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 1ulw_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELGA GGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.607 177.584 0.039 0.000 1.274 5 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 5 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 6 P HA 0.414 nan 4.420 nan 0.000 0.274 6 P C -0.021 177.409 177.300 0.218 0.000 1.231 6 P CA 0.009 63.211 63.100 0.170 0.000 0.790 6 P CB 1.092 32.938 31.700 0.244 0.000 0.951 7 S N 1.336 117.152 115.700 0.194 0.000 2.549 7 S HA 0.324 4.889 4.470 0.158 0.000 0.279 7 S C -0.296 174.427 174.600 0.204 0.000 1.321 7 S CA -0.033 58.264 58.200 0.162 0.000 1.054 7 S CB -0.411 62.852 63.200 0.105 0.000 0.899 7 S HN 0.454 nan 8.310 nan 0.000 0.497 8 F N 4.978 124.882 119.950 -0.077 0.000 2.563 8 F HA 0.568 5.191 4.527 0.160 0.000 0.316 8 F C -2.326 173.390 175.800 -0.139 0.000 1.076 8 F CA -2.180 55.646 58.000 -0.290 0.000 0.921 8 F CB 1.497 40.225 39.000 -0.453 0.000 1.209 8 F HN 0.346 nan 8.300 nan 0.000 0.462 9 P HA 0.121 nan 4.420 nan 0.000 0.272 9 P C -0.964 175.815 177.300 -0.868 0.000 1.230 9 P CA 0.120 62.102 63.100 -1.864 0.000 0.788 9 P CB 0.615 31.625 31.700 -1.150 0.000 0.949 10 F N -0.582 118.956 119.950 -0.687 0.000 2.368 10 F HA 0.288 4.907 4.527 0.155 0.000 0.315 10 F C 1.443 177.069 175.800 -0.291 0.000 1.145 10 F CA -0.494 57.302 58.000 -0.340 0.000 1.095 10 F CB 0.034 38.839 39.000 -0.325 0.000 1.286 10 F HN 0.152 nan 8.300 nan 0.000 0.530 11 S N 0.584 116.289 115.700 0.008 0.000 2.578 11 S HA 0.462 5.027 4.470 0.158 0.000 0.283 11 S C -0.005 174.556 174.600 -0.066 0.000 1.195 11 S CA -0.898 57.273 58.200 -0.048 0.000 1.050 11 S CB 0.895 64.069 63.200 -0.043 0.000 1.012 11 S HN 0.367 nan 8.310 nan 0.000 0.511 12 R N 1.011 121.473 120.500 -0.062 0.000 2.679 12 R HA 0.136 4.571 4.340 0.158 0.000 0.268 12 R C 1.359 177.612 176.300 -0.078 0.000 1.044 12 R CA 0.098 56.158 56.100 -0.066 0.000 1.105 12 R CB 0.111 30.377 30.300 -0.056 0.000 0.989 12 R HN 0.770 nan 8.270 nan 0.000 0.447 13 A N 1.662 124.433 122.820 -0.082 0.000 1.972 13 A HA -0.121 4.294 4.320 0.158 0.000 0.219 13 A C 0.806 178.347 177.584 -0.071 0.000 1.169 13 A CA 1.819 53.809 52.037 -0.079 0.000 0.635 13 A CB -0.144 18.814 19.000 -0.070 0.000 0.810 13 A HN 0.818 nan 8.150 nan 0.000 0.446 14 S N -5.343 110.306 115.700 -0.086 0.000 2.661 14 S HA 0.507 5.071 4.470 0.158 0.000 0.268 14 S C 1.126 175.610 174.600 -0.194 0.000 1.162 14 S CA 0.269 58.406 58.200 -0.105 0.000 0.817 14 S CB 0.479 63.628 63.200 -0.084 0.000 1.141 14 S HN 1.129 nan 8.310 nan 0.000 0.477 15 G N 1.574 110.201 108.800 -0.289 0.000 2.766 15 G HA2 -0.158 3.897 3.960 0.158 0.000 0.222 15 G HA3 -0.158 3.897 3.960 0.158 0.000 0.222 15 G C -0.722 173.576 174.900 -1.003 0.000 1.225 15 G CA 1.780 46.449 45.100 -0.718 0.000 0.784 15 G HN 0.763 nan 8.290 nan 0.000 0.631 16 P HA 0.244 nan 4.420 nan 0.000 0.266 16 P C -0.315 176.993 177.300 0.015 0.000 1.381 16 P CA 0.122 63.037 63.100 -0.307 0.000 0.940 16 P CB 0.392 32.070 31.700 -0.036 0.000 1.435 17 E N 0.925 121.082 120.200 -0.071 0.000 2.212 17 E HA 0.468 4.912 4.350 0.158 0.000 0.270 17 E C -2.660 173.929 176.600 -0.019 0.000 0.956 17 E CA -2.705 53.679 56.400 -0.027 0.000 0.825 17 E CB 0.752 30.429 29.700 -0.038 0.000 1.167 17 E HN 0.042 nan 8.360 nan 0.000 0.400 18 P HA 0.130 nan 4.420 nan 0.000 0.274 18 P C -2.558 174.736 177.300 -0.009 0.000 1.246 18 P CA -1.277 61.859 63.100 0.060 0.000 0.795 18 P CB -0.137 31.649 31.700 0.144 0.000 1.006 19 P HA -0.050 nan 4.420 nan 0.000 0.265 19 P C 0.333 177.493 177.300 -0.233 0.000 1.187 19 P CA 0.552 63.515 63.100 -0.228 0.000 0.766 19 P CB 0.209 31.662 31.700 -0.411 0.000 0.820 20 A N 3.274 125.968 122.820 -0.210 0.000 2.121 20 A HA -0.175 4.240 4.320 0.158 0.000 0.218 20 A C 1.749 179.215 177.584 -0.196 0.000 1.154 20 A CA 1.435 53.376 52.037 -0.160 0.000 0.679 20 A CB -0.840 18.077 19.000 -0.138 0.000 0.795 20 A HN 0.518 nan 8.150 nan 0.000 0.458 21 E N -0.363 119.606 120.200 -0.386 0.000 2.106 21 E HA -0.098 4.347 4.350 0.158 0.000 0.192 21 E C 1.450 178.019 176.600 -0.052 0.000 0.984 21 E CA 1.095 57.256 56.400 -0.399 0.000 0.806 21 E CB -0.469 28.609 29.700 -1.036 0.000 0.750 21 E HN 0.780 nan 8.360 nan 0.000 0.458 22 F N 0.741 120.718 119.950 0.044 0.000 2.091 22 F HA -0.283 4.337 4.527 0.155 0.000 0.299 22 F C 2.442 178.268 175.800 0.043 0.000 1.103 22 F CA 0.475 58.533 58.000 0.096 0.000 1.228 22 F CB -0.299 38.771 39.000 0.118 0.000 0.984 22 F HN 0.107 nan 8.300 nan 0.000 0.477 23 A N 0.297 123.242 122.820 0.209 0.000 1.940 23 A HA -0.227 4.188 4.320 0.158 0.000 0.219 23 A C 2.068 179.697 177.584 0.075 0.000 1.176 23 A CA 1.826 53.929 52.037 0.109 0.000 0.631 23 A CB -0.578 18.458 19.000 0.060 0.000 0.814 23 A HN 0.352 nan 8.150 nan 0.000 0.446 24 K N -0.447 119.986 120.400 0.055 0.000 2.062 24 K HA 0.065 4.480 4.320 0.158 0.000 0.205 24 K C 1.809 178.441 176.600 0.054 0.000 1.051 24 K CA 1.186 57.491 56.287 0.030 0.000 0.941 24 K CB -0.307 32.187 32.500 -0.010 0.000 0.719 24 K HN 0.454 nan 8.250 nan 0.000 0.440 25 L N 0.569 121.850 121.223 0.097 0.000 2.109 25 L HA -0.100 4.335 4.340 0.158 0.000 0.207 25 L C 2.453 179.379 176.870 0.094 0.000 1.086 25 L CA 1.006 55.916 54.840 0.117 0.000 0.760 25 L CB -0.336 41.845 42.059 0.204 0.000 0.910 25 L HN 0.133 nan 8.230 nan 0.000 0.437 26 R N -0.017 120.541 120.500 0.097 0.000 2.120 26 R HA -0.135 4.300 4.340 0.158 0.000 0.234 26 R C 2.264 178.588 176.300 0.039 0.000 1.123 26 R CA 1.343 57.479 56.100 0.061 0.000 0.975 26 R CB -0.271 30.065 30.300 0.060 0.000 0.866 26 R HN 0.372 nan 8.270 nan 0.000 0.446 27 A N 0.007 122.850 122.820 0.039 0.000 1.943 27 A HA -0.056 4.359 4.320 0.158 0.000 0.213 27 A C 1.797 179.393 177.584 0.019 0.000 1.181 27 A CA 1.454 53.505 52.037 0.023 0.000 0.653 27 A CB 0.110 19.121 19.000 0.019 0.000 0.833 27 A HN 0.403 nan 8.150 nan 0.000 0.451 28 T N -4.899 109.670 114.554 0.026 0.000 3.058 28 T HA 0.294 4.739 4.350 0.158 0.000 0.278 28 T C -0.036 174.682 174.700 0.031 0.000 0.974 28 T CA 0.270 62.384 62.100 0.022 0.000 0.893 28 T CB -0.003 68.875 68.868 0.017 0.000 1.138 28 T HN 0.234 nan 8.240 nan 0.000 0.529 29 N N 1.520 120.246 118.700 0.044 0.000 2.926 29 N HA 0.242 5.076 4.740 0.158 0.000 0.201 29 N C -2.388 173.167 175.510 0.075 0.000 1.419 29 N CA -1.200 51.886 53.050 0.059 0.000 0.838 29 N CB 1.297 39.824 38.487 0.066 0.000 1.534 29 N HN -0.071 nan 8.380 nan 0.000 0.569 30 P HA -0.098 nan 4.420 nan 0.000 0.217 30 P C -0.218 177.115 177.300 0.054 0.000 1.148 30 P CA 0.946 64.073 63.100 0.044 0.000 0.828 30 P CB 0.598 32.304 31.700 0.009 0.000 0.783 31 V N 0.599 120.555 119.914 0.069 0.000 2.409 31 V HA 0.392 4.607 4.120 0.158 0.000 0.290 31 V C 0.180 176.433 176.094 0.266 0.000 1.017 31 V CA -0.379 61.989 62.300 0.113 0.000 0.841 31 V CB 1.339 33.155 31.823 -0.012 0.000 1.003 31 V HN 0.257 nan 8.190 nan 0.000 0.426 32 S N 3.827 119.719 115.700 0.319 0.000 2.638 32 S HA 0.656 5.221 4.470 0.158 0.000 0.274 32 S C -1.223 173.437 174.600 0.099 0.000 1.157 32 S CA -1.032 57.329 58.200 0.269 0.000 0.826 32 S CB 2.222 65.510 63.200 0.146 0.000 1.139 32 S HN 0.524 nan 8.310 nan 0.000 0.474 33 Q N 0.575 120.249 119.800 -0.210 0.000 2.235 33 Q HA 0.633 5.068 4.340 0.158 0.000 0.250 33 Q C -0.360 175.527 176.000 -0.189 0.000 0.909 33 Q CA -0.828 54.723 55.803 -0.419 0.000 0.910 33 Q CB 1.828 30.146 28.738 -0.699 0.000 1.223 33 Q HN 0.750 nan 8.270 nan 0.000 0.432 34 V N -1.229 118.574 119.914 -0.185 0.000 3.074 34 V HA 0.619 4.834 4.120 0.158 0.000 0.314 34 V C -0.834 175.216 176.094 -0.073 0.000 1.117 34 V CA -1.131 61.128 62.300 -0.068 0.000 1.014 34 V CB 2.060 33.833 31.823 -0.083 0.000 1.057 34 V HN 0.680 nan 8.190 nan 0.000 0.438 35 K N 2.145 122.546 120.400 0.001 0.000 2.185 35 K HA 0.654 5.069 4.320 0.158 0.000 0.269 35 K C -0.975 175.649 176.600 0.040 0.000 0.987 35 K CA -0.700 55.582 56.287 -0.009 0.000 0.865 35 K CB 1.415 33.913 32.500 -0.002 0.000 1.090 35 K HN 0.818 nan 8.250 nan 0.000 0.450 36 L N 3.981 125.215 121.223 0.019 0.000 2.472 36 L HA 0.285 4.720 4.340 0.158 0.000 0.256 36 L C 1.600 178.509 176.870 0.065 0.000 1.111 36 L CA -0.791 54.103 54.840 0.091 0.000 0.800 36 L CB 0.100 42.216 42.059 0.096 0.000 1.286 36 L HN 0.778 nan 8.230 nan 0.000 0.479 37 F N 0.485 120.442 119.950 0.013 0.000 2.236 37 F HA -0.217 4.405 4.527 0.159 0.000 0.302 37 F C 1.495 177.298 175.800 0.006 0.000 1.073 37 F CA 1.143 59.147 58.000 0.006 0.000 1.336 37 F CB -0.795 38.207 39.000 0.004 0.000 1.040 37 F HN 0.593 nan 8.300 nan 0.000 0.507 38 D N -1.160 118.630 120.400 -1.016 0.000 2.340 38 D HA 0.251 4.985 4.640 0.158 0.000 0.217 38 D C 1.883 177.980 176.300 -0.339 0.000 1.081 38 D CA 0.404 53.939 54.000 -0.775 0.000 0.842 38 D CB -0.106 40.127 40.800 -0.945 0.000 0.934 38 D HN 0.512 nan 8.370 nan 0.000 0.511 39 G N 0.329 108.994 108.800 -0.226 0.000 2.199 39 G HA2 -0.315 3.740 3.960 0.158 0.000 0.254 39 G HA3 -0.315 3.740 3.960 0.158 0.000 0.254 39 G C 0.575 175.404 174.900 -0.119 0.000 0.982 39 G CA 0.454 45.476 45.100 -0.129 0.000 0.632 39 G HN 0.806 nan 8.290 nan 0.000 0.529 40 S N -0.026 115.587 115.700 -0.146 0.000 2.606 40 S HA 0.732 5.296 4.470 0.158 0.000 0.257 40 S C 0.454 174.993 174.600 -0.102 0.000 1.327 40 S CA -0.227 57.906 58.200 -0.112 0.000 0.984 40 S CB 1.344 64.481 63.200 -0.105 0.000 0.941 40 S HN 0.768 nan 8.310 nan 0.000 0.576 41 L N 0.289 121.445 121.223 -0.111 0.000 2.303 41 L HA 0.880 5.314 4.340 0.158 0.000 0.266 41 L C 0.035 176.805 176.870 -0.166 0.000 1.011 41 L CA -0.997 53.750 54.840 -0.155 0.000 0.818 41 L CB 1.762 43.695 42.059 -0.210 0.000 1.326 41 L HN 0.976 nan 8.230 nan 0.000 0.435 42 A N 0.190 122.873 122.820 -0.227 0.000 2.604 42 A HA 0.616 5.031 4.320 0.158 0.000 0.295 42 A C -2.328 175.100 177.584 -0.259 0.000 1.067 42 A CA -0.546 51.375 52.037 -0.193 0.000 0.683 42 A CB 0.815 19.727 19.000 -0.146 0.000 1.281 42 A HN 0.621 nan 8.150 nan 0.000 0.407 43 W N 0.491 121.715 121.300 -0.126 0.000 2.316 43 W HA 0.571 5.325 4.660 0.157 0.000 0.321 43 W C -0.135 176.275 176.519 -0.181 0.000 1.203 43 W CA -0.040 57.233 57.345 -0.119 0.000 1.214 43 W CB 1.541 30.952 29.460 -0.082 0.000 1.169 43 W HN 0.547 nan 8.180 nan 0.000 0.561 44 L N 4.553 125.823 121.223 0.078 0.000 2.305 44 L HA 0.624 5.059 4.340 0.158 0.000 0.284 44 L C -0.985 175.899 176.870 0.023 0.000 1.013 44 L CA -0.756 54.036 54.840 -0.081 0.000 0.819 44 L CB 1.106 43.063 42.059 -0.170 0.000 1.227 44 L HN 0.161 nan 8.230 nan 0.000 0.417 45 V N 4.564 124.459 119.914 -0.032 0.000 2.398 45 V HA 0.430 4.645 4.120 0.158 0.000 0.286 45 V C 0.925 176.972 176.094 -0.080 0.000 1.026 45 V CA 0.290 62.572 62.300 -0.031 0.000 0.868 45 V CB 1.226 33.028 31.823 -0.034 0.000 0.982 45 V HN 0.938 nan 8.190 nan 0.000 0.443 46 T N 0.642 115.161 114.554 -0.058 0.000 2.969 46 T HA 0.242 4.686 4.350 0.158 0.000 0.250 46 T C 0.673 175.324 174.700 -0.083 0.000 1.021 46 T CA -0.223 61.812 62.100 -0.107 0.000 1.003 46 T CB 0.316 69.176 68.868 -0.014 0.000 1.040 46 T HN 0.338 nan 8.240 nan 0.000 0.492 47 K N 1.895 122.270 120.400 -0.042 0.000 2.218 47 K HA 0.205 4.619 4.320 0.158 0.000 0.276 47 K C 1.016 177.611 176.600 -0.009 0.000 1.022 47 K CA -0.449 55.830 56.287 -0.013 0.000 0.946 47 K CB 0.733 33.226 32.500 -0.011 0.000 1.000 47 K HN 0.193 nan 8.250 nan 0.000 0.468 48 H N 4.526 123.557 119.070 -0.064 0.000 2.265 48 H HA -0.206 4.444 4.556 0.157 0.000 0.295 48 H C 1.582 176.846 175.328 -0.107 0.000 1.084 48 H CA 2.729 58.730 56.048 -0.078 0.000 1.261 48 H CB 0.441 30.154 29.762 -0.081 0.000 1.360 48 H HN 0.621 nan 8.280 nan 0.000 0.487 49 K N 0.014 120.481 120.400 0.113 0.000 2.074 49 K HA -0.158 4.257 4.320 0.158 0.000 0.209 49 K C 1.641 178.239 176.600 -0.004 0.000 1.048 49 K CA 1.979 58.297 56.287 0.052 0.000 0.926 49 K CB -0.142 32.375 32.500 0.028 0.000 0.713 49 K HN 0.220 nan 8.250 nan 0.000 0.444 50 D N 1.041 121.425 120.400 -0.026 0.000 2.183 50 D HA -0.071 4.663 4.640 0.158 0.000 0.203 50 D C 2.162 178.475 176.300 0.021 0.000 0.969 50 D CA 0.886 54.878 54.000 -0.013 0.000 0.842 50 D CB -0.087 40.676 40.800 -0.062 0.000 0.957 50 D HN 0.094 nan 8.370 nan 0.000 0.484 51 V N 0.774 120.642 119.914 -0.077 0.000 2.343 51 V HA -0.247 3.967 4.120 0.158 0.000 0.247 51 V C 2.670 178.698 176.094 -0.111 0.000 1.051 51 V CA 1.175 63.410 62.300 -0.110 0.000 1.036 51 V CB -0.461 31.240 31.823 -0.204 0.000 0.654 51 V HN 0.282 nan 8.190 nan 0.000 0.451 52 C N -0.462 118.702 119.300 -0.228 0.000 2.429 52 C HA -0.161 4.394 4.460 0.158 0.000 0.277 52 C C 2.570 177.610 174.990 0.084 0.000 1.262 52 C CA 1.145 60.013 59.018 -0.249 0.000 1.733 52 C CB -1.198 26.247 27.740 -0.492 0.000 2.010 52 C HN 0.685 nan 8.230 nan 0.000 0.483 53 F N 1.597 121.528 119.950 -0.031 0.000 2.134 53 F HA -0.127 4.494 4.527 0.157 0.000 0.299 53 F C 2.167 177.977 175.800 0.016 0.000 1.097 53 F CA 1.692 59.699 58.000 0.010 0.000 1.264 53 F CB -0.458 38.528 39.000 -0.023 0.000 1.001 53 F HN 0.028 nan 8.300 nan 0.000 0.479 54 V N 0.685 120.687 119.914 0.146 0.000 2.407 54 V HA -0.279 3.936 4.120 0.158 0.000 0.248 54 V C 2.737 178.801 176.094 -0.050 0.000 1.055 54 V CA 1.757 64.075 62.300 0.031 0.000 1.049 54 V CB -1.529 30.342 31.823 0.080 0.000 0.662 54 V HN 0.500 nan 8.190 nan 0.000 0.455 55 A N 0.267 123.101 122.820 0.023 0.000 2.066 55 A HA -0.134 4.280 4.320 0.158 0.000 0.218 55 A C 2.290 179.908 177.584 0.057 0.000 1.157 55 A CA 2.070 54.155 52.037 0.081 0.000 0.670 55 A CB -0.481 18.649 19.000 0.216 0.000 0.804 55 A HN 0.644 nan 8.150 nan 0.000 0.453 56 T N -4.427 110.122 114.554 -0.008 0.000 2.975 56 T HA 0.233 4.677 4.350 0.158 0.000 0.257 56 T C 0.827 175.416 174.700 -0.184 0.000 1.003 56 T CA 0.584 62.650 62.100 -0.057 0.000 0.932 56 T CB -0.361 68.515 68.868 0.013 0.000 1.087 56 T HN 0.212 nan 8.240 nan 0.000 0.512 57 S N 1.617 117.084 115.700 -0.389 0.000 2.525 57 S HA 0.074 4.639 4.470 0.158 0.000 0.285 57 S C 0.846 175.317 174.600 -0.215 0.000 1.283 57 S CA -0.312 57.604 58.200 -0.475 0.000 1.072 57 S CB 0.550 63.224 63.200 -0.878 0.000 0.867 57 S HN 0.459 nan 8.310 nan 0.000 0.492 58 E N 3.688 123.805 120.200 -0.139 0.000 2.482 58 E HA 0.026 4.471 4.350 0.158 0.000 0.196 58 E C 1.269 177.844 176.600 -0.042 0.000 1.047 58 E CA 0.659 57.021 56.400 -0.064 0.000 0.869 58 E CB 0.098 29.775 29.700 -0.038 0.000 0.836 58 E HN 0.638 nan 8.360 nan 0.000 0.520 59 K N 0.159 120.525 120.400 -0.056 0.000 2.426 59 K HA 0.141 4.556 4.320 0.158 0.000 0.193 59 K C 0.035 176.633 176.600 -0.003 0.000 1.028 59 K CA 0.238 56.517 56.287 -0.013 0.000 1.047 59 K CB 0.303 32.812 32.500 0.014 0.000 0.821 59 K HN 0.102 nan 8.250 nan 0.000 0.513 60 L N 0.132 121.338 121.223 -0.027 0.000 2.334 60 L HA 0.346 4.780 4.340 0.158 0.000 0.273 60 L C -0.087 176.796 176.870 0.023 0.000 1.013 60 L CA -0.820 54.020 54.840 0.000 0.000 0.816 60 L CB 1.853 43.897 42.059 -0.026 0.000 1.278 60 L HN -0.158 nan 8.230 nan 0.000 0.431 61 S N 0.486 116.222 115.700 0.061 0.000 2.542 61 S HA 0.425 4.990 4.470 0.158 0.000 0.293 61 S C 0.055 174.738 174.600 0.138 0.000 1.089 61 S CA -0.703 57.547 58.200 0.082 0.000 0.961 61 S CB 1.838 65.087 63.200 0.082 0.000 1.062 61 S HN 0.688 nan 8.310 nan 0.000 0.483 62 K N 1.860 122.312 120.400 0.087 0.000 2.358 62 K HA 0.231 4.645 4.320 0.158 0.000 0.197 62 K C -0.380 176.165 176.600 -0.091 0.000 1.025 62 K CA 0.035 56.371 56.287 0.082 0.000 1.104 62 K CB 0.609 33.039 32.500 -0.116 0.000 0.855 62 K HN 0.454 nan 8.250 nan 0.000 0.531 63 V N 2.626 122.503 119.914 -0.061 0.000 2.450 63 V HA 0.028 4.243 4.120 0.158 0.000 0.281 63 V C 1.222 177.112 176.094 -0.340 0.000 1.019 63 V CA 0.328 62.540 62.300 -0.146 0.000 1.062 63 V CB 0.513 32.312 31.823 -0.040 0.000 0.979 63 V HN 0.259 nan 8.190 nan 0.000 0.477 64 R N 2.343 122.497 120.500 -0.578 0.000 2.307 64 R HA -0.058 4.376 4.340 0.158 0.000 0.199 64 R C 1.934 178.068 176.300 -0.276 0.000 1.000 64 R CA 1.076 56.694 56.100 -0.803 0.000 1.023 64 R CB -0.181 29.667 30.300 -0.753 0.000 0.908 64 R HN 0.916 nan 8.270 nan 0.000 0.473 65 T N -2.113 112.352 114.554 -0.148 0.000 3.113 65 T HA 0.093 4.537 4.350 0.158 0.000 0.256 65 T C 0.928 175.629 174.700 0.002 0.000 1.131 65 T CA -0.089 61.982 62.100 -0.048 0.000 1.074 65 T CB 0.120 68.968 68.868 -0.034 0.000 0.944 65 T HN 0.018 nan 8.240 nan 0.000 0.516 66 R N 1.615 122.125 120.500 0.017 0.000 2.594 66 R HA 0.302 4.737 4.340 0.158 0.000 0.272 66 R C 0.184 176.551 176.300 0.111 0.000 1.074 66 R CA -0.532 55.610 56.100 0.071 0.000 1.105 66 R CB 0.339 30.700 30.300 0.100 0.000 1.008 66 R HN 0.240 nan 8.270 nan 0.000 0.472 67 Q N 0.605 120.459 119.800 0.089 0.000 2.330 67 Q HA 0.133 4.567 4.340 0.158 0.000 0.279 67 Q C 0.722 176.785 176.000 0.106 0.000 1.024 67 Q CA 1.563 57.417 55.803 0.085 0.000 0.900 67 Q CB 0.740 29.513 28.738 0.059 0.000 1.221 67 Q HN 0.797 nan 8.270 nan 0.000 0.396 68 G N 3.286 112.146 108.800 0.100 0.000 2.157 68 G HA2 -0.313 3.741 3.960 0.158 0.000 0.248 68 G HA3 -0.313 3.741 3.960 0.158 0.000 0.248 68 G C -0.189 174.764 174.900 0.089 0.000 0.979 68 G CA -0.040 45.108 45.100 0.080 0.000 0.650 68 G HN 0.628 nan 8.290 nan 0.000 0.529 69 F N 3.569 123.539 119.950 0.033 0.000 2.578 69 F HA 0.448 5.070 4.527 0.157 0.000 0.376 69 F C -1.041 174.787 175.800 0.047 0.000 1.085 69 F CA -1.423 56.599 58.000 0.036 0.000 1.260 69 F CB 0.775 39.794 39.000 0.032 0.000 1.095 69 F HN 0.007 nan 8.300 nan 0.000 0.573 70 P HA 0.029 nan 4.420 nan 0.000 0.252 70 P C -1.005 176.254 177.300 -0.068 0.000 1.727 70 P CA -0.019 62.916 63.100 -0.274 0.000 1.134 70 P CB 0.232 31.740 31.700 -0.320 0.000 1.876 71 E N 2.336 122.649 120.200 0.188 0.000 2.289 71 E HA 0.152 4.596 4.350 0.158 0.000 0.278 71 E C 1.159 177.935 176.600 0.294 0.000 1.032 71 E CA -0.453 56.117 56.400 0.283 0.000 0.854 71 E CB 1.584 31.491 29.700 0.345 0.000 1.046 71 E HN 0.445 nan 8.360 nan 0.000 0.409 72 L N 0.929 122.248 121.223 0.160 0.000 2.529 72 L HA 0.224 4.658 4.340 0.158 0.000 0.223 72 L C 1.079 177.834 176.870 -0.191 0.000 1.113 72 L CA 0.150 55.061 54.840 0.119 0.000 0.861 72 L CB 0.285 42.383 42.059 0.065 0.000 1.012 72 L HN 0.405 nan 8.230 nan 0.000 0.461 73 G N -2.060 106.421 108.800 -0.532 0.000 2.672 73 G HA2 0.491 4.546 3.960 0.158 0.000 0.292 73 G HA3 0.491 4.546 3.960 0.158 0.000 0.292 73 G C 0.411 174.568 174.900 -1.238 0.000 1.375 73 G CA 0.101 44.532 45.100 -1.114 0.000 0.890 73 G HN -0.114 nan 8.290 nan 0.000 0.476 74 A N 0.018 122.143 122.820 -1.158 0.000 1.940 74 A HA 0.089 4.503 4.320 0.158 0.000 0.219 74 A C 2.550 180.068 177.584 -0.109 0.000 1.176 74 A CA 2.753 54.625 52.037 -0.276 0.000 0.631 74 A CB -0.901 18.084 19.000 -0.024 0.000 0.814 74 A HN 1.414 nan 8.150 nan 0.000 0.446 75 G N -0.626 108.077 108.800 -0.162 0.000 2.418 75 G HA2 0.022 4.077 3.960 0.158 0.000 0.217 75 G HA3 0.022 4.077 3.960 0.158 0.000 0.217 75 G C 1.530 176.408 174.900 -0.037 0.000 1.158 75 G CA 1.220 46.278 45.100 -0.071 0.000 0.771 75 G HN 0.715 nan 8.290 nan 0.000 0.545 76 G N 0.530 109.292 108.800 -0.063 0.000 2.440 76 G HA2 -0.235 3.819 3.960 0.158 0.000 0.218 76 G HA3 -0.235 3.819 3.960 0.158 0.000 0.218 76 G C 1.663 176.609 174.900 0.077 0.000 1.154 76 G CA 1.325 46.435 45.100 0.016 0.000 0.767 76 G HN 0.517 nan 8.290 nan 0.000 0.552 77 K N -0.305 120.165 120.400 0.116 0.000 2.020 77 K HA -0.210 4.205 4.320 0.158 0.000 0.212 77 K C 2.652 179.309 176.600 0.096 0.000 1.050 77 K CA 1.833 58.221 56.287 0.169 0.000 0.929 77 K CB -0.133 32.526 32.500 0.265 0.000 0.714 77 K HN 0.207 nan 8.250 nan 0.000 0.443 78 Q N -0.068 119.773 119.800 0.067 0.000 2.083 78 Q HA 0.009 4.444 4.340 0.158 0.000 0.198 78 Q C 1.923 177.939 176.000 0.027 0.000 0.969 78 Q CA 1.686 57.515 55.803 0.042 0.000 0.838 78 Q CB -0.365 28.392 28.738 0.032 0.000 0.900 78 Q HN 0.457 nan 8.270 nan 0.000 0.436 79 A N 0.567 123.401 122.820 0.023 0.000 1.940 79 A HA -0.157 4.258 4.320 0.158 0.000 0.219 79 A C 2.213 179.797 177.584 0.000 0.000 1.176 79 A CA 1.802 53.847 52.037 0.013 0.000 0.631 79 A CB -0.924 18.086 19.000 0.016 0.000 0.814 79 A HN 0.370 nan 8.150 nan 0.000 0.446 80 A N -0.420 122.401 122.820 0.001 0.000 2.019 80 A HA -0.119 4.296 4.320 0.158 0.000 0.219 80 A C 2.005 179.568 177.584 -0.035 0.000 1.164 80 A CA 1.655 53.670 52.037 -0.038 0.000 0.644 80 A CB -0.270 18.712 19.000 -0.030 0.000 0.805 80 A HN 0.389 nan 8.150 nan 0.000 0.449 81 K N 0.488 120.883 120.400 -0.008 0.000 2.097 81 K HA 0.076 4.490 4.320 0.158 0.000 0.205 81 K C 1.342 177.936 176.600 -0.009 0.000 1.050 81 K CA 0.906 57.190 56.287 -0.005 0.000 0.938 81 K CB -1.144 31.361 32.500 0.008 0.000 0.718 81 K HN 0.478 nan 8.250 nan 0.000 0.442 82 A N 1.996 124.811 122.820 -0.008 0.000 2.346 82 A HA 0.032 4.447 4.320 0.158 0.000 0.255 82 A C 0.179 177.758 177.584 -0.008 0.000 1.113 82 A CA -0.277 51.756 52.037 -0.007 0.000 0.798 82 A CB -0.022 18.975 19.000 -0.005 0.000 1.073 82 A HN 0.217 nan 8.150 nan 0.000 0.502 83 K N 1.103 121.502 120.400 -0.001 0.000 2.436 83 K HA 0.170 4.585 4.320 0.158 0.000 0.282 83 K C -2.083 174.520 176.600 0.006 0.000 1.044 83 K CA -0.896 55.394 56.287 0.006 0.000 1.028 83 K CB 0.192 32.700 32.500 0.014 0.000 0.919 83 K HN 0.528 nan 8.250 nan 0.000 0.474 84 P HA 0.087 nan 4.420 nan 0.000 0.282 84 P C -0.736 176.581 177.300 0.027 0.000 1.249 84 P CA -0.495 62.605 63.100 0.001 0.000 0.806 84 P CB 1.367 33.061 31.700 -0.011 0.000 0.984 85 T N -1.371 113.185 114.554 0.003 0.000 2.910 85 T HA 0.316 4.760 4.350 0.158 0.000 0.279 85 T C 1.282 176.001 174.700 0.032 0.000 0.989 85 T CA -0.657 61.447 62.100 0.007 0.000 0.968 85 T CB 0.208 69.020 68.868 -0.094 0.000 1.135 85 T HN 0.356 nan 8.240 nan 0.000 0.562 86 F N -0.097 119.917 119.950 0.106 0.000 2.307 86 F HA -0.015 4.606 4.527 0.157 0.000 0.301 86 F C 2.122 178.099 175.800 0.295 0.000 1.076 86 F CA 0.775 58.885 58.000 0.183 0.000 1.383 86 F CB -1.356 37.703 39.000 0.099 0.000 1.055 86 F HN 0.310 nan 8.300 nan 0.000 0.526 87 V N 1.390 121.156 119.914 -0.246 0.000 2.469 87 V HA -0.234 3.981 4.120 0.158 0.000 0.251 87 V C 0.857 176.976 176.094 0.042 0.000 1.064 87 V CA 2.492 64.757 62.300 -0.058 0.000 1.066 87 V CB -0.592 31.092 31.823 -0.232 0.000 0.667 87 V HN 0.432 nan 8.190 nan 0.000 0.461 88 D N 0.060 120.471 120.400 0.018 0.000 2.643 88 D HA 0.328 5.063 4.640 0.158 0.000 0.244 88 D C 0.079 176.401 176.300 0.037 0.000 1.257 88 D CA 0.149 54.129 54.000 -0.034 0.000 0.831 88 D CB 0.415 41.147 40.800 -0.115 0.000 1.043 88 D HN 0.442 nan 8.370 nan 0.000 0.488 89 M N -0.008 119.706 119.600 0.190 0.000 2.662 89 M HA 0.331 4.905 4.480 0.158 0.000 0.310 89 M C -0.442 175.996 176.300 0.229 0.000 1.204 89 M CA -0.800 54.623 55.300 0.205 0.000 0.891 89 M CB 2.406 35.172 32.600 0.278 0.000 1.732 89 M HN -0.295 nan 8.290 nan 0.000 0.467 90 D N 0.675 121.174 120.400 0.165 0.000 2.449 90 D HA 0.546 5.281 4.640 0.158 0.000 0.250 90 D C -2.511 173.874 176.300 0.141 0.000 1.050 90 D CA -1.336 52.745 54.000 0.135 0.000 1.024 90 D CB 1.116 41.968 40.800 0.086 0.000 1.218 90 D HN 0.147 nan 8.370 nan 0.000 0.566 91 P HA 0.135 nan 4.420 nan 0.000 0.272 91 P C -1.750 175.589 177.300 0.064 0.000 1.223 91 P CA -0.727 62.429 63.100 0.094 0.000 0.784 91 P CB 0.368 32.104 31.700 0.059 0.000 0.923 92 P HA 0.044 nan 4.420 nan 0.000 0.245 92 P C 0.637 177.983 177.300 0.077 0.000 1.203 92 P CA 0.740 63.867 63.100 0.046 0.000 0.792 92 P CB 0.413 32.115 31.700 0.003 0.000 0.997 93 E N -0.546 119.709 120.200 0.091 0.000 2.160 93 E HA -0.210 4.235 4.350 0.158 0.000 0.195 93 E C 2.119 178.832 176.600 0.188 0.000 0.991 93 E CA 0.939 57.419 56.400 0.135 0.000 0.810 93 E CB -1.060 28.712 29.700 0.120 0.000 0.742 93 E HN 0.502 nan 8.360 nan 0.000 0.466 94 H N 0.123 119.246 119.070 0.089 0.000 2.254 94 H HA -0.148 4.503 4.556 0.157 0.000 0.294 94 H C 1.671 176.999 175.328 0.000 0.000 1.071 94 H CA 1.785 57.878 56.048 0.075 0.000 1.228 94 H CB 0.017 29.773 29.762 -0.011 0.000 1.358 94 H HN 0.106 nan 8.280 nan 0.000 0.495 95 M N 0.254 119.672 119.600 -0.302 0.000 2.374 95 M HA -0.119 4.456 4.480 0.158 0.000 0.264 95 M C 2.160 178.347 176.300 -0.189 0.000 1.067 95 M CA 1.120 56.194 55.300 -0.376 0.000 1.103 95 M CB -1.340 31.139 32.600 -0.202 0.000 1.402 95 M HN 0.441 nan 8.290 nan 0.000 0.444 96 H N 0.357 119.347 119.070 -0.133 0.000 2.353 96 H HA -0.162 4.488 4.556 0.158 0.000 0.300 96 H C 2.156 177.430 175.328 -0.090 0.000 1.090 96 H CA 2.422 58.421 56.048 -0.081 0.000 1.327 96 H CB 0.089 29.835 29.762 -0.027 0.000 1.383 96 H HN 0.509 nan 8.280 nan 0.000 0.508 97 Q N -0.252 119.489 119.800 -0.097 0.000 2.165 97 Q HA -0.074 4.360 4.340 0.158 0.000 0.197 97 Q C 2.526 178.358 176.000 -0.282 0.000 0.952 97 Q CA 0.661 56.392 55.803 -0.119 0.000 0.848 97 Q CB 0.058 28.862 28.738 0.109 0.000 0.931 97 Q HN 0.409 nan 8.270 nan 0.000 0.470 98 R N 0.433 120.596 120.500 -0.562 0.000 2.105 98 R HA -0.131 4.303 4.340 0.158 0.000 0.239 98 R C 2.233 178.195 176.300 -0.562 0.000 1.135 98 R CA 1.862 57.333 56.100 -1.047 0.000 0.967 98 R CB -0.318 29.209 30.300 -1.289 0.000 0.861 98 R HN 0.330 nan 8.270 nan 0.000 0.442 99 S N -0.076 115.394 115.700 -0.384 0.000 2.469 99 S HA -0.138 4.427 4.470 0.158 0.000 0.238 99 S C 1.894 176.384 174.600 -0.183 0.000 0.998 99 S CA 1.151 59.206 58.200 -0.242 0.000 0.957 99 S CB -0.212 62.873 63.200 -0.190 0.000 0.764 99 S HN 0.390 nan 8.310 nan 0.000 0.514 100 M N 1.200 120.681 119.600 -0.198 0.000 2.296 100 M HA 0.013 4.587 4.480 0.158 0.000 0.265 100 M C 1.771 178.041 176.300 -0.051 0.000 1.064 100 M CA 1.303 56.530 55.300 -0.121 0.000 1.109 100 M CB -0.217 32.320 32.600 -0.106 0.000 1.396 100 M HN 0.491 nan 8.290 nan 0.000 0.430 101 V N -4.958 114.932 119.914 -0.040 0.000 3.502 101 V HA 0.169 4.384 4.120 0.158 0.000 0.288 101 V C 1.405 177.611 176.094 0.187 0.000 1.461 101 V CA 0.085 62.438 62.300 0.089 0.000 1.029 101 V CB -0.269 31.674 31.823 0.200 0.000 0.843 101 V HN 0.271 nan 8.190 nan 0.000 0.438 102 E N 1.792 122.030 120.200 0.062 0.000 2.153 102 E HA -0.091 4.353 4.350 0.158 0.000 0.194 102 E C -0.363 176.334 176.600 0.162 0.000 0.988 102 E CA 1.732 58.220 56.400 0.146 0.000 0.811 102 E CB -0.875 28.805 29.700 -0.033 0.000 0.746 102 E HN 0.531 nan 8.360 nan 0.000 0.466 103 P HA -0.163 nan 4.420 nan 0.000 0.217 103 P C 0.892 178.169 177.300 -0.037 0.000 1.148 103 P CA 1.585 64.686 63.100 0.003 0.000 0.834 103 P CB -0.011 31.674 31.700 -0.025 0.000 0.783 104 T N -2.080 112.402 114.554 -0.120 0.000 3.072 104 T HA -0.001 4.443 4.350 0.158 0.000 0.266 104 T C 0.658 175.077 174.700 -0.468 0.000 1.127 104 T CA 0.898 62.788 62.100 -0.349 0.000 1.107 104 T CB -0.620 67.912 68.868 -0.560 0.000 0.910 104 T HN 0.114 nan 8.240 nan 0.000 0.513 105 F N 1.448 121.413 119.950 0.024 0.000 2.639 105 F HA 0.233 4.855 4.527 0.157 0.000 0.302 105 F C 1.493 177.345 175.800 0.088 0.000 1.097 105 F CA -0.798 57.234 58.000 0.053 0.000 1.294 105 F CB -0.350 38.678 39.000 0.048 0.000 1.027 105 F HN -0.006 nan 8.300 nan 0.000 0.550 106 T N -2.368 112.281 114.554 0.159 0.000 2.813 106 T HA 0.139 4.583 4.350 0.158 0.000 0.297 106 T C -1.653 173.047 174.700 -0.000 0.000 1.036 106 T CA -1.466 60.689 62.100 0.092 0.000 1.044 106 T CB 1.382 70.261 68.868 0.020 0.000 0.993 106 T HN -0.181 nan 8.240 nan 0.000 0.535 107 P HA -0.102 nan 4.420 nan 0.000 0.215 107 P C 1.493 178.734 177.300 -0.098 0.000 1.157 107 P CA 1.271 64.232 63.100 -0.232 0.000 0.874 107 P CB 0.065 31.555 31.700 -0.350 0.000 0.790 108 E N -0.449 119.705 120.200 -0.077 0.000 2.051 108 E HA -0.199 4.246 4.350 0.158 0.000 0.192 108 E C 1.947 178.528 176.600 -0.032 0.000 0.991 108 E CA 1.399 57.771 56.400 -0.048 0.000 0.799 108 E CB -0.655 29.019 29.700 -0.043 0.000 0.748 108 E HN 0.058 nan 8.360 nan 0.000 0.449 109 A N 0.288 123.090 122.820 -0.030 0.000 1.902 109 A HA -0.126 4.289 4.320 0.158 0.000 0.217 109 A C 2.416 179.990 177.584 -0.017 0.000 1.181 109 A CA 1.461 53.478 52.037 -0.033 0.000 0.623 109 A CB -0.630 18.338 19.000 -0.052 0.000 0.818 109 A HN 0.235 nan 8.150 nan 0.000 0.443 110 V N 0.294 120.210 119.914 0.004 0.000 2.427 110 V HA -0.250 3.965 4.120 0.158 0.000 0.248 110 V C 2.522 178.633 176.094 0.028 0.000 1.051 110 V CA 2.320 64.641 62.300 0.035 0.000 1.048 110 V CB -0.633 31.235 31.823 0.074 0.000 0.666 110 V HN 0.715 nan 8.190 nan 0.000 0.456 111 K N 0.282 120.685 120.400 0.006 0.000 2.147 111 K HA -0.189 4.226 4.320 0.158 0.000 0.205 111 K C 1.862 178.470 176.600 0.014 0.000 1.049 111 K CA 1.562 57.852 56.287 0.006 0.000 0.936 111 K CB -0.133 32.360 32.500 -0.011 0.000 0.722 111 K HN 0.415 nan 8.250 nan 0.000 0.446 112 N N 0.763 119.467 118.700 0.007 0.000 2.396 112 N HA -0.083 4.752 4.740 0.158 0.000 0.180 112 N C 1.427 176.956 175.510 0.031 0.000 1.028 112 N CA 0.766 53.822 53.050 0.009 0.000 0.893 112 N CB 0.058 38.540 38.487 -0.007 0.000 0.967 112 N HN 0.257 nan 8.380 nan 0.000 0.440 113 L N 0.281 121.533 121.223 0.049 0.000 2.509 113 L HA 0.008 4.442 4.340 0.158 0.000 0.222 113 L C 2.214 179.161 176.870 0.130 0.000 1.123 113 L CA 0.147 55.051 54.840 0.108 0.000 0.856 113 L CB -0.084 42.048 42.059 0.121 0.000 0.985 113 L HN 0.007 nan 8.230 nan 0.000 0.456 114 Q N 1.385 121.231 119.800 0.077 0.000 2.062 114 Q HA -0.207 4.227 4.340 0.158 0.000 0.209 114 Q C -0.608 175.426 176.000 0.056 0.000 0.996 114 Q CA 2.387 58.225 55.803 0.057 0.000 0.859 114 Q CB -1.316 27.446 28.738 0.039 0.000 0.920 114 Q HN 0.220 nan 8.270 nan 0.000 0.415 115 P HA -0.170 nan 4.420 nan 0.000 0.216 115 P C 0.796 178.152 177.300 0.094 0.000 1.150 115 P CA 1.418 64.556 63.100 0.065 0.000 0.843 115 P CB -0.323 31.415 31.700 0.064 0.000 0.787 116 Y N -0.091 120.220 120.300 0.018 0.000 2.220 116 Y HA -0.125 4.520 4.550 0.159 0.000 0.291 116 Y C 2.063 177.986 175.900 0.040 0.000 1.129 116 Y CA 1.264 59.381 58.100 0.029 0.000 1.161 116 Y CB -0.632 37.845 38.460 0.028 0.000 0.997 116 Y HN -0.210 nan 8.280 nan 0.000 0.522 117 I N 0.378 120.838 120.570 -0.183 0.000 2.226 117 I HA -0.306 3.958 4.170 0.158 0.000 0.245 117 I C 2.426 178.432 176.117 -0.185 0.000 1.100 117 I CA 1.645 62.794 61.300 -0.251 0.000 1.374 117 I CB -0.429 37.537 38.000 -0.058 0.000 1.057 117 I HN 0.295 nan 8.210 nan 0.000 0.413 118 Q N 1.306 121.052 119.800 -0.089 0.000 2.050 118 Q HA -0.235 4.200 4.340 0.158 0.000 0.202 118 Q C 2.237 178.196 176.000 -0.068 0.000 0.980 118 Q CA 1.787 57.557 55.803 -0.055 0.000 0.840 118 Q CB -0.261 28.466 28.738 -0.019 0.000 0.898 118 Q HN 0.326 nan 8.270 nan 0.000 0.424 119 R N -0.992 119.467 120.500 -0.068 0.000 2.083 119 R HA -0.124 4.310 4.340 0.158 0.000 0.237 119 R C 1.964 178.227 176.300 -0.062 0.000 1.137 119 R CA 2.067 58.143 56.100 -0.040 0.000 0.951 119 R CB -0.608 29.700 30.300 0.014 0.000 0.851 119 R HN 0.288 nan 8.270 nan 0.000 0.434 120 T N 0.330 114.780 114.554 -0.174 0.000 2.746 120 T HA -0.100 4.345 4.350 0.158 0.000 0.267 120 T C 1.811 176.460 174.700 -0.084 0.000 1.039 120 T CA 1.485 63.499 62.100 -0.145 0.000 1.142 120 T CB -0.138 68.521 68.868 -0.349 0.000 0.866 120 T HN 0.067 nan 8.240 nan 0.000 0.444 121 V N 1.911 121.771 119.914 -0.090 0.000 2.358 121 V HA -0.144 4.071 4.120 0.158 0.000 0.246 121 V C 2.343 178.464 176.094 0.045 0.000 1.047 121 V CA 1.674 63.978 62.300 0.007 0.000 1.035 121 V CB -0.554 31.275 31.823 0.011 0.000 0.658 121 V HN 0.390 nan 8.190 nan 0.000 0.452 122 D N 0.087 120.476 120.400 -0.017 0.000 2.117 122 D HA -0.157 4.578 4.640 0.158 0.000 0.197 122 D C 1.921 178.206 176.300 -0.025 0.000 0.987 122 D CA 1.351 55.324 54.000 -0.045 0.000 0.829 122 D CB -0.391 40.380 40.800 -0.049 0.000 0.961 122 D HN 0.390 nan 8.370 nan 0.000 0.460 123 D N 0.211 120.617 120.400 0.010 0.000 2.104 123 D HA -0.103 4.631 4.640 0.158 0.000 0.194 123 D C 2.302 178.632 176.300 0.050 0.000 0.994 123 D CA 0.513 54.539 54.000 0.044 0.000 0.830 123 D CB -0.315 40.543 40.800 0.097 0.000 0.959 123 D HN 0.238 nan 8.370 nan 0.000 0.452 124 L N 0.064 121.321 121.223 0.056 0.000 2.156 124 L HA -0.067 4.368 4.340 0.158 0.000 0.208 124 L C 2.461 179.375 176.870 0.075 0.000 1.095 124 L CA 0.416 55.304 54.840 0.080 0.000 0.770 124 L CB -0.202 41.914 42.059 0.096 0.000 0.914 124 L HN 0.036 nan 8.230 nan 0.000 0.439 125 L N -0.557 120.672 121.223 0.009 0.000 2.109 125 L HA -0.158 4.277 4.340 0.158 0.000 0.207 125 L C 2.603 179.410 176.870 -0.105 0.000 1.086 125 L CA 0.706 55.463 54.840 -0.139 0.000 0.760 125 L CB -0.342 41.527 42.059 -0.318 0.000 0.910 125 L HN 0.216 nan 8.230 nan 0.000 0.437 126 E N 0.665 120.818 120.200 -0.078 0.000 2.077 126 E HA -0.244 4.201 4.350 0.158 0.000 0.193 126 E C 2.146 178.754 176.600 0.012 0.000 0.989 126 E CA 1.513 57.884 56.400 -0.048 0.000 0.800 126 E CB -0.091 29.591 29.700 -0.030 0.000 0.746 126 E HN 0.402 nan 8.360 nan 0.000 0.452 127 Q N -0.708 119.111 119.800 0.031 0.000 2.226 127 Q HA -0.112 4.323 4.340 0.158 0.000 0.204 127 Q C 2.225 178.259 176.000 0.056 0.000 0.975 127 Q CA 1.347 57.181 55.803 0.052 0.000 0.866 127 Q CB -0.122 28.654 28.738 0.064 0.000 0.915 127 Q HN 0.411 nan 8.270 nan 0.000 0.440 128 M N 0.188 119.812 119.600 0.040 0.000 2.156 128 M HA -0.134 4.441 4.480 0.158 0.000 0.264 128 M C 2.268 178.599 176.300 0.051 0.000 1.067 128 M CA 1.180 56.485 55.300 0.007 0.000 1.131 128 M CB -0.099 32.425 32.600 -0.126 0.000 1.368 128 M HN 0.020 nan 8.290 nan 0.000 0.416 129 K N 0.485 120.964 120.400 0.131 0.000 2.032 129 K HA -0.224 4.191 4.320 0.158 0.000 0.209 129 K C 1.842 178.546 176.600 0.173 0.000 1.048 129 K CA 1.654 58.065 56.287 0.208 0.000 0.927 129 K CB -0.040 32.539 32.500 0.131 0.000 0.712 129 K HN 0.395 nan 8.250 nan 0.000 0.441 130 Q N 0.023 119.889 119.800 0.109 0.000 2.167 130 Q HA -0.141 4.294 4.340 0.158 0.000 0.202 130 Q C 1.987 178.045 176.000 0.095 0.000 0.970 130 Q CA 1.339 57.195 55.803 0.089 0.000 0.855 130 Q CB 0.098 28.874 28.738 0.064 0.000 0.911 130 Q HN 0.246 nan 8.270 nan 0.000 0.438 131 K N -0.414 120.051 120.400 0.108 0.000 2.076 131 K HA -0.004 4.410 4.320 0.158 0.000 0.204 131 K C 0.652 177.322 176.600 0.118 0.000 1.051 131 K CA 0.784 57.130 56.287 0.099 0.000 0.949 131 K CB 0.074 32.630 32.500 0.092 0.000 0.726 131 K HN 0.280 nan 8.250 nan 0.000 0.443 132 G N -0.398 108.535 108.800 0.221 0.000 2.796 132 G HA2 -0.286 3.768 3.960 0.158 0.000 0.226 132 G HA3 -0.286 3.768 3.960 0.158 0.000 0.226 132 G C 0.135 175.024 174.900 -0.018 0.000 1.381 132 G CA -0.351 44.864 45.100 0.193 0.000 0.867 132 G HN 0.586 nan 8.290 nan 0.000 0.552 133 C N -2.329 116.768 119.300 -0.338 0.000 3.395 133 C HA 0.842 5.397 4.460 0.158 0.000 0.264 133 C C 2.198 177.013 174.990 -0.292 0.000 2.141 133 C CA 0.392 59.156 59.018 -0.424 0.000 1.689 133 C CB -0.280 26.935 27.740 -0.875 0.000 3.416 133 C HN 2.251 nan 8.230 nan 0.000 0.432 134 A N 2.368 125.079 122.820 -0.181 0.000 1.940 134 A HA -0.151 4.263 4.320 0.158 0.000 0.219 134 A C 1.997 179.520 177.584 -0.101 0.000 1.176 134 A CA 2.148 54.112 52.037 -0.122 0.000 0.631 134 A CB -0.442 18.517 19.000 -0.068 0.000 0.814 134 A HN 0.705 nan 8.150 nan 0.000 0.446 135 N N -0.771 117.875 118.700 -0.089 0.000 2.373 135 N HA 0.262 5.096 4.740 0.158 0.000 0.181 135 N C 0.673 176.135 175.510 -0.079 0.000 1.082 135 N CA 1.078 54.087 53.050 -0.070 0.000 0.885 135 N CB 0.765 39.223 38.487 -0.048 0.000 0.977 135 N HN 0.592 nan 8.380 nan 0.000 0.462 136 G N 0.728 109.461 108.800 -0.111 0.000 2.337 136 G HA2 0.081 4.136 3.960 0.158 0.000 0.298 136 G HA3 0.081 4.136 3.960 0.158 0.000 0.298 136 G C -3.212 171.603 174.900 -0.142 0.000 1.335 136 G CA -0.874 44.160 45.100 -0.111 0.000 0.875 136 G HN -0.193 nan 8.290 nan 0.000 0.579 137 P HA 0.456 nan 4.420 nan 0.000 0.272 137 P C 0.302 177.556 177.300 -0.077 0.000 1.223 137 P CA -0.049 62.977 63.100 -0.124 0.000 0.784 137 P CB 1.486 33.131 31.700 -0.091 0.000 0.923 138 V N -1.599 118.285 119.914 -0.050 0.000 2.994 138 V HA 0.512 4.727 4.120 0.158 0.000 0.318 138 V C -0.061 176.034 176.094 0.003 0.000 1.085 138 V CA -0.978 61.319 62.300 -0.005 0.000 0.998 138 V CB 1.448 33.297 31.823 0.044 0.000 1.063 138 V HN 0.373 nan 8.190 nan 0.000 0.447 139 D N 1.212 121.617 120.400 0.008 0.000 2.339 139 D HA 0.195 4.929 4.640 0.158 0.000 0.241 139 D C 0.581 176.895 176.300 0.023 0.000 1.183 139 D CA -0.278 53.726 54.000 0.006 0.000 0.859 139 D CB 1.341 42.142 40.800 0.002 0.000 1.067 139 D HN 0.652 nan 8.370 nan 0.000 0.484 140 L N 5.030 126.268 121.223 0.025 0.000 2.131 140 L HA -0.120 4.315 4.340 0.158 0.000 0.210 140 L C 1.637 178.559 176.870 0.087 0.000 1.092 140 L CA 1.453 56.327 54.840 0.057 0.000 0.759 140 L CB -0.141 41.948 42.059 0.049 0.000 0.903 140 L HN 0.391 nan 8.230 nan 0.000 0.435 141 V N -0.093 119.845 119.914 0.040 0.000 2.221 141 V HA -0.306 3.909 4.120 0.158 0.000 0.242 141 V C 2.568 178.667 176.094 0.009 0.000 1.041 141 V CA 2.170 64.481 62.300 0.018 0.000 0.995 141 V CB -0.762 31.058 31.823 -0.004 0.000 0.635 141 V HN 0.503 nan 8.190 nan 0.000 0.448 142 K N -0.064 120.340 120.400 0.008 0.000 2.044 142 K HA -0.237 4.177 4.320 0.158 0.000 0.210 142 K C 1.975 178.581 176.600 0.011 0.000 1.049 142 K CA 1.936 58.226 56.287 0.005 0.000 0.927 142 K CB -0.094 32.411 32.500 0.008 0.000 0.713 142 K HN 0.469 nan 8.250 nan 0.000 0.443 143 E N -1.289 118.933 120.200 0.037 0.000 2.442 143 E HA -0.066 4.379 4.350 0.158 0.000 0.195 143 E C 1.034 177.704 176.600 0.117 0.000 1.030 143 E CA 0.598 57.031 56.400 0.056 0.000 0.869 143 E CB 0.255 29.990 29.700 0.057 0.000 0.857 143 E HN 0.351 nan 8.360 nan 0.000 0.505 144 F N -0.226 119.663 119.950 -0.101 0.000 1.890 144 F HA 0.341 4.959 4.527 0.151 0.000 0.261 144 F C 1.918 177.638 175.800 -0.132 0.000 1.066 144 F CA 0.718 58.639 58.000 -0.132 0.000 1.235 144 F CB -0.525 38.404 39.000 -0.119 0.000 1.548 144 F HN -0.118 nan 8.300 nan 0.000 0.593 145 A N 1.103 123.847 122.820 -0.126 0.000 1.892 145 A HA -0.166 4.249 4.320 0.158 0.000 0.218 145 A C 1.988 179.441 177.584 -0.218 0.000 1.188 145 A CA 2.252 54.161 52.037 -0.212 0.000 0.631 145 A CB -1.203 17.776 19.000 -0.036 0.000 0.822 145 A HN 0.514 nan 8.150 nan 0.000 0.447 146 L N 0.659 121.797 121.223 -0.143 0.000 1.988 146 L HA -0.013 4.421 4.340 0.158 0.000 0.207 146 L C -0.467 176.311 176.870 -0.153 0.000 1.071 146 L CA 2.479 57.252 54.840 -0.112 0.000 0.744 146 L CB -1.116 40.909 42.059 -0.056 0.000 0.893 146 L HN 0.230 nan 8.230 nan 0.000 0.433 147 P HA -0.124 nan 4.420 nan 0.000 0.217 147 P C 2.013 178.987 177.300 -0.543 0.000 1.150 147 P CA 1.441 64.254 63.100 -0.478 0.000 0.832 147 P CB 0.002 31.246 31.700 -0.760 0.000 0.787 148 V N 2.912 122.516 119.914 -0.516 0.000 2.215 148 V HA -0.173 4.041 4.120 0.158 0.000 0.249 148 V C 0.203 176.165 176.094 -0.218 0.000 1.054 148 V CA 3.591 65.625 62.300 -0.443 0.000 1.012 148 V CB -2.476 28.952 31.823 -0.658 0.000 0.639 148 V HN 0.214 nan 8.190 nan 0.000 0.448 149 P HA -0.073 nan 4.420 nan 0.000 0.219 149 P C 1.818 179.114 177.300 -0.007 0.000 1.150 149 P CA 1.645 64.705 63.100 -0.067 0.000 0.814 149 P CB -0.038 31.622 31.700 -0.067 0.000 0.787 150 S N -0.431 115.277 115.700 0.013 0.000 2.348 150 S HA -0.165 4.400 4.470 0.158 0.000 0.221 150 S C 2.004 176.793 174.600 0.315 0.000 1.033 150 S CA 1.216 59.476 58.200 0.100 0.000 1.010 150 S CB -1.300 62.021 63.200 0.201 0.000 0.891 150 S HN 0.077 nan 8.310 nan 0.000 0.442 151 Y N 1.637 121.993 120.300 0.094 0.000 2.207 151 Y HA -0.045 4.602 4.550 0.160 0.000 0.287 151 Y C 2.146 178.174 175.900 0.213 0.000 1.156 151 Y CA -0.079 58.115 58.100 0.158 0.000 1.182 151 Y CB -0.913 37.603 38.460 0.093 0.000 0.979 151 Y HN 0.229 nan 8.280 nan 0.000 0.521 152 I N -1.121 119.638 120.570 0.315 0.000 2.163 152 I HA -0.280 3.985 4.170 0.158 0.000 0.240 152 I C 2.312 178.582 176.117 0.256 0.000 1.081 152 I CA 1.283 62.770 61.300 0.312 0.000 1.353 152 I CB -0.406 37.695 38.000 0.167 0.000 1.054 152 I HN 0.130 nan 8.210 nan 0.000 0.407 153 I N -0.034 120.619 120.570 0.139 0.000 2.315 153 I HA -0.290 3.974 4.170 0.158 0.000 0.248 153 I C 2.248 178.419 176.117 0.090 0.000 1.117 153 I CA 1.709 63.056 61.300 0.077 0.000 1.404 153 I CB -0.437 37.540 38.000 -0.038 0.000 1.071 153 I HN 0.094 nan 8.210 nan 0.000 0.419 154 Y N 0.749 121.114 120.300 0.107 0.000 2.181 154 Y HA -0.204 4.440 4.550 0.158 0.000 0.288 154 Y C 2.724 178.672 175.900 0.080 0.000 1.146 154 Y CA 1.914 60.058 58.100 0.073 0.000 1.164 154 Y CB -1.372 37.099 38.460 0.019 0.000 0.982 154 Y HN 0.147 nan 8.280 nan 0.000 0.515 155 T N 0.631 115.350 114.554 0.275 0.000 2.708 155 T HA -0.177 4.267 4.350 0.158 0.000 0.266 155 T C 2.194 176.942 174.700 0.079 0.000 1.037 155 T CA 1.479 63.680 62.100 0.168 0.000 1.146 155 T CB -0.667 68.318 68.868 0.194 0.000 0.865 155 T HN 0.197 nan 8.240 nan 0.000 0.435 156 L N 0.509 121.780 121.223 0.080 0.000 2.013 156 L HA -0.116 4.319 4.340 0.158 0.000 0.212 156 L C 2.569 179.460 176.870 0.035 0.000 1.073 156 L CA 1.344 56.190 54.840 0.010 0.000 0.753 156 L CB -0.718 41.347 42.059 0.010 0.000 0.890 156 L HN 0.262 nan 8.230 nan 0.000 0.432 157 L N -0.787 120.498 121.223 0.103 0.000 2.079 157 L HA -0.156 4.279 4.340 0.158 0.000 0.210 157 L C 1.643 178.583 176.870 0.117 0.000 1.081 157 L CA 1.391 56.308 54.840 0.128 0.000 0.752 157 L CB -0.492 41.681 42.059 0.189 0.000 0.896 157 L HN 0.615 nan 8.230 nan 0.000 0.433 158 G N -1.789 107.084 108.800 0.121 0.000 2.370 158 G HA2 -0.165 3.889 3.960 0.158 0.000 0.174 158 G HA3 -0.165 3.889 3.960 0.158 0.000 0.174 158 G C 0.083 175.057 174.900 0.123 0.000 1.002 158 G CA -0.236 44.922 45.100 0.097 0.000 0.730 158 G HN -0.010 nan 8.290 nan 0.000 0.497 159 V N 3.906 123.921 119.914 0.169 0.000 2.617 159 V HA 0.287 4.502 4.120 0.158 0.000 0.304 159 V C -0.831 175.323 176.094 0.100 0.000 1.040 159 V CA -0.433 61.958 62.300 0.152 0.000 1.149 159 V CB 0.751 32.607 31.823 0.056 0.000 0.914 159 V HN 0.331 nan 8.190 nan 0.000 0.487 160 P HA 0.026 nan 4.420 nan 0.000 0.272 160 P C 0.669 178.023 177.300 0.089 0.000 1.223 160 P CA -0.249 62.911 63.100 0.099 0.000 0.784 160 P CB 0.706 32.461 31.700 0.091 0.000 0.923 161 F N 2.933 122.870 119.950 -0.021 0.000 2.120 161 F HA -0.242 4.380 4.527 0.158 0.000 0.300 161 F C 1.957 177.713 175.800 -0.073 0.000 1.095 161 F CA 1.809 59.783 58.000 -0.044 0.000 1.249 161 F CB -0.537 38.457 39.000 -0.009 0.000 0.995 161 F HN 0.282 nan 8.300 nan 0.000 0.480 162 N N 0.320 119.037 118.700 0.027 0.000 2.289 162 N HA -0.154 4.680 4.740 0.158 0.000 0.184 162 N C 0.874 176.285 175.510 -0.166 0.000 1.016 162 N CA 1.509 54.516 53.050 -0.072 0.000 0.872 162 N CB -0.355 38.150 38.487 0.030 0.000 0.973 162 N HN 0.388 nan 8.380 nan 0.000 0.433 163 D N 0.238 120.542 120.400 -0.160 0.000 2.339 163 D HA 0.096 4.831 4.640 0.158 0.000 0.217 163 D C 1.970 178.071 176.300 -0.332 0.000 1.050 163 D CA -0.093 53.795 54.000 -0.186 0.000 0.856 163 D CB 0.091 40.821 40.800 -0.117 0.000 0.922 163 D HN 0.227 nan 8.370 nan 0.000 0.518 164 L N 0.610 121.556 121.223 -0.462 0.000 2.012 164 L HA -0.184 4.251 4.340 0.158 0.000 0.210 164 L C 2.449 179.029 176.870 -0.483 0.000 1.073 164 L CA 1.390 55.859 54.840 -0.619 0.000 0.748 164 L CB -0.339 41.116 42.059 -1.008 0.000 0.891 164 L HN 0.057 nan 8.230 nan 0.000 0.431 165 E N -0.535 119.439 120.200 -0.377 0.000 2.077 165 E HA -0.280 4.165 4.350 0.158 0.000 0.193 165 E C 2.203 178.771 176.600 -0.052 0.000 0.989 165 E CA 1.356 57.686 56.400 -0.117 0.000 0.800 165 E CB -0.137 29.534 29.700 -0.049 0.000 0.746 165 E HN 0.445 nan 8.360 nan 0.000 0.452 166 Y N 1.020 121.216 120.300 -0.174 0.000 2.163 166 Y HA -0.124 4.521 4.550 0.159 0.000 0.288 166 Y C 1.937 177.739 175.900 -0.164 0.000 1.136 166 Y CA 1.534 59.550 58.100 -0.139 0.000 1.147 166 Y CB -0.191 38.183 38.460 -0.144 0.000 0.987 166 Y HN 0.004 nan 8.280 nan 0.000 0.509 167 L N -0.867 120.190 121.223 -0.277 0.000 2.131 167 L HA -0.214 4.221 4.340 0.158 0.000 0.210 167 L C 2.233 179.000 176.870 -0.172 0.000 1.092 167 L CA 1.653 56.238 54.840 -0.426 0.000 0.759 167 L CB -0.911 40.603 42.059 -0.908 0.000 0.903 167 L HN 0.220 nan 8.230 nan 0.000 0.435 168 T N -0.950 113.573 114.554 -0.053 0.000 2.821 168 T HA -0.244 4.201 4.350 0.158 0.000 0.267 168 T C 1.850 176.565 174.700 0.025 0.000 1.046 168 T CA 1.469 63.664 62.100 0.159 0.000 1.139 168 T CB -0.084 68.929 68.868 0.241 0.000 0.871 168 T HN 0.415 nan 8.240 nan 0.000 0.454 169 Q N 0.363 120.108 119.800 -0.091 0.000 2.046 169 Q HA -0.169 4.266 4.340 0.158 0.000 0.200 169 Q C 2.268 178.165 176.000 -0.172 0.000 0.975 169 Q CA 1.114 56.839 55.803 -0.129 0.000 0.836 169 Q CB -0.063 28.569 28.738 -0.176 0.000 0.896 169 Q HN 0.304 nan 8.270 nan 0.000 0.428 170 Q N 0.687 120.304 119.800 -0.304 0.000 2.084 170 Q HA -0.157 4.278 4.340 0.158 0.000 0.202 170 Q C 1.712 177.669 176.000 -0.071 0.000 0.978 170 Q CA 1.776 57.437 55.803 -0.238 0.000 0.844 170 Q CB -0.613 27.924 28.738 -0.335 0.000 0.898 170 Q HN 0.465 nan 8.270 nan 0.000 0.426 171 N N 0.512 119.206 118.700 -0.009 0.000 2.188 171 N HA -0.103 4.731 4.740 0.158 0.000 0.184 171 N C 1.503 177.012 175.510 -0.003 0.000 1.018 171 N CA 1.404 54.476 53.050 0.036 0.000 0.858 171 N CB -0.152 38.382 38.487 0.078 0.000 0.989 171 N HN 0.214 nan 8.380 nan 0.000 0.426 172 A N 0.527 123.338 122.820 -0.014 0.000 1.933 172 A HA -0.048 4.366 4.320 0.158 0.000 0.218 172 A C 2.212 179.783 177.584 -0.021 0.000 1.175 172 A CA 1.017 53.042 52.037 -0.020 0.000 0.628 172 A CB -0.755 18.233 19.000 -0.020 0.000 0.814 172 A HN 0.410 nan 8.150 nan 0.000 0.444 173 I N -0.715 119.839 120.570 -0.027 0.000 2.335 173 I HA -0.296 3.969 4.170 0.158 0.000 0.251 173 I C 2.637 178.751 176.117 -0.006 0.000 1.129 173 I CA 1.242 62.530 61.300 -0.020 0.000 1.402 173 I CB -0.366 37.615 38.000 -0.030 0.000 1.069 173 I HN 0.318 nan 8.210 nan 0.000 0.424 174 R N 0.329 120.831 120.500 0.004 0.000 2.105 174 R HA -0.151 4.284 4.340 0.158 0.000 0.239 174 R C 1.955 178.257 176.300 0.003 0.000 1.135 174 R CA 2.025 58.136 56.100 0.018 0.000 0.967 174 R CB -0.459 29.863 30.300 0.036 0.000 0.861 174 R HN 0.505 nan 8.270 nan 0.000 0.442 175 T N -2.682 111.866 114.554 -0.009 0.000 3.040 175 T HA 0.160 4.605 4.350 0.158 0.000 0.266 175 T C 0.262 174.954 174.700 -0.014 0.000 1.005 175 T CA -0.600 61.492 62.100 -0.014 0.000 0.906 175 T CB 0.065 68.919 68.868 -0.023 0.000 1.082 175 T HN -0.078 nan 8.240 nan 0.000 0.531 176 N N 2.227 120.920 118.700 -0.012 0.000 2.468 176 N HA 0.212 5.046 4.740 0.158 0.000 0.265 176 N C 1.515 177.020 175.510 -0.009 0.000 1.199 176 N CA 0.411 53.455 53.050 -0.011 0.000 0.928 176 N CB 1.215 39.694 38.487 -0.012 0.000 1.059 176 N HN 0.451 nan 8.380 nan 0.000 0.467 177 G N 1.124 109.919 108.800 -0.008 0.000 2.470 177 G HA2 -0.254 3.801 3.960 0.158 0.000 0.220 177 G HA3 -0.254 3.801 3.960 0.158 0.000 0.220 177 G C 1.375 176.272 174.900 -0.006 0.000 1.121 177 G CA 0.966 46.062 45.100 -0.007 0.000 0.766 177 G HN 0.597 nan 8.290 nan 0.000 0.553 178 S N 0.122 115.818 115.700 -0.006 0.000 2.436 178 S HA 0.108 4.673 4.470 0.158 0.000 0.228 178 S C 1.401 175.999 174.600 -0.004 0.000 1.014 178 S CA 0.388 58.585 58.200 -0.004 0.000 0.950 178 S CB -0.074 63.123 63.200 -0.005 0.000 0.784 178 S HN 0.167 nan 8.310 nan 0.000 0.504 179 S N 2.446 118.144 115.700 -0.005 0.000 2.576 179 S HA 0.381 4.946 4.470 0.158 0.000 0.272 179 S C 0.545 175.144 174.600 -0.002 0.000 1.352 179 S CA 0.001 58.199 58.200 -0.003 0.000 1.021 179 S CB 0.726 63.924 63.200 -0.003 0.000 0.887 179 S HN 0.748 nan 8.310 nan 0.000 0.542 180 T N -1.558 112.997 114.554 0.000 0.000 2.952 180 T HA 0.665 5.110 4.350 0.158 0.000 0.286 180 T C 1.268 175.969 174.700 0.002 0.000 1.024 180 T CA -0.457 61.644 62.100 0.001 0.000 1.029 180 T CB 1.278 70.147 68.868 0.003 0.000 1.094 180 T HN 0.507 nan 8.240 nan 0.000 0.515 181 A N 1.742 124.563 122.820 0.001 0.000 1.892 181 A HA -0.143 4.272 4.320 0.158 0.000 0.218 181 A C 2.505 180.093 177.584 0.006 0.000 1.188 181 A CA 1.835 53.873 52.037 0.002 0.000 0.631 181 A CB -0.900 18.101 19.000 0.001 0.000 0.822 181 A HN 0.950 nan 8.150 nan 0.000 0.447 182 R N -0.497 120.007 120.500 0.007 0.000 2.080 182 R HA -0.172 4.263 4.340 0.158 0.000 0.236 182 R C 2.231 178.538 176.300 0.012 0.000 1.137 182 R CA 1.771 57.876 56.100 0.009 0.000 0.943 182 R CB -0.477 29.828 30.300 0.009 0.000 0.846 182 R HN 0.712 nan 8.270 nan 0.000 0.431 183 E N 0.510 120.716 120.200 0.011 0.000 2.051 183 E HA -0.196 4.249 4.350 0.158 0.000 0.192 183 E C 2.127 178.736 176.600 0.014 0.000 0.991 183 E CA 1.195 57.602 56.400 0.012 0.000 0.799 183 E CB -0.166 29.539 29.700 0.008 0.000 0.748 183 E HN 0.388 nan 8.360 nan 0.000 0.449 184 A N 1.057 123.885 122.820 0.013 0.000 1.883 184 A HA -0.209 4.206 4.320 0.158 0.000 0.217 184 A C 2.364 179.966 177.584 0.030 0.000 1.186 184 A CA 1.836 53.885 52.037 0.020 0.000 0.624 184 A CB -0.560 18.449 19.000 0.014 0.000 0.822 184 A HN 0.135 nan 8.150 nan 0.000 0.444 185 S N -0.178 115.535 115.700 0.022 0.000 2.382 185 S HA -0.029 4.535 4.470 0.158 0.000 0.228 185 S C 2.250 176.863 174.600 0.021 0.000 1.027 185 S CA 1.159 59.371 58.200 0.020 0.000 0.991 185 S CB -0.443 62.764 63.200 0.012 0.000 0.823 185 S HN 0.798 nan 8.310 nan 0.000 0.469 186 A N 1.758 124.591 122.820 0.022 0.000 1.855 186 A HA 0.164 4.578 4.320 0.158 0.000 0.215 186 A C 2.399 180.005 177.584 0.037 0.000 1.191 186 A CA 1.621 53.674 52.037 0.026 0.000 0.613 186 A CB -1.251 17.765 19.000 0.027 0.000 0.829 186 A HN 0.513 nan 8.150 nan 0.000 0.442 187 A N -0.071 122.773 122.820 0.039 0.000 1.978 187 A HA -0.229 4.186 4.320 0.158 0.000 0.220 187 A C 1.933 179.567 177.584 0.082 0.000 1.170 187 A CA 2.173 54.239 52.037 0.048 0.000 0.636 187 A CB -0.831 18.185 19.000 0.026 0.000 0.810 187 A HN 0.632 nan 8.150 nan 0.000 0.448 188 N N -0.822 117.928 118.700 0.082 0.000 2.084 188 N HA -0.214 4.621 4.740 0.158 0.000 0.190 188 N C 1.921 177.423 175.510 -0.012 0.000 1.030 188 N CA 1.839 54.953 53.050 0.107 0.000 0.849 188 N CB -0.216 38.322 38.487 0.086 0.000 1.012 188 N HN 0.485 nan 8.380 nan 0.000 0.423 189 Q N 0.804 120.592 119.800 -0.020 0.000 2.172 189 Q HA -0.048 4.386 4.340 0.158 0.000 0.200 189 Q C 1.783 177.780 176.000 -0.004 0.000 0.964 189 Q CA 1.387 57.160 55.803 -0.049 0.000 0.855 189 Q CB -0.234 28.490 28.738 -0.024 0.000 0.918 189 Q HN 0.485 nan 8.270 nan 0.000 0.444 190 E N -0.399 119.829 120.200 0.046 0.000 2.051 190 E HA -0.186 4.258 4.350 0.158 0.000 0.192 190 E C 1.823 178.504 176.600 0.136 0.000 0.991 190 E CA 1.282 57.739 56.400 0.094 0.000 0.799 190 E CB -0.156 29.613 29.700 0.114 0.000 0.748 190 E HN 0.457 nan 8.360 nan 0.000 0.449 191 L N 0.527 121.837 121.223 0.144 0.000 2.046 191 L HA -0.211 4.224 4.340 0.158 0.000 0.208 191 L C 2.645 179.634 176.870 0.198 0.000 1.077 191 L CA 0.854 55.832 54.840 0.230 0.000 0.747 191 L CB -0.404 41.889 42.059 0.390 0.000 0.896 191 L HN 0.247 nan 8.230 nan 0.000 0.432 192 L N -0.503 120.707 121.223 -0.021 0.000 2.083 192 L HA -0.220 4.214 4.340 0.158 0.000 0.209 192 L C 2.271 179.145 176.870 0.007 0.000 1.083 192 L CA 1.046 55.813 54.840 -0.122 0.000 0.752 192 L CB -0.571 41.295 42.059 -0.322 0.000 0.899 192 L HN 0.290 nan 8.230 nan 0.000 0.433 193 D N -0.978 119.445 120.400 0.037 0.000 2.117 193 D HA -0.231 4.504 4.640 0.158 0.000 0.198 193 D C 1.912 178.261 176.300 0.081 0.000 0.982 193 D CA 1.251 55.279 54.000 0.046 0.000 0.828 193 D CB -0.205 40.623 40.800 0.048 0.000 0.967 193 D HN 0.299 nan 8.370 nan 0.000 0.464 194 Y N 1.550 121.871 120.300 0.035 0.000 2.145 194 Y HA -0.144 4.502 4.550 0.159 0.000 0.286 194 Y C 2.249 178.181 175.900 0.053 0.000 1.145 194 Y CA 1.304 59.430 58.100 0.045 0.000 1.148 194 Y CB -0.356 38.143 38.460 0.065 0.000 0.981 194 Y HN -0.107 nan 8.280 nan 0.000 0.507 195 L N -0.540 120.852 121.223 0.282 0.000 2.201 195 L HA -0.187 4.247 4.340 0.158 0.000 0.212 195 L C 2.688 179.602 176.870 0.072 0.000 1.105 195 L CA 0.929 55.896 54.840 0.211 0.000 0.775 195 L CB -0.870 41.346 42.059 0.262 0.000 0.913 195 L HN 0.338 nan 8.230 nan 0.000 0.440 196 A N 0.311 123.152 122.820 0.034 0.000 1.930 196 A HA -0.134 4.281 4.320 0.158 0.000 0.217 196 A C 2.189 179.751 177.584 -0.035 0.000 1.175 196 A CA 1.278 53.316 52.037 0.001 0.000 0.627 196 A CB -0.454 18.542 19.000 -0.007 0.000 0.815 196 A HN 0.355 nan 8.150 nan 0.000 0.443 197 I N -0.786 119.731 120.570 -0.088 0.000 2.353 197 I HA -0.163 4.102 4.170 0.158 0.000 0.248 197 I C 2.437 178.464 176.117 -0.149 0.000 1.119 197 I CA 0.749 61.967 61.300 -0.136 0.000 1.417 197 I CB -0.259 37.611 38.000 -0.217 0.000 1.078 197 I HN 0.319 nan 8.210 nan 0.000 0.421 198 L N 0.495 121.610 121.223 -0.180 0.000 2.046 198 L HA -0.213 4.221 4.340 0.158 0.000 0.208 198 L C 2.589 179.437 176.870 -0.036 0.000 1.077 198 L CA 1.335 56.106 54.840 -0.115 0.000 0.747 198 L CB -0.087 41.952 42.059 -0.033 0.000 0.896 198 L HN 0.052 nan 8.230 nan 0.000 0.432 199 V N -0.216 119.691 119.914 -0.011 0.000 2.343 199 V HA -0.261 3.953 4.120 0.158 0.000 0.247 199 V C 2.501 178.591 176.094 -0.007 0.000 1.051 199 V CA 1.707 64.012 62.300 0.008 0.000 1.036 199 V CB -0.492 31.345 31.823 0.023 0.000 0.654 199 V HN 0.467 nan 8.190 nan 0.000 0.451 200 E N -0.295 119.891 120.200 -0.023 0.000 2.077 200 E HA -0.263 4.181 4.350 0.158 0.000 0.193 200 E C 2.240 178.825 176.600 -0.026 0.000 0.989 200 E CA 1.298 57.684 56.400 -0.024 0.000 0.800 200 E CB -0.192 29.488 29.700 -0.033 0.000 0.746 200 E HN 0.668 nan 8.360 nan 0.000 0.452 201 Q N 0.178 119.955 119.800 -0.038 0.000 2.030 201 Q HA -0.129 4.305 4.340 0.158 0.000 0.204 201 Q C 2.116 178.104 176.000 -0.020 0.000 0.986 201 Q CA 1.122 56.904 55.803 -0.035 0.000 0.843 201 Q CB 0.073 28.780 28.738 -0.051 0.000 0.904 201 Q HN 0.013 nan 8.270 nan 0.000 0.420 202 R N 0.205 120.698 120.500 -0.012 0.000 2.235 202 R HA -0.063 4.372 4.340 0.158 0.000 0.213 202 R C 2.013 178.311 176.300 -0.003 0.000 1.059 202 R CA 0.417 56.515 56.100 -0.003 0.000 0.997 202 R CB -0.652 29.651 30.300 0.007 0.000 0.884 202 R HN 0.230 nan 8.270 nan 0.000 0.462 203 L N 0.250 121.470 121.223 -0.005 0.000 2.056 203 L HA -0.077 4.357 4.340 0.158 0.000 0.207 203 L C 2.069 178.935 176.870 -0.006 0.000 1.078 203 L CA 1.383 56.221 54.840 -0.003 0.000 0.749 203 L CB -0.480 41.577 42.059 -0.003 0.000 0.901 203 L HN -0.150 nan 8.230 nan 0.000 0.433 204 V N 0.102 120.010 119.914 -0.010 0.000 2.270 204 V HA -0.169 4.045 4.120 0.158 0.000 0.245 204 V C 0.587 176.675 176.094 -0.009 0.000 1.043 204 V CA 1.716 64.010 62.300 -0.010 0.000 1.014 204 V CB -0.582 31.233 31.823 -0.014 0.000 0.645 204 V HN 0.656 nan 8.190 nan 0.000 0.447 205 E N 1.066 121.260 120.200 -0.010 0.000 2.409 205 E HA 0.366 4.810 4.350 0.158 0.000 0.259 205 E C -2.976 173.620 176.600 -0.008 0.000 0.932 205 E CA -2.054 54.341 56.400 -0.009 0.000 0.809 205 E CB 1.691 31.386 29.700 -0.010 0.000 1.341 205 E HN 0.250 nan 8.360 nan 0.000 0.405 206 P HA 0.116 nan 4.420 nan 0.000 0.275 206 P C -0.665 176.630 177.300 -0.008 0.000 1.228 206 P CA -0.262 62.834 63.100 -0.006 0.000 0.786 206 P CB 1.510 33.207 31.700 -0.006 0.000 0.927 207 K N 0.566 120.961 120.400 -0.008 0.000 2.208 207 K HA 0.296 4.710 4.320 0.158 0.000 0.240 207 K C -0.663 175.926 176.600 -0.018 0.000 1.088 207 K CA -0.665 55.614 56.287 -0.013 0.000 0.902 207 K CB 0.467 32.961 32.500 -0.009 0.000 1.355 207 K HN 0.302 nan 8.250 nan 0.000 0.526 208 D N 1.970 122.353 120.400 -0.028 0.000 2.522 208 D HA 0.133 4.868 4.640 0.158 0.000 0.218 208 D C -1.519 174.755 176.300 -0.045 0.000 1.149 208 D CA -0.060 53.917 54.000 -0.039 0.000 0.981 208 D CB -0.349 40.421 40.800 -0.049 0.000 1.041 208 D HN 0.437 nan 8.370 nan 0.000 0.518 209 D N 0.221 120.602 120.400 -0.031 0.000 2.615 209 D HA 0.197 4.932 4.640 0.158 0.000 0.267 209 D C 1.034 177.326 176.300 -0.014 0.000 1.236 209 D CA -0.746 53.239 54.000 -0.025 0.000 0.839 209 D CB 0.280 41.082 40.800 0.003 0.000 1.380 209 D HN 0.076 nan 8.370 nan 0.000 0.433 210 I N -0.046 120.522 120.570 -0.004 0.000 2.226 210 I HA -0.179 4.085 4.170 0.158 0.000 0.245 210 I C 2.011 178.154 176.117 0.043 0.000 1.100 210 I CA 0.981 62.291 61.300 0.016 0.000 1.374 210 I CB -0.332 37.696 38.000 0.046 0.000 1.057 210 I HN 0.402 nan 8.210 nan 0.000 0.413 211 I N 0.134 120.739 120.570 0.059 0.000 2.286 211 I HA -0.258 4.006 4.170 0.158 0.000 0.248 211 I C 2.606 178.745 176.117 0.038 0.000 1.115 211 I CA 1.162 62.500 61.300 0.063 0.000 1.392 211 I CB -0.274 37.772 38.000 0.077 0.000 1.065 211 I HN 0.150 nan 8.210 nan 0.000 0.418 212 S N 0.609 116.323 115.700 0.024 0.000 2.368 212 S HA -0.169 4.396 4.470 0.158 0.000 0.225 212 S C 1.942 176.546 174.600 0.006 0.000 1.030 212 S CA 1.222 59.428 58.200 0.010 0.000 0.999 212 S CB -0.157 63.044 63.200 0.001 0.000 0.844 212 S HN 0.376 nan 8.310 nan 0.000 0.459 213 K N 0.908 121.309 120.400 0.003 0.000 2.063 213 K HA -0.028 4.387 4.320 0.158 0.000 0.208 213 K C 2.022 178.624 176.600 0.003 0.000 1.048 213 K CA 1.020 57.305 56.287 -0.003 0.000 0.928 213 K CB -0.382 32.111 32.500 -0.011 0.000 0.713 213 K HN 0.297 nan 8.250 nan 0.000 0.442 214 L N 0.430 121.663 121.223 0.017 0.000 2.093 214 L HA -0.229 4.205 4.340 0.158 0.000 0.208 214 L C 2.606 179.486 176.870 0.017 0.000 1.085 214 L CA 0.888 55.741 54.840 0.022 0.000 0.755 214 L CB -0.401 41.685 42.059 0.045 0.000 0.904 214 L HN 0.316 nan 8.230 nan 0.000 0.435 215 C N -0.897 118.413 119.300 0.018 0.000 2.446 215 C HA -0.136 4.418 4.460 0.158 0.000 0.277 215 C C 2.890 177.884 174.990 0.006 0.000 1.275 215 C CA 1.383 60.409 59.018 0.013 0.000 1.727 215 C CB -0.751 26.997 27.740 0.012 0.000 2.010 215 C HN 0.532 nan 8.230 nan 0.000 0.486 216 T N 0.353 114.909 114.554 0.002 0.000 2.852 216 T HA -0.093 4.352 4.350 0.158 0.000 0.256 216 T C 1.627 176.325 174.700 -0.003 0.000 1.038 216 T CA 1.161 63.260 62.100 -0.002 0.000 1.141 216 T CB -0.212 68.653 68.868 -0.005 0.000 0.869 216 T HN 0.611 nan 8.240 nan 0.000 0.439 217 E N 0.438 120.634 120.200 -0.006 0.000 2.216 217 E HA -0.021 4.423 4.350 0.158 0.000 0.192 217 E C 2.224 178.817 176.600 -0.011 0.000 0.988 217 E CA 0.672 57.065 56.400 -0.011 0.000 0.834 217 E CB 0.191 29.880 29.700 -0.019 0.000 0.772 217 E HN 0.299 nan 8.360 nan 0.000 0.479 218 Q N -0.909 118.887 119.800 -0.006 0.000 2.471 218 Q HA 0.101 4.535 4.340 0.158 0.000 0.259 218 Q C 2.221 178.227 176.000 0.009 0.000 0.850 218 Q CA 0.344 56.145 55.803 -0.003 0.000 0.981 218 Q CB 0.447 29.179 28.738 -0.010 0.000 1.180 218 Q HN 0.124 nan 8.270 nan 0.000 0.571 219 V N 1.857 121.778 119.914 0.012 0.000 2.273 219 V HA -0.155 4.060 4.120 0.158 0.000 0.242 219 V C 2.210 178.311 176.094 0.012 0.000 1.035 219 V CA 1.645 63.954 62.300 0.015 0.000 1.013 219 V CB -0.398 31.434 31.823 0.016 0.000 0.652 219 V HN 0.243 nan 8.190 nan 0.000 0.452 220 K N 0.513 120.918 120.400 0.008 0.000 2.044 220 K HA -0.162 4.253 4.320 0.158 0.000 0.210 220 K C -0.003 176.601 176.600 0.007 0.000 1.049 220 K CA 2.036 58.326 56.287 0.006 0.000 0.927 220 K CB -1.379 31.123 32.500 0.003 0.000 0.713 220 K HN 0.490 nan 8.250 nan 0.000 0.443 221 P HA -0.012 nan 4.420 nan 0.000 0.237 221 P C 0.445 177.754 177.300 0.015 0.000 1.178 221 P CA 1.259 64.364 63.100 0.010 0.000 0.766 221 P CB 0.279 31.984 31.700 0.009 0.000 0.876 222 G N 0.725 109.534 108.800 0.016 0.000 2.136 222 G HA2 -0.235 3.820 3.960 0.158 0.000 0.242 222 G HA3 -0.235 3.820 3.960 0.158 0.000 0.242 222 G C 0.882 175.800 174.900 0.030 0.000 0.989 222 G CA 0.168 45.281 45.100 0.021 0.000 0.682 222 G HN 0.247 nan 8.290 nan 0.000 0.522 223 N N -0.016 118.704 118.700 0.033 0.000 2.270 223 N HA 0.096 4.931 4.740 0.158 0.000 0.181 223 N C 1.380 176.924 175.510 0.057 0.000 1.016 223 N CA 1.704 54.785 53.050 0.051 0.000 0.870 223 N CB 0.048 38.558 38.487 0.039 0.000 0.979 223 N HN 0.989 nan 8.380 nan 0.000 0.431 224 I N -2.556 118.038 120.570 0.041 0.000 3.191 224 I HA 0.450 4.715 4.170 0.158 0.000 0.313 224 I C -1.538 174.600 176.117 0.034 0.000 1.193 224 I CA -1.176 60.150 61.300 0.044 0.000 0.968 224 I CB 2.334 40.360 38.000 0.044 0.000 1.262 224 I HN -0.241 nan 8.210 nan 0.000 0.456 225 D N 1.343 121.763 120.400 0.034 0.000 2.384 225 D HA 0.381 5.115 4.640 0.158 0.000 0.250 225 D C 0.356 176.673 176.300 0.028 0.000 1.029 225 D CA -0.814 53.202 54.000 0.027 0.000 0.990 225 D CB 1.376 42.190 40.800 0.023 0.000 1.175 225 D HN 0.602 nan 8.370 nan 0.000 0.532 226 K N -0.254 120.159 120.400 0.022 0.000 2.089 226 K HA -0.212 4.203 4.320 0.158 0.000 0.210 226 K C 2.037 178.653 176.600 0.027 0.000 1.048 226 K CA 2.101 58.401 56.287 0.022 0.000 0.926 226 K CB -0.345 32.163 32.500 0.013 0.000 0.714 226 K HN 0.574 nan 8.250 nan 0.000 0.448 227 S N 1.379 117.092 115.700 0.022 0.000 2.370 227 S HA -0.199 4.365 4.470 0.158 0.000 0.226 227 S C 1.576 176.197 174.600 0.035 0.000 1.033 227 S CA 1.543 59.755 58.200 0.021 0.000 1.011 227 S CB -0.342 62.866 63.200 0.013 0.000 0.852 227 S HN 0.185 nan 8.310 nan 0.000 0.457 228 D N 2.475 122.900 120.400 0.041 0.000 2.117 228 D HA -0.016 4.719 4.640 0.158 0.000 0.197 228 D C 2.365 178.708 176.300 0.072 0.000 0.987 228 D CA 1.474 55.508 54.000 0.057 0.000 0.829 228 D CB -0.672 40.163 40.800 0.058 0.000 0.961 228 D HN 0.573 nan 8.370 nan 0.000 0.460 229 A N 0.963 123.822 122.820 0.065 0.000 1.883 229 A HA -0.160 4.254 4.320 0.158 0.000 0.217 229 A C 2.608 180.250 177.584 0.096 0.000 1.186 229 A CA 1.362 53.445 52.037 0.077 0.000 0.624 229 A CB -0.851 18.184 19.000 0.060 0.000 0.822 229 A HN 0.142 nan 8.150 nan 0.000 0.444 230 V N 0.086 120.049 119.914 0.081 0.000 2.287 230 V HA -0.293 3.921 4.120 0.158 0.000 0.248 230 V C 2.778 178.951 176.094 0.132 0.000 1.053 230 V CA 2.155 64.513 62.300 0.096 0.000 1.027 230 V CB -0.768 31.085 31.823 0.050 0.000 0.646 230 V HN 0.563 nan 8.190 nan 0.000 0.447 231 Q N -0.572 119.290 119.800 0.104 0.000 2.084 231 Q HA -0.103 4.331 4.340 0.158 0.000 0.202 231 Q C 2.236 178.331 176.000 0.159 0.000 0.978 231 Q CA 1.737 57.616 55.803 0.128 0.000 0.844 231 Q CB -0.371 28.414 28.738 0.078 0.000 0.898 231 Q HN 0.615 nan 8.270 nan 0.000 0.426 232 I N 0.573 121.228 120.570 0.142 0.000 2.226 232 I HA -0.247 4.018 4.170 0.158 0.000 0.245 232 I C 2.348 178.569 176.117 0.174 0.000 1.100 232 I CA 1.017 62.413 61.300 0.160 0.000 1.374 232 I CB -0.399 37.716 38.000 0.192 0.000 1.057 232 I HN 0.056 nan 8.210 nan 0.000 0.413 233 A N 0.478 123.409 122.820 0.184 0.000 1.902 233 A HA -0.242 4.172 4.320 0.158 0.000 0.217 233 A C 2.273 179.978 177.584 0.202 0.000 1.181 233 A CA 1.337 53.489 52.037 0.193 0.000 0.623 233 A CB -1.000 18.118 19.000 0.197 0.000 0.818 233 A HN 0.447 nan 8.150 nan 0.000 0.443 234 F N 0.008 120.002 119.950 0.074 0.000 2.134 234 F HA -0.153 4.469 4.527 0.159 0.000 0.299 234 F C 1.937 177.747 175.800 0.016 0.000 1.097 234 F CA 1.564 59.596 58.000 0.054 0.000 1.264 234 F CB -0.050 38.978 39.000 0.046 0.000 1.001 234 F HN 0.257 nan 8.300 nan 0.000 0.479 235 L N 0.549 121.793 121.223 0.035 0.000 2.046 235 L HA -0.195 4.239 4.340 0.158 0.000 0.208 235 L C 1.927 178.720 176.870 -0.130 0.000 1.077 235 L CA 1.819 56.598 54.840 -0.101 0.000 0.747 235 L CB -0.893 41.090 42.059 -0.127 0.000 0.896 235 L HN 0.214 nan 8.230 nan 0.000 0.432 236 L N -1.148 120.058 121.223 -0.029 0.000 2.131 236 L HA -0.182 4.253 4.340 0.158 0.000 0.210 236 L C 2.468 179.300 176.870 -0.063 0.000 1.092 236 L CA 1.015 55.862 54.840 0.012 0.000 0.759 236 L CB -0.649 41.505 42.059 0.158 0.000 0.903 236 L HN 0.404 nan 8.230 nan 0.000 0.435 237 L N 0.092 121.226 121.223 -0.148 0.000 2.023 237 L HA -0.103 4.331 4.340 0.158 0.000 0.205 237 L C 2.358 179.033 176.870 -0.324 0.000 1.073 237 L CA 1.855 56.535 54.840 -0.266 0.000 0.745 237 L CB -0.292 41.580 42.059 -0.313 0.000 0.900 237 L HN 0.139 nan 8.230 nan 0.000 0.435 238 V N -2.812 116.844 119.914 -0.431 0.000 3.235 238 V HA 0.210 4.424 4.120 0.158 0.000 0.259 238 V C 2.430 178.391 176.094 -0.221 0.000 1.133 238 V CA 0.855 62.931 62.300 -0.373 0.000 1.128 238 V CB -1.293 30.203 31.823 -0.544 0.000 0.757 238 V HN 0.405 nan 8.190 nan 0.000 0.469 239 A N 1.558 124.268 122.820 -0.185 0.000 1.892 239 A HA 0.061 4.475 4.320 0.158 0.000 0.218 239 A C 2.163 179.698 177.584 -0.081 0.000 1.188 239 A CA 2.251 54.217 52.037 -0.118 0.000 0.631 239 A CB -1.141 17.797 19.000 -0.102 0.000 0.822 239 A HN 1.014 nan 8.150 nan 0.000 0.447 240 G N -2.203 106.554 108.800 -0.072 0.000 3.829 240 G HA2 0.177 4.232 3.960 0.158 0.000 0.279 240 G HA3 0.177 4.232 3.960 0.158 0.000 0.279 240 G C 0.738 175.614 174.900 -0.042 0.000 1.008 240 G CA 0.759 45.835 45.100 -0.039 0.000 0.840 240 G HN 0.456 nan 8.290 nan 0.000 0.474 241 N N 1.487 120.140 118.700 -0.080 0.000 2.084 241 N HA -0.059 4.775 4.740 0.158 0.000 0.190 241 N C 2.454 177.927 175.510 -0.062 0.000 1.030 241 N CA 1.824 54.824 53.050 -0.083 0.000 0.849 241 N CB -0.020 38.383 38.487 -0.140 0.000 1.012 241 N HN 0.199 nan 8.380 nan 0.000 0.423 242 A N -0.910 121.872 122.820 -0.064 0.000 2.019 242 A HA -0.100 4.314 4.320 0.158 0.000 0.219 242 A C 2.213 179.779 177.584 -0.030 0.000 1.164 242 A CA 1.911 53.921 52.037 -0.046 0.000 0.644 242 A CB -1.009 17.964 19.000 -0.045 0.000 0.805 242 A HN 0.415 nan 8.150 nan 0.000 0.449 243 T N -0.186 114.351 114.554 -0.029 0.000 2.777 243 T HA -0.101 4.343 4.350 0.158 0.000 0.266 243 T C 1.976 176.676 174.700 0.001 0.000 1.040 243 T CA 1.431 63.520 62.100 -0.018 0.000 1.141 243 T CB -0.229 68.621 68.868 -0.031 0.000 0.868 243 T HN 0.273 nan 8.240 nan 0.000 0.444 244 M N 1.029 120.633 119.600 0.007 0.000 2.108 244 M HA -0.073 4.502 4.480 0.158 0.000 0.261 244 M C 2.446 178.752 176.300 0.010 0.000 1.066 244 M CA 1.160 56.477 55.300 0.027 0.000 1.107 244 M CB -1.263 31.345 32.600 0.014 0.000 1.356 244 M HN 0.140 nan 8.290 nan 0.000 0.406 245 V N 1.114 121.017 119.914 -0.019 0.000 2.255 245 V HA -0.302 3.913 4.120 0.158 0.000 0.247 245 V C 2.204 178.300 176.094 0.004 0.000 1.051 245 V CA 1.809 64.092 62.300 -0.029 0.000 1.018 245 V CB -0.917 30.884 31.823 -0.037 0.000 0.641 245 V HN 0.452 nan 8.190 nan 0.000 0.445 246 N N -0.373 118.332 118.700 0.009 0.000 2.120 246 N HA -0.136 4.698 4.740 0.158 0.000 0.188 246 N C 1.775 177.314 175.510 0.048 0.000 1.024 246 N CA 1.393 54.455 53.050 0.019 0.000 0.852 246 N CB -0.319 38.175 38.487 0.013 0.000 1.003 246 N HN 0.306 nan 8.380 nan 0.000 0.424 247 M N 0.797 120.438 119.600 0.069 0.000 2.117 247 M HA -0.046 4.529 4.480 0.158 0.000 0.262 247 M C 2.196 178.634 176.300 0.229 0.000 1.065 247 M CA 0.918 56.294 55.300 0.127 0.000 1.114 247 M CB -0.933 31.745 32.600 0.131 0.000 1.361 247 M HN 0.101 nan 8.290 nan 0.000 0.408 248 I N -0.112 120.585 120.570 0.212 0.000 2.179 248 I HA -0.250 4.015 4.170 0.158 0.000 0.242 248 I C 2.582 178.880 176.117 0.301 0.000 1.088 248 I CA 1.157 62.629 61.300 0.287 0.000 1.357 248 I CB -0.583 37.457 38.000 0.066 0.000 1.051 248 I HN 0.208 nan 8.210 nan 0.000 0.409 249 A N 1.038 123.954 122.820 0.160 0.000 1.877 249 A HA -0.161 4.253 4.320 0.158 0.000 0.216 249 A C 2.272 179.928 177.584 0.120 0.000 1.186 249 A CA 1.412 53.518 52.037 0.115 0.000 0.620 249 A CB -0.925 18.095 19.000 0.033 0.000 0.822 249 A HN 0.379 nan 8.150 nan 0.000 0.443 250 L N -0.582 120.689 121.223 0.079 0.000 2.191 250 L HA -0.118 4.317 4.340 0.158 0.000 0.212 250 L C 2.737 179.682 176.870 0.124 0.000 1.103 250 L CA 0.864 55.702 54.840 -0.003 0.000 0.769 250 L CB -0.647 41.281 42.059 -0.218 0.000 0.908 250 L HN 0.510 nan 8.230 nan 0.000 0.438 251 G N -0.547 108.422 108.800 0.283 0.000 2.402 251 G HA2 -0.164 3.890 3.960 0.158 0.000 0.216 251 G HA3 -0.164 3.890 3.960 0.158 0.000 0.216 251 G C 1.569 176.749 174.900 0.467 0.000 1.162 251 G CA 0.776 46.091 45.100 0.358 0.000 0.777 251 G HN 0.185 nan 8.290 nan 0.000 0.539 252 V N 1.391 121.619 119.914 0.522 0.000 2.453 252 V HA -0.044 4.171 4.120 0.158 0.000 0.247 252 V C 3.261 179.499 176.094 0.239 0.000 1.048 252 V CA 1.835 64.387 62.300 0.420 0.000 1.049 252 V CB -0.575 31.424 31.823 0.294 0.000 0.672 252 V HN 0.455 nan 8.190 nan 0.000 0.457 253 A N -0.303 122.614 122.820 0.161 0.000 1.930 253 A HA -0.178 4.237 4.320 0.158 0.000 0.217 253 A C 2.389 180.032 177.584 0.099 0.000 1.175 253 A CA 2.269 54.365 52.037 0.097 0.000 0.627 253 A CB -0.800 18.230 19.000 0.051 0.000 0.815 253 A HN 0.488 nan 8.150 nan 0.000 0.443 254 T N 0.470 115.082 114.554 0.096 0.000 2.737 254 T HA -0.065 4.380 4.350 0.158 0.000 0.265 254 T C 1.781 176.499 174.700 0.029 0.000 1.038 254 T CA 1.411 63.513 62.100 0.003 0.000 1.144 254 T CB -0.360 68.350 68.868 -0.265 0.000 0.866 254 T HN 0.356 nan 8.240 nan 0.000 0.434 255 L N 0.756 122.010 121.223 0.052 0.000 2.191 255 L HA -0.050 4.385 4.340 0.158 0.000 0.212 255 L C 2.913 179.796 176.870 0.021 0.000 1.103 255 L CA 0.872 55.720 54.840 0.014 0.000 0.769 255 L CB -0.560 41.453 42.059 -0.078 0.000 0.908 255 L HN 0.249 nan 8.230 nan 0.000 0.438 256 A N -0.733 122.117 122.820 0.051 0.000 2.015 256 A HA -0.200 4.214 4.320 0.158 0.000 0.219 256 A C 2.132 179.703 177.584 -0.021 0.000 1.163 256 A CA 1.241 53.296 52.037 0.031 0.000 0.646 256 A CB -0.243 18.788 19.000 0.052 0.000 0.806 256 A HN 0.487 nan 8.150 nan 0.000 0.448 257 Q N -1.119 118.643 119.800 -0.064 0.000 2.392 257 Q HA 0.044 4.478 4.340 0.158 0.000 0.203 257 Q C -0.396 175.335 176.000 -0.447 0.000 0.917 257 Q CA 0.297 55.966 55.803 -0.225 0.000 0.939 257 Q CB 0.305 28.884 28.738 -0.265 0.000 1.063 257 Q HN 0.718 nan 8.270 nan 0.000 0.516 258 H N 0.219 119.272 119.070 -0.028 0.000 2.423 258 H HA 0.144 4.796 4.556 0.161 0.000 0.237 258 H C -1.850 173.467 175.328 -0.019 0.000 1.391 258 H CA -1.740 54.304 56.048 -0.006 0.000 1.453 258 H CB 1.136 30.912 29.762 0.024 0.000 1.484 258 H HN 0.109 nan 8.280 nan 0.000 0.505 259 P HA -0.161 nan 4.420 nan 0.000 0.218 259 P C 0.752 178.060 177.300 0.014 0.000 1.148 259 P CA 1.081 64.185 63.100 0.007 0.000 0.822 259 P CB 0.720 32.418 31.700 -0.004 0.000 0.784 260 D N -0.241 120.187 120.400 0.046 0.000 2.117 260 D HA -0.118 4.617 4.640 0.158 0.000 0.198 260 D C 2.358 178.679 176.300 0.034 0.000 0.982 260 D CA 1.099 55.122 54.000 0.038 0.000 0.828 260 D CB -0.569 40.262 40.800 0.053 0.000 0.967 260 D HN 0.294 nan 8.370 nan 0.000 0.464 261 Q N -0.377 119.463 119.800 0.068 0.000 2.123 261 Q HA -0.057 4.378 4.340 0.158 0.000 0.199 261 Q C 2.008 177.994 176.000 -0.024 0.000 0.966 261 Q CA 0.364 56.203 55.803 0.061 0.000 0.845 261 Q CB -0.022 28.805 28.738 0.147 0.000 0.907 261 Q HN 0.177 nan 8.270 nan 0.000 0.439 262 L N 0.735 121.918 121.223 -0.067 0.000 2.131 262 L HA -0.094 4.340 4.340 0.158 0.000 0.210 262 L C 2.057 178.816 176.870 -0.185 0.000 1.092 262 L CA 1.916 56.625 54.840 -0.218 0.000 0.759 262 L CB -0.726 41.196 42.059 -0.229 0.000 0.903 262 L HN 0.108 nan 8.230 nan 0.000 0.435 263 A N -1.346 121.420 122.820 -0.090 0.000 1.968 263 A HA -0.193 4.222 4.320 0.158 0.000 0.217 263 A C 2.167 179.725 177.584 -0.044 0.000 1.169 263 A CA 1.424 53.425 52.037 -0.059 0.000 0.638 263 A CB -0.420 18.564 19.000 -0.025 0.000 0.812 263 A HN 0.634 nan 8.150 nan 0.000 0.446 264 Q N -1.138 118.642 119.800 -0.033 0.000 2.079 264 Q HA -0.141 4.294 4.340 0.158 0.000 0.200 264 Q C 2.048 178.035 176.000 -0.021 0.000 0.974 264 Q CA 1.389 57.185 55.803 -0.011 0.000 0.840 264 Q CB -0.288 28.457 28.738 0.012 0.000 0.898 264 Q HN 0.556 nan 8.270 nan 0.000 0.430 265 L N 1.263 122.446 121.223 -0.066 0.000 2.093 265 L HA -0.160 4.275 4.340 0.158 0.000 0.208 265 L C 1.824 178.668 176.870 -0.044 0.000 1.085 265 L CA 1.797 56.593 54.840 -0.072 0.000 0.755 265 L CB -0.158 41.783 42.059 -0.197 0.000 0.904 265 L HN 0.005 nan 8.230 nan 0.000 0.435 266 K N -0.826 119.530 120.400 -0.074 0.000 2.155 266 K HA -0.002 4.412 4.320 0.158 0.000 0.203 266 K C 2.015 178.617 176.600 0.004 0.000 1.052 266 K CA 1.056 57.332 56.287 -0.019 0.000 0.948 266 K CB -0.239 32.242 32.500 -0.031 0.000 0.728 266 K HN 0.417 nan 8.250 nan 0.000 0.448 267 A N 1.638 124.455 122.820 -0.004 0.000 1.929 267 A HA -0.105 4.310 4.320 0.158 0.000 0.216 267 A C 0.953 178.546 177.584 0.015 0.000 1.176 267 A CA 1.128 53.169 52.037 0.007 0.000 0.628 267 A CB -0.102 18.901 19.000 0.005 0.000 0.816 267 A HN 0.248 nan 8.150 nan 0.000 0.444 268 N N -1.431 117.280 118.700 0.018 0.000 2.607 268 N HA 0.335 5.170 4.740 0.158 0.000 0.271 268 N C -2.791 172.743 175.510 0.041 0.000 1.142 268 N CA -1.935 51.132 53.050 0.029 0.000 0.810 268 N CB 1.435 39.940 38.487 0.031 0.000 1.306 268 N HN -0.198 nan 8.380 nan 0.000 0.536 269 P HA -0.020 nan 4.420 nan 0.000 0.223 269 P C 0.652 178.000 177.300 0.082 0.000 1.144 269 P CA 0.898 64.039 63.100 0.068 0.000 0.783 269 P CB 0.383 32.119 31.700 0.060 0.000 0.771 270 S N -0.977 114.763 115.700 0.067 0.000 2.603 270 S HA 0.044 4.608 4.470 0.158 0.000 0.229 270 S C 1.374 176.026 174.600 0.087 0.000 0.972 270 S CA 0.566 58.809 58.200 0.071 0.000 0.935 270 S CB -0.787 62.445 63.200 0.053 0.000 0.769 270 S HN 0.213 nan 8.310 nan 0.000 0.536 271 L N 0.625 121.906 121.223 0.096 0.000 2.591 271 L HA 0.144 4.579 4.340 0.158 0.000 0.228 271 L C 2.435 179.413 176.870 0.179 0.000 1.133 271 L CA 0.181 55.092 54.840 0.119 0.000 0.880 271 L CB -0.650 41.471 42.059 0.103 0.000 1.033 271 L HN 0.287 nan 8.230 nan 0.000 0.450 272 A N 1.551 124.485 122.820 0.191 0.000 1.903 272 A HA -0.177 4.238 4.320 0.158 0.000 0.219 272 A C -0.066 177.692 177.584 0.290 0.000 1.191 272 A CA 1.864 54.073 52.037 0.287 0.000 0.638 272 A CB -1.697 17.467 19.000 0.273 0.000 0.823 272 A HN 0.275 nan 8.150 nan 0.000 0.451 273 P HA -0.245 nan 4.420 nan 0.000 0.215 273 P C 1.670 179.036 177.300 0.108 0.000 1.157 273 P CA 1.908 65.088 63.100 0.133 0.000 0.874 273 P CB -0.228 31.522 31.700 0.083 0.000 0.790 274 Q N -1.780 118.094 119.800 0.123 0.000 2.230 274 Q HA -0.155 4.279 4.340 0.158 0.000 0.202 274 Q C 2.021 178.117 176.000 0.160 0.000 0.963 274 Q CA 0.988 56.858 55.803 0.111 0.000 0.866 274 Q CB -1.240 27.578 28.738 0.133 0.000 0.931 274 Q HN 0.168 nan 8.270 nan 0.000 0.452 275 F N 1.682 121.681 119.950 0.082 0.000 2.146 275 F HA -0.111 4.503 4.527 0.145 0.000 0.298 275 F C 1.879 177.740 175.800 0.100 0.000 1.096 275 F CA 1.089 59.145 58.000 0.093 0.000 1.275 275 F CB -0.248 38.791 39.000 0.064 0.000 1.008 275 F HN -0.089 nan 8.300 nan 0.000 0.480 276 V N 0.644 120.564 119.914 0.011 0.000 2.407 276 V HA -0.240 3.975 4.120 0.158 0.000 0.248 276 V C 2.473 178.538 176.094 -0.048 0.000 1.055 276 V CA 2.007 64.277 62.300 -0.049 0.000 1.049 276 V CB -0.622 31.294 31.823 0.156 0.000 0.662 276 V HN 0.291 nan 8.190 nan 0.000 0.455 277 E N 0.025 120.202 120.200 -0.039 0.000 2.031 277 E HA -0.246 4.198 4.350 0.158 0.000 0.193 277 E C 2.242 178.877 176.600 0.059 0.000 0.994 277 E CA 1.587 57.928 56.400 -0.097 0.000 0.800 277 E CB -0.236 29.254 29.700 -0.349 0.000 0.752 277 E HN 0.663 nan 8.360 nan 0.000 0.447 278 E N 0.879 121.149 120.200 0.116 0.000 2.110 278 E HA -0.154 4.290 4.350 0.158 0.000 0.193 278 E C 2.067 178.654 176.600 -0.022 0.000 0.988 278 E CA 0.566 56.967 56.400 0.000 0.000 0.804 278 E CB -0.361 28.995 29.700 -0.574 0.000 0.745 278 E HN 0.128 nan 8.360 nan 0.000 0.458 279 L N 0.063 121.265 121.223 -0.035 0.000 2.017 279 L HA -0.165 4.269 4.340 0.158 0.000 0.208 279 L C 2.156 179.100 176.870 0.123 0.000 1.073 279 L CA 1.888 56.779 54.840 0.085 0.000 0.745 279 L CB -0.819 41.060 42.059 -0.300 0.000 0.894 279 L HN 0.302 nan 8.230 nan 0.000 0.432 280 C N -0.354 118.993 119.300 0.078 0.000 2.422 280 C HA -0.072 4.483 4.460 0.158 0.000 0.286 280 C C 2.845 177.865 174.990 0.050 0.000 1.412 280 C CA 0.945 60.007 59.018 0.073 0.000 1.786 280 C CB -1.404 26.429 27.740 0.154 0.000 1.835 280 C HN 0.560 nan 8.230 nan 0.000 0.533 281 R N -0.790 119.753 120.500 0.073 0.000 2.064 281 R HA -0.038 4.397 4.340 0.158 0.000 0.221 281 R C 2.287 178.569 176.300 -0.029 0.000 1.136 281 R CA 0.863 56.957 56.100 -0.010 0.000 0.980 281 R CB -0.643 29.627 30.300 -0.051 0.000 0.876 281 R HN 0.488 nan 8.270 nan 0.000 0.437 282 Y N 0.962 121.202 120.300 -0.100 0.000 2.128 282 Y HA -0.167 4.470 4.550 0.145 0.000 0.284 282 Y C 0.456 176.236 175.900 -0.200 0.000 1.154 282 Y CA 1.586 59.597 58.100 -0.149 0.000 1.149 282 Y CB 0.123 38.555 38.460 -0.047 0.000 0.976 282 Y HN 0.136 nan 8.280 nan 0.000 0.505 283 H N 0.379 119.598 119.070 0.248 0.000 2.691 283 H HA 0.268 4.918 4.556 0.157 0.000 0.281 283 H C -0.531 174.823 175.328 0.044 0.000 1.121 283 H CA -0.313 55.821 56.048 0.143 0.000 1.254 283 H CB 0.497 30.374 29.762 0.192 0.000 1.390 283 H HN 0.010 nan 8.280 nan 0.000 0.491 284 T N 2.975 117.593 114.554 0.106 0.000 3.364 284 T HA 0.179 4.624 4.350 0.158 0.000 0.323 284 T C 1.486 176.207 174.700 0.035 0.000 1.323 284 T CA -0.245 61.870 62.100 0.024 0.000 1.073 284 T CB 0.169 69.036 68.868 -0.002 0.000 1.150 284 T HN 0.617 nan 8.240 nan 0.000 0.727 285 A N 2.207 125.040 122.820 0.022 0.000 2.216 285 A HA 0.114 4.529 4.320 0.158 0.000 0.214 285 A C 1.551 179.128 177.584 -0.012 0.000 1.160 285 A CA 0.362 52.408 52.037 0.016 0.000 0.725 285 A CB 0.113 19.119 19.000 0.011 0.000 0.784 285 A HN 0.558 nan 8.150 nan 0.000 0.472 286 S N -0.985 114.691 115.700 -0.040 0.000 2.542 286 S HA 0.586 5.151 4.470 0.158 0.000 0.245 286 S C 0.321 174.911 174.600 -0.017 0.000 1.325 286 S CA 0.071 58.249 58.200 -0.037 0.000 1.176 286 S CB 0.758 63.916 63.200 -0.070 0.000 1.045 286 S HN 0.630 nan 8.310 nan 0.000 0.481 287 A N 4.293 127.126 122.820 0.021 0.000 2.343 287 A HA 0.453 4.868 4.320 0.158 0.000 0.223 287 A C 0.744 178.375 177.584 0.079 0.000 1.214 287 A CA -0.027 52.041 52.037 0.052 0.000 0.900 287 A CB 0.064 19.128 19.000 0.105 0.000 0.942 287 A HN 0.720 nan 8.150 nan 0.000 0.507 288 L N -0.914 120.349 121.223 0.067 0.000 3.062 288 L HA 0.376 4.810 4.340 0.158 0.000 0.255 288 L C 1.527 178.431 176.870 0.057 0.000 1.274 288 L CA 0.374 55.268 54.840 0.091 0.000 1.047 288 L CB 0.554 42.667 42.059 0.090 0.000 1.402 288 L HN 0.279 nan 8.230 nan 0.000 0.550 289 A N -0.069 122.772 122.820 0.034 0.000 2.169 289 A HA 0.332 4.747 4.320 0.158 0.000 0.210 289 A C 1.103 178.695 177.584 0.014 0.000 1.168 289 A CA 0.086 52.138 52.037 0.025 0.000 0.813 289 A CB 0.104 19.113 19.000 0.015 0.000 0.861 289 A HN 0.333 nan 8.150 nan 0.000 0.481 290 I N 1.806 122.380 120.570 0.007 0.000 2.227 290 I HA 0.148 4.412 4.170 0.158 0.000 0.297 290 I C -0.571 175.528 176.117 -0.030 0.000 1.173 290 I CA 0.201 61.496 61.300 -0.009 0.000 1.356 290 I CB -0.121 37.876 38.000 -0.005 0.000 1.485 290 I HN 0.142 nan 8.210 nan 0.000 0.604 291 K N 6.022 126.402 120.400 -0.034 0.000 2.375 291 K HA 0.736 5.150 4.320 0.158 0.000 0.249 291 K C -0.552 175.997 176.600 -0.085 0.000 0.942 291 K CA -1.070 55.153 56.287 -0.107 0.000 0.806 291 K CB 2.748 35.144 32.500 -0.173 0.000 1.227 291 K HN 0.290 nan 8.250 nan 0.000 0.430 292 R N 0.227 120.630 120.500 -0.162 0.000 2.781 292 R HA 0.470 4.905 4.340 0.158 0.000 0.269 292 R C -1.094 175.155 176.300 -0.086 0.000 1.025 292 R CA -0.848 55.232 56.100 -0.034 0.000 0.914 292 R CB 2.051 32.351 30.300 0.000 0.000 1.236 292 R HN 0.636 nan 8.270 nan 0.000 0.465 293 T N -0.039 114.558 114.554 0.071 0.000 2.881 293 T HA 0.623 5.068 4.350 0.158 0.000 0.290 293 T C -0.969 173.780 174.700 0.082 0.000 1.000 293 T CA -0.411 61.737 62.100 0.081 0.000 0.978 293 T CB 1.219 70.203 68.868 0.193 0.000 0.997 293 T HN 0.616 nan 8.240 nan 0.000 0.443 294 A N 3.959 126.820 122.820 0.068 0.000 2.450 294 A HA 0.396 4.810 4.320 0.158 0.000 0.255 294 A C 1.159 178.778 177.584 0.058 0.000 1.096 294 A CA -0.142 51.929 52.037 0.057 0.000 0.778 294 A CB 0.264 19.294 19.000 0.049 0.000 1.031 294 A HN 0.986 nan 8.150 nan 0.000 0.494 295 K N 0.606 121.035 120.400 0.048 0.000 2.365 295 K HA 0.015 4.429 4.320 0.158 0.000 0.197 295 K C 0.313 176.936 176.600 0.038 0.000 1.042 295 K CA 1.339 57.652 56.287 0.044 0.000 0.987 295 K CB 0.158 32.680 32.500 0.037 0.000 0.779 295 K HN 0.951 nan 8.250 nan 0.000 0.484 296 E N -0.345 119.877 120.200 0.036 0.000 2.437 296 E HA 0.174 4.619 4.350 0.158 0.000 0.280 296 E C -1.694 174.923 176.600 0.029 0.000 1.044 296 E CA -1.005 55.414 56.400 0.031 0.000 0.826 296 E CB 0.538 30.254 29.700 0.027 0.000 1.358 296 E HN -0.250 nan 8.360 nan 0.000 0.459 297 D N 0.615 121.028 120.400 0.022 0.000 2.487 297 D HA 0.252 4.987 4.640 0.158 0.000 0.243 297 D C -0.997 175.306 176.300 0.004 0.000 1.154 297 D CA 0.358 54.364 54.000 0.008 0.000 0.876 297 D CB 1.332 42.134 40.800 0.004 0.000 1.161 297 D HN 0.293 nan 8.370 nan 0.000 0.478 298 V N 3.972 123.877 119.914 -0.016 0.000 2.760 298 V HA 0.420 4.634 4.120 0.158 0.000 0.309 298 V C -0.875 175.161 176.094 -0.098 0.000 1.077 298 V CA -0.794 61.506 62.300 0.001 0.000 0.910 298 V CB 1.835 33.716 31.823 0.096 0.000 1.008 298 V HN 0.452 nan 8.190 nan 0.000 0.424 299 M N 7.018 126.542 119.600 -0.126 0.000 2.264 299 M HA 0.592 5.166 4.480 0.158 0.000 0.352 299 M C -0.913 175.164 176.300 -0.372 0.000 1.173 299 M CA -0.104 55.061 55.300 -0.225 0.000 1.075 299 M CB 1.443 33.939 32.600 -0.173 0.000 1.621 299 M HN 0.419 nan 8.290 nan 0.000 0.457 300 I N 2.854 123.184 120.570 -0.400 0.000 2.476 300 I HA 0.479 4.744 4.170 0.158 0.000 0.281 300 I C 0.676 176.594 176.117 -0.332 0.000 1.040 300 I CA -0.394 60.626 61.300 -0.466 0.000 1.094 300 I CB 1.267 39.024 38.000 -0.405 0.000 1.219 300 I HN 1.006 nan 8.210 nan 0.000 0.450 301 G N 5.994 114.621 108.800 -0.288 0.000 2.561 301 G HA2 -0.332 3.723 3.960 0.158 0.000 0.289 301 G HA3 -0.332 3.723 3.960 0.158 0.000 0.289 301 G C 0.295 175.098 174.900 -0.161 0.000 1.169 301 G CA 0.661 45.648 45.100 -0.189 0.000 0.980 301 G HN 0.843 nan 8.290 nan 0.000 0.550 302 D N 0.981 121.307 120.400 -0.123 0.000 2.460 302 D HA 0.335 5.070 4.640 0.158 0.000 0.229 302 D C 0.456 176.691 176.300 -0.107 0.000 1.170 302 D CA 0.270 54.213 54.000 -0.095 0.000 0.827 302 D CB 0.264 41.032 40.800 -0.052 0.000 0.973 302 D HN 0.353 nan 8.370 nan 0.000 0.496 303 K N 0.350 120.634 120.400 -0.193 0.000 2.385 303 K HA 0.463 4.877 4.320 0.158 0.000 0.248 303 K C -1.125 175.249 176.600 -0.376 0.000 0.955 303 K CA -1.067 55.047 56.287 -0.288 0.000 0.816 303 K CB 2.712 34.923 32.500 -0.480 0.000 1.250 303 K HN 0.071 nan 8.250 nan 0.000 0.434 304 L N 2.034 123.051 121.223 -0.343 0.000 2.298 304 L HA 0.343 4.777 4.340 0.158 0.000 0.284 304 L C -1.136 175.508 176.870 -0.377 0.000 1.013 304 L CA -0.624 54.051 54.840 -0.276 0.000 0.824 304 L CB 1.492 43.484 42.059 -0.111 0.000 1.221 304 L HN 0.278 nan 8.230 nan 0.000 0.418 305 V N 6.076 125.730 119.914 -0.433 0.000 2.368 305 V HA 0.465 4.680 4.120 0.158 0.000 0.266 305 V C 0.529 176.580 176.094 -0.072 0.000 1.045 305 V CA -0.787 61.277 62.300 -0.394 0.000 0.899 305 V CB 0.659 32.213 31.823 -0.447 0.000 1.006 305 V HN 0.651 nan 8.190 nan 0.000 0.470 306 R N 3.091 123.637 120.500 0.078 0.000 2.594 306 R HA 0.424 4.858 4.340 0.158 0.000 0.272 306 R C 0.525 176.870 176.300 0.075 0.000 1.074 306 R CA -0.108 56.041 56.100 0.081 0.000 1.105 306 R CB 0.649 31.019 30.300 0.116 0.000 1.008 306 R HN 0.806 nan 8.270 nan 0.000 0.472 307 A N 2.724 125.576 122.820 0.054 0.000 2.565 307 A HA 0.003 4.418 4.320 0.158 0.000 0.237 307 A C 0.552 178.175 177.584 0.065 0.000 1.053 307 A CA 0.119 52.188 52.037 0.053 0.000 0.755 307 A CB -0.044 18.982 19.000 0.042 0.000 0.980 307 A HN 0.875 nan 8.150 nan 0.000 0.506 308 N N -0.186 118.556 118.700 0.069 0.000 2.925 308 N HA -0.126 4.709 4.740 0.158 0.000 0.244 308 N C -0.382 175.177 175.510 0.082 0.000 1.000 308 N CA 1.573 54.668 53.050 0.074 0.000 0.895 308 N CB -1.183 37.341 38.487 0.061 0.000 1.119 308 N HN 0.910 nan 8.380 nan 0.000 0.569 309 E N 0.271 120.533 120.200 0.104 0.000 2.214 309 E HA 0.564 5.009 4.350 0.158 0.000 0.274 309 E C 0.828 177.498 176.600 0.115 0.000 0.977 309 E CA -0.544 55.937 56.400 0.134 0.000 0.827 309 E CB 1.237 31.094 29.700 0.261 0.000 1.130 309 E HN 0.238 nan 8.360 nan 0.000 0.394 310 G N 1.619 110.458 108.800 0.065 0.000 2.476 310 G HA2 0.549 4.604 3.960 0.158 0.000 0.286 310 G HA3 0.549 4.604 3.960 0.158 0.000 0.286 310 G C -0.403 174.518 174.900 0.035 0.000 1.177 310 G CA -0.363 44.720 45.100 -0.028 0.000 0.870 310 G HN 0.381 nan 8.290 nan 0.000 0.528 311 I N 0.472 121.008 120.570 -0.057 0.000 2.607 311 I HA 0.341 4.605 4.170 0.158 0.000 0.290 311 I C -0.875 175.178 176.117 -0.107 0.000 1.129 311 I CA -0.578 60.714 61.300 -0.013 0.000 1.042 311 I CB 2.522 40.533 38.000 0.018 0.000 1.242 311 I HN 0.214 nan 8.210 nan 0.000 0.421 312 I N 5.002 125.499 120.570 -0.122 0.000 2.410 312 I HA 0.537 4.802 4.170 0.158 0.000 0.286 312 I C 0.028 176.066 176.117 -0.132 0.000 1.009 312 I CA -0.478 60.727 61.300 -0.159 0.000 1.111 312 I CB 1.915 39.744 38.000 -0.285 0.000 1.262 312 I HN 0.609 nan 8.210 nan 0.000 0.443 313 A N 4.323 127.092 122.820 -0.085 0.000 2.249 313 A HA 0.494 4.909 4.320 0.158 0.000 0.314 313 A C 0.033 177.561 177.584 -0.094 0.000 1.290 313 A CA -0.375 51.612 52.037 -0.082 0.000 0.893 313 A CB 0.941 19.911 19.000 -0.051 0.000 1.165 313 A HN 0.608 nan 8.150 nan 0.000 0.530 314 S N 2.533 118.138 115.700 -0.158 0.000 2.411 314 S HA 0.076 4.641 4.470 0.158 0.000 0.304 314 S C 1.346 175.823 174.600 -0.205 0.000 1.098 314 S CA -0.486 57.588 58.200 -0.210 0.000 1.068 314 S CB -0.259 62.626 63.200 -0.524 0.000 1.032 314 S HN 0.793 nan 8.310 nan 0.000 0.511 315 N N 4.914 123.546 118.700 -0.113 0.000 2.396 315 N HA -0.189 4.646 4.740 0.158 0.000 0.180 315 N C 1.479 176.942 175.510 -0.078 0.000 1.028 315 N CA 0.792 53.789 53.050 -0.089 0.000 0.893 315 N CB -0.371 38.090 38.487 -0.043 0.000 0.967 315 N HN 0.792 nan 8.380 nan 0.000 0.440 316 Q N 0.746 120.493 119.800 -0.089 0.000 2.016 316 Q HA -0.101 4.333 4.340 0.158 0.000 0.200 316 Q C 2.067 178.005 176.000 -0.104 0.000 0.978 316 Q CA 1.791 57.565 55.803 -0.049 0.000 0.833 316 Q CB -0.157 28.618 28.738 0.062 0.000 0.895 316 Q HN 0.366 nan 8.270 nan 0.000 0.427 317 S N -0.372 115.133 115.700 -0.326 0.000 2.368 317 S HA -0.139 4.426 4.470 0.158 0.000 0.225 317 S C 1.989 176.519 174.600 -0.117 0.000 1.030 317 S CA 1.212 59.210 58.200 -0.337 0.000 0.999 317 S CB -0.451 62.270 63.200 -0.798 0.000 0.844 317 S HN 0.545 nan 8.310 nan 0.000 0.459 318 A N 2.074 124.833 122.820 -0.102 0.000 1.940 318 A HA -0.099 4.316 4.320 0.158 0.000 0.219 318 A C 1.909 179.632 177.584 0.233 0.000 1.176 318 A CA 1.762 53.824 52.037 0.043 0.000 0.631 318 A CB -0.831 18.131 19.000 -0.063 0.000 0.814 318 A HN 0.634 nan 8.150 nan 0.000 0.446 319 N N -0.582 118.196 118.700 0.129 0.000 2.571 319 N HA -0.030 4.805 4.740 0.158 0.000 0.189 319 N C 0.811 176.332 175.510 0.018 0.000 1.154 319 N CA 0.464 53.563 53.050 0.083 0.000 0.907 319 N CB 0.005 38.454 38.487 -0.064 0.000 0.977 319 N HN 0.289 nan 8.380 nan 0.000 0.449 320 R N 0.119 120.661 120.500 0.070 0.000 2.543 320 R HA 0.119 4.553 4.340 0.158 0.000 0.323 320 R C -0.402 175.960 176.300 0.104 0.000 1.002 320 R CA -0.308 55.817 56.100 0.042 0.000 1.106 320 R CB -0.177 30.120 30.300 -0.006 0.000 1.280 320 R HN 0.045 nan 8.270 nan 0.000 0.549 321 D N 2.933 123.438 120.400 0.175 0.000 2.348 321 D HA -0.039 4.695 4.640 0.158 0.000 0.259 321 D C 1.188 177.532 176.300 0.073 0.000 1.296 321 D CA 0.169 54.235 54.000 0.110 0.000 0.931 321 D CB 0.914 41.782 40.800 0.112 0.000 1.067 321 D HN 0.114 nan 8.370 nan 0.000 0.503 322 E N 3.436 123.660 120.200 0.039 0.000 2.171 322 E HA -0.287 4.157 4.350 0.158 0.000 0.197 322 E C 1.316 177.891 176.600 -0.042 0.000 0.997 322 E CA 0.893 57.298 56.400 0.010 0.000 0.810 322 E CB -0.334 29.369 29.700 0.004 0.000 0.738 322 E HN 0.711 nan 8.360 nan 0.000 0.467 323 E N 0.731 120.897 120.200 -0.057 0.000 2.333 323 E HA -0.096 4.348 4.350 0.158 0.000 0.198 323 E C 1.550 178.042 176.600 -0.180 0.000 1.007 323 E CA 0.849 57.193 56.400 -0.093 0.000 0.845 323 E CB 0.329 29.985 29.700 -0.073 0.000 0.766 323 E HN 0.183 nan 8.360 nan 0.000 0.507 324 V N -0.434 119.319 119.914 -0.269 0.000 2.854 324 V HA 0.092 4.307 4.120 0.158 0.000 0.236 324 V C 0.058 175.751 176.094 -0.667 0.000 1.157 324 V CA 0.373 62.329 62.300 -0.575 0.000 1.187 324 V CB 0.182 31.441 31.823 -0.940 0.000 0.949 324 V HN 0.064 nan 8.190 nan 0.000 0.488 325 F N 1.562 121.433 119.950 -0.131 0.000 2.361 325 F HA 0.452 5.077 4.527 0.163 0.000 0.364 325 F C 0.408 176.122 175.800 -0.144 0.000 1.117 325 F CA -1.128 56.778 58.000 -0.157 0.000 1.071 325 F CB 0.588 39.492 39.000 -0.161 0.000 1.188 325 F HN 0.039 nan 8.300 nan 0.000 0.464 326 E N 3.541 123.732 120.200 -0.014 0.000 2.452 326 E HA -0.036 4.409 4.350 0.158 0.000 0.261 326 E C -0.002 176.575 176.600 -0.039 0.000 0.987 326 E CA 0.057 56.433 56.400 -0.040 0.000 0.926 326 E CB 0.121 29.782 29.700 -0.065 0.000 0.934 326 E HN 0.762 nan 8.360 nan 0.000 0.452 327 N N 4.174 122.858 118.700 -0.026 0.000 2.669 327 N HA -0.155 4.680 4.740 0.158 0.000 0.266 327 N C -2.004 173.492 175.510 -0.023 0.000 1.024 327 N CA 0.088 53.125 53.050 -0.021 0.000 0.766 327 N CB -0.314 38.154 38.487 -0.032 0.000 0.898 327 N HN 0.547 nan 8.380 nan 0.000 0.548 328 P HA -0.114 nan 4.420 nan 0.000 0.223 328 P C 0.131 177.413 177.300 -0.030 0.000 1.151 328 P CA 1.146 64.237 63.100 -0.014 0.000 0.787 328 P CB 0.267 31.988 31.700 0.036 0.000 0.788 329 D N 0.093 120.496 120.400 0.004 0.000 2.370 329 D HA 0.075 4.810 4.640 0.158 0.000 0.230 329 D C 0.310 176.723 176.300 0.188 0.000 1.143 329 D CA 0.392 54.406 54.000 0.024 0.000 0.834 329 D CB 0.450 41.258 40.800 0.013 0.000 0.944 329 D HN 0.382 nan 8.370 nan 0.000 0.504 330 E N 0.569 120.895 120.200 0.209 0.000 2.224 330 E HA 0.157 4.601 4.350 0.158 0.000 0.265 330 E C -1.201 175.496 176.600 0.161 0.000 0.878 330 E CA -0.762 55.773 56.400 0.226 0.000 0.759 330 E CB 1.515 31.271 29.700 0.094 0.000 1.164 330 E HN -0.163 nan 8.360 nan 0.000 0.414 331 F N 5.055 124.908 119.950 -0.162 0.000 2.466 331 F HA 0.260 4.896 4.527 0.183 0.000 0.363 331 F C -0.387 175.158 175.800 -0.425 0.000 1.109 331 F CA 0.049 57.724 58.000 -0.541 0.000 1.161 331 F CB 0.351 38.689 39.000 -1.104 0.000 1.117 331 F HN 0.365 nan 8.300 nan 0.000 0.539 332 N N 6.742 125.017 118.700 -0.709 0.000 2.607 332 N HA 0.119 4.954 4.740 0.158 0.000 0.271 332 N C 0.221 175.418 175.510 -0.522 0.000 1.142 332 N CA -0.613 52.160 53.050 -0.463 0.000 0.810 332 N CB 0.908 39.238 38.487 -0.262 0.000 1.306 332 N HN 0.736 nan 8.380 nan 0.000 0.536 333 M N 0.909 120.247 119.600 -0.437 0.000 2.549 333 M HA 0.135 4.710 4.480 0.158 0.000 0.260 333 M C -0.364 175.925 176.300 -0.018 0.000 1.076 333 M CA 1.340 56.524 55.300 -0.193 0.000 1.090 333 M CB -0.310 32.321 32.600 0.052 0.000 1.418 333 M HN 0.266 nan 8.290 nan 0.000 0.486 334 N N 1.320 119.984 118.700 -0.060 0.000 2.268 334 N HA 0.102 4.937 4.740 0.158 0.000 0.204 334 N C -0.279 175.195 175.510 -0.058 0.000 1.124 334 N CA -0.423 52.620 53.050 -0.011 0.000 0.838 334 N CB 0.170 38.654 38.487 -0.006 0.000 0.994 334 N HN 0.482 nan 8.380 nan 0.000 0.489 335 R N 0.920 121.316 120.500 -0.174 0.000 2.694 335 R HA 0.116 4.550 4.340 0.158 0.000 0.268 335 R C -0.056 176.097 176.300 -0.245 0.000 1.061 335 R CA -0.308 55.619 56.100 -0.289 0.000 1.133 335 R CB 0.683 30.655 30.300 -0.546 0.000 1.020 335 R HN -0.075 nan 8.270 nan 0.000 0.475 336 K N 3.096 123.387 120.400 -0.183 0.000 2.310 336 K HA 0.062 4.476 4.320 0.158 0.000 0.290 336 K C -1.105 175.441 176.600 -0.089 0.000 1.077 336 K CA -0.479 55.774 56.287 -0.057 0.000 0.922 336 K CB 0.417 32.898 32.500 -0.031 0.000 1.057 336 K HN 0.457 nan 8.250 nan 0.000 0.479 337 W N 5.800 127.122 121.300 0.037 0.000 2.218 337 W HA 0.185 4.938 4.660 0.154 0.000 0.326 337 W C -1.402 175.142 176.519 0.041 0.000 1.276 337 W CA -1.156 56.234 57.345 0.076 0.000 1.210 337 W CB 0.321 29.831 29.460 0.083 0.000 1.143 337 W HN 0.541 nan 8.180 nan 0.000 0.563 338 P HA 0.240 nan 4.420 nan 0.000 0.284 338 P C -1.866 175.488 177.300 0.091 0.000 1.292 338 P CA -1.035 62.100 63.100 0.058 0.000 0.800 338 P CB 0.946 32.563 31.700 -0.138 0.000 1.188 339 P HA -0.010 nan 4.420 nan 0.000 0.229 339 P C 0.042 177.367 177.300 0.041 0.000 1.160 339 P CA 0.899 64.022 63.100 0.039 0.000 0.777 339 P CB 0.318 32.028 31.700 0.016 0.000 0.814 340 Q N 1.179 120.951 119.800 -0.046 0.000 2.296 340 Q HA 0.193 4.627 4.340 0.158 0.000 0.262 340 Q C -0.191 175.887 176.000 0.130 0.000 0.981 340 Q CA 0.163 55.929 55.803 -0.060 0.000 0.905 340 Q CB -0.185 28.286 28.738 -0.445 0.000 1.186 340 Q HN 0.012 nan 8.270 nan 0.000 0.399 341 D N 4.355 124.913 120.400 0.263 0.000 2.455 341 D HA 0.075 4.810 4.640 0.158 0.000 0.241 341 D C -2.114 174.498 176.300 0.520 0.000 1.138 341 D CA -1.214 52.999 54.000 0.355 0.000 0.877 341 D CB 0.420 41.454 40.800 0.391 0.000 1.187 341 D HN 0.306 nan 8.370 nan 0.000 0.451 342 P HA 0.080 nan 4.420 nan 0.000 0.272 342 P C 0.013 177.517 177.300 0.340 0.000 1.223 342 P CA -0.200 63.205 63.100 0.508 0.000 0.784 342 P CB 0.863 32.730 31.700 0.279 0.000 0.923 343 L N 1.435 122.808 121.223 0.250 0.000 2.984 343 L HA 0.236 4.671 4.340 0.158 0.000 0.246 343 L C 2.174 179.098 176.870 0.090 0.000 1.268 343 L CA -0.048 54.885 54.840 0.155 0.000 1.054 343 L CB -0.427 41.644 42.059 0.019 0.000 1.393 343 L HN 0.500 nan 8.230 nan 0.000 0.532 344 G N 0.184 109.028 108.800 0.073 0.000 2.432 344 G HA2 -0.224 3.831 3.960 0.158 0.000 0.219 344 G HA3 -0.224 3.831 3.960 0.158 0.000 0.219 344 G C 0.974 175.674 174.900 -0.333 0.000 1.135 344 G CA 0.651 45.668 45.100 -0.138 0.000 0.767 344 G HN 0.359 nan 8.290 nan 0.000 0.550 345 F N 0.863 120.847 119.950 0.057 0.000 2.639 345 F HA 0.450 5.073 4.527 0.160 0.000 0.302 345 F C 1.492 177.331 175.800 0.065 0.000 1.097 345 F CA 0.209 58.235 58.000 0.043 0.000 1.294 345 F CB 0.631 39.637 39.000 0.011 0.000 1.027 345 F HN 0.390 nan 8.300 nan 0.000 0.550 346 G N 0.797 109.714 108.800 0.196 0.000 2.587 346 G HA2 -0.118 3.937 3.960 0.158 0.000 0.212 346 G HA3 -0.118 3.937 3.960 0.158 0.000 0.212 346 G C -1.329 173.764 174.900 0.321 0.000 1.327 346 G CA -0.697 44.521 45.100 0.197 0.000 0.898 346 G HN 0.100 nan 8.290 nan 0.000 0.551 347 F N -0.160 119.828 119.950 0.063 0.000 2.693 347 F HA 0.659 5.280 4.527 0.157 0.000 0.309 347 F C 0.769 176.600 175.800 0.052 0.000 1.129 347 F CA 1.537 59.568 58.000 0.051 0.000 0.948 347 F CB 1.399 40.410 39.000 0.018 0.000 1.315 347 F HN 2.535 nan 8.300 nan 0.000 0.447 348 G N 3.369 111.908 108.800 -0.435 0.000 2.642 348 G HA2 -0.232 3.823 3.960 0.158 0.000 0.231 348 G HA3 -0.232 3.823 3.960 0.158 0.000 0.231 348 G C 0.110 174.938 174.900 -0.121 0.000 1.338 348 G CA 0.075 45.033 45.100 -0.238 0.000 0.883 348 G HN 0.682 nan 8.290 nan 0.000 0.570 349 D N -0.453 119.905 120.400 -0.071 0.000 2.144 349 D HA -0.064 4.671 4.640 0.158 0.000 0.199 349 D C 1.895 178.196 176.300 0.002 0.000 0.984 349 D CA 1.531 55.503 54.000 -0.048 0.000 0.834 349 D CB -0.238 40.522 40.800 -0.066 0.000 0.955 349 D HN 0.537 nan 8.370 nan 0.000 0.465 350 H N 0.262 119.343 119.070 0.019 0.000 2.555 350 H HA 0.050 4.700 4.556 0.158 0.000 0.269 350 H C 0.692 176.078 175.328 0.096 0.000 0.988 350 H CA -0.010 56.077 56.048 0.065 0.000 1.178 350 H CB 0.134 29.877 29.762 -0.031 0.000 1.373 350 H HN 0.078 nan 8.280 nan 0.000 0.588 351 R N 1.284 121.872 120.500 0.146 0.000 2.474 351 R HA -0.110 4.325 4.340 0.158 0.000 0.290 351 R C 0.015 176.378 176.300 0.105 0.000 0.918 351 R CA 0.009 56.178 56.100 0.116 0.000 1.130 351 R CB -0.048 30.273 30.300 0.035 0.000 0.881 351 R HN 0.267 nan 8.270 nan 0.000 0.416 352 C N 6.478 125.863 119.300 0.142 0.000 1.986 352 C HA -0.131 4.423 4.460 0.158 0.000 0.404 352 C C 2.207 177.187 174.990 -0.017 0.000 1.551 352 C CA 0.237 59.325 59.018 0.116 0.000 1.457 352 C CB -1.519 26.383 27.740 0.269 0.000 2.639 352 C HN 0.967 nan 8.230 nan 0.000 0.590 353 I N 4.943 125.478 120.570 -0.058 0.000 2.567 353 I HA -0.064 4.200 4.170 0.158 0.000 0.257 353 I C 1.916 177.827 176.117 -0.344 0.000 1.184 353 I CA 1.815 62.988 61.300 -0.212 0.000 1.451 353 I CB 0.068 37.892 38.000 -0.294 0.000 1.089 353 I HN 0.876 nan 8.210 nan 0.000 0.441 354 A N -0.263 122.393 122.820 -0.274 0.000 2.500 354 A HA 0.069 4.483 4.320 0.158 0.000 0.267 354 A C 1.807 179.327 177.584 -0.108 0.000 1.290 354 A CA -0.188 51.764 52.037 -0.142 0.000 0.928 354 A CB -0.372 18.581 19.000 -0.078 0.000 1.066 354 A HN 0.507 nan 8.150 nan 0.000 0.516 355 E N 0.107 120.118 120.200 -0.315 0.000 2.070 355 E HA -0.290 4.155 4.350 0.158 0.000 0.197 355 E C 1.413 177.656 176.600 -0.595 0.000 1.004 355 E CA 1.781 57.716 56.400 -0.774 0.000 0.805 355 E CB -0.211 28.938 29.700 -0.919 0.000 0.744 355 E HN 0.758 nan 8.360 nan 0.000 0.451 356 H N -0.082 118.878 119.070 -0.183 0.000 2.353 356 H HA -0.133 4.518 4.556 0.158 0.000 0.300 356 H C 2.244 177.563 175.328 -0.016 0.000 1.090 356 H CA 1.345 57.338 56.048 -0.092 0.000 1.327 356 H CB -0.469 29.278 29.762 -0.025 0.000 1.383 356 H HN 0.242 nan 8.280 nan 0.000 0.508 357 L N 1.002 122.321 121.223 0.160 0.000 2.027 357 L HA -0.017 4.417 4.340 0.158 0.000 0.206 357 L C 2.541 179.487 176.870 0.125 0.000 1.074 357 L CA 1.783 56.727 54.840 0.174 0.000 0.745 357 L CB -0.893 41.336 42.059 0.285 0.000 0.898 357 L HN 0.172 nan 8.230 nan 0.000 0.433 358 A N -0.370 122.510 122.820 0.101 0.000 1.865 358 A HA -0.249 4.166 4.320 0.158 0.000 0.217 358 A C 2.332 180.006 177.584 0.149 0.000 1.191 358 A CA 2.120 54.251 52.037 0.157 0.000 0.623 358 A CB -0.582 18.603 19.000 0.309 0.000 0.826 358 A HN 0.514 nan 8.150 nan 0.000 0.444 359 K N -0.419 120.013 120.400 0.054 0.000 2.147 359 K HA -0.042 4.372 4.320 0.158 0.000 0.205 359 K C 2.221 178.890 176.600 0.116 0.000 1.049 359 K CA 1.028 57.368 56.287 0.089 0.000 0.936 359 K CB -0.289 32.203 32.500 -0.013 0.000 0.722 359 K HN 0.460 nan 8.250 nan 0.000 0.446 360 A N 1.597 124.475 122.820 0.096 0.000 1.969 360 A HA -0.167 4.247 4.320 0.158 0.000 0.218 360 A C 1.841 179.483 177.584 0.097 0.000 1.169 360 A CA 1.247 53.341 52.037 0.095 0.000 0.635 360 A CB -0.216 18.835 19.000 0.085 0.000 0.810 360 A HN 0.274 nan 8.150 nan 0.000 0.445 361 E N -0.108 120.150 120.200 0.097 0.000 2.072 361 E HA -0.091 4.354 4.350 0.158 0.000 0.190 361 E C 1.941 178.599 176.600 0.098 0.000 0.982 361 E CA 0.971 57.411 56.400 0.066 0.000 0.803 361 E CB -0.264 29.466 29.700 0.049 0.000 0.755 361 E HN 0.599 nan 8.360 nan 0.000 0.453 362 L N 0.784 122.115 121.223 0.179 0.000 2.046 362 L HA -0.167 4.268 4.340 0.158 0.000 0.208 362 L C 2.596 179.706 176.870 0.399 0.000 1.077 362 L CA 1.226 56.257 54.840 0.318 0.000 0.747 362 L CB -0.594 41.696 42.059 0.386 0.000 0.896 362 L HN 0.169 nan 8.230 nan 0.000 0.432 363 T N -1.256 113.475 114.554 0.295 0.000 2.708 363 T HA -0.184 4.261 4.350 0.158 0.000 0.266 363 T C 1.881 176.712 174.700 0.218 0.000 1.037 363 T CA 1.943 64.212 62.100 0.281 0.000 1.146 363 T CB -0.295 68.683 68.868 0.184 0.000 0.865 363 T HN 0.336 nan 8.240 nan 0.000 0.435 364 T N 1.752 116.387 114.554 0.136 0.000 2.788 364 T HA -0.063 4.381 4.350 0.158 0.000 0.268 364 T C 2.149 176.883 174.700 0.057 0.000 1.044 364 T CA 0.746 62.892 62.100 0.077 0.000 1.139 364 T CB -0.476 68.413 68.868 0.034 0.000 0.867 364 T HN 0.135 nan 8.240 nan 0.000 0.454 365 V N 0.627 120.562 119.914 0.036 0.000 2.261 365 V HA -0.099 4.115 4.120 0.158 0.000 0.246 365 V C 1.939 177.915 176.094 -0.196 0.000 1.047 365 V CA 1.663 63.911 62.300 -0.086 0.000 1.015 365 V CB -0.621 31.043 31.823 -0.264 0.000 0.642 365 V HN 0.479 nan 8.190 nan 0.000 0.446 366 F N 0.620 120.688 119.950 0.196 0.000 2.748 366 F HA -0.024 4.592 4.527 0.149 0.000 0.299 366 F C 2.315 178.203 175.800 0.147 0.000 1.154 366 F CA 0.903 59.019 58.000 0.194 0.000 1.446 366 F CB -0.285 38.884 39.000 0.281 0.000 1.112 366 F HN 0.264 nan 8.300 nan 0.000 0.584 367 S N -2.601 113.231 115.700 0.220 0.000 2.535 367 S HA 0.067 4.631 4.470 0.158 0.000 0.214 367 S C 1.339 175.983 174.600 0.073 0.000 0.980 367 S CA 0.553 58.843 58.200 0.150 0.000 0.907 367 S CB -0.193 63.083 63.200 0.127 0.000 0.790 367 S HN 0.177 nan 8.310 nan 0.000 0.510 368 T N 1.722 116.288 114.554 0.021 0.000 3.098 368 T HA 0.266 4.711 4.350 0.158 0.000 0.246 368 T C 1.399 175.998 174.700 -0.169 0.000 0.983 368 T CA 0.354 62.415 62.100 -0.065 0.000 1.094 368 T CB -0.475 68.347 68.868 -0.075 0.000 1.035 368 T HN 0.205 nan 8.240 nan 0.000 0.456 369 L N 1.335 122.405 121.223 -0.254 0.000 2.030 369 L HA -0.212 4.223 4.340 0.158 0.000 0.222 369 L C 1.907 178.497 176.870 -0.467 0.000 1.082 369 L CA 2.140 56.691 54.840 -0.483 0.000 0.785 369 L CB -0.856 40.792 42.059 -0.686 0.000 0.895 369 L HN 0.340 nan 8.230 nan 0.000 0.439 370 Y N -0.928 119.331 120.300 -0.069 0.000 2.516 370 Y HA -0.046 4.593 4.550 0.148 0.000 0.291 370 Y C 2.592 178.460 175.900 -0.053 0.000 1.131 370 Y CA 0.824 58.908 58.100 -0.026 0.000 1.281 370 Y CB -0.381 38.078 38.460 -0.002 0.000 1.013 370 Y HN 0.381 nan 8.280 nan 0.000 0.554 371 Q N -0.132 119.673 119.800 0.008 0.000 2.137 371 Q HA -0.163 4.271 4.340 0.158 0.000 0.198 371 Q C 2.013 177.928 176.000 -0.142 0.000 0.960 371 Q CA 1.152 56.934 55.803 -0.035 0.000 0.847 371 Q CB 0.026 28.737 28.738 -0.045 0.000 0.915 371 Q HN 0.223 nan 8.270 nan 0.000 0.448 372 K N 0.459 120.681 120.400 -0.298 0.000 2.007 372 K HA -0.047 4.368 4.320 0.158 0.000 0.206 372 K C -0.074 176.135 176.600 -0.652 0.000 1.047 372 K CA 1.115 57.051 56.287 -0.585 0.000 0.937 372 K CB 0.152 32.109 32.500 -0.906 0.000 0.718 372 K HN -0.006 nan 8.250 nan 0.000 0.438 373 F N 1.617 121.459 119.950 -0.179 0.000 2.366 373 F HA 0.306 4.928 4.527 0.159 0.000 0.357 373 F C -1.716 174.089 175.800 0.008 0.000 1.107 373 F CA -2.175 55.757 58.000 -0.114 0.000 1.208 373 F CB 1.677 40.542 39.000 -0.224 0.000 1.464 373 F HN 0.065 nan 8.300 nan 0.000 0.501 374 P HA -0.164 nan 4.420 nan 0.000 0.220 374 P C 0.297 177.721 177.300 0.208 0.000 1.148 374 P CA 1.426 64.640 63.100 0.190 0.000 0.803 374 P CB 0.386 32.155 31.700 0.114 0.000 0.782 375 D N -0.190 120.333 120.400 0.206 0.000 2.395 375 D HA 0.065 4.799 4.640 0.158 0.000 0.226 375 D C 0.623 177.029 176.300 0.176 0.000 1.146 375 D CA -0.263 53.835 54.000 0.163 0.000 0.830 375 D CB -0.076 40.797 40.800 0.122 0.000 0.958 375 D HN 0.130 nan 8.370 nan 0.000 0.501 376 L N 1.565 122.930 121.223 0.236 0.000 2.534 376 L HA 0.108 4.542 4.340 0.158 0.000 0.271 376 L C -0.171 176.804 176.870 0.174 0.000 1.178 376 L CA 1.033 55.983 54.840 0.184 0.000 0.907 376 L CB -0.176 41.951 42.059 0.113 0.000 1.164 376 L HN -0.126 nan 8.230 nan 0.000 0.482 377 K N 3.958 124.417 120.400 0.099 0.000 2.502 377 K HA 0.421 4.835 4.320 0.158 0.000 0.257 377 K C -1.108 175.517 176.600 0.040 0.000 0.938 377 K CA -0.967 55.366 56.287 0.077 0.000 0.819 377 K CB 2.482 35.010 32.500 0.045 0.000 1.333 377 K HN 0.325 nan 8.250 nan 0.000 0.434 378 V N 2.059 121.998 119.914 0.041 0.000 2.585 378 V HA 0.006 4.220 4.120 0.158 0.000 0.296 378 V C 1.102 177.193 176.094 -0.005 0.000 1.035 378 V CA 0.470 62.779 62.300 0.016 0.000 1.084 378 V CB 0.949 32.783 31.823 0.017 0.000 0.953 378 V HN 1.036 nan 8.190 nan 0.000 0.483 379 A N 4.791 127.599 122.820 -0.021 0.000 2.178 379 A HA 0.332 4.746 4.320 0.158 0.000 0.211 379 A C 0.738 178.305 177.584 -0.028 0.000 1.157 379 A CA 0.649 52.666 52.037 -0.033 0.000 0.780 379 A CB -0.024 18.945 19.000 -0.051 0.000 0.828 379 A HN 0.973 nan 8.150 nan 0.000 0.476 380 V N -3.716 116.184 119.914 -0.024 0.000 2.769 380 V HA 0.619 4.834 4.120 0.158 0.000 0.312 380 V C -3.161 172.926 176.094 -0.011 0.000 1.058 380 V CA -3.032 59.256 62.300 -0.020 0.000 0.952 380 V CB 1.105 32.913 31.823 -0.026 0.000 1.019 380 V HN 0.038 nan 8.190 nan 0.000 0.445 381 P HA 0.189 nan 4.420 nan 0.000 0.262 381 P C 1.116 178.424 177.300 0.013 0.000 1.182 381 P CA 0.109 63.212 63.100 0.004 0.000 0.761 381 P CB 0.428 32.132 31.700 0.006 0.000 0.795 382 L N 2.240 123.475 121.223 0.020 0.000 2.189 382 L HA -0.177 4.257 4.340 0.158 0.000 0.214 382 L C 2.357 179.276 176.870 0.082 0.000 1.097 382 L CA 1.897 56.762 54.840 0.042 0.000 0.764 382 L CB -1.130 40.955 42.059 0.043 0.000 0.900 382 L HN 0.582 nan 8.230 nan 0.000 0.436 383 G N -0.058 108.781 108.800 0.064 0.000 2.534 383 G HA2 -0.157 3.898 3.960 0.158 0.000 0.217 383 G HA3 -0.157 3.898 3.960 0.158 0.000 0.217 383 G C 1.550 176.501 174.900 0.085 0.000 1.128 383 G CA 0.153 45.301 45.100 0.080 0.000 0.784 383 G HN 0.370 nan 8.290 nan 0.000 0.542 384 K N -0.216 120.217 120.400 0.055 0.000 2.358 384 K HA 0.293 4.708 4.320 0.158 0.000 0.197 384 K C 0.369 176.981 176.600 0.020 0.000 1.025 384 K CA -0.429 55.882 56.287 0.040 0.000 1.104 384 K CB 0.604 33.114 32.500 0.016 0.000 0.855 384 K HN 0.254 nan 8.250 nan 0.000 0.531 385 I N 2.579 123.152 120.570 0.005 0.000 2.845 385 I HA -0.161 4.103 4.170 0.158 0.000 0.296 385 I C 0.493 176.515 176.117 -0.158 0.000 1.216 385 I CA 0.159 61.371 61.300 -0.147 0.000 1.438 385 I CB 0.037 37.836 38.000 -0.336 0.000 1.342 385 I HN 0.094 nan 8.210 nan 0.000 0.577 386 N N 6.534 125.120 118.700 -0.191 0.000 2.602 386 N HA 0.167 5.001 4.740 0.158 0.000 0.238 386 N C -0.944 174.481 175.510 -0.142 0.000 1.084 386 N CA -0.067 52.925 53.050 -0.097 0.000 0.952 386 N CB 0.087 38.539 38.487 -0.059 0.000 1.244 386 N HN 0.228 nan 8.380 nan 0.000 0.512 387 Y N 0.172 120.471 120.300 -0.001 0.000 2.295 387 Y HA 0.211 4.774 4.550 0.021 0.000 0.331 387 Y C 1.639 177.534 175.900 -0.007 0.000 1.311 387 Y CA -0.638 57.459 58.100 -0.005 0.000 1.430 387 Y CB 0.421 38.880 38.460 -0.001 0.000 1.339 387 Y HN 0.319 nan 8.280 nan 0.000 0.552 388 T N -0.394 114.266 114.554 0.176 0.000 2.856 388 T HA 0.241 4.686 4.350 0.158 0.000 0.306 388 T C -2.536 172.207 174.700 0.072 0.000 1.062 388 T CA -1.712 60.439 62.100 0.085 0.000 1.083 388 T CB 0.414 69.316 68.868 0.058 0.000 0.984 388 T HN 0.249 nan 8.240 nan 0.000 0.542 389 P HA 0.030 nan 4.420 nan 0.000 0.265 389 P C 1.071 178.375 177.300 0.006 0.000 1.187 389 P CA -0.427 62.684 63.100 0.018 0.000 0.766 389 P CB 0.273 31.975 31.700 0.003 0.000 0.820 390 L N 2.366 123.587 121.223 -0.005 0.000 2.349 390 L HA -0.156 4.279 4.340 0.158 0.000 0.220 390 L C 1.513 178.361 176.870 -0.037 0.000 1.130 390 L CA 1.943 56.768 54.840 -0.024 0.000 0.791 390 L CB -1.789 40.251 42.059 -0.032 0.000 0.918 390 L HN 0.593 nan 8.230 nan 0.000 0.444 391 N N -1.001 117.676 118.700 -0.038 0.000 2.370 391 N HA -0.001 4.834 4.740 0.158 0.000 0.198 391 N C 0.518 175.986 175.510 -0.070 0.000 1.156 391 N CA -0.231 52.783 53.050 -0.060 0.000 0.839 391 N CB 0.485 38.939 38.487 -0.055 0.000 0.989 391 N HN 0.117 nan 8.380 nan 0.000 0.468 392 R N 0.364 120.836 120.500 -0.046 0.000 2.960 392 R HA 0.315 4.750 4.340 0.158 0.000 0.249 392 R C -0.658 175.628 176.300 -0.023 0.000 1.192 392 R CA -0.823 55.253 56.100 -0.040 0.000 1.035 392 R CB 0.020 30.306 30.300 -0.023 0.000 1.234 392 R HN 0.054 nan 8.270 nan 0.000 0.493 393 D N 0.658 121.050 120.400 -0.013 0.000 2.449 393 D HA -0.024 4.711 4.640 0.158 0.000 0.236 393 D C -0.041 176.274 176.300 0.025 0.000 1.149 393 D CA 0.106 54.112 54.000 0.009 0.000 0.878 393 D CB 1.041 41.846 40.800 0.007 0.000 1.198 393 D HN 0.067 nan 8.370 nan 0.000 0.446 394 V N 1.336 121.276 119.914 0.043 0.000 2.763 394 V HA 0.470 4.684 4.120 0.158 0.000 0.306 394 V C 0.599 176.730 176.094 0.062 0.000 1.059 394 V CA 1.078 63.414 62.300 0.059 0.000 1.138 394 V CB 0.477 32.350 31.823 0.083 0.000 0.940 394 V HN 0.712 nan 8.190 nan 0.000 0.489 395 G N 5.475 114.338 108.800 0.106 0.000 2.349 395 G HA2 0.464 4.518 3.960 0.158 0.000 0.294 395 G HA3 0.464 4.518 3.960 0.158 0.000 0.294 395 G C -1.736 173.232 174.900 0.112 0.000 1.380 395 G CA -0.707 44.441 45.100 0.079 0.000 0.811 395 G HN 0.792 nan 8.290 nan 0.000 0.519 396 I N 0.802 121.379 120.570 0.013 0.000 2.499 396 I HA 0.261 4.526 4.170 0.158 0.000 0.288 396 I C 0.953 177.039 176.117 -0.051 0.000 1.048 396 I CA -0.875 60.379 61.300 -0.077 0.000 1.062 396 I CB 2.291 40.189 38.000 -0.171 0.000 1.238 396 I HN 0.290 nan 8.210 nan 0.000 0.426 397 V N 3.648 123.531 119.914 -0.052 0.000 2.323 397 V HA -0.121 4.094 4.120 0.158 0.000 0.244 397 V C 0.236 176.307 176.094 -0.039 0.000 1.041 397 V CA 1.568 63.848 62.300 -0.033 0.000 1.025 397 V CB -0.672 31.138 31.823 -0.022 0.000 0.656 397 V HN 0.972 nan 8.190 nan 0.000 0.451 398 D N -1.629 118.737 120.400 -0.057 0.000 2.661 398 D HA 0.543 5.278 4.640 0.158 0.000 0.228 398 D C -1.192 175.068 176.300 -0.066 0.000 1.183 398 D CA -0.581 53.391 54.000 -0.046 0.000 0.844 398 D CB 2.255 43.035 40.800 -0.035 0.000 1.555 398 D HN -0.017 nan 8.370 nan 0.000 0.453 399 L N 1.069 122.266 121.223 -0.044 0.000 2.573 399 L HA 0.481 4.915 4.340 0.158 0.000 0.260 399 L C -2.939 173.915 176.870 -0.027 0.000 0.997 399 L CA -1.493 53.318 54.840 -0.048 0.000 0.890 399 L CB 1.896 43.932 42.059 -0.038 0.000 1.179 399 L HN 0.284 nan 8.230 nan 0.000 0.439 400 P HA 0.334 nan 4.420 nan 0.000 0.271 400 P C -1.160 176.125 177.300 -0.026 0.000 1.220 400 P CA -0.010 63.072 63.100 -0.029 0.000 0.768 400 P CB 1.076 32.754 31.700 -0.036 0.000 0.848 401 V N 2.017 121.917 119.914 -0.024 0.000 3.114 401 V HA 0.776 4.991 4.120 0.158 0.000 0.308 401 V C -0.583 175.474 176.094 -0.061 0.000 1.168 401 V CA -1.156 61.133 62.300 -0.018 0.000 1.015 401 V CB 2.011 33.840 31.823 0.011 0.000 1.050 401 V HN 0.450 nan 8.190 nan 0.000 0.433 402 I N 0.583 121.095 120.570 -0.096 0.000 3.002 402 I HA 1.020 5.285 4.170 0.158 0.000 0.310 402 I C -0.680 175.308 176.117 -0.214 0.000 1.087 402 I CA -0.911 60.210 61.300 -0.298 0.000 1.017 402 I CB 2.271 40.115 38.000 -0.261 0.000 1.226 402 I HN 0.915 nan 8.210 nan 0.000 0.443 403 F N 0.000 119.814 119.950 -0.227 0.000 2.286 403 F HA 0.000 4.618 4.527 0.152 0.000 0.279 403 F CA 0.000 57.864 58.000 -0.227 0.000 1.383 403 F CB 0.000 38.648 39.000 -0.586 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574