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 3m6i_1_B DATA FIRST_RESID 5 DATA SEQUENCE ASKTNIGVFT NPQHDLWISE ASPSLESVQK GEELKEGEVT VAVRSTGICG DATA SEQUENCE SDVHFWKHGC IGPMIVECDH VLGHESAGEV IAVHPSVKSI KVGDRVAIEP DATA SEQUENCE QVICNACEPC LTGRYNGCER VDFLSTPPVP GLLRRYVNHP AVWCHKIGNM DATA SEQUENCE SYENGAMLEP LSVALAGLQR AGVRLGDPVL ICGAGPIGLI TMLCAKAAGA DATA SEQUENCE CPLVITDIDE GRLKFAKEIC PEVVTHKVER LSAEESAKKI VESFGGIEPA DATA SEQUENCE VALECTGVES SIAAAIWAVK FGGKVFVIGV GKNEIQIPFM RASVREVDLQ DATA SEQUENCE FQYRYCNTWP RAIRLVENGL VDLTRLVTHR FPLEDALKAF ETASDPKTGA DATA SEQUENCE IKVQIQSL 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 0.000 177.597 177.584 0.022 0.000 1.274 5 A CA 0.000 52.055 52.037 0.030 0.000 0.836 5 A CB 0.000 19.009 19.000 0.015 0.000 0.831 6 S N -0.446 115.291 115.700 0.061 0.000 3.385 6 S HA 0.535 5.012 4.470 0.012 0.000 0.176 6 S C 0.487 175.138 174.600 0.084 0.000 0.851 6 S CA 0.309 58.542 58.200 0.055 0.000 1.039 6 S CB -0.040 63.188 63.200 0.048 0.000 1.241 6 S HN 0.213 nan 8.310 nan 0.000 0.859 7 K N 2.554 123.020 120.400 0.110 0.000 2.336 7 K HA 0.367 4.694 4.320 0.012 0.000 0.262 7 K C -0.464 176.240 176.600 0.174 0.000 0.992 7 K CA 0.434 56.786 56.287 0.109 0.000 0.927 7 K CB 0.098 32.645 32.500 0.077 0.000 0.956 7 K HN 0.509 nan 8.250 nan 0.000 0.495 8 T N 2.977 117.609 114.554 0.129 0.000 2.928 8 T HA -0.029 4.328 4.350 0.012 0.000 0.305 8 T C 0.194 175.021 174.700 0.212 0.000 1.035 8 T CA -0.181 62.008 62.100 0.148 0.000 1.145 8 T CB 0.115 69.038 68.868 0.092 0.000 0.963 8 T HN 0.464 nan 8.240 nan 0.000 0.545 9 N N 2.634 121.511 118.700 0.294 0.000 2.492 9 N HA 0.284 5.031 4.740 0.012 0.000 0.262 9 N C -0.312 175.287 175.510 0.148 0.000 1.202 9 N CA -0.278 52.953 53.050 0.302 0.000 0.926 9 N CB 0.012 38.736 38.487 0.395 0.000 1.078 9 N HN 0.681 nan 8.380 nan 0.000 0.454 10 I N -0.998 119.619 120.570 0.078 0.000 3.191 10 I HA 0.918 5.095 4.170 0.012 0.000 0.313 10 I C 0.101 176.221 176.117 0.005 0.000 1.193 10 I CA -0.986 60.356 61.300 0.070 0.000 0.968 10 I CB 2.091 40.123 38.000 0.053 0.000 1.262 10 I HN 0.434 nan 8.210 nan 0.000 0.456 11 G N 1.018 109.821 108.800 0.005 0.000 2.727 11 G HA2 0.660 4.627 3.960 0.012 0.000 0.289 11 G HA3 0.660 4.627 3.960 0.012 0.000 0.289 11 G C -1.914 172.783 174.900 -0.338 0.000 1.418 11 G CA -0.771 44.183 45.100 -0.244 0.000 0.818 11 G HN 0.561 nan 8.290 nan 0.000 0.486 12 V N 0.466 120.009 119.914 -0.619 0.000 2.444 12 V HA 0.601 4.728 4.120 0.012 0.000 0.294 12 V C -1.212 174.370 176.094 -0.853 0.000 1.022 12 V CA -0.483 61.495 62.300 -0.537 0.000 0.850 12 V CB 0.896 32.531 31.823 -0.314 0.000 0.992 12 V HN 0.523 nan 8.190 nan 0.000 0.426 13 F N 2.241 121.697 119.950 -0.825 0.000 2.522 13 F HA 0.769 5.303 4.527 0.013 0.000 0.324 13 F C 0.604 175.831 175.800 -0.954 0.000 1.077 13 F CA -0.277 57.074 58.000 -1.081 0.000 0.944 13 F CB 2.452 40.323 39.000 -1.881 0.000 1.175 13 F HN 0.477 nan 8.300 nan 0.000 0.468 14 T N 0.884 115.269 114.554 -0.282 0.000 2.633 14 T HA 0.750 5.107 4.350 0.012 0.000 0.262 14 T C -1.514 173.377 174.700 0.319 0.000 0.920 14 T CA -0.522 61.627 62.100 0.081 0.000 1.062 14 T CB 1.250 70.206 68.868 0.147 0.000 1.390 14 T HN 0.863 nan 8.240 nan 0.000 0.549 15 N N -1.298 117.598 118.700 0.327 0.000 3.836 15 N HA 0.318 5.065 4.740 0.012 0.000 0.229 15 N C -2.925 172.629 175.510 0.074 0.000 1.375 15 N CA -0.948 52.243 53.050 0.235 0.000 0.838 15 N CB 0.359 39.021 38.487 0.291 0.000 1.447 15 N HN 0.219 nan 8.380 nan 0.000 0.458 16 P HA 0.039 nan 4.420 nan 0.000 0.233 16 P C 0.601 177.703 177.300 -0.331 0.000 1.167 16 P CA 0.942 63.935 63.100 -0.178 0.000 0.770 16 P CB 0.258 31.889 31.700 -0.114 0.000 0.837 17 Q N -0.927 118.772 119.800 -0.168 0.000 2.084 17 Q HA -0.116 4.231 4.340 0.012 0.000 0.202 17 Q C 0.013 175.901 176.000 -0.187 0.000 0.978 17 Q CA 1.257 56.978 55.803 -0.136 0.000 0.844 17 Q CB -0.694 28.041 28.738 -0.006 0.000 0.898 17 Q HN 0.429 nan 8.270 nan 0.000 0.426 18 H N -1.357 117.753 119.070 0.066 0.000 3.203 18 H HA -0.061 4.503 4.556 0.012 0.000 0.255 18 H C -1.416 173.976 175.328 0.107 0.000 1.281 18 H CA 0.078 56.127 56.048 0.002 0.000 1.211 18 H CB -1.348 28.300 29.762 -0.190 0.000 1.230 18 H HN 0.192 nan 8.280 nan 0.000 0.373 19 D N 0.612 121.264 120.400 0.420 0.000 2.442 19 D HA 0.721 5.368 4.640 0.012 0.000 0.254 19 D C -0.136 176.581 176.300 0.695 0.000 1.069 19 D CA -0.754 53.568 54.000 0.537 0.000 1.017 19 D CB 2.352 43.365 40.800 0.354 0.000 1.172 19 D HN 0.025 nan 8.370 nan 0.000 0.561 20 L N 0.596 122.187 121.223 0.612 0.000 2.676 20 L HA 0.453 4.801 4.340 0.012 0.000 0.262 20 L C -2.169 174.905 176.870 0.340 0.000 0.932 20 L CA -0.332 54.626 54.840 0.197 0.000 0.932 20 L CB 1.299 43.063 42.059 -0.493 0.000 1.355 20 L HN 0.700 nan 8.230 nan 0.000 0.421 21 W N 5.340 126.618 121.300 -0.037 0.000 3.296 21 W HA 0.739 5.407 4.660 0.013 0.000 0.314 21 W C -1.064 175.506 176.519 0.085 0.000 1.238 21 W CA -1.371 55.986 57.345 0.020 0.000 1.193 21 W CB 0.442 29.929 29.460 0.044 0.000 1.383 21 W HN 0.619 nan 8.180 nan 0.000 0.545 22 I N 1.873 122.552 120.570 0.183 0.000 2.836 22 I HA 0.703 4.880 4.170 0.012 0.000 0.285 22 I C 0.302 176.588 176.117 0.282 0.000 1.174 22 I CA 0.125 61.506 61.300 0.135 0.000 1.405 22 I CB 1.107 39.170 38.000 0.104 0.000 1.385 22 I HN 0.666 nan 8.210 nan 0.000 0.594 23 S N 1.802 117.652 115.700 0.250 0.000 2.683 23 S HA 0.180 4.657 4.470 0.012 0.000 0.264 23 S C -1.715 173.041 174.600 0.260 0.000 1.066 23 S CA -0.876 57.498 58.200 0.291 0.000 0.846 23 S CB 1.156 64.549 63.200 0.322 0.000 1.114 23 S HN 0.841 nan 8.310 nan 0.000 0.476 24 E N 1.335 121.657 120.200 0.204 0.000 2.266 24 E HA 0.761 5.118 4.350 0.012 0.000 0.277 24 E C -0.252 176.488 176.600 0.233 0.000 1.018 24 E CA -0.787 55.719 56.400 0.177 0.000 0.840 24 E CB 1.577 31.345 29.700 0.113 0.000 1.082 24 E HN 0.909 nan 8.360 nan 0.000 0.395 25 A N 1.839 124.796 122.820 0.227 0.000 2.610 25 A HA 0.478 4.806 4.320 0.012 0.000 0.291 25 A C -0.596 177.085 177.584 0.161 0.000 1.086 25 A CA -0.795 51.401 52.037 0.265 0.000 0.677 25 A CB 1.572 20.816 19.000 0.407 0.000 1.278 25 A HN 0.461 nan 8.150 nan 0.000 0.414 26 S N 1.941 117.727 115.700 0.142 0.000 2.562 26 S HA 0.459 4.937 4.470 0.012 0.000 0.281 26 S C -2.099 172.552 174.600 0.084 0.000 1.333 26 S CA -0.325 57.934 58.200 0.097 0.000 1.052 26 S CB 0.215 63.466 63.200 0.086 0.000 0.884 26 S HN 0.518 nan 8.310 nan 0.000 0.506 27 P HA 0.243 nan 4.420 nan 0.000 0.277 27 P C -0.511 176.814 177.300 0.042 0.000 1.276 27 P CA -0.549 62.581 63.100 0.049 0.000 0.788 27 P CB 0.468 32.183 31.700 0.024 0.000 1.114 28 S N -0.243 115.461 115.700 0.007 0.000 2.586 28 S HA 0.129 4.607 4.470 0.012 0.000 0.274 28 S C 1.211 175.769 174.600 -0.071 0.000 1.281 28 S CA -0.445 57.752 58.200 -0.006 0.000 1.035 28 S CB -0.080 63.117 63.200 -0.004 0.000 0.962 28 S HN 0.371 nan 8.310 nan 0.000 0.512 29 L N 3.797 124.980 121.223 -0.067 0.000 2.079 29 L HA -0.057 4.290 4.340 0.012 0.000 0.210 29 L C 2.144 178.944 176.870 -0.117 0.000 1.081 29 L CA 1.985 56.743 54.840 -0.137 0.000 0.752 29 L CB -0.518 41.511 42.059 -0.050 0.000 0.896 29 L HN 0.876 nan 8.230 nan 0.000 0.433 30 E N -1.750 118.413 120.200 -0.061 0.000 2.107 30 E HA -0.182 4.176 4.350 0.012 0.000 0.191 30 E C 2.118 178.688 176.600 -0.049 0.000 0.982 30 E CA 0.942 57.314 56.400 -0.046 0.000 0.809 30 E CB -0.051 29.636 29.700 -0.022 0.000 0.756 30 E HN 0.441 nan 8.360 nan 0.000 0.459 31 S N -0.921 114.750 115.700 -0.048 0.000 2.561 31 S HA -0.003 4.474 4.470 0.012 0.000 0.225 31 S C 1.548 176.111 174.600 -0.062 0.000 0.977 31 S CA 0.234 58.411 58.200 -0.039 0.000 0.926 31 S CB 0.237 63.426 63.200 -0.018 0.000 0.769 31 S HN 0.129 nan 8.310 nan 0.000 0.533 32 V N 1.244 121.088 119.914 -0.118 0.000 2.446 32 V HA -0.024 4.104 4.120 0.012 0.000 0.244 32 V C 2.340 178.364 176.094 -0.116 0.000 1.039 32 V CA 1.248 63.452 62.300 -0.161 0.000 1.045 32 V CB -0.439 31.168 31.823 -0.360 0.000 0.681 32 V HN 0.473 nan 8.190 nan 0.000 0.459 33 Q N 0.370 120.106 119.800 -0.106 0.000 2.369 33 Q HA -0.149 4.198 4.340 0.012 0.000 0.206 33 Q C 2.148 178.121 176.000 -0.045 0.000 0.963 33 Q CA 1.109 56.869 55.803 -0.072 0.000 0.894 33 Q CB -0.001 28.699 28.738 -0.063 0.000 0.965 33 Q HN 0.725 nan 8.270 nan 0.000 0.475 34 K N -1.211 119.166 120.400 -0.038 0.000 2.190 34 K HA 0.136 4.463 4.320 0.012 0.000 0.202 34 K C 1.052 177.642 176.600 -0.016 0.000 1.045 34 K CA 1.100 57.373 56.287 -0.023 0.000 0.976 34 K CB 0.241 32.731 32.500 -0.017 0.000 0.849 34 K HN 0.083 nan 8.250 nan 0.000 0.468 35 G N 2.252 111.045 108.800 -0.011 0.000 2.203 35 G HA2 -0.160 3.807 3.960 0.012 0.000 0.231 35 G HA3 -0.160 3.807 3.960 0.012 0.000 0.231 35 G C 0.107 175.026 174.900 0.032 0.000 1.058 35 G CA 0.094 45.201 45.100 0.012 0.000 0.781 35 G HN 0.338 nan 8.290 nan 0.000 0.496 36 E N -0.223 119.988 120.200 0.018 0.000 2.476 36 E HA 0.080 4.438 4.350 0.012 0.000 0.191 36 E C 1.297 177.913 176.600 0.026 0.000 1.064 36 E CA 0.238 56.652 56.400 0.024 0.000 0.866 36 E CB 0.286 29.993 29.700 0.012 0.000 0.952 36 E HN 0.790 nan 8.360 nan 0.000 0.492 37 E N 0.143 120.360 120.200 0.028 0.000 2.810 37 E HA 0.182 4.539 4.350 0.012 0.000 0.214 37 E C -0.269 176.343 176.600 0.021 0.000 0.980 37 E CA -0.057 56.356 56.400 0.021 0.000 1.159 37 E CB 0.827 30.537 29.700 0.016 0.000 1.047 37 E HN 0.049 nan 8.360 nan 0.000 0.484 38 L N 2.072 123.322 121.223 0.044 0.000 2.272 38 L HA 0.288 4.635 4.340 0.012 0.000 0.284 38 L C 0.391 177.187 176.870 -0.123 0.000 1.045 38 L CA -0.358 54.499 54.840 0.027 0.000 0.842 38 L CB 0.613 42.759 42.059 0.144 0.000 1.224 38 L HN -0.157 nan 8.230 nan 0.000 0.430 39 K N 1.277 121.570 120.400 -0.177 0.000 2.916 39 K HA 0.083 4.411 4.320 0.012 0.000 0.320 39 K C 0.167 176.465 176.600 -0.504 0.000 1.032 39 K CA -0.278 55.853 56.287 -0.259 0.000 1.074 39 K CB 0.203 32.626 32.500 -0.130 0.000 1.192 39 K HN 0.220 nan 8.250 nan 0.000 0.468 40 E N 0.271 120.283 120.200 -0.312 0.000 2.265 40 E HA 0.215 4.572 4.350 0.012 0.000 0.272 40 E C 0.101 176.581 176.600 -0.201 0.000 1.067 40 E CA 0.923 57.159 56.400 -0.273 0.000 0.900 40 E CB -0.031 29.591 29.700 -0.131 0.000 1.017 40 E HN 0.596 nan 8.360 nan 0.000 0.431 41 G N 3.854 112.553 108.800 -0.167 0.000 2.225 41 G HA2 -0.303 3.664 3.960 0.012 0.000 0.267 41 G HA3 -0.303 3.664 3.960 0.012 0.000 0.267 41 G C 0.034 174.885 174.900 -0.082 0.000 1.024 41 G CA 0.467 45.522 45.100 -0.076 0.000 0.784 41 G HN 0.524 nan 8.290 nan 0.000 0.507 42 E N -0.925 119.218 120.200 -0.095 0.000 2.314 42 E HA 0.621 4.979 4.350 0.012 0.000 0.262 42 E C 0.602 177.215 176.600 0.021 0.000 1.093 42 E CA -0.082 56.289 56.400 -0.047 0.000 0.908 42 E CB 2.114 31.778 29.700 -0.060 0.000 1.091 42 E HN 0.727 nan 8.360 nan 0.000 0.425 43 V N -1.831 118.103 119.914 0.033 0.000 3.160 43 V HA 0.602 4.730 4.120 0.012 0.000 0.310 43 V C -0.396 175.735 176.094 0.062 0.000 1.181 43 V CA -0.849 61.481 62.300 0.051 0.000 1.047 43 V CB 1.970 33.816 31.823 0.039 0.000 1.068 43 V HN 0.551 nan 8.190 nan 0.000 0.441 44 T N 1.584 116.173 114.554 0.059 0.000 2.770 44 T HA 0.659 5.016 4.350 0.012 0.000 0.283 44 T C -0.624 174.124 174.700 0.079 0.000 0.988 44 T CA -0.264 61.877 62.100 0.068 0.000 0.957 44 T CB 1.280 70.177 68.868 0.048 0.000 0.930 44 T HN 0.714 nan 8.240 nan 0.000 0.443 45 V N 3.116 123.079 119.914 0.082 0.000 2.384 45 V HA 0.618 4.745 4.120 0.012 0.000 0.287 45 V C 0.439 176.571 176.094 0.063 0.000 1.020 45 V CA -1.165 61.169 62.300 0.058 0.000 0.850 45 V CB 1.327 33.161 31.823 0.018 0.000 0.987 45 V HN 1.055 nan 8.190 nan 0.000 0.436 46 A N 5.409 128.266 122.820 0.062 0.000 2.438 46 A HA 0.477 4.804 4.320 0.012 0.000 0.280 46 A C 0.073 177.558 177.584 -0.165 0.000 1.160 46 A CA -0.153 51.858 52.037 -0.042 0.000 0.821 46 A CB -0.077 18.918 19.000 -0.009 0.000 1.101 46 A HN 0.719 nan 8.150 nan 0.000 0.515 47 V N 5.309 125.094 119.914 -0.215 0.000 2.485 47 V HA 0.043 4.170 4.120 0.012 0.000 0.287 47 V C 1.298 177.214 176.094 -0.296 0.000 1.022 47 V CA 0.156 62.322 62.300 -0.224 0.000 1.067 47 V CB 0.380 32.083 31.823 -0.200 0.000 0.967 47 V HN 0.971 nan 8.190 nan 0.000 0.479 48 R N 2.139 122.411 120.500 -0.381 0.000 2.175 48 R HA 0.275 4.622 4.340 0.012 0.000 0.202 48 R C 0.502 176.624 176.300 -0.297 0.000 1.018 48 R CA 0.304 56.094 56.100 -0.516 0.000 1.029 48 R CB 0.662 30.180 30.300 -1.303 0.000 0.959 48 R HN 0.597 nan 8.270 nan 0.000 0.480 49 S N 0.010 115.598 115.700 -0.187 0.000 2.562 49 S HA 0.405 4.882 4.470 0.012 0.000 0.274 49 S C -1.401 173.158 174.600 -0.068 0.000 1.160 49 S CA -0.391 57.760 58.200 -0.081 0.000 0.933 49 S CB 1.866 65.072 63.200 0.010 0.000 1.100 49 S HN 0.053 nan 8.310 nan 0.000 0.468 50 T N 2.764 117.272 114.554 -0.078 0.000 2.879 50 T HA 0.603 4.960 4.350 0.012 0.000 0.290 50 T C 0.299 174.935 174.700 -0.107 0.000 0.993 50 T CA -0.632 61.411 62.100 -0.095 0.000 0.975 50 T CB 1.570 70.366 68.868 -0.120 0.000 0.981 50 T HN 0.717 nan 8.240 nan 0.000 0.439 51 G N 2.026 110.759 108.800 -0.112 0.000 2.444 51 G HA2 0.614 4.582 3.960 0.012 0.000 0.268 51 G HA3 0.614 4.582 3.960 0.012 0.000 0.268 51 G C -0.322 174.462 174.900 -0.193 0.000 1.203 51 G CA -0.573 44.452 45.100 -0.124 0.000 0.835 51 G HN 0.758 nan 8.290 nan 0.000 0.543 52 I N 0.211 120.651 120.570 -0.216 0.000 2.440 52 I HA 0.260 4.438 4.170 0.012 0.000 0.294 52 I C 0.143 176.172 176.117 -0.147 0.000 0.995 52 I CA -0.330 60.801 61.300 -0.282 0.000 1.306 52 I CB 1.489 39.194 38.000 -0.493 0.000 1.407 52 I HN 0.386 nan 8.210 nan 0.000 0.501 53 C N 4.563 123.823 119.300 -0.067 0.000 2.493 53 C HA 0.549 5.016 4.460 0.012 0.000 0.326 53 C C 1.734 176.808 174.990 0.140 0.000 1.200 53 C CA -0.234 58.810 59.018 0.044 0.000 1.739 53 C CB 0.881 28.683 27.740 0.104 0.000 2.300 53 C HN 1.029 nan 8.230 nan 0.000 0.500 54 G N 2.139 111.035 108.800 0.161 0.000 2.513 54 G HA2 -0.300 3.667 3.960 0.012 0.000 0.219 54 G HA3 -0.300 3.667 3.960 0.012 0.000 0.219 54 G C 1.862 176.949 174.900 0.312 0.000 1.160 54 G CA 1.691 46.931 45.100 0.234 0.000 0.767 54 G HN 1.110 nan 8.290 nan 0.000 0.571 55 S N 0.902 116.743 115.700 0.235 0.000 2.378 55 S HA -0.267 4.210 4.470 0.012 0.000 0.229 55 S C 1.990 176.696 174.600 0.178 0.000 1.052 55 S CA 2.336 60.636 58.200 0.167 0.000 1.084 55 S CB -0.624 62.603 63.200 0.047 0.000 0.950 55 S HN 0.480 nan 8.310 nan 0.000 0.440 56 D N 0.339 120.877 120.400 0.230 0.000 2.178 56 D HA -0.042 4.606 4.640 0.012 0.000 0.201 56 D C 2.155 178.755 176.300 0.500 0.000 0.980 56 D CA 1.315 55.505 54.000 0.316 0.000 0.842 56 D CB -0.322 40.688 40.800 0.350 0.000 0.948 56 D HN 0.409 nan 8.370 nan 0.000 0.472 57 V N 0.454 120.670 119.914 0.503 0.000 2.379 57 V HA -0.198 3.929 4.120 0.012 0.000 0.245 57 V C 2.194 178.614 176.094 0.544 0.000 1.044 57 V CA 1.435 64.083 62.300 0.581 0.000 1.036 57 V CB -0.536 31.552 31.823 0.442 0.000 0.664 57 V HN 0.157 nan 8.190 nan 0.000 0.453 58 H N -0.683 118.653 119.070 0.444 0.000 2.352 58 H HA -0.125 4.439 4.556 0.013 0.000 0.299 58 H C 1.895 177.554 175.328 0.551 0.000 1.097 58 H CA 2.036 58.366 56.048 0.471 0.000 1.311 58 H CB -0.224 29.803 29.762 0.442 0.000 1.377 58 H HN 0.419 nan 8.280 nan 0.000 0.504 59 F N -1.735 118.471 119.950 0.426 0.000 2.722 59 F HA -0.157 4.377 4.527 0.012 0.000 0.298 59 F C 1.376 177.408 175.800 0.388 0.000 1.175 59 F CA -0.053 58.158 58.000 0.352 0.000 1.462 59 F CB 0.190 39.376 39.000 0.309 0.000 1.111 59 F HN 0.373 nan 8.300 nan 0.000 0.592 60 W N -0.152 121.343 121.300 0.325 0.000 3.097 60 W HA 0.152 4.819 4.660 0.012 0.000 0.245 60 W C 1.660 178.294 176.519 0.193 0.000 1.120 60 W CA 0.045 57.516 57.345 0.210 0.000 1.468 60 W CB -0.057 29.456 29.460 0.088 0.000 0.851 60 W HN -0.416 nan 8.180 nan 0.000 0.692 61 K N -0.494 119.894 120.400 -0.019 0.000 2.314 61 K HA 0.095 4.423 4.320 0.012 0.000 0.198 61 K C 1.032 177.142 176.600 -0.817 0.000 1.045 61 K CA 1.036 56.988 56.287 -0.559 0.000 0.988 61 K CB 0.184 32.349 32.500 -0.558 0.000 0.783 61 K HN 0.289 nan 8.250 nan 0.000 0.484 62 H N -2.014 117.073 119.070 0.029 0.000 2.286 62 H HA 0.208 4.771 4.556 0.012 0.000 0.163 62 H C 0.990 176.498 175.328 0.299 0.000 1.015 62 H CA 1.059 57.184 56.048 0.128 0.000 1.107 62 H CB 1.238 31.034 29.762 0.057 0.000 1.050 62 H HN 0.252 nan 8.280 nan 0.000 0.360 63 G N 0.443 109.402 108.800 0.265 0.000 3.268 63 G HA2 0.020 3.987 3.960 0.012 0.000 0.220 63 G HA3 0.020 3.987 3.960 0.012 0.000 0.220 63 G C 0.270 174.980 174.900 -0.316 0.000 0.942 63 G CA 0.168 45.247 45.100 -0.034 0.000 0.918 63 G HN 0.814 nan 8.290 nan 0.000 0.658 64 C N -2.858 116.276 119.300 -0.278 0.000 3.314 64 C HA 0.737 5.205 4.460 0.012 0.000 0.321 64 C C 0.053 175.070 174.990 0.045 0.000 1.711 64 C CA 0.104 58.920 59.018 -0.337 0.000 1.095 64 C CB 0.150 27.786 27.740 -0.172 0.000 1.948 64 C HN 0.308 nan 8.230 nan 0.000 0.394 65 I N 0.017 120.618 120.570 0.051 0.000 4.420 65 I HA 0.427 4.605 4.170 0.012 0.000 0.292 65 I C 1.352 177.459 176.117 -0.017 0.000 1.153 65 I CA 1.698 63.012 61.300 0.024 0.000 1.315 65 I CB 0.199 38.225 38.000 0.044 0.000 1.616 65 I HN 1.182 nan 8.210 nan 0.000 0.450 66 G N 1.341 110.129 108.800 -0.020 0.000 3.226 66 G HA2 0.252 4.220 3.960 0.012 0.000 0.175 66 G HA3 0.252 4.220 3.960 0.012 0.000 0.175 66 G C -1.774 173.096 174.900 -0.051 0.000 1.509 66 G CA 0.480 45.550 45.100 -0.050 0.000 1.046 66 G HN 0.007 nan 8.290 nan 0.000 0.768 67 P HA -0.045 nan 4.420 nan 0.000 0.214 67 P C 0.800 178.080 177.300 -0.034 0.000 1.163 67 P CA 1.006 64.073 63.100 -0.054 0.000 0.889 67 P CB -0.203 31.454 31.700 -0.073 0.000 0.790 68 M N 0.381 119.981 119.600 -0.001 0.000 2.307 68 M HA 0.126 4.613 4.480 0.012 0.000 0.346 68 M C 0.200 176.451 176.300 -0.081 0.000 1.552 68 M CA 1.024 56.340 55.300 0.026 0.000 1.116 68 M CB -0.145 32.553 32.600 0.163 0.000 1.889 68 M HN -0.161 nan 8.290 nan 0.000 0.460 69 I N 3.191 123.690 120.570 -0.119 0.000 2.647 69 I HA 0.389 4.566 4.170 0.012 0.000 0.295 69 I C -0.258 175.730 176.117 -0.215 0.000 1.078 69 I CA -1.044 60.142 61.300 -0.190 0.000 1.048 69 I CB 2.102 40.036 38.000 -0.111 0.000 1.239 69 I HN 0.338 nan 8.210 nan 0.000 0.421 70 V N 4.291 124.044 119.914 -0.268 0.000 2.673 70 V HA 0.091 4.218 4.120 0.012 0.000 0.303 70 V C 0.556 176.578 176.094 -0.119 0.000 1.046 70 V CA -0.073 62.105 62.300 -0.203 0.000 1.126 70 V CB 0.415 32.142 31.823 -0.160 0.000 0.934 70 V HN 0.823 nan 8.190 nan 0.000 0.487 71 E N 4.047 124.190 120.200 -0.095 0.000 3.386 71 E HA 0.433 4.790 4.350 0.012 0.000 0.236 71 E C -0.000 176.603 176.600 0.005 0.000 1.227 71 E CA 0.025 56.400 56.400 -0.042 0.000 0.970 71 E CB 0.748 30.427 29.700 -0.035 0.000 1.343 71 E HN 1.122 nan 8.360 nan 0.000 0.397 72 C N -0.077 119.247 119.300 0.041 0.000 0.168 72 C HA -0.259 4.208 4.460 0.012 0.000 0.017 72 C C 0.710 175.828 174.990 0.213 0.000 0.171 72 C CA 0.162 59.252 59.018 0.119 0.000 0.499 72 C CB -1.568 26.230 27.740 0.097 0.000 3.212 72 C HN 0.678 nan 8.230 nan 0.000 1.118 73 D N 2.282 122.824 120.400 0.238 0.000 2.422 73 D HA 0.397 5.045 4.640 0.012 0.000 0.283 73 D C -0.171 176.377 176.300 0.413 0.000 1.428 73 D CA 1.240 55.431 54.000 0.319 0.000 1.117 73 D CB -0.471 40.462 40.800 0.221 0.000 1.120 73 D HN 0.716 nan 8.370 nan 0.000 0.543 74 H N 1.944 121.182 119.070 0.279 0.000 2.744 74 H HA 0.381 4.944 4.556 0.012 0.000 0.339 74 H C -1.018 174.269 175.328 -0.068 0.000 1.004 74 H CA -0.881 55.256 56.048 0.148 0.000 1.257 74 H CB 0.705 30.546 29.762 0.131 0.000 1.552 74 H HN -0.035 nan 8.280 nan 0.000 0.522 75 V N 6.904 126.452 119.914 -0.609 0.000 2.521 75 V HA 0.076 4.203 4.120 0.012 0.000 0.286 75 V C 0.782 176.393 176.094 -0.805 0.000 1.034 75 V CA -0.018 61.788 62.300 -0.824 0.000 1.045 75 V CB 0.113 31.540 31.823 -0.661 0.000 0.974 75 V HN 0.634 nan 8.190 nan 0.000 0.480 76 L N 3.481 124.396 121.223 -0.514 0.000 2.569 76 L HA 0.873 5.220 4.340 0.012 0.000 0.247 76 L C 0.798 177.588 176.870 -0.133 0.000 1.135 76 L CA -0.051 54.640 54.840 -0.248 0.000 0.812 76 L CB 0.865 42.879 42.059 -0.076 0.000 1.431 76 L HN 0.913 nan 8.230 nan 0.000 0.499 77 G N 0.268 109.081 108.800 0.022 0.000 3.190 77 G HA2 -0.099 3.868 3.960 0.012 0.000 0.686 77 G HA3 -0.099 3.868 3.960 0.012 0.000 0.686 77 G C -0.464 174.462 174.900 0.043 0.000 1.033 77 G CA -0.068 45.032 45.100 -0.000 0.000 0.797 77 G HN 1.077 nan 8.290 nan 0.000 0.567 78 H N 0.071 119.113 119.070 -0.047 0.000 3.297 78 H HA 0.285 4.848 4.556 0.012 0.000 0.254 78 H C -0.086 175.251 175.328 0.014 0.000 1.192 78 H CA 0.255 56.264 56.048 -0.065 0.000 1.058 78 H CB 0.600 30.338 29.762 -0.040 0.000 1.777 78 H HN 0.545 nan 8.280 nan 0.000 0.696 79 E N 1.821 121.882 120.200 -0.230 0.000 2.376 79 E HA 0.481 4.838 4.350 0.012 0.000 0.236 79 E C -0.831 175.739 176.600 -0.050 0.000 0.962 79 E CA -0.360 55.976 56.400 -0.107 0.000 0.768 79 E CB 1.561 31.156 29.700 -0.174 0.000 1.236 79 E HN 0.139 nan 8.360 nan 0.000 0.431 80 S N 1.019 116.721 115.700 0.004 0.000 2.569 80 S HA 0.872 5.349 4.470 0.012 0.000 0.280 80 S C -1.174 173.453 174.600 0.046 0.000 1.111 80 S CA -0.720 57.471 58.200 -0.014 0.000 0.887 80 S CB 1.991 65.143 63.200 -0.080 0.000 1.095 80 S HN 0.469 nan 8.310 nan 0.000 0.476 81 A N 0.667 123.512 122.820 0.041 0.000 2.574 81 A HA 0.992 5.319 4.320 0.012 0.000 0.297 81 A C -0.220 177.380 177.584 0.027 0.000 1.062 81 A CA -0.214 51.891 52.037 0.112 0.000 0.686 81 A CB 1.527 20.664 19.000 0.229 0.000 1.285 81 A HN 1.283 nan 8.150 nan 0.000 0.403 82 G N -0.360 108.474 108.800 0.056 0.000 2.490 82 G HA2 0.532 4.500 3.960 0.012 0.000 0.308 82 G HA3 0.532 4.500 3.960 0.012 0.000 0.308 82 G C -1.548 173.390 174.900 0.062 0.000 1.286 82 G CA -0.091 44.927 45.100 -0.137 0.000 0.825 82 G HN 0.917 nan 8.290 nan 0.000 0.479 83 E N -0.168 120.025 120.200 -0.011 0.000 2.166 83 E HA 0.527 4.884 4.350 0.012 0.000 0.275 83 E C -0.598 176.040 176.600 0.063 0.000 0.941 83 E CA -0.648 55.803 56.400 0.086 0.000 0.784 83 E CB 1.903 31.659 29.700 0.094 0.000 1.115 83 E HN 0.238 nan 8.360 nan 0.000 0.399 84 V N 7.460 127.417 119.914 0.071 0.000 2.425 84 V HA -0.017 4.110 4.120 0.012 0.000 0.276 84 V C 1.232 177.360 176.094 0.057 0.000 1.017 84 V CA 0.547 62.882 62.300 0.058 0.000 1.062 84 V CB -0.076 31.775 31.823 0.047 0.000 0.997 84 V HN 0.719 nan 8.190 nan 0.000 0.476 85 I N 2.709 123.316 120.570 0.060 0.000 3.172 85 I HA 0.590 4.767 4.170 0.012 0.000 0.278 85 I C 0.878 177.013 176.117 0.031 0.000 1.174 85 I CA 0.386 61.718 61.300 0.053 0.000 1.445 85 I CB 0.442 38.488 38.000 0.076 0.000 1.175 85 I HN 0.521 nan 8.210 nan 0.000 0.447 86 A N 1.597 124.434 122.820 0.028 0.000 2.402 86 A HA 0.705 5.032 4.320 0.012 0.000 0.291 86 A C -0.916 176.685 177.584 0.028 0.000 1.051 86 A CA -0.374 51.673 52.037 0.017 0.000 0.716 86 A CB 1.491 20.492 19.000 0.001 0.000 1.223 86 A HN 0.022 nan 8.150 nan 0.000 0.425 87 V N 2.745 122.672 119.914 0.022 0.000 2.427 87 V HA 0.249 4.376 4.120 0.012 0.000 0.286 87 V C 0.373 176.493 176.094 0.043 0.000 1.034 87 V CA -0.445 61.876 62.300 0.035 0.000 0.893 87 V CB 1.295 33.128 31.823 0.017 0.000 0.982 87 V HN 0.997 nan 8.190 nan 0.000 0.452 88 H N 7.387 126.449 119.070 -0.013 0.000 2.886 88 H HA 0.159 4.722 4.556 0.012 0.000 0.329 88 H C -1.741 173.577 175.328 -0.018 0.000 1.044 88 H CA -0.956 55.083 56.048 -0.015 0.000 1.456 88 H CB 1.332 31.085 29.762 -0.016 0.000 1.464 88 H HN 0.388 nan 8.280 nan 0.000 0.573 89 P HA -0.239 nan 4.420 nan 0.000 0.219 89 P C 1.230 178.469 177.300 -0.101 0.000 1.144 89 P CA 1.908 64.849 63.100 -0.265 0.000 0.806 89 P CB 0.076 31.572 31.700 -0.341 0.000 0.771 90 S N -2.144 113.585 115.700 0.049 0.000 2.481 90 S HA -0.015 4.463 4.470 0.012 0.000 0.231 90 S C 0.807 175.441 174.600 0.057 0.000 0.996 90 S CA 0.209 58.479 58.200 0.117 0.000 0.942 90 S CB -1.030 62.308 63.200 0.231 0.000 0.768 90 S HN -0.081 nan 8.310 nan 0.000 0.520 91 V N 2.538 122.482 119.914 0.050 0.000 2.465 91 V HA 0.394 4.521 4.120 0.012 0.000 0.279 91 V C 0.601 176.689 176.094 -0.009 0.000 1.045 91 V CA -0.615 61.691 62.300 0.009 0.000 0.938 91 V CB 1.380 33.207 31.823 0.006 0.000 0.986 91 V HN 0.266 nan 8.190 nan 0.000 0.467 92 K N 1.793 122.181 120.400 -0.020 0.000 2.402 92 K HA 0.163 4.490 4.320 0.012 0.000 0.204 92 K C 1.810 178.394 176.600 -0.026 0.000 1.056 92 K CA 0.230 56.505 56.287 -0.021 0.000 1.069 92 K CB 0.712 33.200 32.500 -0.020 0.000 0.888 92 K HN 0.564 nan 8.250 nan 0.000 0.546 93 S N 0.703 116.381 115.700 -0.038 0.000 2.355 93 S HA 0.012 4.490 4.470 0.012 0.000 0.222 93 S C 0.626 175.206 174.600 -0.033 0.000 1.031 93 S CA 0.794 58.965 58.200 -0.047 0.000 0.993 93 S CB 0.137 63.288 63.200 -0.081 0.000 0.859 93 S HN 0.159 nan 8.310 nan 0.000 0.453 94 I N 1.407 121.960 120.570 -0.028 0.000 2.545 94 I HA 0.377 4.555 4.170 0.012 0.000 0.292 94 I C -0.646 175.468 176.117 -0.004 0.000 1.040 94 I CA -0.611 60.680 61.300 -0.015 0.000 1.068 94 I CB 2.208 40.197 38.000 -0.020 0.000 1.251 94 I HN 0.168 nan 8.210 nan 0.000 0.424 95 K N 4.966 125.368 120.400 0.003 0.000 2.281 95 K HA 0.733 5.060 4.320 0.012 0.000 0.242 95 K C -1.055 175.554 176.600 0.015 0.000 0.971 95 K CA -0.937 55.354 56.287 0.006 0.000 0.834 95 K CB 1.656 34.158 32.500 0.003 0.000 1.181 95 K HN 0.184 nan 8.250 nan 0.000 0.435 96 V N 1.593 121.516 119.914 0.015 0.000 2.644 96 V HA 0.095 4.223 4.120 0.012 0.000 0.305 96 V C 1.423 177.534 176.094 0.029 0.000 1.053 96 V CA 1.823 64.136 62.300 0.022 0.000 1.186 96 V CB -0.128 31.705 31.823 0.016 0.000 0.895 96 V HN 1.161 nan 8.190 nan 0.000 0.490 97 G N 3.582 112.407 108.800 0.041 0.000 2.195 97 G HA2 -0.191 3.777 3.960 0.012 0.000 0.246 97 G HA3 -0.191 3.777 3.960 0.012 0.000 0.246 97 G C -0.064 174.870 174.900 0.057 0.000 0.984 97 G CA 0.017 45.148 45.100 0.050 0.000 0.633 97 G HN 0.693 nan 8.290 nan 0.000 0.525 98 D N 0.919 121.349 120.400 0.050 0.000 2.443 98 D HA 0.367 5.015 4.640 0.012 0.000 0.239 98 D C 1.097 177.447 176.300 0.084 0.000 1.136 98 D CA 0.198 54.229 54.000 0.052 0.000 0.879 98 D CB 0.418 41.242 40.800 0.039 0.000 1.195 98 D HN 0.395 nan 8.370 nan 0.000 0.443 99 R N 0.895 121.446 120.500 0.084 0.000 2.308 99 R HA 0.448 4.795 4.340 0.012 0.000 0.305 99 R C -0.474 175.898 176.300 0.120 0.000 1.053 99 R CA -0.698 55.481 56.100 0.133 0.000 0.957 99 R CB 0.904 31.225 30.300 0.035 0.000 1.022 99 R HN 0.218 nan 8.270 nan 0.000 0.461 100 V N -0.721 119.286 119.914 0.154 0.000 2.789 100 V HA 0.763 4.890 4.120 0.012 0.000 0.311 100 V C -0.253 175.937 176.094 0.160 0.000 1.073 100 V CA -1.323 61.053 62.300 0.127 0.000 0.921 100 V CB 1.885 33.750 31.823 0.070 0.000 1.009 100 V HN 0.821 nan 8.190 nan 0.000 0.426 101 A N 4.782 127.722 122.820 0.199 0.000 2.301 101 A HA 0.804 5.132 4.320 0.012 0.000 0.298 101 A C -0.206 177.462 177.584 0.139 0.000 1.185 101 A CA -0.542 51.647 52.037 0.253 0.000 0.830 101 A CB 0.152 19.423 19.000 0.451 0.000 1.112 101 A HN 0.883 nan 8.150 nan 0.000 0.508 102 I N 2.032 122.643 120.570 0.067 0.000 2.352 102 I HA 0.119 4.297 4.170 0.012 0.000 0.290 102 I C 0.650 176.673 176.117 -0.157 0.000 1.036 102 I CA 0.035 61.286 61.300 -0.082 0.000 1.336 102 I CB 1.116 39.006 38.000 -0.184 0.000 1.407 102 I HN 0.780 nan 8.210 nan 0.000 0.497 103 E N 9.514 129.510 120.200 -0.339 0.000 2.152 103 E HA 0.199 4.556 4.350 0.012 0.000 0.285 103 E C -2.058 174.451 176.600 -0.152 0.000 1.043 103 E CA -1.754 54.334 56.400 -0.520 0.000 0.839 103 E CB 0.835 30.198 29.700 -0.561 0.000 1.069 103 E HN 0.276 nan 8.360 nan 0.000 0.399 104 P HA 0.065 nan 4.420 nan 0.000 0.218 104 P C -1.269 175.712 177.300 -0.532 0.000 1.793 104 P CA 0.129 63.010 63.100 -0.364 0.000 0.941 104 P CB -0.000 31.413 31.700 -0.479 0.000 1.919 105 Q N 0.395 119.985 119.800 -0.349 0.000 2.444 105 Q HA 0.280 4.627 4.340 0.012 0.000 0.239 105 Q C -1.631 173.894 176.000 -0.791 0.000 0.853 105 Q CA -0.431 55.127 55.803 -0.408 0.000 0.856 105 Q CB 2.031 30.615 28.738 -0.256 0.000 1.413 105 Q HN -0.108 nan 8.270 nan 0.000 0.437 106 V N 4.909 124.545 119.914 -0.463 0.000 2.383 106 V HA 0.361 4.488 4.120 0.012 0.000 0.275 106 V C 0.134 176.091 176.094 -0.229 0.000 1.036 106 V CA -0.563 61.487 62.300 -0.417 0.000 0.889 106 V CB 0.984 32.709 31.823 -0.163 0.000 0.985 106 V HN 0.666 nan 8.190 nan 0.000 0.459 107 I N 4.636 125.115 120.570 -0.151 0.000 2.499 107 I HA 0.216 4.393 4.170 0.012 0.000 0.296 107 I C 1.300 177.463 176.117 0.077 0.000 0.992 107 I CA -0.611 60.692 61.300 0.005 0.000 1.297 107 I CB 1.381 39.436 38.000 0.092 0.000 1.410 107 I HN 0.944 nan 8.210 nan 0.000 0.507 108 C N 3.713 123.055 119.300 0.069 0.000 2.512 108 C HA 0.183 4.650 4.460 0.012 0.000 0.276 108 C C 1.080 176.109 174.990 0.064 0.000 1.368 108 C CA 0.150 59.205 59.018 0.061 0.000 1.755 108 C CB -0.679 27.093 27.740 0.052 0.000 2.008 108 C HN 0.843 nan 8.230 nan 0.000 0.511 109 N N 0.618 119.366 118.700 0.080 0.000 2.909 109 N HA -0.191 4.556 4.740 0.012 0.000 0.242 109 N C 0.660 176.206 175.510 0.060 0.000 0.975 109 N CA 1.509 54.602 53.050 0.072 0.000 0.921 109 N CB -1.632 36.887 38.487 0.052 0.000 1.112 109 N HN 0.854 nan 8.380 nan 0.000 0.581 110 A N -0.591 122.263 122.820 0.057 0.000 2.287 110 A HA 0.288 4.616 4.320 0.012 0.000 0.214 110 A C 1.201 178.814 177.584 0.048 0.000 1.228 110 A CA 0.828 52.892 52.037 0.046 0.000 0.939 110 A CB 0.243 19.264 19.000 0.036 0.000 0.992 110 A HN 0.648 nan 8.150 nan 0.000 0.502 111 C N -1.670 117.665 119.300 0.058 0.000 2.325 111 C HA 0.601 5.069 4.460 0.012 0.000 0.370 111 C C 1.500 176.528 174.990 0.065 0.000 1.217 111 C CA 0.003 59.055 59.018 0.056 0.000 2.254 111 C CB 1.069 28.843 27.740 0.057 0.000 2.282 111 C HN 0.638 nan 8.230 nan 0.000 0.564 112 E N 1.087 121.320 120.200 0.056 0.000 2.051 112 E HA -0.100 4.257 4.350 0.012 0.000 0.192 112 E C -0.661 175.983 176.600 0.074 0.000 0.991 112 E CA 1.726 58.160 56.400 0.057 0.000 0.799 112 E CB -0.912 28.814 29.700 0.043 0.000 0.748 112 E HN 0.645 nan 8.360 nan 0.000 0.449 113 P HA -0.173 nan 4.420 nan 0.000 0.216 113 P C 1.355 178.744 177.300 0.148 0.000 1.153 113 P CA 1.187 64.348 63.100 0.101 0.000 0.858 113 P CB -0.048 31.711 31.700 0.098 0.000 0.789 114 C N -1.342 118.054 119.300 0.161 0.000 2.413 114 C HA -0.134 4.333 4.460 0.012 0.000 0.278 114 C C 2.720 177.819 174.990 0.183 0.000 1.224 114 C CA 0.914 60.055 59.018 0.205 0.000 1.732 114 C CB -1.867 25.966 27.740 0.155 0.000 2.050 114 C HN 0.172 nan 8.230 nan 0.000 0.463 115 L N 0.750 122.048 121.223 0.126 0.000 2.131 115 L HA -0.117 4.230 4.340 0.012 0.000 0.210 115 L C 2.551 179.482 176.870 0.102 0.000 1.092 115 L CA 2.003 56.904 54.840 0.102 0.000 0.759 115 L CB -0.797 41.306 42.059 0.074 0.000 0.903 115 L HN 0.565 nan 8.230 nan 0.000 0.435 116 T N -4.097 110.519 114.554 0.103 0.000 3.148 116 T HA 0.279 4.636 4.350 0.012 0.000 0.253 116 T C 1.505 176.272 174.700 0.111 0.000 1.134 116 T CA 0.495 62.650 62.100 0.092 0.000 1.051 116 T CB 0.522 69.434 68.868 0.074 0.000 0.959 116 T HN 0.487 nan 8.240 nan 0.000 0.525 117 G N 2.104 110.999 108.800 0.159 0.000 2.284 117 G HA2 -0.253 3.714 3.960 0.012 0.000 0.230 117 G HA3 -0.253 3.714 3.960 0.012 0.000 0.230 117 G C 0.748 175.737 174.900 0.148 0.000 1.021 117 G CA -0.194 45.023 45.100 0.194 0.000 0.619 117 G HN 0.493 nan 8.290 nan 0.000 0.510 118 R N 1.283 121.841 120.500 0.096 0.000 4.160 118 R HA 0.149 4.496 4.340 0.012 0.000 0.216 118 R C 1.688 178.017 176.300 0.048 0.000 2.009 118 R CA 0.566 56.685 56.100 0.031 0.000 1.664 118 R CB -0.851 29.480 30.300 0.052 0.000 1.216 118 R HN 0.816 nan 8.270 nan 0.000 0.648 119 Y N 0.186 120.562 120.300 0.126 0.000 2.716 119 Y HA -0.130 4.429 4.550 0.016 0.000 0.302 119 Y C 1.420 177.369 175.900 0.081 0.000 1.160 119 Y CA 0.375 58.544 58.100 0.115 0.000 1.362 119 Y CB -0.716 37.838 38.460 0.155 0.000 0.988 119 Y HN 0.106 nan 8.280 nan 0.000 0.546 120 N N 0.745 119.393 118.700 -0.087 0.000 2.520 120 N HA -0.034 4.714 4.740 0.012 0.000 0.185 120 N C 1.413 176.993 175.510 0.117 0.000 1.068 120 N CA 1.067 54.098 53.050 -0.033 0.000 0.911 120 N CB -0.616 37.781 38.487 -0.151 0.000 0.961 120 N HN 0.535 nan 8.380 nan 0.000 0.446 121 G N -0.238 108.646 108.800 0.141 0.000 3.453 121 G HA2 0.036 4.003 3.960 0.012 0.000 0.263 121 G HA3 0.036 4.003 3.960 0.012 0.000 0.263 121 G C 0.076 175.051 174.900 0.126 0.000 1.060 121 G CA -0.367 44.825 45.100 0.154 0.000 0.793 121 G HN 0.430 nan 8.290 nan 0.000 0.532 122 C N 1.156 120.544 119.300 0.147 0.000 2.334 122 C HA 0.031 4.498 4.460 0.012 0.000 0.395 122 C C 1.875 176.920 174.990 0.093 0.000 1.507 122 C CA 0.386 59.479 59.018 0.124 0.000 1.494 122 C CB -0.275 27.544 27.740 0.132 0.000 2.509 122 C HN 0.718 nan 8.230 nan 0.000 0.599 123 E N 2.028 122.269 120.200 0.068 0.000 2.274 123 E HA -0.062 4.295 4.350 0.012 0.000 0.194 123 E C 1.307 177.934 176.600 0.046 0.000 0.996 123 E CA 0.986 57.414 56.400 0.047 0.000 0.840 123 E CB 0.103 29.824 29.700 0.034 0.000 0.772 123 E HN 0.681 nan 8.360 nan 0.000 0.491 124 R N 0.612 121.143 120.500 0.052 0.000 2.767 124 R HA 0.204 4.551 4.340 0.012 0.000 0.377 124 R C -0.743 175.588 176.300 0.051 0.000 1.151 124 R CA -0.210 55.918 56.100 0.046 0.000 1.046 124 R CB 1.215 31.538 30.300 0.039 0.000 1.404 124 R HN -0.060 nan 8.270 nan 0.000 0.580 125 V N 2.033 121.987 119.914 0.066 0.000 2.470 125 V HA 0.057 4.184 4.120 0.012 0.000 0.276 125 V C -0.442 175.701 176.094 0.083 0.000 1.040 125 V CA -0.163 62.180 62.300 0.070 0.000 1.008 125 V CB 0.858 32.741 31.823 0.099 0.000 0.990 125 V HN 0.262 nan 8.190 nan 0.000 0.477 126 D N 6.936 127.368 120.400 0.053 0.000 2.393 126 D HA 0.182 4.829 4.640 0.012 0.000 0.232 126 D C -0.555 175.795 176.300 0.083 0.000 1.192 126 D CA 0.316 54.356 54.000 0.068 0.000 0.882 126 D CB 0.725 41.544 40.800 0.031 0.000 1.038 126 D HN 0.490 nan 8.370 nan 0.000 0.499 127 F N 2.726 122.669 119.950 -0.012 0.000 2.385 127 F HA 0.138 4.672 4.527 0.011 0.000 0.360 127 F C 0.824 176.629 175.800 0.008 0.000 1.122 127 F CA -0.815 57.166 58.000 -0.033 0.000 1.090 127 F CB 0.931 39.885 39.000 -0.077 0.000 1.150 127 F HN 0.123 nan 8.300 nan 0.000 0.472 128 L N 3.701 124.738 121.223 -0.310 0.000 2.353 128 L HA -0.141 4.206 4.340 0.012 0.000 0.220 128 L C 2.349 179.210 176.870 -0.016 0.000 1.133 128 L CA 1.474 56.234 54.840 -0.134 0.000 0.798 128 L CB -0.747 41.192 42.059 -0.199 0.000 0.922 128 L HN 0.708 nan 8.230 nan 0.000 0.445 129 S N -2.163 113.569 115.700 0.052 0.000 2.439 129 S HA 0.018 4.495 4.470 0.012 0.000 0.224 129 S C 1.125 175.937 174.600 0.353 0.000 1.029 129 S CA 0.164 58.467 58.200 0.171 0.000 0.946 129 S CB -0.018 63.246 63.200 0.107 0.000 0.797 129 S HN 0.365 nan 8.310 nan 0.000 0.504 130 T N 4.455 119.254 114.554 0.408 0.000 2.870 130 T HA 0.341 4.698 4.350 0.012 0.000 0.300 130 T C -2.713 172.167 174.700 0.299 0.000 0.989 130 T CA -0.950 61.378 62.100 0.379 0.000 1.139 130 T CB 1.205 70.237 68.868 0.274 0.000 0.920 130 T HN 0.244 nan 8.240 nan 0.000 0.537 131 P HA 0.221 nan 4.420 nan 0.000 0.271 131 P C -2.139 175.157 177.300 -0.006 0.000 1.216 131 P CA -1.355 61.628 63.100 -0.195 0.000 0.776 131 P CB 0.073 31.525 31.700 -0.413 0.000 0.881 132 P HA 0.110 nan 4.420 nan 0.000 0.241 132 P C -0.822 176.573 177.300 0.158 0.000 1.783 132 P CA -0.088 63.037 63.100 0.041 0.000 1.052 132 P CB 0.050 31.779 31.700 0.048 0.000 1.594 133 V N 1.954 122.004 119.914 0.226 0.000 2.385 133 V HA 0.229 4.356 4.120 0.012 0.000 0.269 133 V C -2.153 174.098 176.094 0.262 0.000 1.043 133 V CA -2.147 60.283 62.300 0.218 0.000 0.906 133 V CB 0.711 32.636 31.823 0.170 0.000 0.995 133 V HN 0.044 nan 8.190 nan 0.000 0.467 134 P HA 0.047 nan 4.420 nan 0.000 0.256 134 P C 0.684 177.928 177.300 -0.093 0.000 1.173 134 P CA 0.761 63.854 63.100 -0.012 0.000 0.768 134 P CB 0.392 32.097 31.700 0.010 0.000 0.758 135 G N 2.668 111.329 108.800 -0.232 0.000 2.489 135 G HA2 0.149 4.117 3.960 0.012 0.000 0.271 135 G HA3 0.149 4.117 3.960 0.012 0.000 0.271 135 G C 0.456 175.239 174.900 -0.196 0.000 1.427 135 G CA -0.400 44.582 45.100 -0.198 0.000 1.057 135 G HN 0.355 nan 8.290 nan 0.000 0.532 136 L N -0.745 120.373 121.223 -0.174 0.000 2.554 136 L HA 0.318 4.665 4.340 0.012 0.000 0.225 136 L C 1.671 178.433 176.870 -0.179 0.000 1.104 136 L CA 0.458 55.194 54.840 -0.175 0.000 0.866 136 L CB -0.792 41.170 42.059 -0.162 0.000 1.047 136 L HN 0.278 nan 8.230 nan 0.000 0.468 137 L N 1.519 122.626 121.223 -0.193 0.000 2.388 137 L HA 0.043 4.390 4.340 0.012 0.000 0.252 137 L C 0.521 177.247 176.870 -0.239 0.000 1.357 137 L CA 0.427 55.151 54.840 -0.194 0.000 1.214 137 L CB -0.620 41.340 42.059 -0.165 0.000 1.392 137 L HN 0.156 nan 8.230 nan 0.000 0.432 138 R N 0.064 120.439 120.500 -0.209 0.000 2.869 138 R HA 0.464 4.811 4.340 0.012 0.000 0.263 138 R C 0.471 176.638 176.300 -0.223 0.000 1.066 138 R CA -1.030 54.954 56.100 -0.194 0.000 0.960 138 R CB 1.568 31.777 30.300 -0.151 0.000 1.221 138 R HN 0.180 nan 8.270 nan 0.000 0.474 139 R N 0.055 120.390 120.500 -0.275 0.000 2.127 139 R HA 0.083 4.430 4.340 0.012 0.000 0.217 139 R C -0.027 175.801 176.300 -0.786 0.000 1.074 139 R CA 1.265 57.018 56.100 -0.578 0.000 0.991 139 R CB 0.220 30.066 30.300 -0.756 0.000 0.895 139 R HN 0.385 nan 8.270 nan 0.000 0.450 140 Y N -0.684 119.581 120.300 -0.058 0.000 2.512 140 Y HA 0.437 4.994 4.550 0.012 0.000 0.348 140 Y C -0.179 175.689 175.900 -0.053 0.000 0.990 140 Y CA -1.423 56.648 58.100 -0.048 0.000 1.033 140 Y CB 2.064 40.509 38.460 -0.026 0.000 1.259 140 Y HN -0.276 nan 8.280 nan 0.000 0.461 141 V N -0.881 119.096 119.914 0.105 0.000 3.049 141 V HA 0.657 4.785 4.120 0.012 0.000 0.309 141 V C -1.345 174.790 176.094 0.069 0.000 1.148 141 V CA -1.004 61.322 62.300 0.045 0.000 0.990 141 V CB 2.292 34.090 31.823 -0.042 0.000 1.039 141 V HN 0.741 nan 8.190 nan 0.000 0.430 142 N N 1.740 120.484 118.700 0.072 0.000 2.419 142 N HA 0.638 5.385 4.740 0.012 0.000 0.277 142 N C -1.254 174.350 175.510 0.157 0.000 1.006 142 N CA -0.043 53.060 53.050 0.088 0.000 0.923 142 N CB 1.134 39.657 38.487 0.060 0.000 1.140 142 N HN 1.018 nan 8.380 nan 0.000 0.488 143 H N 1.008 120.077 119.070 -0.002 0.000 2.974 143 H HA 0.409 4.972 4.556 0.012 0.000 0.366 143 H C -2.620 172.710 175.328 0.003 0.000 1.155 143 H CA -1.462 54.585 56.048 -0.002 0.000 1.186 143 H CB 2.046 31.799 29.762 -0.014 0.000 1.799 143 H HN 0.329 nan 8.280 nan 0.000 0.541 144 P HA 0.041 nan 4.420 nan 0.000 0.265 144 P C 0.089 177.288 177.300 -0.168 0.000 1.193 144 P CA 0.223 63.219 63.100 -0.174 0.000 0.765 144 P CB 0.870 32.492 31.700 -0.130 0.000 0.823 145 A N 4.032 126.767 122.820 -0.141 0.000 2.015 145 A HA -0.123 4.204 4.320 0.012 0.000 0.219 145 A C 1.872 179.296 177.584 -0.266 0.000 1.163 145 A CA 1.795 53.746 52.037 -0.142 0.000 0.646 145 A CB -1.460 17.481 19.000 -0.097 0.000 0.806 145 A HN 0.507 nan 8.150 nan 0.000 0.448 146 V N -5.201 114.467 119.914 -0.409 0.000 3.078 146 V HA -0.109 4.018 4.120 0.012 0.000 0.265 146 V C 1.422 176.909 176.094 -1.013 0.000 1.122 146 V CA 0.988 62.874 62.300 -0.690 0.000 1.141 146 V CB -1.249 30.086 31.823 -0.813 0.000 0.735 146 V HN 0.671 nan 8.190 nan 0.000 0.498 147 W N -0.838 120.244 121.300 -0.363 0.000 2.966 147 W HA 0.532 5.197 4.660 0.009 0.000 0.406 147 W C 0.138 176.381 176.519 -0.460 0.000 1.027 147 W CA -0.821 56.256 57.345 -0.447 0.000 1.930 147 W CB 0.204 29.448 29.460 -0.359 0.000 1.144 147 W HN 0.140 nan 8.180 nan 0.000 0.626 148 C N 1.581 120.694 119.300 -0.312 0.000 2.281 148 C HA 0.344 4.811 4.460 0.012 0.000 0.323 148 C C 0.061 174.828 174.990 -0.371 0.000 1.270 148 C CA -0.684 58.180 59.018 -0.256 0.000 1.559 148 C CB -0.518 27.180 27.740 -0.069 0.000 2.239 148 C HN 0.171 nan 8.230 nan 0.000 0.488 149 H N 1.992 121.041 119.070 -0.035 0.000 2.552 149 H HA 0.226 4.790 4.556 0.013 0.000 0.311 149 H C 0.043 175.406 175.328 0.058 0.000 1.071 149 H CA -0.185 55.870 56.048 0.010 0.000 1.307 149 H CB 0.942 30.736 29.762 0.054 0.000 1.416 149 H HN 0.575 nan 8.280 nan 0.000 0.464 150 K N 3.437 123.917 120.400 0.134 0.000 2.511 150 K HA 0.001 4.328 4.320 0.012 0.000 0.280 150 K C 1.267 177.937 176.600 0.117 0.000 1.008 150 K CA 0.384 56.730 56.287 0.098 0.000 1.050 150 K CB 0.657 33.194 32.500 0.063 0.000 0.889 150 K HN 0.661 nan 8.250 nan 0.000 0.484 151 I N -0.841 119.784 120.570 0.092 0.000 4.147 151 I HA 0.188 4.365 4.170 0.012 0.000 0.329 151 I C 0.847 176.975 176.117 0.018 0.000 1.424 151 I CA -0.271 61.071 61.300 0.068 0.000 1.127 151 I CB 0.349 38.398 38.000 0.081 0.000 1.128 151 I HN 0.826 nan 8.210 nan 0.000 0.417 152 G N 3.342 112.150 108.800 0.014 0.000 2.629 152 G HA2 -0.385 3.582 3.960 0.012 0.000 0.313 152 G HA3 -0.385 3.582 3.960 0.012 0.000 0.313 152 G C 0.518 175.393 174.900 -0.041 0.000 1.217 152 G CA 0.851 45.946 45.100 -0.007 0.000 0.994 152 G HN 0.474 nan 8.290 nan 0.000 0.549 153 N N 0.825 119.495 118.700 -0.051 0.000 2.280 153 N HA 0.133 4.881 4.740 0.012 0.000 0.192 153 N C 1.304 176.747 175.510 -0.112 0.000 1.109 153 N CA 0.272 53.274 53.050 -0.079 0.000 0.855 153 N CB 0.096 38.550 38.487 -0.055 0.000 0.974 153 N HN 0.604 nan 8.380 nan 0.000 0.482 154 M N 1.918 121.460 119.600 -0.097 0.000 2.246 154 M HA -0.046 4.441 4.480 0.012 0.000 0.327 154 M C 0.491 176.678 176.300 -0.188 0.000 1.090 154 M CA 0.237 55.477 55.300 -0.100 0.000 1.087 154 M CB 0.522 33.089 32.600 -0.054 0.000 1.587 154 M HN 0.111 nan 8.290 nan 0.000 0.444 155 S N 3.848 119.457 115.700 -0.152 0.000 2.593 155 S HA 0.078 4.555 4.470 0.012 0.000 0.269 155 S C 0.476 174.983 174.600 -0.155 0.000 1.334 155 S CA -0.512 57.572 58.200 -0.193 0.000 1.015 155 S CB 0.403 63.553 63.200 -0.083 0.000 0.912 155 S HN 0.676 nan 8.310 nan 0.000 0.541 156 Y N 1.503 121.804 120.300 0.003 0.000 2.242 156 Y HA -0.075 4.482 4.550 0.012 0.000 0.291 156 Y C 2.656 178.555 175.900 -0.001 0.000 1.137 156 Y CA 1.395 59.497 58.100 0.003 0.000 1.181 156 Y CB -0.611 37.846 38.460 -0.006 0.000 0.989 156 Y HN 0.739 nan 8.280 nan 0.000 0.527 157 E N -0.085 120.193 120.200 0.131 0.000 2.077 157 E HA -0.200 4.157 4.350 0.012 0.000 0.193 157 E C 1.495 178.120 176.600 0.042 0.000 0.989 157 E CA 1.154 57.595 56.400 0.068 0.000 0.800 157 E CB -0.735 28.990 29.700 0.041 0.000 0.746 157 E HN 0.456 nan 8.360 nan 0.000 0.452 158 N N 1.386 120.101 118.700 0.024 0.000 2.084 158 N HA -0.094 4.654 4.740 0.012 0.000 0.190 158 N C 2.062 177.587 175.510 0.025 0.000 1.030 158 N CA 1.641 54.695 53.050 0.007 0.000 0.849 158 N CB -0.727 37.752 38.487 -0.014 0.000 1.012 158 N HN 0.416 nan 8.380 nan 0.000 0.423 159 G N 0.366 109.203 108.800 0.062 0.000 2.442 159 G HA2 -0.186 3.782 3.960 0.012 0.000 0.219 159 G HA3 -0.186 3.782 3.960 0.012 0.000 0.219 159 G C 1.571 176.550 174.900 0.132 0.000 1.141 159 G CA 1.154 46.325 45.100 0.118 0.000 0.763 159 G HN 0.459 nan 8.290 nan 0.000 0.554 160 A N 0.183 123.061 122.820 0.097 0.000 1.970 160 A HA 0.239 4.566 4.320 0.012 0.000 0.216 160 A C 2.258 179.858 177.584 0.027 0.000 1.170 160 A CA 1.169 53.246 52.037 0.066 0.000 0.645 160 A CB -0.180 18.840 19.000 0.033 0.000 0.816 160 A HN 0.288 nan 8.150 nan 0.000 0.447 161 M N -0.325 119.277 119.600 0.004 0.000 2.619 161 M HA 0.051 4.538 4.480 0.012 0.000 0.251 161 M C 1.335 177.572 176.300 -0.105 0.000 1.106 161 M CA 0.553 55.830 55.300 -0.038 0.000 1.086 161 M CB -0.942 31.639 32.600 -0.031 0.000 1.465 161 M HN 0.242 nan 8.290 nan 0.000 0.506 162 L N 0.628 121.787 121.223 -0.107 0.000 2.131 162 L HA -0.159 4.188 4.340 0.012 0.000 0.210 162 L C 2.498 179.011 176.870 -0.594 0.000 1.092 162 L CA 1.649 56.297 54.840 -0.320 0.000 0.759 162 L CB -1.143 40.786 42.059 -0.218 0.000 0.903 162 L HN 0.343 nan 8.230 nan 0.000 0.435 163 E N 0.182 120.227 120.200 -0.259 0.000 2.017 163 E HA -0.169 4.188 4.350 0.012 0.000 0.193 163 E C -0.487 175.949 176.600 -0.273 0.000 0.997 163 E CA 1.635 57.888 56.400 -0.246 0.000 0.804 163 E CB -0.915 28.875 29.700 0.150 0.000 0.757 163 E HN 0.283 nan 8.360 nan 0.000 0.448 164 P HA -0.141 nan 4.420 nan 0.000 0.217 164 P C 1.890 179.109 177.300 -0.135 0.000 1.150 164 P CA 0.813 63.878 63.100 -0.057 0.000 0.832 164 P CB -0.219 31.471 31.700 -0.016 0.000 0.787 165 L N 0.450 121.546 121.223 -0.212 0.000 2.042 165 L HA -0.149 4.198 4.340 0.012 0.000 0.210 165 L C 2.286 178.976 176.870 -0.300 0.000 1.076 165 L CA 2.026 56.729 54.840 -0.228 0.000 0.749 165 L CB -1.656 40.258 42.059 -0.242 0.000 0.893 165 L HN -0.131 nan 8.230 nan 0.000 0.432 166 S N -1.039 114.341 115.700 -0.534 0.000 2.370 166 S HA -0.192 4.285 4.470 0.012 0.000 0.226 166 S C 2.006 176.463 174.600 -0.239 0.000 1.033 166 S CA 1.447 59.284 58.200 -0.605 0.000 1.011 166 S CB -0.571 61.827 63.200 -1.337 0.000 0.852 166 S HN 0.380 nan 8.310 nan 0.000 0.457 167 V N 1.985 121.840 119.914 -0.099 0.000 2.255 167 V HA -0.264 3.864 4.120 0.012 0.000 0.247 167 V C 2.654 178.789 176.094 0.068 0.000 1.051 167 V CA 1.928 64.324 62.300 0.160 0.000 1.018 167 V CB -1.234 30.708 31.823 0.199 0.000 0.641 167 V HN 0.575 nan 8.190 nan 0.000 0.445 168 A N -0.757 122.059 122.820 -0.007 0.000 1.969 168 A HA -0.071 4.256 4.320 0.012 0.000 0.218 168 A C 2.211 179.749 177.584 -0.076 0.000 1.169 168 A CA 1.465 53.486 52.037 -0.028 0.000 0.635 168 A CB -0.429 18.550 19.000 -0.035 0.000 0.810 168 A HN 0.506 nan 8.150 nan 0.000 0.445 169 L N -0.881 120.286 121.223 -0.094 0.000 2.027 169 L HA -0.159 4.188 4.340 0.012 0.000 0.206 169 L C 3.138 179.955 176.870 -0.089 0.000 1.074 169 L CA 1.030 55.808 54.840 -0.103 0.000 0.745 169 L CB -0.667 41.319 42.059 -0.121 0.000 0.898 169 L HN 0.424 nan 8.230 nan 0.000 0.433 170 A N 0.480 123.276 122.820 -0.040 0.000 1.917 170 A HA -0.201 4.126 4.320 0.012 0.000 0.219 170 A C 2.358 179.895 177.584 -0.078 0.000 1.182 170 A CA 2.049 54.090 52.037 0.005 0.000 0.633 170 A CB -1.318 17.755 19.000 0.122 0.000 0.819 170 A HN 0.482 nan 8.150 nan 0.000 0.448 171 G N -0.558 108.162 108.800 -0.133 0.000 2.414 171 G HA2 -0.091 3.877 3.960 0.012 0.000 0.215 171 G HA3 -0.091 3.877 3.960 0.012 0.000 0.215 171 G C 1.466 175.918 174.900 -0.746 0.000 1.188 171 G CA 1.057 45.859 45.100 -0.498 0.000 0.783 171 G HN 0.375 nan 8.290 nan 0.000 0.537 172 L N 0.295 121.291 121.223 -0.379 0.000 2.079 172 L HA -0.115 4.232 4.340 0.012 0.000 0.210 172 L C 2.964 179.685 176.870 -0.249 0.000 1.081 172 L CA 2.108 56.775 54.840 -0.288 0.000 0.752 172 L CB -0.474 41.488 42.059 -0.162 0.000 0.896 172 L HN 0.379 nan 8.230 nan 0.000 0.433 173 Q N -0.719 118.962 119.800 -0.198 0.000 1.993 173 Q HA -0.218 4.129 4.340 0.012 0.000 0.202 173 Q C 2.391 178.315 176.000 -0.126 0.000 0.984 173 Q CA 1.671 57.400 55.803 -0.125 0.000 0.837 173 Q CB -0.045 28.649 28.738 -0.073 0.000 0.902 173 Q HN 0.365 nan 8.270 nan 0.000 0.423 174 R N -0.432 119.973 120.500 -0.159 0.000 2.115 174 R HA -0.049 4.299 4.340 0.012 0.000 0.230 174 R C 2.190 178.437 176.300 -0.089 0.000 1.111 174 R CA 0.909 56.976 56.100 -0.056 0.000 0.976 174 R CB -0.241 30.137 30.300 0.129 0.000 0.870 174 R HN 0.320 nan 8.270 nan 0.000 0.445 175 A N 0.322 122.923 122.820 -0.365 0.000 2.015 175 A HA 0.043 4.370 4.320 0.012 0.000 0.219 175 A C 1.438 178.961 177.584 -0.102 0.000 1.163 175 A CA 1.244 53.149 52.037 -0.221 0.000 0.646 175 A CB -0.332 18.414 19.000 -0.423 0.000 0.806 175 A HN 0.461 nan 8.150 nan 0.000 0.448 176 G N -1.169 107.562 108.800 -0.116 0.000 2.204 176 G HA2 -0.135 3.833 3.960 0.012 0.000 0.244 176 G HA3 -0.135 3.833 3.960 0.012 0.000 0.244 176 G C 0.026 174.891 174.900 -0.059 0.000 1.062 176 G CA 0.018 45.079 45.100 -0.066 0.000 0.798 176 G HN 0.820 nan 8.290 nan 0.000 0.496 177 V N 0.394 120.262 119.914 -0.076 0.000 2.655 177 V HA 0.525 4.653 4.120 0.012 0.000 0.300 177 V C 0.957 177.027 176.094 -0.040 0.000 1.044 177 V CA 0.842 63.110 62.300 -0.055 0.000 1.095 177 V CB 0.687 32.474 31.823 -0.060 0.000 0.952 177 V HN 0.845 nan 8.190 nan 0.000 0.485 178 R N 3.601 124.084 120.500 -0.027 0.000 2.836 178 R HA 0.722 5.069 4.340 0.012 0.000 0.269 178 R C -0.861 175.431 176.300 -0.013 0.000 1.010 178 R CA -1.286 54.801 56.100 -0.020 0.000 0.930 178 R CB 0.902 31.191 30.300 -0.018 0.000 1.218 178 R HN 0.429 nan 8.270 nan 0.000 0.473 179 L N 1.508 122.724 121.223 -0.011 0.000 2.737 179 L HA 0.167 4.515 4.340 0.012 0.000 0.279 179 L C 1.026 177.894 176.870 -0.002 0.000 1.200 179 L CA 2.437 57.273 54.840 -0.007 0.000 0.952 179 L CB -0.175 41.880 42.059 -0.007 0.000 1.240 179 L HN 1.011 nan 8.230 nan 0.000 0.486 180 G N 2.464 111.266 108.800 0.003 0.000 2.232 180 G HA2 -0.234 3.733 3.960 0.012 0.000 0.226 180 G HA3 -0.234 3.733 3.960 0.012 0.000 0.226 180 G C 0.089 174.996 174.900 0.011 0.000 0.996 180 G CA 0.072 45.176 45.100 0.008 0.000 0.626 180 G HN 0.715 nan 8.290 nan 0.000 0.509 181 D N 2.865 123.269 120.400 0.006 0.000 2.417 181 D HA 0.421 5.068 4.640 0.012 0.000 0.250 181 D C -2.222 174.094 176.300 0.026 0.000 1.166 181 D CA -0.770 53.231 54.000 0.002 0.000 0.881 181 D CB 1.150 41.945 40.800 -0.008 0.000 1.164 181 D HN 0.140 nan 8.370 nan 0.000 0.467 182 P HA 0.032 nan 4.420 nan 0.000 0.266 182 P C -0.581 176.745 177.300 0.044 0.000 1.215 182 P CA -0.094 63.037 63.100 0.051 0.000 0.763 182 P CB 0.639 32.243 31.700 -0.160 0.000 0.806 183 V N 5.207 125.264 119.914 0.238 0.000 2.540 183 V HA 0.358 4.485 4.120 0.012 0.000 0.302 183 V C -0.154 176.179 176.094 0.399 0.000 1.035 183 V CA -0.808 61.608 62.300 0.194 0.000 0.873 183 V CB 1.990 33.876 31.823 0.105 0.000 0.992 183 V HN 0.329 nan 8.190 nan 0.000 0.428 184 L N 6.518 127.933 121.223 0.320 0.000 2.295 184 L HA 0.653 5.001 4.340 0.012 0.000 0.285 184 L C -0.622 176.341 176.870 0.154 0.000 1.035 184 L CA 0.140 55.173 54.840 0.323 0.000 0.806 184 L CB 1.100 43.343 42.059 0.307 0.000 1.214 184 L HN 0.433 nan 8.230 nan 0.000 0.426 185 I N 4.165 124.801 120.570 0.109 0.000 2.460 185 I HA 0.355 4.532 4.170 0.012 0.000 0.298 185 I C -0.634 175.531 176.117 0.080 0.000 0.989 185 I CA -0.396 60.952 61.300 0.080 0.000 1.173 185 I CB 1.382 39.415 38.000 0.055 0.000 1.338 185 I HN 0.570 nan 8.210 nan 0.000 0.456 186 C N 3.767 123.116 119.300 0.083 0.000 2.319 186 C HA 0.829 5.296 4.460 0.012 0.000 0.323 186 C C 0.561 175.600 174.990 0.082 0.000 1.277 186 C CA -0.336 58.732 59.018 0.084 0.000 1.517 186 C CB 0.377 28.168 27.740 0.085 0.000 2.206 186 C HN 1.123 nan 8.230 nan 0.000 0.486 187 G N 2.350 111.199 108.800 0.081 0.000 2.785 187 G HA2 0.394 4.361 3.960 0.012 0.000 0.686 187 G HA3 0.394 4.361 3.960 0.012 0.000 0.686 187 G C -0.223 174.724 174.900 0.078 0.000 1.155 187 G CA -0.088 45.060 45.100 0.080 0.000 0.760 187 G HN 1.735 nan 8.290 nan 0.000 0.624 188 A N 1.244 124.113 122.820 0.082 0.000 2.610 188 A HA 0.799 5.127 4.320 0.012 0.000 0.290 188 A C 1.283 178.930 177.584 0.105 0.000 1.001 188 A CA 1.144 53.235 52.037 0.090 0.000 1.004 188 A CB -0.094 18.961 19.000 0.092 0.000 1.220 188 A HN 2.297 nan 8.150 nan 0.000 0.507 189 G N 0.171 109.028 108.800 0.095 0.000 2.570 189 G HA2 0.397 4.365 3.960 0.012 0.000 0.276 189 G HA3 0.397 4.365 3.960 0.012 0.000 0.276 189 G C -1.181 173.779 174.900 0.099 0.000 1.346 189 G CA -0.867 44.290 45.100 0.095 0.000 1.034 189 G HN 0.084 nan 8.290 nan 0.000 0.512 190 P HA -0.089 nan 4.420 nan 0.000 0.217 190 P C 1.882 179.225 177.300 0.073 0.000 1.148 190 P CA 0.713 63.865 63.100 0.087 0.000 0.828 190 P CB 0.142 31.883 31.700 0.068 0.000 0.783 191 I N -0.966 119.648 120.570 0.075 0.000 2.286 191 I HA -0.057 4.121 4.170 0.012 0.000 0.245 191 I C 2.453 178.608 176.117 0.064 0.000 1.104 191 I CA 1.794 63.135 61.300 0.070 0.000 1.397 191 I CB -2.144 35.907 38.000 0.086 0.000 1.072 191 I HN 0.008 nan 8.210 nan 0.000 0.417 192 G N 1.166 110.008 108.800 0.071 0.000 2.442 192 G HA2 -0.186 3.782 3.960 0.012 0.000 0.219 192 G HA3 -0.186 3.782 3.960 0.012 0.000 0.219 192 G C 1.863 176.791 174.900 0.047 0.000 1.141 192 G CA 0.482 45.620 45.100 0.064 0.000 0.763 192 G HN 0.299 nan 8.290 nan 0.000 0.554 193 L N 0.022 121.277 121.223 0.054 0.000 2.044 193 L HA 0.103 4.450 4.340 0.012 0.000 0.205 193 L C 2.827 179.704 176.870 0.010 0.000 1.075 193 L CA 0.522 55.383 54.840 0.036 0.000 0.747 193 L CB -0.301 41.803 42.059 0.076 0.000 0.903 193 L HN 0.162 nan 8.230 nan 0.000 0.435 194 I N -0.526 120.054 120.570 0.017 0.000 2.286 194 I HA -0.268 3.909 4.170 0.012 0.000 0.248 194 I C 2.395 178.501 176.117 -0.017 0.000 1.115 194 I CA 1.408 62.703 61.300 -0.008 0.000 1.392 194 I CB -0.613 37.380 38.000 -0.011 0.000 1.065 194 I HN 0.281 nan 8.210 nan 0.000 0.418 195 T N 0.733 115.285 114.554 -0.002 0.000 2.857 195 T HA -0.165 4.193 4.350 0.012 0.000 0.266 195 T C 1.884 176.576 174.700 -0.013 0.000 1.048 195 T CA 1.215 63.310 62.100 -0.008 0.000 1.139 195 T CB -0.137 68.740 68.868 0.015 0.000 0.874 195 T HN 0.353 nan 8.240 nan 0.000 0.455 196 M N 0.717 120.313 119.600 -0.007 0.000 2.099 196 M HA -0.016 4.471 4.480 0.012 0.000 0.262 196 M C 1.957 178.239 176.300 -0.030 0.000 1.067 196 M CA 1.614 56.905 55.300 -0.014 0.000 1.124 196 M CB -0.312 32.279 32.600 -0.016 0.000 1.353 196 M HN 0.203 nan 8.290 nan 0.000 0.410 197 L N -0.220 120.980 121.223 -0.038 0.000 2.127 197 L HA -0.272 4.075 4.340 0.012 0.000 0.211 197 L C 2.550 179.394 176.870 -0.044 0.000 1.089 197 L CA 1.078 55.890 54.840 -0.047 0.000 0.757 197 L CB -0.778 41.250 42.059 -0.051 0.000 0.899 197 L HN 0.520 nan 8.230 nan 0.000 0.434 198 C N -0.556 118.718 119.300 -0.043 0.000 2.489 198 C HA -0.061 4.406 4.460 0.012 0.000 0.279 198 C C 3.152 178.117 174.990 -0.041 0.000 1.266 198 C CA 0.616 59.604 59.018 -0.049 0.000 1.707 198 C CB -0.868 26.837 27.740 -0.058 0.000 2.059 198 C HN 0.620 nan 8.230 nan 0.000 0.481 199 A N 0.853 123.653 122.820 -0.034 0.000 1.892 199 A HA -0.276 4.051 4.320 0.012 0.000 0.218 199 A C 2.049 179.622 177.584 -0.018 0.000 1.188 199 A CA 2.544 54.567 52.037 -0.023 0.000 0.631 199 A CB -0.571 18.425 19.000 -0.007 0.000 0.822 199 A HN 0.600 nan 8.150 nan 0.000 0.447 200 K N 0.121 120.508 120.400 -0.022 0.000 2.097 200 K HA 0.080 4.408 4.320 0.012 0.000 0.205 200 K C 1.840 178.425 176.600 -0.026 0.000 1.050 200 K CA 1.572 57.845 56.287 -0.023 0.000 0.938 200 K CB -0.521 31.960 32.500 -0.031 0.000 0.718 200 K HN 0.309 nan 8.250 nan 0.000 0.442 201 A N 0.170 122.971 122.820 -0.032 0.000 2.067 201 A HA 0.083 4.410 4.320 0.012 0.000 0.219 201 A C 2.095 179.662 177.584 -0.028 0.000 1.158 201 A CA 1.466 53.484 52.037 -0.032 0.000 0.661 201 A CB -0.625 18.352 19.000 -0.038 0.000 0.801 201 A HN 0.412 nan 8.150 nan 0.000 0.452 202 A N -1.810 120.993 122.820 -0.027 0.000 2.251 202 A HA 0.432 4.760 4.320 0.012 0.000 0.209 202 A C 1.677 179.251 177.584 -0.017 0.000 1.187 202 A CA 1.063 53.085 52.037 -0.025 0.000 0.823 202 A CB -0.763 18.218 19.000 -0.031 0.000 0.846 202 A HN 1.790 nan 8.150 nan 0.000 0.486 203 G N -1.555 107.237 108.800 -0.013 0.000 2.136 203 G HA2 0.087 4.055 3.960 0.012 0.000 0.242 203 G HA3 0.087 4.055 3.960 0.012 0.000 0.242 203 G C 0.418 175.319 174.900 0.002 0.000 0.989 203 G CA 0.278 45.374 45.100 -0.006 0.000 0.682 203 G HN 1.582 nan 8.290 nan 0.000 0.522 204 A N -0.578 122.245 122.820 0.005 0.000 2.498 204 A HA 0.624 4.951 4.320 0.012 0.000 0.239 204 A C 0.973 178.578 177.584 0.035 0.000 1.068 204 A CA 0.846 52.897 52.037 0.023 0.000 0.766 204 A CB 0.016 19.033 19.000 0.029 0.000 1.003 204 A HN 2.196 nan 8.150 nan 0.000 0.497 205 C N 1.113 120.448 119.300 0.057 0.000 3.181 205 C HA 0.770 5.238 4.460 0.012 0.000 0.362 205 C C -3.024 172.037 174.990 0.118 0.000 1.125 205 C CA -1.547 57.514 59.018 0.072 0.000 1.265 205 C CB 1.204 28.968 27.740 0.041 0.000 1.632 205 C HN 0.719 nan 8.230 nan 0.000 0.525 206 P HA 0.397 nan 4.420 nan 0.000 0.275 206 P C -1.033 176.360 177.300 0.154 0.000 1.266 206 P CA -0.270 62.910 63.100 0.134 0.000 0.793 206 P CB 0.872 32.640 31.700 0.114 0.000 1.074 207 L N 0.421 121.632 121.223 -0.021 0.000 2.333 207 L HA 0.436 4.783 4.340 0.012 0.000 0.280 207 L C -0.915 175.812 176.870 -0.238 0.000 1.004 207 L CA -0.941 53.872 54.840 -0.046 0.000 0.820 207 L CB 1.854 43.896 42.059 -0.029 0.000 1.247 207 L HN 0.045 nan 8.230 nan 0.000 0.416 208 V N 5.671 125.412 119.914 -0.288 0.000 2.531 208 V HA 0.474 4.602 4.120 0.012 0.000 0.301 208 V C -0.388 175.647 176.094 -0.098 0.000 1.034 208 V CA -0.514 61.579 62.300 -0.345 0.000 0.865 208 V CB 2.378 33.739 31.823 -0.770 0.000 0.995 208 V HN 0.574 nan 8.190 nan 0.000 0.424 209 I N 4.441 124.981 120.570 -0.051 0.000 2.474 209 I HA 0.737 4.914 4.170 0.012 0.000 0.294 209 I C 0.169 176.315 176.117 0.049 0.000 1.005 209 I CA 0.019 61.326 61.300 0.012 0.000 1.113 209 I CB 2.268 40.275 38.000 0.012 0.000 1.289 209 I HN 0.842 nan 8.210 nan 0.000 0.436 210 T N 2.651 117.252 114.554 0.079 0.000 2.912 210 T HA 0.598 4.955 4.350 0.012 0.000 0.288 210 T C -0.883 173.876 174.700 0.098 0.000 1.030 210 T CA -0.618 61.556 62.100 0.124 0.000 1.020 210 T CB 1.996 70.960 68.868 0.160 0.000 1.056 210 T HN 0.626 nan 8.240 nan 0.000 0.480 211 D N 0.577 121.033 120.400 0.092 0.000 2.671 211 D HA 0.307 4.954 4.640 0.012 0.000 0.273 211 D C 0.286 176.620 176.300 0.056 0.000 1.264 211 D CA -0.650 53.394 54.000 0.074 0.000 0.788 211 D CB 2.522 43.363 40.800 0.068 0.000 1.324 211 D HN 0.535 nan 8.370 nan 0.000 0.424 212 I N 0.244 120.845 120.570 0.051 0.000 2.703 212 I HA -0.040 4.137 4.170 0.012 0.000 0.259 212 I C 0.462 176.596 176.117 0.028 0.000 1.151 212 I CA 0.419 61.741 61.300 0.037 0.000 1.470 212 I CB 0.404 38.430 38.000 0.042 0.000 1.112 212 I HN 0.221 nan 8.210 nan 0.000 0.437 213 D N 0.652 121.074 120.400 0.037 0.000 2.347 213 D HA 0.034 4.681 4.640 0.012 0.000 0.235 213 D C 0.845 177.166 176.300 0.035 0.000 1.149 213 D CA 0.041 54.062 54.000 0.035 0.000 0.850 213 D CB 1.319 42.145 40.800 0.043 0.000 1.061 213 D HN 0.143 nan 8.370 nan 0.000 0.487 214 E N 1.928 122.143 120.200 0.024 0.000 2.204 214 E HA -0.046 4.311 4.350 0.012 0.000 0.195 214 E C 2.003 178.627 176.600 0.040 0.000 0.990 214 E CA 1.041 57.455 56.400 0.023 0.000 0.821 214 E CB -0.033 29.673 29.700 0.011 0.000 0.750 214 E HN 0.641 nan 8.360 nan 0.000 0.477 215 G N 1.678 110.503 108.800 0.042 0.000 2.480 215 G HA2 -0.310 3.658 3.960 0.012 0.000 0.216 215 G HA3 -0.310 3.658 3.960 0.012 0.000 0.216 215 G C 1.510 176.463 174.900 0.089 0.000 1.200 215 G CA 0.736 45.867 45.100 0.052 0.000 0.782 215 G HN 0.083 nan 8.290 nan 0.000 0.554 216 R N 0.207 120.760 120.500 0.090 0.000 2.096 216 R HA 0.065 4.412 4.340 0.012 0.000 0.235 216 R C 2.627 179.018 176.300 0.151 0.000 1.127 216 R CA 0.579 56.763 56.100 0.140 0.000 0.968 216 R CB -0.918 29.449 30.300 0.111 0.000 0.861 216 R HN 0.379 nan 8.270 nan 0.000 0.440 217 L N 0.727 122.007 121.223 0.095 0.000 2.046 217 L HA -0.173 4.174 4.340 0.012 0.000 0.208 217 L C 2.578 179.489 176.870 0.068 0.000 1.077 217 L CA 1.476 56.356 54.840 0.067 0.000 0.747 217 L CB -0.402 41.681 42.059 0.039 0.000 0.896 217 L HN 0.152 nan 8.230 nan 0.000 0.432 218 K N -0.453 119.999 120.400 0.086 0.000 2.026 218 K HA -0.208 4.120 4.320 0.012 0.000 0.208 218 K C 2.026 178.704 176.600 0.130 0.000 1.048 218 K CA 1.426 57.764 56.287 0.084 0.000 0.929 218 K CB -0.243 32.305 32.500 0.079 0.000 0.713 218 K HN -0.004 nan 8.250 nan 0.000 0.439 219 F N 1.383 121.336 119.950 0.005 0.000 2.065 219 F HA -0.263 4.271 4.527 0.012 0.000 0.298 219 F C 2.026 177.827 175.800 0.002 0.000 1.112 219 F CA 1.546 59.550 58.000 0.005 0.000 1.212 219 F CB -0.943 38.064 39.000 0.012 0.000 0.975 219 F HN 0.093 nan 8.300 nan 0.000 0.476 220 A N -0.054 122.745 122.820 -0.036 0.000 1.896 220 A HA -0.380 3.948 4.320 0.012 0.000 0.220 220 A C 2.324 179.811 177.584 -0.162 0.000 1.206 220 A CA 2.552 54.511 52.037 -0.130 0.000 0.647 220 A CB -1.147 17.842 19.000 -0.017 0.000 0.828 220 A HN 0.477 nan 8.150 nan 0.000 0.455 221 K N -0.598 119.749 120.400 -0.090 0.000 2.097 221 K HA -0.168 4.159 4.320 0.012 0.000 0.206 221 K C 2.014 178.549 176.600 -0.108 0.000 1.049 221 K CA 1.626 57.864 56.287 -0.080 0.000 0.933 221 K CB -0.154 32.321 32.500 -0.041 0.000 0.717 221 K HN 0.681 nan 8.250 nan 0.000 0.442 222 E N 0.261 120.381 120.200 -0.133 0.000 2.051 222 E HA -0.197 4.160 4.350 0.012 0.000 0.192 222 E C 1.985 178.469 176.600 -0.194 0.000 0.991 222 E CA 1.683 58.003 56.400 -0.134 0.000 0.799 222 E CB -0.188 29.455 29.700 -0.094 0.000 0.748 222 E HN 0.542 nan 8.360 nan 0.000 0.449 223 I N -2.453 117.916 120.570 -0.336 0.000 2.876 223 I HA 0.045 4.222 4.170 0.012 0.000 0.264 223 I C 0.941 176.946 176.117 -0.187 0.000 1.204 223 I CA 0.299 61.417 61.300 -0.305 0.000 1.485 223 I CB 0.493 38.206 38.000 -0.478 0.000 1.103 223 I HN -0.049 nan 8.210 nan 0.000 0.446 224 C N 2.659 121.861 119.300 -0.164 0.000 3.287 224 C HA 0.507 4.974 4.460 0.012 0.000 0.260 224 C C -1.651 173.287 174.990 -0.087 0.000 1.133 224 C CA -1.188 57.765 59.018 -0.108 0.000 1.402 224 C CB 0.271 27.952 27.740 -0.098 0.000 1.832 224 C HN 0.183 nan 8.230 nan 0.000 0.509 225 P HA -0.079 nan 4.420 nan 0.000 0.222 225 P C 1.005 178.275 177.300 -0.048 0.000 1.147 225 P CA 1.424 64.490 63.100 -0.057 0.000 0.790 225 P CB 0.328 31.999 31.700 -0.047 0.000 0.780 226 E N -0.985 119.186 120.200 -0.048 0.000 2.285 226 E HA -0.017 4.340 4.350 0.012 0.000 0.194 226 E C 0.551 177.121 176.600 -0.050 0.000 0.997 226 E CA 0.184 56.559 56.400 -0.042 0.000 0.845 226 E CB -0.533 29.146 29.700 -0.035 0.000 0.782 226 E HN 0.045 nan 8.360 nan 0.000 0.491 227 V N 1.343 121.222 119.914 -0.058 0.000 2.999 227 V HA -0.003 4.124 4.120 0.012 0.000 0.307 227 V C 0.441 176.489 176.094 -0.077 0.000 1.084 227 V CA -0.336 61.922 62.300 -0.070 0.000 1.155 227 V CB 1.054 32.838 31.823 -0.065 0.000 0.975 227 V HN -0.104 nan 8.190 nan 0.000 0.490 228 V N 3.331 123.179 119.914 -0.110 0.000 2.472 228 V HA 0.465 4.593 4.120 0.012 0.000 0.290 228 V C 0.443 176.491 176.094 -0.077 0.000 1.037 228 V CA -0.405 61.833 62.300 -0.103 0.000 0.908 228 V CB 1.656 33.385 31.823 -0.156 0.000 0.985 228 V HN 1.095 nan 8.190 nan 0.000 0.454 229 T N 0.778 115.312 114.554 -0.032 0.000 2.929 229 T HA 0.524 4.882 4.350 0.012 0.000 0.284 229 T C -0.607 174.126 174.700 0.055 0.000 1.014 229 T CA -0.577 61.525 62.100 0.004 0.000 1.051 229 T CB 1.512 70.381 68.868 0.001 0.000 1.028 229 T HN 0.804 nan 8.240 nan 0.000 0.485 230 H N 1.170 120.220 119.070 -0.033 0.000 3.018 230 H HA 0.344 4.908 4.556 0.013 0.000 0.334 230 H C -1.112 174.216 175.328 -0.000 0.000 0.983 230 H CA -0.634 55.402 56.048 -0.020 0.000 1.363 230 H CB 1.669 31.417 29.762 -0.024 0.000 1.668 230 H HN 0.746 nan 8.280 nan 0.000 0.513 231 K N 4.488 124.690 120.400 -0.330 0.000 2.276 231 K HA 0.215 4.543 4.320 0.012 0.000 0.283 231 K C -0.240 176.213 176.600 -0.244 0.000 1.044 231 K CA -0.584 55.588 56.287 -0.191 0.000 0.944 231 K CB 0.879 33.290 32.500 -0.148 0.000 1.012 231 K HN 0.377 nan 8.250 nan 0.000 0.472 232 V N 3.236 123.127 119.914 -0.038 0.000 2.408 232 V HA 0.309 4.436 4.120 0.012 0.000 0.267 232 V C -0.538 175.556 176.094 0.001 0.000 1.047 232 V CA -0.413 61.908 62.300 0.035 0.000 0.937 232 V CB 1.118 33.007 31.823 0.110 0.000 0.999 232 V HN 0.690 nan 8.190 nan 0.000 0.472 233 E N 4.576 124.775 120.200 -0.001 0.000 2.231 233 E HA 0.390 4.747 4.350 0.012 0.000 0.277 233 E C -0.129 176.480 176.600 0.015 0.000 0.999 233 E CA -0.723 55.675 56.400 -0.004 0.000 0.827 233 E CB 1.537 31.225 29.700 -0.021 0.000 1.101 233 E HN 0.687 nan 8.360 nan 0.000 0.393 234 R N 2.294 122.800 120.500 0.009 0.000 3.072 234 R HA 0.029 4.376 4.340 0.012 0.000 0.220 234 R C -0.132 176.169 176.300 0.002 0.000 1.627 234 R CA 0.241 56.347 56.100 0.009 0.000 1.079 234 R CB -0.704 29.600 30.300 0.007 0.000 1.217 234 R HN 0.199 nan 8.270 nan 0.000 0.615 235 L N -0.109 121.116 121.223 0.003 0.000 2.298 235 L HA 0.358 4.706 4.340 0.012 0.000 0.268 235 L C 0.571 177.421 176.870 -0.033 0.000 1.010 235 L CA -0.796 54.035 54.840 -0.015 0.000 0.812 235 L CB 1.664 43.716 42.059 -0.011 0.000 1.331 235 L HN 0.304 nan 8.230 nan 0.000 0.450 236 S N 0.034 115.694 115.700 -0.067 0.000 2.585 236 S HA 0.284 4.762 4.470 0.012 0.000 0.273 236 S C 1.157 175.660 174.600 -0.161 0.000 1.339 236 S CA -0.117 58.020 58.200 -0.106 0.000 1.028 236 S CB 1.307 64.422 63.200 -0.143 0.000 0.906 236 S HN 0.749 nan 8.310 nan 0.000 0.528 237 A N 1.660 124.379 122.820 -0.168 0.000 1.915 237 A HA -0.259 4.069 4.320 0.012 0.000 0.220 237 A C 2.149 179.422 177.584 -0.518 0.000 1.198 237 A CA 2.230 54.140 52.037 -0.212 0.000 0.647 237 A CB -1.449 17.506 19.000 -0.075 0.000 0.825 237 A HN 1.044 nan 8.150 nan 0.000 0.456 238 E N -0.924 118.700 120.200 -0.960 0.000 2.077 238 E HA -0.227 4.130 4.350 0.012 0.000 0.193 238 E C 1.917 178.242 176.600 -0.459 0.000 0.989 238 E CA 1.327 57.033 56.400 -1.156 0.000 0.800 238 E CB -0.070 28.789 29.700 -1.401 0.000 0.746 238 E HN 0.594 nan 8.360 nan 0.000 0.452 239 E N 0.365 120.383 120.200 -0.303 0.000 2.047 239 E HA -0.102 4.255 4.350 0.012 0.000 0.191 239 E C 2.265 178.823 176.600 -0.069 0.000 0.987 239 E CA 1.112 57.426 56.400 -0.145 0.000 0.799 239 E CB -0.386 29.253 29.700 -0.103 0.000 0.752 239 E HN 0.175 nan 8.360 nan 0.000 0.449 240 S N 1.521 117.188 115.700 -0.054 0.000 2.402 240 S HA -0.200 4.278 4.470 0.012 0.000 0.233 240 S C 2.075 176.673 174.600 -0.004 0.000 1.030 240 S CA 1.243 59.453 58.200 0.016 0.000 1.003 240 S CB -0.257 62.964 63.200 0.035 0.000 0.813 240 S HN 0.400 nan 8.310 nan 0.000 0.477 241 A N 1.680 124.489 122.820 -0.019 0.000 1.897 241 A HA -0.027 4.301 4.320 0.012 0.000 0.215 241 A C 2.110 179.714 177.584 0.033 0.000 1.181 241 A CA 1.227 53.286 52.037 0.036 0.000 0.620 241 A CB -0.386 18.690 19.000 0.127 0.000 0.821 241 A HN 0.416 nan 8.150 nan 0.000 0.443 242 K N -0.167 120.242 120.400 0.013 0.000 2.057 242 K HA -0.132 4.196 4.320 0.012 0.000 0.207 242 K C 2.019 178.644 176.600 0.041 0.000 1.049 242 K CA 1.396 57.700 56.287 0.029 0.000 0.931 242 K CB -0.080 32.425 32.500 0.008 0.000 0.714 242 K HN 0.254 nan 8.250 nan 0.000 0.440 243 K N 0.827 121.254 120.400 0.045 0.000 2.025 243 K HA -0.095 4.232 4.320 0.012 0.000 0.207 243 K C 2.155 178.756 176.600 0.001 0.000 1.049 243 K CA 1.178 57.523 56.287 0.096 0.000 0.933 243 K CB -0.377 32.264 32.500 0.235 0.000 0.714 243 K HN 0.183 nan 8.250 nan 0.000 0.438 244 I N 1.100 121.570 120.570 -0.166 0.000 2.118 244 I HA -0.302 3.876 4.170 0.012 0.000 0.241 244 I C 2.365 178.530 176.117 0.080 0.000 1.070 244 I CA 1.189 62.349 61.300 -0.234 0.000 1.327 244 I CB -0.512 37.408 38.000 -0.133 0.000 1.034 244 I HN -0.138 nan 8.210 nan 0.000 0.405 245 V N 0.608 120.594 119.914 0.119 0.000 2.392 245 V HA -0.297 3.830 4.120 0.012 0.000 0.249 245 V C 2.370 178.565 176.094 0.168 0.000 1.059 245 V CA 1.884 64.287 62.300 0.172 0.000 1.051 245 V CB -0.739 31.137 31.823 0.089 0.000 0.658 245 V HN 0.449 nan 8.190 nan 0.000 0.455 246 E N 0.493 120.757 120.200 0.106 0.000 2.038 246 E HA -0.217 4.140 4.350 0.012 0.000 0.195 246 E C 2.352 179.003 176.600 0.084 0.000 1.000 246 E CA 1.825 58.278 56.400 0.089 0.000 0.803 246 E CB -0.284 29.463 29.700 0.078 0.000 0.750 246 E HN 0.628 nan 8.360 nan 0.000 0.448 247 S N 0.549 116.285 115.700 0.060 0.000 2.440 247 S HA -0.158 4.320 4.470 0.012 0.000 0.240 247 S C 1.375 175.918 174.600 -0.095 0.000 1.014 247 S CA 0.924 59.111 58.200 -0.022 0.000 0.980 247 S CB -0.272 62.883 63.200 -0.075 0.000 0.775 247 S HN 0.185 nan 8.310 nan 0.000 0.499 248 F N 1.968 121.919 119.950 0.002 0.000 2.804 248 F HA 0.310 4.845 4.527 0.014 0.000 0.303 248 F C 1.823 177.627 175.800 0.007 0.000 1.154 248 F CA 0.204 58.205 58.000 0.002 0.000 1.401 248 F CB -0.649 38.349 39.000 -0.003 0.000 1.106 248 F HN 0.352 nan 8.300 nan 0.000 0.568 249 G N 0.511 109.393 108.800 0.136 0.000 2.509 249 G HA2 -0.291 3.676 3.960 0.012 0.000 0.259 249 G HA3 -0.291 3.676 3.960 0.012 0.000 0.259 249 G C 1.250 176.214 174.900 0.106 0.000 1.169 249 G CA -0.222 44.937 45.100 0.097 0.000 0.953 249 G HN 0.466 nan 8.290 nan 0.000 0.563 250 G N 0.112 108.961 108.800 0.082 0.000 2.650 250 G HA2 0.410 4.377 3.960 0.012 0.000 0.214 250 G HA3 0.410 4.377 3.960 0.012 0.000 0.214 250 G C 0.955 175.891 174.900 0.061 0.000 1.136 250 G CA 0.778 45.917 45.100 0.066 0.000 0.789 250 G HN 0.887 nan 8.290 nan 0.000 0.536 251 I N 0.962 121.576 120.570 0.075 0.000 2.575 251 I HA 0.193 4.371 4.170 0.012 0.000 0.285 251 I C -0.129 175.915 176.117 -0.121 0.000 1.085 251 I CA -0.360 60.937 61.300 -0.004 0.000 1.403 251 I CB 1.015 39.014 38.000 -0.001 0.000 1.409 251 I HN 0.047 nan 8.210 nan 0.000 0.557 252 E N 6.929 127.032 120.200 -0.163 0.000 2.259 252 E HA 0.262 4.620 4.350 0.012 0.000 0.281 252 E C -2.251 174.090 176.600 -0.431 0.000 1.027 252 E CA -1.841 54.414 56.400 -0.241 0.000 0.838 252 E CB 0.621 30.261 29.700 -0.101 0.000 1.066 252 E HN 0.365 nan 8.360 nan 0.000 0.401 253 P HA -0.064 nan 4.420 nan 0.000 0.269 253 P C -0.250 176.884 177.300 -0.277 0.000 1.209 253 P CA 0.169 62.872 63.100 -0.662 0.000 0.776 253 P CB 1.095 32.439 31.700 -0.594 0.000 0.876 254 A N 2.964 125.670 122.820 -0.190 0.000 2.016 254 A HA 0.158 4.485 4.320 0.012 0.000 0.217 254 A C 0.767 178.308 177.584 -0.072 0.000 1.162 254 A CA 1.182 53.159 52.037 -0.101 0.000 0.662 254 A CB -0.070 18.889 19.000 -0.067 0.000 0.812 254 A HN 0.437 nan 8.150 nan 0.000 0.450 255 V N -1.014 118.864 119.914 -0.061 0.000 2.851 255 V HA 0.628 4.756 4.120 0.012 0.000 0.307 255 V C -0.616 175.483 176.094 0.008 0.000 1.129 255 V CA -0.486 61.801 62.300 -0.022 0.000 0.932 255 V CB 1.545 33.359 31.823 -0.016 0.000 1.024 255 V HN 0.462 nan 8.190 nan 0.000 0.426 256 A N 5.123 127.959 122.820 0.028 0.000 2.287 256 A HA 0.898 5.226 4.320 0.012 0.000 0.317 256 A C -1.000 176.636 177.584 0.086 0.000 1.220 256 A CA -0.428 51.644 52.037 0.059 0.000 0.835 256 A CB 0.697 19.726 19.000 0.049 0.000 1.180 256 A HN 0.790 nan 8.150 nan 0.000 0.500 257 L N 2.350 123.629 121.223 0.094 0.000 2.257 257 L HA 0.393 4.741 4.340 0.012 0.000 0.290 257 L C 0.308 177.249 176.870 0.118 0.000 1.044 257 L CA -0.188 54.727 54.840 0.126 0.000 0.810 257 L CB 1.239 43.345 42.059 0.077 0.000 1.193 257 L HN 0.608 nan 8.230 nan 0.000 0.425 258 E N 2.581 122.859 120.200 0.130 0.000 2.081 258 E HA 0.254 4.611 4.350 0.012 0.000 0.276 258 E C -0.893 175.769 176.600 0.103 0.000 0.950 258 E CA -0.201 56.256 56.400 0.095 0.000 0.776 258 E CB 1.366 31.100 29.700 0.057 0.000 1.094 258 E HN 0.648 nan 8.360 nan 0.000 0.402 259 C N 2.814 122.171 119.300 0.096 0.000 2.741 259 C HA 0.178 4.645 4.460 0.012 0.000 0.267 259 C C 1.572 176.615 174.990 0.089 0.000 1.549 259 C CA 0.021 59.097 59.018 0.097 0.000 1.772 259 C CB -1.058 26.738 27.740 0.094 0.000 2.962 259 C HN 0.749 nan 8.230 nan 0.000 0.514 260 T N -3.959 110.646 114.554 0.084 0.000 2.987 260 T HA 0.335 4.693 4.350 0.012 0.000 0.248 260 T C 1.657 176.403 174.700 0.077 0.000 0.997 260 T CA 1.166 63.315 62.100 0.081 0.000 1.013 260 T CB -0.008 68.907 68.868 0.078 0.000 1.077 260 T HN 0.965 nan 8.240 nan 0.000 0.483 261 G N 1.174 110.019 108.800 0.076 0.000 2.153 261 G HA2 -0.193 3.774 3.960 0.012 0.000 0.252 261 G HA3 -0.193 3.774 3.960 0.012 0.000 0.252 261 G C 0.004 174.944 174.900 0.066 0.000 0.994 261 G CA 0.194 45.337 45.100 0.072 0.000 0.698 261 G HN 0.807 nan 8.290 nan 0.000 0.521 262 V N 0.427 120.381 119.914 0.068 0.000 2.398 262 V HA 0.358 4.486 4.120 0.012 0.000 0.286 262 V C 1.559 177.692 176.094 0.065 0.000 1.026 262 V CA 0.330 62.667 62.300 0.062 0.000 0.868 262 V CB 1.653 33.514 31.823 0.063 0.000 0.982 262 V HN 0.524 nan 8.190 nan 0.000 0.443 263 E N 3.510 123.746 120.200 0.060 0.000 2.068 263 E HA -0.281 4.076 4.350 0.012 0.000 0.207 263 E C 2.016 178.660 176.600 0.073 0.000 1.032 263 E CA 2.378 58.817 56.400 0.064 0.000 0.839 263 E CB 0.050 29.782 29.700 0.053 0.000 0.758 263 E HN 0.883 nan 8.360 nan 0.000 0.457 264 S N -0.401 115.339 115.700 0.066 0.000 2.447 264 S HA -0.099 4.378 4.470 0.012 0.000 0.233 264 S C 2.083 176.729 174.600 0.078 0.000 1.006 264 S CA 1.165 59.406 58.200 0.069 0.000 0.957 264 S CB -0.027 63.205 63.200 0.054 0.000 0.773 264 S HN 0.236 nan 8.310 nan 0.000 0.507 265 S N 1.611 117.357 115.700 0.077 0.000 2.371 265 S HA 0.087 4.565 4.470 0.012 0.000 0.224 265 S C 1.775 176.426 174.600 0.086 0.000 1.029 265 S CA 0.852 59.101 58.200 0.081 0.000 0.978 265 S CB -0.601 62.646 63.200 0.078 0.000 0.833 265 S HN 0.602 nan 8.310 nan 0.000 0.466 266 I N 1.892 122.511 120.570 0.083 0.000 2.163 266 I HA -0.183 3.995 4.170 0.012 0.000 0.243 266 I C 2.868 179.048 176.117 0.104 0.000 1.085 266 I CA 1.213 62.560 61.300 0.079 0.000 1.347 266 I CB -0.682 37.366 38.000 0.079 0.000 1.044 266 I HN 0.376 nan 8.210 nan 0.000 0.408 267 A N 0.986 123.882 122.820 0.127 0.000 1.865 267 A HA -0.221 4.106 4.320 0.012 0.000 0.217 267 A C 2.588 180.330 177.584 0.263 0.000 1.191 267 A CA 2.170 54.322 52.037 0.192 0.000 0.623 267 A CB -1.047 18.062 19.000 0.183 0.000 0.826 267 A HN 0.445 nan 8.150 nan 0.000 0.444 268 A N -0.215 122.714 122.820 0.182 0.000 1.917 268 A HA 0.068 4.396 4.320 0.012 0.000 0.219 268 A C 2.516 180.210 177.584 0.183 0.000 1.182 268 A CA 2.431 54.569 52.037 0.168 0.000 0.633 268 A CB -1.101 17.955 19.000 0.093 0.000 0.819 268 A HN 1.186 nan 8.150 nan 0.000 0.448 269 A N -0.185 122.714 122.820 0.132 0.000 1.883 269 A HA -0.137 4.190 4.320 0.012 0.000 0.217 269 A C 2.116 179.751 177.584 0.084 0.000 1.186 269 A CA 1.679 53.773 52.037 0.094 0.000 0.624 269 A CB -0.626 18.413 19.000 0.064 0.000 0.822 269 A HN 0.505 nan 8.150 nan 0.000 0.444 270 I N -2.693 117.932 120.570 0.091 0.000 2.286 270 I HA -0.277 3.900 4.170 0.012 0.000 0.248 270 I C 2.318 178.430 176.117 -0.009 0.000 1.115 270 I CA 1.239 62.545 61.300 0.011 0.000 1.392 270 I CB -0.234 37.759 38.000 -0.012 0.000 1.065 270 I HN 0.540 nan 8.210 nan 0.000 0.418 271 W N 0.223 121.521 121.300 -0.003 0.000 2.436 271 W HA -0.019 4.650 4.660 0.015 0.000 0.284 271 W C 2.633 179.146 176.519 -0.010 0.000 1.225 271 W CA 1.188 58.532 57.345 -0.002 0.000 1.271 271 W CB -0.365 29.100 29.460 0.008 0.000 1.114 271 W HN 0.027 nan 8.180 nan 0.000 0.559 272 A N 0.310 123.256 122.820 0.209 0.000 1.897 272 A HA -0.012 4.315 4.320 0.012 0.000 0.215 272 A C 1.306 178.901 177.584 0.018 0.000 1.181 272 A CA 1.255 53.357 52.037 0.109 0.000 0.620 272 A CB -1.494 17.558 19.000 0.087 0.000 0.821 272 A HN 0.027 nan 8.150 nan 0.000 0.443 273 V N -0.635 119.272 119.914 -0.012 0.000 3.287 273 V HA 0.209 4.337 4.120 0.012 0.000 0.306 273 V C 0.496 176.553 176.094 -0.061 0.000 1.103 273 V CA -0.527 61.732 62.300 -0.068 0.000 1.159 273 V CB 0.043 31.826 31.823 -0.067 0.000 1.036 273 V HN 0.703 nan 8.190 nan 0.000 0.487 274 K N 1.981 122.338 120.400 -0.071 0.000 2.156 274 K HA 0.187 4.514 4.320 0.012 0.000 0.242 274 K C -0.124 176.481 176.600 0.008 0.000 1.033 274 K CA -0.552 55.724 56.287 -0.017 0.000 0.878 274 K CB 0.218 32.709 32.500 -0.015 0.000 1.057 274 K HN 0.646 nan 8.250 nan 0.000 0.505 275 F N 0.687 120.600 119.950 -0.062 0.000 2.602 275 F HA 0.156 4.690 4.527 0.012 0.000 0.385 275 F C 1.283 177.050 175.800 -0.054 0.000 1.063 275 F CA 1.799 59.763 58.000 -0.061 0.000 1.233 275 F CB -0.117 38.852 39.000 -0.052 0.000 1.067 275 F HN 0.926 nan 8.300 nan 0.000 0.564 276 G N 3.601 112.072 108.800 -0.547 0.000 2.143 276 G HA2 -0.206 3.762 3.960 0.012 0.000 0.249 276 G HA3 -0.206 3.762 3.960 0.012 0.000 0.249 276 G C 0.509 175.311 174.900 -0.164 0.000 0.981 276 G CA -0.071 44.837 45.100 -0.320 0.000 0.665 276 G HN 1.254 nan 8.290 nan 0.000 0.528 277 G N -0.600 108.107 108.800 -0.156 0.000 2.634 277 G HA2 0.503 4.470 3.960 0.012 0.000 0.255 277 G HA3 0.503 4.470 3.960 0.012 0.000 0.255 277 G C -0.029 174.813 174.900 -0.096 0.000 1.205 277 G CA 0.330 45.369 45.100 -0.102 0.000 0.884 277 G HN 0.600 nan 8.290 nan 0.000 0.549 278 K N -0.898 119.466 120.400 -0.061 0.000 2.259 278 K HA 0.579 4.906 4.320 0.012 0.000 0.249 278 K C -1.367 175.217 176.600 -0.027 0.000 0.942 278 K CA -0.688 55.575 56.287 -0.041 0.000 0.816 278 K CB 2.189 34.688 32.500 -0.002 0.000 1.155 278 K HN 0.206 nan 8.250 nan 0.000 0.428 279 V N 5.233 125.118 119.914 -0.049 0.000 2.349 279 V HA 0.338 4.465 4.120 0.012 0.000 0.284 279 V C -1.085 174.955 176.094 -0.089 0.000 1.014 279 V CA -0.707 61.563 62.300 -0.050 0.000 0.826 279 V CB 0.655 32.429 31.823 -0.080 0.000 1.009 279 V HN 0.675 nan 8.190 nan 0.000 0.431 280 F N 5.388 125.252 119.950 -0.143 0.000 2.420 280 F HA 0.714 5.244 4.527 0.006 0.000 0.342 280 F C -0.226 175.490 175.800 -0.141 0.000 1.113 280 F CA -0.425 57.477 58.000 -0.164 0.000 1.059 280 F CB 1.631 40.575 39.000 -0.094 0.000 1.128 280 F HN 0.233 nan 8.300 nan 0.000 0.475 281 V N 8.625 128.182 119.914 -0.594 0.000 2.349 281 V HA 0.232 4.360 4.120 0.012 0.000 0.284 281 V C 0.638 176.653 176.094 -0.132 0.000 1.014 281 V CA -0.268 61.877 62.300 -0.259 0.000 0.826 281 V CB 1.080 32.726 31.823 -0.295 0.000 1.009 281 V HN 0.874 nan 8.190 nan 0.000 0.431 282 I N 2.574 123.201 120.570 0.096 0.000 2.867 282 I HA 0.169 4.346 4.170 0.012 0.000 0.265 282 I C 1.839 178.026 176.117 0.117 0.000 1.162 282 I CA 0.661 62.063 61.300 0.169 0.000 1.471 282 I CB -0.006 38.129 38.000 0.226 0.000 1.123 282 I HN 0.725 nan 8.210 nan 0.000 0.440 283 G N 1.156 110.016 108.800 0.100 0.000 2.699 283 G HA2 0.327 4.295 3.960 0.012 0.000 0.246 283 G HA3 0.327 4.295 3.960 0.012 0.000 0.246 283 G C -0.693 174.254 174.900 0.079 0.000 1.219 283 G CA 0.054 45.206 45.100 0.087 0.000 0.866 283 G HN -0.006 nan 8.290 nan 0.000 0.572 284 V N 0.276 120.222 119.914 0.053 0.000 2.752 284 V HA 0.733 4.860 4.120 0.012 0.000 0.302 284 V C 0.546 176.640 176.094 -0.001 0.000 1.133 284 V CA 0.355 62.668 62.300 0.023 0.000 0.919 284 V CB 1.522 33.350 31.823 0.009 0.000 1.026 284 V HN 1.337 nan 8.190 nan 0.000 0.429 285 G N 3.915 112.710 108.800 -0.009 0.000 3.100 285 G HA2 0.397 4.364 3.960 0.012 0.000 0.174 285 G HA3 0.397 4.364 3.960 0.012 0.000 0.174 285 G C -0.796 174.091 174.900 -0.023 0.000 1.136 285 G CA -0.478 44.618 45.100 -0.006 0.000 0.881 285 G HN 0.420 nan 8.290 nan 0.000 0.616 286 K N 0.715 121.108 120.400 -0.012 0.000 2.336 286 K HA 0.138 4.466 4.320 0.012 0.000 0.262 286 K C 1.173 177.749 176.600 -0.041 0.000 0.992 286 K CA -0.393 55.880 56.287 -0.023 0.000 0.927 286 K CB 0.649 33.142 32.500 -0.012 0.000 0.956 286 K HN 0.337 nan 8.250 nan 0.000 0.495 287 N N 1.339 120.011 118.700 -0.047 0.000 2.223 287 N HA -0.117 4.630 4.740 0.012 0.000 0.185 287 N C -0.390 175.076 175.510 -0.073 0.000 1.016 287 N CA 1.141 54.152 53.050 -0.064 0.000 0.863 287 N CB 0.256 38.707 38.487 -0.059 0.000 0.983 287 N HN 0.480 nan 8.380 nan 0.000 0.429 288 E N -0.761 119.406 120.200 -0.055 0.000 2.314 288 E HA 0.484 4.842 4.350 0.012 0.000 0.272 288 E C -0.609 175.972 176.600 -0.031 0.000 0.884 288 E CA -0.567 55.800 56.400 -0.055 0.000 0.753 288 E CB 2.546 32.215 29.700 -0.052 0.000 1.213 288 E HN 0.125 nan 8.360 nan 0.000 0.432 289 I N -1.622 118.935 120.570 -0.023 0.000 3.294 289 I HA 0.592 4.769 4.170 0.012 0.000 0.311 289 I C -0.930 175.193 176.117 0.010 0.000 1.111 289 I CA -1.158 60.145 61.300 0.005 0.000 0.976 289 I CB 1.817 39.833 38.000 0.027 0.000 1.260 289 I HN 0.380 nan 8.210 nan 0.000 0.474 290 Q N 1.594 121.412 119.800 0.031 0.000 2.337 290 Q HA 0.589 4.936 4.340 0.012 0.000 0.266 290 Q C -1.721 174.320 176.000 0.068 0.000 1.023 290 Q CA -0.710 55.117 55.803 0.039 0.000 0.829 290 Q CB 1.861 30.625 28.738 0.043 0.000 1.306 290 Q HN 0.580 nan 8.270 nan 0.000 0.449 291 I N 5.413 126.028 120.570 0.074 0.000 2.433 291 I HA 0.347 4.524 4.170 0.012 0.000 0.292 291 I C -2.121 174.081 176.117 0.142 0.000 1.001 291 I CA -2.804 58.557 61.300 0.102 0.000 1.119 291 I CB 1.387 39.435 38.000 0.081 0.000 1.289 291 I HN 0.659 nan 8.210 nan 0.000 0.438 292 P HA 0.028 nan 4.420 nan 0.000 0.249 292 P C 0.986 178.352 177.300 0.112 0.000 1.737 292 P CA -0.124 63.071 63.100 0.159 0.000 1.128 292 P CB -0.184 31.640 31.700 0.206 0.000 1.942 293 F N 2.981 122.921 119.950 -0.016 0.000 2.043 293 F HA -0.264 4.269 4.527 0.010 0.000 0.297 293 F C 1.884 177.638 175.800 -0.075 0.000 1.118 293 F CA 1.846 59.823 58.000 -0.039 0.000 1.202 293 F CB -0.572 38.419 39.000 -0.015 0.000 0.965 293 F HN 0.036 nan 8.300 nan 0.000 0.482 294 M N -0.032 119.419 119.600 -0.248 0.000 2.279 294 M HA -0.133 4.354 4.480 0.012 0.000 0.264 294 M C 2.202 178.302 176.300 -0.333 0.000 1.062 294 M CA 1.337 56.409 55.300 -0.380 0.000 1.099 294 M CB -1.177 31.290 32.600 -0.223 0.000 1.394 294 M HN 0.161 nan 8.290 nan 0.000 0.426 295 R N 0.446 120.731 120.500 -0.358 0.000 2.066 295 R HA 0.044 4.391 4.340 0.012 0.000 0.232 295 R C 2.026 178.072 176.300 -0.423 0.000 1.131 295 R CA 1.993 57.740 56.100 -0.589 0.000 0.955 295 R CB -0.921 28.683 30.300 -1.159 0.000 0.851 295 R HN 0.271 nan 8.270 nan 0.000 0.432 296 A N -0.556 122.087 122.820 -0.295 0.000 1.902 296 A HA -0.166 4.162 4.320 0.012 0.000 0.217 296 A C 2.339 179.799 177.584 -0.207 0.000 1.181 296 A CA 2.054 53.971 52.037 -0.199 0.000 0.623 296 A CB -1.137 17.830 19.000 -0.056 0.000 0.818 296 A HN 0.478 nan 8.150 nan 0.000 0.443 297 S N -0.561 114.994 115.700 -0.243 0.000 2.355 297 S HA -0.127 4.350 4.470 0.012 0.000 0.222 297 S C 1.912 176.386 174.600 -0.210 0.000 1.031 297 S CA 1.886 59.934 58.200 -0.252 0.000 0.993 297 S CB -0.607 62.311 63.200 -0.471 0.000 0.859 297 S HN 1.015 nan 8.310 nan 0.000 0.453 298 V N -0.723 119.064 119.914 -0.213 0.000 3.461 298 V HA 0.351 4.479 4.120 0.012 0.000 0.267 298 V C 1.554 177.612 176.094 -0.059 0.000 1.186 298 V CA 0.673 62.904 62.300 -0.115 0.000 1.154 298 V CB -0.534 31.226 31.823 -0.106 0.000 0.802 298 V HN 0.286 nan 8.190 nan 0.000 0.474 299 R N 0.138 120.514 120.500 -0.207 0.000 2.437 299 R HA 0.291 4.639 4.340 0.012 0.000 0.257 299 R C 0.233 176.102 176.300 -0.720 0.000 0.927 299 R CA 0.186 56.092 56.100 -0.324 0.000 1.078 299 R CB -0.092 30.064 30.300 -0.240 0.000 1.161 299 R HN 0.675 nan 8.270 nan 0.000 0.529 300 E N 0.996 120.881 120.200 -0.525 0.000 2.269 300 E HA -0.162 4.195 4.350 0.012 0.000 0.223 300 E C -0.714 175.660 176.600 -0.376 0.000 1.244 300 E CA 0.371 56.498 56.400 -0.455 0.000 0.713 300 E CB -1.277 28.076 29.700 -0.579 0.000 1.178 300 E HN -0.021 nan 8.360 nan 0.000 0.370 301 V N 1.815 121.562 119.914 -0.278 0.000 2.488 301 V HA 0.041 4.169 4.120 0.012 0.000 0.277 301 V C 0.638 176.649 176.094 -0.138 0.000 1.046 301 V CA -0.092 62.086 62.300 -0.204 0.000 0.986 301 V CB 1.257 32.974 31.823 -0.176 0.000 0.989 301 V HN 0.151 nan 8.190 nan 0.000 0.475 302 D N 4.898 125.228 120.400 -0.117 0.000 2.308 302 D HA 0.373 5.020 4.640 0.012 0.000 0.251 302 D C -0.260 175.976 176.300 -0.108 0.000 1.127 302 D CA 0.020 53.969 54.000 -0.086 0.000 0.876 302 D CB 1.747 42.510 40.800 -0.061 0.000 1.176 302 D HN 0.317 nan 8.370 nan 0.000 0.446 303 L N 2.635 123.784 121.223 -0.124 0.000 2.294 303 L HA 0.250 4.597 4.340 0.012 0.000 0.283 303 L C 0.189 176.804 176.870 -0.425 0.000 1.015 303 L CA -0.406 54.276 54.840 -0.263 0.000 0.831 303 L CB 0.913 42.874 42.059 -0.162 0.000 1.217 303 L HN 0.136 nan 8.230 nan 0.000 0.420 304 Q N 2.793 122.212 119.800 -0.635 0.000 2.359 304 Q HA 0.658 5.006 4.340 0.012 0.000 0.275 304 Q C -1.565 173.632 176.000 -1.338 0.000 1.082 304 Q CA -0.686 54.697 55.803 -0.700 0.000 0.849 304 Q CB 3.012 31.553 28.738 -0.329 0.000 1.377 304 Q HN 0.340 nan 8.270 nan 0.000 0.452 305 F N 0.031 119.656 119.950 -0.542 0.000 2.599 305 F HA 0.373 4.908 4.527 0.013 0.000 0.311 305 F C -0.346 175.213 175.800 -0.402 0.000 1.076 305 F CA -0.829 56.882 58.000 -0.483 0.000 0.937 305 F CB 2.106 40.964 39.000 -0.237 0.000 1.282 305 F HN 0.343 nan 8.300 nan 0.000 0.460 306 Q N 1.510 121.274 119.800 -0.060 0.000 2.365 306 Q HA 0.427 4.774 4.340 0.012 0.000 0.269 306 Q C -2.189 173.918 176.000 0.179 0.000 1.061 306 Q CA -0.865 55.008 55.803 0.117 0.000 0.816 306 Q CB 2.347 31.251 28.738 0.277 0.000 1.325 306 Q HN 0.729 nan 8.270 nan 0.000 0.446 307 Y N 5.003 125.305 120.300 0.004 0.000 2.488 307 Y HA 0.378 4.933 4.550 0.009 0.000 0.330 307 Y C -0.541 175.274 175.900 -0.141 0.000 1.013 307 Y CA -0.264 57.789 58.100 -0.077 0.000 1.304 307 Y CB 0.389 38.794 38.460 -0.091 0.000 1.098 307 Y HN 1.003 nan 8.280 nan 0.000 0.498 308 R N 1.246 121.470 120.500 -0.460 0.000 3.895 308 R HA -0.289 4.059 4.340 0.012 0.000 0.431 308 R C -1.429 174.665 176.300 -0.343 0.000 0.241 308 R CA 2.118 57.809 56.100 -0.683 0.000 1.369 308 R CB -1.213 28.418 30.300 -1.116 0.000 1.017 308 R HN 0.730 nan 8.270 nan 0.000 0.556 309 Y N -1.954 118.350 120.300 0.007 0.000 2.656 309 Y HA 0.711 5.267 4.550 0.009 0.000 0.334 309 Y C -0.773 175.095 175.900 -0.053 0.000 1.179 309 Y CA -1.301 56.818 58.100 0.032 0.000 1.050 309 Y CB 1.187 39.710 38.460 0.105 0.000 1.308 309 Y HN 0.958 nan 8.280 nan 0.000 0.456 310 C N -0.170 119.174 119.300 0.073 0.000 2.985 310 C HA 0.619 5.086 4.460 0.012 0.000 0.314 310 C C -0.548 174.483 174.990 0.069 0.000 1.215 310 C CA -1.097 57.750 59.018 -0.285 0.000 1.414 310 C CB 1.290 28.322 27.740 -1.179 0.000 1.842 310 C HN 1.077 nan 8.230 nan 0.000 0.477 311 N N 0.812 119.729 118.700 0.363 0.000 2.740 311 N HA -0.180 4.567 4.740 0.012 0.000 0.248 311 N C 0.775 176.427 175.510 0.235 0.000 1.062 311 N CA 1.407 54.675 53.050 0.363 0.000 0.704 311 N CB -1.356 37.291 38.487 0.266 0.000 0.968 311 N HN 1.113 nan 8.380 nan 0.000 0.547 312 T N -5.277 109.443 114.554 0.276 0.000 3.046 312 T HA 0.035 4.392 4.350 0.012 0.000 0.242 312 T C 1.603 176.307 174.700 0.006 0.000 1.018 312 T CA -0.109 62.034 62.100 0.070 0.000 1.131 312 T CB -0.128 68.696 68.868 -0.073 0.000 0.904 312 T HN 0.349 nan 8.240 nan 0.000 0.459 313 W N 2.248 123.456 121.300 -0.154 0.000 2.302 313 W HA -0.047 4.619 4.660 0.010 0.000 0.320 313 W C -0.992 175.411 176.519 -0.193 0.000 1.241 313 W CA 1.490 58.670 57.345 -0.274 0.000 1.264 313 W CB -1.618 27.427 29.460 -0.692 0.000 1.154 313 W HN 0.314 nan 8.180 nan 0.000 0.483 314 P HA -0.181 nan 4.420 nan 0.000 0.218 314 P C 1.544 178.850 177.300 0.011 0.000 1.148 314 P CA 2.193 65.317 63.100 0.040 0.000 0.822 314 P CB -0.361 31.372 31.700 0.054 0.000 0.784 315 R N -0.426 120.070 120.500 -0.008 0.000 2.127 315 R HA 0.078 4.425 4.340 0.012 0.000 0.217 315 R C 2.032 178.286 176.300 -0.076 0.000 1.074 315 R CA 1.082 57.162 56.100 -0.033 0.000 0.991 315 R CB -0.680 29.604 30.300 -0.027 0.000 0.895 315 R HN -0.002 nan 8.270 nan 0.000 0.450 316 A N 1.552 124.290 122.820 -0.136 0.000 1.908 316 A HA -0.152 4.176 4.320 0.012 0.000 0.218 316 A C 2.113 179.621 177.584 -0.127 0.000 1.181 316 A CA 1.470 53.387 52.037 -0.201 0.000 0.627 316 A CB -0.516 18.239 19.000 -0.409 0.000 0.818 316 A HN 0.367 nan 8.150 nan 0.000 0.445 317 I N -1.205 119.321 120.570 -0.074 0.000 2.202 317 I HA -0.259 3.919 4.170 0.012 0.000 0.242 317 I C 2.826 178.930 176.117 -0.022 0.000 1.091 317 I CA 1.308 62.596 61.300 -0.020 0.000 1.368 317 I CB -0.384 37.639 38.000 0.038 0.000 1.058 317 I HN 0.304 nan 8.210 nan 0.000 0.410 318 R N 0.674 121.162 120.500 -0.021 0.000 2.080 318 R HA -0.176 4.171 4.340 0.012 0.000 0.236 318 R C 2.347 178.630 176.300 -0.029 0.000 1.137 318 R CA 1.491 57.580 56.100 -0.018 0.000 0.943 318 R CB -0.556 29.735 30.300 -0.015 0.000 0.846 318 R HN 0.342 nan 8.270 nan 0.000 0.431 319 L N 0.239 121.437 121.223 -0.042 0.000 2.131 319 L HA -0.178 4.170 4.340 0.012 0.000 0.210 319 L C 2.404 179.247 176.870 -0.046 0.000 1.092 319 L CA 0.891 55.703 54.840 -0.047 0.000 0.759 319 L CB -0.345 41.677 42.059 -0.062 0.000 0.903 319 L HN 0.070 nan 8.230 nan 0.000 0.435 320 V N -0.362 119.523 119.914 -0.049 0.000 2.283 320 V HA -0.231 3.896 4.120 0.012 0.000 0.243 320 V C 2.319 178.394 176.094 -0.032 0.000 1.039 320 V CA 1.614 63.888 62.300 -0.043 0.000 1.016 320 V CB -0.319 31.476 31.823 -0.046 0.000 0.650 320 V HN 0.401 nan 8.190 nan 0.000 0.449 321 E N 0.519 120.704 120.200 -0.026 0.000 2.171 321 E HA -0.206 4.152 4.350 0.012 0.000 0.197 321 E C 1.385 177.973 176.600 -0.020 0.000 0.997 321 E CA 1.324 57.712 56.400 -0.020 0.000 0.810 321 E CB -0.120 29.573 29.700 -0.012 0.000 0.738 321 E HN 0.584 nan 8.360 nan 0.000 0.467 322 N N -0.582 118.105 118.700 -0.022 0.000 2.268 322 N HA 0.042 4.790 4.740 0.012 0.000 0.204 322 N C 0.599 176.095 175.510 -0.023 0.000 1.124 322 N CA 0.775 53.812 53.050 -0.020 0.000 0.838 322 N CB 1.396 39.872 38.487 -0.019 0.000 0.994 322 N HN 0.196 nan 8.380 nan 0.000 0.489 323 G N 1.156 109.940 108.800 -0.027 0.000 2.198 323 G HA2 -0.229 3.739 3.960 0.012 0.000 0.260 323 G HA3 -0.229 3.739 3.960 0.012 0.000 0.260 323 G C 0.780 175.662 174.900 -0.031 0.000 1.025 323 G CA -0.150 44.932 45.100 -0.028 0.000 0.769 323 G HN 0.266 nan 8.290 nan 0.000 0.507 324 L N -1.185 120.018 121.223 -0.033 0.000 2.313 324 L HA 0.268 4.615 4.340 0.012 0.000 0.214 324 L C 1.184 178.030 176.870 -0.040 0.000 1.119 324 L CA 1.230 56.049 54.840 -0.035 0.000 0.809 324 L CB -0.149 41.889 42.059 -0.036 0.000 0.933 324 L HN 0.235 nan 8.230 nan 0.000 0.449 325 V N -0.434 119.454 119.914 -0.044 0.000 2.733 325 V HA 0.244 4.372 4.120 0.012 0.000 0.306 325 V C -1.314 174.754 176.094 -0.044 0.000 1.084 325 V CA -1.028 61.243 62.300 -0.048 0.000 0.905 325 V CB 2.879 34.668 31.823 -0.057 0.000 1.010 325 V HN 0.095 nan 8.190 nan 0.000 0.424 326 D N 3.589 123.965 120.400 -0.041 0.000 2.471 326 D HA 0.484 5.131 4.640 0.012 0.000 0.245 326 D C 0.484 176.769 176.300 -0.026 0.000 1.116 326 D CA -0.351 53.629 54.000 -0.033 0.000 0.853 326 D CB 1.557 42.340 40.800 -0.028 0.000 1.123 326 D HN 0.392 nan 8.370 nan 0.000 0.540 327 L N 2.669 123.879 121.223 -0.021 0.000 2.513 327 L HA 0.081 4.428 4.340 0.012 0.000 0.222 327 L C 2.379 179.257 176.870 0.012 0.000 1.096 327 L CA 0.321 55.156 54.840 -0.009 0.000 0.857 327 L CB -0.033 42.012 42.059 -0.024 0.000 1.026 327 L HN 0.551 nan 8.230 nan 0.000 0.469 328 T N -0.401 114.157 114.554 0.006 0.000 2.881 328 T HA -0.260 4.097 4.350 0.012 0.000 0.270 328 T C 1.951 176.672 174.700 0.036 0.000 1.068 328 T CA 1.352 63.461 62.100 0.016 0.000 1.131 328 T CB -0.103 68.768 68.868 0.005 0.000 0.871 328 T HN 0.168 nan 8.240 nan 0.000 0.479 329 R N 0.151 120.678 120.500 0.044 0.000 2.355 329 R HA 0.138 4.486 4.340 0.012 0.000 0.219 329 R C 1.951 178.363 176.300 0.187 0.000 1.107 329 R CA 0.960 57.114 56.100 0.091 0.000 1.021 329 R CB -0.659 29.678 30.300 0.062 0.000 0.852 329 R HN 0.515 nan 8.270 nan 0.000 0.475 330 L N -0.555 120.756 121.223 0.146 0.000 2.477 330 L HA 0.152 4.500 4.340 0.012 0.000 0.220 330 L C 0.087 177.019 176.870 0.104 0.000 1.106 330 L CA -0.212 54.742 54.840 0.190 0.000 0.851 330 L CB 0.360 42.506 42.059 0.144 0.000 0.994 330 L HN -0.089 nan 8.230 nan 0.000 0.462 331 V N 1.200 121.152 119.914 0.064 0.000 2.381 331 V HA -0.020 4.107 4.120 0.012 0.000 0.257 331 V C 1.541 177.642 176.094 0.011 0.000 1.057 331 V CA 0.603 62.925 62.300 0.038 0.000 1.013 331 V CB 0.387 32.224 31.823 0.023 0.000 1.069 331 V HN 0.406 nan 8.190 nan 0.000 0.484 332 T N 0.489 115.058 114.554 0.025 0.000 3.054 332 T HA 0.100 4.458 4.350 0.012 0.000 0.259 332 T C 0.607 175.169 174.700 -0.230 0.000 1.092 332 T CA 0.561 62.619 62.100 -0.070 0.000 1.121 332 T CB 0.033 68.920 68.868 0.031 0.000 0.912 332 T HN 0.665 nan 8.240 nan 0.000 0.489 333 H N 0.735 119.776 119.070 -0.049 0.000 2.856 333 H HA 0.539 5.102 4.556 0.012 0.000 0.355 333 H C -0.671 174.597 175.328 -0.100 0.000 1.079 333 H CA -0.871 55.124 56.048 -0.089 0.000 1.240 333 H CB 1.957 31.771 29.762 0.086 0.000 1.701 333 H HN 0.141 nan 8.280 nan 0.000 0.527 334 R N 2.042 122.430 120.500 -0.188 0.000 2.854 334 R HA 0.657 5.004 4.340 0.012 0.000 0.271 334 R C -1.226 174.821 176.300 -0.422 0.000 0.996 334 R CA -0.786 55.230 56.100 -0.140 0.000 0.961 334 R CB 2.133 32.371 30.300 -0.104 0.000 1.182 334 R HN 0.320 nan 8.270 nan 0.000 0.479 335 F N 0.924 120.865 119.950 -0.014 0.000 2.635 335 F HA 0.310 4.844 4.527 0.012 0.000 0.314 335 F C -2.285 173.496 175.800 -0.033 0.000 1.119 335 F CA -1.750 56.240 58.000 -0.018 0.000 1.000 335 F CB 2.489 41.472 39.000 -0.028 0.000 1.278 335 F HN 0.320 nan 8.300 nan 0.000 0.446 336 P HA 0.135 nan 4.420 nan 0.000 0.276 336 P C 0.554 177.890 177.300 0.060 0.000 1.252 336 P CA -0.379 62.764 63.100 0.073 0.000 0.802 336 P CB 1.355 33.085 31.700 0.050 0.000 1.035 337 L N 1.649 122.874 121.223 0.004 0.000 2.046 337 L HA -0.186 4.162 4.340 0.012 0.000 0.208 337 L C 2.090 178.957 176.870 -0.005 0.000 1.077 337 L CA 2.070 56.897 54.840 -0.022 0.000 0.747 337 L CB -1.565 40.456 42.059 -0.064 0.000 0.896 337 L HN 0.269 nan 8.230 nan 0.000 0.432 338 E N -0.194 120.012 120.200 0.011 0.000 2.187 338 E HA -0.231 4.126 4.350 0.012 0.000 0.199 338 E C 1.242 177.864 176.600 0.036 0.000 1.004 338 E CA 1.659 58.075 56.400 0.026 0.000 0.813 338 E CB -0.239 29.481 29.700 0.032 0.000 0.736 338 E HN 0.543 nan 8.360 nan 0.000 0.468 339 D N -1.222 119.208 120.400 0.050 0.000 2.368 339 D HA 0.233 4.881 4.640 0.012 0.000 0.218 339 D C 1.237 177.515 176.300 -0.036 0.000 1.112 339 D CA 0.520 54.550 54.000 0.051 0.000 0.834 339 D CB 0.159 41.057 40.800 0.164 0.000 0.953 339 D HN 0.158 nan 8.370 nan 0.000 0.505 340 A N 0.577 123.383 122.820 -0.023 0.000 1.985 340 A HA -0.260 4.067 4.320 0.012 0.000 0.223 340 A C 2.001 179.574 177.584 -0.019 0.000 1.189 340 A CA 1.290 53.311 52.037 -0.028 0.000 0.658 340 A CB -0.635 18.373 19.000 0.014 0.000 0.820 340 A HN 0.372 nan 8.150 nan 0.000 0.464 341 L N -0.389 120.804 121.223 -0.050 0.000 2.017 341 L HA -0.168 4.179 4.340 0.012 0.000 0.208 341 L C 2.243 179.044 176.870 -0.115 0.000 1.073 341 L CA 2.362 57.162 54.840 -0.066 0.000 0.745 341 L CB -0.418 41.627 42.059 -0.024 0.000 0.894 341 L HN 0.254 nan 8.230 nan 0.000 0.432 342 K N 0.140 120.421 120.400 -0.198 0.000 2.097 342 K HA -0.083 4.244 4.320 0.012 0.000 0.206 342 K C 2.125 178.325 176.600 -0.667 0.000 1.049 342 K CA 1.379 57.473 56.287 -0.323 0.000 0.933 342 K CB -0.999 31.341 32.500 -0.267 0.000 0.717 342 K HN 0.479 nan 8.250 nan 0.000 0.442 343 A N 1.115 123.359 122.820 -0.960 0.000 1.865 343 A HA -0.149 4.179 4.320 0.012 0.000 0.217 343 A C 2.163 179.425 177.584 -0.536 0.000 1.191 343 A CA 1.436 52.862 52.037 -1.018 0.000 0.623 343 A CB -0.862 17.716 19.000 -0.703 0.000 0.826 343 A HN 0.212 nan 8.150 nan 0.000 0.444 344 F N 0.126 119.845 119.950 -0.386 0.000 2.171 344 F HA -0.119 4.416 4.527 0.012 0.000 0.300 344 F C 2.464 178.188 175.800 -0.126 0.000 1.090 344 F CA 1.749 59.568 58.000 -0.302 0.000 1.293 344 F CB -0.257 38.399 39.000 -0.573 0.000 1.013 344 F HN 0.322 nan 8.300 nan 0.000 0.486 345 E N -0.747 119.489 120.200 0.059 0.000 2.051 345 E HA -0.232 4.125 4.350 0.012 0.000 0.192 345 E C 2.312 178.933 176.600 0.036 0.000 0.991 345 E CA 1.841 58.317 56.400 0.127 0.000 0.799 345 E CB -0.399 29.346 29.700 0.076 0.000 0.748 345 E HN 0.338 nan 8.360 nan 0.000 0.449 346 T N -0.390 114.108 114.554 -0.094 0.000 2.951 346 T HA 0.038 4.395 4.350 0.012 0.000 0.268 346 T C 1.916 176.527 174.700 -0.149 0.000 1.073 346 T CA 1.008 63.030 62.100 -0.130 0.000 1.134 346 T CB -0.042 68.726 68.868 -0.166 0.000 0.884 346 T HN 0.162 nan 8.240 nan 0.000 0.479 347 A N 1.590 124.326 122.820 -0.140 0.000 1.858 347 A HA -0.021 4.306 4.320 0.012 0.000 0.216 347 A C 2.808 180.403 177.584 0.018 0.000 1.190 347 A CA 2.475 54.459 52.037 -0.089 0.000 0.617 347 A CB -1.408 17.502 19.000 -0.150 0.000 0.827 347 A HN 0.727 nan 8.150 nan 0.000 0.443 348 S N -0.203 115.560 115.700 0.105 0.000 2.383 348 S HA -0.128 4.349 4.470 0.012 0.000 0.227 348 S C 0.820 175.466 174.600 0.077 0.000 1.026 348 S CA 0.928 59.214 58.200 0.142 0.000 0.981 348 S CB -0.569 62.778 63.200 0.244 0.000 0.818 348 S HN 0.493 nan 8.310 nan 0.000 0.472 349 D N 3.041 123.473 120.400 0.053 0.000 2.363 349 D HA 0.168 4.815 4.640 0.012 0.000 0.263 349 D C -1.859 174.452 176.300 0.018 0.000 1.258 349 D CA -1.686 52.333 54.000 0.031 0.000 0.907 349 D CB 1.565 42.378 40.800 0.023 0.000 1.107 349 D HN 0.205 nan 8.370 nan 0.000 0.495 350 P HA 0.034 nan 4.420 nan 0.000 0.236 350 P C 0.794 178.105 177.300 0.019 0.000 1.177 350 P CA 0.565 63.679 63.100 0.024 0.000 0.773 350 P CB 0.382 32.101 31.700 0.031 0.000 0.878 351 K N -1.220 119.191 120.400 0.019 0.000 2.418 351 K HA 0.063 4.391 4.320 0.012 0.000 0.195 351 K C 1.617 178.231 176.600 0.024 0.000 1.035 351 K CA 0.704 57.004 56.287 0.020 0.000 1.003 351 K CB -0.365 32.147 32.500 0.021 0.000 0.793 351 K HN 0.018 nan 8.250 nan 0.000 0.494 352 T N 0.122 114.687 114.554 0.018 0.000 2.803 352 T HA -0.119 4.239 4.350 0.012 0.000 0.269 352 T C 1.254 175.988 174.700 0.057 0.000 1.052 352 T CA 1.474 63.588 62.100 0.023 0.000 1.136 352 T CB -0.297 68.540 68.868 -0.052 0.000 0.864 352 T HN 0.557 nan 8.240 nan 0.000 0.467 353 G N 1.253 110.071 108.800 0.030 0.000 2.147 353 G HA2 -0.083 3.884 3.960 0.012 0.000 0.244 353 G HA3 -0.083 3.884 3.960 0.012 0.000 0.244 353 G C 0.156 175.077 174.900 0.036 0.000 1.005 353 G CA 0.041 45.152 45.100 0.019 0.000 0.713 353 G HN 0.917 nan 8.290 nan 0.000 0.515 354 A N -0.529 122.309 122.820 0.031 0.000 2.407 354 A HA 0.767 5.094 4.320 0.012 0.000 0.248 354 A C 1.249 178.831 177.584 -0.004 0.000 1.082 354 A CA 0.266 52.325 52.037 0.037 0.000 0.785 354 A CB 0.412 19.325 19.000 -0.144 0.000 1.020 354 A HN 0.369 nan 8.150 nan 0.000 0.489 355 I N -0.121 120.451 120.570 0.003 0.000 4.412 355 I HA 0.255 4.432 4.170 0.012 0.000 0.236 355 I C 0.599 176.735 176.117 0.031 0.000 1.046 355 I CA 0.721 62.020 61.300 -0.001 0.000 1.677 355 I CB -0.955 37.030 38.000 -0.026 0.000 1.542 355 I HN 0.636 nan 8.210 nan 0.000 0.459 356 K N 1.511 121.937 120.400 0.044 0.000 2.244 356 K HA 0.542 4.869 4.320 0.012 0.000 0.260 356 K C -1.210 175.417 176.600 0.045 0.000 0.951 356 K CA -0.264 56.041 56.287 0.030 0.000 0.826 356 K CB 1.593 34.110 32.500 0.028 0.000 1.108 356 K HN -0.033 nan 8.250 nan 0.000 0.433 357 V N 5.065 124.984 119.914 0.009 0.000 2.483 357 V HA 0.425 4.552 4.120 0.012 0.000 0.295 357 V C -0.403 175.688 176.094 -0.004 0.000 1.035 357 V CA -0.666 61.662 62.300 0.047 0.000 0.896 357 V CB 1.528 33.343 31.823 -0.014 0.000 0.986 357 V HN 0.763 nan 8.190 nan 0.000 0.447 358 Q N 3.762 123.593 119.800 0.052 0.000 2.387 358 Q HA 0.673 5.020 4.340 0.012 0.000 0.273 358 Q C -1.365 174.658 176.000 0.038 0.000 1.089 358 Q CA -0.763 55.042 55.803 0.004 0.000 0.824 358 Q CB 3.252 31.993 28.738 0.005 0.000 1.367 358 Q HN 0.592 nan 8.270 nan 0.000 0.443 359 I N 1.572 122.129 120.570 -0.022 0.000 2.433 359 I HA 0.294 4.471 4.170 0.012 0.000 0.292 359 I C -0.198 175.898 176.117 -0.036 0.000 1.001 359 I CA -0.422 60.873 61.300 -0.008 0.000 1.119 359 I CB 1.739 39.701 38.000 -0.064 0.000 1.289 359 I HN 0.404 nan 8.210 nan 0.000 0.438 360 Q N 3.000 122.786 119.800 -0.023 0.000 2.633 360 Q HA 0.661 5.009 4.340 0.012 0.000 0.292 360 Q C -0.776 175.174 176.000 -0.084 0.000 1.089 360 Q CA -1.043 54.725 55.803 -0.059 0.000 0.811 360 Q CB 2.444 31.162 28.738 -0.033 0.000 1.472 360 Q HN 0.502 nan 8.270 nan 0.000 0.464 361 S N 0.670 116.299 115.700 -0.119 0.000 2.855 361 S HA 0.284 4.761 4.470 0.012 0.000 0.140 361 S C -1.148 173.360 174.600 -0.154 0.000 1.025 361 S CA -0.163 57.952 58.200 -0.141 0.000 1.053 361 S CB -0.185 62.897 63.200 -0.197 0.000 1.695 361 S HN 0.449 nan 8.310 nan 0.000 0.502 362 L N 0.000 121.165 121.223 -0.097 0.000 2.949 362 L HA 0.000 4.347 4.340 0.012 0.000 0.249 362 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 362 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502