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 1czi_1_E DATA FIRST_RESID -2 DATA SEQUENCE GEXVASVPLT NYLDSQYFGK IYLGTPPQEF TVLFDTGSSD FWVPSIYcKS DATA SEQUENCE NAcKNHQRFD PRKSSTFQNL GKPLSIHYGT GSMQGILGYD TVTVSNIVDI DATA SEQUENCE QQTVGLSTQE PGDVFTYAEF DGILGMAYPS LASEYSIPVF DNMMNRHLVA DATA SEQUENCE QDLFSVYMDR NGXQESMLTL GAIDPSYYTG SLHWVPVTVQ QYWQFTVDSV DATA SEQUENCE TISGVVVAcE GGcQAILDTG TSKLVGPSSD ILNIQQAIGA TQNQYGEFDI DATA SEQUENCE DcDNLSYMPT VVFEINGKMY PLTPSAYTSQ DQGFcTSGFQ SENHSXXXXQ DATA SEQUENCE KWILGDVFIR EYYSVFDRAN NLVGLAKAI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.902 174.900 0.003 0.000 0.946 -2 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 A N 1.312 124.171 122.820 0.064 0.000 2.427 2 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 2 A C -0.632 176.980 177.584 0.047 0.000 1.036 2 A CA -0.477 51.590 52.037 0.050 0.000 0.701 2 A CB 1.997 21.020 19.000 0.039 0.000 1.250 2 A HN 0.863 nan 8.150 nan 0.000 0.412 3 S N 1.020 116.747 115.700 0.046 0.000 2.438 3 S HA 0.485 4.955 4.470 -0.000 0.000 0.316 3 S C -0.452 174.156 174.600 0.013 0.000 1.084 3 S CA -0.462 57.766 58.200 0.047 0.000 1.107 3 S CB 1.226 64.473 63.200 0.079 0.000 0.981 3 S HN 0.626 nan 8.310 nan 0.000 0.466 4 V N 6.159 126.040 119.914 -0.054 0.000 2.277 4 V HA 0.288 4.408 4.120 -0.000 0.000 0.269 4 V C -2.363 173.689 176.094 -0.070 0.000 1.036 4 V CA -2.206 60.034 62.300 -0.101 0.000 0.821 4 V CB 0.711 32.322 31.823 -0.352 0.000 1.052 4 V HN 0.592 nan 8.190 nan 0.000 0.462 5 P HA 0.088 nan 4.420 nan 0.000 0.262 5 P C -0.455 176.839 177.300 -0.011 0.000 1.199 5 P CA 0.324 63.432 63.100 0.013 0.000 0.763 5 P CB 0.344 32.069 31.700 0.042 0.000 0.790 6 L N 3.534 124.738 121.223 -0.032 0.000 2.276 6 L HA 0.287 4.627 4.340 -0.000 0.000 0.286 6 L C 0.807 177.611 176.870 -0.111 0.000 1.061 6 L CA -0.335 54.482 54.840 -0.038 0.000 0.807 6 L CB 0.538 42.612 42.059 0.025 0.000 1.177 6 L HN 0.249 nan 8.230 nan 0.000 0.429 7 T N 1.945 116.296 114.554 -0.338 0.000 2.869 7 T HA 0.158 4.508 4.350 -0.000 0.000 0.295 7 T C -0.033 174.310 174.700 -0.594 0.000 0.987 7 T CA -0.413 61.374 62.100 -0.522 0.000 1.109 7 T CB 0.876 69.256 68.868 -0.814 0.000 0.932 7 T HN 0.529 nan 8.240 nan 0.000 0.518 8 N N 1.415 119.894 118.700 -0.368 0.000 2.446 8 N HA 0.269 5.008 4.740 -0.000 0.000 0.265 8 N C -1.767 173.641 175.510 -0.171 0.000 0.975 8 N CA -0.696 52.077 53.050 -0.463 0.000 0.928 8 N CB 0.604 38.852 38.487 -0.400 0.000 1.160 8 N HN 0.588 nan 8.380 nan 0.000 0.495 9 Y N 5.617 125.786 120.300 -0.217 0.000 2.342 9 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 9 Y C 0.409 176.263 175.900 -0.076 0.000 0.965 9 Y CA -0.887 57.198 58.100 -0.026 0.000 1.159 9 Y CB 0.400 38.967 38.460 0.179 0.000 1.157 9 Y HN 0.633 nan 8.280 nan 0.000 0.486 10 L N 6.059 126.985 121.223 -0.494 0.000 3.905 10 L HA -0.425 3.915 4.340 -0.000 0.000 0.437 10 L C 0.075 176.817 176.870 -0.213 0.000 1.152 10 L CA 1.064 55.657 54.840 -0.412 0.000 0.935 10 L CB -1.088 40.621 42.059 -0.582 0.000 1.841 10 L HN 0.756 nan 8.230 nan 0.000 0.998 11 D N -1.828 118.447 120.400 -0.209 0.000 3.059 11 D HA -0.235 4.405 4.640 -0.000 0.000 0.222 11 D C 1.222 177.522 176.300 -0.001 0.000 1.185 11 D CA 1.487 55.420 54.000 -0.111 0.000 0.904 11 D CB -0.788 40.018 40.800 0.010 0.000 1.122 11 D HN 0.605 nan 8.370 nan 0.000 0.410 12 S N -1.662 114.011 115.700 -0.044 0.000 2.524 12 S HA 0.140 4.609 4.470 -0.000 0.000 0.222 12 S C 0.213 174.917 174.600 0.173 0.000 1.040 12 S CA 0.099 58.355 58.200 0.094 0.000 0.915 12 S CB 0.466 63.718 63.200 0.088 0.000 0.831 12 S HN 0.298 nan 8.310 nan 0.000 0.492 13 Q N 0.384 120.256 119.800 0.121 0.000 2.323 13 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 13 Q C -1.980 174.050 176.000 0.050 0.000 1.048 13 Q CA -0.581 55.393 55.803 0.285 0.000 0.792 13 Q CB 1.845 30.933 28.738 0.584 0.000 1.280 13 Q HN 0.351 nan 8.270 nan 0.000 0.441 14 Y N 2.544 122.966 120.300 0.204 0.000 2.326 14 Y HA 0.551 5.101 4.550 -0.000 0.000 0.331 14 Y C -0.792 175.186 175.900 0.129 0.000 0.962 14 Y CA -1.021 57.117 58.100 0.062 0.000 1.167 14 Y CB 0.928 39.380 38.460 -0.014 0.000 1.148 14 Y HN 0.565 nan 8.280 nan 0.000 0.463 15 F N 0.043 120.096 119.950 0.173 0.000 2.588 15 F HA 1.021 5.548 4.527 -0.000 0.000 0.310 15 F C -0.163 175.760 175.800 0.205 0.000 1.082 15 F CA -1.484 56.592 58.000 0.127 0.000 0.929 15 F CB 1.408 40.464 39.000 0.092 0.000 1.254 15 F HN 0.528 nan 8.300 nan 0.000 0.455 16 G N 1.263 110.333 108.800 0.450 0.000 2.685 16 G HA2 0.581 4.541 3.960 -0.000 0.000 0.298 16 G HA3 0.581 4.541 3.960 -0.000 0.000 0.298 16 G C -1.893 173.211 174.900 0.340 0.000 1.277 16 G CA -1.312 44.021 45.100 0.387 0.000 0.986 16 G HN 0.731 nan 8.290 nan 0.000 0.487 17 K N -0.717 119.810 120.400 0.212 0.000 2.118 17 K HA 0.658 4.978 4.320 -0.000 0.000 0.267 17 K C -0.310 176.283 176.600 -0.010 0.000 0.991 17 K CA -0.310 56.008 56.287 0.051 0.000 0.916 17 K CB 1.269 33.766 32.500 -0.005 0.000 1.041 17 K HN 0.528 nan 8.250 nan 0.000 0.455 18 I N -1.466 118.978 120.570 -0.211 0.000 3.004 18 I HA 0.462 4.632 4.170 -0.000 0.000 0.305 18 I C -1.595 174.301 176.117 -0.368 0.000 1.312 18 I CA -1.049 60.161 61.300 -0.150 0.000 0.992 18 I CB 1.590 39.599 38.000 0.016 0.000 1.282 18 I HN 0.408 nan 8.210 nan 0.000 0.449 19 Y N 3.718 124.122 120.300 0.174 0.000 2.462 19 Y HA 0.787 5.337 4.550 -0.000 0.000 0.346 19 Y C -0.974 175.030 175.900 0.173 0.000 0.976 19 Y CA -0.956 57.258 58.100 0.191 0.000 1.044 19 Y CB 2.207 40.749 38.460 0.136 0.000 1.230 19 Y HN 0.499 nan 8.280 nan 0.000 0.455 20 L N 2.590 124.008 121.223 0.324 0.000 2.381 20 L HA 0.873 5.213 4.340 -0.000 0.000 0.274 20 L C 0.079 177.073 176.870 0.208 0.000 0.988 20 L CA 0.182 55.086 54.840 0.107 0.000 0.824 20 L CB 1.136 43.007 42.059 -0.315 0.000 1.263 20 L HN 0.839 nan 8.230 nan 0.000 0.410 21 G N 3.094 112.028 108.800 0.222 0.000 2.698 21 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.225 21 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.225 21 G C -0.760 174.290 174.900 0.251 0.000 1.345 21 G CA -0.373 44.916 45.100 0.316 0.000 0.871 21 G HN 0.907 nan 8.290 nan 0.000 0.540 22 T N 1.233 115.925 114.554 0.230 0.000 2.928 22 T HA 0.679 5.029 4.350 -0.000 0.000 0.296 22 T C -2.794 171.995 174.700 0.148 0.000 1.000 22 T CA -1.019 61.179 62.100 0.163 0.000 0.989 22 T CB 2.531 71.475 68.868 0.126 0.000 1.005 22 T HN 0.619 nan 8.240 nan 0.000 0.442 23 P HA 0.139 nan 4.420 nan 0.000 0.266 23 P C -2.499 174.897 177.300 0.161 0.000 1.193 23 P CA -1.221 61.945 63.100 0.110 0.000 0.770 23 P CB -0.732 31.018 31.700 0.082 0.000 0.836 24 P HA -0.018 nan 4.420 nan 0.000 0.261 24 P C -0.540 176.927 177.300 0.279 0.000 1.183 24 P CA 0.717 63.946 63.100 0.215 0.000 0.761 24 P CB 0.356 32.124 31.700 0.115 0.000 0.785 25 Q N 1.353 121.380 119.800 0.379 0.000 2.274 25 Q HA 0.321 4.661 4.340 -0.000 0.000 0.260 25 Q C 0.054 176.263 176.000 0.348 0.000 0.974 25 Q CA -0.716 55.300 55.803 0.354 0.000 0.876 25 Q CB 2.071 31.122 28.738 0.520 0.000 1.297 25 Q HN 0.476 nan 8.270 nan 0.000 0.446 26 E N 2.573 122.811 120.200 0.063 0.000 2.204 26 E HA 0.426 4.776 4.350 -0.000 0.000 0.276 26 E C -1.468 174.799 176.600 -0.556 0.000 0.974 26 E CA -0.385 55.934 56.400 -0.135 0.000 0.815 26 E CB 0.835 30.512 29.700 -0.037 0.000 1.119 26 E HN 0.419 nan 8.360 nan 0.000 0.393 27 F N 0.333 120.182 119.950 -0.169 0.000 2.591 27 F HA 0.216 4.743 4.527 -0.000 0.000 0.309 27 F C 0.124 175.856 175.800 -0.114 0.000 1.098 27 F CA -0.737 57.200 58.000 -0.106 0.000 0.937 27 F CB 2.243 41.188 39.000 -0.093 0.000 1.250 27 F HN 0.286 nan 8.300 nan 0.000 0.447 28 T N -0.101 114.517 114.554 0.106 0.000 2.845 28 T HA 0.780 5.130 4.350 -0.000 0.000 0.288 28 T C -0.892 173.843 174.700 0.058 0.000 0.980 28 T CA -0.700 61.478 62.100 0.130 0.000 1.071 28 T CB 1.540 70.505 68.868 0.162 0.000 0.941 28 T HN 0.418 nan 8.240 nan 0.000 0.487 29 V N 3.688 123.573 119.914 -0.047 0.000 2.686 29 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 29 V C -0.343 175.458 176.094 -0.488 0.000 1.065 29 V CA -1.155 60.940 62.300 -0.343 0.000 0.894 29 V CB 1.987 33.509 31.823 -0.501 0.000 1.004 29 V HN 1.025 nan 8.190 nan 0.000 0.424 30 L N 5.831 126.641 121.223 -0.687 0.000 2.477 30 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 30 L C -0.541 176.004 176.870 -0.543 0.000 1.157 30 L CA 0.522 55.000 54.840 -0.603 0.000 0.889 30 L CB 0.006 41.435 42.059 -1.050 0.000 1.158 30 L HN 0.517 nan 8.230 nan 0.000 0.473 31 F N 4.089 123.918 119.950 -0.202 0.000 2.487 31 F HA 0.152 4.679 4.527 -0.000 0.000 0.364 31 F C 0.472 176.149 175.800 -0.205 0.000 1.126 31 F CA -0.044 57.824 58.000 -0.220 0.000 1.135 31 F CB 0.035 38.897 39.000 -0.230 0.000 1.127 31 F HN 0.475 nan 8.300 nan 0.000 0.559 32 D N 2.198 122.550 120.400 -0.079 0.000 2.414 32 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 32 D C 0.853 177.167 176.300 0.022 0.000 1.070 32 D CA -0.499 53.485 54.000 -0.026 0.000 0.839 32 D CB 1.219 42.016 40.800 -0.005 0.000 1.079 32 D HN 0.505 nan 8.370 nan 0.000 0.521 33 T N 0.058 114.626 114.554 0.024 0.000 3.148 33 T HA 0.179 4.529 4.350 -0.000 0.000 0.253 33 T C 1.405 176.327 174.700 0.370 0.000 1.134 33 T CA 0.106 62.279 62.100 0.123 0.000 1.051 33 T CB 0.175 68.937 68.868 -0.178 0.000 0.959 33 T HN 0.318 nan 8.240 nan 0.000 0.525 34 G N 0.922 109.913 108.800 0.318 0.000 3.337 34 G HA2 0.456 4.416 3.960 -0.000 0.000 0.246 34 G HA3 0.456 4.416 3.960 -0.000 0.000 0.246 34 G C 0.213 175.385 174.900 0.453 0.000 1.131 34 G CA 0.044 45.413 45.100 0.449 0.000 0.773 34 G HN 0.734 nan 8.290 nan 0.000 0.544 35 S N -1.960 113.932 115.700 0.319 0.000 2.671 35 S HA 0.636 5.106 4.470 -0.000 0.000 0.277 35 S C 0.029 174.731 174.600 0.170 0.000 1.165 35 S CA -0.279 58.076 58.200 0.258 0.000 0.822 35 S CB 1.814 65.268 63.200 0.425 0.000 1.150 35 S HN -0.048 nan 8.310 nan 0.000 0.479 36 S N -0.162 115.614 115.700 0.128 0.000 2.733 36 S HA 0.329 4.799 4.470 -0.000 0.000 0.247 36 S C -0.930 173.746 174.600 0.127 0.000 1.043 36 S CA -0.400 57.864 58.200 0.106 0.000 1.066 36 S CB 0.003 63.244 63.200 0.067 0.000 1.045 36 S HN 0.705 nan 8.310 nan 0.000 0.586 37 D N 1.758 122.261 120.400 0.171 0.000 2.210 37 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 37 D C -1.018 175.439 176.300 0.262 0.000 1.078 37 D CA -0.244 53.884 54.000 0.214 0.000 0.875 37 D CB 1.044 41.977 40.800 0.222 0.000 1.175 37 D HN 0.151 nan 8.370 nan 0.000 0.440 38 F N 4.979 124.958 119.950 0.048 0.000 2.385 38 F HA 0.397 4.924 4.527 -0.000 0.000 0.360 38 F C -0.936 174.878 175.800 0.024 0.000 1.122 38 F CA -1.130 56.831 58.000 -0.065 0.000 1.090 38 F CB 0.426 39.371 39.000 -0.092 0.000 1.150 38 F HN 0.297 nan 8.300 nan 0.000 0.472 39 W N 7.109 128.178 121.300 -0.385 0.000 2.962 39 W HA 0.774 5.434 4.660 -0.000 0.000 0.341 39 W C -1.827 174.320 176.519 -0.620 0.000 1.155 39 W CA -1.410 55.604 57.345 -0.553 0.000 1.165 39 W CB 0.575 29.855 29.460 -0.300 0.000 1.435 39 W HN 0.539 nan 8.180 nan 0.000 0.546 40 V N -1.824 117.867 119.914 -0.371 0.000 3.040 40 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 40 V C -2.740 173.329 176.094 -0.043 0.000 1.115 40 V CA -3.213 58.825 62.300 -0.437 0.000 0.998 40 V CB 1.567 32.760 31.823 -1.050 0.000 1.042 40 V HN 0.318 nan 8.190 nan 0.000 0.433 41 P HA 0.266 nan 4.420 nan 0.000 0.267 41 P C -0.295 177.058 177.300 0.088 0.000 1.201 41 P CA 0.469 63.650 63.100 0.135 0.000 0.775 41 P CB 0.522 32.335 31.700 0.188 0.000 0.854 42 S N 0.886 116.613 115.700 0.046 0.000 2.732 42 S HA 0.452 4.922 4.470 -0.000 0.000 0.293 42 S C 0.979 175.485 174.600 -0.157 0.000 1.159 42 S CA -0.808 57.371 58.200 -0.034 0.000 0.847 42 S CB 0.539 63.695 63.200 -0.075 0.000 1.169 42 S HN 0.400 nan 8.310 nan 0.000 0.501 43 I N -1.713 118.619 120.570 -0.396 0.000 3.334 43 I HA 0.155 4.325 4.170 -0.000 0.000 0.282 43 I C 0.490 176.394 176.117 -0.356 0.000 1.313 43 I CA 0.617 61.691 61.300 -0.377 0.000 1.396 43 I CB -0.701 37.008 38.000 -0.484 0.000 1.054 43 I HN 0.549 nan 8.210 nan 0.000 0.495 44 Y N 0.647 120.913 120.300 -0.057 0.000 2.457 44 Y HA 0.326 4.876 4.550 -0.000 0.000 0.263 44 Y C 1.023 176.895 175.900 -0.047 0.000 1.164 44 Y CA -1.217 56.850 58.100 -0.055 0.000 1.274 44 Y CB -0.443 37.981 38.460 -0.060 0.000 1.097 44 Y HN 0.308 nan 8.280 nan 0.000 0.523 45 c N 1.968 120.596 118.600 0.048 0.000 2.329 45 c HA 0.472 5.042 4.570 -0.000 0.000 0.329 45 c C 0.704 174.798 174.090 0.007 0.000 1.275 45 c CA -0.517 55.824 56.329 0.021 0.000 1.726 45 c CB 0.194 42.703 42.510 -0.000 0.000 2.291 45 c HN 0.337 nan 8.230 nan 0.000 0.514 46 K N 3.455 123.857 120.400 0.004 0.000 2.501 46 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 46 K C 0.416 177.014 176.600 -0.003 0.000 1.067 46 K CA -0.067 56.220 56.287 0.001 0.000 1.060 46 K CB 0.707 33.209 32.500 0.003 0.000 0.873 46 K HN 0.632 nan 8.250 nan 0.000 0.540 47 S N 1.673 117.370 115.700 -0.006 0.000 2.562 47 S HA 0.065 4.535 4.470 -0.000 0.000 0.281 47 S C 1.210 175.809 174.600 -0.001 0.000 1.333 47 S CA -0.149 58.047 58.200 -0.006 0.000 1.052 47 S CB 0.614 63.808 63.200 -0.009 0.000 0.884 47 S HN 0.294 nan 8.310 nan 0.000 0.506 48 N N 2.198 120.891 118.700 -0.013 0.000 2.192 48 N HA -0.182 4.557 4.740 -0.000 0.000 0.188 48 N C 1.774 177.278 175.510 -0.010 0.000 1.013 48 N CA 1.155 54.190 53.050 -0.026 0.000 0.863 48 N CB -0.231 38.222 38.487 -0.057 0.000 0.990 48 N HN 0.695 nan 8.380 nan 0.000 0.430 49 A N 0.078 122.907 122.820 0.014 0.000 2.019 49 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 49 A C 2.179 179.871 177.584 0.179 0.000 1.164 49 A CA 0.903 52.999 52.037 0.099 0.000 0.644 49 A CB -0.683 18.380 19.000 0.104 0.000 0.805 49 A HN 0.482 nan 8.150 nan 0.000 0.449 50 c N -0.188 118.465 118.600 0.089 0.000 2.492 50 c HA 0.030 4.600 4.570 -0.000 0.000 0.279 50 c C 2.569 176.700 174.090 0.068 0.000 1.335 50 c CA 0.934 57.313 56.329 0.084 0.000 1.734 50 c CB -0.580 41.952 42.510 0.037 0.000 2.027 50 c HN 0.734 nan 8.230 nan 0.000 0.496 51 K N 2.089 122.506 120.400 0.029 0.000 2.296 51 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 51 K C 1.125 177.712 176.600 -0.022 0.000 1.048 51 K CA 1.528 57.816 56.287 0.002 0.000 0.966 51 K CB -0.749 31.744 32.500 -0.011 0.000 0.754 51 K HN 0.766 nan 8.250 nan 0.000 0.466 52 N N -0.025 118.653 118.700 -0.037 0.000 2.270 52 N HA -0.018 4.722 4.740 -0.000 0.000 0.198 52 N C -0.282 175.041 175.510 -0.311 0.000 1.117 52 N CA -0.329 52.635 53.050 -0.143 0.000 0.845 52 N CB 0.189 38.583 38.487 -0.155 0.000 0.980 52 N HN 0.150 nan 8.380 nan 0.000 0.486 53 H N -0.688 118.357 119.070 -0.041 0.000 2.906 53 H HA 0.315 4.871 4.556 -0.000 0.000 0.337 53 H C -1.032 174.290 175.328 -0.009 0.000 1.257 53 H CA -0.738 55.288 56.048 -0.036 0.000 1.192 53 H CB 1.223 30.974 29.762 -0.018 0.000 1.912 53 H HN -0.015 nan 8.280 nan 0.000 0.573 54 Q N 0.993 120.884 119.800 0.152 0.000 2.286 54 Q HA 0.351 4.691 4.340 -0.000 0.000 0.257 54 Q C -0.607 175.587 176.000 0.323 0.000 0.941 54 Q CA -0.159 55.670 55.803 0.043 0.000 0.912 54 Q CB 0.936 29.501 28.738 -0.288 0.000 1.192 54 Q HN 0.248 nan 8.270 nan 0.000 0.410 55 R N 2.171 122.822 120.500 0.253 0.000 2.310 55 R HA 0.257 4.597 4.340 -0.000 0.000 0.324 55 R C -0.914 175.633 176.300 0.411 0.000 0.955 55 R CA -0.658 55.616 56.100 0.289 0.000 0.830 55 R CB 0.863 31.212 30.300 0.083 0.000 1.154 55 R HN 0.488 nan 8.270 nan 0.000 0.458 56 F N 2.904 123.049 119.950 0.325 0.000 2.529 56 F HA 0.027 4.554 4.527 -0.000 0.000 0.365 56 F C 0.249 176.008 175.800 -0.069 0.000 1.102 56 F CA -0.268 57.870 58.000 0.231 0.000 1.271 56 F CB 0.586 39.488 39.000 -0.164 0.000 1.120 56 F HN 0.390 nan 8.300 nan 0.000 0.579 57 D N 8.569 128.564 120.400 -0.676 0.000 2.472 57 D HA 0.269 4.909 4.640 -0.000 0.000 0.234 57 D C -1.881 173.700 176.300 -1.198 0.000 1.088 57 D CA -2.141 51.391 54.000 -0.780 0.000 0.882 57 D CB 1.559 42.138 40.800 -0.368 0.000 1.037 57 D HN 0.244 nan 8.370 nan 0.000 0.520 58 P HA -0.125 nan 4.420 nan 0.000 0.219 58 P C 1.114 178.097 177.300 -0.528 0.000 1.146 58 P CA 0.781 63.119 63.100 -1.270 0.000 0.808 58 P CB 0.389 31.190 31.700 -1.498 0.000 0.779 59 R N 0.355 120.626 120.500 -0.382 0.000 2.120 59 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 59 R C 2.158 178.393 176.300 -0.108 0.000 1.123 59 R CA 1.148 57.149 56.100 -0.165 0.000 0.975 59 R CB -0.578 29.641 30.300 -0.134 0.000 0.866 59 R HN 0.257 nan 8.270 nan 0.000 0.446 60 K N 0.237 120.545 120.400 -0.152 0.000 2.459 60 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 60 K C 0.360 176.969 176.600 0.016 0.000 1.030 60 K CA 0.174 56.423 56.287 -0.063 0.000 1.026 60 K CB 0.423 32.877 32.500 -0.077 0.000 0.809 60 K HN -0.075 nan 8.250 nan 0.000 0.504 61 S N 0.009 115.731 115.700 0.035 0.000 2.449 61 S HA 0.150 4.620 4.470 -0.000 0.000 0.310 61 S C 0.769 175.489 174.600 0.200 0.000 1.096 61 S CA -0.833 57.475 58.200 0.181 0.000 1.095 61 S CB 1.347 64.768 63.200 0.368 0.000 1.007 61 S HN 0.230 nan 8.310 nan 0.000 0.474 62 S N 2.606 118.411 115.700 0.175 0.000 2.478 62 S HA -0.050 4.420 4.470 -0.000 0.000 0.222 62 S C 1.520 176.225 174.600 0.174 0.000 1.008 62 S CA 0.779 59.069 58.200 0.151 0.000 0.928 62 S CB -0.672 62.591 63.200 0.105 0.000 0.781 62 S HN 0.830 nan 8.310 nan 0.000 0.518 63 T N -0.585 114.089 114.554 0.201 0.000 3.148 63 T HA 0.253 4.602 4.350 -0.000 0.000 0.253 63 T C 0.125 174.960 174.700 0.226 0.000 1.134 63 T CA -0.418 61.788 62.100 0.176 0.000 1.051 63 T CB -0.784 68.182 68.868 0.163 0.000 0.959 63 T HN 0.309 nan 8.240 nan 0.000 0.525 64 F N 2.678 122.734 119.950 0.177 0.000 2.495 64 F HA 0.381 4.908 4.527 -0.000 0.000 0.365 64 F C 0.355 176.260 175.800 0.175 0.000 1.090 64 F CA -0.722 57.410 58.000 0.219 0.000 1.235 64 F CB 0.612 39.761 39.000 0.249 0.000 1.119 64 F HN 0.034 nan 8.300 nan 0.000 0.562 65 Q N 5.236 124.650 119.800 -0.644 0.000 2.325 65 Q HA 0.193 4.533 4.340 -0.000 0.000 0.270 65 Q C -1.115 174.498 176.000 -0.645 0.000 1.020 65 Q CA -1.049 54.513 55.803 -0.403 0.000 0.785 65 Q CB 1.283 29.936 28.738 -0.141 0.000 1.259 65 Q HN 0.685 nan 8.270 nan 0.000 0.452 66 N N 3.312 121.852 118.700 -0.266 0.000 2.475 66 N HA -0.011 4.729 4.740 -0.000 0.000 0.267 66 N C 0.308 175.815 175.510 -0.003 0.000 1.169 66 N CA 0.046 53.069 53.050 -0.044 0.000 0.947 66 N CB 0.812 39.409 38.487 0.184 0.000 1.061 66 N HN 0.598 nan 8.380 nan 0.000 0.466 67 L N 3.159 124.371 121.223 -0.018 0.000 2.168 67 L HA 0.262 4.602 4.340 -0.000 0.000 0.203 67 L C 1.742 178.579 176.870 -0.056 0.000 1.078 67 L CA 1.886 56.717 54.840 -0.016 0.000 0.780 67 L CB -1.474 40.509 42.059 -0.127 0.000 0.939 67 L HN 0.902 nan 8.230 nan 0.000 0.451 68 G N -0.906 107.863 108.800 -0.051 0.000 2.268 68 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.240 68 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.240 68 G C 0.563 175.382 174.900 -0.135 0.000 1.010 68 G CA 0.080 45.133 45.100 -0.079 0.000 0.618 68 G HN 0.298 nan 8.290 nan 0.000 0.516 69 K N 2.123 122.405 120.400 -0.197 0.000 2.276 69 K HA 0.429 4.749 4.320 -0.000 0.000 0.283 69 K C -2.438 174.081 176.600 -0.136 0.000 1.044 69 K CA -1.747 54.373 56.287 -0.278 0.000 0.944 69 K CB 1.557 33.697 32.500 -0.599 0.000 1.012 69 K HN 0.196 nan 8.250 nan 0.000 0.472 70 P HA 0.067 nan 4.420 nan 0.000 0.269 70 P C -0.645 176.639 177.300 -0.027 0.000 1.215 70 P CA -0.499 62.565 63.100 -0.059 0.000 0.780 70 P CB 0.469 32.139 31.700 -0.049 0.000 0.898 71 L N 2.044 123.234 121.223 -0.054 0.000 2.362 71 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 71 L C -0.740 176.054 176.870 -0.126 0.000 0.998 71 L CA -0.027 54.770 54.840 -0.071 0.000 0.820 71 L CB 1.608 43.612 42.059 -0.092 0.000 1.270 71 L HN 0.593 nan 8.230 nan 0.000 0.415 72 S N 5.188 120.817 115.700 -0.118 0.000 2.649 72 S HA 0.774 5.244 4.470 -0.000 0.000 0.274 72 S C -1.035 173.466 174.600 -0.164 0.000 1.176 72 S CA -0.706 57.397 58.200 -0.162 0.000 0.988 72 S CB 0.541 63.694 63.200 -0.078 0.000 1.071 72 S HN 0.459 nan 8.310 nan 0.000 0.478 73 I N 3.474 123.861 120.570 -0.306 0.000 2.608 73 I HA 0.489 4.658 4.170 -0.000 0.000 0.295 73 I C -0.592 175.251 176.117 -0.457 0.000 1.049 73 I CA -0.771 60.340 61.300 -0.316 0.000 1.063 73 I CB 2.109 39.883 38.000 -0.375 0.000 1.248 73 I HN 0.667 nan 8.210 nan 0.000 0.424 74 H N 5.417 124.334 119.070 -0.254 0.000 2.708 74 H HA 0.366 4.922 4.556 -0.000 0.000 0.320 74 H C -1.016 174.198 175.328 -0.189 0.000 0.991 74 H CA -0.368 55.603 56.048 -0.128 0.000 1.243 74 H CB 1.374 31.109 29.762 -0.045 0.000 1.446 74 H HN 0.437 nan 8.280 nan 0.000 0.502 75 Y N 0.433 120.870 120.300 0.227 0.000 2.421 75 Y HA 0.182 4.732 4.550 -0.000 0.000 0.366 75 Y C 1.972 177.976 175.900 0.174 0.000 1.360 75 Y CA -0.119 58.108 58.100 0.212 0.000 1.663 75 Y CB 0.370 38.964 38.460 0.223 0.000 1.677 75 Y HN 0.685 nan 8.280 nan 0.000 0.584 76 G N -1.151 107.847 108.800 0.330 0.000 2.712 76 G HA2 0.056 4.016 3.960 -0.000 0.000 0.212 76 G HA3 0.056 4.016 3.960 -0.000 0.000 0.212 76 G C -0.072 174.930 174.900 0.170 0.000 1.142 76 G CA 0.524 45.746 45.100 0.204 0.000 0.789 76 G HN 0.411 nan 8.290 nan 0.000 0.535 77 T N 0.056 114.727 114.554 0.196 0.000 3.160 77 T HA 0.576 4.926 4.350 -0.000 0.000 0.344 77 T C -0.105 174.620 174.700 0.042 0.000 0.981 77 T CA 0.446 62.597 62.100 0.086 0.000 1.170 77 T CB 0.600 69.489 68.868 0.034 0.000 1.016 77 T HN 0.991 nan 8.240 nan 0.000 0.492 78 G N 1.515 110.369 108.800 0.089 0.000 2.355 78 G HA2 0.370 4.330 3.960 -0.000 0.000 0.619 78 G HA3 0.370 4.330 3.960 -0.000 0.000 0.619 78 G C -1.221 173.902 174.900 0.372 0.000 1.337 78 G CA -0.250 44.866 45.100 0.027 0.000 0.993 78 G HN 0.792 nan 8.290 nan 0.000 0.599 79 S N -0.978 115.027 115.700 0.507 0.000 2.543 79 S HA 0.777 5.247 4.470 -0.000 0.000 0.273 79 S C -0.724 173.944 174.600 0.113 0.000 1.152 79 S CA 0.443 58.752 58.200 0.182 0.000 0.910 79 S CB 1.249 64.436 63.200 -0.022 0.000 1.105 79 S HN 2.173 nan 8.310 nan 0.000 0.465 80 M N 2.881 122.329 119.600 -0.253 0.000 2.433 80 M HA 0.724 5.204 4.480 -0.000 0.000 0.290 80 M C -1.284 174.710 176.300 -0.510 0.000 1.173 80 M CA -0.335 54.614 55.300 -0.584 0.000 0.905 80 M CB 1.569 33.327 32.600 -1.404 0.000 1.692 80 M HN 0.480 nan 8.290 nan 0.000 0.462 81 Q N 0.821 120.371 119.800 -0.416 0.000 2.342 81 Q HA 0.925 5.265 4.340 -0.000 0.000 0.267 81 Q C -0.759 175.066 176.000 -0.292 0.000 1.038 81 Q CA -0.107 55.518 55.803 -0.297 0.000 0.832 81 Q CB 2.458 31.084 28.738 -0.187 0.000 1.323 81 Q HN 1.163 nan 8.270 nan 0.000 0.448 82 G N 1.285 109.952 108.800 -0.221 0.000 2.687 82 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 82 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 82 G C -1.803 173.044 174.900 -0.088 0.000 1.420 82 G CA -0.453 44.553 45.100 -0.155 0.000 0.796 82 G HN 0.412 nan 8.290 nan 0.000 0.485 83 I N 0.120 120.669 120.570 -0.036 0.000 2.530 83 I HA 0.527 4.696 4.170 -0.000 0.000 0.297 83 I C 0.021 176.148 176.117 0.017 0.000 1.011 83 I CA -1.351 59.939 61.300 -0.017 0.000 1.107 83 I CB 1.658 39.667 38.000 0.014 0.000 1.285 83 I HN 0.320 nan 8.210 nan 0.000 0.436 84 L N 4.114 125.330 121.223 -0.011 0.000 2.343 84 L HA 0.839 5.179 4.340 -0.000 0.000 0.275 84 L C 0.354 177.214 176.870 -0.016 0.000 1.056 84 L CA -0.155 54.666 54.840 -0.033 0.000 0.804 84 L CB 1.660 43.668 42.059 -0.083 0.000 1.203 84 L HN 0.788 nan 8.230 nan 0.000 0.440 85 G N 1.058 109.820 108.800 -0.064 0.000 2.687 85 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 85 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 85 G C -2.286 172.387 174.900 -0.379 0.000 1.420 85 G CA -0.339 44.657 45.100 -0.173 0.000 0.796 85 G HN 0.286 nan 8.290 nan 0.000 0.485 86 Y N -0.372 119.706 120.300 -0.369 0.000 2.485 86 Y HA 0.736 5.286 4.550 -0.000 0.000 0.345 86 Y C 0.005 175.795 175.900 -0.184 0.000 0.998 86 Y CA -0.373 57.613 58.100 -0.190 0.000 1.059 86 Y CB 2.935 41.290 38.460 -0.175 0.000 1.234 86 Y HN 0.609 nan 8.280 nan 0.000 0.461 87 D N -1.087 119.438 120.400 0.209 0.000 2.827 87 D HA 0.161 4.801 4.640 -0.000 0.000 0.336 87 D C -1.534 174.883 176.300 0.195 0.000 1.374 87 D CA -0.489 53.652 54.000 0.234 0.000 0.794 87 D CB 1.880 42.901 40.800 0.369 0.000 1.364 87 D HN 0.396 nan 8.370 nan 0.000 0.464 88 T N 0.585 115.248 114.554 0.181 0.000 2.744 88 T HA 0.447 4.797 4.350 -0.000 0.000 0.291 88 T C -0.311 174.475 174.700 0.144 0.000 0.957 88 T CA -0.331 61.855 62.100 0.144 0.000 1.002 88 T CB 1.007 69.952 68.868 0.128 0.000 0.919 88 T HN 0.161 nan 8.240 nan 0.000 0.468 89 V N 4.920 124.904 119.914 0.117 0.000 2.370 89 V HA 0.434 4.553 4.120 -0.000 0.000 0.279 89 V C -0.053 176.094 176.094 0.088 0.000 1.029 89 V CA -0.314 62.044 62.300 0.095 0.000 0.870 89 V CB 1.459 33.271 31.823 -0.018 0.000 0.984 89 V HN 0.973 nan 8.190 nan 0.000 0.451 90 T N 6.610 121.260 114.554 0.159 0.000 2.781 90 T HA 0.319 4.669 4.350 -0.000 0.000 0.305 90 T C -0.101 174.712 174.700 0.190 0.000 1.001 90 T CA -0.215 61.985 62.100 0.167 0.000 0.950 90 T CB 0.857 69.846 68.868 0.200 0.000 0.955 90 T HN 0.448 nan 8.240 nan 0.000 0.471 91 V N 3.974 123.953 119.914 0.108 0.000 2.221 91 V HA 0.395 4.515 4.120 -0.000 0.000 0.258 91 V C 1.060 177.216 176.094 0.104 0.000 1.179 91 V CA 0.184 62.550 62.300 0.111 0.000 1.022 91 V CB -0.904 30.956 31.823 0.062 0.000 1.228 91 V HN 1.155 nan 8.190 nan 0.000 0.487 92 S N 4.683 120.476 115.700 0.155 0.000 4.158 92 S HA -0.271 4.199 4.470 -0.000 0.000 0.622 92 S C 1.056 175.714 174.600 0.097 0.000 1.867 92 S CA 1.686 59.959 58.200 0.122 0.000 4.249 92 S CB -1.374 61.867 63.200 0.068 0.000 0.202 92 S HN 1.180 nan 8.310 nan 0.000 0.456 93 N N 1.135 119.875 118.700 0.066 0.000 2.170 93 N HA 0.428 5.168 4.740 -0.000 0.000 0.222 93 N C -0.158 175.376 175.510 0.040 0.000 1.218 93 N CA 0.071 53.151 53.050 0.049 0.000 0.889 93 N CB 0.343 38.855 38.487 0.042 0.000 1.083 93 N HN 0.607 nan 8.380 nan 0.000 0.520 94 I N 2.020 122.616 120.570 0.042 0.000 2.307 94 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 94 I C -0.414 175.724 176.117 0.034 0.000 1.054 94 I CA -1.130 60.186 61.300 0.028 0.000 1.218 94 I CB 1.528 39.537 38.000 0.016 0.000 1.398 94 I HN -0.084 nan 8.210 nan 0.000 0.475 95 V N 5.033 124.968 119.914 0.034 0.000 2.439 95 V HA 0.030 4.149 4.120 -0.000 0.000 0.271 95 V C 0.194 176.305 176.094 0.029 0.000 1.040 95 V CA -0.145 62.180 62.300 0.042 0.000 1.002 95 V CB 0.939 32.787 31.823 0.041 0.000 1.000 95 V HN 0.679 nan 8.190 nan 0.000 0.477 96 D N 5.303 125.720 120.400 0.029 0.000 2.505 96 D HA 0.313 4.953 4.640 -0.000 0.000 0.242 96 D C 0.001 176.327 176.300 0.044 0.000 1.136 96 D CA -0.479 53.530 54.000 0.015 0.000 0.954 96 D CB 0.305 41.094 40.800 -0.018 0.000 1.002 96 D HN 0.359 nan 8.370 nan 0.000 0.512 97 I N 2.141 122.740 120.570 0.047 0.000 2.872 97 I HA -0.062 4.108 4.170 -0.000 0.000 0.291 97 I C 1.199 177.361 176.117 0.075 0.000 1.216 97 I CA 0.910 62.245 61.300 0.058 0.000 1.424 97 I CB 0.329 38.352 38.000 0.039 0.000 1.351 97 I HN 0.493 nan 8.210 nan 0.000 0.592 98 Q N 2.224 122.080 119.800 0.092 0.000 2.443 98 Q HA -0.272 4.068 4.340 -0.000 0.000 0.337 98 Q C -0.537 175.632 176.000 0.282 0.000 1.401 98 Q CA 0.406 56.283 55.803 0.124 0.000 0.943 98 Q CB -0.696 28.023 28.738 -0.033 0.000 1.177 98 Q HN 0.538 nan 8.270 nan 0.000 0.394 99 Q N 0.371 120.331 119.800 0.266 0.000 2.290 99 Q HA 0.309 4.649 4.340 -0.000 0.000 0.259 99 Q C -0.423 175.697 176.000 0.200 0.000 0.941 99 Q CA -0.129 55.812 55.803 0.229 0.000 0.912 99 Q CB 1.280 30.110 28.738 0.154 0.000 1.244 99 Q HN 0.279 nan 8.270 nan 0.000 0.441 100 T N 1.307 115.900 114.554 0.064 0.000 2.793 100 T HA 0.336 4.686 4.350 -0.000 0.000 0.289 100 T C -0.186 174.540 174.700 0.042 0.000 0.956 100 T CA -0.470 61.521 62.100 -0.181 0.000 1.177 100 T CB 0.351 69.080 68.868 -0.231 0.000 0.897 100 T HN 0.484 nan 8.240 nan 0.000 0.533 101 V N 3.451 123.340 119.914 -0.042 0.000 2.709 101 V HA 0.813 4.933 4.120 -0.000 0.000 0.308 101 V C 0.321 176.314 176.094 -0.168 0.000 1.062 101 V CA -0.339 61.855 62.300 -0.177 0.000 0.901 101 V CB 1.863 33.452 31.823 -0.391 0.000 1.003 101 V HN 1.259 nan 8.190 nan 0.000 0.425 102 G N 5.999 114.694 108.800 -0.175 0.000 2.390 102 G HA2 0.544 4.504 3.960 -0.000 0.000 0.270 102 G HA3 0.544 4.504 3.960 -0.000 0.000 0.270 102 G C -0.733 174.143 174.900 -0.041 0.000 1.211 102 G CA -0.610 44.465 45.100 -0.043 0.000 0.842 102 G HN 0.794 nan 8.290 nan 0.000 0.519 103 L N 2.851 124.093 121.223 0.031 0.000 2.276 103 L HA 0.266 4.606 4.340 -0.000 0.000 0.286 103 L C 0.960 177.846 176.870 0.027 0.000 1.024 103 L CA -0.713 54.172 54.840 0.075 0.000 0.826 103 L CB 1.346 43.529 42.059 0.206 0.000 1.211 103 L HN 0.691 nan 8.230 nan 0.000 0.422 104 S N 1.255 116.946 115.700 -0.015 0.000 2.560 104 S HA 0.119 4.589 4.470 -0.000 0.000 0.284 104 S C 0.606 175.177 174.600 -0.048 0.000 1.327 104 S CA -0.263 57.850 58.200 -0.145 0.000 1.055 104 S CB 1.591 64.664 63.200 -0.212 0.000 0.868 104 S HN 0.635 nan 8.310 nan 0.000 0.506 105 T N 1.444 115.942 114.554 -0.092 0.000 3.019 105 T HA 0.270 4.620 4.350 -0.000 0.000 0.247 105 T C -0.281 174.384 174.700 -0.058 0.000 0.992 105 T CA 0.296 62.377 62.100 -0.031 0.000 1.036 105 T CB 0.050 68.887 68.868 -0.052 0.000 1.063 105 T HN 0.679 nan 8.240 nan 0.000 0.476 106 Q N 1.019 120.747 119.800 -0.120 0.000 2.295 106 Q HA 0.333 4.673 4.340 -0.000 0.000 0.268 106 Q C -1.645 174.260 176.000 -0.158 0.000 1.010 106 Q CA -0.165 55.577 55.803 -0.103 0.000 0.856 106 Q CB 2.213 30.907 28.738 -0.072 0.000 1.349 106 Q HN 0.354 nan 8.270 nan 0.000 0.412 107 E N 2.735 122.868 120.200 -0.111 0.000 2.916 107 E HA 0.289 4.639 4.350 -0.000 0.000 0.217 107 E C -2.298 174.329 176.600 0.045 0.000 1.100 107 E CA -1.596 54.757 56.400 -0.079 0.000 0.891 107 E CB 1.117 30.756 29.700 -0.103 0.000 1.311 107 E HN 0.239 nan 8.360 nan 0.000 0.421 108 P HA 0.195 nan 4.420 nan 0.000 0.272 108 P C 0.584 177.920 177.300 0.060 0.000 1.230 108 P CA 0.302 63.420 63.100 0.029 0.000 0.788 108 P CB 0.880 32.587 31.700 0.013 0.000 0.949 109 G N 1.492 110.313 108.800 0.036 0.000 2.728 109 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.294 109 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.294 109 G C -0.522 174.381 174.900 0.005 0.000 1.342 109 G CA -0.077 45.040 45.100 0.028 0.000 0.866 109 G HN 0.449 nan 8.290 nan 0.000 0.534 110 D N -0.901 119.488 120.400 -0.018 0.000 2.479 110 D HA 0.362 5.002 4.640 -0.000 0.000 0.218 110 D C 2.204 178.459 176.300 -0.075 0.000 1.177 110 D CA 0.455 54.413 54.000 -0.069 0.000 0.830 110 D CB 0.890 41.687 40.800 -0.005 0.000 1.014 110 D HN 0.380 nan 8.370 nan 0.000 0.503 111 V N 0.160 119.995 119.914 -0.131 0.000 2.307 111 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 111 V C 1.602 177.479 176.094 -0.362 0.000 1.045 111 V CA 1.524 63.654 62.300 -0.283 0.000 1.024 111 V CB -0.503 31.017 31.823 -0.506 0.000 0.651 111 V HN 0.221 nan 8.190 nan 0.000 0.449 112 F N 0.395 120.323 119.950 -0.036 0.000 2.512 112 F HA -0.016 4.511 4.527 -0.000 0.000 0.296 112 F C 2.530 178.215 175.800 -0.191 0.000 1.110 112 F CA 1.097 59.010 58.000 -0.146 0.000 1.446 112 F CB -1.458 37.515 39.000 -0.045 0.000 1.092 112 F HN 0.017 nan 8.300 nan 0.000 0.554 113 T N -0.847 113.704 114.554 -0.006 0.000 2.699 113 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 113 T C 1.115 175.709 174.700 -0.178 0.000 1.036 113 T CA 1.736 63.742 62.100 -0.156 0.000 1.147 113 T CB -0.429 68.153 68.868 -0.476 0.000 0.862 113 T HN 0.225 nan 8.240 nan 0.000 0.446 114 Y N 0.458 120.778 120.300 0.033 0.000 2.507 114 Y HA 0.640 5.190 4.550 -0.000 0.000 0.254 114 Y C 1.061 176.909 175.900 -0.087 0.000 1.171 114 Y CA -1.603 56.485 58.100 -0.019 0.000 1.238 114 Y CB -0.499 37.956 38.460 -0.009 0.000 1.148 114 Y HN 0.117 nan 8.280 nan 0.000 0.525 115 A N 0.280 123.068 122.820 -0.054 0.000 2.445 115 A HA 0.124 4.444 4.320 -0.000 0.000 0.242 115 A C 1.325 178.669 177.584 -0.400 0.000 1.075 115 A CA -0.107 51.679 52.037 -0.418 0.000 0.777 115 A CB 0.418 18.821 19.000 -0.994 0.000 1.013 115 A HN 0.275 nan 8.150 nan 0.000 0.493 116 E N 0.255 120.107 120.200 -0.580 0.000 2.274 116 E HA 0.082 4.431 4.350 -0.000 0.000 0.194 116 E C 0.044 176.196 176.600 -0.748 0.000 0.996 116 E CA 0.895 56.943 56.400 -0.587 0.000 0.840 116 E CB -0.175 29.227 29.700 -0.496 0.000 0.772 116 E HN 0.645 nan 8.360 nan 0.000 0.491 117 F N -2.309 117.309 119.950 -0.553 0.000 2.594 117 F HA 0.527 5.054 4.527 -0.000 0.000 0.335 117 F C 0.985 176.579 175.800 -0.344 0.000 1.058 117 F CA -1.149 56.511 58.000 -0.568 0.000 0.981 117 F CB 0.656 39.332 39.000 -0.541 0.000 1.289 117 F HN -0.356 nan 8.300 nan 0.000 0.490 118 D N 0.030 120.443 120.400 0.021 0.000 2.290 118 D HA 0.239 4.879 4.640 -0.000 0.000 0.224 118 D C 0.755 176.944 176.300 -0.184 0.000 0.967 118 D CA 1.190 55.160 54.000 -0.050 0.000 0.893 118 D CB 0.182 41.125 40.800 0.239 0.000 1.037 118 D HN 0.727 nan 8.370 nan 0.000 0.477 119 G N -0.335 108.301 108.800 -0.274 0.000 2.949 119 G HA2 0.614 4.574 3.960 -0.000 0.000 0.285 119 G HA3 0.614 4.574 3.960 -0.000 0.000 0.285 119 G C -1.350 173.018 174.900 -0.886 0.000 1.395 119 G CA -0.509 44.035 45.100 -0.927 0.000 0.901 119 G HN -0.021 nan 8.290 nan 0.000 0.519 120 I N -0.347 119.426 120.570 -1.329 0.000 2.646 120 I HA 0.487 4.657 4.170 -0.000 0.000 0.299 120 I C -0.714 175.091 176.117 -0.521 0.000 1.036 120 I CA -0.659 60.149 61.300 -0.820 0.000 1.074 120 I CB 2.481 40.125 38.000 -0.592 0.000 1.258 120 I HN 0.304 nan 8.210 nan 0.000 0.430 121 L N 5.289 126.279 121.223 -0.388 0.000 2.366 121 L HA 0.641 4.981 4.340 -0.000 0.000 0.266 121 L C 0.225 177.013 176.870 -0.136 0.000 1.010 121 L CA -0.338 54.367 54.840 -0.225 0.000 0.879 121 L CB 0.632 42.377 42.059 -0.523 0.000 1.228 121 L HN 0.735 nan 8.230 nan 0.000 0.439 122 G N 3.854 112.656 108.800 0.003 0.000 2.491 122 G HA2 0.290 4.250 3.960 -0.000 0.000 0.242 122 G HA3 0.290 4.250 3.960 -0.000 0.000 0.242 122 G C 0.263 175.164 174.900 0.003 0.000 1.266 122 G CA -0.347 44.784 45.100 0.052 0.000 0.844 122 G HN 0.700 nan 8.290 nan 0.000 0.571 123 M N 1.148 120.757 119.600 0.016 0.000 2.314 123 M HA 0.232 4.712 4.480 -0.000 0.000 0.383 123 M C 1.101 177.599 176.300 0.330 0.000 0.984 123 M CA -0.347 54.924 55.300 -0.048 0.000 0.982 123 M CB 0.733 33.063 32.600 -0.450 0.000 1.745 123 M HN 0.597 nan 8.290 nan 0.000 0.600 124 A N 0.335 123.312 122.820 0.261 0.000 2.267 124 A HA 0.442 4.762 4.320 -0.000 0.000 0.276 124 A C -0.521 177.040 177.584 -0.037 0.000 1.336 124 A CA 0.044 52.181 52.037 0.166 0.000 0.815 124 A CB -0.011 19.058 19.000 0.115 0.000 1.256 124 A HN 0.307 nan 8.150 nan 0.000 0.512 125 Y N -0.185 120.010 120.300 -0.176 0.000 2.299 125 Y HA 0.237 4.787 4.550 -0.000 0.000 0.335 125 Y C -1.090 174.779 175.900 -0.053 0.000 1.287 125 Y CA -1.083 56.936 58.100 -0.134 0.000 1.424 125 Y CB 0.169 38.491 38.460 -0.229 0.000 1.326 125 Y HN 0.433 nan 8.280 nan 0.000 0.567 126 P HA -0.229 nan 4.420 nan 0.000 0.216 126 P C 1.453 178.776 177.300 0.039 0.000 1.150 126 P CA 2.354 65.506 63.100 0.086 0.000 0.843 126 P CB -0.157 31.598 31.700 0.091 0.000 0.787 127 S N -1.476 114.242 115.700 0.030 0.000 2.488 127 S HA -0.138 4.332 4.470 -0.000 0.000 0.246 127 S C 1.687 176.246 174.600 -0.067 0.000 0.992 127 S CA 1.009 59.188 58.200 -0.034 0.000 0.963 127 S CB -1.195 61.963 63.200 -0.070 0.000 0.754 127 S HN 0.011 nan 8.310 nan 0.000 0.519 128 L N 0.633 121.819 121.223 -0.062 0.000 2.556 128 L HA 0.539 4.879 4.340 -0.000 0.000 0.226 128 L C 1.278 178.116 176.870 -0.054 0.000 1.089 128 L CA 0.470 55.243 54.840 -0.112 0.000 0.864 128 L CB -0.364 41.597 42.059 -0.163 0.000 1.067 128 L HN 0.407 nan 8.230 nan 0.000 0.477 129 A N -0.740 122.071 122.820 -0.015 0.000 2.407 129 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 129 A C 0.741 178.318 177.584 -0.013 0.000 1.082 129 A CA -0.099 51.944 52.037 0.010 0.000 0.785 129 A CB 0.069 19.090 19.000 0.034 0.000 1.020 129 A HN 0.204 nan 8.150 nan 0.000 0.489 130 S N 1.093 116.793 115.700 0.000 0.000 2.576 130 S HA 0.082 4.552 4.470 -0.000 0.000 0.272 130 S C 0.458 175.038 174.600 -0.034 0.000 1.352 130 S CA -0.406 57.788 58.200 -0.010 0.000 1.021 130 S CB 0.214 63.423 63.200 0.014 0.000 0.887 130 S HN 0.724 nan 8.310 nan 0.000 0.542 131 E N 0.701 120.849 120.200 -0.086 0.000 2.502 131 E HA -0.046 4.303 4.350 -0.000 0.000 0.261 131 E C -0.095 176.424 176.600 -0.136 0.000 0.974 131 E CA 0.688 56.916 56.400 -0.287 0.000 0.936 131 E CB -0.008 29.399 29.700 -0.488 0.000 0.926 131 E HN 0.710 nan 8.360 nan 0.000 0.459 132 Y N -1.332 118.965 120.300 -0.005 0.000 4.779 132 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 132 Y C 0.751 176.634 175.900 -0.029 0.000 0.973 132 Y CA 1.018 59.111 58.100 -0.011 0.000 1.792 132 Y CB -1.678 36.768 38.460 -0.023 0.000 1.120 132 Y HN 0.357 nan 8.280 nan 0.000 0.450 133 S N 0.245 115.989 115.700 0.074 0.000 2.525 133 S HA 0.782 5.252 4.470 -0.000 0.000 0.290 133 S C -0.452 174.178 174.600 0.049 0.000 1.152 133 S CA -0.509 57.719 58.200 0.047 0.000 1.072 133 S CB 0.754 63.985 63.200 0.053 0.000 1.027 133 S HN 0.210 nan 8.310 nan 0.000 0.500 134 I N 5.756 126.362 120.570 0.061 0.000 2.389 134 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 134 I C -2.223 173.947 176.117 0.088 0.000 0.999 134 I CA -2.412 58.934 61.300 0.076 0.000 1.129 134 I CB 2.233 40.290 38.000 0.095 0.000 1.288 134 I HN 0.480 nan 8.210 nan 0.000 0.444 135 P HA 0.037 nan 4.420 nan 0.000 0.269 135 P C 1.069 178.420 177.300 0.086 0.000 1.209 135 P CA -0.113 63.045 63.100 0.098 0.000 0.776 135 P CB 0.896 32.659 31.700 0.105 0.000 0.876 136 V N 2.091 122.035 119.914 0.050 0.000 2.332 136 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 136 V C 1.974 178.089 176.094 0.035 0.000 1.055 136 V CA 1.907 64.196 62.300 -0.019 0.000 1.038 136 V CB -1.164 30.546 31.823 -0.188 0.000 0.651 136 V HN 0.511 nan 8.190 nan 0.000 0.450 137 F N 1.306 121.214 119.950 -0.070 0.000 2.186 137 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 137 F C 2.018 177.837 175.800 0.031 0.000 1.090 137 F CA 1.767 59.749 58.000 -0.029 0.000 1.307 137 F CB -0.340 38.648 39.000 -0.019 0.000 1.019 137 F HN 0.258 nan 8.300 nan 0.000 0.489 138 D N -0.310 120.159 120.400 0.116 0.000 2.123 138 D HA -0.233 4.406 4.640 -0.000 0.000 0.196 138 D C 2.087 178.387 176.300 -0.001 0.000 0.992 138 D CA 1.385 55.421 54.000 0.060 0.000 0.833 138 D CB -0.639 40.222 40.800 0.102 0.000 0.954 138 D HN 0.354 nan 8.370 nan 0.000 0.455 139 N N -0.342 118.361 118.700 0.006 0.000 2.188 139 N HA -0.103 4.636 4.740 -0.000 0.000 0.184 139 N C 1.760 177.238 175.510 -0.053 0.000 1.018 139 N CA 0.593 53.645 53.050 0.003 0.000 0.858 139 N CB -0.012 38.495 38.487 0.033 0.000 0.989 139 N HN 0.155 nan 8.380 nan 0.000 0.426 140 M N 0.270 119.791 119.600 -0.131 0.000 2.086 140 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 140 M C 2.258 178.408 176.300 -0.249 0.000 1.067 140 M CA 1.555 56.726 55.300 -0.215 0.000 1.116 140 M CB -0.104 32.291 32.600 -0.342 0.000 1.348 140 M HN 0.198 nan 8.290 nan 0.000 0.407 141 M N -0.454 118.966 119.600 -0.300 0.000 2.086 141 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 141 M C 1.614 177.890 176.300 -0.040 0.000 1.067 141 M CA 1.843 57.027 55.300 -0.193 0.000 1.116 141 M CB -1.009 31.503 32.600 -0.147 0.000 1.348 141 M HN 0.371 nan 8.290 nan 0.000 0.407 142 N N 0.119 118.809 118.700 -0.017 0.000 2.223 142 N HA -0.137 4.602 4.740 -0.000 0.000 0.185 142 N C 1.437 176.969 175.510 0.037 0.000 1.016 142 N CA 0.872 53.937 53.050 0.024 0.000 0.863 142 N CB -0.097 38.406 38.487 0.026 0.000 0.983 142 N HN 0.337 nan 8.380 nan 0.000 0.429 143 R N -0.074 120.438 120.500 0.020 0.000 2.317 143 R HA 0.048 4.388 4.340 -0.000 0.000 0.208 143 R C -0.330 176.021 176.300 0.085 0.000 0.914 143 R CA -0.054 56.068 56.100 0.037 0.000 1.060 143 R CB -0.116 30.192 30.300 0.012 0.000 1.015 143 R HN 0.306 nan 8.270 nan 0.000 0.498 144 H N 0.188 119.232 119.070 -0.043 0.000 2.592 144 H HA -0.164 4.392 4.556 -0.000 0.000 0.323 144 H C -0.087 175.218 175.328 -0.039 0.000 1.117 144 H CA 0.291 56.314 56.048 -0.041 0.000 1.120 144 H CB -1.132 28.618 29.762 -0.020 0.000 1.561 144 H HN 0.227 nan 8.280 nan 0.000 0.409 145 L N 1.009 122.103 121.223 -0.215 0.000 2.664 145 L HA 0.198 4.537 4.340 -0.000 0.000 0.233 145 L C 0.497 177.243 176.870 -0.207 0.000 1.113 145 L CA 0.405 55.156 54.840 -0.148 0.000 0.896 145 L CB 0.641 42.649 42.059 -0.085 0.000 1.163 145 L HN 0.310 nan 8.230 nan 0.000 0.497 146 V N -3.333 116.380 119.914 -0.335 0.000 2.532 146 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 146 V C 1.184 177.110 176.094 -0.279 0.000 1.041 146 V CA -0.322 61.834 62.300 -0.239 0.000 0.926 146 V CB 1.361 33.051 31.823 -0.221 0.000 0.992 146 V HN 0.077 nan 8.190 nan 0.000 0.457 147 A N 3.545 126.301 122.820 -0.108 0.000 1.873 147 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 147 A C 1.110 178.681 177.584 -0.022 0.000 1.193 147 A CA 1.755 53.765 52.037 -0.045 0.000 0.629 147 A CB -0.559 18.457 19.000 0.026 0.000 0.826 147 A HN 1.012 nan 8.150 nan 0.000 0.447 148 Q N -0.874 118.940 119.800 0.024 0.000 2.423 148 Q HA 0.432 4.772 4.340 -0.000 0.000 0.278 148 Q C -1.785 174.293 176.000 0.129 0.000 1.097 148 Q CA -0.906 54.939 55.803 0.071 0.000 0.809 148 Q CB 1.365 30.158 28.738 0.093 0.000 1.391 148 Q HN 0.204 nan 8.270 nan 0.000 0.428 149 D N 2.012 122.506 120.400 0.156 0.000 2.801 149 D HA 0.223 4.863 4.640 -0.000 0.000 0.232 149 D C -0.719 175.871 176.300 0.483 0.000 1.128 149 D CA 0.474 54.648 54.000 0.289 0.000 1.003 149 D CB -0.036 40.893 40.800 0.216 0.000 1.110 149 D HN 0.280 nan 8.370 nan 0.000 0.477 150 L N 1.169 122.706 121.223 0.524 0.000 2.445 150 L HA 0.495 4.835 4.340 -0.000 0.000 0.262 150 L C -1.176 175.871 176.870 0.296 0.000 0.974 150 L CA -1.213 53.782 54.840 0.259 0.000 0.822 150 L CB 2.010 44.177 42.059 0.180 0.000 1.339 150 L HN -0.019 nan 8.230 nan 0.000 0.409 151 F N 0.751 120.630 119.950 -0.118 0.000 2.569 151 F HA 0.834 5.361 4.527 -0.000 0.000 0.312 151 F C -0.591 175.152 175.800 -0.096 0.000 1.109 151 F CA -0.808 57.072 58.000 -0.200 0.000 0.919 151 F CB 1.793 40.455 39.000 -0.565 0.000 1.211 151 F HN 0.301 nan 8.300 nan 0.000 0.446 152 S N 1.891 117.656 115.700 0.108 0.000 2.542 152 S HA 0.894 5.364 4.470 -0.000 0.000 0.293 152 S C -1.398 173.174 174.600 -0.048 0.000 1.089 152 S CA -0.777 57.385 58.200 -0.063 0.000 0.961 152 S CB 1.714 64.858 63.200 -0.092 0.000 1.062 152 S HN 0.769 nan 8.310 nan 0.000 0.483 153 V N 3.132 122.932 119.914 -0.189 0.000 2.540 153 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 153 V C -1.251 174.764 176.094 -0.133 0.000 1.035 153 V CA -0.701 61.529 62.300 -0.117 0.000 0.873 153 V CB 1.178 32.989 31.823 -0.020 0.000 0.992 153 V HN 0.941 nan 8.190 nan 0.000 0.428 154 Y N 4.899 125.121 120.300 -0.130 0.000 2.462 154 Y HA 0.825 5.375 4.550 -0.000 0.000 0.346 154 Y C -0.764 175.030 175.900 -0.177 0.000 0.976 154 Y CA -1.934 56.144 58.100 -0.037 0.000 1.044 154 Y CB 2.275 40.575 38.460 -0.266 0.000 1.230 154 Y HN 0.634 nan 8.280 nan 0.000 0.455 155 M N 6.465 125.360 119.600 -1.174 0.000 2.122 155 M HA 0.337 4.817 4.480 -0.000 0.000 0.269 155 M C -2.116 173.774 176.300 -0.683 0.000 0.954 155 M CA -0.366 54.366 55.300 -0.946 0.000 0.998 155 M CB 1.656 33.777 32.600 -0.798 0.000 1.755 155 M HN 0.850 nan 8.290 nan 0.000 0.459 156 D N 2.089 122.223 120.400 -0.444 0.000 3.088 156 D HA 0.203 4.843 4.640 -0.000 0.000 0.275 156 D C -0.944 175.354 176.300 -0.005 0.000 1.045 156 D CA -0.984 52.988 54.000 -0.047 0.000 0.729 156 D CB 0.713 41.508 40.800 -0.008 0.000 1.808 156 D HN 0.666 nan 8.370 nan 0.000 0.467 157 R N 0.531 121.040 120.500 0.015 0.000 3.185 157 R HA -0.262 4.078 4.340 -0.000 0.000 0.638 157 R C -0.663 175.648 176.300 0.019 0.000 0.489 157 R CA 0.783 56.886 56.100 0.004 0.000 1.925 157 R CB -1.841 28.456 30.300 -0.005 0.000 0.855 157 R HN 1.086 nan 8.270 nan 0.000 0.610 158 N N -0.579 118.128 118.700 0.012 0.000 4.031 158 N HA -0.032 4.708 4.740 -0.000 0.000 0.319 158 N C 0.628 176.154 175.510 0.027 0.000 2.096 158 N CA 2.796 55.856 53.050 0.017 0.000 3.163 158 N CB -0.433 38.063 38.487 0.015 0.000 0.236 158 N HN 1.355 nan 8.380 nan 0.000 0.894 162 E N 1.661 121.921 120.200 0.100 0.000 2.956 162 E HA 0.258 4.608 4.350 -0.000 0.000 0.353 162 E C -1.209 175.473 176.600 0.137 0.000 1.131 162 E CA -0.327 56.148 56.400 0.125 0.000 0.851 162 E CB 1.437 31.236 29.700 0.165 0.000 1.500 162 E HN 0.529 nan 8.360 nan 0.000 0.384 163 S N 1.511 117.225 115.700 0.024 0.000 2.603 163 S HA 0.534 5.003 4.470 -0.000 0.000 0.268 163 S C -0.109 174.461 174.600 -0.050 0.000 1.317 163 S CA -0.141 58.003 58.200 -0.093 0.000 1.012 163 S CB 0.715 63.882 63.200 -0.055 0.000 0.926 163 S HN 0.504 nan 8.310 nan 0.000 0.539 164 M N 2.790 122.321 119.600 -0.114 0.000 2.277 164 M HA 0.477 4.957 4.480 -0.000 0.000 0.282 164 M C -1.914 174.319 176.300 -0.112 0.000 1.074 164 M CA -0.547 54.691 55.300 -0.104 0.000 0.954 164 M CB 1.557 34.062 32.600 -0.158 0.000 1.672 164 M HN 0.537 nan 8.290 nan 0.000 0.471 165 L N 4.815 125.951 121.223 -0.145 0.000 2.264 165 L HA 0.775 5.115 4.340 -0.000 0.000 0.289 165 L C -1.111 175.701 176.870 -0.098 0.000 1.044 165 L CA 0.556 55.286 54.840 -0.182 0.000 0.807 165 L CB 1.421 43.223 42.059 -0.429 0.000 1.192 165 L HN 0.788 nan 8.230 nan 0.000 0.425 166 T N 6.243 120.811 114.554 0.022 0.000 2.823 166 T HA 0.569 4.919 4.350 -0.000 0.000 0.279 166 T C -0.347 174.422 174.700 0.114 0.000 0.998 166 T CA -0.378 61.777 62.100 0.091 0.000 0.994 166 T CB 1.187 70.172 68.868 0.194 0.000 0.960 166 T HN 0.466 nan 8.240 nan 0.000 0.448 167 L N 2.519 123.814 121.223 0.120 0.000 2.305 167 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 167 L C 1.202 178.200 176.870 0.213 0.000 1.013 167 L CA -0.455 54.518 54.840 0.222 0.000 0.819 167 L CB 1.286 43.469 42.059 0.207 0.000 1.227 167 L HN 1.033 nan 8.230 nan 0.000 0.417 168 G N 2.387 111.352 108.800 0.276 0.000 2.213 168 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.226 168 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.226 168 G C -0.001 174.993 174.900 0.155 0.000 0.992 168 G CA 0.053 45.262 45.100 0.182 0.000 0.632 168 G HN 1.014 nan 8.290 nan 0.000 0.511 169 A N -1.097 121.828 122.820 0.174 0.000 2.588 169 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 169 A C -1.302 176.409 177.584 0.211 0.000 1.136 169 A CA -0.469 51.666 52.037 0.164 0.000 0.681 169 A CB 1.067 20.146 19.000 0.132 0.000 1.282 169 A HN 0.828 nan 8.150 nan 0.000 0.421 170 I N 0.816 121.530 120.570 0.239 0.000 2.465 170 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 170 I C -1.237 175.065 176.117 0.308 0.000 1.014 170 I CA -0.427 61.086 61.300 0.356 0.000 1.093 170 I CB 2.115 40.349 38.000 0.390 0.000 1.267 170 I HN 0.575 nan 8.210 nan 0.000 0.431 171 D N 8.335 128.954 120.400 0.365 0.000 2.396 171 D HA 0.276 4.916 4.640 -0.000 0.000 0.225 171 D C -1.766 174.428 176.300 -0.176 0.000 1.121 171 D CA -2.185 51.873 54.000 0.097 0.000 0.853 171 D CB 1.655 42.546 40.800 0.152 0.000 1.043 171 D HN 0.165 nan 8.370 nan 0.000 0.500 172 P HA -0.053 nan 4.420 nan 0.000 0.233 172 P C 0.805 177.618 177.300 -0.812 0.000 1.167 172 P CA 0.469 63.182 63.100 -0.644 0.000 0.770 172 P CB 0.123 31.580 31.700 -0.405 0.000 0.837 173 S N -2.647 112.655 115.700 -0.662 0.000 2.603 173 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 173 S C 1.155 175.304 174.600 -0.751 0.000 0.967 173 S CA 0.304 58.103 58.200 -0.668 0.000 0.920 173 S CB -0.939 61.896 63.200 -0.609 0.000 0.773 173 S HN 0.068 nan 8.310 nan 0.000 0.529 174 Y N 1.348 121.251 120.300 -0.662 0.000 2.449 174 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 174 Y C 0.389 175.907 175.900 -0.637 0.000 1.140 174 Y CA -1.845 55.755 58.100 -0.833 0.000 1.272 174 Y CB -0.195 37.704 38.460 -0.936 0.000 1.114 174 Y HN 0.538 nan 8.280 nan 0.000 0.525 175 Y N -3.443 116.585 120.300 -0.453 0.000 2.615 175 Y HA 0.716 5.266 4.550 -0.000 0.000 0.341 175 Y C -0.571 175.226 175.900 -0.171 0.000 1.089 175 Y CA -1.784 56.161 58.100 -0.258 0.000 1.049 175 Y CB 1.362 39.715 38.460 -0.180 0.000 1.296 175 Y HN -0.293 nan 8.280 nan 0.000 0.470 176 T N 0.840 115.460 114.554 0.111 0.000 2.924 176 T HA 0.676 5.025 4.350 -0.000 0.000 0.291 176 T C 0.279 175.088 174.700 0.181 0.000 1.045 176 T CA 0.488 62.606 62.100 0.029 0.000 1.015 176 T CB 0.713 69.581 68.868 0.000 0.000 1.103 176 T HN 2.004 nan 8.240 nan 0.000 0.496 177 G N 2.547 111.409 108.800 0.102 0.000 2.512 177 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.254 177 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.254 177 G C -0.277 174.719 174.900 0.161 0.000 1.199 177 G CA -0.000 45.170 45.100 0.117 0.000 0.941 177 G HN 1.095 nan 8.290 nan 0.000 0.569 178 S N -0.618 115.119 115.700 0.062 0.000 2.536 178 S HA 0.677 5.147 4.470 -0.000 0.000 0.298 178 S C 0.185 174.515 174.600 -0.450 0.000 1.083 178 S CA -0.587 57.578 58.200 -0.059 0.000 0.995 178 S CB 1.622 64.777 63.200 -0.074 0.000 1.058 178 S HN 0.683 nan 8.310 nan 0.000 0.488 179 L N 4.114 125.080 121.223 -0.429 0.000 2.410 179 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 179 L C -0.195 176.280 176.870 -0.659 0.000 1.144 179 L CA 0.018 54.474 54.840 -0.640 0.000 0.863 179 L CB 0.173 41.988 42.059 -0.406 0.000 1.140 179 L HN 0.573 nan 8.230 nan 0.000 0.463 180 H N 2.853 121.706 119.070 -0.362 0.000 2.504 180 H HA 0.173 4.729 4.556 -0.000 0.000 0.322 180 H C -1.145 173.910 175.328 -0.455 0.000 1.055 180 H CA -0.667 55.262 56.048 -0.198 0.000 1.231 180 H CB 0.681 30.418 29.762 -0.042 0.000 1.417 180 H HN 0.484 nan 8.280 nan 0.000 0.472 181 W N 2.906 124.220 121.300 0.023 0.000 2.335 181 W HA 0.398 5.058 4.660 -0.000 0.000 0.307 181 W C -0.263 176.222 176.519 -0.057 0.000 1.117 181 W CA -0.593 56.723 57.345 -0.048 0.000 1.228 181 W CB 0.972 30.410 29.460 -0.037 0.000 1.240 181 W HN 0.199 nan 8.180 nan 0.000 0.468 182 V N 5.925 125.833 119.914 -0.009 0.000 2.370 182 V HA 0.346 4.466 4.120 -0.000 0.000 0.283 182 V C -1.967 174.166 176.094 0.065 0.000 1.023 182 V CA -2.524 59.725 62.300 -0.086 0.000 0.857 182 V CB 1.232 32.772 31.823 -0.472 0.000 0.985 182 V HN 0.262 nan 8.190 nan 0.000 0.443 183 P HA 0.142 nan 4.420 nan 0.000 0.271 183 P C -0.365 177.065 177.300 0.217 0.000 1.216 183 P CA -0.059 63.139 63.100 0.163 0.000 0.771 183 P CB 0.650 32.422 31.700 0.120 0.000 0.864 184 V N 3.897 123.967 119.914 0.260 0.000 2.439 184 V HA 0.019 4.139 4.120 -0.000 0.000 0.271 184 V C 1.849 178.021 176.094 0.131 0.000 1.040 184 V CA 0.436 62.899 62.300 0.271 0.000 1.002 184 V CB 0.005 32.014 31.823 0.311 0.000 1.000 184 V HN 0.703 nan 8.190 nan 0.000 0.477 185 T N 2.892 117.514 114.554 0.115 0.000 2.706 185 T HA 0.004 4.354 4.350 -0.000 0.000 0.255 185 T C 0.633 175.323 174.700 -0.016 0.000 1.048 185 T CA 0.559 62.690 62.100 0.052 0.000 1.153 185 T CB -0.068 68.839 68.868 0.065 0.000 0.865 185 T HN 0.325 nan 8.240 nan 0.000 0.414 186 V N 2.971 122.865 119.914 -0.033 0.000 2.328 186 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 186 V C -0.391 175.567 176.094 -0.226 0.000 1.021 186 V CA -0.840 61.401 62.300 -0.100 0.000 0.838 186 V CB 0.895 32.691 31.823 -0.044 0.000 0.999 186 V HN 0.456 nan 8.190 nan 0.000 0.447 187 Q N 4.468 124.011 119.800 -0.429 0.000 2.402 187 Q HA 0.312 4.651 4.340 -0.000 0.000 0.238 187 Q C 0.196 175.785 176.000 -0.684 0.000 1.126 187 Q CA 0.150 55.350 55.803 -1.004 0.000 0.904 187 Q CB 0.792 28.666 28.738 -1.440 0.000 1.357 187 Q HN 0.745 nan 8.270 nan 0.000 0.491 188 Q N 0.963 120.527 119.800 -0.392 0.000 2.166 188 Q HA 0.107 4.447 4.340 -0.000 0.000 0.161 188 Q C -0.548 175.359 176.000 -0.155 0.000 0.624 188 Q CA 0.035 55.706 55.803 -0.221 0.000 0.876 188 Q CB 0.761 29.350 28.738 -0.249 0.000 1.140 188 Q HN 0.490 nan 8.270 nan 0.000 0.347 189 Y N -0.813 119.478 120.300 -0.016 0.000 2.392 189 Y HA 0.200 4.750 4.550 -0.000 0.000 0.323 189 Y C -0.515 175.376 175.900 -0.015 0.000 1.291 189 Y CA -0.474 57.642 58.100 0.027 0.000 1.345 189 Y CB 0.521 39.013 38.460 0.053 0.000 1.320 189 Y HN 0.151 nan 8.280 nan 0.000 0.518 190 W N 2.382 123.937 121.300 0.426 0.000 1.836 190 W HA 0.321 4.980 4.660 -0.000 0.000 0.449 190 W C -0.004 176.586 176.519 0.118 0.000 0.787 190 W CA -0.236 57.332 57.345 0.370 0.000 1.729 190 W CB -0.107 29.628 29.460 0.458 0.000 1.802 190 W HN 0.284 nan 8.180 nan 0.000 0.257 191 Q N 2.885 122.805 119.800 0.200 0.000 2.230 191 Q HA 0.567 4.907 4.340 -0.000 0.000 0.253 191 Q C -0.725 175.307 176.000 0.053 0.000 0.919 191 Q CA -0.583 55.195 55.803 -0.041 0.000 0.908 191 Q CB 1.079 29.829 28.738 0.020 0.000 1.245 191 Q HN 0.307 nan 8.270 nan 0.000 0.437 192 F N -1.663 118.338 119.950 0.085 0.000 2.713 192 F HA 0.475 5.001 4.527 -0.000 0.000 0.311 192 F C -1.185 174.626 175.800 0.018 0.000 1.141 192 F CA -1.164 56.866 58.000 0.050 0.000 0.939 192 F CB 0.839 39.859 39.000 0.034 0.000 1.325 192 F HN 0.233 nan 8.300 nan 0.000 0.453 193 T N 1.741 116.509 114.554 0.357 0.000 2.856 193 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 193 T C -0.620 174.228 174.700 0.246 0.000 0.980 193 T CA -0.485 61.744 62.100 0.214 0.000 1.091 193 T CB 1.468 70.407 68.868 0.118 0.000 0.936 193 T HN 0.559 nan 8.240 nan 0.000 0.503 194 V N 3.983 123.984 119.914 0.146 0.000 2.347 194 V HA 0.148 4.267 4.120 -0.000 0.000 0.280 194 V C 0.714 176.803 176.094 -0.008 0.000 1.021 194 V CA -0.549 61.798 62.300 0.078 0.000 0.847 194 V CB 1.411 33.256 31.823 0.036 0.000 0.990 194 V HN 0.856 nan 8.190 nan 0.000 0.444 195 D N 2.793 123.190 120.400 -0.005 0.000 2.133 195 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 195 D C 0.966 177.221 176.300 -0.075 0.000 0.997 195 D CA 1.852 55.835 54.000 -0.029 0.000 0.840 195 D CB 0.204 40.992 40.800 -0.019 0.000 0.947 195 D HN 0.751 nan 8.370 nan 0.000 0.452 196 S N -2.228 113.396 115.700 -0.128 0.000 2.633 196 S HA 0.363 4.833 4.470 -0.000 0.000 0.271 196 S C -1.365 173.033 174.600 -0.337 0.000 1.112 196 S CA -1.119 56.960 58.200 -0.201 0.000 0.828 196 S CB 1.462 64.581 63.200 -0.135 0.000 1.086 196 S HN -0.162 nan 8.310 nan 0.000 0.461 197 V N 2.253 121.906 119.914 -0.436 0.000 2.378 197 V HA 0.777 4.897 4.120 -0.000 0.000 0.288 197 V C 0.342 176.238 176.094 -0.330 0.000 1.016 197 V CA 0.240 62.180 62.300 -0.600 0.000 0.840 197 V CB 1.077 32.347 31.823 -0.922 0.000 0.994 197 V HN 1.213 nan 8.190 nan 0.000 0.431 198 T N 3.238 117.649 114.554 -0.238 0.000 2.912 198 T HA 0.788 5.138 4.350 -0.000 0.000 0.288 198 T C -0.689 173.957 174.700 -0.090 0.000 1.030 198 T CA -0.672 61.349 62.100 -0.132 0.000 1.020 198 T CB 1.848 70.664 68.868 -0.086 0.000 1.056 198 T HN 0.366 nan 8.240 nan 0.000 0.480 199 I N 2.389 122.920 120.570 -0.065 0.000 2.641 199 I HA 0.297 4.467 4.170 -0.000 0.000 0.275 199 I C 0.134 176.241 176.117 -0.016 0.000 1.129 199 I CA -0.636 60.645 61.300 -0.031 0.000 1.094 199 I CB 1.070 39.039 38.000 -0.051 0.000 1.232 199 I HN 0.945 nan 8.210 nan 0.000 0.503 200 S N 3.703 119.402 115.700 -0.002 0.000 3.909 200 S HA -0.154 4.315 4.470 -0.000 0.000 0.326 200 S C 1.163 175.757 174.600 -0.010 0.000 1.083 200 S CA 0.901 59.102 58.200 0.002 0.000 0.939 200 S CB -1.013 62.192 63.200 0.008 0.000 0.886 200 S HN 1.277 nan 8.310 nan 0.000 0.496 201 G N -1.478 107.311 108.800 -0.019 0.000 2.245 201 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 201 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 201 G C 0.164 175.042 174.900 -0.036 0.000 0.985 201 G CA 0.131 45.215 45.100 -0.027 0.000 0.625 201 G HN 1.412 nan 8.290 nan 0.000 0.536 202 V N 2.066 121.958 119.914 -0.037 0.000 2.488 202 V HA 0.422 4.542 4.120 -0.000 0.000 0.277 202 V C 1.090 177.145 176.094 -0.066 0.000 1.046 202 V CA -0.438 61.836 62.300 -0.044 0.000 0.986 202 V CB 1.620 33.422 31.823 -0.036 0.000 0.989 202 V HN 0.403 nan 8.190 nan 0.000 0.475 203 V N 6.475 126.347 119.914 -0.071 0.000 2.421 203 V HA 0.045 4.165 4.120 -0.000 0.000 0.271 203 V C 1.139 177.180 176.094 -0.089 0.000 1.031 203 V CA 0.269 62.512 62.300 -0.096 0.000 1.032 203 V CB 0.743 32.517 31.823 -0.080 0.000 1.009 203 V HN 0.843 nan 8.190 nan 0.000 0.477 204 V N 1.634 121.479 119.914 -0.116 0.000 3.174 204 V HA 0.654 4.774 4.120 -0.000 0.000 0.254 204 V C 0.799 176.849 176.094 -0.073 0.000 1.120 204 V CA 0.950 63.190 62.300 -0.099 0.000 1.114 204 V CB -0.326 31.419 31.823 -0.130 0.000 0.756 204 V HN 1.000 nan 8.190 nan 0.000 0.467 205 A N -2.390 120.371 122.820 -0.099 0.000 2.586 205 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 205 A C 0.307 177.827 177.584 -0.107 0.000 1.086 205 A CA 0.117 52.137 52.037 -0.027 0.000 0.665 205 A CB 0.631 19.681 19.000 0.083 0.000 1.279 205 A HN 1.289 nan 8.150 nan 0.000 0.423 206 c N 0.198 118.791 118.600 -0.011 0.000 4.454 206 c HA -0.111 4.459 4.570 -0.000 0.000 0.298 206 c C 0.330 174.371 174.090 -0.083 0.000 1.384 206 c CA 0.909 57.177 56.329 -0.101 0.000 2.002 206 c CB -2.778 39.501 42.510 -0.386 0.000 1.249 206 c HN 0.840 nan 8.230 nan 0.000 0.783 207 E N -0.282 119.898 120.200 -0.034 0.000 2.324 207 E HA 0.424 4.774 4.350 -0.000 0.000 0.271 207 E C 1.219 177.811 176.600 -0.013 0.000 1.028 207 E CA 0.991 57.373 56.400 -0.031 0.000 0.890 207 E CB 0.527 30.216 29.700 -0.018 0.000 1.004 207 E HN 0.965 nan 8.360 nan 0.000 0.431 208 G N 2.414 111.202 108.800 -0.019 0.000 2.234 208 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.235 208 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.235 208 G C 0.523 175.418 174.900 -0.007 0.000 0.997 208 G CA -0.224 44.871 45.100 -0.008 0.000 0.623 208 G HN 1.295 nan 8.290 nan 0.000 0.514 209 G N -1.739 107.050 108.800 -0.018 0.000 2.576 209 G HA2 0.512 4.471 3.960 -0.000 0.000 0.686 209 G HA3 0.512 4.471 3.960 -0.000 0.000 0.686 209 G C 0.182 175.084 174.900 0.003 0.000 1.242 209 G CA 0.530 45.621 45.100 -0.015 0.000 0.819 209 G HN 2.377 nan 8.290 nan 0.000 0.655 210 c N 0.027 118.626 118.600 -0.002 0.000 3.291 210 c HA 0.934 5.504 4.570 -0.000 0.000 0.316 210 c C -0.554 173.572 174.090 0.059 0.000 1.391 210 c CA -1.224 55.136 56.329 0.052 0.000 1.394 210 c CB 1.920 44.474 42.510 0.073 0.000 1.744 210 c HN 0.999 nan 8.230 nan 0.000 0.461 211 Q N 0.893 120.753 119.800 0.099 0.000 2.256 211 Q HA 0.749 5.089 4.340 -0.000 0.000 0.257 211 Q C -0.166 175.853 176.000 0.031 0.000 0.936 211 Q CA 0.182 56.011 55.803 0.043 0.000 0.903 211 Q CB 1.878 30.637 28.738 0.035 0.000 1.263 211 Q HN 1.155 nan 8.270 nan 0.000 0.440 212 A N 2.691 125.411 122.820 -0.165 0.000 2.498 212 A HA 0.833 5.153 4.320 -0.000 0.000 0.298 212 A C -0.815 176.377 177.584 -0.654 0.000 1.075 212 A CA -0.794 51.078 52.037 -0.274 0.000 0.714 212 A CB 1.122 19.964 19.000 -0.264 0.000 1.299 212 A HN 0.743 nan 8.150 nan 0.000 0.407 213 I N -0.474 119.834 120.570 -0.437 0.000 2.465 213 I HA 0.694 4.863 4.170 -0.000 0.000 0.291 213 I C -1.213 174.797 176.117 -0.178 0.000 1.014 213 I CA -0.986 60.120 61.300 -0.324 0.000 1.093 213 I CB 1.608 39.494 38.000 -0.189 0.000 1.267 213 I HN 0.432 nan 8.210 nan 0.000 0.431 214 L N 5.574 126.811 121.223 0.023 0.000 2.407 214 L HA 0.391 4.731 4.340 -0.000 0.000 0.282 214 L C -0.698 176.357 176.870 0.309 0.000 1.110 214 L CA 0.806 55.770 54.840 0.207 0.000 0.863 214 L CB -0.105 42.140 42.059 0.311 0.000 1.207 214 L HN 0.657 nan 8.230 nan 0.000 0.454 215 D N 1.861 122.368 120.400 0.178 0.000 2.469 215 D HA 0.170 4.810 4.640 -0.000 0.000 0.251 215 D C 1.093 177.463 176.300 0.116 0.000 1.173 215 D CA 0.021 54.122 54.000 0.168 0.000 0.882 215 D CB 1.429 42.292 40.800 0.104 0.000 1.129 215 D HN 0.622 nan 8.370 nan 0.000 0.549 216 T N -0.009 114.600 114.554 0.090 0.000 3.007 216 T HA 0.009 4.358 4.350 -0.000 0.000 0.270 216 T C 1.663 176.394 174.700 0.051 0.000 1.107 216 T CA 0.802 62.920 62.100 0.031 0.000 1.118 216 T CB 0.009 68.861 68.868 -0.027 0.000 0.889 216 T HN 0.329 nan 8.240 nan 0.000 0.506 217 G N 0.372 109.210 108.800 0.063 0.000 2.985 217 G HA2 0.235 4.195 3.960 -0.000 0.000 0.209 217 G HA3 0.235 4.195 3.960 -0.000 0.000 0.209 217 G C 0.288 175.234 174.900 0.075 0.000 1.165 217 G CA -0.177 44.953 45.100 0.050 0.000 0.776 217 G HN 0.485 nan 8.290 nan 0.000 0.541 218 T N 0.681 115.285 114.554 0.084 0.000 2.758 218 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 218 T C 1.377 176.129 174.700 0.088 0.000 0.981 218 T CA -0.330 61.817 62.100 0.079 0.000 0.965 218 T CB 1.705 70.608 68.868 0.058 0.000 0.927 218 T HN 0.127 nan 8.240 nan 0.000 0.448 219 S N 3.181 118.939 115.700 0.097 0.000 2.395 219 S HA 0.056 4.526 4.470 -0.000 0.000 0.225 219 S C 1.107 175.755 174.600 0.079 0.000 1.027 219 S CA 0.507 58.774 58.200 0.113 0.000 0.965 219 S CB 0.152 63.419 63.200 0.112 0.000 0.812 219 S HN 0.522 nan 8.310 nan 0.000 0.482 220 K N 0.757 121.192 120.400 0.058 0.000 2.642 220 K HA 0.522 4.842 4.320 -0.000 0.000 0.273 220 K C -0.688 175.924 176.600 0.020 0.000 1.029 220 K CA -0.815 55.490 56.287 0.030 0.000 1.071 220 K CB 0.290 32.809 32.500 0.032 0.000 1.451 220 K HN 0.100 nan 8.250 nan 0.000 0.559 221 L N 1.977 123.194 121.223 -0.009 0.000 2.313 221 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 221 L C -1.146 175.784 176.870 0.099 0.000 1.028 221 L CA -0.756 54.105 54.840 0.034 0.000 0.871 221 L CB 1.109 43.143 42.059 -0.041 0.000 1.242 221 L HN 0.184 nan 8.230 nan 0.000 0.434 222 V N 3.584 123.522 119.914 0.040 0.000 2.530 222 V HA 0.721 4.841 4.120 -0.000 0.000 0.282 222 V C 0.805 176.731 176.094 -0.279 0.000 1.048 222 V CA -0.182 62.080 62.300 -0.063 0.000 0.997 222 V CB 0.812 32.597 31.823 -0.063 0.000 0.987 222 V HN 0.800 nan 8.190 nan 0.000 0.477 223 G N 4.159 112.607 108.800 -0.586 0.000 2.694 223 G HA2 0.692 4.652 3.960 -0.000 0.000 0.290 223 G HA3 0.692 4.652 3.960 -0.000 0.000 0.290 223 G C -3.328 171.117 174.900 -0.759 0.000 1.386 223 G CA -1.853 42.406 45.100 -1.402 0.000 0.872 223 G HN 0.493 nan 8.290 nan 0.000 0.475 224 P HA 0.060 nan 4.420 nan 0.000 0.264 224 P C 1.159 178.331 177.300 -0.214 0.000 1.179 224 P CA 0.144 63.057 63.100 -0.311 0.000 0.763 224 P CB 0.949 32.527 31.700 -0.203 0.000 0.806 225 S N 2.272 117.899 115.700 -0.121 0.000 2.414 225 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 225 S C 1.924 176.494 174.600 -0.050 0.000 1.055 225 S CA 2.530 60.689 58.200 -0.069 0.000 1.174 225 S CB -0.949 62.226 63.200 -0.043 0.000 1.087 225 S HN 0.692 nan 8.310 nan 0.000 0.428 226 S N 1.594 117.275 115.700 -0.032 0.000 2.353 226 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 226 S C 1.546 176.137 174.600 -0.015 0.000 1.035 226 S CA 1.481 59.674 58.200 -0.012 0.000 1.025 226 S CB -0.869 62.333 63.200 0.002 0.000 0.902 226 S HN 0.426 nan 8.310 nan 0.000 0.440 227 D N 1.328 121.726 120.400 -0.004 0.000 2.117 227 D HA 0.003 4.643 4.640 -0.000 0.000 0.197 227 D C 1.855 178.149 176.300 -0.011 0.000 0.987 227 D CA 0.753 54.784 54.000 0.051 0.000 0.829 227 D CB -0.241 40.697 40.800 0.230 0.000 0.961 227 D HN 0.281 nan 8.370 nan 0.000 0.460 228 I N 0.656 121.168 120.570 -0.096 0.000 2.617 228 I HA -0.136 4.034 4.170 -0.000 0.000 0.256 228 I C 2.173 178.163 176.117 -0.213 0.000 1.167 228 I CA 0.317 61.526 61.300 -0.152 0.000 1.469 228 I CB -0.582 37.330 38.000 -0.147 0.000 1.098 228 I HN 0.070 nan 8.210 nan 0.000 0.436 229 L N 1.638 122.787 121.223 -0.123 0.000 1.970 229 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 229 L C 2.151 178.941 176.870 -0.133 0.000 1.071 229 L CA 1.909 56.692 54.840 -0.096 0.000 0.751 229 L CB -1.481 40.585 42.059 0.012 0.000 0.889 229 L HN 0.253 nan 8.230 nan 0.000 0.432 230 N N -0.203 118.440 118.700 -0.095 0.000 2.192 230 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 230 N C 1.845 177.255 175.510 -0.167 0.000 1.013 230 N CA 1.341 54.334 53.050 -0.094 0.000 0.863 230 N CB -0.170 38.281 38.487 -0.060 0.000 0.990 230 N HN 0.385 nan 8.380 nan 0.000 0.430 231 I N 1.156 121.573 120.570 -0.254 0.000 2.193 231 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 231 I C 2.048 177.877 176.117 -0.480 0.000 1.084 231 I CA 0.958 62.001 61.300 -0.429 0.000 1.365 231 I CB -0.644 36.955 38.000 -0.669 0.000 1.064 231 I HN 0.148 nan 8.210 nan 0.000 0.410 232 Q N 0.717 120.198 119.800 -0.532 0.000 2.152 232 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 232 Q C 2.053 177.895 176.000 -0.264 0.000 0.985 232 Q CA 1.724 57.182 55.803 -0.574 0.000 0.863 232 Q CB -0.514 27.401 28.738 -1.372 0.000 0.904 232 Q HN 0.613 nan 8.270 nan 0.000 0.422 233 Q N -0.427 119.278 119.800 -0.159 0.000 2.245 233 Q HA 0.081 4.421 4.340 -0.000 0.000 0.201 233 Q C 1.814 177.787 176.000 -0.046 0.000 0.955 233 Q CA 0.899 56.683 55.803 -0.032 0.000 0.870 233 Q CB 0.066 28.806 28.738 0.004 0.000 0.945 233 Q HN 0.405 nan 8.270 nan 0.000 0.461 234 A N 0.604 123.364 122.820 -0.100 0.000 2.119 234 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 234 A C 1.869 179.419 177.584 -0.057 0.000 1.152 234 A CA 0.721 52.709 52.037 -0.082 0.000 0.708 234 A CB -0.482 18.447 19.000 -0.118 0.000 0.805 234 A HN 0.553 nan 8.150 nan 0.000 0.460 235 I N -5.915 114.611 120.570 -0.074 0.000 2.927 235 I HA 0.472 4.642 4.170 -0.000 0.000 0.268 235 I C 1.349 177.517 176.117 0.086 0.000 1.153 235 I CA 1.086 62.388 61.300 0.004 0.000 1.459 235 I CB 0.341 38.296 38.000 -0.075 0.000 1.149 235 I HN 0.288 nan 8.210 nan 0.000 0.443 236 G N 1.332 110.172 108.800 0.067 0.000 2.370 236 G HA2 0.018 3.978 3.960 -0.000 0.000 0.174 236 G HA3 0.018 3.978 3.960 -0.000 0.000 0.174 236 G C 0.429 175.407 174.900 0.131 0.000 1.002 236 G CA -0.094 45.065 45.100 0.099 0.000 0.730 236 G HN 0.777 nan 8.290 nan 0.000 0.497 237 A N 0.275 123.181 122.820 0.143 0.000 2.366 237 A HA 0.782 5.102 4.320 -0.000 0.000 0.250 237 A C 0.801 178.597 177.584 0.352 0.000 1.099 237 A CA 1.256 53.447 52.037 0.256 0.000 0.794 237 A CB 0.257 19.398 19.000 0.234 0.000 1.056 237 A HN 1.630 nan 8.150 nan 0.000 0.499 238 T N -0.821 113.979 114.554 0.410 0.000 2.903 238 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 238 T C -0.754 173.882 174.700 -0.107 0.000 1.093 238 T CA -0.817 61.401 62.100 0.197 0.000 1.002 238 T CB 1.308 70.239 68.868 0.104 0.000 1.127 238 T HN 0.607 nan 8.240 nan 0.000 0.488 239 Q N 1.711 121.257 119.800 -0.423 0.000 2.267 239 Q HA 0.284 4.624 4.340 -0.000 0.000 0.255 239 Q C 0.085 175.934 176.000 -0.251 0.000 0.923 239 Q CA -0.485 54.926 55.803 -0.653 0.000 0.925 239 Q CB 1.366 29.714 28.738 -0.649 0.000 1.195 239 Q HN 0.698 nan 8.270 nan 0.000 0.417 240 N N 1.427 120.028 118.700 -0.166 0.000 2.255 240 N HA -0.084 4.656 4.740 -0.000 0.000 0.253 240 N C -0.744 174.761 175.510 -0.009 0.000 1.313 240 N CA 0.415 53.448 53.050 -0.028 0.000 0.912 240 N CB 0.613 39.124 38.487 0.039 0.000 1.145 240 N HN 0.353 nan 8.380 nan 0.000 0.511 241 Q N 0.598 120.426 119.800 0.047 0.000 2.769 241 Q HA 0.314 4.654 4.340 -0.000 0.000 0.375 241 Q C -1.586 174.531 176.000 0.195 0.000 0.996 241 Q CA -0.133 55.719 55.803 0.081 0.000 1.042 241 Q CB 0.293 29.059 28.738 0.047 0.000 1.329 241 Q HN 0.632 nan 8.270 nan 0.000 0.427 242 Y N -0.850 119.435 120.300 -0.025 0.000 4.748 242 Y HA 0.104 4.654 4.550 -0.000 0.000 0.255 242 Y C 0.119 176.011 175.900 -0.013 0.000 1.599 242 Y CA 0.437 58.526 58.100 -0.020 0.000 2.060 242 Y CB -0.578 37.870 38.460 -0.021 0.000 1.627 242 Y HN 0.461 nan 8.280 nan 0.000 0.695 243 G N 2.155 110.914 108.800 -0.069 0.000 3.177 243 G HA2 0.174 4.134 3.960 -0.000 0.000 0.682 243 G HA3 0.174 4.134 3.960 -0.000 0.000 0.682 243 G C -0.312 174.567 174.900 -0.034 0.000 1.002 243 G CA 1.070 46.115 45.100 -0.092 0.000 0.910 243 G HN 0.781 nan 8.290 nan 0.000 0.538 244 E N -0.082 120.085 120.200 -0.056 0.000 4.494 244 E HA 0.399 4.749 4.350 -0.000 0.000 0.442 244 E C -1.749 174.807 176.600 -0.075 0.000 1.652 244 E CA -0.525 55.885 56.400 0.017 0.000 2.280 244 E CB -0.337 29.429 29.700 0.109 0.000 1.235 244 E HN 1.007 nan 8.360 nan 0.000 0.393 245 F N 1.199 121.209 119.950 0.100 0.000 2.536 245 F HA 0.467 4.994 4.527 -0.000 0.000 0.322 245 F C -0.753 175.113 175.800 0.111 0.000 1.144 245 F CA -0.332 57.727 58.000 0.097 0.000 0.924 245 F CB 1.724 40.781 39.000 0.096 0.000 1.181 245 F HN 0.291 nan 8.300 nan 0.000 0.438 246 D N 3.861 124.443 120.400 0.305 0.000 2.269 246 D HA 0.613 5.253 4.640 -0.000 0.000 0.244 246 D C -0.785 175.635 176.300 0.200 0.000 0.992 246 D CA -0.321 53.809 54.000 0.217 0.000 0.894 246 D CB 2.141 43.058 40.800 0.195 0.000 1.248 246 D HN 0.192 nan 8.370 nan 0.000 0.468 247 I N 1.160 121.805 120.570 0.126 0.000 2.498 247 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 247 I C -0.741 175.424 176.117 0.080 0.000 1.032 247 I CA -0.740 60.633 61.300 0.122 0.000 1.073 247 I CB 1.984 40.060 38.000 0.125 0.000 1.251 247 I HN 0.387 nan 8.210 nan 0.000 0.426 248 D N 4.975 125.431 120.400 0.093 0.000 2.348 248 D HA 0.085 4.725 4.640 -0.000 0.000 0.259 248 D C 1.127 177.466 176.300 0.066 0.000 1.296 248 D CA -0.118 53.928 54.000 0.078 0.000 0.931 248 D CB 0.715 41.562 40.800 0.078 0.000 1.067 248 D HN 0.501 nan 8.370 nan 0.000 0.503 249 c N 2.917 121.543 118.600 0.043 0.000 2.398 249 c HA -0.143 4.427 4.570 -0.000 0.000 0.282 249 c C 1.940 176.052 174.090 0.037 0.000 1.275 249 c CA 0.438 56.781 56.329 0.024 0.000 1.797 249 c CB -0.467 42.055 42.510 0.020 0.000 1.991 249 c HN 0.683 nan 8.230 nan 0.000 0.505 250 D N -0.392 120.043 120.400 0.058 0.000 2.349 250 D HA -0.029 4.611 4.640 -0.000 0.000 0.215 250 D C 1.593 177.964 176.300 0.119 0.000 1.016 250 D CA 0.451 54.495 54.000 0.073 0.000 0.870 250 D CB -0.460 40.383 40.800 0.071 0.000 0.917 250 D HN 0.632 nan 8.370 nan 0.000 0.524 251 N N 0.338 119.113 118.700 0.125 0.000 2.236 251 N HA -0.016 4.724 4.740 -0.000 0.000 0.196 251 N C 1.511 177.126 175.510 0.176 0.000 1.114 251 N CA -0.259 52.911 53.050 0.200 0.000 0.859 251 N CB 0.499 39.075 38.487 0.149 0.000 0.982 251 N HN -0.029 nan 8.380 nan 0.000 0.493 252 L N 1.154 122.426 121.223 0.081 0.000 1.990 252 L HA -0.184 4.155 4.340 -0.000 0.000 0.213 252 L C 2.309 179.185 176.870 0.009 0.000 1.072 252 L CA 1.671 56.524 54.840 0.021 0.000 0.755 252 L CB -0.850 41.185 42.059 -0.041 0.000 0.889 252 L HN 0.124 nan 8.230 nan 0.000 0.432 253 S N -1.785 113.886 115.700 -0.048 0.000 2.423 253 S HA -0.253 4.217 4.470 -0.000 0.000 0.238 253 S C 1.646 176.109 174.600 -0.227 0.000 1.028 253 S CA 1.578 59.670 58.200 -0.180 0.000 1.000 253 S CB -0.621 62.381 63.200 -0.330 0.000 0.797 253 S HN 0.426 nan 8.310 nan 0.000 0.487 254 Y N 0.446 120.764 120.300 0.030 0.000 2.449 254 Y HA 0.436 4.986 4.550 -0.000 0.000 0.254 254 Y C 0.876 176.811 175.900 0.059 0.000 1.140 254 Y CA -0.388 57.736 58.100 0.039 0.000 1.272 254 Y CB -0.176 38.307 38.460 0.037 0.000 1.114 254 Y HN 0.182 nan 8.280 nan 0.000 0.525 255 M N 1.225 120.943 119.600 0.196 0.000 2.359 255 M HA 0.313 4.793 4.480 -0.000 0.000 0.322 255 M C -2.240 174.175 176.300 0.192 0.000 1.166 255 M CA -1.827 53.597 55.300 0.206 0.000 1.067 255 M CB 0.560 33.311 32.600 0.252 0.000 1.523 255 M HN -0.208 nan 8.290 nan 0.000 0.467 256 P HA 0.187 nan 4.420 nan 0.000 0.276 256 P C -0.933 176.543 177.300 0.293 0.000 1.252 256 P CA -0.399 62.816 63.100 0.192 0.000 0.802 256 P CB 0.405 32.179 31.700 0.122 0.000 1.035 257 T N 0.657 115.336 114.554 0.208 0.000 2.744 257 T HA 0.258 4.608 4.350 -0.000 0.000 0.291 257 T C -0.032 174.797 174.700 0.216 0.000 0.957 257 T CA -0.323 61.930 62.100 0.255 0.000 1.002 257 T CB 0.240 69.207 68.868 0.165 0.000 0.919 257 T HN 0.031 nan 8.240 nan 0.000 0.468 258 V N 5.393 125.482 119.914 0.292 0.000 2.356 258 V HA 0.197 4.316 4.120 -0.000 0.000 0.258 258 V C 0.256 176.528 176.094 0.298 0.000 1.065 258 V CA -0.522 61.911 62.300 0.221 0.000 0.935 258 V CB 0.581 32.563 31.823 0.265 0.000 1.061 258 V HN 0.635 nan 8.190 nan 0.000 0.484 259 V N 6.311 126.316 119.914 0.152 0.000 2.383 259 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 259 V C -0.155 175.996 176.094 0.095 0.000 1.036 259 V CA -0.390 62.016 62.300 0.177 0.000 0.889 259 V CB 1.139 33.008 31.823 0.077 0.000 0.985 259 V HN 0.619 nan 8.190 nan 0.000 0.459 260 F N 3.508 123.563 119.950 0.176 0.000 2.421 260 F HA 0.329 4.856 4.527 -0.000 0.000 0.358 260 F C 0.699 176.573 175.800 0.123 0.000 1.115 260 F CA -0.242 57.830 58.000 0.119 0.000 1.160 260 F CB 0.918 40.034 39.000 0.193 0.000 1.123 260 F HN 0.521 nan 8.300 nan 0.000 0.508 261 E N 5.049 125.299 120.200 0.084 0.000 2.200 261 E HA 0.503 4.853 4.350 -0.000 0.000 0.283 261 E C -1.098 175.570 176.600 0.113 0.000 1.015 261 E CA -0.293 56.158 56.400 0.085 0.000 0.819 261 E CB 0.617 30.308 29.700 -0.014 0.000 1.081 261 E HN 0.542 nan 8.360 nan 0.000 0.397 262 I N 4.825 125.501 120.570 0.177 0.000 2.476 262 I HA 0.229 4.399 4.170 -0.000 0.000 0.281 262 I C -0.333 175.818 176.117 0.058 0.000 1.040 262 I CA -0.873 60.473 61.300 0.077 0.000 1.094 262 I CB 1.372 39.314 38.000 -0.096 0.000 1.219 262 I HN 0.652 nan 8.210 nan 0.000 0.450 263 N N 4.671 123.378 118.700 0.012 0.000 2.758 263 N HA -0.177 4.562 4.740 -0.000 0.000 0.248 263 N C 0.887 176.391 175.510 -0.011 0.000 1.076 263 N CA 1.440 54.493 53.050 0.005 0.000 0.696 263 N CB -0.715 37.776 38.487 0.006 0.000 0.979 263 N HN 1.156 nan 8.380 nan 0.000 0.550 264 G N -1.904 106.884 108.800 -0.022 0.000 2.205 264 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 264 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 264 G C -0.041 174.798 174.900 -0.101 0.000 0.980 264 G CA 0.922 45.993 45.100 -0.049 0.000 0.632 264 G HN 0.452 nan 8.290 nan 0.000 0.533 265 K N 0.324 120.647 120.400 -0.130 0.000 2.164 265 K HA 0.639 4.959 4.320 -0.000 0.000 0.258 265 K C 0.397 176.811 176.600 -0.310 0.000 0.951 265 K CA -0.607 55.501 56.287 -0.299 0.000 0.844 265 K CB 1.343 33.558 32.500 -0.476 0.000 1.099 265 K HN 0.285 nan 8.250 nan 0.000 0.435 266 M N 2.812 122.171 119.600 -0.401 0.000 2.144 266 M HA 0.261 4.741 4.480 -0.000 0.000 0.356 266 M C -0.772 175.231 176.300 -0.495 0.000 1.217 266 M CA -0.361 54.774 55.300 -0.275 0.000 1.087 266 M CB 0.420 32.935 32.600 -0.140 0.000 1.609 266 M HN 0.371 nan 8.290 nan 0.000 0.467 267 Y N 3.193 123.488 120.300 -0.009 0.000 2.915 267 Y HA 0.346 4.896 4.550 -0.000 0.000 0.350 267 Y C -2.197 173.823 175.900 0.201 0.000 1.061 267 Y CA -2.450 55.605 58.100 -0.076 0.000 1.179 267 Y CB -0.011 38.278 38.460 -0.285 0.000 1.180 267 Y HN 0.441 nan 8.280 nan 0.000 0.605 268 P HA 0.073 nan 4.420 nan 0.000 0.269 268 P C -0.462 177.062 177.300 0.373 0.000 1.209 268 P CA 0.210 63.494 63.100 0.306 0.000 0.776 268 P CB 1.122 32.937 31.700 0.192 0.000 0.876 269 L N 2.458 123.916 121.223 0.391 0.000 2.366 269 L HA 0.262 4.602 4.340 -0.000 0.000 0.266 269 L C 0.925 178.024 176.870 0.382 0.000 1.010 269 L CA -0.677 54.373 54.840 0.350 0.000 0.879 269 L CB 1.076 43.419 42.059 0.474 0.000 1.228 269 L HN 0.385 nan 8.230 nan 0.000 0.439 270 T N -0.507 114.147 114.554 0.166 0.000 2.855 270 T HA 0.070 4.420 4.350 -0.000 0.000 0.322 270 T C -1.666 172.904 174.700 -0.217 0.000 1.088 270 T CA -1.047 61.088 62.100 0.058 0.000 1.104 270 T CB 0.523 69.378 68.868 -0.023 0.000 0.996 270 T HN 0.272 nan 8.240 nan 0.000 0.549 271 P HA -0.117 nan 4.420 nan 0.000 0.220 271 P C 1.601 178.473 177.300 -0.714 0.000 1.144 271 P CA 1.208 63.631 63.100 -1.128 0.000 0.800 271 P CB -0.214 31.247 31.700 -0.399 0.000 0.772 272 S N -0.855 114.630 115.700 -0.358 0.000 2.414 272 S HA 0.045 4.515 4.470 -0.000 0.000 0.227 272 S C 2.087 176.566 174.600 -0.202 0.000 1.022 272 S CA 0.805 58.867 58.200 -0.230 0.000 0.958 272 S CB -1.107 62.009 63.200 -0.141 0.000 0.797 272 S HN 0.126 nan 8.310 nan 0.000 0.493 273 A N 1.781 124.492 122.820 -0.182 0.000 1.929 273 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 273 A C 1.879 179.432 177.584 -0.052 0.000 1.176 273 A CA 1.137 53.114 52.037 -0.100 0.000 0.628 273 A CB -0.897 18.064 19.000 -0.065 0.000 0.816 273 A HN 0.800 nan 8.150 nan 0.000 0.444 274 Y N -0.711 119.572 120.300 -0.028 0.000 2.583 274 Y HA 0.549 5.099 4.550 -0.000 0.000 0.294 274 Y C -0.442 175.445 175.900 -0.022 0.000 1.170 274 Y CA -0.598 57.450 58.100 -0.087 0.000 1.265 274 Y CB -0.954 37.508 38.460 0.003 0.000 1.119 274 Y HN -0.044 nan 8.280 nan 0.000 0.522 275 T N 1.413 115.936 114.554 -0.051 0.000 3.031 275 T HA 0.366 4.716 4.350 -0.000 0.000 0.305 275 T C -0.914 173.741 174.700 -0.075 0.000 0.985 275 T CA -0.772 61.304 62.100 -0.041 0.000 1.008 275 T CB 1.129 69.925 68.868 -0.119 0.000 1.005 275 T HN 0.320 nan 8.240 nan 0.000 0.444 276 S N 3.183 118.838 115.700 -0.075 0.000 2.429 276 S HA 0.578 5.048 4.470 -0.000 0.000 0.302 276 S C -0.402 174.102 174.600 -0.160 0.000 1.115 276 S CA -0.891 57.253 58.200 -0.094 0.000 1.095 276 S CB 1.484 64.643 63.200 -0.068 0.000 0.987 276 S HN 0.758 nan 8.310 nan 0.000 0.474 277 Q N 1.387 121.115 119.800 -0.120 0.000 2.256 277 Q HA 0.398 4.738 4.340 -0.000 0.000 0.257 277 Q C -1.464 174.503 176.000 -0.055 0.000 0.936 277 Q CA -0.408 55.321 55.803 -0.124 0.000 0.903 277 Q CB 1.330 30.027 28.738 -0.069 0.000 1.263 277 Q HN 0.699 nan 8.270 nan 0.000 0.440 278 D N 4.096 124.493 120.400 -0.005 0.000 2.551 278 D HA 0.037 4.677 4.640 -0.000 0.000 0.294 278 D C -0.854 175.565 176.300 0.198 0.000 1.201 278 D CA -0.144 53.967 54.000 0.186 0.000 0.941 278 D CB 0.143 41.270 40.800 0.545 0.000 0.995 278 D HN 0.653 nan 8.370 nan 0.000 0.502 279 Q N 0.918 120.775 119.800 0.095 0.000 2.407 279 Q HA -0.265 4.075 4.340 -0.000 0.000 0.367 279 Q C 0.621 176.680 176.000 0.098 0.000 1.337 279 Q CA 1.189 57.037 55.803 0.075 0.000 1.105 279 Q CB -1.991 26.782 28.738 0.059 0.000 1.242 279 Q HN 0.721 nan 8.270 nan 0.000 0.311 280 G N 1.796 110.651 108.800 0.092 0.000 2.349 280 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.213 280 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.213 280 G C -0.242 174.756 174.900 0.163 0.000 1.044 280 G CA -0.071 45.093 45.100 0.108 0.000 0.633 280 G HN 1.077 nan 8.290 nan 0.000 0.506 281 F N 3.010 122.976 119.950 0.026 0.000 2.388 281 F HA 0.739 5.266 4.527 -0.000 0.000 0.358 281 F C -0.064 175.761 175.800 0.042 0.000 1.122 281 F CA -1.435 56.586 58.000 0.035 0.000 1.056 281 F CB 1.151 40.171 39.000 0.033 0.000 1.155 281 F HN 0.212 nan 8.300 nan 0.000 0.461 282 c N 4.377 122.760 118.600 -0.362 0.000 2.382 282 c HA 0.783 5.353 4.570 -0.000 0.000 0.327 282 c C 0.082 173.923 174.090 -0.416 0.000 1.250 282 c CA -0.269 55.812 56.329 -0.412 0.000 1.707 282 c CB 1.166 43.591 42.510 -0.141 0.000 2.272 282 c HN 0.977 nan 8.230 nan 0.000 0.506 283 T N 0.912 115.217 114.554 -0.415 0.000 2.926 283 T HA 0.395 4.745 4.350 -0.000 0.000 0.289 283 T C -0.123 174.590 174.700 0.023 0.000 1.054 283 T CA -0.411 61.596 62.100 -0.154 0.000 1.015 283 T CB 1.581 70.354 68.868 -0.158 0.000 1.167 283 T HN 0.581 nan 8.240 nan 0.000 0.526 284 S N 0.060 115.850 115.700 0.150 0.000 2.548 284 S HA 0.417 4.886 4.470 -0.000 0.000 0.277 284 S C 1.401 176.093 174.600 0.154 0.000 1.315 284 S CA -0.435 57.903 58.200 0.231 0.000 1.050 284 S CB 0.398 63.760 63.200 0.271 0.000 0.918 284 S HN 0.879 nan 8.310 nan 0.000 0.497 285 G N 3.097 111.953 108.800 0.093 0.000 3.088 285 G HA2 0.172 4.132 3.960 -0.000 0.000 0.212 285 G HA3 0.172 4.132 3.960 -0.000 0.000 0.212 285 G C -0.129 174.675 174.900 -0.160 0.000 1.173 285 G CA -0.102 44.967 45.100 -0.051 0.000 0.779 285 G HN 0.557 nan 8.290 nan 0.000 0.540 286 F N 0.293 120.299 119.950 0.093 0.000 2.410 286 F HA 0.478 5.005 4.527 -0.000 0.000 0.349 286 F C 0.436 176.248 175.800 0.020 0.000 1.117 286 F CA -0.796 57.236 58.000 0.053 0.000 1.104 286 F CB 1.748 40.745 39.000 -0.005 0.000 1.122 286 F HN -0.045 nan 8.300 nan 0.000 0.483 287 Q N 2.534 122.435 119.800 0.169 0.000 2.353 287 Q HA 0.528 4.868 4.340 -0.000 0.000 0.268 287 Q C -0.985 175.027 176.000 0.020 0.000 1.045 287 Q CA -0.785 55.073 55.803 0.092 0.000 0.811 287 Q CB 1.881 30.656 28.738 0.062 0.000 1.305 287 Q HN 0.781 nan 8.270 nan 0.000 0.447 288 S N 2.440 118.143 115.700 0.005 0.000 2.646 288 S HA 0.451 4.921 4.470 -0.000 0.000 0.276 288 S C -0.448 174.110 174.600 -0.071 0.000 1.222 288 S CA -0.810 57.349 58.200 -0.068 0.000 1.014 288 S CB 1.548 64.729 63.200 -0.031 0.000 0.991 288 S HN 0.679 nan 8.310 nan 0.000 0.533 289 E N 0.894 121.029 120.200 -0.109 0.000 2.109 289 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 289 E C 0.315 176.862 176.600 -0.088 0.000 0.954 289 E CA -0.491 55.867 56.400 -0.070 0.000 0.779 289 E CB 0.768 30.429 29.700 -0.065 0.000 1.093 289 E HN 0.728 nan 8.360 nan 0.000 0.401 290 N N 2.013 120.623 118.700 -0.149 0.000 2.182 290 N HA -0.296 4.444 4.740 -0.000 0.000 0.200 290 N C 0.901 176.146 175.510 -0.441 0.000 0.989 290 N CA 1.835 54.695 53.050 -0.317 0.000 0.907 290 N CB -0.182 38.023 38.487 -0.469 0.000 1.048 290 N HN 0.555 nan 8.380 nan 0.000 0.494 291 H N -1.619 117.435 119.070 -0.027 0.000 2.875 291 H HA 0.510 5.066 4.556 -0.000 0.000 0.305 291 H C 0.424 175.723 175.328 -0.047 0.000 1.379 291 H CA 0.382 56.413 56.048 -0.029 0.000 2.034 291 H CB -0.023 29.726 29.762 -0.023 0.000 1.566 291 H HN 0.041 nan 8.280 nan 0.000 0.607 298 K N 0.330 120.720 120.400 -0.017 0.000 2.172 298 K HA 0.423 4.743 4.320 -0.000 0.000 0.276 298 K C -1.589 174.990 176.600 -0.036 0.000 1.013 298 K CA -0.272 56.024 56.287 0.014 0.000 0.913 298 K CB 0.664 33.137 32.500 -0.046 0.000 1.055 298 K HN 0.262 nan 8.250 nan 0.000 0.461 299 W N 4.781 126.047 121.300 -0.058 0.000 2.316 299 W HA 0.352 5.012 4.660 -0.000 0.000 0.311 299 W C -0.302 176.139 176.519 -0.131 0.000 1.217 299 W CA -0.278 57.041 57.345 -0.043 0.000 1.199 299 W CB 0.551 30.020 29.460 0.015 0.000 1.202 299 W HN 0.285 nan 8.180 nan 0.000 0.528 300 I N 5.443 126.046 120.570 0.055 0.000 2.355 300 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 300 I C -0.380 175.734 176.117 -0.005 0.000 0.999 300 I CA -0.900 60.383 61.300 -0.028 0.000 1.163 300 I CB 0.776 38.738 38.000 -0.064 0.000 1.316 300 I HN 0.076 nan 8.210 nan 0.000 0.454 301 L N 6.780 127.949 121.223 -0.089 0.000 2.328 301 L HA 0.414 4.754 4.340 -0.000 0.000 0.280 301 L C 1.014 177.880 176.870 -0.007 0.000 1.111 301 L CA -0.290 54.457 54.840 -0.156 0.000 0.909 301 L CB 0.237 42.014 42.059 -0.470 0.000 1.277 301 L HN 0.723 nan 8.230 nan 0.000 0.433 302 G N 1.144 109.966 108.800 0.038 0.000 2.504 302 G HA2 0.044 4.004 3.960 -0.000 0.000 0.257 302 G HA3 0.044 4.004 3.960 -0.000 0.000 0.257 302 G C 0.440 175.385 174.900 0.075 0.000 1.451 302 G CA -0.304 44.833 45.100 0.062 0.000 1.059 302 G HN 0.547 nan 8.290 nan 0.000 0.550 303 D N -0.963 119.471 120.400 0.057 0.000 2.348 303 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 303 D C 2.546 178.856 176.300 0.017 0.000 0.970 303 D CA 0.220 54.223 54.000 0.006 0.000 0.889 303 D CB 0.164 41.025 40.800 0.102 0.000 0.912 303 D HN 0.046 nan 8.370 nan 0.000 0.524 304 V N 0.346 120.287 119.914 0.045 0.000 2.358 304 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 304 V C 1.977 178.095 176.094 0.039 0.000 1.047 304 V CA 1.182 63.493 62.300 0.018 0.000 1.035 304 V CB -0.362 31.451 31.823 -0.018 0.000 0.658 304 V HN 0.090 nan 8.190 nan 0.000 0.452 305 F N -0.050 119.869 119.950 -0.053 0.000 2.219 305 F HA 0.065 4.592 4.527 -0.000 0.000 0.294 305 F C 2.098 177.923 175.800 0.042 0.000 1.086 305 F CA 1.200 59.201 58.000 0.003 0.000 1.330 305 F CB 0.001 38.956 39.000 -0.074 0.000 1.047 305 F HN 0.009 nan 8.300 nan 0.000 0.495 306 I N -0.186 120.488 120.570 0.172 0.000 2.454 306 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 306 I C 2.368 178.430 176.117 -0.090 0.000 1.156 306 I CA 1.134 62.461 61.300 0.045 0.000 1.433 306 I CB -0.532 37.461 38.000 -0.013 0.000 1.082 306 I HN 0.093 nan 8.210 nan 0.000 0.432 307 R N 0.489 120.914 120.500 -0.126 0.000 2.148 307 R HA -0.099 4.241 4.340 -0.000 0.000 0.223 307 R C 1.913 178.104 176.300 -0.182 0.000 1.088 307 R CA 0.856 56.853 56.100 -0.172 0.000 0.985 307 R CB 0.138 30.369 30.300 -0.115 0.000 0.880 307 R HN 0.308 nan 8.270 nan 0.000 0.451 308 E N -0.955 119.075 120.200 -0.283 0.000 2.340 308 E HA -0.000 4.349 4.350 -0.000 0.000 0.194 308 E C -0.479 175.648 176.600 -0.790 0.000 0.996 308 E CA 0.648 56.710 56.400 -0.563 0.000 0.869 308 E CB 0.490 29.748 29.700 -0.738 0.000 0.835 308 E HN 0.189 nan 8.360 nan 0.000 0.493 309 Y N -0.218 120.000 120.300 -0.136 0.000 2.322 309 Y HA 0.173 4.723 4.550 -0.000 0.000 0.324 309 Y C -0.633 175.260 175.900 -0.011 0.000 1.027 309 Y CA -1.412 56.639 58.100 -0.081 0.000 1.179 309 Y CB 0.608 38.948 38.460 -0.200 0.000 1.136 309 Y HN -0.103 nan 8.280 nan 0.000 0.449 310 Y N 3.264 123.604 120.300 0.067 0.000 2.677 310 Y HA 0.247 4.797 4.550 -0.000 0.000 0.335 310 Y C -0.071 175.743 175.900 -0.142 0.000 1.162 310 Y CA 0.092 58.211 58.100 0.032 0.000 1.483 310 Y CB 0.296 38.830 38.460 0.124 0.000 1.209 310 Y HN 0.534 nan 8.280 nan 0.000 0.528 311 S N 5.108 120.463 115.700 -0.575 0.000 2.475 311 S HA 0.700 5.170 4.470 -0.000 0.000 0.298 311 S C -0.951 173.079 174.600 -0.949 0.000 1.119 311 S CA -0.932 56.834 58.200 -0.723 0.000 1.085 311 S CB 1.867 64.695 63.200 -0.620 0.000 1.028 311 S HN 0.456 nan 8.310 nan 0.000 0.489 312 V N 3.301 122.602 119.914 -1.021 0.000 2.483 312 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 312 V C -1.510 174.037 176.094 -0.912 0.000 1.027 312 V CA -0.639 61.210 62.300 -0.751 0.000 0.855 312 V CB 1.026 32.565 31.823 -0.474 0.000 0.995 312 V HN 0.835 nan 8.190 nan 0.000 0.424 313 F N 3.045 122.429 119.950 -0.943 0.000 2.308 313 F HA 0.441 4.968 4.527 -0.000 0.000 0.370 313 F C 0.336 175.594 175.800 -0.903 0.000 1.100 313 F CA -0.828 56.294 58.000 -1.463 0.000 1.108 313 F CB 0.931 38.229 39.000 -2.836 0.000 1.293 313 F HN 0.372 nan 8.300 nan 0.000 0.478 314 D N 3.270 123.597 120.400 -0.121 0.000 2.412 314 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 314 D C 1.073 177.577 176.300 0.340 0.000 1.093 314 D CA -0.203 53.877 54.000 0.133 0.000 0.850 314 D CB 0.892 41.805 40.800 0.189 0.000 1.046 314 D HN 0.327 nan 8.370 nan 0.000 0.507 315 R N 2.743 123.464 120.500 0.368 0.000 2.127 315 R HA 0.059 4.399 4.340 -0.000 0.000 0.217 315 R C 1.741 178.225 176.300 0.306 0.000 1.074 315 R CA 0.802 57.153 56.100 0.418 0.000 0.991 315 R CB -0.603 29.990 30.300 0.489 0.000 0.895 315 R HN 0.518 nan 8.270 nan 0.000 0.450 316 A N 1.766 124.732 122.820 0.243 0.000 1.917 316 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 316 A C 1.505 179.172 177.584 0.138 0.000 1.182 316 A CA 1.762 53.897 52.037 0.163 0.000 0.633 316 A CB -0.194 18.877 19.000 0.118 0.000 0.819 316 A HN 0.302 nan 8.150 nan 0.000 0.448 317 N N -1.434 117.351 118.700 0.142 0.000 2.159 317 N HA 0.053 4.793 4.740 -0.000 0.000 0.217 317 N C -0.635 174.980 175.510 0.174 0.000 1.223 317 N CA 0.385 53.500 53.050 0.108 0.000 0.896 317 N CB 0.071 38.574 38.487 0.026 0.000 1.064 317 N HN 0.590 nan 8.380 nan 0.000 0.518 318 N N 0.800 119.667 118.700 0.278 0.000 2.738 318 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 318 N C -1.251 174.476 175.510 0.361 0.000 1.047 318 N CA 0.300 53.575 53.050 0.376 0.000 0.707 318 N CB -1.179 37.462 38.487 0.257 0.000 0.937 318 N HN 0.256 nan 8.380 nan 0.000 0.545 319 L N -0.072 121.375 121.223 0.375 0.000 2.334 319 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 319 L C 0.210 177.303 176.870 0.372 0.000 1.013 319 L CA -1.149 53.920 54.840 0.382 0.000 0.816 319 L CB 1.875 44.186 42.059 0.419 0.000 1.278 319 L HN -0.167 nan 8.230 nan 0.000 0.431 320 V N 1.421 121.460 119.914 0.208 0.000 2.334 320 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 320 V C 0.501 176.308 176.094 -0.478 0.000 1.016 320 V CA -0.518 61.668 62.300 -0.190 0.000 0.832 320 V CB 1.362 33.099 31.823 -0.145 0.000 0.999 320 V HN 0.867 nan 8.190 nan 0.000 0.439 321 G N 5.401 113.598 108.800 -1.005 0.000 2.325 321 G HA2 0.630 4.590 3.960 -0.000 0.000 0.298 321 G HA3 0.630 4.590 3.960 -0.000 0.000 0.298 321 G C -0.828 173.382 174.900 -1.150 0.000 1.134 321 G CA -0.363 43.592 45.100 -1.908 0.000 0.876 321 G HN 0.578 nan 8.290 nan 0.000 0.452 322 L N 1.591 122.303 121.223 -0.852 0.000 2.346 322 L HA 0.792 5.132 4.340 -0.000 0.000 0.276 322 L C 0.207 176.929 176.870 -0.247 0.000 1.006 322 L CA -0.745 53.813 54.840 -0.470 0.000 0.817 322 L CB 2.112 43.880 42.059 -0.485 0.000 1.272 322 L HN 0.676 nan 8.230 nan 0.000 0.421 323 A N 2.582 125.351 122.820 -0.085 0.000 2.606 323 A HA 0.467 4.787 4.320 -0.000 0.000 0.293 323 A C -1.087 176.661 177.584 0.273 0.000 1.082 323 A CA -0.781 51.247 52.037 -0.016 0.000 0.685 323 A CB 1.517 20.201 19.000 -0.527 0.000 1.284 323 A HN 0.630 nan 8.150 nan 0.000 0.408 324 K N 1.381 121.951 120.400 0.284 0.000 2.366 324 K HA 0.322 4.642 4.320 -0.000 0.000 0.279 324 K C 0.626 177.313 176.600 0.146 0.000 1.098 324 K CA 0.453 56.853 56.287 0.188 0.000 1.087 324 K CB 0.052 32.636 32.500 0.141 0.000 0.901 324 K HN 0.930 nan 8.250 nan 0.000 0.463 325 A N 4.604 127.468 122.820 0.073 0.000 2.561 325 A HA -0.025 4.295 4.320 -0.000 0.000 0.234 325 A C 0.413 178.043 177.584 0.077 0.000 1.055 325 A CA -0.290 51.840 52.037 0.154 0.000 0.756 325 A CB 0.091 19.184 19.000 0.155 0.000 0.986 325 A HN 0.781 nan 8.150 nan 0.000 0.505 326 I N 0.000 120.592 120.570 0.036 0.000 2.984 326 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 326 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 326 I CB 0.000 37.904 38.000 -0.159 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494