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 1pmi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSEKLFRIQC GYQNYDWGKI GSSSAVAQFV HNSDPSITID ETKPYAELWM DATA SEQUENCE GTHPSVPSKA IDLNNQTLRD LVTAKPQEYL GESIITKFGS SKELPFLFKV DATA SEQUENCE LSIEKVLSIQ AHPDKKLGAQ LHAADPKNYP DDNHKPEMAI AVTDFEGFCG DATA SEQUENCE FKPLDQLAKT LATVPELNEI IGQELVDEFI SGIKLPAEVG SQDDVNNRKL DATA SEQUENCE LQKVFGKLMN TDDDVIKQQT AKLLERTDRE PQVFKDIDSR LPELIQRLNK DATA SEQUENCE QFPNDIGLFC GCLLLNHVGL NKGEAMFLQA KDPHAYISGD IIECMAASDN DATA SEQUENCE VVRAGFTPKF KDVKNLVEML TYSYESVEKQ KMPLQEFPRS KGDAVKSVLY DATA SEQUENCE DPPIAEFSVL QTIFDKSKGG KQVIEGLNGP SIVIATNGKG TIQITGDDST DATA SEQUENCE KQKIDTGYVF FVAPGSSIEL TADSANQDQD FTTYRAFVEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.662 174.600 0.103 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.237 63.200 0.061 0.000 0.593 3 S N 1.162 116.957 115.700 0.159 0.000 2.608 3 S HA 0.525 4.996 4.470 0.002 0.000 0.291 3 S C 0.448 175.212 174.600 0.274 0.000 1.146 3 S CA -0.330 57.988 58.200 0.197 0.000 1.043 3 S CB 1.588 64.915 63.200 0.212 0.000 1.037 3 S HN 0.781 nan 8.310 nan 0.000 0.520 4 E N 1.079 121.446 120.200 0.279 0.000 2.498 4 E HA 0.188 4.539 4.350 0.002 0.000 0.203 4 E C 0.780 177.766 176.600 0.643 0.000 1.013 4 E CA -0.052 56.556 56.400 0.346 0.000 0.927 4 E CB 0.184 30.004 29.700 0.200 0.000 1.012 4 E HN 0.362 nan 8.360 nan 0.000 0.482 5 K N -0.126 120.584 120.400 0.516 0.000 2.244 5 K HA 0.156 4.477 4.320 0.002 0.000 0.200 5 K C 0.177 176.984 176.600 0.345 0.000 1.052 5 K CA 0.189 56.728 56.287 0.420 0.000 0.980 5 K CB 0.582 33.220 32.500 0.229 0.000 0.838 5 K HN 0.058 nan 8.250 nan 0.000 0.481 6 L N 1.373 122.811 121.223 0.357 0.000 2.446 6 L HA 0.406 4.747 4.340 0.002 0.000 0.268 6 L C -1.667 175.478 176.870 0.459 0.000 0.975 6 L CA -0.770 54.215 54.840 0.241 0.000 0.848 6 L CB 1.071 43.212 42.059 0.137 0.000 1.225 6 L HN 0.068 nan 8.230 nan 0.000 0.410 7 F N 1.758 121.954 119.950 0.409 0.000 2.641 7 F HA 0.643 5.171 4.527 0.002 0.000 0.308 7 F C -0.676 175.235 175.800 0.184 0.000 1.105 7 F CA -1.143 57.044 58.000 0.312 0.000 0.964 7 F CB 1.179 40.301 39.000 0.203 0.000 1.294 7 F HN 0.412 nan 8.300 nan 0.000 0.442 8 R N 2.677 123.226 120.500 0.081 0.000 2.490 8 R HA 0.704 5.045 4.340 0.002 0.000 0.280 8 R C -0.766 175.480 176.300 -0.091 0.000 1.077 8 R CA -0.548 55.288 56.100 -0.440 0.000 1.065 8 R CB 0.818 30.783 30.300 -0.558 0.000 1.003 8 R HN 0.849 nan 8.270 nan 0.000 0.470 9 I N 0.287 120.766 120.570 -0.152 0.000 2.509 9 I HA 0.405 4.576 4.170 0.002 0.000 0.293 9 I C -1.000 175.077 176.117 -0.066 0.000 1.020 9 I CA -1.235 60.056 61.300 -0.014 0.000 1.088 9 I CB 2.119 40.165 38.000 0.076 0.000 1.267 9 I HN 0.369 nan 8.210 nan 0.000 0.430 10 Q N 4.780 124.559 119.800 -0.035 0.000 2.331 10 Q HA 0.469 4.811 4.340 0.002 0.000 0.257 10 Q C -1.454 174.565 176.000 0.031 0.000 0.957 10 Q CA -0.130 55.656 55.803 -0.029 0.000 0.923 10 Q CB 1.240 29.954 28.738 -0.040 0.000 1.212 10 Q HN 0.881 nan 8.270 nan 0.000 0.443 11 C N 3.187 122.529 119.300 0.070 0.000 2.391 11 C HA 0.908 5.369 4.460 0.002 0.000 0.339 11 C C 0.905 175.986 174.990 0.152 0.000 1.205 11 C CA -0.605 58.483 59.018 0.117 0.000 1.937 11 C CB 0.961 28.794 27.740 0.154 0.000 2.341 11 C HN 0.985 nan 8.230 nan 0.000 0.516 12 G N 0.597 109.449 108.800 0.087 0.000 2.562 12 G HA2 0.596 4.557 3.960 0.002 0.000 0.275 12 G HA3 0.596 4.557 3.960 0.002 0.000 0.275 12 G C -1.115 173.806 174.900 0.034 0.000 1.196 12 G CA -0.113 44.966 45.100 -0.035 0.000 0.908 12 G HN 0.835 nan 8.290 nan 0.000 0.524 13 Y N -2.323 117.907 120.300 -0.116 0.000 2.609 13 Y HA 0.709 5.261 4.550 0.002 0.000 0.342 13 Y C -0.413 175.300 175.900 -0.313 0.000 1.058 13 Y CA -1.531 56.499 58.100 -0.117 0.000 1.055 13 Y CB 1.290 39.769 38.460 0.031 0.000 1.292 13 Y HN 0.361 nan 8.280 nan 0.000 0.476 14 Q N 1.240 120.889 119.800 -0.252 0.000 2.342 14 Q HA 0.385 4.727 4.340 0.002 0.000 0.267 14 Q C -1.064 174.591 176.000 -0.574 0.000 1.038 14 Q CA -0.732 54.672 55.803 -0.665 0.000 0.832 14 Q CB 2.154 30.222 28.738 -1.117 0.000 1.323 14 Q HN 0.836 nan 8.270 nan 0.000 0.448 15 N N 2.105 120.430 118.700 -0.626 0.000 2.635 15 N HA 0.115 4.856 4.740 0.002 0.000 0.307 15 N C -0.840 174.413 175.510 -0.428 0.000 1.433 15 N CA -0.049 52.700 53.050 -0.501 0.000 0.973 15 N CB 0.409 38.623 38.487 -0.455 0.000 1.304 15 N HN 0.379 nan 8.380 nan 0.000 0.507 16 Y N 1.495 121.532 120.300 -0.439 0.000 2.702 16 Y HA -0.086 4.465 4.550 0.002 0.000 0.336 16 Y C 1.843 177.401 175.900 -0.569 0.000 1.235 16 Y CA -0.601 57.168 58.100 -0.552 0.000 1.492 16 Y CB 0.334 38.251 38.460 -0.905 0.000 1.308 16 Y HN 0.265 nan 8.280 nan 0.000 0.589 17 D N 0.464 120.778 120.400 -0.144 0.000 2.310 17 D HA -0.200 4.441 4.640 0.002 0.000 0.212 17 D C 1.412 177.717 176.300 0.008 0.000 0.965 17 D CA 1.027 54.989 54.000 -0.065 0.000 0.879 17 D CB -0.728 40.081 40.800 0.015 0.000 0.921 17 D HN 0.791 nan 8.370 nan 0.000 0.510 18 W N 0.818 122.185 121.300 0.110 0.000 3.180 18 W HA 0.423 5.084 4.660 0.002 0.000 0.254 18 W C 0.486 177.064 176.519 0.098 0.000 1.318 18 W CA -0.350 57.050 57.345 0.092 0.000 1.608 18 W CB -0.692 28.835 29.460 0.112 0.000 1.124 18 W HN -0.075 nan 8.180 nan 0.000 0.694 19 G N 2.403 111.166 108.800 -0.063 0.000 2.594 19 G HA2 0.154 4.115 3.960 0.002 0.000 0.243 19 G HA3 0.154 4.115 3.960 0.002 0.000 0.243 19 G C -0.138 174.805 174.900 0.073 0.000 1.229 19 G CA -0.627 44.459 45.100 -0.023 0.000 0.843 19 G HN 0.016 nan 8.290 nan 0.000 0.578 20 K N -0.324 120.134 120.400 0.097 0.000 2.355 20 K HA 0.137 4.459 4.320 0.002 0.000 0.270 20 K C -0.347 176.288 176.600 0.058 0.000 1.003 20 K CA -0.263 56.065 56.287 0.068 0.000 0.957 20 K CB 0.917 33.447 32.500 0.050 0.000 0.939 20 K HN 0.143 nan 8.250 nan 0.000 0.482 21 I N 2.243 122.839 120.570 0.042 0.000 2.428 21 I HA 0.094 4.265 4.170 0.002 0.000 0.289 21 I C 1.244 177.397 176.117 0.061 0.000 1.019 21 I CA 0.934 62.265 61.300 0.052 0.000 1.351 21 I CB 0.621 38.634 38.000 0.022 0.000 1.412 21 I HN 0.920 nan 8.210 nan 0.000 0.513 22 G N 4.521 113.406 108.800 0.141 0.000 2.627 22 G HA2 -0.339 3.622 3.960 0.002 0.000 0.312 22 G HA3 -0.339 3.622 3.960 0.002 0.000 0.312 22 G C 0.946 175.784 174.900 -0.103 0.000 1.299 22 G CA 0.470 45.608 45.100 0.063 0.000 0.989 22 G HN 0.558 nan 8.290 nan 0.000 0.547 23 S N 0.923 116.535 115.700 -0.147 0.000 2.595 23 S HA 0.057 4.528 4.470 0.002 0.000 0.235 23 S C 2.425 176.956 174.600 -0.114 0.000 0.974 23 S CA 1.562 59.659 58.200 -0.171 0.000 0.942 23 S CB -0.288 62.818 63.200 -0.157 0.000 0.766 23 S HN 1.412 nan 8.310 nan 0.000 0.536 24 S N 0.423 116.078 115.700 -0.075 0.000 2.496 24 S HA 0.105 4.577 4.470 0.002 0.000 0.224 24 S C 0.882 175.442 174.600 -0.067 0.000 0.996 24 S CA -0.138 58.030 58.200 -0.053 0.000 0.927 24 S CB -0.097 63.087 63.200 -0.027 0.000 0.774 24 S HN 0.270 nan 8.310 nan 0.000 0.524 25 S N 0.746 116.395 115.700 -0.086 0.000 2.523 25 S HA 0.636 5.108 4.470 0.002 0.000 0.275 25 S C 1.256 175.723 174.600 -0.221 0.000 1.281 25 S CA -0.156 57.982 58.200 -0.103 0.000 1.050 25 S CB 0.965 64.138 63.200 -0.044 0.000 0.937 25 S HN 0.510 nan 8.310 nan 0.000 0.492 26 A N 5.246 127.889 122.820 -0.296 0.000 1.933 26 A HA -0.019 4.302 4.320 0.002 0.000 0.218 26 A C 2.099 179.195 177.584 -0.814 0.000 1.175 26 A CA 1.775 53.406 52.037 -0.678 0.000 0.628 26 A CB -0.979 17.543 19.000 -0.796 0.000 0.814 26 A HN 0.797 nan 8.150 nan 0.000 0.444 27 V N -0.045 119.622 119.914 -0.413 0.000 2.252 27 V HA -0.326 3.795 4.120 0.002 0.000 0.249 27 V C 3.079 179.024 176.094 -0.247 0.000 1.056 27 V CA 2.176 64.348 62.300 -0.213 0.000 1.022 27 V CB -1.386 30.428 31.823 -0.014 0.000 0.641 27 V HN 0.639 nan 8.190 nan 0.000 0.445 28 A N -0.834 121.775 122.820 -0.352 0.000 1.883 28 A HA -0.335 3.986 4.320 0.002 0.000 0.217 28 A C 2.170 179.572 177.584 -0.302 0.000 1.186 28 A CA 2.293 53.987 52.037 -0.572 0.000 0.624 28 A CB -0.613 17.971 19.000 -0.694 0.000 0.822 28 A HN 0.654 nan 8.150 nan 0.000 0.444 29 Q N -1.381 118.288 119.800 -0.218 0.000 2.045 29 Q HA -0.184 4.158 4.340 0.002 0.000 0.206 29 Q C 1.979 178.111 176.000 0.220 0.000 0.991 29 Q CA 1.748 57.540 55.803 -0.018 0.000 0.851 29 Q CB -0.377 28.325 28.738 -0.061 0.000 0.911 29 Q HN 0.682 nan 8.270 nan 0.000 0.418 30 F N 0.049 119.996 119.950 -0.007 0.000 2.075 30 F HA -0.176 4.353 4.527 0.002 0.000 0.297 30 F C 2.389 178.191 175.800 0.003 0.000 1.113 30 F CA 0.502 58.518 58.000 0.028 0.000 1.218 30 F CB -1.227 37.791 39.000 0.031 0.000 0.984 30 F HN -0.102 nan 8.300 nan 0.000 0.472 31 V N -0.129 119.866 119.914 0.135 0.000 2.282 31 V HA -0.346 3.775 4.120 0.002 0.000 0.249 31 V C 2.416 178.517 176.094 0.011 0.000 1.057 31 V CA 2.458 64.765 62.300 0.011 0.000 1.032 31 V CB -0.928 30.769 31.823 -0.211 0.000 0.645 31 V HN 0.341 nan 8.190 nan 0.000 0.447 32 H N 0.394 119.414 119.070 -0.084 0.000 2.293 32 H HA -0.149 4.408 4.556 0.002 0.000 0.300 32 H C 2.304 177.636 175.328 0.006 0.000 1.082 32 H CA 2.282 58.290 56.048 -0.068 0.000 1.308 32 H CB -0.363 29.339 29.762 -0.099 0.000 1.375 32 H HN 0.398 nan 8.280 nan 0.000 0.495 33 N N -0.759 117.942 118.700 0.003 0.000 2.120 33 N HA -0.174 4.567 4.740 0.002 0.000 0.188 33 N C 2.043 177.580 175.510 0.045 0.000 1.024 33 N CA 1.203 54.272 53.050 0.032 0.000 0.852 33 N CB -0.146 38.452 38.487 0.185 0.000 1.003 33 N HN 0.328 nan 8.380 nan 0.000 0.424 34 S N -0.247 115.449 115.700 -0.007 0.000 2.383 34 S HA -0.136 4.336 4.470 0.002 0.000 0.227 34 S C 0.101 174.559 174.600 -0.236 0.000 1.026 34 S CA 0.996 59.059 58.200 -0.228 0.000 0.981 34 S CB 0.026 63.120 63.200 -0.176 0.000 0.818 34 S HN 0.374 nan 8.310 nan 0.000 0.472 35 D N -0.510 119.793 120.400 -0.162 0.000 2.381 35 D HA 0.374 5.015 4.640 0.002 0.000 0.245 35 D C -2.596 173.598 176.300 -0.176 0.000 1.297 35 D CA -1.739 52.178 54.000 -0.139 0.000 0.931 35 D CB 1.500 42.254 40.800 -0.076 0.000 1.334 35 D HN -0.000 nan 8.370 nan 0.000 0.535 36 P HA -0.059 nan 4.420 nan 0.000 0.234 36 P C 1.388 178.642 177.300 -0.077 0.000 1.167 36 P CA 0.460 63.291 63.100 -0.449 0.000 0.763 36 P CB 0.355 31.818 31.700 -0.394 0.000 0.835 37 S N -0.307 115.365 115.700 -0.047 0.000 2.383 37 S HA -0.117 4.354 4.470 0.002 0.000 0.229 37 S C 0.891 175.522 174.600 0.053 0.000 1.030 37 S CA 0.641 58.846 58.200 0.008 0.000 1.002 37 S CB -1.060 62.136 63.200 -0.006 0.000 0.829 37 S HN 0.026 nan 8.310 nan 0.000 0.467 38 I N 2.825 123.439 120.570 0.072 0.000 2.379 38 I HA 0.138 4.309 4.170 0.002 0.000 0.290 38 I C -0.231 175.981 176.117 0.158 0.000 1.063 38 I CA -0.165 61.200 61.300 0.109 0.000 1.351 38 I CB 1.080 39.139 38.000 0.098 0.000 1.410 38 I HN 0.103 nan 8.210 nan 0.000 0.505 39 T N 6.994 121.597 114.554 0.083 0.000 2.743 39 T HA 0.374 4.725 4.350 0.002 0.000 0.293 39 T C 0.116 174.795 174.700 -0.035 0.000 0.945 39 T CA -0.508 61.601 62.100 0.014 0.000 1.030 39 T CB 0.797 69.671 68.868 0.010 0.000 0.912 39 T HN 0.105 nan 8.240 nan 0.000 0.483 40 I N 3.526 123.993 120.570 -0.171 0.000 2.496 40 I HA 0.098 4.269 4.170 0.002 0.000 0.285 40 I C 0.708 176.785 176.117 -0.067 0.000 1.080 40 I CA -1.103 60.065 61.300 -0.222 0.000 1.404 40 I CB 0.487 38.206 38.000 -0.469 0.000 1.403 40 I HN 0.576 nan 8.210 nan 0.000 0.539 41 D N 6.687 127.154 120.400 0.111 0.000 2.393 41 D HA 0.023 4.665 4.640 0.002 0.000 0.232 41 D C 0.890 177.258 176.300 0.115 0.000 1.192 41 D CA -0.094 53.974 54.000 0.113 0.000 0.882 41 D CB 0.677 41.555 40.800 0.129 0.000 1.038 41 D HN 0.339 nan 8.370 nan 0.000 0.499 42 E N 1.896 122.112 120.200 0.026 0.000 2.455 42 E HA -0.107 4.244 4.350 0.002 0.000 0.202 42 E C 1.130 177.746 176.600 0.026 0.000 1.045 42 E CA 0.646 57.051 56.400 0.009 0.000 0.872 42 E CB 0.172 29.858 29.700 -0.024 0.000 0.792 42 E HN 0.439 nan 8.360 nan 0.000 0.542 43 T N -0.097 114.475 114.554 0.031 0.000 3.051 43 T HA 0.016 4.367 4.350 0.002 0.000 0.255 43 T C 0.865 175.565 174.700 0.001 0.000 1.085 43 T CA 0.206 62.313 62.100 0.011 0.000 1.109 43 T CB 0.496 69.363 68.868 -0.001 0.000 0.921 43 T HN -0.032 nan 8.240 nan 0.000 0.488 44 K N 2.103 122.511 120.400 0.013 0.000 2.118 44 K HA 0.376 4.698 4.320 0.002 0.000 0.254 44 K C -2.941 173.604 176.600 -0.091 0.000 0.961 44 K CA -2.503 53.731 56.287 -0.087 0.000 0.876 44 K CB 1.519 33.907 32.500 -0.185 0.000 1.077 44 K HN -0.088 nan 8.250 nan 0.000 0.440 45 P HA 0.104 nan 4.420 nan 0.000 0.280 45 P C -1.451 175.653 177.300 -0.326 0.000 1.244 45 P CA 0.010 63.018 63.100 -0.152 0.000 0.784 45 P CB 0.203 31.805 31.700 -0.163 0.000 0.913 46 Y N 1.422 121.642 120.300 -0.134 0.000 2.464 46 Y HA 0.464 5.015 4.550 0.002 0.000 0.326 46 Y C 1.312 177.124 175.900 -0.147 0.000 0.969 46 Y CA -0.459 57.555 58.100 -0.143 0.000 1.270 46 Y CB 1.038 39.392 38.460 -0.178 0.000 1.103 46 Y HN 0.443 nan 8.280 nan 0.000 0.491 47 A N 2.351 125.069 122.820 -0.171 0.000 1.871 47 A HA 0.183 4.504 4.320 0.002 0.000 0.211 47 A C 0.364 177.977 177.584 0.048 0.000 1.207 47 A CA 0.685 52.549 52.037 -0.288 0.000 0.620 47 A CB 0.212 18.636 19.000 -0.960 0.000 0.860 47 A HN 0.640 nan 8.150 nan 0.000 0.450 48 E N -0.966 119.298 120.200 0.106 0.000 2.314 48 E HA 0.527 4.879 4.350 0.002 0.000 0.272 48 E C -1.721 175.101 176.600 0.369 0.000 0.884 48 E CA -0.564 56.029 56.400 0.322 0.000 0.753 48 E CB 2.290 32.336 29.700 0.577 0.000 1.213 48 E HN 0.247 nan 8.360 nan 0.000 0.432 49 L N 3.251 124.686 121.223 0.354 0.000 2.280 49 L HA 0.435 4.777 4.340 0.002 0.000 0.287 49 L C -1.508 175.624 176.870 0.436 0.000 1.023 49 L CA -0.732 54.326 54.840 0.364 0.000 0.819 49 L CB 0.452 42.661 42.059 0.250 0.000 1.212 49 L HN 0.594 nan 8.230 nan 0.000 0.420 50 W N 6.060 127.411 121.300 0.084 0.000 2.390 50 W HA 0.509 5.170 4.660 0.002 0.000 0.312 50 W C -0.321 176.257 176.519 0.098 0.000 1.123 50 W CA -0.698 56.696 57.345 0.081 0.000 1.202 50 W CB 1.242 30.742 29.460 0.066 0.000 1.251 50 W HN 0.310 nan 8.180 nan 0.000 0.511 51 M N 4.227 124.010 119.600 0.305 0.000 2.093 51 M HA 0.690 5.171 4.480 0.002 0.000 0.297 51 M C 0.479 176.966 176.300 0.310 0.000 0.938 51 M CA -0.109 55.367 55.300 0.292 0.000 0.920 51 M CB 1.691 34.469 32.600 0.296 0.000 1.517 51 M HN 0.627 nan 8.290 nan 0.000 0.427 52 G N 1.102 110.043 108.800 0.235 0.000 2.403 52 G HA2 0.079 4.040 3.960 0.002 0.000 0.223 52 G HA3 0.079 4.040 3.960 0.002 0.000 0.223 52 G C -0.392 174.560 174.900 0.088 0.000 1.287 52 G CA -0.066 45.118 45.100 0.140 0.000 0.982 52 G HN 0.547 nan 8.290 nan 0.000 0.471 53 T N -2.235 112.342 114.554 0.039 0.000 3.293 53 T HA 0.347 4.698 4.350 0.002 0.000 0.276 53 T C 0.253 174.965 174.700 0.021 0.000 1.003 53 T CA 0.001 62.104 62.100 0.004 0.000 0.916 53 T CB -0.199 68.628 68.868 -0.069 0.000 1.134 53 T HN 0.708 nan 8.240 nan 0.000 0.530 54 H N 2.895 122.039 119.070 0.124 0.000 2.848 54 H HA 0.190 4.747 4.556 0.002 0.000 0.317 54 H C -1.863 173.543 175.328 0.130 0.000 1.046 54 H CA -1.569 54.593 56.048 0.190 0.000 1.470 54 H CB 1.828 31.854 29.762 0.439 0.000 1.483 54 H HN 0.048 nan 8.280 nan 0.000 0.548 55 P HA -0.155 nan 4.420 nan 0.000 0.218 55 P C 1.510 178.914 177.300 0.173 0.000 1.149 55 P CA 1.643 64.744 63.100 0.002 0.000 0.817 55 P CB 0.207 31.854 31.700 -0.088 0.000 0.785 56 S N -1.602 114.390 115.700 0.488 0.000 2.406 56 S HA -0.007 4.464 4.470 0.002 0.000 0.228 56 S C 0.865 175.417 174.600 -0.079 0.000 1.020 56 S CA 0.609 58.900 58.200 0.152 0.000 0.965 56 S CB -0.810 62.398 63.200 0.012 0.000 0.798 56 S HN -0.045 nan 8.310 nan 0.000 0.488 57 V N 3.285 123.175 119.914 -0.039 0.000 2.443 57 V HA 0.442 4.563 4.120 0.002 0.000 0.272 57 V C -2.958 173.146 176.094 0.018 0.000 1.002 57 V CA -1.814 60.365 62.300 -0.201 0.000 0.840 57 V CB 1.172 32.611 31.823 -0.640 0.000 1.042 57 V HN 0.171 nan 8.190 nan 0.000 0.446 58 P HA 0.395 nan 4.420 nan 0.000 0.278 58 P C -0.370 176.950 177.300 0.034 0.000 1.238 58 P CA -0.089 63.029 63.100 0.030 0.000 0.794 58 P CB 0.877 32.576 31.700 -0.002 0.000 0.955 59 S N 2.215 117.949 115.700 0.057 0.000 2.429 59 S HA 0.348 4.820 4.470 0.002 0.000 0.302 59 S C -0.241 174.379 174.600 0.033 0.000 1.115 59 S CA -0.747 57.491 58.200 0.063 0.000 1.095 59 S CB 0.423 63.681 63.200 0.097 0.000 0.987 59 S HN 0.254 nan 8.310 nan 0.000 0.474 60 K N 1.944 122.358 120.400 0.022 0.000 2.206 60 K HA 0.531 4.852 4.320 0.002 0.000 0.264 60 K C -0.272 176.339 176.600 0.018 0.000 0.967 60 K CA -0.569 55.721 56.287 0.004 0.000 0.844 60 K CB 1.526 34.019 32.500 -0.012 0.000 1.099 60 K HN 0.656 nan 8.250 nan 0.000 0.441 61 A N 4.568 127.395 122.820 0.011 0.000 2.655 61 A HA 0.083 4.404 4.320 0.002 0.000 0.297 61 A C 1.247 178.816 177.584 -0.025 0.000 1.461 61 A CA -0.232 51.816 52.037 0.017 0.000 1.146 61 A CB -1.057 17.848 19.000 -0.159 0.000 1.108 61 A HN 0.994 nan 8.150 nan 0.000 0.550 62 I N -0.733 119.834 120.570 -0.005 0.000 2.264 62 I HA -0.161 4.011 4.170 0.002 0.000 0.248 62 I C 0.813 176.918 176.117 -0.020 0.000 1.111 62 I CA 1.887 63.172 61.300 -0.025 0.000 1.382 62 I CB -0.087 37.885 38.000 -0.047 0.000 1.060 62 I HN 0.364 nan 8.210 nan 0.000 0.418 63 D N 1.257 121.655 120.400 -0.004 0.000 2.346 63 D HA 0.197 4.838 4.640 0.002 0.000 0.206 63 D C 1.345 177.622 176.300 -0.038 0.000 1.001 63 D CA 0.672 54.673 54.000 0.002 0.000 0.871 63 D CB 0.316 41.149 40.800 0.054 0.000 0.943 63 D HN 0.429 nan 8.370 nan 0.000 0.518 64 L N 0.873 122.038 121.223 -0.096 0.000 3.064 64 L HA 0.218 4.559 4.340 0.002 0.000 0.233 64 L C 0.019 176.827 176.870 -0.103 0.000 1.333 64 L CA -0.253 54.500 54.840 -0.146 0.000 1.140 64 L CB -0.525 41.344 42.059 -0.317 0.000 1.519 64 L HN -0.138 nan 8.230 nan 0.000 0.493 65 N N 1.340 120.003 118.700 -0.063 0.000 2.818 65 N HA -0.248 4.494 4.740 0.002 0.000 0.250 65 N C 0.461 175.943 175.510 -0.047 0.000 1.108 65 N CA 0.708 53.730 53.050 -0.047 0.000 0.745 65 N CB -0.776 37.683 38.487 -0.046 0.000 1.104 65 N HN 0.505 nan 8.380 nan 0.000 0.557 66 N N -1.266 117.405 118.700 -0.049 0.000 2.753 66 N HA -0.214 4.527 4.740 0.002 0.000 0.251 66 N C -0.962 174.521 175.510 -0.047 0.000 1.097 66 N CA 1.557 54.583 53.050 -0.041 0.000 0.786 66 N CB -0.878 37.590 38.487 -0.031 0.000 1.137 66 N HN 0.701 nan 8.380 nan 0.000 0.566 67 Q N -0.335 119.425 119.800 -0.066 0.000 2.432 67 Q HA 0.154 4.495 4.340 0.002 0.000 0.264 67 Q C 0.275 176.235 176.000 -0.067 0.000 1.035 67 Q CA 0.474 56.235 55.803 -0.070 0.000 0.908 67 Q CB 0.417 29.100 28.738 -0.092 0.000 1.280 67 Q HN 0.101 nan 8.270 nan 0.000 0.455 68 T N 1.670 116.189 114.554 -0.057 0.000 2.884 68 T HA 0.047 4.399 4.350 0.002 0.000 0.298 68 T C 1.083 175.736 174.700 -0.079 0.000 0.998 68 T CA -0.435 61.636 62.100 -0.049 0.000 1.124 68 T CB 0.592 69.439 68.868 -0.036 0.000 0.931 68 T HN 0.444 nan 8.240 nan 0.000 0.531 69 L N 4.619 125.796 121.223 -0.076 0.000 2.042 69 L HA -0.029 4.312 4.340 0.002 0.000 0.210 69 L C 2.574 179.342 176.870 -0.170 0.000 1.076 69 L CA 1.841 56.586 54.840 -0.159 0.000 0.749 69 L CB -0.515 41.462 42.059 -0.137 0.000 0.893 69 L HN 0.612 nan 8.230 nan 0.000 0.432 70 R N -0.717 119.727 120.500 -0.093 0.000 2.091 70 R HA -0.181 4.160 4.340 0.002 0.000 0.238 70 R C 1.930 178.196 176.300 -0.056 0.000 1.136 70 R CA 1.872 57.930 56.100 -0.070 0.000 0.959 70 R CB -0.281 29.993 30.300 -0.044 0.000 0.856 70 R HN 0.425 nan 8.270 nan 0.000 0.437 71 D N 0.518 120.886 120.400 -0.054 0.000 2.084 71 D HA -0.163 4.478 4.640 0.002 0.000 0.194 71 D C 2.019 178.305 176.300 -0.023 0.000 0.990 71 D CA 1.227 55.206 54.000 -0.034 0.000 0.826 71 D CB -0.253 40.526 40.800 -0.034 0.000 0.971 71 D HN 0.254 nan 8.370 nan 0.000 0.453 72 L N 0.433 121.618 121.223 -0.064 0.000 2.043 72 L HA -0.181 4.160 4.340 0.002 0.000 0.212 72 L C 2.609 179.564 176.870 0.141 0.000 1.075 72 L CA 0.726 55.555 54.840 -0.018 0.000 0.752 72 L CB -0.467 41.433 42.059 -0.266 0.000 0.891 72 L HN -0.043 nan 8.230 nan 0.000 0.432 73 V N -0.627 119.281 119.914 -0.010 0.000 2.295 73 V HA -0.293 3.828 4.120 0.002 0.000 0.246 73 V C 2.566 178.746 176.094 0.144 0.000 1.049 73 V CA 2.388 64.761 62.300 0.120 0.000 1.024 73 V CB -0.605 31.199 31.823 -0.032 0.000 0.648 73 V HN 0.478 nan 8.190 nan 0.000 0.447 74 T N 0.275 114.869 114.554 0.067 0.000 2.708 74 T HA -0.180 4.171 4.350 0.002 0.000 0.266 74 T C 2.018 176.756 174.700 0.062 0.000 1.037 74 T CA 1.700 63.830 62.100 0.051 0.000 1.146 74 T CB -0.432 68.449 68.868 0.022 0.000 0.865 74 T HN 0.572 nan 8.240 nan 0.000 0.435 75 A N 1.118 123.981 122.820 0.071 0.000 1.933 75 A HA -0.017 4.305 4.320 0.002 0.000 0.218 75 A C 1.350 178.976 177.584 0.071 0.000 1.175 75 A CA 1.189 53.265 52.037 0.065 0.000 0.628 75 A CB -0.027 19.012 19.000 0.064 0.000 0.814 75 A HN 0.457 nan 8.150 nan 0.000 0.444 76 K N -1.231 119.240 120.400 0.119 0.000 3.098 76 K HA 0.216 4.537 4.320 0.002 0.000 0.170 76 K C -2.540 174.103 176.600 0.072 0.000 1.106 76 K CA -1.389 54.921 56.287 0.037 0.000 0.864 76 K CB 1.645 34.059 32.500 -0.143 0.000 1.047 76 K HN 0.084 nan 8.250 nan 0.000 0.609 77 P HA -0.222 nan 4.420 nan 0.000 0.215 77 P C 1.349 178.714 177.300 0.108 0.000 1.153 77 P CA 1.168 64.344 63.100 0.125 0.000 0.853 77 P CB 0.376 32.132 31.700 0.094 0.000 0.788 78 Q N -0.412 119.421 119.800 0.055 0.000 2.224 78 Q HA -0.174 4.167 4.340 0.002 0.000 0.203 78 Q C 2.255 178.277 176.000 0.037 0.000 0.970 78 Q CA 1.166 56.999 55.803 0.049 0.000 0.865 78 Q CB -0.172 28.581 28.738 0.026 0.000 0.922 78 Q HN 0.254 nan 8.270 nan 0.000 0.445 79 E N -1.152 119.029 120.200 -0.033 0.000 2.086 79 E HA -0.131 4.220 4.350 0.002 0.000 0.190 79 E C 1.084 177.683 176.600 -0.002 0.000 0.975 79 E CA 0.630 56.957 56.400 -0.121 0.000 0.813 79 E CB 0.191 29.668 29.700 -0.372 0.000 0.768 79 E HN 0.416 nan 8.360 nan 0.000 0.457 80 Y N -0.542 119.873 120.300 0.191 0.000 2.436 80 Y HA 0.044 4.595 4.550 0.002 0.000 0.288 80 Y C 1.809 177.888 175.900 0.299 0.000 1.112 80 Y CA 0.397 58.669 58.100 0.288 0.000 1.220 80 Y CB 0.176 38.731 38.460 0.158 0.000 1.073 80 Y HN 0.051 nan 8.280 nan 0.000 0.552 81 L N -1.603 119.828 121.223 0.345 0.000 2.349 81 L HA 0.441 4.782 4.340 0.002 0.000 0.200 81 L C 0.900 177.902 176.870 0.220 0.000 1.064 81 L CA 0.977 55.980 54.840 0.270 0.000 0.821 81 L CB -0.618 41.567 42.059 0.210 0.000 1.027 81 L HN 0.125 nan 8.230 nan 0.000 0.476 82 G N 0.138 109.041 108.800 0.171 0.000 2.719 82 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 82 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 82 G C 0.634 175.602 174.900 0.113 0.000 1.201 82 G CA 0.054 45.230 45.100 0.128 0.000 0.768 82 G HN 0.421 nan 8.290 nan 0.000 0.629 83 E N 0.791 121.040 120.200 0.082 0.000 2.095 83 E HA -0.325 4.027 4.350 0.002 0.000 0.212 83 E C 2.626 179.264 176.600 0.063 0.000 1.044 83 E CA 2.741 59.179 56.400 0.064 0.000 0.857 83 E CB -0.567 29.160 29.700 0.045 0.000 0.764 83 E HN 1.304 nan 8.360 nan 0.000 0.462 84 S N 0.847 116.585 115.700 0.064 0.000 2.400 84 S HA -0.140 4.331 4.470 0.002 0.000 0.232 84 S C 2.052 176.690 174.600 0.063 0.000 1.025 84 S CA 1.211 59.440 58.200 0.049 0.000 0.993 84 S CB -0.318 62.915 63.200 0.056 0.000 0.808 84 S HN 0.243 nan 8.310 nan 0.000 0.478 85 I N 1.884 122.532 120.570 0.131 0.000 2.339 85 I HA 0.052 4.223 4.170 0.002 0.000 0.245 85 I C 2.470 178.712 176.117 0.208 0.000 1.096 85 I CA 0.544 61.981 61.300 0.228 0.000 1.408 85 I CB -1.243 36.933 38.000 0.293 0.000 1.092 85 I HN 0.295 nan 8.210 nan 0.000 0.423 86 I N 0.898 121.559 120.570 0.152 0.000 2.118 86 I HA -0.360 3.812 4.170 0.002 0.000 0.241 86 I C 2.553 178.719 176.117 0.082 0.000 1.070 86 I CA 1.816 63.189 61.300 0.122 0.000 1.327 86 I CB -0.726 37.329 38.000 0.091 0.000 1.034 86 I HN 0.223 nan 8.210 nan 0.000 0.405 87 T N 0.286 114.865 114.554 0.042 0.000 2.674 87 T HA -0.245 4.107 4.350 0.002 0.000 0.265 87 T C 1.963 176.628 174.700 -0.059 0.000 1.039 87 T CA 1.648 63.747 62.100 -0.002 0.000 1.150 87 T CB -0.202 68.658 68.868 -0.013 0.000 0.864 87 T HN 0.286 nan 8.240 nan 0.000 0.427 88 K N -0.198 120.117 120.400 -0.141 0.000 2.026 88 K HA -0.058 4.263 4.320 0.002 0.000 0.208 88 K C 1.526 177.824 176.600 -0.502 0.000 1.048 88 K CA 1.463 57.511 56.287 -0.398 0.000 0.929 88 K CB -0.146 31.956 32.500 -0.663 0.000 0.713 88 K HN 0.300 nan 8.250 nan 0.000 0.439 89 F N -0.627 119.354 119.950 0.052 0.000 2.749 89 F HA 0.278 4.806 4.527 0.002 0.000 0.300 89 F C 1.375 177.200 175.800 0.043 0.000 1.103 89 F CA 0.465 58.497 58.000 0.053 0.000 1.342 89 F CB 0.743 39.784 39.000 0.068 0.000 1.098 89 F HN 0.281 nan 8.300 nan 0.000 0.586 90 G N 0.591 109.474 108.800 0.138 0.000 2.153 90 G HA2 -0.261 3.701 3.960 0.002 0.000 0.252 90 G HA3 -0.261 3.701 3.960 0.002 0.000 0.252 90 G C 0.326 175.288 174.900 0.104 0.000 0.994 90 G CA 0.490 45.649 45.100 0.097 0.000 0.698 90 G HN 0.481 nan 8.290 nan 0.000 0.521 91 S N -1.473 114.304 115.700 0.129 0.000 2.600 91 S HA 0.790 5.261 4.470 0.002 0.000 0.300 91 S C 0.877 175.532 174.600 0.091 0.000 1.087 91 S CA 0.507 58.763 58.200 0.094 0.000 0.965 91 S CB 1.902 65.150 63.200 0.080 0.000 1.089 91 S HN 0.557 nan 8.310 nan 0.000 0.496 92 S N 2.104 117.845 115.700 0.069 0.000 2.733 92 S HA 0.276 4.748 4.470 0.002 0.000 0.247 92 S C 0.875 175.509 174.600 0.057 0.000 1.043 92 S CA -0.442 57.799 58.200 0.069 0.000 1.066 92 S CB 0.292 63.527 63.200 0.059 0.000 1.045 92 S HN 0.676 nan 8.310 nan 0.000 0.586 93 K N 1.278 121.701 120.400 0.039 0.000 2.370 93 K HA 0.183 4.504 4.320 0.002 0.000 0.194 93 K C 0.373 176.971 176.600 -0.002 0.000 1.070 93 K CA 0.496 56.794 56.287 0.018 0.000 0.998 93 K CB 0.572 33.075 32.500 0.006 0.000 0.911 93 K HN 0.520 nan 8.250 nan 0.000 0.533 94 E N -0.152 120.045 120.200 -0.004 0.000 2.454 94 E HA 0.277 4.628 4.350 0.002 0.000 0.279 94 E C -1.242 175.318 176.600 -0.067 0.000 1.029 94 E CA -1.017 55.355 56.400 -0.046 0.000 0.831 94 E CB 0.806 30.466 29.700 -0.066 0.000 1.405 94 E HN -0.273 nan 8.360 nan 0.000 0.463 95 L N 1.823 122.950 121.223 -0.160 0.000 2.439 95 L HA 0.214 4.555 4.340 0.002 0.000 0.269 95 L C -1.425 175.250 176.870 -0.325 0.000 1.179 95 L CA -1.950 52.699 54.840 -0.319 0.000 0.828 95 L CB -0.114 41.583 42.059 -0.605 0.000 1.106 95 L HN 0.607 nan 8.230 nan 0.000 0.467 96 P HA 0.013 nan 4.420 nan 0.000 0.245 96 P C -0.627 176.578 177.300 -0.157 0.000 1.212 96 P CA 0.529 63.410 63.100 -0.366 0.000 0.774 96 P CB -0.029 31.116 31.700 -0.924 0.000 0.999 97 F N -1.846 118.060 119.950 -0.074 0.000 2.620 97 F HA 0.664 5.192 4.527 0.002 0.000 0.320 97 F C -1.199 174.587 175.800 -0.023 0.000 1.069 97 F CA -2.120 55.865 58.000 -0.025 0.000 0.953 97 F CB 0.906 39.899 39.000 -0.012 0.000 1.322 97 F HN -0.361 nan 8.300 nan 0.000 0.479 98 L N 2.691 124.034 121.223 0.200 0.000 2.341 98 L HA 0.555 4.896 4.340 0.002 0.000 0.278 98 L C -1.858 175.149 176.870 0.229 0.000 1.005 98 L CA -0.777 54.137 54.840 0.124 0.000 0.818 98 L CB 1.869 43.902 42.059 -0.043 0.000 1.259 98 L HN 0.778 nan 8.230 nan 0.000 0.418 99 F N 4.952 124.944 119.950 0.071 0.000 2.493 99 F HA 0.552 5.080 4.527 0.002 0.000 0.329 99 F C -0.771 175.020 175.800 -0.014 0.000 1.126 99 F CA -0.729 57.283 58.000 0.020 0.000 0.937 99 F CB 1.329 40.421 39.000 0.153 0.000 1.146 99 F HN 0.335 nan 8.300 nan 0.000 0.442 100 K N 3.748 124.021 120.400 -0.212 0.000 2.480 100 K HA 0.763 5.084 4.320 0.002 0.000 0.258 100 K C -1.714 174.723 176.600 -0.271 0.000 0.990 100 K CA -1.176 54.977 56.287 -0.223 0.000 0.857 100 K CB 2.857 35.246 32.500 -0.185 0.000 1.384 100 K HN 0.300 nan 8.250 nan 0.000 0.446 101 V N 2.464 122.323 119.914 -0.092 0.000 2.459 101 V HA 0.397 4.519 4.120 0.002 0.000 0.295 101 V C -0.976 175.155 176.094 0.060 0.000 1.029 101 V CA -0.891 61.388 62.300 -0.035 0.000 0.874 101 V CB 1.265 33.130 31.823 0.071 0.000 0.985 101 V HN 0.467 nan 8.190 nan 0.000 0.438 102 L N 3.493 124.747 121.223 0.053 0.000 2.334 102 L HA 0.630 4.972 4.340 0.002 0.000 0.276 102 L C 0.240 177.212 176.870 0.169 0.000 1.014 102 L CA 0.278 55.241 54.840 0.205 0.000 0.815 102 L CB 2.254 44.458 42.059 0.242 0.000 1.268 102 L HN 0.624 nan 8.230 nan 0.000 0.428 103 S N 3.796 119.657 115.700 0.267 0.000 2.542 103 S HA 0.574 5.045 4.470 0.002 0.000 0.245 103 S C -0.396 174.405 174.600 0.335 0.000 1.325 103 S CA -0.356 57.955 58.200 0.186 0.000 1.176 103 S CB 0.143 63.384 63.200 0.068 0.000 1.045 103 S HN 0.335 nan 8.310 nan 0.000 0.481 104 I N 2.661 123.425 120.570 0.323 0.000 2.304 104 I HA 0.318 4.490 4.170 0.002 0.000 0.291 104 I C 1.232 177.480 176.117 0.218 0.000 1.018 104 I CA -0.254 61.263 61.300 0.363 0.000 1.260 104 I CB 1.409 39.552 38.000 0.238 0.000 1.390 104 I HN 0.440 nan 8.210 nan 0.000 0.475 105 E N 5.769 126.119 120.200 0.251 0.000 2.132 105 E HA 0.139 4.490 4.350 0.002 0.000 0.193 105 E C -0.055 176.606 176.600 0.101 0.000 0.951 105 E CA 1.181 57.666 56.400 0.142 0.000 0.843 105 E CB 0.510 30.287 29.700 0.129 0.000 0.807 105 E HN 0.423 nan 8.360 nan 0.000 0.467 106 K N 0.318 120.821 120.400 0.170 0.000 2.259 106 K HA 0.355 4.676 4.320 0.002 0.000 0.249 106 K C -0.981 175.649 176.600 0.050 0.000 0.942 106 K CA -0.973 55.373 56.287 0.097 0.000 0.816 106 K CB 2.695 35.276 32.500 0.134 0.000 1.155 106 K HN -0.024 nan 8.250 nan 0.000 0.428 107 V N 4.254 124.144 119.914 -0.040 0.000 2.788 107 V HA 0.011 4.132 4.120 0.002 0.000 0.307 107 V C 0.058 176.087 176.094 -0.108 0.000 1.069 107 V CA 0.248 62.460 62.300 -0.146 0.000 1.173 107 V CB 0.029 31.632 31.823 -0.367 0.000 0.925 107 V HN 0.519 nan 8.190 nan 0.000 0.492 108 L N 5.346 126.443 121.223 -0.211 0.000 2.472 108 L HA 0.512 4.853 4.340 0.002 0.000 0.256 108 L C 0.762 177.519 176.870 -0.188 0.000 1.111 108 L CA -0.536 54.126 54.840 -0.297 0.000 0.800 108 L CB 1.224 42.981 42.059 -0.503 0.000 1.286 108 L HN 0.793 nan 8.230 nan 0.000 0.479 109 S N -0.110 115.465 115.700 -0.208 0.000 2.572 109 S HA 0.334 4.805 4.470 0.002 0.000 0.279 109 S C -0.225 174.270 174.600 -0.175 0.000 1.341 109 S CA -0.682 57.416 58.200 -0.170 0.000 1.043 109 S CB 0.202 63.292 63.200 -0.184 0.000 0.887 109 S HN 0.353 nan 8.310 nan 0.000 0.516 110 I N 3.257 123.749 120.570 -0.131 0.000 2.517 110 I HA 0.183 4.354 4.170 0.002 0.000 0.285 110 I C 0.675 176.608 176.117 -0.306 0.000 1.106 110 I CA 0.156 61.345 61.300 -0.184 0.000 1.402 110 I CB -0.138 37.757 38.000 -0.176 0.000 1.399 110 I HN 0.789 nan 8.210 nan 0.000 0.535 111 Q N 5.795 125.306 119.800 -0.483 0.000 2.534 111 Q HA 0.907 5.248 4.340 0.002 0.000 0.290 111 Q C -1.822 173.722 176.000 -0.761 0.000 0.991 111 Q CA -1.238 54.232 55.803 -0.555 0.000 0.783 111 Q CB 2.514 30.942 28.738 -0.517 0.000 1.470 111 Q HN 0.625 nan 8.270 nan 0.000 0.406 112 A N 0.905 123.353 122.820 -0.619 0.000 2.587 112 A HA 0.739 5.060 4.320 0.002 0.000 0.293 112 A C -1.677 175.563 177.584 -0.574 0.000 1.087 112 A CA -0.701 51.031 52.037 -0.509 0.000 0.692 112 A CB 1.590 20.426 19.000 -0.273 0.000 1.291 112 A HN 0.724 nan 8.150 nan 0.000 0.407 113 H N 1.038 120.128 119.070 0.032 0.000 2.572 113 H HA 0.519 5.076 4.556 0.002 0.000 0.359 113 H C -2.640 172.711 175.328 0.040 0.000 1.134 113 H CA -1.625 54.452 56.048 0.048 0.000 1.187 113 H CB 1.950 31.744 29.762 0.054 0.000 1.597 113 H HN 0.528 nan 8.280 nan 0.000 0.524 114 P HA -0.035 nan 4.420 nan 0.000 0.272 114 P C -0.252 177.142 177.300 0.157 0.000 1.240 114 P CA -0.300 62.863 63.100 0.104 0.000 0.791 114 P CB 1.198 32.934 31.700 0.060 0.000 0.978 115 D N 0.736 121.213 120.400 0.127 0.000 2.447 115 D HA 0.082 4.724 4.640 0.002 0.000 0.265 115 D C 1.073 177.444 176.300 0.119 0.000 1.250 115 D CA -0.404 53.694 54.000 0.164 0.000 1.046 115 D CB 0.331 41.200 40.800 0.115 0.000 1.095 115 D HN 0.251 nan 8.370 nan 0.000 0.555 116 K N -0.504 119.918 120.400 0.037 0.000 2.057 116 K HA -0.158 4.164 4.320 0.002 0.000 0.206 116 K C 1.973 178.576 176.600 0.005 0.000 1.050 116 K CA 1.264 57.529 56.287 -0.036 0.000 0.935 116 K CB -0.170 32.238 32.500 -0.153 0.000 0.715 116 K HN 0.411 nan 8.250 nan 0.000 0.439 117 K N 1.336 121.743 120.400 0.011 0.000 2.026 117 K HA -0.165 4.156 4.320 0.002 0.000 0.208 117 K C 2.142 178.753 176.600 0.019 0.000 1.048 117 K CA 1.149 57.446 56.287 0.016 0.000 0.929 117 K CB -0.111 32.399 32.500 0.017 0.000 0.713 117 K HN 0.060 nan 8.250 nan 0.000 0.439 118 L N 0.954 122.188 121.223 0.020 0.000 2.109 118 L HA 0.079 4.421 4.340 0.002 0.000 0.207 118 L C 2.218 179.083 176.870 -0.009 0.000 1.086 118 L CA 2.060 56.900 54.840 -0.001 0.000 0.760 118 L CB -0.887 41.169 42.059 -0.005 0.000 0.910 118 L HN 0.341 nan 8.230 nan 0.000 0.437 119 G N -0.727 108.088 108.800 0.025 0.000 2.476 119 G HA2 -0.338 3.623 3.960 0.002 0.000 0.218 119 G HA3 -0.338 3.623 3.960 0.002 0.000 0.218 119 G C 1.590 176.534 174.900 0.072 0.000 1.164 119 G CA 0.918 46.048 45.100 0.050 0.000 0.768 119 G HN 0.614 nan 8.290 nan 0.000 0.560 120 A N 0.159 123.018 122.820 0.064 0.000 1.930 120 A HA -0.023 4.299 4.320 0.002 0.000 0.217 120 A C 2.351 179.991 177.584 0.094 0.000 1.175 120 A CA 1.855 53.950 52.037 0.097 0.000 0.627 120 A CB -0.359 18.680 19.000 0.065 0.000 0.815 120 A HN 0.483 nan 8.150 nan 0.000 0.443 121 Q N -0.741 119.085 119.800 0.043 0.000 2.020 121 Q HA -0.162 4.180 4.340 0.002 0.000 0.202 121 Q C 1.947 177.951 176.000 0.006 0.000 0.982 121 Q CA 1.410 57.224 55.803 0.019 0.000 0.838 121 Q CB -0.378 28.359 28.738 -0.002 0.000 0.899 121 Q HN 0.495 nan 8.270 nan 0.000 0.423 122 L N -0.081 121.112 121.223 -0.049 0.000 2.042 122 L HA -0.208 4.133 4.340 0.002 0.000 0.210 122 L C 2.353 179.280 176.870 0.095 0.000 1.076 122 L CA 1.990 56.738 54.840 -0.152 0.000 0.749 122 L CB -1.137 40.570 42.059 -0.587 0.000 0.893 122 L HN 0.305 nan 8.230 nan 0.000 0.432 123 H N -0.333 118.777 119.070 0.068 0.000 2.353 123 H HA -0.083 4.474 4.556 0.002 0.000 0.300 123 H C 2.063 177.455 175.328 0.106 0.000 1.090 123 H CA 1.548 57.680 56.048 0.140 0.000 1.327 123 H CB 0.034 29.865 29.762 0.114 0.000 1.383 123 H HN 0.259 nan 8.280 nan 0.000 0.508 124 A N 0.493 123.312 122.820 -0.002 0.000 1.902 124 A HA -0.015 4.306 4.320 0.002 0.000 0.217 124 A C 2.582 180.138 177.584 -0.046 0.000 1.181 124 A CA 1.839 53.833 52.037 -0.071 0.000 0.623 124 A CB -1.208 17.792 19.000 0.000 0.000 0.818 124 A HN 0.589 nan 8.150 nan 0.000 0.443 125 A N -1.510 121.315 122.820 0.009 0.000 1.930 125 A HA 0.118 4.439 4.320 0.002 0.000 0.215 125 A C 0.967 178.589 177.584 0.063 0.000 1.176 125 A CA 1.601 53.656 52.037 0.030 0.000 0.632 125 A CB -0.020 19.003 19.000 0.039 0.000 0.819 125 A HN 0.375 nan 8.150 nan 0.000 0.445 126 D N -1.998 118.484 120.400 0.137 0.000 2.621 126 D HA 0.243 4.884 4.640 0.002 0.000 0.274 126 D C -2.206 174.232 176.300 0.229 0.000 1.215 126 D CA -1.567 52.551 54.000 0.198 0.000 0.810 126 D CB 0.976 41.979 40.800 0.339 0.000 1.248 126 D HN 0.011 nan 8.370 nan 0.000 0.517 127 P HA -0.174 nan 4.420 nan 0.000 0.219 127 P C 0.834 178.190 177.300 0.094 0.000 1.146 127 P CA 0.914 64.059 63.100 0.075 0.000 0.808 127 P CB 0.479 32.133 31.700 -0.078 0.000 0.779 128 K N 0.173 120.586 120.400 0.023 0.000 2.103 128 K HA -0.081 4.241 4.320 0.002 0.000 0.204 128 K C 1.669 178.217 176.600 -0.087 0.000 1.052 128 K CA 1.438 57.707 56.287 -0.031 0.000 0.945 128 K CB -1.093 31.362 32.500 -0.074 0.000 0.722 128 K HN 0.252 nan 8.250 nan 0.000 0.443 129 N N -1.287 117.316 118.700 -0.162 0.000 2.415 129 N HA 0.052 4.793 4.740 0.002 0.000 0.174 129 N C -0.687 174.419 175.510 -0.674 0.000 1.048 129 N CA 0.130 52.919 53.050 -0.434 0.000 0.895 129 N CB 0.382 38.543 38.487 -0.543 0.000 1.036 129 N HN 0.058 nan 8.380 nan 0.000 0.449 130 Y N 0.677 121.080 120.300 0.171 0.000 2.686 130 Y HA 0.316 4.868 4.550 0.002 0.000 0.331 130 Y C -1.825 174.246 175.900 0.286 0.000 0.996 130 Y CA -2.538 55.686 58.100 0.206 0.000 1.293 130 Y CB 1.268 39.853 38.460 0.208 0.000 1.092 130 Y HN -0.007 nan 8.280 nan 0.000 0.524 131 P HA -0.134 nan 4.420 nan 0.000 0.217 131 P C -0.175 177.115 177.300 -0.017 0.000 1.150 131 P CA 1.522 64.721 63.100 0.165 0.000 0.832 131 P CB 0.896 32.660 31.700 0.106 0.000 0.787 132 D N -1.502 118.826 120.400 -0.121 0.000 2.687 132 D HA 0.113 4.754 4.640 0.002 0.000 0.264 132 D C -0.279 175.807 176.300 -0.357 0.000 1.091 132 D CA -0.456 53.317 54.000 -0.378 0.000 1.123 132 D CB 0.836 41.570 40.800 -0.109 0.000 1.407 132 D HN -0.295 nan 8.370 nan 0.000 0.591 133 D N -1.148 119.093 120.400 -0.266 0.000 2.349 133 D HA 0.053 4.694 4.640 0.002 0.000 0.214 133 D C -0.175 176.136 176.300 0.019 0.000 1.063 133 D CA 0.049 54.008 54.000 -0.068 0.000 0.847 133 D CB 0.074 40.840 40.800 -0.056 0.000 0.933 133 D HN 0.217 nan 8.370 nan 0.000 0.513 134 N N -0.662 118.064 118.700 0.043 0.000 2.485 134 N HA 0.153 4.895 4.740 0.002 0.000 0.280 134 N C -0.219 175.403 175.510 0.187 0.000 1.205 134 N CA -0.475 52.636 53.050 0.101 0.000 0.959 134 N CB 0.904 39.469 38.487 0.130 0.000 1.206 134 N HN 0.193 nan 8.380 nan 0.000 0.545 135 H N -1.228 117.885 119.070 0.072 0.000 2.490 135 H HA 0.439 4.997 4.556 0.002 0.000 0.354 135 H C -0.499 174.869 175.328 0.067 0.000 1.365 135 H CA -0.757 55.339 56.048 0.080 0.000 1.413 135 H CB 1.092 30.904 29.762 0.082 0.000 1.631 135 H HN 0.264 nan 8.280 nan 0.000 0.607 136 K N 1.455 121.853 120.400 -0.004 0.000 3.157 136 K HA 0.204 4.525 4.320 0.002 0.000 0.173 136 K C -2.958 173.468 176.600 -0.289 0.000 1.127 136 K CA -1.858 54.323 56.287 -0.176 0.000 0.849 136 K CB 1.065 33.416 32.500 -0.248 0.000 1.038 136 K HN 0.519 nan 8.250 nan 0.000 0.603 137 P HA 0.015 nan 4.420 nan 0.000 0.266 137 P C -0.928 176.411 177.300 0.064 0.000 1.195 137 P CA 0.314 63.356 63.100 -0.096 0.000 0.768 137 P CB 0.997 32.690 31.700 -0.011 0.000 0.838 138 E N 1.646 121.850 120.200 0.007 0.000 2.367 138 E HA 0.636 4.987 4.350 0.002 0.000 0.273 138 E C -0.747 175.935 176.600 0.137 0.000 0.903 138 E CA -0.845 55.579 56.400 0.040 0.000 0.764 138 E CB 2.505 32.154 29.700 -0.084 0.000 1.252 138 E HN 0.402 nan 8.360 nan 0.000 0.446 139 M N 1.792 121.452 119.600 0.100 0.000 2.386 139 M HA 0.692 5.174 4.480 0.002 0.000 0.293 139 M C -1.967 174.252 176.300 -0.135 0.000 1.120 139 M CA -0.545 54.813 55.300 0.096 0.000 0.909 139 M CB 1.794 34.566 32.600 0.286 0.000 1.661 139 M HN 0.674 nan 8.290 nan 0.000 0.452 140 A N 5.669 128.342 122.820 -0.246 0.000 2.331 140 A HA 0.859 5.180 4.320 0.002 0.000 0.320 140 A C -1.309 175.980 177.584 -0.490 0.000 1.138 140 A CA -0.656 51.104 52.037 -0.462 0.000 0.790 140 A CB 0.841 19.405 19.000 -0.726 0.000 1.206 140 A HN 0.868 nan 8.150 nan 0.000 0.470 141 I N 1.929 122.191 120.570 -0.514 0.000 2.466 141 I HA 0.476 4.647 4.170 0.002 0.000 0.289 141 I C 0.553 176.397 176.117 -0.455 0.000 1.026 141 I CA -0.617 60.396 61.300 -0.478 0.000 1.078 141 I CB 2.060 39.766 38.000 -0.490 0.000 1.249 141 I HN 0.723 nan 8.210 nan 0.000 0.429 142 A N 5.496 128.111 122.820 -0.341 0.000 2.454 142 A HA 0.372 4.693 4.320 0.002 0.000 0.260 142 A C 0.872 178.388 177.584 -0.113 0.000 1.106 142 A CA -0.180 51.724 52.037 -0.221 0.000 0.780 142 A CB 0.526 19.473 19.000 -0.089 0.000 1.044 142 A HN 0.644 nan 8.150 nan 0.000 0.498 143 V N 2.447 122.310 119.914 -0.085 0.000 2.500 143 V HA 0.016 4.137 4.120 0.002 0.000 0.243 143 V C 1.509 177.641 176.094 0.062 0.000 1.039 143 V CA 2.119 64.433 62.300 0.023 0.000 1.053 143 V CB -0.523 31.326 31.823 0.042 0.000 0.695 143 V HN 1.025 nan 8.190 nan 0.000 0.463 144 T N -2.822 111.756 114.554 0.039 0.000 2.930 144 T HA 0.423 4.775 4.350 0.002 0.000 0.290 144 T C -0.891 173.849 174.700 0.068 0.000 1.052 144 T CA -0.801 61.330 62.100 0.051 0.000 1.017 144 T CB 1.802 70.693 68.868 0.039 0.000 1.137 144 T HN 0.048 nan 8.240 nan 0.000 0.511 145 D N 0.835 121.273 120.400 0.064 0.000 2.525 145 D HA 0.288 4.929 4.640 0.002 0.000 0.235 145 D C -0.790 175.585 176.300 0.124 0.000 1.137 145 D CA 0.545 54.590 54.000 0.076 0.000 0.868 145 D CB 0.084 40.908 40.800 0.040 0.000 1.180 145 D HN 0.519 nan 8.370 nan 0.000 0.465 146 F N 0.827 120.741 119.950 -0.061 0.000 2.577 146 F HA 0.400 4.929 4.527 0.003 0.000 0.318 146 F C -0.712 175.043 175.800 -0.075 0.000 1.065 146 F CA -0.720 57.232 58.000 -0.080 0.000 0.929 146 F CB 1.660 40.587 39.000 -0.122 0.000 1.237 146 F HN 0.177 nan 8.300 nan 0.000 0.468 147 E N 2.324 121.948 120.200 -0.960 0.000 2.293 147 E HA 0.695 5.046 4.350 0.002 0.000 0.270 147 E C -0.925 174.954 176.600 -1.202 0.000 0.879 147 E CA -1.190 54.754 56.400 -0.759 0.000 0.756 147 E CB 2.332 31.831 29.700 -0.334 0.000 1.208 147 E HN 0.930 nan 8.360 nan 0.000 0.428 148 G N 1.025 109.459 108.800 -0.609 0.000 2.645 148 G HA2 0.554 4.515 3.960 0.002 0.000 0.292 148 G HA3 0.554 4.515 3.960 0.002 0.000 0.292 148 G C -1.753 173.021 174.900 -0.211 0.000 1.415 148 G CA -0.687 44.187 45.100 -0.377 0.000 0.785 148 G HN 0.231 nan 8.290 nan 0.000 0.483 149 F N -0.308 119.701 119.950 0.099 0.000 2.421 149 F HA 0.694 5.222 4.527 0.002 0.000 0.337 149 F C 0.381 176.245 175.800 0.107 0.000 1.105 149 F CA -1.237 56.813 58.000 0.083 0.000 1.049 149 F CB 1.993 41.007 39.000 0.023 0.000 1.139 149 F HN 0.469 nan 8.300 nan 0.000 0.479 150 C N 3.170 122.639 119.300 0.282 0.000 2.887 150 C HA 0.660 5.121 4.460 0.002 0.000 0.379 150 C C -0.138 174.887 174.990 0.058 0.000 1.064 150 C CA 0.153 59.265 59.018 0.157 0.000 1.282 150 C CB -0.206 27.625 27.740 0.153 0.000 1.749 150 C HN 1.384 nan 8.230 nan 0.000 0.489 151 G N 4.592 113.352 108.800 -0.067 0.000 2.787 151 G HA2 -0.051 3.910 3.960 0.002 0.000 0.685 151 G HA3 -0.051 3.910 3.960 0.002 0.000 0.685 151 G C -0.697 174.094 174.900 -0.183 0.000 1.437 151 G CA -0.517 44.495 45.100 -0.146 0.000 0.872 151 G HN 0.905 nan 8.290 nan 0.000 0.566 152 F N 1.393 121.352 119.950 0.015 0.000 2.506 152 F HA 0.346 4.874 4.527 0.002 0.000 0.351 152 F C 1.694 177.562 175.800 0.114 0.000 1.136 152 F CA 0.321 58.350 58.000 0.049 0.000 1.298 152 F CB 0.687 39.736 39.000 0.082 0.000 1.145 152 F HN 0.441 nan 8.300 nan 0.000 0.593 153 K N 3.577 124.168 120.400 0.318 0.000 2.319 153 K HA 0.174 4.495 4.320 0.002 0.000 0.265 153 K C -2.360 174.410 176.600 0.282 0.000 1.000 153 K CA -1.509 54.928 56.287 0.250 0.000 0.943 153 K CB -0.143 32.477 32.500 0.200 0.000 0.950 153 K HN 0.242 nan 8.250 nan 0.000 0.485 154 P HA -0.136 nan 4.420 nan 0.000 0.264 154 P C 0.458 177.869 177.300 0.185 0.000 1.173 154 P CA 0.083 63.335 63.100 0.252 0.000 0.761 154 P CB 0.329 32.142 31.700 0.189 0.000 0.794 155 L N 3.369 124.654 121.223 0.104 0.000 2.079 155 L HA -0.194 4.148 4.340 0.002 0.000 0.210 155 L C 2.042 178.973 176.870 0.102 0.000 1.081 155 L CA 1.954 56.821 54.840 0.045 0.000 0.752 155 L CB -1.271 40.626 42.059 -0.271 0.000 0.896 155 L HN 0.515 nan 8.230 nan 0.000 0.433 156 D N -1.364 119.076 120.400 0.065 0.000 2.144 156 D HA -0.248 4.393 4.640 0.002 0.000 0.199 156 D C 1.785 178.142 176.300 0.095 0.000 0.984 156 D CA 1.119 55.158 54.000 0.065 0.000 0.834 156 D CB -0.336 40.492 40.800 0.047 0.000 0.955 156 D HN 0.467 nan 8.370 nan 0.000 0.465 157 Q N 0.113 119.979 119.800 0.110 0.000 2.119 157 Q HA 0.033 4.375 4.340 0.002 0.000 0.201 157 Q C 2.695 178.764 176.000 0.115 0.000 0.972 157 Q CA 0.662 56.530 55.803 0.108 0.000 0.847 157 Q CB 0.022 28.831 28.738 0.119 0.000 0.903 157 Q HN 0.337 nan 8.270 nan 0.000 0.433 158 L N 0.114 121.424 121.223 0.146 0.000 2.056 158 L HA -0.148 4.193 4.340 0.002 0.000 0.207 158 L C 2.521 179.471 176.870 0.134 0.000 1.078 158 L CA 0.875 55.785 54.840 0.116 0.000 0.749 158 L CB -0.631 41.500 42.059 0.120 0.000 0.901 158 L HN 0.221 nan 8.230 nan 0.000 0.433 159 A N 0.179 123.168 122.820 0.281 0.000 1.908 159 A HA -0.266 4.055 4.320 0.002 0.000 0.218 159 A C 2.412 180.065 177.584 0.115 0.000 1.181 159 A CA 2.000 54.195 52.037 0.263 0.000 0.627 159 A CB -0.475 18.654 19.000 0.216 0.000 0.818 159 A HN 0.317 nan 8.150 nan 0.000 0.445 160 K N -0.877 119.573 120.400 0.083 0.000 2.057 160 K HA -0.146 4.175 4.320 0.002 0.000 0.207 160 K C 2.013 178.626 176.600 0.022 0.000 1.049 160 K CA 1.880 58.193 56.287 0.043 0.000 0.931 160 K CB -0.327 32.196 32.500 0.038 0.000 0.714 160 K HN 0.489 nan 8.250 nan 0.000 0.440 161 T N 2.088 116.661 114.554 0.031 0.000 2.708 161 T HA -0.116 4.235 4.350 0.002 0.000 0.266 161 T C 1.873 176.573 174.700 0.001 0.000 1.037 161 T CA 1.336 63.446 62.100 0.017 0.000 1.146 161 T CB -0.196 68.701 68.868 0.048 0.000 0.865 161 T HN 0.157 nan 8.240 nan 0.000 0.435 162 L N 0.776 121.992 121.223 -0.011 0.000 2.042 162 L HA -0.147 4.194 4.340 0.002 0.000 0.210 162 L C 3.042 179.905 176.870 -0.011 0.000 1.076 162 L CA 1.428 56.248 54.840 -0.033 0.000 0.749 162 L CB -0.679 41.334 42.059 -0.078 0.000 0.893 162 L HN 0.272 nan 8.230 nan 0.000 0.432 163 A N -1.396 121.427 122.820 0.005 0.000 1.929 163 A HA -0.142 4.179 4.320 0.002 0.000 0.216 163 A C 2.309 179.883 177.584 -0.017 0.000 1.176 163 A CA 2.061 54.099 52.037 0.001 0.000 0.628 163 A CB -0.538 18.470 19.000 0.013 0.000 0.816 163 A HN 0.334 nan 8.150 nan 0.000 0.444 164 T N -1.104 113.430 114.554 -0.034 0.000 3.051 164 T HA 0.215 4.566 4.350 0.002 0.000 0.255 164 T C 0.131 174.769 174.700 -0.104 0.000 1.085 164 T CA 0.561 62.618 62.100 -0.071 0.000 1.109 164 T CB 0.020 68.835 68.868 -0.087 0.000 0.921 164 T HN 0.015 nan 8.240 nan 0.000 0.488 165 V N 3.352 123.228 119.914 -0.064 0.000 2.293 165 V HA 0.250 4.371 4.120 0.002 0.000 0.275 165 V C -1.792 174.326 176.094 0.040 0.000 1.021 165 V CA -1.694 60.587 62.300 -0.032 0.000 0.815 165 V CB 1.432 33.270 31.823 0.026 0.000 1.025 165 V HN 0.088 nan 8.190 nan 0.000 0.448 166 P HA -0.155 nan 4.420 nan 0.000 0.216 166 P C 1.304 178.642 177.300 0.063 0.000 1.153 166 P CA 1.215 64.339 63.100 0.040 0.000 0.858 166 P CB 0.440 32.164 31.700 0.039 0.000 0.789 167 E N -1.029 119.250 120.200 0.132 0.000 2.153 167 E HA -0.147 4.204 4.350 0.002 0.000 0.194 167 E C 1.833 178.488 176.600 0.092 0.000 0.988 167 E CA 0.722 57.223 56.400 0.169 0.000 0.811 167 E CB -1.162 28.742 29.700 0.340 0.000 0.746 167 E HN 0.163 nan 8.360 nan 0.000 0.466 168 L N 1.052 122.360 121.223 0.142 0.000 2.068 168 L HA -0.044 4.297 4.340 0.002 0.000 0.204 168 L C 1.867 178.688 176.870 -0.081 0.000 1.076 168 L CA 1.610 56.450 54.840 -0.001 0.000 0.753 168 L CB -0.688 41.447 42.059 0.128 0.000 0.910 168 L HN 0.128 nan 8.230 nan 0.000 0.439 169 N N 0.058 118.740 118.700 -0.030 0.000 2.094 169 N HA -0.307 4.434 4.740 0.002 0.000 0.191 169 N C 1.856 177.330 175.510 -0.061 0.000 1.023 169 N CA 2.005 55.028 53.050 -0.045 0.000 0.857 169 N CB -0.038 38.437 38.487 -0.020 0.000 1.013 169 N HN 0.576 nan 8.380 nan 0.000 0.426 170 E N 0.213 120.381 120.200 -0.055 0.000 2.038 170 E HA -0.116 4.235 4.350 0.002 0.000 0.195 170 E C 2.271 178.809 176.600 -0.104 0.000 1.000 170 E CA 1.480 57.843 56.400 -0.062 0.000 0.803 170 E CB -0.086 29.588 29.700 -0.043 0.000 0.750 170 E HN 0.417 nan 8.360 nan 0.000 0.448 171 I N 0.739 121.209 120.570 -0.166 0.000 2.179 171 I HA -0.266 3.905 4.170 0.002 0.000 0.242 171 I C 2.069 178.080 176.117 -0.175 0.000 1.088 171 I CA 0.592 61.762 61.300 -0.216 0.000 1.357 171 I CB -0.272 37.496 38.000 -0.388 0.000 1.051 171 I HN 0.247 nan 8.210 nan 0.000 0.409 172 I N 0.655 121.126 120.570 -0.164 0.000 2.252 172 I HA -0.010 4.162 4.170 0.002 0.000 0.245 172 I C 1.181 177.239 176.117 -0.099 0.000 1.102 172 I CA 1.162 62.379 61.300 -0.138 0.000 1.385 172 I CB -1.912 36.002 38.000 -0.144 0.000 1.064 172 I HN 0.374 nan 8.210 nan 0.000 0.414 173 G N 1.171 109.922 108.800 -0.082 0.000 2.911 173 G HA2 -0.137 3.825 3.960 0.002 0.000 0.686 173 G HA3 -0.137 3.825 3.960 0.002 0.000 0.686 173 G C 0.430 175.305 174.900 -0.043 0.000 1.136 173 G CA 0.170 45.235 45.100 -0.058 0.000 0.764 173 G HN 0.352 nan 8.290 nan 0.000 0.626 174 Q N 1.026 120.808 119.800 -0.031 0.000 2.124 174 Q HA -0.045 4.297 4.340 0.002 0.000 0.202 174 Q C 1.902 177.894 176.000 -0.013 0.000 0.977 174 Q CA 2.849 58.641 55.803 -0.019 0.000 0.850 174 Q CB -0.191 28.538 28.738 -0.016 0.000 0.901 174 Q HN 0.737 nan 8.270 nan 0.000 0.429 175 E N 0.625 120.815 120.200 -0.016 0.000 2.058 175 E HA -0.144 4.207 4.350 0.002 0.000 0.194 175 E C 1.774 178.371 176.600 -0.004 0.000 0.997 175 E CA 1.353 57.746 56.400 -0.011 0.000 0.801 175 E CB -0.453 29.238 29.700 -0.016 0.000 0.746 175 E HN 0.366 nan 8.360 nan 0.000 0.450 176 L N 0.097 121.313 121.223 -0.012 0.000 2.056 176 L HA -0.085 4.256 4.340 0.002 0.000 0.207 176 L C 2.066 178.952 176.870 0.027 0.000 1.078 176 L CA 1.239 56.077 54.840 -0.004 0.000 0.749 176 L CB -0.439 41.599 42.059 -0.035 0.000 0.901 176 L HN 0.021 nan 8.230 nan 0.000 0.433 177 V N -0.032 119.885 119.914 0.005 0.000 2.255 177 V HA -0.370 3.751 4.120 0.002 0.000 0.247 177 V C 2.303 178.457 176.094 0.100 0.000 1.051 177 V CA 2.201 64.519 62.300 0.030 0.000 1.018 177 V CB -0.726 31.094 31.823 -0.005 0.000 0.641 177 V HN 0.482 nan 8.190 nan 0.000 0.445 178 D N -0.572 119.858 120.400 0.051 0.000 2.126 178 D HA -0.264 4.378 4.640 0.002 0.000 0.190 178 D C 2.279 178.602 176.300 0.039 0.000 1.001 178 D CA 1.922 55.945 54.000 0.037 0.000 0.841 178 D CB -0.110 40.698 40.800 0.013 0.000 0.949 178 D HN 0.583 nan 8.370 nan 0.000 0.446 179 E N -1.212 119.015 120.200 0.044 0.000 2.106 179 E HA -0.181 4.170 4.350 0.002 0.000 0.192 179 E C 1.909 178.523 176.600 0.023 0.000 0.984 179 E CA 0.524 56.938 56.400 0.024 0.000 0.806 179 E CB -0.160 29.553 29.700 0.022 0.000 0.750 179 E HN 0.367 nan 8.360 nan 0.000 0.458 180 F N 1.145 121.056 119.950 -0.065 0.000 2.084 180 F HA -0.098 4.430 4.527 0.002 0.000 0.296 180 F C 1.986 177.742 175.800 -0.073 0.000 1.111 180 F CA 1.511 59.464 58.000 -0.079 0.000 1.224 180 F CB -0.157 38.794 39.000 -0.082 0.000 0.991 180 F HN -0.037 nan 8.300 nan 0.000 0.471 181 I N -0.387 120.231 120.570 0.080 0.000 2.394 181 I HA -0.264 3.907 4.170 0.002 0.000 0.251 181 I C 2.224 178.279 176.117 -0.102 0.000 1.136 181 I CA 1.254 62.548 61.300 -0.010 0.000 1.425 181 I CB -0.550 37.510 38.000 0.099 0.000 1.079 181 I HN 0.132 nan 8.210 nan 0.000 0.425 182 S N 0.534 116.185 115.700 -0.080 0.000 2.395 182 S HA -0.013 4.458 4.470 0.002 0.000 0.225 182 S C 2.070 176.596 174.600 -0.123 0.000 1.027 182 S CA 1.112 59.263 58.200 -0.080 0.000 0.965 182 S CB -0.338 62.833 63.200 -0.049 0.000 0.812 182 S HN 0.601 nan 8.310 nan 0.000 0.482 183 G N 2.657 111.354 108.800 -0.172 0.000 2.395 183 G HA2 0.070 4.031 3.960 0.002 0.000 0.214 183 G HA3 0.070 4.031 3.960 0.002 0.000 0.214 183 G C 0.689 175.444 174.900 -0.241 0.000 1.177 183 G CA 0.020 45.007 45.100 -0.188 0.000 0.794 183 G HN 0.597 nan 8.290 nan 0.000 0.532 184 I N -0.842 119.497 120.570 -0.385 0.000 2.752 184 I HA 0.216 4.387 4.170 0.002 0.000 0.289 184 I C -0.569 175.409 176.117 -0.232 0.000 1.197 184 I CA 0.155 61.221 61.300 -0.390 0.000 1.432 184 I CB 0.574 38.200 38.000 -0.622 0.000 1.359 184 I HN -0.212 nan 8.210 nan 0.000 0.571 185 K N 7.194 127.491 120.400 -0.171 0.000 2.404 185 K HA 0.294 4.615 4.320 0.002 0.000 0.257 185 K C 0.240 176.801 176.600 -0.065 0.000 1.026 185 K CA -0.666 55.565 56.287 -0.094 0.000 0.951 185 K CB 2.014 34.477 32.500 -0.062 0.000 1.203 185 K HN 0.676 nan 8.250 nan 0.000 0.446 186 L N 3.520 124.710 121.223 -0.054 0.000 2.051 186 L HA 0.074 4.415 4.340 0.002 0.000 0.202 186 L C -1.309 175.582 176.870 0.034 0.000 1.097 186 L CA 0.913 55.745 54.840 -0.014 0.000 0.762 186 L CB -1.004 41.043 42.059 -0.020 0.000 0.913 186 L HN 0.349 nan 8.230 nan 0.000 0.447 187 P HA 0.084 nan 4.420 nan 0.000 0.252 187 P C -1.255 176.067 177.300 0.036 0.000 1.183 187 P CA 0.560 63.681 63.100 0.035 0.000 0.973 187 P CB -0.233 31.481 31.700 0.022 0.000 0.990 188 A N 3.452 126.309 122.820 0.060 0.000 2.491 188 A HA 0.502 4.823 4.320 0.002 0.000 0.293 188 A C -0.368 177.261 177.584 0.076 0.000 1.047 188 A CA -0.748 51.328 52.037 0.065 0.000 0.735 188 A CB 1.469 20.514 19.000 0.074 0.000 1.281 188 A HN 0.470 nan 8.150 nan 0.000 0.398 189 E N 1.675 121.904 120.200 0.048 0.000 2.222 189 E HA 0.626 4.977 4.350 0.002 0.000 0.267 189 E C -0.472 176.144 176.600 0.026 0.000 0.963 189 E CA -1.075 55.343 56.400 0.031 0.000 0.837 189 E CB 1.446 31.158 29.700 0.020 0.000 1.183 189 E HN 0.334 nan 8.360 nan 0.000 0.403 190 V N 1.531 121.446 119.914 0.002 0.000 2.681 190 V HA 0.099 4.220 4.120 0.002 0.000 0.306 190 V C 1.515 177.617 176.094 0.014 0.000 1.077 190 V CA 1.624 63.922 62.300 -0.004 0.000 1.224 190 V CB -0.430 31.379 31.823 -0.023 0.000 0.879 190 V HN 1.121 nan 8.190 nan 0.000 0.494 191 G N 3.332 112.147 108.800 0.024 0.000 2.253 191 G HA2 -0.275 3.686 3.960 0.002 0.000 0.251 191 G HA3 -0.275 3.686 3.960 0.002 0.000 0.251 191 G C 0.445 175.362 174.900 0.028 0.000 0.998 191 G CA 0.404 45.519 45.100 0.026 0.000 0.621 191 G HN 1.462 nan 8.290 nan 0.000 0.524 192 S N 0.057 115.775 115.700 0.030 0.000 2.576 192 S HA 0.392 4.863 4.470 0.002 0.000 0.272 192 S C 1.206 175.822 174.600 0.028 0.000 1.352 192 S CA 0.741 58.957 58.200 0.027 0.000 1.021 192 S CB 1.131 64.347 63.200 0.028 0.000 0.887 192 S HN 0.483 nan 8.310 nan 0.000 0.542 193 Q N 0.321 120.132 119.800 0.018 0.000 2.170 193 Q HA -0.131 4.211 4.340 0.002 0.000 0.203 193 Q C 1.138 177.144 176.000 0.010 0.000 0.976 193 Q CA 1.501 57.312 55.803 0.013 0.000 0.858 193 Q CB -0.191 28.549 28.738 0.005 0.000 0.907 193 Q HN 0.719 nan 8.270 nan 0.000 0.433 194 D N 0.526 120.933 120.400 0.012 0.000 2.149 194 D HA -0.137 4.504 4.640 0.002 0.000 0.201 194 D C 1.405 177.725 176.300 0.033 0.000 0.972 194 D CA 1.057 55.060 54.000 0.005 0.000 0.835 194 D CB -0.143 40.658 40.800 0.001 0.000 0.966 194 D HN 0.216 nan 8.370 nan 0.000 0.476 195 D N 0.509 120.949 120.400 0.067 0.000 2.097 195 D HA -0.126 4.515 4.640 0.002 0.000 0.197 195 D C 2.115 178.488 176.300 0.121 0.000 0.984 195 D CA 0.737 54.819 54.000 0.137 0.000 0.826 195 D CB -0.018 40.851 40.800 0.115 0.000 0.973 195 D HN -0.079 nan 8.370 nan 0.000 0.460 196 V N 0.667 120.624 119.914 0.071 0.000 2.252 196 V HA -0.298 3.823 4.120 0.002 0.000 0.249 196 V C 2.348 178.458 176.094 0.026 0.000 1.056 196 V CA 2.218 64.550 62.300 0.053 0.000 1.022 196 V CB -0.993 30.850 31.823 0.033 0.000 0.641 196 V HN 0.334 nan 8.190 nan 0.000 0.445 197 N N 0.335 119.036 118.700 0.001 0.000 2.244 197 N HA -0.139 4.602 4.740 0.002 0.000 0.183 197 N C 1.555 177.025 175.510 -0.067 0.000 1.016 197 N CA 1.249 54.279 53.050 -0.033 0.000 0.866 197 N CB -0.256 38.207 38.487 -0.040 0.000 0.980 197 N HN 0.439 nan 8.380 nan 0.000 0.430 198 N N 0.549 119.208 118.700 -0.068 0.000 2.120 198 N HA -0.102 4.639 4.740 0.002 0.000 0.188 198 N C 1.447 176.887 175.510 -0.117 0.000 1.024 198 N CA 0.946 53.901 53.050 -0.159 0.000 0.852 198 N CB -0.197 38.158 38.487 -0.219 0.000 1.003 198 N HN 0.414 nan 8.380 nan 0.000 0.424 199 R N 0.929 121.432 120.500 0.006 0.000 2.115 199 R HA 0.074 4.415 4.340 0.002 0.000 0.226 199 R C 2.018 178.237 176.300 -0.135 0.000 1.100 199 R CA 0.777 56.887 56.100 0.016 0.000 0.980 199 R CB -0.013 30.387 30.300 0.167 0.000 0.875 199 R HN 0.265 nan 8.270 nan 0.000 0.445 200 K N 0.840 121.183 120.400 -0.094 0.000 2.063 200 K HA -0.121 4.200 4.320 0.002 0.000 0.208 200 K C 2.093 178.609 176.600 -0.141 0.000 1.048 200 K CA 1.242 57.456 56.287 -0.122 0.000 0.928 200 K CB -0.206 32.253 32.500 -0.069 0.000 0.713 200 K HN 0.146 nan 8.250 nan 0.000 0.442 201 L N 1.072 122.237 121.223 -0.097 0.000 2.046 201 L HA -0.183 4.158 4.340 0.002 0.000 0.208 201 L C 2.498 179.393 176.870 0.042 0.000 1.077 201 L CA 0.905 55.740 54.840 -0.009 0.000 0.747 201 L CB -0.374 41.650 42.059 -0.057 0.000 0.896 201 L HN 0.245 nan 8.230 nan 0.000 0.432 202 L N -0.325 120.863 121.223 -0.059 0.000 2.017 202 L HA -0.271 4.070 4.340 0.002 0.000 0.208 202 L C 2.702 179.304 176.870 -0.446 0.000 1.073 202 L CA 1.492 56.225 54.840 -0.178 0.000 0.745 202 L CB -0.225 41.692 42.059 -0.237 0.000 0.894 202 L HN 0.421 nan 8.230 nan 0.000 0.432 203 Q N 0.014 119.357 119.800 -0.761 0.000 2.096 203 Q HA -0.272 4.070 4.340 0.002 0.000 0.204 203 Q C 2.118 177.936 176.000 -0.303 0.000 0.982 203 Q CA 1.842 57.096 55.803 -0.915 0.000 0.850 203 Q CB 0.079 28.279 28.738 -0.896 0.000 0.901 203 Q HN 0.465 nan 8.270 nan 0.000 0.422 204 K N -0.543 119.738 120.400 -0.198 0.000 2.057 204 K HA -0.113 4.208 4.320 0.002 0.000 0.207 204 K C 2.069 178.614 176.600 -0.092 0.000 1.049 204 K CA 1.446 57.670 56.287 -0.105 0.000 0.931 204 K CB -0.005 32.456 32.500 -0.066 0.000 0.714 204 K HN 0.088 nan 8.250 nan 0.000 0.440 205 V N 0.956 120.804 119.914 -0.110 0.000 2.358 205 V HA -0.228 3.893 4.120 0.002 0.000 0.246 205 V C 1.972 178.024 176.094 -0.070 0.000 1.047 205 V CA 1.595 63.809 62.300 -0.142 0.000 1.035 205 V CB -0.464 31.174 31.823 -0.309 0.000 0.658 205 V HN 0.206 nan 8.190 nan 0.000 0.452 206 F N 1.888 121.730 119.950 -0.181 0.000 2.146 206 F HA -0.001 4.527 4.527 0.002 0.000 0.298 206 F C 2.202 177.982 175.800 -0.034 0.000 1.096 206 F CA 1.523 59.489 58.000 -0.057 0.000 1.275 206 F CB -0.879 38.168 39.000 0.079 0.000 1.008 206 F HN 0.140 nan 8.300 nan 0.000 0.480 207 G N -0.199 108.584 108.800 -0.028 0.000 2.418 207 G HA2 -0.343 3.618 3.960 0.002 0.000 0.217 207 G HA3 -0.343 3.618 3.960 0.002 0.000 0.217 207 G C 1.724 176.526 174.900 -0.163 0.000 1.158 207 G CA 0.974 46.012 45.100 -0.102 0.000 0.771 207 G HN 0.388 nan 8.290 nan 0.000 0.545 208 K N -0.296 120.019 120.400 -0.141 0.000 2.057 208 K HA -0.023 4.299 4.320 0.002 0.000 0.207 208 K C 2.363 178.846 176.600 -0.195 0.000 1.049 208 K CA 1.178 57.377 56.287 -0.146 0.000 0.931 208 K CB -0.281 32.143 32.500 -0.126 0.000 0.714 208 K HN 0.256 nan 8.250 nan 0.000 0.440 209 L N 0.588 121.666 121.223 -0.242 0.000 2.005 209 L HA -0.120 4.221 4.340 0.002 0.000 0.207 209 L C 1.956 178.635 176.870 -0.318 0.000 1.072 209 L CA 1.748 56.415 54.840 -0.289 0.000 0.744 209 L CB -0.407 41.487 42.059 -0.275 0.000 0.895 209 L HN 0.233 nan 8.230 nan 0.000 0.433 210 M N -0.389 118.956 119.600 -0.426 0.000 2.374 210 M HA -0.089 4.393 4.480 0.002 0.000 0.264 210 M C 1.572 177.724 176.300 -0.247 0.000 1.067 210 M CA 0.985 56.043 55.300 -0.403 0.000 1.103 210 M CB -1.390 30.870 32.600 -0.567 0.000 1.402 210 M HN 0.410 nan 8.290 nan 0.000 0.444 211 N N 0.233 118.812 118.700 -0.203 0.000 2.398 211 N HA 0.013 4.755 4.740 0.002 0.000 0.188 211 N C -0.086 175.350 175.510 -0.123 0.000 1.122 211 N CA 0.203 53.172 53.050 -0.135 0.000 0.866 211 N CB 0.275 38.699 38.487 -0.105 0.000 0.970 211 N HN 0.267 nan 8.380 nan 0.000 0.462 212 T N 1.298 115.764 114.554 -0.147 0.000 2.930 212 T HA -0.031 4.320 4.350 0.002 0.000 0.306 212 T C 0.203 174.842 174.700 -0.102 0.000 1.045 212 T CA 0.036 62.057 62.100 -0.132 0.000 1.134 212 T CB 0.966 69.728 68.868 -0.177 0.000 0.961 212 T HN 0.102 nan 8.240 nan 0.000 0.545 213 D N 1.136 121.489 120.400 -0.078 0.000 2.399 213 D HA 0.017 4.658 4.640 0.002 0.000 0.241 213 D C 1.191 177.462 176.300 -0.049 0.000 1.133 213 D CA -0.117 53.850 54.000 -0.055 0.000 0.890 213 D CB 0.591 41.367 40.800 -0.040 0.000 1.201 213 D HN 0.434 nan 8.370 nan 0.000 0.432 214 D N 2.080 122.460 120.400 -0.033 0.000 2.116 214 D HA -0.189 4.452 4.640 0.002 0.000 0.193 214 D C 1.035 177.331 176.300 -0.006 0.000 0.998 214 D CA 1.142 55.131 54.000 -0.018 0.000 0.836 214 D CB 0.119 40.915 40.800 -0.007 0.000 0.951 214 D HN 0.562 nan 8.370 nan 0.000 0.449 215 D N 0.626 121.021 120.400 -0.008 0.000 2.104 215 D HA -0.110 4.531 4.640 0.002 0.000 0.194 215 D C 2.399 178.698 176.300 -0.001 0.000 0.994 215 D CA 0.520 54.519 54.000 -0.001 0.000 0.830 215 D CB -0.229 40.569 40.800 -0.004 0.000 0.959 215 D HN 0.086 nan 8.370 nan 0.000 0.452 216 V N 1.988 121.891 119.914 -0.018 0.000 2.287 216 V HA -0.226 3.895 4.120 0.002 0.000 0.248 216 V C 2.550 178.637 176.094 -0.013 0.000 1.053 216 V CA 1.003 63.286 62.300 -0.027 0.000 1.027 216 V CB -0.282 31.506 31.823 -0.058 0.000 0.646 216 V HN 0.178 nan 8.190 nan 0.000 0.447 217 I N 0.260 120.821 120.570 -0.015 0.000 2.208 217 I HA -0.276 3.895 4.170 0.002 0.000 0.245 217 I C 2.460 178.642 176.117 0.108 0.000 1.097 217 I CA 1.966 63.290 61.300 0.041 0.000 1.363 217 I CB -1.192 36.822 38.000 0.023 0.000 1.051 217 I HN 0.421 nan 8.210 nan 0.000 0.413 218 K N 1.000 121.437 120.400 0.062 0.000 2.063 218 K HA -0.234 4.087 4.320 0.002 0.000 0.208 218 K C 2.109 178.750 176.600 0.068 0.000 1.048 218 K CA 1.625 57.949 56.287 0.062 0.000 0.928 218 K CB 0.002 32.525 32.500 0.039 0.000 0.713 218 K HN 0.398 nan 8.250 nan 0.000 0.442 219 Q N -0.219 119.615 119.800 0.057 0.000 2.016 219 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 219 Q C 2.326 178.378 176.000 0.087 0.000 0.978 219 Q CA 1.278 57.114 55.803 0.054 0.000 0.833 219 Q CB -0.029 28.728 28.738 0.032 0.000 0.895 219 Q HN 0.322 nan 8.270 nan 0.000 0.427 220 Q N -0.046 119.827 119.800 0.122 0.000 2.119 220 Q HA -0.119 4.223 4.340 0.002 0.000 0.201 220 Q C 2.342 178.535 176.000 0.322 0.000 0.972 220 Q CA 1.944 57.876 55.803 0.215 0.000 0.847 220 Q CB -0.545 28.284 28.738 0.151 0.000 0.903 220 Q HN 0.602 nan 8.270 nan 0.000 0.433 221 T N -1.112 113.616 114.554 0.290 0.000 2.821 221 T HA -0.003 4.348 4.350 0.002 0.000 0.267 221 T C 2.021 176.737 174.700 0.027 0.000 1.046 221 T CA 1.274 63.425 62.100 0.086 0.000 1.139 221 T CB -0.288 68.607 68.868 0.045 0.000 0.871 221 T HN 0.227 nan 8.240 nan 0.000 0.454 222 A N 2.304 125.156 122.820 0.054 0.000 1.883 222 A HA -0.100 4.222 4.320 0.002 0.000 0.217 222 A C 2.450 180.052 177.584 0.031 0.000 1.186 222 A CA 1.855 53.910 52.037 0.031 0.000 0.624 222 A CB -0.679 18.342 19.000 0.035 0.000 0.822 222 A HN 0.591 nan 8.150 nan 0.000 0.444 223 K N -0.962 119.474 120.400 0.061 0.000 2.057 223 K HA -0.103 4.218 4.320 0.002 0.000 0.207 223 K C 1.946 178.590 176.600 0.072 0.000 1.049 223 K CA 1.340 57.669 56.287 0.070 0.000 0.931 223 K CB -0.387 32.167 32.500 0.091 0.000 0.714 223 K HN 0.397 nan 8.250 nan 0.000 0.440 224 L N 1.258 122.524 121.223 0.072 0.000 1.989 224 L HA -0.215 4.126 4.340 0.002 0.000 0.211 224 L C 1.952 178.780 176.870 -0.070 0.000 1.071 224 L CA 1.621 56.477 54.840 0.027 0.000 0.749 224 L CB -0.415 41.580 42.059 -0.106 0.000 0.890 224 L HN 0.144 nan 8.230 nan 0.000 0.431 225 L N -0.235 120.933 121.223 -0.091 0.000 2.042 225 L HA -0.214 4.127 4.340 0.002 0.000 0.210 225 L C 2.669 179.499 176.870 -0.067 0.000 1.076 225 L CA 2.041 56.815 54.840 -0.110 0.000 0.749 225 L CB -1.514 40.497 42.059 -0.080 0.000 0.893 225 L HN 0.502 nan 8.230 nan 0.000 0.432 226 E N 0.632 120.821 120.200 -0.017 0.000 2.085 226 E HA -0.266 4.085 4.350 0.002 0.000 0.194 226 E C 2.299 178.915 176.600 0.027 0.000 0.994 226 E CA 1.534 57.938 56.400 0.006 0.000 0.801 226 E CB -0.263 29.451 29.700 0.023 0.000 0.743 226 E HN 0.269 nan 8.360 nan 0.000 0.453 227 R N -0.297 120.239 120.500 0.061 0.000 2.092 227 R HA -0.104 4.237 4.340 0.002 0.000 0.231 227 R C 2.284 178.689 176.300 0.175 0.000 1.119 227 R CA 1.901 58.097 56.100 0.161 0.000 0.970 227 R CB -0.572 29.901 30.300 0.288 0.000 0.864 227 R HN 0.467 nan 8.270 nan 0.000 0.440 228 T N -1.608 112.893 114.554 -0.089 0.000 2.833 228 T HA -0.162 4.189 4.350 0.002 0.000 0.269 228 T C 1.666 176.328 174.700 -0.063 0.000 1.054 228 T CA 1.533 63.454 62.100 -0.299 0.000 1.135 228 T CB -0.271 68.272 68.868 -0.541 0.000 0.869 228 T HN 0.207 nan 8.240 nan 0.000 0.466 229 D N 1.041 121.420 120.400 -0.035 0.000 2.110 229 D HA -0.053 4.589 4.640 0.002 0.000 0.202 229 D C 2.396 178.714 176.300 0.031 0.000 0.975 229 D CA 0.795 54.792 54.000 -0.005 0.000 0.839 229 D CB -0.127 40.665 40.800 -0.014 0.000 0.996 229 D HN 0.398 nan 8.370 nan 0.000 0.464 230 R N 0.298 120.828 120.500 0.049 0.000 2.115 230 R HA -0.034 4.308 4.340 0.002 0.000 0.226 230 R C 0.153 176.501 176.300 0.079 0.000 1.100 230 R CA 0.926 57.060 56.100 0.058 0.000 0.980 230 R CB 0.306 30.639 30.300 0.056 0.000 0.875 230 R HN 0.106 nan 8.270 nan 0.000 0.445 231 E N -0.145 120.132 120.200 0.129 0.000 3.909 231 E HA 0.142 4.493 4.350 0.002 0.000 0.236 231 E C -2.253 174.485 176.600 0.230 0.000 1.222 231 E CA -1.467 55.020 56.400 0.144 0.000 1.205 231 E CB 1.726 31.501 29.700 0.125 0.000 1.249 231 E HN 0.223 nan 8.360 nan 0.000 0.411 232 P HA -0.265 nan 4.420 nan 0.000 0.216 232 P C 1.488 178.921 177.300 0.221 0.000 1.150 232 P CA 1.234 64.466 63.100 0.221 0.000 0.843 232 P CB 0.506 32.273 31.700 0.112 0.000 0.787 233 Q N 0.571 120.448 119.800 0.127 0.000 2.135 233 Q HA -0.116 4.226 4.340 0.002 0.000 0.204 233 Q C 2.075 178.097 176.000 0.036 0.000 0.981 233 Q CA 1.489 57.337 55.803 0.076 0.000 0.856 233 Q CB -1.429 27.335 28.738 0.043 0.000 0.902 233 Q HN 0.022 nan 8.270 nan 0.000 0.425 234 V N 0.115 120.018 119.914 -0.019 0.000 2.332 234 V HA -0.254 3.868 4.120 0.002 0.000 0.248 234 V C 1.855 177.752 176.094 -0.328 0.000 1.055 234 V CA 2.008 64.176 62.300 -0.220 0.000 1.038 234 V CB -0.672 30.918 31.823 -0.388 0.000 0.651 234 V HN 0.317 nan 8.190 nan 0.000 0.450 235 F N 0.142 120.110 119.950 0.030 0.000 2.187 235 F HA -0.006 4.521 4.527 0.001 0.000 0.295 235 F C 2.362 178.186 175.800 0.041 0.000 1.091 235 F CA 1.172 59.193 58.000 0.035 0.000 1.308 235 F CB -0.526 38.491 39.000 0.028 0.000 1.030 235 F HN -0.042 nan 8.300 nan 0.000 0.487 236 K N -0.039 120.479 120.400 0.195 0.000 2.211 236 K HA -0.222 4.099 4.320 0.002 0.000 0.204 236 K C 1.522 178.171 176.600 0.081 0.000 1.047 236 K CA 1.568 57.930 56.287 0.127 0.000 0.935 236 K CB -0.356 32.204 32.500 0.101 0.000 0.728 236 K HN 0.149 nan 8.250 nan 0.000 0.452 237 D N 0.901 121.330 120.400 0.049 0.000 2.264 237 D HA -0.079 4.562 4.640 0.002 0.000 0.208 237 D C 1.560 177.880 176.300 0.033 0.000 0.966 237 D CA 0.809 54.824 54.000 0.025 0.000 0.864 237 D CB 0.136 40.932 40.800 -0.006 0.000 0.933 237 D HN 0.163 nan 8.370 nan 0.000 0.499 238 I N -0.749 119.849 120.570 0.046 0.000 2.385 238 I HA 0.020 4.191 4.170 0.002 0.000 0.244 238 I C 0.677 176.851 176.117 0.095 0.000 1.089 238 I CA 0.597 61.937 61.300 0.066 0.000 1.410 238 I CB 0.310 38.354 38.000 0.072 0.000 1.117 238 I HN -0.050 nan 8.210 nan 0.000 0.429 239 D N -0.617 119.853 120.400 0.117 0.000 2.878 239 D HA 0.041 4.682 4.640 0.002 0.000 0.211 239 D C 0.501 176.876 176.300 0.124 0.000 1.271 239 D CA 0.110 54.184 54.000 0.122 0.000 0.845 239 D CB 1.667 42.560 40.800 0.155 0.000 1.679 239 D HN 0.052 nan 8.370 nan 0.000 0.536 240 S N 3.210 118.967 115.700 0.096 0.000 2.442 240 S HA -0.149 4.322 4.470 0.002 0.000 0.236 240 S C 1.395 176.052 174.600 0.095 0.000 1.007 240 S CA 0.730 58.981 58.200 0.085 0.000 0.965 240 S CB -0.068 63.168 63.200 0.059 0.000 0.773 240 S HN 0.541 nan 8.310 nan 0.000 0.504 241 R N -0.225 120.346 120.500 0.119 0.000 2.276 241 R HA 0.334 4.675 4.340 0.002 0.000 0.196 241 R C 1.945 178.329 176.300 0.140 0.000 0.961 241 R CA 0.247 56.430 56.100 0.138 0.000 1.024 241 R CB -0.351 30.071 30.300 0.204 0.000 0.940 241 R HN 0.293 nan 8.270 nan 0.000 0.480 242 L N 2.377 123.693 121.223 0.154 0.000 2.017 242 L HA -0.064 4.277 4.340 0.002 0.000 0.208 242 L C -0.967 175.924 176.870 0.035 0.000 1.073 242 L CA 1.984 56.904 54.840 0.133 0.000 0.745 242 L CB -0.794 41.394 42.059 0.214 0.000 0.894 242 L HN 0.021 nan 8.230 nan 0.000 0.432 243 P HA -0.170 nan 4.420 nan 0.000 0.216 243 P C 1.216 178.451 177.300 -0.108 0.000 1.153 243 P CA 1.560 64.578 63.100 -0.136 0.000 0.848 243 P CB 0.051 31.719 31.700 -0.054 0.000 0.787 244 E N -0.522 119.655 120.200 -0.038 0.000 2.150 244 E HA -0.109 4.243 4.350 0.002 0.000 0.193 244 E C 2.025 178.593 176.600 -0.053 0.000 0.985 244 E CA 0.429 56.806 56.400 -0.039 0.000 0.814 244 E CB -0.864 28.829 29.700 -0.011 0.000 0.752 244 E HN 0.089 nan 8.360 nan 0.000 0.466 245 L N 0.795 121.988 121.223 -0.049 0.000 2.017 245 L HA -0.161 4.181 4.340 0.002 0.000 0.208 245 L C 1.942 178.762 176.870 -0.083 0.000 1.073 245 L CA 1.635 56.419 54.840 -0.092 0.000 0.745 245 L CB -0.283 41.688 42.059 -0.147 0.000 0.894 245 L HN 0.145 nan 8.230 nan 0.000 0.432 246 I N -0.688 119.828 120.570 -0.090 0.000 2.163 246 I HA -0.374 3.797 4.170 0.002 0.000 0.243 246 I C 2.567 178.627 176.117 -0.096 0.000 1.085 246 I CA 1.695 62.931 61.300 -0.106 0.000 1.347 246 I CB -0.392 37.474 38.000 -0.223 0.000 1.044 246 I HN 0.443 nan 8.210 nan 0.000 0.408 247 Q N -0.077 119.657 119.800 -0.110 0.000 2.124 247 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 247 Q C 2.361 178.321 176.000 -0.066 0.000 0.977 247 Q CA 1.295 57.046 55.803 -0.087 0.000 0.850 247 Q CB -0.164 28.524 28.738 -0.084 0.000 0.901 247 Q HN 0.408 nan 8.270 nan 0.000 0.429 248 R N 0.449 120.906 120.500 -0.071 0.000 2.066 248 R HA -0.065 4.276 4.340 0.002 0.000 0.232 248 R C 2.163 178.414 176.300 -0.081 0.000 1.131 248 R CA 0.983 57.039 56.100 -0.074 0.000 0.955 248 R CB -0.028 30.221 30.300 -0.085 0.000 0.851 248 R HN 0.224 nan 8.270 nan 0.000 0.432 249 L N 0.602 121.771 121.223 -0.089 0.000 2.156 249 L HA -0.129 4.212 4.340 0.002 0.000 0.208 249 L C 2.391 179.269 176.870 0.013 0.000 1.095 249 L CA 0.889 55.660 54.840 -0.116 0.000 0.770 249 L CB -0.699 41.257 42.059 -0.172 0.000 0.914 249 L HN 0.391 nan 8.230 nan 0.000 0.439 250 N N 1.104 119.823 118.700 0.032 0.000 2.223 250 N HA -0.228 4.514 4.740 0.002 0.000 0.185 250 N C 1.821 177.344 175.510 0.022 0.000 1.016 250 N CA 1.207 54.292 53.050 0.058 0.000 0.863 250 N CB 0.131 38.621 38.487 0.006 0.000 0.983 250 N HN 0.309 nan 8.380 nan 0.000 0.429 251 K N 0.391 120.779 120.400 -0.020 0.000 2.147 251 K HA -0.114 4.207 4.320 0.002 0.000 0.205 251 K C 2.001 178.557 176.600 -0.074 0.000 1.049 251 K CA 1.222 57.483 56.287 -0.043 0.000 0.936 251 K CB 0.146 32.616 32.500 -0.050 0.000 0.722 251 K HN 0.381 nan 8.250 nan 0.000 0.446 252 Q N -1.351 118.399 119.800 -0.084 0.000 2.165 252 Q HA 0.002 4.343 4.340 0.002 0.000 0.197 252 Q C -0.101 175.655 176.000 -0.408 0.000 0.952 252 Q CA 0.700 56.377 55.803 -0.211 0.000 0.848 252 Q CB 0.405 29.053 28.738 -0.150 0.000 0.931 252 Q HN 0.103 nan 8.270 nan 0.000 0.470 253 F N 1.126 121.087 119.950 0.019 0.000 2.550 253 F HA 0.347 4.875 4.527 0.002 0.000 0.348 253 F C -2.357 173.511 175.800 0.113 0.000 1.219 253 F CA -2.743 55.326 58.000 0.116 0.000 1.203 253 F CB 1.226 40.418 39.000 0.321 0.000 1.436 253 F HN -0.173 nan 8.300 nan 0.000 0.541 254 P HA 0.031 nan 4.420 nan 0.000 0.264 254 P C -0.185 177.188 177.300 0.122 0.000 1.193 254 P CA 0.527 63.688 63.100 0.101 0.000 0.763 254 P CB 0.268 31.993 31.700 0.042 0.000 0.810 255 N N -0.649 118.107 118.700 0.092 0.000 2.708 255 N HA -0.222 4.519 4.740 0.002 0.000 0.249 255 N C -0.042 175.518 175.510 0.084 0.000 1.097 255 N CA 0.860 53.954 53.050 0.073 0.000 0.710 255 N CB -1.318 37.207 38.487 0.062 0.000 1.032 255 N HN 0.570 nan 8.380 nan 0.000 0.551 256 D N 0.220 120.687 120.400 0.113 0.000 2.341 256 D HA 0.103 4.745 4.640 0.002 0.000 0.245 256 D C 1.201 177.454 176.300 -0.078 0.000 1.106 256 D CA -0.291 53.731 54.000 0.036 0.000 0.905 256 D CB 0.772 41.643 40.800 0.118 0.000 1.202 256 D HN 0.182 nan 8.370 nan 0.000 0.426 257 I N 2.760 123.256 120.570 -0.123 0.000 2.567 257 I HA -0.158 4.013 4.170 0.002 0.000 0.257 257 I C 1.986 177.952 176.117 -0.252 0.000 1.184 257 I CA 1.167 62.416 61.300 -0.086 0.000 1.451 257 I CB -0.055 37.875 38.000 -0.118 0.000 1.089 257 I HN 0.566 nan 8.210 nan 0.000 0.441 258 G N 0.891 109.295 108.800 -0.660 0.000 2.479 258 G HA2 -0.226 3.735 3.960 0.002 0.000 0.220 258 G HA3 -0.226 3.735 3.960 0.002 0.000 0.220 258 G C 1.561 176.086 174.900 -0.625 0.000 1.115 258 G CA 0.532 44.918 45.100 -1.189 0.000 0.757 258 G HN 0.434 nan 8.290 nan 0.000 0.560 259 L N -1.135 119.900 121.223 -0.312 0.000 2.201 259 L HA 0.043 4.384 4.340 0.002 0.000 0.212 259 L C 2.487 179.167 176.870 -0.316 0.000 1.105 259 L CA 0.582 55.319 54.840 -0.172 0.000 0.775 259 L CB -0.303 41.628 42.059 -0.213 0.000 0.913 259 L HN 0.139 nan 8.230 nan 0.000 0.440 260 F N -0.213 119.668 119.950 -0.115 0.000 2.148 260 F HA -0.114 4.413 4.527 0.001 0.000 0.285 260 F C 2.738 178.471 175.800 -0.112 0.000 1.092 260 F CA 1.131 59.078 58.000 -0.088 0.000 1.218 260 F CB -0.950 37.996 39.000 -0.089 0.000 1.059 260 F HN 0.168 nan 8.300 nan 0.000 0.490 261 C N -0.480 118.844 119.300 0.041 0.000 2.456 261 C HA 0.308 4.769 4.460 0.002 0.000 0.279 261 C C 2.468 177.366 174.990 -0.153 0.000 1.427 261 C CA 0.335 59.370 59.018 0.028 0.000 1.778 261 C CB -1.556 26.200 27.740 0.028 0.000 1.842 261 C HN 0.454 nan 8.230 nan 0.000 0.531 262 G N -0.051 108.531 108.800 -0.363 0.000 2.664 262 G HA2 0.004 3.966 3.960 0.002 0.000 0.216 262 G HA3 0.004 3.966 3.960 0.002 0.000 0.216 262 G C 1.510 175.845 174.900 -0.943 0.000 1.243 262 G CA 1.099 45.706 45.100 -0.822 0.000 0.859 262 G HN 0.525 nan 8.290 nan 0.000 0.574 263 C N 0.689 119.743 119.300 -0.409 0.000 2.413 263 C HA 0.069 4.530 4.460 0.002 0.000 0.276 263 C C 2.832 177.797 174.990 -0.041 0.000 1.248 263 C CA 0.575 59.533 59.018 -0.099 0.000 1.742 263 C CB -1.075 26.685 27.740 0.034 0.000 2.017 263 C HN 0.355 nan 8.230 nan 0.000 0.481 264 L N -0.516 120.696 121.223 -0.019 0.000 2.416 264 L HA 0.115 4.456 4.340 0.002 0.000 0.216 264 L C 2.070 178.986 176.870 0.077 0.000 1.098 264 L CA 0.872 55.758 54.840 0.076 0.000 0.840 264 L CB -0.313 41.835 42.059 0.148 0.000 0.981 264 L HN 0.371 nan 8.230 nan 0.000 0.462 265 L N -0.648 120.604 121.223 0.047 0.000 2.609 265 L HA 0.236 4.577 4.340 0.002 0.000 0.230 265 L C 0.465 177.399 176.870 0.106 0.000 1.087 265 L CA 0.078 55.003 54.840 0.141 0.000 0.874 265 L CB 0.463 42.692 42.059 0.283 0.000 1.114 265 L HN 0.110 nan 8.230 nan 0.000 0.488 266 L N -0.223 120.952 121.223 -0.080 0.000 2.322 266 L HA 0.377 4.718 4.340 0.002 0.000 0.269 266 L C -0.164 176.773 176.870 0.112 0.000 1.012 266 L CA -0.911 53.877 54.840 -0.088 0.000 0.815 266 L CB 1.113 42.992 42.059 -0.300 0.000 1.295 266 L HN 0.016 nan 8.230 nan 0.000 0.438 267 N N 0.623 119.423 118.700 0.167 0.000 2.454 267 N HA -0.032 4.709 4.740 0.002 0.000 0.260 267 N C -0.447 175.307 175.510 0.407 0.000 1.218 267 N CA 0.251 53.446 53.050 0.242 0.000 0.904 267 N CB 0.341 38.933 38.487 0.175 0.000 1.065 267 N HN 0.559 nan 8.380 nan 0.000 0.462 268 H N 2.188 121.409 119.070 0.251 0.000 2.787 268 H HA 0.279 4.837 4.556 0.002 0.000 0.275 268 H C -0.869 174.495 175.328 0.059 0.000 1.183 268 H CA -0.738 55.414 56.048 0.174 0.000 1.290 268 H CB 0.351 30.207 29.762 0.157 0.000 1.438 268 H HN 0.097 nan 8.280 nan 0.000 0.487 269 V N 4.738 124.714 119.914 0.102 0.000 2.439 269 V HA 0.337 4.458 4.120 0.002 0.000 0.282 269 V C 0.830 176.868 176.094 -0.093 0.000 1.039 269 V CA -0.451 61.851 62.300 0.003 0.000 0.913 269 V CB 1.472 33.353 31.823 0.097 0.000 0.983 269 V HN 0.900 nan 8.190 nan 0.000 0.460 270 G N 4.902 113.632 108.800 -0.117 0.000 2.368 270 G HA2 0.657 4.619 3.960 0.002 0.000 0.320 270 G HA3 0.657 4.619 3.960 0.002 0.000 0.320 270 G C -0.974 173.941 174.900 0.025 0.000 1.158 270 G CA -0.544 44.501 45.100 -0.092 0.000 0.912 270 G HN 0.592 nan 8.290 nan 0.000 0.456 271 L N 2.929 124.221 121.223 0.116 0.000 2.296 271 L HA 0.345 4.686 4.340 0.002 0.000 0.286 271 L C -0.240 176.677 176.870 0.078 0.000 1.023 271 L CA -1.162 53.744 54.840 0.109 0.000 0.812 271 L CB 1.496 43.632 42.059 0.128 0.000 1.223 271 L HN 0.432 nan 8.230 nan 0.000 0.421 272 N N 2.639 121.367 118.700 0.047 0.000 2.467 272 N HA 0.115 4.857 4.740 0.002 0.000 0.262 272 N C -0.415 175.123 175.510 0.046 0.000 1.234 272 N CA -0.499 52.578 53.050 0.044 0.000 0.952 272 N CB 0.980 39.490 38.487 0.039 0.000 1.158 272 N HN 0.488 nan 8.380 nan 0.000 0.463 273 K N -0.731 119.701 120.400 0.053 0.000 2.448 273 K HA 0.285 4.607 4.320 0.002 0.000 0.278 273 K C 0.912 177.563 176.600 0.086 0.000 1.009 273 K CA 0.152 56.476 56.287 0.062 0.000 0.995 273 K CB 0.202 32.749 32.500 0.077 0.000 0.917 273 K HN 0.647 nan 8.250 nan 0.000 0.481 274 G N 1.261 110.127 108.800 0.110 0.000 2.234 274 G HA2 -0.273 3.688 3.960 0.002 0.000 0.235 274 G HA3 -0.273 3.688 3.960 0.002 0.000 0.235 274 G C -0.279 174.719 174.900 0.163 0.000 0.997 274 G CA 0.157 45.372 45.100 0.193 0.000 0.623 274 G HN 0.704 nan 8.290 nan 0.000 0.514 275 E N 0.553 120.785 120.200 0.055 0.000 2.345 275 E HA 0.657 5.009 4.350 0.002 0.000 0.259 275 E C 0.369 176.855 176.600 -0.190 0.000 1.117 275 E CA 0.125 56.524 56.400 -0.000 0.000 0.913 275 E CB 1.392 31.097 29.700 0.009 0.000 1.057 275 E HN 0.795 nan 8.360 nan 0.000 0.432 276 A N 1.898 124.526 122.820 -0.320 0.000 2.469 276 A HA 0.738 5.059 4.320 0.002 0.000 0.299 276 A C -1.053 176.372 177.584 -0.265 0.000 1.098 276 A CA -0.775 50.975 52.037 -0.477 0.000 0.737 276 A CB 1.497 19.859 19.000 -1.063 0.000 1.312 276 A HN 0.629 nan 8.150 nan 0.000 0.414 277 M N 1.279 120.743 119.600 -0.228 0.000 2.378 277 M HA 0.719 5.200 4.480 0.002 0.000 0.289 277 M C -2.194 174.097 176.300 -0.016 0.000 1.136 277 M CA -0.498 54.751 55.300 -0.086 0.000 0.917 277 M CB 1.743 34.306 32.600 -0.061 0.000 1.669 277 M HN 0.726 nan 8.290 nan 0.000 0.461 278 F N 5.827 125.717 119.950 -0.101 0.000 2.415 278 F HA 0.552 5.080 4.527 0.002 0.000 0.348 278 F C -1.536 174.214 175.800 -0.083 0.000 1.119 278 F CA -1.087 56.870 58.000 -0.073 0.000 1.069 278 F CB 1.066 40.037 39.000 -0.049 0.000 1.124 278 F HN 0.483 nan 8.300 nan 0.000 0.472 279 L N 7.105 127.836 121.223 -0.819 0.000 2.315 279 L HA 0.226 4.567 4.340 0.002 0.000 0.278 279 L C 0.234 176.457 176.870 -1.078 0.000 1.088 279 L CA -0.291 54.064 54.840 -0.808 0.000 0.899 279 L CB 0.071 41.669 42.059 -0.769 0.000 1.277 279 L HN 0.701 nan 8.230 nan 0.000 0.431 280 Q N 1.795 121.036 119.800 -0.931 0.000 2.471 280 Q HA 0.581 4.922 4.340 0.002 0.000 0.223 280 Q C 0.104 175.972 176.000 -0.220 0.000 1.045 280 Q CA -0.622 54.828 55.803 -0.589 0.000 0.956 280 Q CB 1.081 29.721 28.738 -0.164 0.000 1.249 280 Q HN 0.527 nan 8.270 nan 0.000 0.549 281 A N 1.191 123.976 122.820 -0.058 0.000 2.483 281 A HA 0.120 4.441 4.320 0.002 0.000 0.238 281 A C -0.023 177.566 177.584 0.008 0.000 1.070 281 A CA 0.183 52.240 52.037 0.033 0.000 0.770 281 A CB -0.107 18.949 19.000 0.093 0.000 1.008 281 A HN 0.870 nan 8.150 nan 0.000 0.497 282 K N -0.311 120.089 120.400 0.001 0.000 3.129 282 K HA -0.199 4.122 4.320 0.002 0.000 0.273 282 K C -0.829 175.713 176.600 -0.096 0.000 1.123 282 K CA 1.417 57.674 56.287 -0.050 0.000 0.800 282 K CB -1.394 31.091 32.500 -0.024 0.000 1.238 282 K HN 0.879 nan 8.250 nan 0.000 0.492 283 D N 0.135 120.483 120.400 -0.087 0.000 2.788 283 D HA 0.262 4.904 4.640 0.002 0.000 0.247 283 D C -2.694 173.557 176.300 -0.083 0.000 1.236 283 D CA -1.908 52.026 54.000 -0.110 0.000 0.898 283 D CB 1.577 42.334 40.800 -0.071 0.000 1.401 283 D HN -0.205 nan 8.370 nan 0.000 0.549 284 P HA 0.219 nan 4.420 nan 0.000 0.279 284 P C -0.966 176.239 177.300 -0.159 0.000 1.239 284 P CA -0.009 62.887 63.100 -0.340 0.000 0.789 284 P CB 0.846 32.198 31.700 -0.580 0.000 0.933 285 H N -0.058 118.916 119.070 -0.159 0.000 3.003 285 H HA 0.800 5.358 4.556 0.002 0.000 0.327 285 H C -1.994 173.339 175.328 0.009 0.000 1.353 285 H CA -1.217 54.819 56.048 -0.020 0.000 1.142 285 H CB 1.128 30.898 29.762 0.014 0.000 1.864 285 H HN 0.613 nan 8.280 nan 0.000 0.529 286 A N 1.053 124.001 122.820 0.212 0.000 2.589 286 A HA 0.527 4.848 4.320 0.002 0.000 0.296 286 A C -2.140 175.574 177.584 0.218 0.000 1.062 286 A CA -0.857 51.234 52.037 0.091 0.000 0.686 286 A CB 1.562 20.686 19.000 0.205 0.000 1.282 286 A HN 0.433 nan 8.150 nan 0.000 0.404 287 Y N 1.582 121.891 120.300 0.016 0.000 2.327 287 Y HA 0.490 5.041 4.550 0.002 0.000 0.336 287 Y C 1.073 176.833 175.900 -0.233 0.000 1.035 287 Y CA -1.099 56.984 58.100 -0.029 0.000 1.165 287 Y CB 0.684 39.206 38.460 0.104 0.000 1.181 287 Y HN 0.549 nan 8.280 nan 0.000 0.494 288 I N 0.865 121.273 120.570 -0.271 0.000 2.729 288 I HA 0.048 4.219 4.170 0.002 0.000 0.256 288 I C 0.235 176.202 176.117 -0.250 0.000 1.115 288 I CA 0.590 61.685 61.300 -0.342 0.000 1.446 288 I CB 0.423 38.111 38.000 -0.521 0.000 1.176 288 I HN 0.565 nan 8.210 nan 0.000 0.446 289 S N -0.344 115.163 115.700 -0.322 0.000 2.565 289 S HA 0.731 5.202 4.470 0.002 0.000 0.274 289 S C -0.495 174.051 174.600 -0.090 0.000 1.144 289 S CA -0.132 57.981 58.200 -0.145 0.000 0.849 289 S CB 1.579 64.704 63.200 -0.124 0.000 1.103 289 S HN 0.707 nan 8.310 nan 0.000 0.455 290 G N 0.953 109.790 108.800 0.063 0.000 2.353 290 G HA2 0.212 4.173 3.960 0.002 0.000 0.615 290 G HA3 0.212 4.173 3.960 0.002 0.000 0.615 290 G C -2.336 172.660 174.900 0.159 0.000 1.280 290 G CA -0.587 44.598 45.100 0.141 0.000 1.000 290 G HN 0.895 nan 8.290 nan 0.000 0.516 291 D N 0.453 120.913 120.400 0.100 0.000 2.308 291 D HA 0.610 5.252 4.640 0.002 0.000 0.242 291 D C 0.384 176.654 176.300 -0.050 0.000 1.059 291 D CA 0.075 54.089 54.000 0.023 0.000 0.830 291 D CB 2.059 42.839 40.800 -0.034 0.000 1.161 291 D HN 0.791 nan 8.370 nan 0.000 0.494 292 I N -1.877 118.619 120.570 -0.123 0.000 2.934 292 I HA 0.504 4.675 4.170 0.002 0.000 0.306 292 I C -0.899 175.066 176.117 -0.252 0.000 1.110 292 I CA -1.149 59.978 61.300 -0.290 0.000 1.019 292 I CB 2.251 39.901 38.000 -0.584 0.000 1.227 292 I HN 0.025 nan 8.210 nan 0.000 0.434 293 I N 2.563 122.927 120.570 -0.344 0.000 2.365 293 I HA 0.373 4.544 4.170 0.002 0.000 0.291 293 I C -0.015 175.911 176.117 -0.320 0.000 1.004 293 I CA 0.270 61.357 61.300 -0.354 0.000 1.311 293 I CB 1.039 38.762 38.000 -0.461 0.000 1.401 293 I HN 0.781 nan 8.210 nan 0.000 0.491 294 E N 5.104 125.154 120.200 -0.249 0.000 2.234 294 E HA 0.388 4.739 4.350 0.002 0.000 0.266 294 E C -1.792 174.727 176.600 -0.135 0.000 0.877 294 E CA -0.461 55.820 56.400 -0.197 0.000 0.758 294 E CB 2.467 32.085 29.700 -0.137 0.000 1.170 294 E HN 0.653 nan 8.360 nan 0.000 0.415 295 C N 5.949 125.085 119.300 -0.274 0.000 2.507 295 C HA 0.845 5.306 4.460 0.002 0.000 0.319 295 C C -0.816 173.718 174.990 -0.761 0.000 1.208 295 C CA -0.408 58.264 59.018 -0.577 0.000 1.619 295 C CB 0.543 27.699 27.740 -0.974 0.000 2.230 295 C HN 0.865 nan 8.230 nan 0.000 0.492 296 M N 4.048 123.302 119.600 -0.576 0.000 2.682 296 M HA 0.720 5.202 4.480 0.002 0.000 0.272 296 M C -0.796 175.565 176.300 0.102 0.000 1.232 296 M CA -0.459 54.751 55.300 -0.151 0.000 0.849 296 M CB 1.384 33.916 32.600 -0.113 0.000 1.695 296 M HN 0.668 nan 8.290 nan 0.000 0.481 297 A N 1.293 124.246 122.820 0.221 0.000 2.346 297 A HA 0.750 5.071 4.320 0.002 0.000 0.252 297 A C 0.297 177.934 177.584 0.088 0.000 1.089 297 A CA -0.096 52.045 52.037 0.174 0.000 0.797 297 A CB 0.120 19.206 19.000 0.143 0.000 1.047 297 A HN 1.258 nan 8.150 nan 0.000 0.494 298 A N 1.001 123.872 122.820 0.085 0.000 2.539 298 A HA 0.545 4.867 4.320 0.002 0.000 0.306 298 A C 0.370 178.005 177.584 0.086 0.000 1.392 298 A CA 0.532 52.615 52.037 0.077 0.000 1.060 298 A CB -0.651 18.390 19.000 0.068 0.000 1.134 298 A HN 1.342 nan 8.150 nan 0.000 0.542 299 S N 0.765 116.508 115.700 0.071 0.000 2.607 299 S HA 0.557 5.028 4.470 0.002 0.000 0.273 299 S C -0.550 174.096 174.600 0.077 0.000 1.148 299 S CA -0.555 57.694 58.200 0.082 0.000 0.833 299 S CB 1.500 64.757 63.200 0.094 0.000 1.130 299 S HN 0.558 nan 8.310 nan 0.000 0.470 300 D N 0.784 121.244 120.400 0.101 0.000 2.500 300 D HA 0.184 4.825 4.640 0.002 0.000 0.217 300 D C -0.663 175.730 176.300 0.155 0.000 1.159 300 D CA -0.015 54.052 54.000 0.112 0.000 0.828 300 D CB 0.209 41.076 40.800 0.111 0.000 1.039 300 D HN 0.381 nan 8.370 nan 0.000 0.512 301 N N 1.239 120.058 118.700 0.198 0.000 2.427 301 N HA 0.085 4.826 4.740 0.002 0.000 0.269 301 N C -0.453 175.277 175.510 0.367 0.000 1.235 301 N CA 0.456 53.692 53.050 0.311 0.000 0.934 301 N CB 1.035 39.702 38.487 0.299 0.000 1.121 301 N HN -0.128 nan 8.380 nan 0.000 0.480 302 V N 2.009 122.109 119.914 0.311 0.000 2.808 302 V HA 0.399 4.520 4.120 0.002 0.000 0.308 302 V C -0.169 176.013 176.094 0.146 0.000 1.099 302 V CA -0.967 61.447 62.300 0.190 0.000 0.920 302 V CB 2.238 34.127 31.823 0.110 0.000 1.014 302 V HN 0.173 nan 8.190 nan 0.000 0.425 303 V N 4.607 124.527 119.914 0.010 0.000 2.384 303 V HA 0.566 4.687 4.120 0.002 0.000 0.287 303 V C 0.038 176.037 176.094 -0.158 0.000 1.020 303 V CA -0.669 61.624 62.300 -0.011 0.000 0.850 303 V CB 1.554 33.383 31.823 0.010 0.000 0.987 303 V HN 0.866 nan 8.190 nan 0.000 0.436 304 R N 3.000 123.387 120.500 -0.188 0.000 2.532 304 R HA 0.768 5.109 4.340 0.002 0.000 0.295 304 R C 0.514 176.681 176.300 -0.221 0.000 0.968 304 R CA -0.283 55.685 56.100 -0.219 0.000 0.916 304 R CB 1.919 32.097 30.300 -0.204 0.000 1.124 304 R HN 0.758 nan 8.270 nan 0.000 0.463 305 A N 1.144 123.837 122.820 -0.212 0.000 2.211 305 A HA 0.456 4.777 4.320 0.002 0.000 0.208 305 A C 0.552 177.983 177.584 -0.255 0.000 1.250 305 A CA 0.577 52.500 52.037 -0.191 0.000 0.935 305 A CB 0.842 19.784 19.000 -0.097 0.000 0.982 305 A HN 0.793 nan 8.150 nan 0.000 0.490 306 G N -2.933 105.683 108.800 -0.307 0.000 2.349 306 G HA2 0.434 4.395 3.960 0.002 0.000 0.294 306 G HA3 0.434 4.395 3.960 0.002 0.000 0.294 306 G C -0.499 174.124 174.900 -0.462 0.000 1.380 306 G CA -0.295 44.532 45.100 -0.455 0.000 0.811 306 G HN 0.475 nan 8.290 nan 0.000 0.519 307 F N -0.858 118.771 119.950 -0.535 0.000 3.004 307 F HA -0.066 4.462 4.527 0.001 0.000 0.264 307 F C 0.739 175.932 175.800 -1.011 0.000 0.979 307 F CA 1.262 58.550 58.000 -1.187 0.000 0.896 307 F CB -1.700 36.765 39.000 -0.892 0.000 0.813 307 F HN 0.829 nan 8.300 nan 0.000 0.804 308 T N -1.088 113.220 114.554 -0.410 0.000 2.942 308 T HA 0.573 4.924 4.350 0.002 0.000 0.327 308 T C -1.903 172.829 174.700 0.052 0.000 1.360 308 T CA -0.612 61.435 62.100 -0.089 0.000 1.055 308 T CB 2.091 70.897 68.868 -0.104 0.000 1.261 308 T HN -0.150 nan 8.240 nan 0.000 0.485 309 P HA 0.265 nan 4.420 nan 0.000 0.239 309 P C 0.052 177.400 177.300 0.080 0.000 1.188 309 P CA 0.107 63.279 63.100 0.120 0.000 0.794 309 P CB 0.302 32.087 31.700 0.142 0.000 0.937 310 K N 0.238 120.674 120.400 0.061 0.000 2.132 310 K HA 0.228 4.549 4.320 0.002 0.000 0.240 310 K C 0.072 176.720 176.600 0.079 0.000 1.036 310 K CA -0.762 55.568 56.287 0.071 0.000 0.888 310 K CB -0.684 31.846 32.500 0.049 0.000 1.071 310 K HN -0.098 nan 8.250 nan 0.000 0.502 311 F N 1.779 121.710 119.950 -0.032 0.000 2.590 311 F HA -0.015 4.513 4.527 0.002 0.000 0.389 311 F C -0.098 175.678 175.800 -0.040 0.000 1.049 311 F CA 0.307 58.285 58.000 -0.037 0.000 1.199 311 F CB 0.080 39.049 39.000 -0.051 0.000 1.058 311 F HN 0.176 nan 8.300 nan 0.000 0.556 312 K N 5.479 125.498 120.400 -0.635 0.000 2.334 312 K HA 0.096 4.417 4.320 0.002 0.000 0.265 312 K C -0.891 175.174 176.600 -0.893 0.000 1.039 312 K CA -0.677 55.234 56.287 -0.627 0.000 0.920 312 K CB 0.843 33.157 32.500 -0.310 0.000 1.160 312 K HN 0.481 nan 8.250 nan 0.000 0.451 313 D N 4.091 123.919 120.400 -0.953 0.000 2.558 313 D HA 0.031 4.672 4.640 0.002 0.000 0.221 313 D C 0.942 177.131 176.300 -0.185 0.000 1.143 313 D CA -0.277 53.399 54.000 -0.540 0.000 1.010 313 D CB 0.503 41.150 40.800 -0.255 0.000 1.068 313 D HN 0.148 nan 8.370 nan 0.000 0.511 314 V N 3.322 123.146 119.914 -0.150 0.000 2.343 314 V HA -0.265 3.856 4.120 0.002 0.000 0.247 314 V C 2.448 178.533 176.094 -0.015 0.000 1.051 314 V CA 1.673 63.922 62.300 -0.085 0.000 1.036 314 V CB -0.466 31.294 31.823 -0.106 0.000 0.654 314 V HN 0.394 nan 8.190 nan 0.000 0.451 315 K N 1.388 121.797 120.400 0.016 0.000 2.001 315 K HA -0.222 4.099 4.320 0.002 0.000 0.214 315 K C 1.845 178.479 176.600 0.056 0.000 1.050 315 K CA 2.232 58.546 56.287 0.045 0.000 0.934 315 K CB -0.670 31.870 32.500 0.067 0.000 0.718 315 K HN 0.455 nan 8.250 nan 0.000 0.443 316 N N 0.357 119.092 118.700 0.058 0.000 2.188 316 N HA -0.133 4.608 4.740 0.002 0.000 0.184 316 N C 1.730 177.269 175.510 0.048 0.000 1.018 316 N CA 1.249 54.326 53.050 0.045 0.000 0.858 316 N CB -0.344 38.161 38.487 0.030 0.000 0.989 316 N HN 0.180 nan 8.380 nan 0.000 0.426 317 L N 1.517 122.768 121.223 0.046 0.000 1.956 317 L HA -0.170 4.171 4.340 0.002 0.000 0.216 317 L C 2.147 179.120 176.870 0.172 0.000 1.073 317 L CA 1.561 56.447 54.840 0.076 0.000 0.762 317 L CB -0.797 41.300 42.059 0.062 0.000 0.889 317 L HN -0.111 nan 8.230 nan 0.000 0.433 318 V N -0.139 119.906 119.914 0.218 0.000 2.392 318 V HA -0.242 3.879 4.120 0.002 0.000 0.249 318 V C 2.582 178.867 176.094 0.319 0.000 1.059 318 V CA 1.919 64.433 62.300 0.356 0.000 1.051 318 V CB -0.813 31.145 31.823 0.225 0.000 0.658 318 V HN 0.506 nan 8.190 nan 0.000 0.455 319 E N -0.012 120.298 120.200 0.183 0.000 2.230 319 E HA -0.091 4.260 4.350 0.002 0.000 0.192 319 E C 2.156 178.837 176.600 0.134 0.000 0.987 319 E CA 1.258 57.753 56.400 0.158 0.000 0.841 319 E CB -0.181 29.574 29.700 0.093 0.000 0.783 319 E HN 0.795 nan 8.360 nan 0.000 0.481 320 M N -0.668 118.981 119.600 0.082 0.000 2.388 320 M HA 0.101 4.583 4.480 0.002 0.000 0.265 320 M C 0.861 177.148 176.300 -0.022 0.000 1.088 320 M CA 0.460 55.776 55.300 0.028 0.000 1.134 320 M CB -0.077 32.522 32.600 -0.002 0.000 1.384 320 M HN -0.177 nan 8.290 nan 0.000 0.447 321 L N 2.319 123.472 121.223 -0.116 0.000 2.483 321 L HA 0.026 4.368 4.340 0.002 0.000 0.275 321 L C 1.870 178.576 176.870 -0.273 0.000 1.220 321 L CA 0.155 54.780 54.840 -0.359 0.000 0.833 321 L CB 0.613 42.196 42.059 -0.794 0.000 1.102 321 L HN 0.447 nan 8.230 nan 0.000 0.490 322 T N -2.489 111.955 114.554 -0.183 0.000 3.014 322 T HA -0.119 4.232 4.350 0.002 0.000 0.263 322 T C 0.623 175.389 174.700 0.109 0.000 1.078 322 T CA 0.300 62.397 62.100 -0.005 0.000 1.135 322 T CB -0.245 68.629 68.868 0.011 0.000 0.895 322 T HN 0.534 nan 8.240 nan 0.000 0.480 323 Y N 1.273 121.662 120.300 0.149 0.000 3.689 323 Y HA -0.185 4.366 4.550 0.002 0.000 0.221 323 Y C 0.943 176.984 175.900 0.235 0.000 1.247 323 Y CA 0.166 58.347 58.100 0.135 0.000 1.671 323 Y CB -2.681 35.764 38.460 -0.025 0.000 1.521 323 Y HN 0.466 nan 8.280 nan 0.000 0.632 324 S N 0.719 116.578 115.700 0.264 0.000 2.572 324 S HA 0.374 4.845 4.470 0.002 0.000 0.279 324 S C -0.065 174.668 174.600 0.222 0.000 1.341 324 S CA 0.301 58.562 58.200 0.102 0.000 1.043 324 S CB 0.326 63.539 63.200 0.021 0.000 0.887 324 S HN 0.482 nan 8.310 nan 0.000 0.516 325 Y N 0.517 120.910 120.300 0.156 0.000 2.624 325 Y HA 0.561 5.112 4.550 0.002 0.000 0.302 325 Y C -0.420 175.554 175.900 0.123 0.000 0.939 325 Y CA -0.970 57.232 58.100 0.169 0.000 1.116 325 Y CB -0.731 37.824 38.460 0.158 0.000 1.173 325 Y HN 0.505 nan 8.280 nan 0.000 0.631 326 E N 1.044 121.265 120.200 0.035 0.000 2.349 326 E HA 0.393 4.744 4.350 0.002 0.000 0.262 326 E C 0.028 176.687 176.600 0.098 0.000 1.088 326 E CA -0.594 55.829 56.400 0.039 0.000 0.899 326 E CB 0.875 30.577 29.700 0.003 0.000 1.044 326 E HN 0.489 nan 8.360 nan 0.000 0.420 327 S N 0.493 116.246 115.700 0.089 0.000 2.572 327 S HA -0.079 4.393 4.470 0.002 0.000 0.262 327 S C 1.409 176.060 174.600 0.085 0.000 1.375 327 S CA -0.710 57.546 58.200 0.092 0.000 0.996 327 S CB 0.614 63.858 63.200 0.072 0.000 0.892 327 S HN 0.376 nan 8.310 nan 0.000 0.562 328 V N 1.924 121.889 119.914 0.086 0.000 2.407 328 V HA -0.199 3.922 4.120 0.002 0.000 0.248 328 V C 2.705 178.835 176.094 0.061 0.000 1.055 328 V CA 2.196 64.543 62.300 0.078 0.000 1.049 328 V CB -1.071 30.795 31.823 0.072 0.000 0.662 328 V HN 1.004 nan 8.190 nan 0.000 0.455 329 E N 0.063 120.295 120.200 0.054 0.000 2.150 329 E HA -0.230 4.121 4.350 0.002 0.000 0.193 329 E C 1.705 178.333 176.600 0.047 0.000 0.985 329 E CA 0.931 57.359 56.400 0.046 0.000 0.814 329 E CB -0.297 29.428 29.700 0.042 0.000 0.752 329 E HN 0.436 nan 8.360 nan 0.000 0.466 330 K N 0.405 120.834 120.400 0.049 0.000 2.504 330 K HA -0.001 4.320 4.320 0.002 0.000 0.195 330 K C 1.812 178.441 176.600 0.049 0.000 1.036 330 K CA 0.481 56.796 56.287 0.045 0.000 0.984 330 K CB 0.128 32.652 32.500 0.039 0.000 0.788 330 K HN 0.227 nan 8.250 nan 0.000 0.488 331 Q N 0.783 120.614 119.800 0.053 0.000 2.389 331 Q HA 0.048 4.389 4.340 0.002 0.000 0.204 331 Q C 0.183 176.211 176.000 0.046 0.000 0.944 331 Q CA 0.667 56.502 55.803 0.053 0.000 0.908 331 Q CB 0.150 28.926 28.738 0.064 0.000 1.002 331 Q HN 0.289 nan 8.270 nan 0.000 0.493 332 K N 0.706 121.132 120.400 0.042 0.000 2.174 332 K HA 0.356 4.678 4.320 0.002 0.000 0.275 332 K C 0.033 176.659 176.600 0.043 0.000 1.015 332 K CA -0.235 56.069 56.287 0.028 0.000 0.933 332 K CB 1.102 33.620 32.500 0.031 0.000 1.025 332 K HN 0.004 nan 8.250 nan 0.000 0.463 333 M N 3.847 123.463 119.600 0.027 0.000 2.233 333 M HA 0.167 4.648 4.480 0.002 0.000 0.350 333 M C -1.849 174.543 176.300 0.152 0.000 1.176 333 M CA -1.737 53.611 55.300 0.079 0.000 1.150 333 M CB 0.262 32.892 32.600 0.050 0.000 1.530 333 M HN 0.371 nan 8.290 nan 0.000 0.459 334 P HA 0.192 nan 4.420 nan 0.000 0.271 334 P C -1.080 176.313 177.300 0.155 0.000 1.218 334 P CA -0.171 63.001 63.100 0.120 0.000 0.780 334 P CB 0.456 32.197 31.700 0.068 0.000 0.901 335 L N 2.224 123.499 121.223 0.086 0.000 2.410 335 L HA 0.197 4.539 4.340 0.002 0.000 0.273 335 L C 0.939 177.780 176.870 -0.049 0.000 1.152 335 L CA 0.082 54.905 54.840 -0.028 0.000 0.855 335 L CB -0.155 41.879 42.059 -0.041 0.000 1.129 335 L HN 0.388 nan 8.230 nan 0.000 0.463 336 Q N 1.915 121.654 119.800 -0.102 0.000 2.348 336 Q HA 0.370 4.711 4.340 0.002 0.000 0.271 336 Q C -0.862 175.114 176.000 -0.040 0.000 1.067 336 Q CA -0.736 55.041 55.803 -0.043 0.000 0.839 336 Q CB 2.673 31.406 28.738 -0.008 0.000 1.354 336 Q HN 0.505 nan 8.270 nan 0.000 0.447 337 E N 0.669 120.867 120.200 -0.004 0.000 2.369 337 E HA 0.291 4.642 4.350 0.002 0.000 0.255 337 E C -1.134 175.535 176.600 0.116 0.000 1.172 337 E CA -0.211 56.201 56.400 0.019 0.000 0.932 337 E CB 0.768 30.465 29.700 -0.005 0.000 1.040 337 E HN 0.337 nan 8.360 nan 0.000 0.454 338 F N 1.394 121.295 119.950 -0.081 0.000 2.959 338 F HA 0.294 4.822 4.527 0.002 0.000 0.379 338 F C -2.329 173.427 175.800 -0.074 0.000 1.215 338 F CA -2.215 55.742 58.000 -0.071 0.000 1.190 338 F CB 1.325 40.276 39.000 -0.082 0.000 1.574 338 F HN 0.227 nan 8.300 nan 0.000 0.575 339 P HA -0.098 nan 4.420 nan 0.000 0.219 339 P C 0.906 178.019 177.300 -0.313 0.000 1.146 339 P CA 1.341 64.281 63.100 -0.265 0.000 0.808 339 P CB 0.142 31.701 31.700 -0.235 0.000 0.779 340 R N -0.954 119.187 120.500 -0.599 0.000 2.325 340 R HA 0.222 4.563 4.340 0.002 0.000 0.214 340 R C 0.459 176.718 176.300 -0.068 0.000 0.961 340 R CA 0.109 55.981 56.100 -0.379 0.000 1.086 340 R CB -0.077 29.934 30.300 -0.481 0.000 1.037 340 R HN 0.060 nan 8.270 nan 0.000 0.493 341 S N 0.387 116.123 115.700 0.059 0.000 2.521 341 S HA 0.541 5.012 4.470 0.002 0.000 0.295 341 S C -1.137 173.478 174.600 0.026 0.000 1.098 341 S CA -0.706 57.566 58.200 0.120 0.000 0.999 341 S CB 1.189 64.529 63.200 0.234 0.000 1.034 341 S HN 0.048 nan 8.310 nan 0.000 0.483 342 K N 1.674 122.074 120.400 0.000 0.000 2.502 342 K HA 0.791 5.113 4.320 0.002 0.000 0.257 342 K C -0.102 176.491 176.600 -0.011 0.000 0.938 342 K CA -0.148 56.129 56.287 -0.017 0.000 0.819 342 K CB 2.035 34.524 32.500 -0.019 0.000 1.333 342 K HN 0.940 nan 8.250 nan 0.000 0.434 343 G N 0.826 109.614 108.800 -0.020 0.000 2.334 343 G HA2 -0.085 3.877 3.960 0.002 0.000 0.249 343 G HA3 -0.085 3.877 3.960 0.002 0.000 0.249 343 G C -0.933 173.959 174.900 -0.014 0.000 1.327 343 G CA -0.558 44.546 45.100 0.007 0.000 0.979 343 G HN 0.510 nan 8.290 nan 0.000 0.471 344 D N 1.044 121.466 120.400 0.038 0.000 2.349 344 D HA 0.345 4.986 4.640 0.002 0.000 0.215 344 D C 1.630 177.884 176.300 -0.078 0.000 1.016 344 D CA 0.940 54.968 54.000 0.045 0.000 0.870 344 D CB 0.097 41.002 40.800 0.175 0.000 0.917 344 D HN 0.767 nan 8.370 nan 0.000 0.524 345 A N 1.022 123.625 122.820 -0.360 0.000 2.531 345 A HA 0.130 4.451 4.320 0.002 0.000 0.236 345 A C 1.648 179.043 177.584 -0.316 0.000 1.062 345 A CA -0.006 51.623 52.037 -0.681 0.000 0.760 345 A CB 0.505 18.951 19.000 -0.924 0.000 0.995 345 A HN 0.103 nan 8.150 nan 0.000 0.501 346 V N -1.340 118.429 119.914 -0.241 0.000 3.235 346 V HA 0.257 4.378 4.120 0.002 0.000 0.259 346 V C 0.510 176.520 176.094 -0.141 0.000 1.133 346 V CA 0.923 63.144 62.300 -0.132 0.000 1.128 346 V CB -0.548 31.235 31.823 -0.066 0.000 0.757 346 V HN 0.579 nan 8.190 nan 0.000 0.469 347 K N 1.126 121.407 120.400 -0.200 0.000 2.541 347 K HA 0.568 4.889 4.320 0.002 0.000 0.250 347 K C -1.237 175.213 176.600 -0.250 0.000 0.950 347 K CA 0.203 56.379 56.287 -0.185 0.000 0.805 347 K CB 1.958 34.367 32.500 -0.151 0.000 1.166 347 K HN 0.264 nan 8.250 nan 0.000 0.430 348 S N 2.800 118.375 115.700 -0.209 0.000 2.496 348 S HA 0.389 4.860 4.470 0.002 0.000 0.221 348 S C -1.246 173.249 174.600 -0.176 0.000 1.260 348 S CA -0.495 57.578 58.200 -0.213 0.000 1.181 348 S CB 0.394 63.491 63.200 -0.172 0.000 1.136 348 S HN 0.184 nan 8.310 nan 0.000 0.467 349 V N 5.051 124.814 119.914 -0.252 0.000 2.495 349 V HA 0.588 4.709 4.120 0.002 0.000 0.298 349 V C -0.345 175.518 176.094 -0.386 0.000 1.031 349 V CA -0.890 61.220 62.300 -0.318 0.000 0.871 349 V CB 1.655 33.215 31.823 -0.439 0.000 0.988 349 V HN 0.775 nan 8.190 nan 0.000 0.432 350 L N 5.547 126.601 121.223 -0.282 0.000 2.276 350 L HA 0.535 4.877 4.340 0.002 0.000 0.286 350 L C -1.222 175.484 176.870 -0.273 0.000 1.061 350 L CA 0.111 54.836 54.840 -0.192 0.000 0.807 350 L CB 0.707 42.810 42.059 0.075 0.000 1.177 350 L HN 0.545 nan 8.230 nan 0.000 0.429 351 Y N 3.343 123.632 120.300 -0.018 0.000 2.587 351 Y HA 0.342 4.893 4.550 0.002 0.000 0.328 351 Y C -0.408 175.442 175.900 -0.083 0.000 0.980 351 Y CA -1.039 57.043 58.100 -0.031 0.000 1.272 351 Y CB 0.810 39.266 38.460 -0.006 0.000 1.094 351 Y HN 0.553 nan 8.280 nan 0.000 0.503 352 D N 5.949 126.372 120.400 0.039 0.000 2.473 352 D HA 0.280 4.921 4.640 0.002 0.000 0.226 352 D C -2.610 173.563 176.300 -0.212 0.000 1.089 352 D CA -2.007 51.939 54.000 -0.089 0.000 0.883 352 D CB 1.126 41.894 40.800 -0.054 0.000 1.029 352 D HN 0.154 nan 8.370 nan 0.000 0.517 353 P HA 0.268 nan 4.420 nan 0.000 0.276 353 P C -2.356 174.565 177.300 -0.632 0.000 1.244 353 P CA -1.450 61.192 63.100 -0.763 0.000 0.801 353 P CB 0.742 31.802 31.700 -1.067 0.000 1.006 354 P HA 0.139 nan 4.420 nan 0.000 0.235 354 P C -0.292 176.858 177.300 -0.250 0.000 1.725 354 P CA 0.038 62.943 63.100 -0.326 0.000 0.894 354 P CB -0.560 31.019 31.700 -0.202 0.000 1.704 355 I N -4.822 115.549 120.570 -0.332 0.000 3.145 355 I HA 0.743 4.914 4.170 0.002 0.000 0.313 355 I C 1.006 177.000 176.117 -0.206 0.000 1.122 355 I CA -1.556 59.627 61.300 -0.196 0.000 0.987 355 I CB 0.745 38.634 38.000 -0.185 0.000 1.236 355 I HN -0.275 nan 8.210 nan 0.000 0.453 356 A N 0.537 123.331 122.820 -0.043 0.000 2.044 356 A HA 0.179 4.500 4.320 0.002 0.000 0.213 356 A C 1.665 179.311 177.584 0.104 0.000 1.169 356 A CA 0.607 52.689 52.037 0.075 0.000 0.724 356 A CB -0.711 18.434 19.000 0.241 0.000 0.840 356 A HN 0.845 nan 8.150 nan 0.000 0.463 357 E N -0.957 119.218 120.200 -0.040 0.000 2.268 357 E HA 0.110 4.461 4.350 0.002 0.000 0.195 357 E C -0.019 176.600 176.600 0.030 0.000 0.995 357 E CA 0.977 57.334 56.400 -0.072 0.000 0.836 357 E CB -0.157 29.572 29.700 0.048 0.000 0.763 357 E HN 0.759 nan 8.360 nan 0.000 0.491 358 F N -4.041 115.814 119.950 -0.159 0.000 2.770 358 F HA 0.674 5.202 4.527 0.002 0.000 0.313 358 F C -0.995 174.514 175.800 -0.484 0.000 1.154 358 F CA -1.304 56.441 58.000 -0.425 0.000 0.923 358 F CB 0.959 39.605 39.000 -0.589 0.000 1.301 358 F HN -0.398 nan 8.300 nan 0.000 0.449 359 S N 0.586 115.996 115.700 -0.484 0.000 2.556 359 S HA 0.838 5.310 4.470 0.002 0.000 0.271 359 S C -1.666 172.587 174.600 -0.578 0.000 1.135 359 S CA -0.800 57.046 58.200 -0.590 0.000 0.858 359 S CB 2.273 64.879 63.200 -0.990 0.000 1.114 359 S HN 0.687 nan 8.310 nan 0.000 0.468 360 V N 2.464 122.245 119.914 -0.222 0.000 2.656 360 V HA 0.561 4.683 4.120 0.002 0.000 0.307 360 V C -1.077 175.035 176.094 0.030 0.000 1.051 360 V CA -0.711 61.546 62.300 -0.071 0.000 0.893 360 V CB 1.704 33.565 31.823 0.062 0.000 0.999 360 V HN 0.724 nan 8.190 nan 0.000 0.426 361 L N 4.228 125.463 121.223 0.022 0.000 2.287 361 L HA 0.545 4.886 4.340 0.002 0.000 0.287 361 L C -0.159 176.619 176.870 -0.154 0.000 1.022 361 L CA 0.290 55.022 54.840 -0.181 0.000 0.814 361 L CB 1.439 43.242 42.059 -0.427 0.000 1.217 361 L HN 0.823 nan 8.230 nan 0.000 0.420 362 Q N 3.496 123.165 119.800 -0.218 0.000 2.314 362 Q HA 0.493 4.834 4.340 0.002 0.000 0.259 362 Q C -1.373 174.391 176.000 -0.394 0.000 0.951 362 Q CA -0.413 55.181 55.803 -0.348 0.000 0.909 362 Q CB 1.070 29.710 28.738 -0.163 0.000 1.236 362 Q HN 0.747 nan 8.270 nan 0.000 0.444 363 T N 5.619 119.892 114.554 -0.469 0.000 2.840 363 T HA 0.540 4.892 4.350 0.002 0.000 0.287 363 T C -0.428 173.998 174.700 -0.458 0.000 0.991 363 T CA -0.417 61.419 62.100 -0.440 0.000 0.964 363 T CB 0.490 69.125 68.868 -0.389 0.000 0.954 363 T HN 0.511 nan 8.240 nan 0.000 0.438 364 I N 3.052 123.363 120.570 -0.430 0.000 2.498 364 I HA 0.535 4.706 4.170 0.002 0.000 0.290 364 I C -1.035 174.875 176.117 -0.346 0.000 1.032 364 I CA -0.995 60.131 61.300 -0.290 0.000 1.073 364 I CB 1.780 39.678 38.000 -0.171 0.000 1.251 364 I HN 0.477 nan 8.210 nan 0.000 0.426 365 F N 2.444 122.350 119.950 -0.074 0.000 2.450 365 F HA 0.288 4.816 4.527 0.002 0.000 0.332 365 F C 0.480 176.293 175.800 0.022 0.000 1.093 365 F CA -0.707 57.296 58.000 0.004 0.000 1.003 365 F CB 1.076 40.129 39.000 0.088 0.000 1.151 365 F HN 0.425 nan 8.300 nan 0.000 0.474 366 D N 2.306 122.819 120.400 0.189 0.000 2.458 366 D HA 0.035 4.676 4.640 0.002 0.000 0.243 366 D C 1.210 177.590 176.300 0.134 0.000 1.146 366 D CA -0.016 54.055 54.000 0.119 0.000 0.877 366 D CB 0.937 41.783 40.800 0.077 0.000 1.176 366 D HN 0.641 nan 8.370 nan 0.000 0.461 367 K N 1.326 121.786 120.400 0.099 0.000 2.152 367 K HA -0.146 4.176 4.320 0.002 0.000 0.206 367 K C 1.363 177.993 176.600 0.050 0.000 1.048 367 K CA 1.100 57.432 56.287 0.076 0.000 0.933 367 K CB -0.079 32.455 32.500 0.058 0.000 0.721 367 K HN 0.205 nan 8.250 nan 0.000 0.447 368 S N 1.167 116.896 115.700 0.048 0.000 2.371 368 S HA -0.020 4.452 4.470 0.002 0.000 0.219 368 S C 1.894 176.515 174.600 0.035 0.000 1.040 368 S CA 0.782 59.001 58.200 0.032 0.000 0.958 368 S CB -0.045 63.171 63.200 0.027 0.000 0.860 368 S HN 0.366 nan 8.310 nan 0.000 0.487 369 K N 0.925 121.356 120.400 0.052 0.000 2.097 369 K HA 0.033 4.354 4.320 0.002 0.000 0.205 369 K C 1.257 177.900 176.600 0.072 0.000 1.050 369 K CA 0.907 57.230 56.287 0.059 0.000 0.938 369 K CB -0.506 32.034 32.500 0.067 0.000 0.718 369 K HN 0.382 nan 8.250 nan 0.000 0.442 370 G N -0.451 108.407 108.800 0.098 0.000 2.564 370 G HA2 -0.053 3.908 3.960 0.002 0.000 0.273 370 G HA3 -0.053 3.908 3.960 0.002 0.000 0.273 370 G C 0.371 175.361 174.900 0.150 0.000 1.242 370 G CA -0.208 44.931 45.100 0.064 0.000 0.951 370 G HN 1.005 nan 8.290 nan 0.000 0.564 371 G N -2.108 106.714 108.800 0.036 0.000 2.373 371 G HA2 0.460 4.422 3.960 0.002 0.000 0.634 371 G HA3 0.460 4.422 3.960 0.002 0.000 0.634 371 G C -0.734 174.205 174.900 0.065 0.000 1.267 371 G CA 0.432 45.602 45.100 0.117 0.000 1.008 371 G HN 1.251 nan 8.290 nan 0.000 0.497 372 K N -0.411 120.125 120.400 0.226 0.000 2.385 372 K HA 0.713 5.035 4.320 0.002 0.000 0.248 372 K C -0.742 176.083 176.600 0.375 0.000 0.955 372 K CA -0.818 55.606 56.287 0.228 0.000 0.816 372 K CB 2.355 34.909 32.500 0.090 0.000 1.250 372 K HN 0.601 nan 8.250 nan 0.000 0.434 373 Q N 1.170 121.189 119.800 0.366 0.000 2.331 373 Q HA 0.433 4.774 4.340 0.002 0.000 0.272 373 Q C -1.856 174.214 176.000 0.116 0.000 1.062 373 Q CA -0.691 55.236 55.803 0.206 0.000 0.806 373 Q CB 2.250 31.080 28.738 0.153 0.000 1.312 373 Q HN 0.369 nan 8.270 nan 0.000 0.431 374 V N 5.020 124.967 119.914 0.054 0.000 2.495 374 V HA 0.596 4.717 4.120 0.002 0.000 0.298 374 V C -0.548 175.555 176.094 0.016 0.000 1.031 374 V CA -0.605 61.712 62.300 0.028 0.000 0.871 374 V CB 1.616 33.448 31.823 0.015 0.000 0.988 374 V HN 0.722 nan 8.190 nan 0.000 0.432 375 I N 3.582 124.156 120.570 0.007 0.000 2.406 375 I HA 0.433 4.604 4.170 0.002 0.000 0.290 375 I C 0.282 176.394 176.117 -0.008 0.000 0.999 375 I CA -0.665 60.643 61.300 0.014 0.000 1.124 375 I CB 1.571 39.567 38.000 -0.006 0.000 1.289 375 I HN 0.494 nan 8.210 nan 0.000 0.441 376 E N 3.524 123.717 120.200 -0.011 0.000 2.438 376 E HA 0.095 4.446 4.350 0.002 0.000 0.261 376 E C 0.455 177.029 176.600 -0.044 0.000 1.103 376 E CA -0.024 56.355 56.400 -0.035 0.000 0.959 376 E CB 0.485 30.149 29.700 -0.060 0.000 0.958 376 E HN 0.780 nan 8.360 nan 0.000 0.447 377 G N 1.361 110.137 108.800 -0.041 0.000 2.340 377 G HA2 0.264 4.225 3.960 0.002 0.000 0.245 377 G HA3 0.264 4.225 3.960 0.002 0.000 0.245 377 G C -0.061 174.807 174.900 -0.052 0.000 1.294 377 G CA -0.319 44.757 45.100 -0.041 0.000 0.896 377 G HN 0.235 nan 8.290 nan 0.000 0.522 378 L N 2.062 123.242 121.223 -0.071 0.000 2.360 378 L HA 0.293 4.634 4.340 0.002 0.000 0.271 378 L C 0.344 177.216 176.870 0.003 0.000 1.057 378 L CA -1.080 53.714 54.840 -0.076 0.000 0.803 378 L CB 1.381 43.307 42.059 -0.222 0.000 1.207 378 L HN 0.399 nan 8.230 nan 0.000 0.445 379 N N 2.286 121.016 118.700 0.049 0.000 3.091 379 N HA 0.294 5.035 4.740 0.002 0.000 0.301 379 N C -0.015 175.584 175.510 0.149 0.000 1.325 379 N CA 0.020 53.123 53.050 0.089 0.000 1.143 379 N CB 0.676 39.212 38.487 0.083 0.000 1.450 379 N HN 0.834 nan 8.380 nan 0.000 0.542 380 G N 0.464 109.359 108.800 0.159 0.000 2.328 380 G HA2 0.166 4.127 3.960 0.002 0.000 0.295 380 G HA3 0.166 4.127 3.960 0.002 0.000 0.295 380 G C -3.373 171.648 174.900 0.201 0.000 1.413 380 G CA -0.779 44.455 45.100 0.224 0.000 0.817 380 G HN -0.119 nan 8.290 nan 0.000 0.546 381 P HA 0.483 nan 4.420 nan 0.000 0.274 381 P C -0.518 176.900 177.300 0.196 0.000 1.231 381 P CA -0.014 63.203 63.100 0.196 0.000 0.790 381 P CB 1.615 33.571 31.700 0.426 0.000 0.951 382 S N 0.970 116.628 115.700 -0.070 0.000 2.569 382 S HA 0.627 5.098 4.470 0.002 0.000 0.280 382 S C -0.350 174.228 174.600 -0.036 0.000 1.111 382 S CA -0.565 57.641 58.200 0.010 0.000 0.887 382 S CB 1.009 64.153 63.200 -0.092 0.000 1.095 382 S HN 0.307 nan 8.310 nan 0.000 0.476 383 I N 2.023 122.664 120.570 0.119 0.000 2.466 383 I HA 0.494 4.665 4.170 0.002 0.000 0.289 383 I C -1.112 175.136 176.117 0.218 0.000 1.026 383 I CA -0.885 60.548 61.300 0.222 0.000 1.078 383 I CB 1.939 40.199 38.000 0.432 0.000 1.249 383 I HN 0.246 nan 8.210 nan 0.000 0.429 384 V N 7.022 127.090 119.914 0.258 0.000 2.417 384 V HA 0.512 4.633 4.120 0.002 0.000 0.291 384 V C -0.326 175.973 176.094 0.341 0.000 1.024 384 V CA -0.620 61.836 62.300 0.262 0.000 0.861 384 V CB 2.251 34.165 31.823 0.151 0.000 0.985 384 V HN 0.558 nan 8.190 nan 0.000 0.436 385 I N 3.386 124.152 120.570 0.326 0.000 2.545 385 I HA 0.833 5.004 4.170 0.002 0.000 0.292 385 I C 0.174 176.370 176.117 0.131 0.000 1.040 385 I CA -0.661 60.765 61.300 0.210 0.000 1.068 385 I CB 1.761 39.827 38.000 0.109 0.000 1.251 385 I HN 0.716 nan 8.210 nan 0.000 0.424 386 A N 4.073 126.940 122.820 0.078 0.000 2.276 386 A HA 0.447 4.768 4.320 0.002 0.000 0.300 386 A C 0.749 178.245 177.584 -0.148 0.000 1.235 386 A CA 0.082 52.139 52.037 0.033 0.000 0.867 386 A CB 0.271 19.382 19.000 0.185 0.000 1.137 386 A HN 0.851 nan 8.150 nan 0.000 0.527 387 T N -0.327 114.199 114.554 -0.046 0.000 3.037 387 T HA 0.200 4.551 4.350 0.002 0.000 0.252 387 T C 0.347 175.114 174.700 0.111 0.000 1.073 387 T CA 0.512 62.594 62.100 -0.030 0.000 1.091 387 T CB -0.314 68.716 68.868 0.271 0.000 0.935 387 T HN 0.603 nan 8.240 nan 0.000 0.488 388 N N -0.206 118.561 118.700 0.113 0.000 2.331 388 N HA 0.583 5.324 4.740 0.002 0.000 0.280 388 N C 0.101 175.731 175.510 0.200 0.000 1.155 388 N CA -0.151 52.990 53.050 0.152 0.000 0.822 388 N CB 1.742 40.319 38.487 0.149 0.000 1.619 388 N HN 0.401 nan 8.380 nan 0.000 0.476 389 G N 0.688 109.581 108.800 0.155 0.000 2.601 389 G HA2 -0.180 3.781 3.960 0.002 0.000 0.261 389 G HA3 -0.180 3.781 3.960 0.002 0.000 0.261 389 G C -1.180 173.759 174.900 0.066 0.000 1.289 389 G CA 0.501 45.682 45.100 0.135 0.000 0.920 389 G HN 0.953 nan 8.290 nan 0.000 0.571 390 K N -1.354 118.943 120.400 -0.173 0.000 2.587 390 K HA 0.773 5.094 4.320 0.002 0.000 0.276 390 K C -0.051 175.820 176.600 -1.216 0.000 0.956 390 K CA -0.462 55.501 56.287 -0.540 0.000 0.857 390 K CB 1.584 33.868 32.500 -0.359 0.000 1.431 390 K HN 2.195 nan 8.250 nan 0.000 0.420 391 G N 0.232 108.226 108.800 -1.343 0.000 2.578 391 G HA2 0.597 4.559 3.960 0.002 0.000 0.302 391 G HA3 0.597 4.559 3.960 0.002 0.000 0.302 391 G C -1.394 173.134 174.900 -0.620 0.000 1.243 391 G CA -0.184 44.168 45.100 -1.246 0.000 0.843 391 G HN 0.923 nan 8.290 nan 0.000 0.486 392 T N -1.999 112.309 114.554 -0.410 0.000 2.907 392 T HA 0.768 5.119 4.350 0.002 0.000 0.292 392 T C -0.823 173.788 174.700 -0.148 0.000 1.043 392 T CA -0.648 61.319 62.100 -0.222 0.000 1.003 392 T CB 2.042 70.807 68.868 -0.171 0.000 1.084 392 T HN 0.986 nan 8.240 nan 0.000 0.483 393 I N 1.806 122.267 120.570 -0.182 0.000 2.647 393 I HA 0.623 4.794 4.170 0.002 0.000 0.295 393 I C -1.344 174.665 176.117 -0.181 0.000 1.078 393 I CA -0.767 60.401 61.300 -0.220 0.000 1.048 393 I CB 2.017 39.745 38.000 -0.453 0.000 1.239 393 I HN 1.098 nan 8.210 nan 0.000 0.421 394 Q N 6.062 125.788 119.800 -0.123 0.000 2.630 394 Q HA 0.481 4.822 4.340 0.002 0.000 0.295 394 Q C -1.735 174.236 176.000 -0.047 0.000 0.944 394 Q CA -0.975 54.787 55.803 -0.068 0.000 0.766 394 Q CB 1.912 30.627 28.738 -0.038 0.000 1.471 394 Q HN 0.607 nan 8.270 nan 0.000 0.416 395 I N 2.261 122.823 120.570 -0.015 0.000 2.452 395 I HA 0.101 4.272 4.170 0.002 0.000 0.287 395 I C -0.028 176.086 176.117 -0.004 0.000 1.079 395 I CA -0.152 61.146 61.300 -0.002 0.000 1.387 395 I CB 1.147 39.160 38.000 0.023 0.000 1.404 395 I HN 0.627 nan 8.210 nan 0.000 0.522 396 T N 5.702 120.252 114.554 -0.008 0.000 2.849 396 T HA 0.063 4.415 4.350 0.002 0.000 0.289 396 T C 1.276 175.976 174.700 -0.001 0.000 1.010 396 T CA 0.991 63.088 62.100 -0.006 0.000 1.161 396 T CB 0.459 69.323 68.868 -0.006 0.000 0.989 396 T HN 1.092 nan 8.240 nan 0.000 0.523 397 G N 2.960 111.759 108.800 -0.002 0.000 2.212 397 G HA2 -0.256 3.705 3.960 0.002 0.000 0.266 397 G HA3 -0.256 3.705 3.960 0.002 0.000 0.266 397 G C 0.029 174.931 174.900 0.004 0.000 0.978 397 G CA 0.244 45.344 45.100 0.000 0.000 0.632 397 G HN 0.842 nan 8.290 nan 0.000 0.537 398 D N 0.618 121.022 120.400 0.006 0.000 2.472 398 D HA 0.493 5.135 4.640 0.002 0.000 0.234 398 D C 0.865 177.172 176.300 0.011 0.000 1.088 398 D CA -0.628 53.379 54.000 0.012 0.000 0.882 398 D CB 0.470 41.283 40.800 0.021 0.000 1.037 398 D HN 0.030 nan 8.370 nan 0.000 0.520 399 D N 0.914 121.318 120.400 0.007 0.000 2.309 399 D HA -0.148 4.493 4.640 0.002 0.000 0.212 399 D C 1.889 178.197 176.300 0.013 0.000 0.968 399 D CA 0.750 54.752 54.000 0.004 0.000 0.882 399 D CB 0.078 40.877 40.800 -0.000 0.000 0.918 399 D HN 0.460 nan 8.370 nan 0.000 0.503 400 S N -0.524 115.189 115.700 0.021 0.000 2.515 400 S HA -0.104 4.367 4.470 0.002 0.000 0.231 400 S C 1.761 176.386 174.600 0.043 0.000 0.987 400 S CA 1.221 59.439 58.200 0.030 0.000 0.936 400 S CB -0.534 62.685 63.200 0.031 0.000 0.766 400 S HN 0.306 nan 8.310 nan 0.000 0.528 401 T N -1.720 112.858 114.554 0.041 0.000 3.086 401 T HA 0.282 4.634 4.350 0.002 0.000 0.250 401 T C 0.302 175.027 174.700 0.042 0.000 1.074 401 T CA -0.464 61.670 62.100 0.057 0.000 0.988 401 T CB -0.317 68.587 68.868 0.060 0.000 0.988 401 T HN 0.367 nan 8.240 nan 0.000 0.530 402 K N 2.079 122.492 120.400 0.021 0.000 2.378 402 K HA 0.212 4.533 4.320 0.002 0.000 0.288 402 K C -0.413 176.197 176.600 0.018 0.000 1.057 402 K CA -0.082 56.203 56.287 -0.003 0.000 0.971 402 K CB 0.337 32.827 32.500 -0.017 0.000 0.975 402 K HN 0.433 nan 8.250 nan 0.000 0.475 403 Q N 2.694 122.500 119.800 0.009 0.000 2.433 403 Q HA 0.249 4.590 4.340 0.002 0.000 0.279 403 Q C -1.219 174.801 176.000 0.033 0.000 1.105 403 Q CA -1.113 54.734 55.803 0.074 0.000 0.815 403 Q CB 2.085 30.953 28.738 0.217 0.000 1.403 403 Q HN 0.407 nan 8.270 nan 0.000 0.435 404 K N 1.853 122.315 120.400 0.104 0.000 2.368 404 K HA 0.237 4.558 4.320 0.002 0.000 0.282 404 K C -0.985 175.693 176.600 0.131 0.000 1.035 404 K CA 0.090 56.399 56.287 0.037 0.000 0.973 404 K CB 0.379 32.911 32.500 0.053 0.000 0.957 404 K HN 0.653 nan 8.250 nan 0.000 0.474 405 I N 4.495 125.011 120.570 -0.089 0.000 2.495 405 I HA 0.161 4.332 4.170 0.002 0.000 0.277 405 I C -0.914 174.979 176.117 -0.373 0.000 1.045 405 I CA -0.582 60.703 61.300 -0.026 0.000 1.135 405 I CB 0.813 38.900 38.000 0.145 0.000 1.241 405 I HN 0.667 nan 8.210 nan 0.000 0.469 406 D N 4.255 124.065 120.400 -0.985 0.000 2.437 406 D HA 0.326 4.968 4.640 0.002 0.000 0.259 406 D C -0.240 175.848 176.300 -0.355 0.000 1.118 406 D CA -0.081 53.472 54.000 -0.745 0.000 1.017 406 D CB 1.767 42.023 40.800 -0.907 0.000 1.120 406 D HN 0.369 nan 8.370 nan 0.000 0.541 407 T N 0.243 114.708 114.554 -0.149 0.000 2.908 407 T HA 0.422 4.773 4.350 0.002 0.000 0.301 407 T C 1.097 175.761 174.700 -0.060 0.000 1.019 407 T CA 0.892 62.953 62.100 -0.065 0.000 1.152 407 T CB 0.432 69.321 68.868 0.035 0.000 0.966 407 T HN 0.586 nan 8.240 nan 0.000 0.540 408 G N 2.159 110.726 108.800 -0.388 0.000 2.199 408 G HA2 -0.244 3.717 3.960 0.002 0.000 0.254 408 G HA3 -0.244 3.717 3.960 0.002 0.000 0.254 408 G C -0.013 174.920 174.900 0.055 0.000 0.982 408 G CA -0.364 44.526 45.100 -0.350 0.000 0.632 408 G HN 0.656 nan 8.290 nan 0.000 0.529 409 Y N -0.012 120.240 120.300 -0.081 0.000 2.411 409 Y HA 0.534 5.085 4.550 0.002 0.000 0.333 409 Y C 0.744 176.662 175.900 0.029 0.000 1.186 409 Y CA -0.619 57.477 58.100 -0.007 0.000 1.381 409 Y CB 1.466 40.005 38.460 0.132 0.000 1.273 409 Y HN 0.472 nan 8.280 nan 0.000 0.546 410 V N 4.923 124.854 119.914 0.028 0.000 2.760 410 V HA 0.683 4.805 4.120 0.002 0.000 0.309 410 V C -1.714 174.283 176.094 -0.161 0.000 1.077 410 V CA -0.947 61.405 62.300 0.086 0.000 0.910 410 V CB 1.425 33.309 31.823 0.103 0.000 1.008 410 V HN 0.503 nan 8.190 nan 0.000 0.424 411 F N 5.452 125.468 119.950 0.110 0.000 2.563 411 F HA 0.625 5.153 4.527 0.002 0.000 0.316 411 F C -0.553 175.244 175.800 -0.005 0.000 1.076 411 F CA -0.720 57.303 58.000 0.040 0.000 0.921 411 F CB 2.084 41.099 39.000 0.025 0.000 1.209 411 F HN 0.598 nan 8.300 nan 0.000 0.462 412 F N 2.787 122.622 119.950 -0.192 0.000 2.408 412 F HA 0.719 5.247 4.527 0.002 0.000 0.344 412 F C -0.928 174.690 175.800 -0.303 0.000 1.112 412 F CA -0.938 56.835 58.000 -0.378 0.000 1.096 412 F CB 0.958 39.446 39.000 -0.853 0.000 1.129 412 F HN 0.105 nan 8.300 nan 0.000 0.486 413 V N 6.435 125.733 119.914 -1.026 0.000 2.407 413 V HA 0.624 4.745 4.120 0.002 0.000 0.291 413 V C 0.176 175.769 176.094 -0.835 0.000 1.018 413 V CA -0.977 60.941 62.300 -0.637 0.000 0.842 413 V CB 0.849 32.487 31.823 -0.307 0.000 0.996 413 V HN 1.045 nan 8.190 nan 0.000 0.426 414 A N 7.488 130.115 122.820 -0.322 0.000 2.425 414 A HA 0.622 4.943 4.320 0.002 0.000 0.242 414 A C -2.302 175.284 177.584 0.003 0.000 1.077 414 A CA -1.009 51.045 52.037 0.027 0.000 0.781 414 A CB -0.250 18.957 19.000 0.346 0.000 1.020 414 A HN 0.642 nan 8.150 nan 0.000 0.494 415 P HA 0.233 nan 4.420 nan 0.000 0.266 415 P C 1.012 178.346 177.300 0.057 0.000 1.195 415 P CA 1.654 64.802 63.100 0.080 0.000 0.768 415 P CB 0.560 32.341 31.700 0.135 0.000 0.838 416 G N 1.642 110.459 108.800 0.028 0.000 2.205 416 G HA2 -0.252 3.709 3.960 0.002 0.000 0.261 416 G HA3 -0.252 3.709 3.960 0.002 0.000 0.261 416 G C 0.292 175.197 174.900 0.008 0.000 0.980 416 G CA 0.120 45.231 45.100 0.018 0.000 0.632 416 G HN 0.596 nan 8.290 nan 0.000 0.533 417 S N 0.520 116.222 115.700 0.004 0.000 2.499 417 S HA 0.564 5.035 4.470 0.002 0.000 0.275 417 S C 0.475 175.061 174.600 -0.024 0.000 1.257 417 S CA 0.501 58.701 58.200 0.000 0.000 1.050 417 S CB 1.581 64.789 63.200 0.013 0.000 0.937 417 S HN 0.804 nan 8.310 nan 0.000 0.490 418 S N 3.760 119.449 115.700 -0.018 0.000 2.545 418 S HA 0.446 4.917 4.470 0.002 0.000 0.275 418 S C -0.296 174.288 174.600 -0.027 0.000 1.299 418 S CA -0.651 57.534 58.200 -0.025 0.000 1.048 418 S CB -0.025 63.164 63.200 -0.017 0.000 0.938 418 S HN 0.496 nan 8.310 nan 0.000 0.496 419 I N 3.629 124.177 120.570 -0.037 0.000 2.474 419 I HA 0.455 4.627 4.170 0.002 0.000 0.294 419 I C 0.134 176.237 176.117 -0.023 0.000 1.005 419 I CA -0.574 60.700 61.300 -0.043 0.000 1.113 419 I CB 1.728 39.686 38.000 -0.069 0.000 1.289 419 I HN 0.773 nan 8.210 nan 0.000 0.436 420 E N 6.622 126.809 120.200 -0.021 0.000 2.191 420 E HA 0.556 4.907 4.350 0.002 0.000 0.263 420 E C -1.733 174.871 176.600 0.005 0.000 0.881 420 E CA -0.545 55.856 56.400 0.003 0.000 0.757 420 E CB 1.623 31.322 29.700 -0.002 0.000 1.147 420 E HN 0.471 nan 8.360 nan 0.000 0.414 421 L N 3.347 124.609 121.223 0.065 0.000 2.325 421 L HA 0.545 4.887 4.340 0.002 0.000 0.278 421 L C 0.022 176.896 176.870 0.007 0.000 1.023 421 L CA -0.617 54.282 54.840 0.098 0.000 0.811 421 L CB 1.965 44.169 42.059 0.242 0.000 1.249 421 L HN 0.613 nan 8.230 nan 0.000 0.431 422 T N -0.050 114.416 114.554 -0.146 0.000 2.912 422 T HA 0.783 5.134 4.350 0.002 0.000 0.299 422 T C -0.584 173.799 174.700 -0.528 0.000 1.052 422 T CA -0.728 61.175 62.100 -0.328 0.000 0.996 422 T CB 1.879 70.629 68.868 -0.196 0.000 1.070 422 T HN 0.663 nan 8.240 nan 0.000 0.465 423 A N 2.321 124.735 122.820 -0.676 0.000 2.310 423 A HA 0.558 4.879 4.320 0.002 0.000 0.299 423 A C 0.146 177.483 177.584 -0.412 0.000 1.147 423 A CA -0.611 51.070 52.037 -0.594 0.000 0.818 423 A CB 0.121 18.851 19.000 -0.450 0.000 1.096 423 A HN 1.002 nan 8.150 nan 0.000 0.495 424 D N 1.880 122.007 120.400 -0.456 0.000 2.502 424 D HA 0.049 4.690 4.640 0.002 0.000 0.249 424 D C 1.482 177.667 176.300 -0.191 0.000 1.188 424 D CA 1.276 55.086 54.000 -0.317 0.000 0.890 424 D CB 0.746 41.369 40.800 -0.295 0.000 1.140 424 D HN 0.513 nan 8.370 nan 0.000 0.505 425 S N 3.455 119.060 115.700 -0.159 0.000 2.351 425 S HA -0.247 4.224 4.470 0.002 0.000 0.220 425 S C 1.888 176.440 174.600 -0.081 0.000 1.035 425 S CA 1.557 59.695 58.200 -0.103 0.000 1.031 425 S CB -0.320 62.826 63.200 -0.091 0.000 0.928 425 S HN 0.584 nan 8.310 nan 0.000 0.433 426 A N 1.568 124.338 122.820 -0.083 0.000 1.855 426 A HA 0.191 4.512 4.320 0.002 0.000 0.213 426 A C 1.027 178.576 177.584 -0.059 0.000 1.195 426 A CA 0.609 52.608 52.037 -0.062 0.000 0.610 426 A CB -0.849 18.116 19.000 -0.060 0.000 0.837 426 A HN 0.743 nan 8.150 nan 0.000 0.444 427 N N 0.831 119.485 118.700 -0.077 0.000 2.420 427 N HA 0.322 5.064 4.740 0.002 0.000 0.262 427 N C -0.569 174.905 175.510 -0.059 0.000 1.144 427 N CA 0.022 53.030 53.050 -0.069 0.000 0.952 427 N CB 0.535 38.967 38.487 -0.092 0.000 1.081 427 N HN 0.437 nan 8.380 nan 0.000 0.480 428 Q N 0.837 120.620 119.800 -0.029 0.000 2.106 428 Q HA 0.106 4.447 4.340 0.002 0.000 0.273 428 Q C -0.185 175.820 176.000 0.008 0.000 0.853 428 Q CA -0.264 55.534 55.803 -0.008 0.000 1.118 428 Q CB 0.747 29.483 28.738 -0.004 0.000 1.240 428 Q HN 0.549 nan 8.270 nan 0.000 0.445 429 D N 1.376 121.781 120.400 0.008 0.000 2.084 429 D HA -0.075 4.566 4.640 0.002 0.000 0.194 429 D C 0.330 176.651 176.300 0.036 0.000 0.990 429 D CA 1.510 55.522 54.000 0.020 0.000 0.826 429 D CB 0.543 41.354 40.800 0.018 0.000 0.971 429 D HN 0.318 nan 8.370 nan 0.000 0.453 430 Q N 0.073 119.903 119.800 0.049 0.000 2.484 430 Q HA 0.259 4.600 4.340 0.002 0.000 0.285 430 Q C -1.309 174.749 176.000 0.097 0.000 1.097 430 Q CA -0.881 54.965 55.803 0.072 0.000 0.802 430 Q CB 1.826 30.616 28.738 0.086 0.000 1.444 430 Q HN -0.077 nan 8.270 nan 0.000 0.429 431 D N 1.540 122.005 120.400 0.107 0.000 2.401 431 D HA 0.046 4.688 4.640 0.002 0.000 0.254 431 D C -0.649 175.777 176.300 0.210 0.000 1.192 431 D CA 0.181 54.267 54.000 0.142 0.000 0.885 431 D CB 0.211 41.071 40.800 0.100 0.000 1.147 431 D HN 0.255 nan 8.370 nan 0.000 0.478 432 F N 2.919 122.916 119.950 0.077 0.000 2.557 432 F HA 0.100 4.628 4.527 0.002 0.000 0.384 432 F C -0.021 175.851 175.800 0.121 0.000 1.057 432 F CA -0.189 57.849 58.000 0.064 0.000 1.169 432 F CB -0.083 38.906 39.000 -0.018 0.000 1.070 432 F HN -0.016 nan 8.300 nan 0.000 0.554 433 T N 5.180 119.644 114.554 -0.151 0.000 2.812 433 T HA 0.541 4.892 4.350 0.002 0.000 0.282 433 T C -0.300 174.156 174.700 -0.407 0.000 0.990 433 T CA -0.640 61.283 62.100 -0.295 0.000 0.960 433 T CB 1.313 70.130 68.868 -0.085 0.000 0.948 433 T HN 0.701 nan 8.240 nan 0.000 0.438 434 T N 0.406 114.632 114.554 -0.545 0.000 2.907 434 T HA 0.739 5.090 4.350 0.002 0.000 0.292 434 T C -1.479 172.917 174.700 -0.508 0.000 1.043 434 T CA -0.821 61.047 62.100 -0.388 0.000 1.003 434 T CB 1.255 69.925 68.868 -0.331 0.000 1.084 434 T HN 0.418 nan 8.240 nan 0.000 0.483 435 Y N 0.371 120.682 120.300 0.019 0.000 2.350 435 Y HA 0.632 5.183 4.550 0.002 0.000 0.338 435 Y C 0.403 176.388 175.900 0.142 0.000 0.961 435 Y CA -1.013 57.147 58.100 0.100 0.000 1.100 435 Y CB 2.087 40.674 38.460 0.210 0.000 1.179 435 Y HN 0.685 nan 8.280 nan 0.000 0.454 436 R N 2.591 123.177 120.500 0.144 0.000 2.388 436 R HA 0.819 5.160 4.340 0.002 0.000 0.314 436 R C -1.236 175.012 176.300 -0.086 0.000 0.959 436 R CA -0.644 55.478 56.100 0.037 0.000 0.851 436 R CB 0.760 31.047 30.300 -0.022 0.000 1.168 436 R HN 0.805 nan 8.270 nan 0.000 0.472 437 A N 5.065 127.596 122.820 -0.481 0.000 2.328 437 A HA 0.570 4.891 4.320 0.002 0.000 0.284 437 A C -0.758 176.549 177.584 -0.461 0.000 1.160 437 A CA -0.417 51.095 52.037 -0.874 0.000 0.818 437 A CB 0.069 17.898 19.000 -1.951 0.000 1.087 437 A HN 0.705 nan 8.150 nan 0.000 0.504 438 F N 0.689 120.316 119.950 -0.538 0.000 2.715 438 F HA 0.814 5.342 4.527 0.002 0.000 0.318 438 F C -1.139 174.606 175.800 -0.091 0.000 1.141 438 F CA -1.450 56.439 58.000 -0.185 0.000 0.950 438 F CB 1.270 40.228 39.000 -0.070 0.000 1.374 438 F HN 0.579 nan 8.300 nan 0.000 0.477 439 V N 0.485 120.568 119.914 0.282 0.000 2.932 439 V HA 0.602 4.723 4.120 0.002 0.000 0.307 439 V C -1.730 174.601 176.094 0.396 0.000 1.147 439 V CA -0.251 62.193 62.300 0.239 0.000 0.951 439 V CB 2.237 34.255 31.823 0.324 0.000 1.031 439 V HN 0.931 nan 8.190 nan 0.000 0.426 440 E N 4.219 124.618 120.200 0.332 0.000 2.272 440 E HA 0.735 5.086 4.350 0.002 0.000 0.269 440 E C -0.329 176.407 176.600 0.227 0.000 0.877 440 E CA -0.584 55.990 56.400 0.290 0.000 0.755 440 E CB 2.307 32.177 29.700 0.283 0.000 1.192 440 E HN 1.000 nan 8.360 nan 0.000 0.422 441 A N 0.000 122.930 122.820 0.183 0.000 2.254 441 A HA 0.000 4.321 4.320 0.002 0.000 0.244 441 A CA 0.000 52.089 52.037 0.086 0.000 0.836 441 A CB 0.000 19.019 19.000 0.031 0.000 0.831 441 A HN 0.000 nan 8.150 nan 0.000 0.486