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 1vl2_1_D DATA FIRST_RESID 2 DATA SEQUENCE KEKVVLAYSG GLDTSVILKW LCEKGFDVIA YVANVGQKDD FVAIKEKALK DATA SEQUENCE TGASKVYVED LRREFVTDYI FTALLGNAMY EGRYLLGTAI ARPLIAKRQV DATA SEQUENCE EIAEKEGAQY VAHGATGKGN DQVRFELTYA ALNPNLKVIS PWKDPEFLAK DATA SEQUENCE FKGRTDLINY AMEKGIPIXX XXKRPYSEDE NLMHISHEAG KLEDPAHIPD DATA SEQUENCE EDVFTWTVSP KDAPDEETLL EIHFENGIPV KVVNLKDGTE KTDPLELFEY DATA SEQUENCE LNEVGAKNGV GRLDMVENRF IGIKSRGVYE TPGATILWIA HRDLEGITMD DATA SEQUENCE KEVMHLRDML APKFAELIYN GFWFSPEMEF LLAAFRKAQE NVTGKVTVSI DATA SEQUENCE YKGNVMPVAR YSPYSLYNXX XXXXXXXXGF DATDSKGFIN IHALRLKVHQ DATA SEQUENCE LVK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 3 E N 2.209 122.426 120.200 0.029 0.000 2.417 3 E HA 0.437 4.788 4.350 0.002 0.000 0.261 3 E C -0.195 176.533 176.600 0.214 0.000 1.000 3 E CA 0.382 56.870 56.400 0.147 0.000 0.919 3 E CB 0.044 29.858 29.700 0.190 0.000 0.955 3 E HN 0.482 nan 8.360 nan 0.000 0.455 4 K N 0.871 121.396 120.400 0.209 0.000 2.156 4 K HA 0.576 4.897 4.320 0.002 0.000 0.271 4 K C -0.838 175.862 176.600 0.165 0.000 0.995 4 K CA -0.583 55.797 56.287 0.155 0.000 0.890 4 K CB 2.056 34.611 32.500 0.092 0.000 1.073 4 K HN 0.431 nan 8.250 nan 0.000 0.454 5 V N 3.989 123.926 119.914 0.039 0.000 2.604 5 V HA 0.394 4.516 4.120 0.002 0.000 0.305 5 V C -1.142 174.917 176.094 -0.058 0.000 1.043 5 V CA -0.721 61.537 62.300 -0.071 0.000 0.888 5 V CB 1.918 33.515 31.823 -0.376 0.000 0.995 5 V HN 0.445 nan 8.190 nan 0.000 0.429 6 V N 7.829 127.703 119.914 -0.068 0.000 2.348 6 V HA 0.394 4.515 4.120 0.002 0.000 0.270 6 V C -0.110 175.965 176.094 -0.032 0.000 1.037 6 V CA -0.468 61.799 62.300 -0.054 0.000 0.872 6 V CB 1.139 32.891 31.823 -0.118 0.000 1.002 6 V HN 0.744 nan 8.190 nan 0.000 0.464 7 L N 5.579 126.816 121.223 0.023 0.000 2.275 7 L HA 0.764 5.105 4.340 0.002 0.000 0.288 7 L C 0.644 177.632 176.870 0.198 0.000 1.046 7 L CA -0.182 54.691 54.840 0.056 0.000 0.805 7 L CB 1.173 43.252 42.059 0.033 0.000 1.193 7 L HN 0.686 nan 8.230 nan 0.000 0.426 8 A N 5.266 128.212 122.820 0.209 0.000 2.444 8 A HA 0.215 4.536 4.320 0.002 0.000 0.287 8 A C -1.102 176.584 177.584 0.169 0.000 1.195 8 A CA 0.021 52.214 52.037 0.260 0.000 0.858 8 A CB -0.860 18.304 19.000 0.273 0.000 1.117 8 A HN 0.693 nan 8.150 nan 0.000 0.521 9 Y N 3.159 123.459 120.300 -0.000 0.000 2.328 9 Y HA 0.391 4.942 4.550 0.002 0.000 0.336 9 Y C 1.160 177.052 175.900 -0.012 0.000 0.960 9 Y CA -0.270 57.833 58.100 0.004 0.000 1.134 9 Y CB 1.859 40.335 38.460 0.027 0.000 1.166 9 Y HN 0.648 nan 8.280 nan 0.000 0.464 10 S N 2.527 117.947 115.700 -0.467 0.000 2.492 10 S HA 0.257 4.728 4.470 0.002 0.000 0.218 10 S C 1.539 175.845 174.600 -0.491 0.000 1.016 10 S CA 0.509 58.501 58.200 -0.346 0.000 0.916 10 S CB -0.020 63.057 63.200 -0.206 0.000 0.791 10 S HN 1.633 nan 8.310 nan 0.000 0.513 11 G N 0.661 108.827 108.800 -1.056 0.000 2.199 11 G HA2 -0.142 3.819 3.960 0.002 0.000 0.254 11 G HA3 -0.142 3.819 3.960 0.002 0.000 0.254 11 G C 0.585 175.299 174.900 -0.310 0.000 0.982 11 G CA 0.081 44.797 45.100 -0.641 0.000 0.632 11 G HN 1.085 nan 8.290 nan 0.000 0.529 12 G N -0.701 107.936 108.800 -0.271 0.000 2.611 12 G HA2 0.526 4.487 3.960 0.002 0.000 0.273 12 G HA3 0.526 4.487 3.960 0.002 0.000 0.273 12 G C 1.206 176.062 174.900 -0.073 0.000 1.305 12 G CA 0.218 45.242 45.100 -0.127 0.000 1.010 12 G HN 0.911 nan 8.290 nan 0.000 0.509 13 L N -0.587 120.624 121.223 -0.020 0.000 1.994 13 L HA -0.019 4.322 4.340 0.002 0.000 0.208 13 L C 2.282 179.167 176.870 0.026 0.000 1.071 13 L CA 2.371 57.220 54.840 0.015 0.000 0.745 13 L CB -0.676 41.398 42.059 0.024 0.000 0.892 13 L HN 0.513 nan 8.230 nan 0.000 0.431 14 D N -0.617 119.818 120.400 0.057 0.000 2.103 14 D HA -0.209 4.432 4.640 0.002 0.000 0.190 14 D C 2.198 178.508 176.300 0.016 0.000 0.997 14 D CA 2.341 56.404 54.000 0.105 0.000 0.833 14 D CB -0.592 40.370 40.800 0.270 0.000 0.961 14 D HN 0.581 nan 8.370 nan 0.000 0.447 15 T N -2.394 112.164 114.554 0.006 0.000 3.023 15 T HA 0.025 4.376 4.350 0.002 0.000 0.266 15 T C 2.041 176.864 174.700 0.205 0.000 1.093 15 T CA 0.939 63.062 62.100 0.037 0.000 1.129 15 T CB -0.125 68.726 68.868 -0.029 0.000 0.899 15 T HN -0.100 nan 8.240 nan 0.000 0.491 16 S N 1.177 116.986 115.700 0.182 0.000 2.371 16 S HA -0.004 4.467 4.470 0.002 0.000 0.224 16 S C 2.212 176.935 174.600 0.205 0.000 1.029 16 S CA 0.870 59.260 58.200 0.317 0.000 0.978 16 S CB -0.546 62.783 63.200 0.216 0.000 0.833 16 S HN 0.369 nan 8.310 nan 0.000 0.466 17 V N 2.302 122.284 119.914 0.114 0.000 2.287 17 V HA -0.201 3.920 4.120 0.002 0.000 0.248 17 V C 2.070 178.239 176.094 0.125 0.000 1.053 17 V CA 1.677 64.029 62.300 0.087 0.000 1.027 17 V CB -0.637 31.066 31.823 -0.201 0.000 0.646 17 V HN 0.447 nan 8.190 nan 0.000 0.447 18 I N -0.788 119.805 120.570 0.039 0.000 2.226 18 I HA -0.260 3.912 4.170 0.002 0.000 0.245 18 I C 2.392 178.614 176.117 0.175 0.000 1.100 18 I CA 1.390 62.721 61.300 0.052 0.000 1.374 18 I CB -0.283 37.616 38.000 -0.169 0.000 1.057 18 I HN 0.290 nan 8.210 nan 0.000 0.413 19 L N 0.902 122.218 121.223 0.156 0.000 2.013 19 L HA -0.297 4.044 4.340 0.002 0.000 0.212 19 L C 2.655 179.619 176.870 0.156 0.000 1.073 19 L CA 1.769 56.676 54.840 0.110 0.000 0.753 19 L CB -0.262 41.822 42.059 0.043 0.000 0.890 19 L HN 0.174 nan 8.230 nan 0.000 0.432 20 K N -0.492 120.042 120.400 0.225 0.000 2.026 20 K HA -0.275 4.046 4.320 0.002 0.000 0.208 20 K C 1.784 178.600 176.600 0.360 0.000 1.048 20 K CA 1.861 58.301 56.287 0.256 0.000 0.929 20 K CB -0.877 31.797 32.500 0.291 0.000 0.713 20 K HN 0.414 nan 8.250 nan 0.000 0.439 21 W N 1.111 122.562 121.300 0.251 0.000 2.335 21 W HA -0.156 4.505 4.660 0.002 0.000 0.311 21 W C 1.604 178.231 176.519 0.181 0.000 1.213 21 W CA 1.956 59.450 57.345 0.248 0.000 1.274 21 W CB -0.398 29.193 29.460 0.218 0.000 1.148 21 W HN 0.091 nan 8.180 nan 0.000 0.498 22 L N -0.933 120.450 121.223 0.267 0.000 2.046 22 L HA -0.290 4.051 4.340 0.002 0.000 0.208 22 L C 2.530 179.513 176.870 0.189 0.000 1.077 22 L CA 1.458 56.394 54.840 0.159 0.000 0.747 22 L CB -1.251 40.818 42.059 0.016 0.000 0.896 22 L HN 0.002 nan 8.230 nan 0.000 0.432 23 C N -0.320 119.056 119.300 0.127 0.000 2.413 23 C HA -0.171 4.290 4.460 0.002 0.000 0.276 23 C C 2.965 177.970 174.990 0.024 0.000 1.248 23 C CA 0.999 60.062 59.018 0.076 0.000 1.742 23 C CB -0.684 27.093 27.740 0.062 0.000 2.017 23 C HN 0.493 nan 8.230 nan 0.000 0.481 24 E N 0.114 120.333 120.200 0.031 0.000 2.204 24 E HA -0.183 4.168 4.350 0.002 0.000 0.195 24 E C 1.834 178.361 176.600 -0.122 0.000 0.990 24 E CA 0.835 57.223 56.400 -0.020 0.000 0.821 24 E CB -0.312 29.415 29.700 0.046 0.000 0.750 24 E HN 0.720 nan 8.360 nan 0.000 0.477 25 K N -1.226 119.064 120.400 -0.184 0.000 2.487 25 K HA 0.128 4.449 4.320 0.002 0.000 0.192 25 K C 1.314 177.692 176.600 -0.370 0.000 1.027 25 K CA 0.516 56.626 56.287 -0.294 0.000 1.054 25 K CB 0.490 32.796 32.500 -0.324 0.000 0.824 25 K HN 0.349 nan 8.250 nan 0.000 0.510 26 G N 1.113 109.768 108.800 -0.242 0.000 2.141 26 G HA2 -0.242 3.719 3.960 0.002 0.000 0.231 26 G HA3 -0.242 3.719 3.960 0.002 0.000 0.231 26 G C -0.123 174.611 174.900 -0.276 0.000 0.984 26 G CA -0.498 44.453 45.100 -0.247 0.000 0.660 26 G HN 0.145 nan 8.290 nan 0.000 0.525 27 F N 1.168 121.031 119.950 -0.145 0.000 2.399 27 F HA 0.470 4.998 4.527 0.002 0.000 0.342 27 F C 0.798 176.544 175.800 -0.090 0.000 1.106 27 F CA -0.625 57.288 58.000 -0.145 0.000 1.196 27 F CB 0.902 39.785 39.000 -0.195 0.000 1.163 27 F HN 0.013 nan 8.300 nan 0.000 0.547 28 D N 2.767 123.249 120.400 0.136 0.000 2.336 28 D HA 0.201 4.842 4.640 0.002 0.000 0.249 28 D C -0.886 175.460 176.300 0.077 0.000 1.213 28 D CA -0.027 54.021 54.000 0.079 0.000 0.870 28 D CB 0.674 41.509 40.800 0.058 0.000 1.076 28 D HN 0.146 nan 8.370 nan 0.000 0.483 29 V N 5.928 125.870 119.914 0.047 0.000 2.364 29 V HA 0.280 4.401 4.120 0.002 0.000 0.272 29 V C 0.717 176.820 176.094 0.014 0.000 1.036 29 V CA -0.744 61.562 62.300 0.010 0.000 0.880 29 V CB 0.970 32.785 31.823 -0.012 0.000 0.991 29 V HN 0.407 nan 8.190 nan 0.000 0.460 30 I N 4.511 125.101 120.570 0.033 0.000 2.352 30 I HA 0.496 4.668 4.170 0.002 0.000 0.290 30 I C 0.757 176.923 176.117 0.081 0.000 1.036 30 I CA 0.166 61.516 61.300 0.082 0.000 1.336 30 I CB 1.230 39.300 38.000 0.117 0.000 1.407 30 I HN 0.676 nan 8.210 nan 0.000 0.497 31 A N 6.893 129.756 122.820 0.072 0.000 2.289 31 A HA 0.415 4.737 4.320 0.002 0.000 0.298 31 A C -1.037 176.694 177.584 0.245 0.000 1.208 31 A CA -0.247 51.827 52.037 0.062 0.000 0.845 31 A CB 0.176 19.056 19.000 -0.201 0.000 1.125 31 A HN 0.624 nan 8.150 nan 0.000 0.517 32 Y N 3.127 123.512 120.300 0.143 0.000 2.334 32 Y HA 0.551 5.102 4.550 0.002 0.000 0.336 32 Y C -1.175 174.831 175.900 0.178 0.000 0.960 32 Y CA -1.168 57.017 58.100 0.143 0.000 1.164 32 Y CB 1.439 39.927 38.460 0.046 0.000 1.155 32 Y HN 0.356 nan 8.280 nan 0.000 0.478 33 V N 6.774 126.588 119.914 -0.166 0.000 2.313 33 V HA 0.694 4.815 4.120 0.002 0.000 0.278 33 V C -0.111 175.735 176.094 -0.412 0.000 1.017 33 V CA -0.601 61.581 62.300 -0.196 0.000 0.823 33 V CB 0.757 32.631 31.823 0.085 0.000 1.010 33 V HN 0.976 nan 8.190 nan 0.000 0.443 34 A N 4.085 126.576 122.820 -0.549 0.000 2.260 34 A HA 0.598 4.919 4.320 0.002 0.000 0.308 34 A C 0.076 177.469 177.584 -0.318 0.000 1.254 34 A CA -0.434 51.340 52.037 -0.438 0.000 0.874 34 A CB 0.304 19.044 19.000 -0.432 0.000 1.153 34 A HN 0.725 nan 8.150 nan 0.000 0.527 35 N N 2.613 121.058 118.700 -0.425 0.000 2.500 35 N HA 0.249 4.990 4.740 0.002 0.000 0.236 35 N C 0.090 175.470 175.510 -0.215 0.000 1.022 35 N CA -0.254 52.519 53.050 -0.462 0.000 0.935 35 N CB 1.068 39.033 38.487 -0.869 0.000 1.147 35 N HN 0.561 nan 8.380 nan 0.000 0.512 36 V N 1.138 120.964 119.914 -0.146 0.000 3.121 36 V HA 0.565 4.686 4.120 0.002 0.000 0.344 36 V C 1.148 177.255 176.094 0.022 0.000 1.390 36 V CA 0.099 62.291 62.300 -0.180 0.000 1.177 36 V CB -0.193 31.314 31.823 -0.527 0.000 1.163 36 V HN 0.646 nan 8.190 nan 0.000 0.484 37 G N 0.219 109.071 108.800 0.086 0.000 2.179 37 G HA2 -0.205 3.756 3.960 0.002 0.000 0.220 37 G HA3 -0.205 3.756 3.960 0.002 0.000 0.220 37 G C 0.210 175.159 174.900 0.082 0.000 0.990 37 G CA 0.082 45.260 45.100 0.129 0.000 0.646 37 G HN 0.969 nan 8.290 nan 0.000 0.517 38 Q N 0.449 120.305 119.800 0.094 0.000 2.443 38 Q HA 0.393 4.734 4.340 0.002 0.000 0.232 38 Q C -0.267 175.727 176.000 -0.010 0.000 1.026 38 Q CA -0.096 55.718 55.803 0.019 0.000 0.924 38 Q CB 0.701 29.448 28.738 0.016 0.000 1.256 38 Q HN 0.108 nan 8.270 nan 0.000 0.519 39 K N 2.473 122.810 120.400 -0.105 0.000 2.751 39 K HA 0.273 4.594 4.320 0.002 0.000 0.252 39 K C -1.001 175.457 176.600 -0.236 0.000 1.277 39 K CA -0.040 56.161 56.287 -0.143 0.000 1.226 39 K CB -0.251 32.166 32.500 -0.138 0.000 1.658 39 K HN 0.472 nan 8.250 nan 0.000 0.303 40 D N 0.228 120.364 120.400 -0.440 0.000 2.340 40 D HA 0.073 4.714 4.640 0.002 0.000 0.243 40 D C -0.488 175.335 176.300 -0.795 0.000 0.988 40 D CA -0.491 53.129 54.000 -0.635 0.000 0.959 40 D CB 1.380 41.737 40.800 -0.738 0.000 1.226 40 D HN 0.033 nan 8.370 nan 0.000 0.509 41 D N 0.888 120.982 120.400 -0.509 0.000 2.494 41 D HA 0.072 4.713 4.640 0.002 0.000 0.217 41 D C 0.458 176.588 176.300 -0.283 0.000 1.153 41 D CA -0.365 53.439 54.000 -0.327 0.000 0.954 41 D CB -0.238 40.469 40.800 -0.155 0.000 1.034 41 D HN 0.138 nan 8.370 nan 0.000 0.518 42 F N 1.743 121.692 119.950 -0.003 0.000 2.333 42 F HA -0.140 4.388 4.527 0.002 0.000 0.300 42 F C 2.349 178.162 175.800 0.021 0.000 1.083 42 F CA 0.255 58.260 58.000 0.007 0.000 1.395 42 F CB -0.453 38.549 39.000 0.003 0.000 1.056 42 F HN 0.259 nan 8.300 nan 0.000 0.529 43 V N -0.066 119.936 119.914 0.147 0.000 2.358 43 V HA -0.267 3.854 4.120 0.002 0.000 0.246 43 V C 2.614 178.749 176.094 0.069 0.000 1.047 43 V CA 1.670 64.027 62.300 0.096 0.000 1.035 43 V CB -1.330 30.531 31.823 0.064 0.000 0.658 43 V HN 0.348 nan 8.190 nan 0.000 0.452 44 A N 0.138 122.982 122.820 0.039 0.000 1.877 44 A HA -0.194 4.127 4.320 0.002 0.000 0.216 44 A C 2.191 179.814 177.584 0.065 0.000 1.186 44 A CA 2.054 54.109 52.037 0.030 0.000 0.620 44 A CB -0.597 18.399 19.000 -0.007 0.000 0.822 44 A HN 0.488 nan 8.150 nan 0.000 0.443 45 I N -0.433 120.187 120.570 0.083 0.000 2.208 45 I HA -0.300 3.871 4.170 0.002 0.000 0.245 45 I C 2.544 178.793 176.117 0.220 0.000 1.097 45 I CA 1.978 63.379 61.300 0.168 0.000 1.363 45 I CB -0.260 37.836 38.000 0.161 0.000 1.051 45 I HN 0.430 nan 8.210 nan 0.000 0.413 46 K N 1.022 121.523 120.400 0.167 0.000 2.032 46 K HA -0.224 4.097 4.320 0.002 0.000 0.209 46 K C 2.188 178.828 176.600 0.067 0.000 1.048 46 K CA 2.002 58.357 56.287 0.114 0.000 0.927 46 K CB -0.051 32.503 32.500 0.089 0.000 0.712 46 K HN 0.110 nan 8.250 nan 0.000 0.441 47 E N 0.456 120.694 120.200 0.063 0.000 2.051 47 E HA -0.186 4.166 4.350 0.002 0.000 0.192 47 E C 1.928 178.551 176.600 0.039 0.000 0.991 47 E CA 1.622 58.045 56.400 0.038 0.000 0.799 47 E CB -0.231 29.489 29.700 0.033 0.000 0.748 47 E HN 0.469 nan 8.360 nan 0.000 0.449 48 K N 0.191 120.633 120.400 0.070 0.000 2.074 48 K HA -0.192 4.129 4.320 0.002 0.000 0.209 48 K C 2.293 178.923 176.600 0.050 0.000 1.048 48 K CA 1.406 57.745 56.287 0.086 0.000 0.926 48 K CB -0.392 32.196 32.500 0.147 0.000 0.713 48 K HN 0.231 nan 8.250 nan 0.000 0.444 49 A N 1.247 124.068 122.820 0.003 0.000 1.883 49 A HA -0.172 4.149 4.320 0.002 0.000 0.217 49 A C 2.151 179.647 177.584 -0.146 0.000 1.186 49 A CA 1.600 53.483 52.037 -0.257 0.000 0.624 49 A CB -0.723 18.061 19.000 -0.360 0.000 0.822 49 A HN 0.344 nan 8.150 nan 0.000 0.444 50 L N -0.806 120.376 121.223 -0.069 0.000 2.017 50 L HA -0.198 4.143 4.340 0.002 0.000 0.208 50 L C 2.857 179.709 176.870 -0.029 0.000 1.073 50 L CA 1.796 56.609 54.840 -0.044 0.000 0.745 50 L CB -0.477 41.568 42.059 -0.023 0.000 0.894 50 L HN 0.292 nan 8.230 nan 0.000 0.432 51 K N -0.923 119.468 120.400 -0.014 0.000 2.211 51 K HA -0.101 4.221 4.320 0.002 0.000 0.203 51 K C 2.033 178.630 176.600 -0.005 0.000 1.050 51 K CA 1.428 57.712 56.287 -0.005 0.000 0.945 51 K CB -0.609 31.895 32.500 0.007 0.000 0.732 51 K HN 0.463 nan 8.250 nan 0.000 0.451 52 T N -1.607 112.941 114.554 -0.010 0.000 3.023 52 T HA 0.137 4.488 4.350 0.002 0.000 0.266 52 T C 1.342 176.038 174.700 -0.007 0.000 1.093 52 T CA 1.186 63.286 62.100 0.001 0.000 1.129 52 T CB 0.287 69.164 68.868 0.015 0.000 0.899 52 T HN 0.589 nan 8.240 nan 0.000 0.491 53 G N 0.451 109.234 108.800 -0.027 0.000 2.902 53 G HA2 0.157 4.118 3.960 0.002 0.000 0.215 53 G HA3 0.157 4.118 3.960 0.002 0.000 0.215 53 G C 0.212 175.094 174.900 -0.030 0.000 0.976 53 G CA -0.248 44.841 45.100 -0.018 0.000 0.794 53 G HN 0.675 nan 8.290 nan 0.000 0.557 54 A N 1.293 124.074 122.820 -0.064 0.000 2.488 54 A HA 0.612 4.933 4.320 0.002 0.000 0.249 54 A C 1.806 179.372 177.584 -0.029 0.000 1.083 54 A CA 1.219 53.219 52.037 -0.061 0.000 0.768 54 A CB 0.472 19.404 19.000 -0.112 0.000 1.017 54 A HN 1.529 nan 8.150 nan 0.000 0.496 55 S N 1.926 117.622 115.700 -0.007 0.000 2.383 55 S HA -0.024 4.447 4.470 0.002 0.000 0.227 55 S C 0.731 175.331 174.600 -0.000 0.000 1.026 55 S CA 1.462 59.663 58.200 0.001 0.000 0.981 55 S CB -0.113 63.096 63.200 0.016 0.000 0.818 55 S HN 0.781 nan 8.310 nan 0.000 0.472 56 K N -0.352 120.055 120.400 0.013 0.000 2.532 56 K HA 0.619 4.940 4.320 0.002 0.000 0.265 56 K C -2.196 174.424 176.600 0.033 0.000 0.948 56 K CA -0.770 55.519 56.287 0.004 0.000 0.842 56 K CB 2.458 34.975 32.500 0.028 0.000 1.392 56 K HN 0.041 nan 8.250 nan 0.000 0.436 57 V N 3.148 123.056 119.914 -0.011 0.000 2.588 57 V HA 0.415 4.536 4.120 0.002 0.000 0.304 57 V C -1.420 174.691 176.094 0.028 0.000 1.042 57 V CA -0.812 61.522 62.300 0.056 0.000 0.877 57 V CB 1.340 33.179 31.823 0.027 0.000 0.996 57 V HN 0.633 nan 8.190 nan 0.000 0.425 58 Y N 2.956 123.308 120.300 0.088 0.000 2.335 58 Y HA 0.586 5.137 4.550 0.002 0.000 0.339 58 Y C 0.101 176.062 175.900 0.101 0.000 0.987 58 Y CA -0.694 57.470 58.100 0.107 0.000 1.140 58 Y CB 1.948 40.505 38.460 0.162 0.000 1.173 58 Y HN 0.375 nan 8.280 nan 0.000 0.486 59 V N 4.744 124.747 119.914 0.150 0.000 2.334 59 V HA 0.336 4.457 4.120 0.002 0.000 0.281 59 V C -0.473 175.623 176.094 0.002 0.000 1.016 59 V CA -0.842 61.480 62.300 0.037 0.000 0.832 59 V CB 1.091 32.913 31.823 -0.002 0.000 0.999 59 V HN 0.590 nan 8.190 nan 0.000 0.439 60 E N 2.830 123.013 120.200 -0.028 0.000 2.145 60 E HA 0.285 4.636 4.350 0.002 0.000 0.270 60 E C -0.865 175.660 176.600 -0.125 0.000 0.906 60 E CA -0.587 55.819 56.400 0.010 0.000 0.761 60 E CB 2.186 31.986 29.700 0.168 0.000 1.116 60 E HN 0.598 nan 8.360 nan 0.000 0.408 61 D N 3.924 124.264 120.400 -0.100 0.000 2.393 61 D HA 0.124 4.765 4.640 0.002 0.000 0.232 61 D C 0.213 176.477 176.300 -0.059 0.000 1.192 61 D CA -0.201 53.727 54.000 -0.120 0.000 0.882 61 D CB 0.340 41.093 40.800 -0.079 0.000 1.038 61 D HN 0.376 nan 8.370 nan 0.000 0.499 62 L N 3.554 124.729 121.223 -0.079 0.000 2.728 62 L HA 0.256 4.598 4.340 0.002 0.000 0.238 62 L C 2.183 179.053 176.870 -0.001 0.000 1.143 62 L CA -0.297 54.515 54.840 -0.048 0.000 0.937 62 L CB 0.235 42.230 42.059 -0.106 0.000 1.225 62 L HN 0.185 nan 8.230 nan 0.000 0.507 63 R N 0.540 121.052 120.500 0.020 0.000 2.083 63 R HA -0.192 4.150 4.340 0.002 0.000 0.237 63 R C 2.296 178.642 176.300 0.077 0.000 1.137 63 R CA 1.662 57.821 56.100 0.099 0.000 0.951 63 R CB -0.260 30.093 30.300 0.088 0.000 0.851 63 R HN 0.272 nan 8.270 nan 0.000 0.434 64 R N 1.079 121.602 120.500 0.038 0.000 2.075 64 R HA -0.162 4.179 4.340 0.002 0.000 0.232 64 R C 2.109 178.406 176.300 -0.005 0.000 1.126 64 R CA 1.742 57.845 56.100 0.005 0.000 0.963 64 R CB -0.095 30.218 30.300 0.021 0.000 0.858 64 R HN 0.257 nan 8.270 nan 0.000 0.435 65 E N -0.387 119.843 120.200 0.050 0.000 2.110 65 E HA -0.228 4.123 4.350 0.002 0.000 0.193 65 E C 1.703 178.418 176.600 0.191 0.000 0.988 65 E CA 1.189 57.655 56.400 0.110 0.000 0.804 65 E CB -0.212 29.561 29.700 0.123 0.000 0.745 65 E HN 0.313 nan 8.360 nan 0.000 0.458 66 F N 1.028 120.927 119.950 -0.084 0.000 2.095 66 F HA -0.222 4.306 4.527 0.002 0.000 0.298 66 F C 1.978 177.670 175.800 -0.181 0.000 1.104 66 F CA 1.302 59.213 58.000 -0.149 0.000 1.232 66 F CB -0.787 38.086 39.000 -0.211 0.000 0.987 66 F HN -0.100 nan 8.300 nan 0.000 0.475 67 V N 0.319 119.995 119.914 -0.398 0.000 2.261 67 V HA -0.308 3.813 4.120 0.002 0.000 0.246 67 V C 2.580 178.123 176.094 -0.918 0.000 1.047 67 V CA 2.621 64.418 62.300 -0.838 0.000 1.015 67 V CB -1.453 29.915 31.823 -0.758 0.000 0.642 67 V HN 0.578 nan 8.190 nan 0.000 0.446 68 T N -2.458 111.794 114.554 -0.502 0.000 2.942 68 T HA -0.098 4.253 4.350 0.002 0.000 0.265 68 T C 1.235 175.914 174.700 -0.035 0.000 1.062 68 T CA 1.458 63.369 62.100 -0.315 0.000 1.139 68 T CB -0.208 68.625 68.868 -0.059 0.000 0.883 68 T HN 0.413 nan 8.240 nan 0.000 0.468 69 D N -0.795 119.631 120.400 0.043 0.000 2.441 69 D HA 0.273 4.914 4.640 0.002 0.000 0.210 69 D C 0.493 176.704 176.300 -0.148 0.000 1.102 69 D CA 0.118 54.135 54.000 0.028 0.000 0.840 69 D CB 0.322 41.163 40.800 0.069 0.000 0.990 69 D HN 0.462 nan 8.370 nan 0.000 0.505 70 Y N -0.389 119.972 120.300 0.102 0.000 2.886 70 Y HA 0.312 4.863 4.550 0.002 0.000 0.244 70 Y C 2.033 178.020 175.900 0.145 0.000 1.017 70 Y CA -0.260 57.913 58.100 0.123 0.000 1.389 70 Y CB 0.067 38.486 38.460 -0.069 0.000 1.477 70 Y HN -0.231 nan 8.280 nan 0.000 0.466 71 I N -0.230 120.355 120.570 0.025 0.000 2.179 71 I HA -0.295 3.876 4.170 0.002 0.000 0.242 71 I C 1.714 178.014 176.117 0.305 0.000 1.088 71 I CA 1.522 62.833 61.300 0.017 0.000 1.357 71 I CB -0.356 37.355 38.000 -0.481 0.000 1.051 71 I HN 0.148 nan 8.210 nan 0.000 0.409 72 F N 0.989 120.945 119.950 0.011 0.000 2.365 72 F HA -0.120 4.408 4.527 0.002 0.000 0.300 72 F C 2.692 178.491 175.800 -0.001 0.000 1.090 72 F CA 0.970 58.964 58.000 -0.009 0.000 1.408 72 F CB -1.820 37.175 39.000 -0.009 0.000 1.060 72 F HN 0.066 nan 8.300 nan 0.000 0.534 73 T N -0.037 114.677 114.554 0.267 0.000 2.812 73 T HA -0.066 4.285 4.350 0.002 0.000 0.264 73 T C 2.360 177.212 174.700 0.253 0.000 1.042 73 T CA 1.252 63.472 62.100 0.200 0.000 1.140 73 T CB -0.482 68.493 68.868 0.179 0.000 0.870 73 T HN 0.229 nan 8.240 nan 0.000 0.445 74 A N 1.489 124.518 122.820 0.347 0.000 1.940 74 A HA -0.036 4.285 4.320 0.002 0.000 0.219 74 A C 2.199 179.881 177.584 0.164 0.000 1.176 74 A CA 1.206 53.481 52.037 0.397 0.000 0.631 74 A CB -0.828 18.485 19.000 0.521 0.000 0.814 74 A HN 0.404 nan 8.150 nan 0.000 0.446 75 L N -0.053 121.029 121.223 -0.234 0.000 2.187 75 L HA -0.120 4.221 4.340 0.002 0.000 0.213 75 L C 2.135 178.618 176.870 -0.644 0.000 1.100 75 L CA 1.489 55.775 54.840 -0.924 0.000 0.765 75 L CB -0.553 41.035 42.059 -0.785 0.000 0.904 75 L HN 0.428 nan 8.230 nan 0.000 0.437 76 L N -0.753 120.314 121.223 -0.260 0.000 2.127 76 L HA -0.142 4.199 4.340 0.002 0.000 0.211 76 L C 2.048 178.812 176.870 -0.177 0.000 1.089 76 L CA 1.264 56.001 54.840 -0.173 0.000 0.757 76 L CB -1.020 41.007 42.059 -0.052 0.000 0.899 76 L HN 0.493 nan 8.230 nan 0.000 0.434 77 G N -1.897 106.826 108.800 -0.128 0.000 3.393 77 G HA2 0.012 3.973 3.960 0.002 0.000 0.255 77 G HA3 0.012 3.973 3.960 0.002 0.000 0.255 77 G C 0.321 175.212 174.900 -0.015 0.000 1.097 77 G CA -0.351 44.661 45.100 -0.147 0.000 0.780 77 G HN 0.364 nan 8.290 nan 0.000 0.540 78 N N 0.219 118.825 118.700 -0.157 0.000 2.707 78 N HA -0.185 4.556 4.740 0.002 0.000 0.253 78 N C 0.753 176.395 175.510 0.220 0.000 0.998 78 N CA 0.821 53.730 53.050 -0.235 0.000 0.751 78 N CB -1.166 37.296 38.487 -0.042 0.000 0.920 78 N HN 0.626 nan 8.380 nan 0.000 0.539 79 A N 0.472 123.545 122.820 0.421 0.000 2.548 79 A HA 0.353 4.674 4.320 0.002 0.000 0.247 79 A C 0.731 178.649 177.584 0.558 0.000 1.067 79 A CA 0.508 52.879 52.037 0.557 0.000 0.757 79 A CB 0.255 19.564 19.000 0.515 0.000 0.996 79 A HN 0.383 nan 8.150 nan 0.000 0.504 80 M N 2.817 122.639 119.600 0.371 0.000 2.183 80 M HA 0.189 4.670 4.480 0.002 0.000 0.277 80 M C -1.341 175.108 176.300 0.250 0.000 0.995 80 M CA -0.309 55.150 55.300 0.265 0.000 0.969 80 M CB 2.047 34.790 32.600 0.238 0.000 1.659 80 M HN 0.773 nan 8.290 nan 0.000 0.462 81 Y N 3.511 123.868 120.300 0.095 0.000 2.359 81 Y HA 0.139 4.690 4.550 0.002 0.000 0.334 81 Y C 0.516 176.464 175.900 0.081 0.000 1.058 81 Y CA 0.761 58.915 58.100 0.089 0.000 1.244 81 Y CB 0.535 39.066 38.460 0.118 0.000 1.187 81 Y HN 0.820 nan 8.280 nan 0.000 0.510 82 E N 4.058 124.021 120.200 -0.395 0.000 2.476 82 E HA -0.301 4.050 4.350 0.002 0.000 0.251 82 E C 1.047 177.590 176.600 -0.096 0.000 1.130 82 E CA 0.703 56.893 56.400 -0.349 0.000 0.736 82 E CB -1.496 27.875 29.700 -0.548 0.000 1.298 82 E HN 1.230 nan 8.360 nan 0.000 0.400 83 G N -0.618 108.173 108.800 -0.015 0.000 2.268 83 G HA2 -0.393 3.569 3.960 0.002 0.000 0.240 83 G HA3 -0.393 3.569 3.960 0.002 0.000 0.240 83 G C 0.881 175.828 174.900 0.077 0.000 1.010 83 G CA 0.645 45.765 45.100 0.033 0.000 0.618 83 G HN 0.380 nan 8.290 nan 0.000 0.516 84 R N -2.032 118.532 120.500 0.106 0.000 2.769 84 R HA 0.212 4.554 4.340 0.002 0.000 0.191 84 R C 0.338 176.740 176.300 0.169 0.000 0.881 84 R CA 0.043 56.219 56.100 0.127 0.000 1.133 84 R CB 0.513 30.886 30.300 0.122 0.000 1.607 84 R HN 0.308 nan 8.270 nan 0.000 0.613 85 Y N 2.278 122.611 120.300 0.056 0.000 2.336 85 Y HA 0.238 4.789 4.550 0.002 0.000 0.335 85 Y C 0.728 176.620 175.900 -0.012 0.000 1.046 85 Y CA -0.682 57.414 58.100 -0.007 0.000 1.198 85 Y CB 0.646 39.126 38.460 0.034 0.000 1.182 85 Y HN -0.014 nan 8.280 nan 0.000 0.502 86 L N 7.042 127.992 121.223 -0.456 0.000 2.612 86 L HA 0.086 4.427 4.340 0.002 0.000 0.230 86 L C 0.456 176.900 176.870 -0.710 0.000 1.140 86 L CA 0.150 54.667 54.840 -0.538 0.000 0.896 86 L CB -0.313 41.389 42.059 -0.596 0.000 1.065 86 L HN 0.848 nan 8.230 nan 0.000 0.447 87 L N -0.739 119.638 121.223 -1.410 0.000 4.089 87 L HA -0.241 4.100 4.340 0.002 0.000 0.408 87 L C 1.695 178.212 176.870 -0.588 0.000 1.184 87 L CA 0.111 54.334 54.840 -1.027 0.000 0.947 87 L CB -2.021 39.782 42.059 -0.426 0.000 2.066 87 L HN 0.376 nan 8.230 nan 0.000 0.851 88 G N -0.776 107.604 108.800 -0.701 0.000 2.442 88 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 88 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 88 G C 1.245 175.769 174.900 -0.626 0.000 1.141 88 G CA 1.557 46.166 45.100 -0.819 0.000 0.763 88 G HN 0.435 nan 8.290 nan 0.000 0.554 89 T N 1.296 115.595 114.554 -0.424 0.000 2.851 89 T HA 0.167 4.518 4.350 0.002 0.000 0.262 89 T C 2.812 177.393 174.700 -0.198 0.000 1.043 89 T CA 1.192 63.230 62.100 -0.104 0.000 1.140 89 T CB -0.244 68.701 68.868 0.128 0.000 0.872 89 T HN 0.356 nan 8.240 nan 0.000 0.446 90 A N 1.103 123.800 122.820 -0.206 0.000 1.969 90 A HA 0.049 4.370 4.320 0.002 0.000 0.218 90 A C 2.207 179.632 177.584 -0.265 0.000 1.169 90 A CA 1.015 52.897 52.037 -0.259 0.000 0.635 90 A CB -0.703 18.147 19.000 -0.249 0.000 0.810 90 A HN 0.519 nan 8.150 nan 0.000 0.445 91 I N -0.459 119.987 120.570 -0.208 0.000 2.439 91 I HA -0.192 3.979 4.170 0.002 0.000 0.251 91 I C 2.817 178.741 176.117 -0.322 0.000 1.139 91 I CA 0.896 62.071 61.300 -0.208 0.000 1.438 91 I CB -0.166 37.840 38.000 0.011 0.000 1.085 91 I HN 0.334 nan 8.210 nan 0.000 0.427 92 A N 0.342 122.967 122.820 -0.325 0.000 1.968 92 A HA -0.149 4.172 4.320 0.002 0.000 0.217 92 A C 2.503 179.685 177.584 -0.669 0.000 1.169 92 A CA 1.374 53.000 52.037 -0.686 0.000 0.638 92 A CB -0.531 17.988 19.000 -0.802 0.000 0.812 92 A HN 0.265 nan 8.150 nan 0.000 0.446 93 R N 0.016 120.176 120.500 -0.567 0.000 2.081 93 R HA -0.062 4.279 4.340 0.002 0.000 0.235 93 R C -0.720 175.234 176.300 -0.577 0.000 1.131 93 R CA 1.804 57.528 56.100 -0.628 0.000 0.960 93 R CB -1.987 27.919 30.300 -0.656 0.000 0.856 93 R HN 0.601 nan 8.270 nan 0.000 0.436 94 P HA -0.091 nan 4.420 nan 0.000 0.218 94 P C 1.533 178.705 177.300 -0.213 0.000 1.149 94 P CA 0.798 63.721 63.100 -0.294 0.000 0.817 94 P CB -0.291 31.120 31.700 -0.480 0.000 0.785 95 L N -0.488 120.338 121.223 -0.663 0.000 2.017 95 L HA -0.111 4.230 4.340 0.002 0.000 0.208 95 L C 2.267 178.934 176.870 -0.338 0.000 1.073 95 L CA 1.774 56.157 54.840 -0.761 0.000 0.745 95 L CB -1.343 39.898 42.059 -1.363 0.000 0.894 95 L HN -0.169 nan 8.230 nan 0.000 0.432 96 I N -0.137 120.230 120.570 -0.339 0.000 2.179 96 I HA -0.297 3.874 4.170 0.002 0.000 0.242 96 I C 2.616 178.797 176.117 0.107 0.000 1.088 96 I CA 1.300 62.555 61.300 -0.075 0.000 1.357 96 I CB -0.715 37.181 38.000 -0.174 0.000 1.051 96 I HN 0.386 nan 8.210 nan 0.000 0.409 97 A N 0.654 123.466 122.820 -0.012 0.000 1.902 97 A HA -0.264 4.057 4.320 0.002 0.000 0.217 97 A C 2.381 180.040 177.584 0.126 0.000 1.181 97 A CA 1.966 54.104 52.037 0.168 0.000 0.623 97 A CB -0.543 18.454 19.000 -0.006 0.000 0.818 97 A HN 0.378 nan 8.150 nan 0.000 0.443 98 K N -0.708 119.717 120.400 0.042 0.000 2.026 98 K HA -0.229 4.092 4.320 0.002 0.000 0.208 98 K C 2.277 178.825 176.600 -0.087 0.000 1.048 98 K CA 1.735 58.001 56.287 -0.035 0.000 0.929 98 K CB -0.159 32.348 32.500 0.012 0.000 0.713 98 K HN 0.252 nan 8.250 nan 0.000 0.439 99 R N 1.329 121.769 120.500 -0.101 0.000 2.096 99 R HA -0.121 4.220 4.340 0.002 0.000 0.235 99 R C 2.207 178.212 176.300 -0.491 0.000 1.127 99 R CA 1.815 57.785 56.100 -0.217 0.000 0.968 99 R CB -0.508 29.724 30.300 -0.114 0.000 0.861 99 R HN 0.422 nan 8.270 nan 0.000 0.440 100 Q N -0.450 119.008 119.800 -0.569 0.000 2.061 100 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 100 Q C 1.833 177.633 176.000 -0.334 0.000 0.984 100 Q CA 2.147 57.583 55.803 -0.613 0.000 0.846 100 Q CB -0.006 28.653 28.738 -0.133 0.000 0.902 100 Q HN 0.275 nan 8.270 nan 0.000 0.421 101 V N 1.135 120.945 119.914 -0.173 0.000 2.343 101 V HA -0.269 3.852 4.120 0.002 0.000 0.247 101 V C 1.965 177.949 176.094 -0.182 0.000 1.051 101 V CA 2.233 64.442 62.300 -0.152 0.000 1.036 101 V CB -0.558 31.219 31.823 -0.076 0.000 0.654 101 V HN 0.420 nan 8.190 nan 0.000 0.451 102 E N -0.160 119.924 120.200 -0.193 0.000 2.110 102 E HA -0.187 4.164 4.350 0.002 0.000 0.193 102 E C 2.159 178.630 176.600 -0.215 0.000 0.988 102 E CA 1.419 57.716 56.400 -0.171 0.000 0.804 102 E CB -0.199 29.415 29.700 -0.143 0.000 0.745 102 E HN 0.569 nan 8.360 nan 0.000 0.458 103 I N 1.081 121.448 120.570 -0.337 0.000 2.226 103 I HA -0.261 3.910 4.170 0.002 0.000 0.245 103 I C 2.542 178.476 176.117 -0.305 0.000 1.100 103 I CA 0.925 61.956 61.300 -0.449 0.000 1.374 103 I CB -0.287 37.251 38.000 -0.769 0.000 1.057 103 I HN 0.086 nan 8.210 nan 0.000 0.413 104 A N 0.505 123.171 122.820 -0.255 0.000 1.902 104 A HA -0.230 4.091 4.320 0.002 0.000 0.217 104 A C 2.190 179.699 177.584 -0.125 0.000 1.181 104 A CA 1.727 53.661 52.037 -0.172 0.000 0.623 104 A CB -0.584 18.312 19.000 -0.174 0.000 0.818 104 A HN 0.446 nan 8.150 nan 0.000 0.443 105 E N -0.256 119.868 120.200 -0.126 0.000 2.077 105 E HA -0.165 4.186 4.350 0.002 0.000 0.193 105 E C 2.498 179.058 176.600 -0.067 0.000 0.989 105 E CA 1.688 58.036 56.400 -0.088 0.000 0.800 105 E CB -0.251 29.400 29.700 -0.083 0.000 0.746 105 E HN 0.655 nan 8.360 nan 0.000 0.452 106 K N 1.420 121.773 120.400 -0.078 0.000 2.057 106 K HA -0.131 4.190 4.320 0.002 0.000 0.207 106 K C 1.804 178.398 176.600 -0.010 0.000 1.049 106 K CA 1.407 57.671 56.287 -0.038 0.000 0.931 106 K CB -0.548 31.930 32.500 -0.037 0.000 0.714 106 K HN -0.007 nan 8.250 nan 0.000 0.440 107 E N -0.768 119.416 120.200 -0.026 0.000 2.502 107 E HA 0.070 4.421 4.350 0.002 0.000 0.194 107 E C 1.044 177.647 176.600 0.005 0.000 1.062 107 E CA 0.564 56.971 56.400 0.012 0.000 0.867 107 E CB -0.077 29.631 29.700 0.013 0.000 0.888 107 E HN 0.701 nan 8.360 nan 0.000 0.510 108 G N 1.746 110.538 108.800 -0.015 0.000 2.305 108 G HA2 -0.307 3.654 3.960 0.002 0.000 0.287 108 G HA3 -0.307 3.654 3.960 0.002 0.000 0.287 108 G C 0.409 175.306 174.900 -0.005 0.000 1.036 108 G CA 0.449 45.541 45.100 -0.013 0.000 0.887 108 G HN 0.456 nan 8.290 nan 0.000 0.505 109 A N -1.184 121.627 122.820 -0.016 0.000 2.340 109 A HA 0.697 5.018 4.320 0.002 0.000 0.268 109 A C 1.065 178.638 177.584 -0.020 0.000 1.100 109 A CA 0.563 52.605 52.037 0.009 0.000 0.803 109 A CB 0.523 19.521 19.000 -0.004 0.000 1.043 109 A HN 0.459 nan 8.150 nan 0.000 0.488 110 Q N -0.257 119.556 119.800 0.023 0.000 2.378 110 Q HA 0.207 4.548 4.340 0.002 0.000 0.216 110 Q C -1.056 174.728 176.000 -0.359 0.000 0.892 110 Q CA 0.913 56.629 55.803 -0.144 0.000 0.931 110 Q CB 0.192 28.841 28.738 -0.148 0.000 1.086 110 Q HN 0.722 nan 8.270 nan 0.000 0.528 111 Y N -0.243 119.997 120.300 -0.100 0.000 2.485 111 Y HA 0.595 5.146 4.550 0.002 0.000 0.345 111 Y C -0.139 175.619 175.900 -0.237 0.000 0.998 111 Y CA -1.956 56.041 58.100 -0.172 0.000 1.059 111 Y CB 1.636 39.966 38.460 -0.215 0.000 1.234 111 Y HN -0.207 nan 8.280 nan 0.000 0.461 112 V N -0.571 119.243 119.914 -0.166 0.000 2.769 112 V HA 1.058 5.179 4.120 0.002 0.000 0.312 112 V C -0.602 175.347 176.094 -0.242 0.000 1.061 112 V CA -1.112 61.017 62.300 -0.285 0.000 0.931 112 V CB 1.384 32.831 31.823 -0.627 0.000 1.010 112 V HN 0.988 nan 8.190 nan 0.000 0.433 113 A N 2.416 125.129 122.820 -0.178 0.000 2.498 113 A HA 1.025 5.346 4.320 0.002 0.000 0.298 113 A C -0.936 176.571 177.584 -0.129 0.000 1.075 113 A CA -0.350 51.577 52.037 -0.182 0.000 0.714 113 A CB 1.773 20.635 19.000 -0.229 0.000 1.299 113 A HN 2.122 nan 8.150 nan 0.000 0.407 114 H N -1.916 117.014 119.070 -0.233 0.000 3.016 114 H HA 0.678 5.235 4.556 0.002 0.000 0.362 114 H C 0.137 175.293 175.328 -0.286 0.000 1.233 114 H CA -0.203 55.605 56.048 -0.400 0.000 1.124 114 H CB 1.394 30.561 29.762 -0.991 0.000 1.850 114 H HN 0.760 nan 8.280 nan 0.000 0.549 115 G N 0.129 108.921 108.800 -0.013 0.000 3.502 115 G HA2 0.482 4.443 3.960 0.002 0.000 0.267 115 G HA3 0.482 4.443 3.960 0.002 0.000 0.267 115 G C 0.262 175.373 174.900 0.351 0.000 1.090 115 G CA 0.054 45.194 45.100 0.067 0.000 0.795 115 G HN 0.889 nan 8.290 nan 0.000 0.535 116 A N 0.895 124.008 122.820 0.489 0.000 2.406 116 A HA 0.561 4.882 4.320 0.002 0.000 0.243 116 A C 1.123 178.900 177.584 0.321 0.000 1.082 116 A CA 0.415 52.658 52.037 0.344 0.000 0.786 116 A CB 0.043 19.187 19.000 0.240 0.000 1.029 116 A HN 0.576 nan 8.150 nan 0.000 0.495 117 T N -0.890 113.707 114.554 0.072 0.000 2.828 117 T HA 0.435 4.786 4.350 0.002 0.000 0.290 117 T C 1.271 175.980 174.700 0.014 0.000 1.019 117 T CA -0.013 62.001 62.100 -0.143 0.000 1.031 117 T CB 1.159 69.858 68.868 -0.282 0.000 1.001 117 T HN 1.000 nan 8.240 nan 0.000 0.531 118 G N -0.082 108.709 108.800 -0.015 0.000 2.650 118 G HA2 0.015 3.976 3.960 0.002 0.000 0.214 118 G HA3 0.015 3.976 3.960 0.002 0.000 0.214 118 G C 0.964 175.882 174.900 0.030 0.000 1.136 118 G CA -0.105 45.037 45.100 0.070 0.000 0.789 118 G HN 0.744 nan 8.290 nan 0.000 0.536 119 K N 0.013 120.405 120.400 -0.013 0.000 2.592 119 K HA 0.283 4.605 4.320 0.002 0.000 0.203 119 K C 0.823 177.421 176.600 -0.003 0.000 1.070 119 K CA -0.197 56.085 56.287 -0.008 0.000 1.062 119 K CB 1.555 34.044 32.500 -0.019 0.000 0.814 119 K HN 0.194 nan 8.250 nan 0.000 0.502 120 G N 0.025 108.825 108.800 0.001 0.000 2.820 120 G HA2 0.109 4.070 3.960 0.002 0.000 0.291 120 G HA3 0.109 4.070 3.960 0.002 0.000 0.291 120 G C 0.186 175.096 174.900 0.016 0.000 1.323 120 G CA -0.454 44.649 45.100 0.007 0.000 1.055 120 G HN -0.063 nan 8.290 nan 0.000 0.520 121 N N -0.281 118.418 118.700 -0.002 0.000 2.368 121 N HA -0.048 4.693 4.740 0.002 0.000 0.176 121 N C 1.322 176.784 175.510 -0.080 0.000 1.021 121 N CA 0.518 53.548 53.050 -0.033 0.000 0.888 121 N CB 0.185 38.586 38.487 -0.143 0.000 0.995 121 N HN 0.402 nan 8.380 nan 0.000 0.437 122 D N 1.560 121.913 120.400 -0.079 0.000 2.178 122 D HA -0.145 4.496 4.640 0.002 0.000 0.202 122 D C 2.069 178.332 176.300 -0.061 0.000 0.974 122 D CA 0.671 54.598 54.000 -0.121 0.000 0.841 122 D CB -0.083 40.672 40.800 -0.075 0.000 0.953 122 D HN 0.555 nan 8.370 nan 0.000 0.478 123 Q N 0.521 120.325 119.800 0.008 0.000 2.135 123 Q HA -0.120 4.221 4.340 0.002 0.000 0.204 123 Q C 2.034 178.017 176.000 -0.028 0.000 0.981 123 Q CA 1.378 57.173 55.803 -0.014 0.000 0.856 123 Q CB -0.449 28.375 28.738 0.144 0.000 0.902 123 Q HN 0.129 nan 8.270 nan 0.000 0.425 124 V N 1.308 121.210 119.914 -0.021 0.000 2.358 124 V HA -0.215 3.907 4.120 0.002 0.000 0.246 124 V C 2.418 178.429 176.094 -0.137 0.000 1.047 124 V CA 2.128 64.410 62.300 -0.029 0.000 1.035 124 V CB -0.688 31.179 31.823 0.073 0.000 0.658 124 V HN 0.338 nan 8.190 nan 0.000 0.452 125 R N -0.755 119.621 120.500 -0.207 0.000 2.081 125 R HA -0.103 4.238 4.340 0.002 0.000 0.235 125 R C 2.260 178.348 176.300 -0.353 0.000 1.131 125 R CA 1.683 57.600 56.100 -0.304 0.000 0.960 125 R CB -0.514 29.561 30.300 -0.374 0.000 0.856 125 R HN 0.410 nan 8.270 nan 0.000 0.436 126 F N 1.355 121.039 119.950 -0.443 0.000 2.046 126 F HA -0.207 4.321 4.527 0.002 0.000 0.297 126 F C 2.300 177.558 175.800 -0.905 0.000 1.123 126 F CA 1.663 59.239 58.000 -0.708 0.000 1.199 126 F CB -0.293 38.211 39.000 -0.826 0.000 0.972 126 F HN 0.042 nan 8.300 nan 0.000 0.474 127 E N -0.154 119.860 120.200 -0.310 0.000 2.158 127 E HA -0.111 4.241 4.350 0.002 0.000 0.191 127 E C 2.278 178.844 176.600 -0.057 0.000 0.982 127 E CA 0.659 56.969 56.400 -0.149 0.000 0.823 127 E CB -0.215 29.538 29.700 0.089 0.000 0.766 127 E HN 0.398 nan 8.360 nan 0.000 0.468 128 L N 0.613 121.777 121.223 -0.099 0.000 2.141 128 L HA -0.126 4.216 4.340 0.002 0.000 0.209 128 L C 2.378 179.266 176.870 0.029 0.000 1.094 128 L CA 0.953 55.760 54.840 -0.055 0.000 0.763 128 L CB -0.393 41.530 42.059 -0.228 0.000 0.908 128 L HN 0.155 nan 8.230 nan 0.000 0.437 129 T N -1.343 113.205 114.554 -0.009 0.000 2.812 129 T HA -0.146 4.205 4.350 0.002 0.000 0.264 129 T C 1.764 176.546 174.700 0.137 0.000 1.042 129 T CA 1.052 63.226 62.100 0.124 0.000 1.140 129 T CB -0.224 68.709 68.868 0.107 0.000 0.870 129 T HN 0.144 nan 8.240 nan 0.000 0.445 130 Y N 1.831 122.177 120.300 0.077 0.000 2.114 130 Y HA -0.057 4.494 4.550 0.002 0.000 0.282 130 Y C 2.787 178.704 175.900 0.028 0.000 1.165 130 Y CA 0.210 58.335 58.100 0.042 0.000 1.148 130 Y CB -1.494 37.004 38.460 0.063 0.000 0.972 130 Y HN 0.213 nan 8.280 nan 0.000 0.504 131 A N -0.088 122.863 122.820 0.219 0.000 1.902 131 A HA -0.045 4.277 4.320 0.002 0.000 0.217 131 A C 2.501 180.155 177.584 0.117 0.000 1.181 131 A CA 1.900 54.024 52.037 0.146 0.000 0.623 131 A CB -1.117 17.963 19.000 0.134 0.000 0.818 131 A HN 0.388 nan 8.150 nan 0.000 0.443 132 A N -0.763 122.134 122.820 0.129 0.000 1.968 132 A HA 0.151 4.472 4.320 0.002 0.000 0.217 132 A C 2.085 179.703 177.584 0.057 0.000 1.169 132 A CA 1.320 53.432 52.037 0.125 0.000 0.638 132 A CB -0.337 18.790 19.000 0.211 0.000 0.812 132 A HN 0.451 nan 8.150 nan 0.000 0.446 133 L N -1.815 119.414 121.223 0.010 0.000 2.316 133 L HA 0.168 4.509 4.340 0.002 0.000 0.207 133 L C 0.481 177.330 176.870 -0.035 0.000 1.070 133 L CA 0.432 55.230 54.840 -0.069 0.000 0.820 133 L CB 0.154 42.110 42.059 -0.172 0.000 0.992 133 L HN 0.377 nan 8.230 nan 0.000 0.466 134 N N -0.393 118.305 118.700 -0.003 0.000 2.839 134 N HA 0.123 4.864 4.740 0.002 0.000 0.230 134 N C -2.266 173.239 175.510 -0.007 0.000 1.388 134 N CA -1.033 52.005 53.050 -0.020 0.000 0.747 134 N CB 1.241 39.697 38.487 -0.052 0.000 1.411 134 N HN -0.197 nan 8.380 nan 0.000 0.556 135 P HA -0.025 nan 4.420 nan 0.000 0.225 135 P C 0.525 177.814 177.300 -0.018 0.000 1.148 135 P CA 0.739 63.848 63.100 0.015 0.000 0.779 135 P CB 0.498 32.213 31.700 0.025 0.000 0.780 136 N N -0.061 118.615 118.700 -0.039 0.000 2.396 136 N HA -0.011 4.730 4.740 0.002 0.000 0.180 136 N C 0.932 176.375 175.510 -0.111 0.000 1.028 136 N CA 0.408 53.419 53.050 -0.066 0.000 0.893 136 N CB -0.269 38.182 38.487 -0.061 0.000 0.967 136 N HN 0.292 nan 8.380 nan 0.000 0.440 137 L N 1.570 122.721 121.223 -0.120 0.000 2.416 137 L HA 0.088 4.429 4.340 0.002 0.000 0.272 137 L C 0.374 177.124 176.870 -0.199 0.000 1.161 137 L CA -0.105 54.623 54.840 -0.187 0.000 0.845 137 L CB 0.494 42.432 42.059 -0.203 0.000 1.119 137 L HN -0.204 nan 8.230 nan 0.000 0.464 138 K N 1.809 122.023 120.400 -0.311 0.000 2.144 138 K HA 0.487 4.808 4.320 0.002 0.000 0.270 138 K C -0.933 175.583 176.600 -0.141 0.000 1.005 138 K CA -0.388 55.743 56.287 -0.259 0.000 0.932 138 K CB 1.654 33.840 32.500 -0.523 0.000 1.021 138 K HN 0.211 nan 8.250 nan 0.000 0.462 139 V N 4.233 124.129 119.914 -0.030 0.000 2.448 139 V HA 0.425 4.546 4.120 0.002 0.000 0.295 139 V C -0.334 175.771 176.094 0.019 0.000 1.025 139 V CA -0.784 61.510 62.300 -0.011 0.000 0.859 139 V CB 1.208 33.094 31.823 0.105 0.000 0.988 139 V HN 0.604 nan 8.190 nan 0.000 0.431 140 I N 3.626 124.165 120.570 -0.051 0.000 2.354 140 I HA 0.471 4.642 4.170 0.002 0.000 0.292 140 I C 0.098 176.061 176.117 -0.256 0.000 0.989 140 I CA -0.030 61.202 61.300 -0.114 0.000 1.188 140 I CB 1.900 39.786 38.000 -0.190 0.000 1.342 140 I HN 0.619 nan 8.210 nan 0.000 0.457 141 S N 7.677 123.222 115.700 -0.259 0.000 2.389 141 S HA 0.410 4.881 4.470 0.002 0.000 0.201 141 S C -2.021 172.362 174.600 -0.362 0.000 1.422 141 S CA -1.332 56.610 58.200 -0.429 0.000 1.216 141 S CB 0.776 63.808 63.200 -0.281 0.000 1.130 141 S HN 0.289 nan 8.310 nan 0.000 0.465 142 P HA -0.045 nan 4.420 nan 0.000 0.216 142 P C 0.466 177.308 177.300 -0.763 0.000 1.150 142 P CA 1.087 63.600 63.100 -0.978 0.000 0.843 142 P CB -0.001 30.477 31.700 -2.036 0.000 0.787 143 W N -0.255 120.785 121.300 -0.432 0.000 2.961 143 W HA 0.045 4.706 4.660 0.002 0.000 0.240 143 W C 1.295 177.785 176.519 -0.048 0.000 1.305 143 W CA 0.128 57.384 57.345 -0.148 0.000 1.465 143 W CB -0.104 29.299 29.460 -0.095 0.000 1.135 143 W HN -0.050 nan 8.180 nan 0.000 0.688 144 K N -0.158 120.313 120.400 0.118 0.000 2.478 144 K HA 0.045 4.366 4.320 0.002 0.000 0.205 144 K C -0.456 176.194 176.600 0.085 0.000 1.033 144 K CA -0.146 56.208 56.287 0.112 0.000 1.091 144 K CB 0.444 32.998 32.500 0.091 0.000 0.844 144 K HN -0.188 nan 8.250 nan 0.000 0.507 145 D N 1.340 121.782 120.400 0.071 0.000 2.329 145 D HA 0.155 4.796 4.640 0.002 0.000 0.232 145 D C -1.955 174.434 176.300 0.149 0.000 1.088 145 D CA -2.503 51.560 54.000 0.105 0.000 0.835 145 D CB 1.887 42.753 40.800 0.110 0.000 1.078 145 D HN -0.201 nan 8.370 nan 0.000 0.495 146 P HA -0.155 nan 4.420 nan 0.000 0.216 146 P C 1.047 178.416 177.300 0.115 0.000 1.150 146 P CA 0.999 64.166 63.100 0.112 0.000 0.843 146 P CB 0.356 32.108 31.700 0.088 0.000 0.787 147 E N -1.615 118.679 120.200 0.157 0.000 2.047 147 E HA -0.187 4.165 4.350 0.002 0.000 0.191 147 E C 1.845 178.516 176.600 0.119 0.000 0.987 147 E CA 0.744 57.241 56.400 0.162 0.000 0.799 147 E CB -0.505 29.352 29.700 0.262 0.000 0.752 147 E HN 0.109 nan 8.360 nan 0.000 0.449 148 F N 1.227 121.154 119.950 -0.038 0.000 2.102 148 F HA -0.168 4.360 4.527 0.002 0.000 0.298 148 F C 1.983 177.677 175.800 -0.177 0.000 1.105 148 F CA 1.328 59.120 58.000 -0.347 0.000 1.239 148 F CB -0.057 38.536 39.000 -0.680 0.000 0.991 148 F HN 0.004 nan 8.300 nan 0.000 0.474 149 L N -0.423 120.897 121.223 0.161 0.000 2.131 149 L HA -0.187 4.154 4.340 0.002 0.000 0.210 149 L C 2.723 179.610 176.870 0.029 0.000 1.092 149 L CA 0.946 55.889 54.840 0.173 0.000 0.759 149 L CB -1.129 41.055 42.059 0.208 0.000 0.903 149 L HN 0.235 nan 8.230 nan 0.000 0.435 150 A N 0.281 123.083 122.820 -0.029 0.000 1.873 150 A HA -0.247 4.074 4.320 0.002 0.000 0.215 150 A C 2.409 179.875 177.584 -0.197 0.000 1.186 150 A CA 1.954 53.947 52.037 -0.073 0.000 0.616 150 A CB -0.376 nan 19.000 nan 0.000 0.823 150 A HN 0.320 nan 8.150 nan 0.000 0.442 151 K N -1.842 118.323 120.400 -0.391 0.000 2.103 151 K HA -0.025 4.296 4.320 0.002 0.000 0.204 151 K C -0.613 175.423 176.600 -0.940 0.000 1.052 151 K CA 0.747 56.589 56.287 -0.742 0.000 0.945 151 K CB -0.059 31.765 32.500 -1.127 0.000 0.722 151 K HN 0.361 nan 8.250 nan 0.000 0.443 152 F N 0.753 120.448 119.950 -0.425 0.000 2.438 152 F HA 0.294 4.822 4.527 0.002 0.000 0.315 152 F C 1.103 176.867 175.800 -0.061 0.000 1.258 152 F CA -0.441 57.357 58.000 -0.337 0.000 1.180 152 F CB 0.855 39.448 39.000 -0.678 0.000 1.412 152 F HN -0.076 nan 8.300 nan 0.000 0.544 153 K N 0.737 121.166 120.400 0.048 0.000 2.211 153 K HA 0.432 4.753 4.320 0.002 0.000 0.203 153 K C 1.136 177.789 176.600 0.089 0.000 1.050 153 K CA 1.181 57.509 56.287 0.068 0.000 0.945 153 K CB -0.470 32.037 32.500 0.012 0.000 0.732 153 K HN 0.650 nan 8.250 nan 0.000 0.451 154 G N -2.017 106.843 108.800 0.101 0.000 2.727 154 G HA2 0.433 4.394 3.960 0.002 0.000 0.289 154 G HA3 0.433 4.394 3.960 0.002 0.000 0.289 154 G C 0.107 175.073 174.900 0.110 0.000 1.418 154 G CA -0.110 45.039 45.100 0.083 0.000 0.818 154 G HN 0.072 nan 8.290 nan 0.000 0.486 155 R N -1.002 119.541 120.500 0.071 0.000 2.105 155 R HA -0.125 4.216 4.340 0.002 0.000 0.239 155 R C 2.887 179.232 176.300 0.074 0.000 1.135 155 R CA 2.410 58.552 56.100 0.069 0.000 0.967 155 R CB -0.406 29.913 30.300 0.032 0.000 0.861 155 R HN 0.672 nan 8.270 nan 0.000 0.442 156 T N -1.399 113.192 114.554 0.061 0.000 2.833 156 T HA -0.125 4.226 4.350 0.002 0.000 0.269 156 T C 1.247 176.002 174.700 0.092 0.000 1.054 156 T CA 1.453 63.590 62.100 0.060 0.000 1.135 156 T CB -0.203 68.689 68.868 0.039 0.000 0.869 156 T HN 0.145 nan 8.240 nan 0.000 0.466 157 D N 1.473 121.944 120.400 0.118 0.000 2.117 157 D HA 0.054 4.695 4.640 0.002 0.000 0.198 157 D C 2.187 178.669 176.300 0.303 0.000 0.982 157 D CA 0.730 54.835 54.000 0.175 0.000 0.828 157 D CB -0.346 40.542 40.800 0.147 0.000 0.967 157 D HN 0.378 nan 8.370 nan 0.000 0.464 158 L N 0.636 121.993 121.223 0.223 0.000 2.017 158 L HA -0.143 4.198 4.340 0.002 0.000 0.208 158 L C 2.476 179.428 176.870 0.135 0.000 1.073 158 L CA 0.685 55.568 54.840 0.071 0.000 0.745 158 L CB -0.291 41.761 42.059 -0.012 0.000 0.894 158 L HN 0.042 nan 8.230 nan 0.000 0.432 159 I N 0.139 120.776 120.570 0.112 0.000 2.226 159 I HA -0.243 3.928 4.170 0.002 0.000 0.245 159 I C 2.145 178.326 176.117 0.107 0.000 1.100 159 I CA 1.379 62.733 61.300 0.090 0.000 1.374 159 I CB -1.078 36.959 38.000 0.061 0.000 1.057 159 I HN 0.387 nan 8.210 nan 0.000 0.413 160 N N 0.410 119.189 118.700 0.131 0.000 2.171 160 N HA -0.211 4.530 4.740 0.002 0.000 0.184 160 N C 1.875 177.479 175.510 0.157 0.000 1.021 160 N CA 1.012 54.133 53.050 0.119 0.000 0.854 160 N CB -0.655 37.897 38.487 0.108 0.000 0.994 160 N HN 0.348 nan 8.380 nan 0.000 0.426 161 Y N 1.738 122.105 120.300 0.111 0.000 2.181 161 Y HA -0.150 4.401 4.550 0.002 0.000 0.288 161 Y C 2.292 178.248 175.900 0.095 0.000 1.146 161 Y CA 1.695 59.880 58.100 0.142 0.000 1.164 161 Y CB -0.444 38.199 38.460 0.306 0.000 0.982 161 Y HN 0.079 nan 8.280 nan 0.000 0.515 162 A N 0.283 123.188 122.820 0.142 0.000 1.908 162 A HA -0.221 4.100 4.320 0.002 0.000 0.218 162 A C 2.270 179.845 177.584 -0.015 0.000 1.181 162 A CA 2.017 54.082 52.037 0.047 0.000 0.627 162 A CB -0.695 18.352 19.000 0.079 0.000 0.818 162 A HN 0.510 nan 8.150 nan 0.000 0.445 163 M N -0.626 118.978 119.600 0.006 0.000 2.067 163 M HA -0.130 4.351 4.480 0.002 0.000 0.260 163 M C 2.196 178.472 176.300 -0.040 0.000 1.069 163 M CA 1.869 57.164 55.300 -0.008 0.000 1.117 163 M CB -1.446 31.160 32.600 0.011 0.000 1.334 163 M HN 0.534 nan 8.290 nan 0.000 0.407 164 E N 0.436 120.603 120.200 -0.056 0.000 2.097 164 E HA -0.180 4.171 4.350 0.002 0.000 0.196 164 E C 1.870 178.387 176.600 -0.138 0.000 1.000 164 E CA 1.195 57.542 56.400 -0.088 0.000 0.804 164 E CB -0.388 29.255 29.700 -0.094 0.000 0.740 164 E HN 0.424 nan 8.360 nan 0.000 0.454 165 K N -1.292 118.972 120.400 -0.226 0.000 2.404 165 K HA 0.205 4.527 4.320 0.002 0.000 0.194 165 K C 1.301 177.835 176.600 -0.110 0.000 1.023 165 K CA 0.632 56.787 56.287 -0.220 0.000 1.094 165 K CB 0.599 32.861 32.500 -0.397 0.000 0.841 165 K HN 0.376 nan 8.250 nan 0.000 0.523 166 G N 2.391 111.145 108.800 -0.076 0.000 2.225 166 G HA2 -0.253 3.708 3.960 0.002 0.000 0.264 166 G HA3 -0.253 3.708 3.960 0.002 0.000 0.264 166 G C 0.025 174.914 174.900 -0.018 0.000 1.060 166 G CA -0.105 44.973 45.100 -0.037 0.000 0.833 166 G HN 0.296 nan 8.290 nan 0.000 0.498 167 I N 1.119 121.682 120.570 -0.012 0.000 2.416 167 I HA 0.208 4.379 4.170 0.002 0.000 0.288 167 I C -1.526 174.607 176.117 0.028 0.000 1.051 167 I CA -2.145 59.169 61.300 0.023 0.000 1.375 167 I CB 0.880 38.911 38.000 0.052 0.000 1.407 167 I HN -0.084 nan 8.210 nan 0.000 0.516 168 P HA 0.121 nan 4.420 nan 0.000 0.262 168 P C 0.229 177.549 177.300 0.034 0.000 1.182 168 P CA 0.210 63.328 63.100 0.031 0.000 0.761 168 P CB 0.302 32.024 31.700 0.037 0.000 0.795 175 R N 1.475 121.942 120.500 -0.055 0.000 2.740 175 R HA 0.434 4.775 4.340 0.002 0.000 0.282 175 R C -2.505 173.674 176.300 -0.202 0.000 0.969 175 R CA -1.801 54.244 56.100 -0.092 0.000 0.918 175 R CB 1.292 31.606 30.300 0.025 0.000 1.175 175 R HN 0.059 nan 8.270 nan 0.000 0.464 176 P HA 0.120 nan 4.420 nan 0.000 0.249 176 P C -1.283 175.587 177.300 -0.717 0.000 1.593 176 P CA 0.203 62.986 63.100 -0.529 0.000 0.896 176 P CB 0.068 31.423 31.700 -0.575 0.000 1.581 177 Y N -1.593 118.683 120.300 -0.041 0.000 2.545 177 Y HA 0.414 4.965 4.550 0.002 0.000 0.348 177 Y C 0.611 176.488 175.900 -0.038 0.000 1.002 177 Y CA -1.474 56.603 58.100 -0.038 0.000 1.039 177 Y CB 1.312 39.763 38.460 -0.015 0.000 1.271 177 Y HN -0.239 nan 8.280 nan 0.000 0.467 178 S N 1.658 117.428 115.700 0.116 0.000 2.489 178 S HA 0.473 4.944 4.470 0.002 0.000 0.277 178 S C -0.821 173.786 174.600 0.012 0.000 1.230 178 S CA -0.383 57.837 58.200 0.032 0.000 1.053 178 S CB -0.003 63.196 63.200 -0.002 0.000 0.955 178 S HN 0.663 nan 8.310 nan 0.000 0.488 179 E N 2.906 123.093 120.200 -0.022 0.000 2.314 179 E HA 0.330 4.682 4.350 0.002 0.000 0.272 179 E C -1.771 174.773 176.600 -0.093 0.000 0.884 179 E CA -0.798 55.541 56.400 -0.102 0.000 0.753 179 E CB 1.953 31.610 29.700 -0.071 0.000 1.213 179 E HN 0.653 nan 8.360 nan 0.000 0.432 180 D N 1.539 121.867 120.400 -0.121 0.000 2.498 180 D HA 0.236 4.877 4.640 0.002 0.000 0.247 180 D C -1.334 174.934 176.300 -0.053 0.000 1.070 180 D CA -0.377 53.600 54.000 -0.038 0.000 0.842 180 D CB 1.373 42.209 40.800 0.060 0.000 1.361 180 D HN 0.332 nan 8.370 nan 0.000 0.484 181 E N 2.408 122.605 120.200 -0.006 0.000 2.275 181 E HA 0.451 4.802 4.350 0.002 0.000 0.270 181 E C -1.341 175.295 176.600 0.060 0.000 0.882 181 E CA -0.700 55.705 56.400 0.008 0.000 0.758 181 E CB 1.089 30.741 29.700 -0.080 0.000 1.195 181 E HN 0.615 nan 8.360 nan 0.000 0.419 182 N N 2.468 121.262 118.700 0.157 0.000 3.243 182 N HA 0.118 4.859 4.740 0.002 0.000 0.280 182 N C -0.095 175.582 175.510 0.278 0.000 1.545 182 N CA -0.754 52.397 53.050 0.169 0.000 0.854 182 N CB 0.082 38.637 38.487 0.114 0.000 1.612 182 N HN 0.402 nan 8.380 nan 0.000 0.577 183 L N -0.551 120.916 121.223 0.407 0.000 2.261 183 L HA 0.142 4.483 4.340 0.002 0.000 0.216 183 L C 1.804 179.046 176.870 0.620 0.000 1.114 183 L CA 1.671 56.782 54.840 0.450 0.000 0.777 183 L CB -0.540 41.772 42.059 0.422 0.000 0.910 183 L HN 0.829 nan 8.230 nan 0.000 0.440 184 M N -2.220 117.712 119.600 0.553 0.000 2.447 184 M HA 0.073 4.555 4.480 0.002 0.000 0.266 184 M C 0.260 176.915 176.300 0.592 0.000 1.120 184 M CA 0.771 56.354 55.300 0.472 0.000 1.166 184 M CB 0.144 32.837 32.600 0.154 0.000 1.349 184 M HN 0.540 nan 8.290 nan 0.000 0.463 185 H N -2.537 116.835 119.070 0.504 0.000 2.981 185 H HA 0.515 5.072 4.556 0.002 0.000 0.327 185 H C -1.856 173.743 175.328 0.452 0.000 1.342 185 H CA -1.333 55.024 56.048 0.516 0.000 1.123 185 H CB 1.381 31.330 29.762 0.312 0.000 1.851 185 H HN 0.163 nan 8.280 nan 0.000 0.531 186 I N 2.701 123.426 120.570 0.257 0.000 2.465 186 I HA 0.414 4.585 4.170 0.002 0.000 0.291 186 I C -0.719 175.062 176.117 -0.560 0.000 1.014 186 I CA -0.535 60.649 61.300 -0.194 0.000 1.093 186 I CB 1.777 39.749 38.000 -0.047 0.000 1.267 186 I HN 0.808 nan 8.210 nan 0.000 0.431 187 S N 5.808 121.073 115.700 -0.724 0.000 2.593 187 S HA 0.627 5.098 4.470 0.002 0.000 0.297 187 S C -0.882 173.238 174.600 -0.801 0.000 1.112 187 S CA -0.632 57.190 58.200 -0.630 0.000 1.043 187 S CB 1.440 64.480 63.200 -0.268 0.000 1.054 187 S HN 0.662 nan 8.310 nan 0.000 0.516 188 H N 1.560 120.384 119.070 -0.409 0.000 2.840 188 H HA 0.525 5.082 4.556 0.002 0.000 0.340 188 H C -0.558 174.551 175.328 -0.364 0.000 1.004 188 H CA -0.561 55.270 56.048 -0.362 0.000 1.288 188 H CB 1.633 31.079 29.762 -0.527 0.000 1.607 188 H HN 0.960 nan 8.280 nan 0.000 0.522 189 E N 1.714 121.857 120.200 -0.095 0.000 2.456 189 E HA 0.703 5.054 4.350 0.002 0.000 0.276 189 E C -0.522 176.105 176.600 0.045 0.000 0.981 189 E CA -1.138 55.220 56.400 -0.070 0.000 0.814 189 E CB 2.374 32.022 29.700 -0.087 0.000 1.382 189 E HN 0.644 nan 8.360 nan 0.000 0.459 190 A N -0.309 122.530 122.820 0.032 0.000 6.365 190 A HA 0.143 4.465 4.320 0.002 0.000 0.240 190 A C 1.038 178.681 177.584 0.097 0.000 2.238 190 A CA 1.333 53.395 52.037 0.042 0.000 0.699 190 A CB -2.406 16.604 19.000 0.016 0.000 0.959 190 A HN 2.362 nan 8.150 nan 0.000 0.362 191 G N -1.032 107.782 108.800 0.023 0.000 2.594 191 G HA2 -0.305 3.657 3.960 0.002 0.000 0.297 191 G HA3 -0.305 3.657 3.960 0.002 0.000 0.297 191 G C 0.735 175.625 174.900 -0.018 0.000 1.273 191 G CA 1.429 46.515 45.100 -0.024 0.000 0.974 191 G HN 1.649 nan 8.290 nan 0.000 0.552 192 K N -0.062 120.316 120.400 -0.036 0.000 2.209 192 K HA 0.127 4.448 4.320 0.002 0.000 0.204 192 K C 2.625 179.143 176.600 -0.138 0.000 1.048 192 K CA 1.204 57.360 56.287 -0.218 0.000 0.940 192 K CB -0.230 32.000 32.500 -0.450 0.000 0.729 192 K HN 0.417 nan 8.250 nan 0.000 0.451 193 L N 0.521 121.790 121.223 0.077 0.000 2.362 193 L HA -0.153 4.188 4.340 0.002 0.000 0.219 193 L C 2.182 179.076 176.870 0.039 0.000 1.134 193 L CA 0.734 55.624 54.840 0.083 0.000 0.807 193 L CB -0.254 41.797 42.059 -0.014 0.000 0.927 193 L HN 0.164 nan 8.230 nan 0.000 0.447 194 E N 0.447 120.657 120.200 0.017 0.000 2.153 194 E HA -0.206 4.145 4.350 0.002 0.000 0.194 194 E C 0.745 177.355 176.600 0.015 0.000 0.988 194 E CA 0.636 57.041 56.400 0.008 0.000 0.811 194 E CB 0.037 29.735 29.700 -0.004 0.000 0.746 194 E HN 0.206 nan 8.360 nan 0.000 0.466 195 D N -0.342 120.070 120.400 0.019 0.000 2.352 195 D HA 0.033 4.674 4.640 0.002 0.000 0.245 195 D C -1.950 174.392 176.300 0.070 0.000 1.224 195 D CA -2.221 51.802 54.000 0.038 0.000 0.879 195 D CB 1.245 42.068 40.800 0.037 0.000 1.057 195 D HN -0.020 nan 8.370 nan 0.000 0.491 196 P HA 0.010 nan 4.420 nan 0.000 0.230 196 P C 0.536 177.866 177.300 0.050 0.000 1.158 196 P CA 0.507 63.635 63.100 0.047 0.000 0.769 196 P CB 0.301 32.021 31.700 0.033 0.000 0.807 197 A N -1.419 121.437 122.820 0.060 0.000 2.251 197 A HA -0.017 4.304 4.320 0.002 0.000 0.209 197 A C 0.711 178.340 177.584 0.075 0.000 1.187 197 A CA 0.130 52.199 52.037 0.052 0.000 0.823 197 A CB -1.296 17.730 19.000 0.043 0.000 0.846 197 A HN 0.206 nan 8.150 nan 0.000 0.486 198 H N 0.292 119.364 119.070 0.003 0.000 2.668 198 H HA 0.495 5.052 4.556 0.002 0.000 0.303 198 H C -0.326 175.002 175.328 -0.000 0.000 1.074 198 H CA -0.630 55.420 56.048 0.004 0.000 1.406 198 H CB 0.094 29.860 29.762 0.007 0.000 1.442 198 H HN 0.219 nan 8.280 nan 0.000 0.482 199 I N 8.128 128.415 120.570 -0.472 0.000 2.471 199 I HA 0.132 4.303 4.170 0.002 0.000 0.286 199 I C -1.898 173.871 176.117 -0.579 0.000 1.079 199 I CA -1.905 59.172 61.300 -0.372 0.000 1.398 199 I CB 0.845 38.719 38.000 -0.210 0.000 1.403 199 I HN 0.600 nan 8.210 nan 0.000 0.530 200 P HA -0.006 nan 4.420 nan 0.000 0.267 200 P C -0.350 176.895 177.300 -0.093 0.000 1.205 200 P CA -0.167 62.814 63.100 -0.198 0.000 0.765 200 P CB 0.396 31.986 31.700 -0.182 0.000 0.828 201 D N 2.352 122.729 120.400 -0.037 0.000 2.449 201 D HA -0.101 4.540 4.640 0.002 0.000 0.236 201 D C 1.212 177.558 176.300 0.078 0.000 1.149 201 D CA 0.128 54.145 54.000 0.030 0.000 0.878 201 D CB 0.864 41.711 40.800 0.078 0.000 1.198 201 D HN 0.342 nan 8.370 nan 0.000 0.446 202 E N 2.118 122.388 120.200 0.115 0.000 2.171 202 E HA -0.226 4.125 4.350 0.002 0.000 0.197 202 E C 0.876 177.589 176.600 0.188 0.000 0.997 202 E CA 1.587 58.104 56.400 0.195 0.000 0.810 202 E CB -0.009 29.743 29.700 0.087 0.000 0.738 202 E HN 0.420 nan 8.360 nan 0.000 0.467 203 D N -0.723 119.731 120.400 0.090 0.000 2.309 203 D HA -0.102 4.539 4.640 0.002 0.000 0.212 203 D C 1.763 178.052 176.300 -0.019 0.000 0.968 203 D CA 0.684 54.721 54.000 0.061 0.000 0.882 203 D CB -0.011 40.831 40.800 0.070 0.000 0.918 203 D HN 0.146 nan 8.370 nan 0.000 0.503 204 V N 0.462 120.260 119.914 -0.193 0.000 2.407 204 V HA -0.182 3.939 4.120 0.002 0.000 0.248 204 V C 0.794 176.357 176.094 -0.884 0.000 1.055 204 V CA 0.888 62.792 62.300 -0.660 0.000 1.049 204 V CB -0.486 30.725 31.823 -1.020 0.000 0.662 204 V HN 0.048 nan 8.190 nan 0.000 0.455 205 F N 0.976 120.734 119.950 -0.320 0.000 2.427 205 F HA 0.334 4.862 4.527 0.002 0.000 0.352 205 F C 1.329 177.111 175.800 -0.030 0.000 1.100 205 F CA 0.399 58.286 58.000 -0.187 0.000 1.191 205 F CB 0.972 39.920 39.000 -0.086 0.000 1.128 205 F HN 0.002 nan 8.300 nan 0.000 0.533 206 T N -1.608 113.103 114.554 0.262 0.000 3.016 206 T HA -0.008 4.343 4.350 0.002 0.000 0.271 206 T C 0.908 175.791 174.700 0.304 0.000 0.968 206 T CA -0.188 62.053 62.100 0.236 0.000 0.891 206 T CB -0.109 68.878 68.868 0.198 0.000 1.149 206 T HN 0.668 nan 8.240 nan 0.000 0.524 207 W N 3.665 125.055 121.300 0.150 0.000 3.227 207 W HA 0.393 5.054 4.660 0.002 0.000 0.246 207 W C 0.245 176.808 176.519 0.072 0.000 1.007 207 W CA 1.205 58.612 57.345 0.104 0.000 1.925 207 W CB -0.044 29.483 29.460 0.112 0.000 1.062 207 W HN 0.194 nan 8.180 nan 0.000 0.649 208 T N 1.528 116.215 114.554 0.221 0.000 2.897 208 T HA 0.424 4.776 4.350 0.002 0.000 0.294 208 T C 0.304 175.007 174.700 0.005 0.000 1.004 208 T CA -0.294 61.797 62.100 -0.015 0.000 1.106 208 T CB 1.650 70.445 68.868 -0.122 0.000 0.949 208 T HN 0.251 nan 8.240 nan 0.000 0.520 209 V N 1.482 121.373 119.914 -0.038 0.000 3.051 209 V HA 0.516 4.637 4.120 0.002 0.000 0.306 209 V C 0.595 176.607 176.094 -0.137 0.000 1.083 209 V CA -0.669 61.597 62.300 -0.057 0.000 1.104 209 V CB 0.286 32.080 31.823 -0.048 0.000 1.027 209 V HN 1.224 nan 8.190 nan 0.000 0.483 210 S N 2.627 118.236 115.700 -0.153 0.000 2.576 210 S HA 0.330 4.801 4.470 0.002 0.000 0.276 210 S C -1.522 172.967 174.600 -0.185 0.000 1.339 210 S CA -0.491 57.578 58.200 -0.218 0.000 1.039 210 S CB 0.670 63.751 63.200 -0.199 0.000 0.902 210 S HN 0.741 nan 8.310 nan 0.000 0.516 211 P HA -0.182 nan 4.420 nan 0.000 0.218 211 P C 1.720 178.912 177.300 -0.181 0.000 1.152 211 P CA 1.307 64.286 63.100 -0.202 0.000 0.857 211 P CB -0.058 31.528 31.700 -0.189 0.000 0.787 212 K N -0.312 120.001 120.400 -0.144 0.000 2.097 212 K HA -0.140 4.182 4.320 0.002 0.000 0.206 212 K C 1.334 177.877 176.600 -0.096 0.000 1.049 212 K CA 1.753 57.974 56.287 -0.109 0.000 0.933 212 K CB -1.343 31.105 32.500 -0.085 0.000 0.717 212 K HN 0.205 nan 8.250 nan 0.000 0.442 213 D N -0.279 120.064 120.400 -0.095 0.000 2.339 213 D HA 0.238 4.879 4.640 0.002 0.000 0.217 213 D C 0.486 176.739 176.300 -0.077 0.000 1.050 213 D CA 0.536 54.493 54.000 -0.071 0.000 0.856 213 D CB 0.238 41.005 40.800 -0.055 0.000 0.922 213 D HN 0.490 nan 8.370 nan 0.000 0.518 214 A N 1.942 124.694 122.820 -0.114 0.000 2.332 214 A HA 0.412 4.733 4.320 0.002 0.000 0.258 214 A C -2.206 175.314 177.584 -0.107 0.000 1.087 214 A CA -0.988 50.977 52.037 -0.121 0.000 0.802 214 A CB -0.094 18.799 19.000 -0.177 0.000 1.042 214 A HN -0.116 nan 8.150 nan 0.000 0.489 215 P HA 0.237 nan 4.420 nan 0.000 0.266 215 P C 0.075 177.379 177.300 0.005 0.000 1.195 215 P CA 0.811 63.899 63.100 -0.021 0.000 0.768 215 P CB 0.138 31.840 31.700 0.004 0.000 0.838 216 D N 1.864 122.300 120.400 0.061 0.000 2.870 216 D HA 0.071 4.713 4.640 0.002 0.000 0.241 216 D C 0.314 176.751 176.300 0.229 0.000 1.234 216 D CA -0.104 54.001 54.000 0.174 0.000 0.844 216 D CB -0.359 40.509 40.800 0.114 0.000 1.051 216 D HN 0.517 nan 8.370 nan 0.000 0.469 217 E N 0.083 120.419 120.200 0.227 0.000 2.308 217 E HA 0.316 4.667 4.350 0.002 0.000 0.275 217 E C -0.623 176.098 176.600 0.201 0.000 0.890 217 E CA -0.629 55.860 56.400 0.147 0.000 0.754 217 E CB 1.540 31.287 29.700 0.077 0.000 1.207 217 E HN 0.489 nan 8.360 nan 0.000 0.426 218 E N 2.126 122.399 120.200 0.120 0.000 2.373 218 E HA 0.248 4.599 4.350 0.002 0.000 0.263 218 E C -0.807 175.840 176.600 0.079 0.000 1.073 218 E CA -0.301 56.176 56.400 0.129 0.000 0.894 218 E CB 1.180 30.891 29.700 0.018 0.000 1.008 218 E HN 0.193 nan 8.360 nan 0.000 0.420 219 T N 3.079 117.678 114.554 0.075 0.000 2.795 219 T HA 0.367 4.718 4.350 0.002 0.000 0.282 219 T C -0.289 174.438 174.700 0.046 0.000 0.980 219 T CA -0.605 61.526 62.100 0.051 0.000 1.012 219 T CB 0.458 69.345 68.868 0.033 0.000 0.936 219 T HN 0.341 nan 8.240 nan 0.000 0.457 220 L N 4.359 125.610 121.223 0.046 0.000 2.287 220 L HA 0.567 4.909 4.340 0.002 0.000 0.287 220 L C -0.603 176.305 176.870 0.064 0.000 1.022 220 L CA -0.684 54.184 54.840 0.045 0.000 0.814 220 L CB 1.009 43.088 42.059 0.034 0.000 1.217 220 L HN 0.360 nan 8.230 nan 0.000 0.420 221 L N 3.155 124.419 121.223 0.068 0.000 2.346 221 L HA 0.517 4.858 4.340 0.002 0.000 0.274 221 L C -0.321 176.600 176.870 0.085 0.000 1.007 221 L CA -0.583 54.313 54.840 0.094 0.000 0.818 221 L CB 2.354 44.471 42.059 0.097 0.000 1.284 221 L HN 0.556 nan 8.230 nan 0.000 0.424 222 E N 2.925 123.187 120.200 0.103 0.000 2.133 222 E HA 0.524 4.875 4.350 0.002 0.000 0.274 222 E C -1.256 175.425 176.600 0.134 0.000 0.930 222 E CA -0.470 55.979 56.400 0.081 0.000 0.770 222 E CB 1.349 31.098 29.700 0.080 0.000 1.104 222 E HN 0.415 nan 8.360 nan 0.000 0.403 223 I N 4.700 125.316 120.570 0.077 0.000 2.389 223 I HA 0.271 4.442 4.170 0.002 0.000 0.288 223 I C -0.237 175.878 176.117 -0.003 0.000 0.999 223 I CA -0.690 60.645 61.300 0.058 0.000 1.129 223 I CB 1.205 39.230 38.000 0.041 0.000 1.288 223 I HN 0.464 nan 8.210 nan 0.000 0.444 224 H N 6.126 125.122 119.070 -0.124 0.000 2.457 224 H HA 0.506 5.063 4.556 0.002 0.000 0.335 224 H C -1.213 173.981 175.328 -0.224 0.000 1.115 224 H CA -0.421 55.608 56.048 -0.032 0.000 1.219 224 H CB 1.990 31.753 29.762 0.001 0.000 1.471 224 H HN 0.320 nan 8.280 nan 0.000 0.491 225 F N 0.587 120.611 119.950 0.123 0.000 2.577 225 F HA 0.254 4.782 4.527 0.002 0.000 0.318 225 F C 0.220 176.055 175.800 0.058 0.000 1.065 225 F CA -0.795 57.237 58.000 0.054 0.000 0.929 225 F CB 2.275 41.289 39.000 0.025 0.000 1.237 225 F HN 0.473 nan 8.300 nan 0.000 0.468 226 E N 1.938 122.263 120.200 0.207 0.000 2.241 226 E HA 0.275 4.626 4.350 0.002 0.000 0.263 226 E C -0.849 175.800 176.600 0.082 0.000 0.882 226 E CA -0.553 55.925 56.400 0.130 0.000 0.769 226 E CB 0.689 30.449 29.700 0.100 0.000 1.185 226 E HN 0.690 nan 8.360 nan 0.000 0.415 227 N N 3.409 122.127 118.700 0.030 0.000 2.714 227 N HA -0.247 4.494 4.740 0.002 0.000 0.252 227 N C 0.611 176.129 175.510 0.013 0.000 1.014 227 N CA 1.469 54.508 53.050 -0.018 0.000 0.735 227 N CB -1.299 37.170 38.487 -0.030 0.000 0.924 227 N HN 0.995 nan 8.380 nan 0.000 0.540 228 G N -1.228 107.610 108.800 0.063 0.000 2.184 228 G HA2 -0.318 3.643 3.960 0.002 0.000 0.264 228 G HA3 -0.318 3.643 3.960 0.002 0.000 0.264 228 G C 0.096 175.072 174.900 0.128 0.000 0.975 228 G CA 0.494 45.665 45.100 0.118 0.000 0.642 228 G HN 0.545 nan 8.290 nan 0.000 0.536 229 I N 1.708 122.338 120.570 0.101 0.000 2.354 229 I HA 0.324 4.496 4.170 0.002 0.000 0.292 229 I C -2.207 173.814 176.117 -0.159 0.000 0.989 229 I CA -2.610 58.622 61.300 -0.113 0.000 1.188 229 I CB 1.965 39.938 38.000 -0.046 0.000 1.342 229 I HN -0.187 nan 8.210 nan 0.000 0.457 230 P HA -0.019 nan 4.420 nan 0.000 0.267 230 P C 0.612 177.753 177.300 -0.266 0.000 1.205 230 P CA 0.080 62.793 63.100 -0.645 0.000 0.765 230 P CB 0.775 32.093 31.700 -0.636 0.000 0.828 231 V N 0.282 120.094 119.914 -0.170 0.000 3.548 231 V HA 0.402 4.523 4.120 0.002 0.000 0.279 231 V C 0.334 176.403 176.094 -0.041 0.000 1.446 231 V CA 0.476 62.751 62.300 -0.041 0.000 1.023 231 V CB -0.305 31.518 31.823 0.001 0.000 0.820 231 V HN 0.406 nan 8.190 nan 0.000 0.438 232 K N 0.186 120.549 120.400 -0.062 0.000 2.572 232 K HA 0.657 4.979 4.320 0.002 0.000 0.263 232 K C -2.270 174.339 176.600 0.015 0.000 0.932 232 K CA -0.420 55.821 56.287 -0.077 0.000 0.838 232 K CB 3.150 35.477 32.500 -0.288 0.000 1.366 232 K HN 0.006 nan 8.250 nan 0.000 0.425 233 V N 3.483 123.418 119.914 0.034 0.000 2.531 233 V HA 0.483 4.604 4.120 0.002 0.000 0.301 233 V C -0.784 175.357 176.094 0.078 0.000 1.034 233 V CA -0.816 61.550 62.300 0.110 0.000 0.865 233 V CB 1.799 33.725 31.823 0.173 0.000 0.995 233 V HN 0.503 nan 8.190 nan 0.000 0.424 234 V N 4.044 124.037 119.914 0.131 0.000 2.540 234 V HA 0.462 4.583 4.120 0.002 0.000 0.302 234 V C -0.044 176.126 176.094 0.126 0.000 1.035 234 V CA -0.827 61.527 62.300 0.089 0.000 0.873 234 V CB 2.048 33.933 31.823 0.105 0.000 0.992 234 V HN 0.851 nan 8.190 nan 0.000 0.428 235 N N 3.990 122.757 118.700 0.111 0.000 2.408 235 N HA 0.287 5.028 4.740 0.002 0.000 0.257 235 N C 0.679 176.239 175.510 0.084 0.000 1.064 235 N CA -0.182 52.951 53.050 0.139 0.000 0.952 235 N CB 1.476 40.077 38.487 0.189 0.000 1.093 235 N HN 0.687 nan 8.380 nan 0.000 0.490 236 L N 3.120 124.389 121.223 0.076 0.000 2.395 236 L HA -0.020 4.321 4.340 0.002 0.000 0.218 236 L C 1.761 178.656 176.870 0.042 0.000 1.130 236 L CA 0.843 55.715 54.840 0.053 0.000 0.826 236 L CB 0.064 42.150 42.059 0.046 0.000 0.941 236 L HN 0.480 nan 8.230 nan 0.000 0.451 237 K N -0.277 120.152 120.400 0.049 0.000 2.287 237 K HA -0.034 4.287 4.320 0.002 0.000 0.199 237 K C 1.203 177.827 176.600 0.040 0.000 1.061 237 K CA 0.901 57.211 56.287 0.039 0.000 0.976 237 K CB 0.205 32.728 32.500 0.039 0.000 0.898 237 K HN 0.219 nan 8.250 nan 0.000 0.492 238 D N -1.027 119.403 120.400 0.051 0.000 2.407 238 D HA 0.073 4.714 4.640 0.002 0.000 0.208 238 D C 1.090 177.408 176.300 0.030 0.000 1.083 238 D CA 0.681 54.708 54.000 0.045 0.000 0.844 238 D CB 0.713 41.548 40.800 0.059 0.000 0.967 238 D HN 0.217 nan 8.370 nan 0.000 0.506 239 G N -0.165 108.651 108.800 0.027 0.000 2.199 239 G HA2 -0.277 3.684 3.960 0.002 0.000 0.254 239 G HA3 -0.277 3.684 3.960 0.002 0.000 0.254 239 G C 0.466 175.353 174.900 -0.022 0.000 0.982 239 G CA 0.292 45.396 45.100 0.007 0.000 0.632 239 G HN 0.446 nan 8.290 nan 0.000 0.529 240 T N 1.878 116.408 114.554 -0.039 0.000 2.905 240 T HA 0.392 4.743 4.350 0.002 0.000 0.299 240 T C 0.121 174.721 174.700 -0.167 0.000 1.024 240 T CA 0.844 62.856 62.100 -0.147 0.000 1.151 240 T CB 0.790 69.494 68.868 -0.272 0.000 0.987 240 T HN 0.456 nan 8.240 nan 0.000 0.535 241 E N 2.496 122.591 120.200 -0.175 0.000 2.234 241 E HA 0.359 4.710 4.350 0.002 0.000 0.266 241 E C -0.674 175.828 176.600 -0.163 0.000 0.877 241 E CA -1.094 55.223 56.400 -0.139 0.000 0.758 241 E CB 1.560 31.207 29.700 -0.088 0.000 1.170 241 E HN 0.286 nan 8.360 nan 0.000 0.415 242 K N 1.676 121.993 120.400 -0.138 0.000 2.397 242 K HA 0.315 4.637 4.320 0.002 0.000 0.253 242 K C 0.395 176.976 176.600 -0.030 0.000 0.932 242 K CA -0.460 55.776 56.287 -0.084 0.000 0.795 242 K CB 1.957 34.415 32.500 -0.070 0.000 1.159 242 K HN 0.691 nan 8.250 nan 0.000 0.424 243 T N -2.916 111.630 114.554 -0.013 0.000 2.954 243 T HA 0.030 4.381 4.350 0.002 0.000 0.252 243 T C 0.403 175.128 174.700 0.041 0.000 0.983 243 T CA -0.081 62.019 62.100 0.000 0.000 0.941 243 T CB 0.062 68.919 68.868 -0.019 0.000 1.141 243 T HN 0.452 nan 8.240 nan 0.000 0.500 244 D N 3.657 124.087 120.400 0.050 0.000 2.425 244 D HA 0.206 4.848 4.640 0.002 0.000 0.247 244 D C -1.126 175.246 176.300 0.121 0.000 1.147 244 D CA -1.899 52.145 54.000 0.074 0.000 0.879 244 D CB 1.445 42.283 40.800 0.063 0.000 1.179 244 D HN -0.017 nan 8.370 nan 0.000 0.456 245 P HA -0.155 nan 4.420 nan 0.000 0.217 245 P C 1.494 178.904 177.300 0.183 0.000 1.150 245 P CA 0.481 63.717 63.100 0.226 0.000 0.832 245 P CB 0.120 31.954 31.700 0.224 0.000 0.787 246 L N 0.590 121.878 121.223 0.108 0.000 2.027 246 L HA -0.098 4.244 4.340 0.002 0.000 0.206 246 L C 2.260 179.242 176.870 0.187 0.000 1.074 246 L CA 1.926 56.837 54.840 0.119 0.000 0.745 246 L CB -1.417 40.689 42.059 0.078 0.000 0.898 246 L HN -0.125 nan 8.230 nan 0.000 0.433 247 E N -0.445 119.845 120.200 0.150 0.000 2.110 247 E HA -0.228 4.123 4.350 0.002 0.000 0.193 247 E C 2.132 178.849 176.600 0.195 0.000 0.988 247 E CA 1.555 58.044 56.400 0.149 0.000 0.804 247 E CB -0.417 29.338 29.700 0.093 0.000 0.745 247 E HN 0.600 nan 8.360 nan 0.000 0.458 248 L N -0.746 120.599 121.223 0.203 0.000 2.093 248 L HA -0.073 4.268 4.340 0.002 0.000 0.208 248 L C 2.165 179.206 176.870 0.285 0.000 1.085 248 L CA 1.584 56.564 54.840 0.234 0.000 0.755 248 L CB -0.909 41.267 42.059 0.194 0.000 0.904 248 L HN -0.038 nan 8.230 nan 0.000 0.435 249 F N 0.989 121.055 119.950 0.193 0.000 2.146 249 F HA -0.081 4.448 4.527 0.002 0.000 0.298 249 F C 2.433 178.333 175.800 0.167 0.000 1.096 249 F CA 1.750 59.859 58.000 0.182 0.000 1.275 249 F CB -0.209 38.870 39.000 0.131 0.000 1.008 249 F HN 0.193 nan 8.300 nan 0.000 0.480 250 E N -1.068 119.279 120.200 0.246 0.000 2.110 250 E HA -0.286 4.065 4.350 0.002 0.000 0.193 250 E C 1.989 178.668 176.600 0.131 0.000 0.988 250 E CA 1.454 57.968 56.400 0.190 0.000 0.804 250 E CB -0.581 29.255 29.700 0.227 0.000 0.745 250 E HN 0.564 nan 8.360 nan 0.000 0.458 251 Y N 1.538 121.857 120.300 0.032 0.000 2.200 251 Y HA -0.163 4.388 4.550 0.002 0.000 0.290 251 Y C 2.020 177.897 175.900 -0.039 0.000 1.137 251 Y CA 1.169 59.277 58.100 0.014 0.000 1.163 251 Y CB -0.261 38.216 38.460 0.029 0.000 0.988 251 Y HN -0.070 nan 8.280 nan 0.000 0.518 252 L N 0.001 121.127 121.223 -0.162 0.000 2.042 252 L HA -0.290 4.051 4.340 0.002 0.000 0.210 252 L C 2.211 178.866 176.870 -0.357 0.000 1.076 252 L CA 1.439 56.100 54.840 -0.298 0.000 0.749 252 L CB -0.734 41.174 42.059 -0.252 0.000 0.893 252 L HN 0.248 nan 8.230 nan 0.000 0.432 253 N N 0.256 118.745 118.700 -0.351 0.000 2.069 253 N HA -0.197 4.544 4.740 0.002 0.000 0.191 253 N C 1.757 177.159 175.510 -0.179 0.000 1.031 253 N CA 1.432 54.323 53.050 -0.265 0.000 0.852 253 N CB -0.166 38.345 38.487 0.040 0.000 1.018 253 N HN 0.442 nan 8.380 nan 0.000 0.423 254 E N 0.078 120.213 120.200 -0.108 0.000 2.051 254 E HA -0.086 4.265 4.350 0.002 0.000 0.192 254 E C 2.022 178.503 176.600 -0.199 0.000 0.991 254 E CA 0.892 57.246 56.400 -0.077 0.000 0.799 254 E CB -0.034 29.645 29.700 -0.034 0.000 0.748 254 E HN 0.063 nan 8.360 nan 0.000 0.449 255 V N 1.027 120.719 119.914 -0.370 0.000 2.343 255 V HA -0.198 3.923 4.120 0.002 0.000 0.247 255 V C 2.347 178.301 176.094 -0.234 0.000 1.051 255 V CA 2.018 64.120 62.300 -0.332 0.000 1.036 255 V CB -0.997 30.561 31.823 -0.442 0.000 0.654 255 V HN 0.423 nan 8.190 nan 0.000 0.451 256 G N -0.377 108.267 108.800 -0.261 0.000 2.421 256 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 256 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 256 G C 1.783 176.528 174.900 -0.258 0.000 1.171 256 G CA 1.088 46.038 45.100 -0.249 0.000 0.775 256 G HN 0.606 nan 8.290 nan 0.000 0.543 257 A N 0.821 123.459 122.820 -0.303 0.000 1.902 257 A HA -0.007 4.315 4.320 0.002 0.000 0.217 257 A C 2.305 179.810 177.584 -0.133 0.000 1.181 257 A CA 2.043 53.916 52.037 -0.273 0.000 0.623 257 A CB -0.357 18.481 19.000 -0.270 0.000 0.818 257 A HN 0.383 nan 8.150 nan 0.000 0.443 258 K N -0.099 120.241 120.400 -0.100 0.000 2.209 258 K HA -0.034 4.287 4.320 0.002 0.000 0.204 258 K C 0.771 177.319 176.600 -0.087 0.000 1.048 258 K CA 1.240 57.489 56.287 -0.064 0.000 0.940 258 K CB -0.042 32.428 32.500 -0.050 0.000 0.729 258 K HN 0.412 nan 8.250 nan 0.000 0.451 259 N N -0.380 118.249 118.700 -0.118 0.000 2.214 259 N HA 0.052 4.793 4.740 0.002 0.000 0.214 259 N C 0.301 175.716 175.510 -0.159 0.000 1.132 259 N CA 0.691 53.664 53.050 -0.129 0.000 0.856 259 N CB 1.545 39.966 38.487 -0.109 0.000 1.020 259 N HN 0.306 nan 8.380 nan 0.000 0.509 260 G N 0.672 109.374 108.800 -0.163 0.000 2.143 260 G HA2 -0.257 3.705 3.960 0.002 0.000 0.248 260 G HA3 -0.257 3.705 3.960 0.002 0.000 0.248 260 G C 0.016 174.808 174.900 -0.180 0.000 0.991 260 G CA 0.048 45.039 45.100 -0.182 0.000 0.689 260 G HN 0.177 nan 8.290 nan 0.000 0.522 261 V N -0.204 119.605 119.914 -0.175 0.000 2.546 261 V HA 0.693 4.814 4.120 0.002 0.000 0.284 261 V C 1.528 177.522 176.094 -0.167 0.000 1.050 261 V CA 1.153 63.361 62.300 -0.153 0.000 0.981 261 V CB 1.234 32.969 31.823 -0.145 0.000 0.990 261 V HN 1.841 nan 8.190 nan 0.000 0.474 262 G N 4.145 112.877 108.800 -0.113 0.000 2.168 262 G HA2 -0.167 3.794 3.960 0.002 0.000 0.197 262 G HA3 -0.167 3.794 3.960 0.002 0.000 0.197 262 G C 0.145 175.042 174.900 -0.004 0.000 0.997 262 G CA -0.443 44.605 45.100 -0.086 0.000 0.658 262 G HN 0.603 nan 8.290 nan 0.000 0.513 263 R N -0.349 120.149 120.500 -0.003 0.000 2.390 263 R HA 0.679 5.020 4.340 0.002 0.000 0.291 263 R C -0.442 175.939 176.300 0.135 0.000 1.070 263 R CA -0.336 55.821 56.100 0.095 0.000 1.014 263 R CB 1.382 31.652 30.300 -0.050 0.000 1.007 263 R HN 0.333 nan 8.270 nan 0.000 0.466 264 L N 1.738 123.105 121.223 0.240 0.000 2.455 264 L HA 0.417 4.759 4.340 0.002 0.000 0.264 264 L C -1.705 175.316 176.870 0.251 0.000 0.968 264 L CA -0.458 54.524 54.840 0.236 0.000 0.827 264 L CB 2.263 44.496 42.059 0.291 0.000 1.317 264 L HN 0.530 nan 8.230 nan 0.000 0.407 265 D N 6.018 126.524 120.400 0.176 0.000 2.542 265 D HA 0.640 5.281 4.640 0.002 0.000 0.252 265 D C -1.082 175.282 176.300 0.107 0.000 1.222 265 D CA -0.152 53.917 54.000 0.115 0.000 0.895 265 D CB 1.284 42.138 40.800 0.090 0.000 1.207 265 D HN 0.769 nan 8.370 nan 0.000 0.558 266 M N 0.890 120.556 119.600 0.111 0.000 2.721 266 M HA 0.579 5.060 4.480 0.002 0.000 0.271 266 M C -1.884 174.465 176.300 0.082 0.000 1.259 266 M CA -0.922 54.440 55.300 0.103 0.000 0.835 266 M CB 2.035 34.716 32.600 0.135 0.000 1.689 266 M HN -0.092 nan 8.290 nan 0.000 0.470 267 V N 2.027 121.979 119.914 0.064 0.000 2.384 267 V HA 0.489 4.611 4.120 0.002 0.000 0.287 267 V C -0.484 175.645 176.094 0.058 0.000 1.020 267 V CA -0.340 61.993 62.300 0.056 0.000 0.850 267 V CB 1.436 33.282 31.823 0.040 0.000 0.987 267 V HN 0.895 nan 8.190 nan 0.000 0.436 268 E N 4.300 124.547 120.200 0.079 0.000 2.221 268 E HA 0.460 4.811 4.350 0.002 0.000 0.268 268 E C -1.051 175.612 176.600 0.105 0.000 0.933 268 E CA -1.018 55.437 56.400 0.091 0.000 0.809 268 E CB 1.682 31.474 29.700 0.152 0.000 1.190 268 E HN 0.521 nan 8.360 nan 0.000 0.406 269 N N 2.359 121.110 118.700 0.085 0.000 2.458 269 N HA 0.159 4.900 4.740 0.002 0.000 0.270 269 N C -0.324 175.315 175.510 0.214 0.000 1.102 269 N CA -0.175 52.946 53.050 0.119 0.000 0.967 269 N CB 1.084 39.616 38.487 0.075 0.000 1.078 269 N HN 0.340 nan 8.380 nan 0.000 0.471 270 R N 0.790 121.446 120.500 0.259 0.000 2.583 270 R HA 0.194 4.535 4.340 0.002 0.000 0.268 270 R C 0.893 177.473 176.300 0.466 0.000 1.101 270 R CA -0.548 55.795 56.100 0.405 0.000 1.180 270 R CB 0.615 31.081 30.300 0.278 0.000 1.128 270 R HN 0.472 nan 8.270 nan 0.000 0.568 271 F N 0.882 121.048 119.950 0.360 0.000 2.220 271 F HA 0.240 4.769 4.527 0.002 0.000 0.290 271 F C 0.732 176.620 175.800 0.147 0.000 1.080 271 F CA 0.665 58.812 58.000 0.245 0.000 1.318 271 F CB 0.376 39.509 39.000 0.222 0.000 1.063 271 F HN 0.217 nan 8.300 nan 0.000 0.498 272 I N 1.075 121.703 120.570 0.096 0.000 2.312 272 I HA 0.492 4.663 4.170 0.002 0.000 0.290 272 I C 0.393 176.540 176.117 0.050 0.000 1.008 272 I CA 0.093 61.378 61.300 -0.024 0.000 1.226 272 I CB 0.419 38.396 38.000 -0.038 0.000 1.371 272 I HN 0.390 nan 8.210 nan 0.000 0.468 273 G N 5.279 114.100 108.800 0.034 0.000 2.466 273 G HA2 -0.115 3.846 3.960 0.002 0.000 0.316 273 G HA3 -0.115 3.846 3.960 0.002 0.000 0.316 273 G C -0.195 174.748 174.900 0.072 0.000 1.270 273 G CA -0.451 44.679 45.100 0.051 0.000 0.982 273 G HN 0.458 nan 8.290 nan 0.000 0.506 274 I N -0.127 120.485 120.570 0.070 0.000 3.744 274 I HA 0.393 4.564 4.170 0.002 0.000 0.240 274 I C 0.942 177.111 176.117 0.088 0.000 1.096 274 I CA 0.305 61.648 61.300 0.073 0.000 1.558 274 I CB 0.278 38.308 38.000 0.050 0.000 1.531 274 I HN 0.318 nan 8.210 nan 0.000 0.459 275 K N 0.399 120.842 120.400 0.072 0.000 2.426 275 K HA 0.614 4.935 4.320 0.002 0.000 0.251 275 K C -1.184 175.457 176.600 0.069 0.000 0.941 275 K CA -0.384 55.947 56.287 0.073 0.000 0.808 275 K CB 2.702 35.233 32.500 0.052 0.000 1.265 275 K HN 0.065 nan 8.250 nan 0.000 0.432 276 S N 1.249 116.996 115.700 0.077 0.000 2.540 276 S HA 0.389 4.860 4.470 0.002 0.000 0.275 276 S C -1.546 173.084 174.600 0.050 0.000 1.123 276 S CA -0.854 57.382 58.200 0.061 0.000 0.907 276 S CB 1.318 64.565 63.200 0.078 0.000 1.081 276 S HN 0.527 nan 8.310 nan 0.000 0.476 277 R N 2.460 122.973 120.500 0.023 0.000 2.265 277 R HA 0.617 4.958 4.340 0.002 0.000 0.319 277 R C -0.093 176.175 176.300 -0.053 0.000 1.006 277 R CA -0.114 55.988 56.100 0.004 0.000 0.880 277 R CB 0.656 30.960 30.300 0.006 0.000 1.077 277 R HN 0.827 nan 8.270 nan 0.000 0.454 278 G N 1.607 110.352 108.800 -0.092 0.000 2.563 278 G HA2 0.526 4.487 3.960 0.002 0.000 0.302 278 G HA3 0.526 4.487 3.960 0.002 0.000 0.302 278 G C -1.555 173.090 174.900 -0.425 0.000 1.301 278 G CA -0.385 44.506 45.100 -0.349 0.000 0.965 278 G HN 0.372 nan 8.290 nan 0.000 0.480 279 V N 1.256 120.817 119.914 -0.587 0.000 2.487 279 V HA 0.531 4.652 4.120 0.002 0.000 0.298 279 V C -1.268 174.564 176.094 -0.436 0.000 1.028 279 V CA -0.657 61.428 62.300 -0.358 0.000 0.860 279 V CB 0.938 32.555 31.823 -0.344 0.000 0.991 279 V HN 0.655 nan 8.190 nan 0.000 0.427 280 Y N 2.012 122.391 120.300 0.130 0.000 2.462 280 Y HA 0.612 5.163 4.550 0.002 0.000 0.346 280 Y C 0.231 176.255 175.900 0.208 0.000 0.976 280 Y CA -0.959 57.225 58.100 0.140 0.000 1.044 280 Y CB 2.118 40.719 38.460 0.235 0.000 1.230 280 Y HN 0.555 nan 8.280 nan 0.000 0.455 281 E N 1.621 122.028 120.200 0.345 0.000 2.235 281 E HA 0.392 4.743 4.350 0.002 0.000 0.252 281 E C -1.123 175.576 176.600 0.166 0.000 0.886 281 E CA -0.585 55.973 56.400 0.263 0.000 0.767 281 E CB 1.477 31.388 29.700 0.352 0.000 1.205 281 E HN 0.540 nan 8.360 nan 0.000 0.421 282 T N 3.692 118.260 114.554 0.024 0.000 3.504 282 T HA 0.168 4.519 4.350 0.002 0.000 0.286 282 T C -1.973 172.584 174.700 -0.238 0.000 1.530 282 T CA -1.173 60.904 62.100 -0.039 0.000 1.652 282 T CB 0.639 69.519 68.868 0.019 0.000 0.895 282 T HN 0.257 nan 8.240 nan 0.000 0.674 283 P HA -0.035 nan 4.420 nan 0.000 0.215 283 P C 1.799 178.886 177.300 -0.355 0.000 1.157 283 P CA 0.994 63.816 63.100 -0.463 0.000 0.859 283 P CB 0.027 31.287 31.700 -0.733 0.000 0.786 284 G N 0.219 108.764 108.800 -0.425 0.000 2.396 284 G HA2 -0.105 3.856 3.960 0.002 0.000 0.214 284 G HA3 -0.105 3.856 3.960 0.002 0.000 0.214 284 G C 1.831 176.589 174.900 -0.236 0.000 1.166 284 G CA 0.924 45.752 45.100 -0.453 0.000 0.793 284 G HN 0.342 nan 8.290 nan 0.000 0.533 285 A N 0.317 123.081 122.820 -0.094 0.000 1.969 285 A HA 0.027 4.348 4.320 0.002 0.000 0.218 285 A C 2.476 180.045 177.584 -0.024 0.000 1.169 285 A CA 2.302 54.392 52.037 0.088 0.000 0.635 285 A CB -0.824 18.085 19.000 -0.151 0.000 0.810 285 A HN 0.279 nan 8.150 nan 0.000 0.445 286 T N 0.547 115.035 114.554 -0.111 0.000 2.684 286 T HA -0.145 4.206 4.350 0.002 0.000 0.267 286 T C 1.776 176.521 174.700 0.076 0.000 1.036 286 T CA 1.667 63.735 62.100 -0.054 0.000 1.148 286 T CB -0.445 68.375 68.868 -0.080 0.000 0.863 286 T HN 0.467 nan 8.240 nan 0.000 0.436 287 I N 0.524 121.120 120.570 0.043 0.000 2.127 287 I HA -0.172 3.999 4.170 0.002 0.000 0.241 287 I C 2.347 178.590 176.117 0.211 0.000 1.075 287 I CA 0.993 62.345 61.300 0.086 0.000 1.334 287 I CB -0.423 37.582 38.000 0.009 0.000 1.040 287 I HN 0.163 nan 8.210 nan 0.000 0.405 288 L N 0.187 121.587 121.223 0.294 0.000 2.042 288 L HA -0.215 4.126 4.340 0.002 0.000 0.210 288 L C 2.254 179.444 176.870 0.533 0.000 1.076 288 L CA 1.912 57.018 54.840 0.444 0.000 0.749 288 L CB -0.677 41.715 42.059 0.556 0.000 0.893 288 L HN 0.298 nan 8.230 nan 0.000 0.432 289 W N -0.605 120.797 121.300 0.169 0.000 2.358 289 W HA -0.211 4.451 4.660 0.002 0.000 0.303 289 W C 2.461 179.062 176.519 0.137 0.000 1.208 289 W CA 1.056 58.492 57.345 0.152 0.000 1.274 289 W CB -0.084 29.444 29.460 0.114 0.000 1.138 289 W HN 0.185 nan 8.180 nan 0.000 0.515 290 I N 0.187 120.958 120.570 0.334 0.000 2.252 290 I HA -0.280 3.891 4.170 0.002 0.000 0.245 290 I C 2.614 178.815 176.117 0.139 0.000 1.102 290 I CA 1.410 62.825 61.300 0.190 0.000 1.385 290 I CB -0.785 37.298 38.000 0.140 0.000 1.064 290 I HN -0.162 nan 8.210 nan 0.000 0.414 291 A N -0.090 122.849 122.820 0.198 0.000 1.902 291 A HA -0.295 4.026 4.320 0.002 0.000 0.217 291 A C 2.343 179.961 177.584 0.055 0.000 1.181 291 A CA 1.825 53.982 52.037 0.201 0.000 0.623 291 A CB -1.092 18.123 19.000 0.359 0.000 0.818 291 A HN 0.545 nan 8.150 nan 0.000 0.443 292 H N -0.392 118.627 119.070 -0.085 0.000 2.321 292 H HA -0.161 4.396 4.556 0.002 0.000 0.300 292 H C 2.356 177.453 175.328 -0.385 0.000 1.087 292 H CA 2.061 57.791 56.048 -0.529 0.000 1.319 292 H CB -0.027 29.507 29.762 -0.381 0.000 1.379 292 H HN 0.386 nan 8.280 nan 0.000 0.501 293 R N 1.138 121.498 120.500 -0.233 0.000 2.091 293 R HA -0.144 4.197 4.340 0.002 0.000 0.238 293 R C 2.046 178.206 176.300 -0.234 0.000 1.136 293 R CA 2.157 58.112 56.100 -0.242 0.000 0.959 293 R CB -0.873 29.382 30.300 -0.076 0.000 0.856 293 R HN 0.443 nan 8.270 nan 0.000 0.437 294 D N -0.830 119.473 120.400 -0.162 0.000 2.097 294 D HA -0.167 4.475 4.640 0.002 0.000 0.195 294 D C 1.763 177.948 176.300 -0.192 0.000 0.989 294 D CA 1.239 55.159 54.000 -0.133 0.000 0.827 294 D CB -0.129 40.630 40.800 -0.068 0.000 0.966 294 D HN 0.234 nan 8.370 nan 0.000 0.456 295 L N 1.019 122.076 121.223 -0.276 0.000 2.083 295 L HA -0.104 4.237 4.340 0.002 0.000 0.209 295 L C 1.870 178.551 176.870 -0.315 0.000 1.083 295 L CA 1.756 56.417 54.840 -0.298 0.000 0.752 295 L CB -0.589 41.217 42.059 -0.421 0.000 0.899 295 L HN 0.103 nan 8.230 nan 0.000 0.433 296 E N -0.708 119.237 120.200 -0.424 0.000 2.171 296 E HA -0.211 4.140 4.350 0.002 0.000 0.197 296 E C 2.079 178.542 176.600 -0.228 0.000 0.997 296 E CA 0.923 57.104 56.400 -0.365 0.000 0.810 296 E CB -0.508 28.925 29.700 -0.446 0.000 0.738 296 E HN 0.707 nan 8.360 nan 0.000 0.467 297 G N 1.208 109.893 108.800 -0.191 0.000 2.442 297 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 297 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 297 G C 1.547 176.398 174.900 -0.083 0.000 1.141 297 G CA 0.459 45.485 45.100 -0.122 0.000 0.763 297 G HN 0.256 nan 8.290 nan 0.000 0.554 298 I N 0.792 121.307 120.570 -0.091 0.000 3.783 298 I HA 0.059 4.230 4.170 0.002 0.000 0.310 298 I C 2.460 178.560 176.117 -0.029 0.000 1.274 298 I CA 1.364 62.646 61.300 -0.031 0.000 1.294 298 I CB 0.376 38.338 38.000 -0.063 0.000 1.051 298 I HN 0.328 nan 8.210 nan 0.000 0.435 299 T N -2.297 112.204 114.554 -0.088 0.000 3.056 299 T HA 0.200 4.551 4.350 0.002 0.000 0.243 299 T C 0.874 175.513 174.700 -0.101 0.000 0.995 299 T CA -0.161 61.888 62.100 -0.086 0.000 1.091 299 T CB 0.014 68.812 68.868 -0.117 0.000 0.990 299 T HN 0.053 nan 8.240 nan 0.000 0.464 300 M N 2.878 122.398 119.600 -0.133 0.000 2.233 300 M HA 0.305 4.786 4.480 0.002 0.000 0.350 300 M C -0.428 175.809 176.300 -0.106 0.000 1.176 300 M CA -0.405 54.811 55.300 -0.140 0.000 1.150 300 M CB 0.902 33.393 32.600 -0.182 0.000 1.530 300 M HN 0.225 nan 8.290 nan 0.000 0.459 301 D N 2.675 123.015 120.400 -0.100 0.000 2.443 301 D HA -0.018 4.623 4.640 0.002 0.000 0.239 301 D C 0.975 177.230 176.300 -0.076 0.000 1.136 301 D CA 0.358 54.309 54.000 -0.081 0.000 0.879 301 D CB 0.931 41.685 40.800 -0.077 0.000 1.195 301 D HN 0.643 nan 8.370 nan 0.000 0.443 302 K N 2.020 122.383 120.400 -0.060 0.000 2.063 302 K HA -0.203 4.118 4.320 0.002 0.000 0.208 302 K C 1.229 177.816 176.600 -0.021 0.000 1.048 302 K CA 1.228 57.489 56.287 -0.043 0.000 0.928 302 K CB 0.138 32.613 32.500 -0.041 0.000 0.713 302 K HN 0.467 nan 8.250 nan 0.000 0.442 303 E N 0.372 120.555 120.200 -0.030 0.000 2.107 303 E HA -0.100 4.251 4.350 0.002 0.000 0.191 303 E C 2.155 178.752 176.600 -0.006 0.000 0.982 303 E CA 0.764 57.157 56.400 -0.013 0.000 0.809 303 E CB -0.208 29.472 29.700 -0.033 0.000 0.756 303 E HN 0.148 nan 8.360 nan 0.000 0.459 304 V N 1.943 121.827 119.914 -0.050 0.000 2.287 304 V HA -0.285 3.836 4.120 0.002 0.000 0.248 304 V C 2.559 178.585 176.094 -0.114 0.000 1.053 304 V CA 2.136 64.383 62.300 -0.087 0.000 1.027 304 V CB -0.547 31.206 31.823 -0.116 0.000 0.646 304 V HN 0.279 nan 8.190 nan 0.000 0.447 305 M N -0.542 118.994 119.600 -0.106 0.000 2.117 305 M HA -0.245 4.236 4.480 0.002 0.000 0.262 305 M C 2.260 178.491 176.300 -0.114 0.000 1.065 305 M CA 2.424 57.639 55.300 -0.142 0.000 1.114 305 M CB -0.436 32.090 32.600 -0.123 0.000 1.361 305 M HN 0.560 nan 8.290 nan 0.000 0.408 306 H N 0.280 119.286 119.070 -0.108 0.000 2.319 306 H HA -0.127 4.430 4.556 0.002 0.000 0.299 306 H C 1.803 177.086 175.328 -0.075 0.000 1.092 306 H CA 2.378 58.379 56.048 -0.079 0.000 1.302 306 H CB -0.136 29.591 29.762 -0.057 0.000 1.373 306 H HN 0.407 nan 8.280 nan 0.000 0.497 307 L N -0.127 121.124 121.223 0.045 0.000 2.056 307 L HA -0.152 4.189 4.340 0.002 0.000 0.207 307 L C 2.864 179.677 176.870 -0.095 0.000 1.078 307 L CA 1.121 55.970 54.840 0.015 0.000 0.749 307 L CB -0.409 41.667 42.059 0.029 0.000 0.901 307 L HN 0.281 nan 8.230 nan 0.000 0.433 308 R N 0.638 121.012 120.500 -0.211 0.000 2.083 308 R HA -0.187 4.154 4.340 0.002 0.000 0.237 308 R C 1.691 177.806 176.300 -0.307 0.000 1.137 308 R CA 1.988 57.830 56.100 -0.430 0.000 0.951 308 R CB -0.575 29.335 30.300 -0.651 0.000 0.851 308 R HN 0.336 nan 8.270 nan 0.000 0.434 309 D N 0.334 120.580 120.400 -0.256 0.000 2.144 309 D HA -0.176 4.465 4.640 0.002 0.000 0.199 309 D C 1.835 178.050 176.300 -0.141 0.000 0.984 309 D CA 1.079 54.963 54.000 -0.193 0.000 0.834 309 D CB -0.275 40.395 40.800 -0.217 0.000 0.955 309 D HN 0.272 nan 8.370 nan 0.000 0.465 310 M N -0.166 119.322 119.600 -0.187 0.000 2.159 310 M HA -0.129 4.352 4.480 0.002 0.000 0.263 310 M C 1.387 177.697 176.300 0.016 0.000 1.063 310 M CA 1.300 56.538 55.300 -0.103 0.000 1.110 310 M CB 0.113 32.654 32.600 -0.098 0.000 1.374 310 M HN -0.012 nan 8.290 nan 0.000 0.411 311 L N -0.616 120.656 121.223 0.081 0.000 2.567 311 L HA 0.139 4.481 4.340 0.002 0.000 0.225 311 L C 2.486 179.536 176.870 0.300 0.000 1.119 311 L CA 0.160 55.123 54.840 0.205 0.000 0.871 311 L CB -0.522 41.730 42.059 0.321 0.000 1.036 311 L HN 0.294 nan 8.230 nan 0.000 0.459 312 A N 1.132 124.098 122.820 0.243 0.000 1.933 312 A HA -0.072 4.249 4.320 0.002 0.000 0.218 312 A C -0.157 177.594 177.584 0.280 0.000 1.175 312 A CA 1.314 53.534 52.037 0.305 0.000 0.628 312 A CB -1.477 17.612 19.000 0.148 0.000 0.814 312 A HN 0.245 nan 8.150 nan 0.000 0.444 313 P HA -0.187 nan 4.420 nan 0.000 0.215 313 P C 1.512 178.911 177.300 0.165 0.000 1.153 313 P CA 1.722 64.908 63.100 0.142 0.000 0.853 313 P CB 0.035 31.776 31.700 0.069 0.000 0.788 314 K N -0.674 119.818 120.400 0.154 0.000 2.057 314 K HA -0.148 4.173 4.320 0.002 0.000 0.207 314 K C 1.893 178.577 176.600 0.141 0.000 1.049 314 K CA 1.376 57.736 56.287 0.121 0.000 0.931 314 K CB -1.432 31.122 32.500 0.090 0.000 0.714 314 K HN -0.022 nan 8.250 nan 0.000 0.440 315 F N 0.731 120.682 119.950 0.001 0.000 2.095 315 F HA -0.139 4.389 4.527 0.002 0.000 0.298 315 F C 1.909 177.721 175.800 0.021 0.000 1.104 315 F CA 1.818 59.770 58.000 -0.079 0.000 1.232 315 F CB -0.732 38.207 39.000 -0.102 0.000 0.987 315 F HN 0.103 nan 8.300 nan 0.000 0.475 316 A N -0.220 122.714 122.820 0.190 0.000 1.933 316 A HA -0.230 4.091 4.320 0.002 0.000 0.218 316 A C 2.274 179.963 177.584 0.176 0.000 1.175 316 A CA 1.703 53.838 52.037 0.163 0.000 0.628 316 A CB -1.028 18.157 19.000 0.309 0.000 0.814 316 A HN 0.581 nan 8.150 nan 0.000 0.444 317 E N 0.052 120.384 120.200 0.219 0.000 2.077 317 E HA -0.186 4.165 4.350 0.002 0.000 0.193 317 E C 1.945 178.593 176.600 0.079 0.000 0.989 317 E CA 1.249 57.779 56.400 0.217 0.000 0.800 317 E CB -0.225 29.585 29.700 0.183 0.000 0.746 317 E HN 0.644 nan 8.360 nan 0.000 0.452 318 L N 0.620 121.849 121.223 0.010 0.000 2.046 318 L HA -0.197 4.144 4.340 0.002 0.000 0.208 318 L C 2.626 179.482 176.870 -0.023 0.000 1.077 318 L CA 0.947 55.789 54.840 0.004 0.000 0.747 318 L CB -0.396 41.606 42.059 -0.095 0.000 0.896 318 L HN 0.240 nan 8.230 nan 0.000 0.432 319 I N -1.353 119.150 120.570 -0.112 0.000 2.142 319 I HA -0.357 3.814 4.170 0.002 0.000 0.240 319 I C 2.588 178.670 176.117 -0.058 0.000 1.078 319 I CA 1.597 62.875 61.300 -0.038 0.000 1.343 319 I CB -0.440 37.520 38.000 -0.067 0.000 1.046 319 I HN 0.155 nan 8.210 nan 0.000 0.405 320 Y N 2.256 122.421 120.300 -0.224 0.000 2.128 320 Y HA -0.287 4.264 4.550 0.002 0.000 0.284 320 Y C 2.291 178.001 175.900 -0.317 0.000 1.154 320 Y CA 1.875 59.763 58.100 -0.353 0.000 1.149 320 Y CB -0.227 37.778 38.460 -0.759 0.000 0.976 320 Y HN 0.204 nan 8.280 nan 0.000 0.505 321 N N -0.410 118.160 118.700 -0.217 0.000 2.494 321 N HA 0.061 4.802 4.740 0.002 0.000 0.182 321 N C 1.269 176.437 175.510 -0.569 0.000 1.076 321 N CA 1.263 53.949 53.050 -0.607 0.000 0.908 321 N CB 0.036 37.987 38.487 -0.892 0.000 0.967 321 N HN 0.520 nan 8.380 nan 0.000 0.449 322 G N -0.459 108.115 108.800 -0.377 0.000 2.138 322 G HA2 -0.226 3.735 3.960 0.002 0.000 0.193 322 G HA3 -0.226 3.735 3.960 0.002 0.000 0.193 322 G C 0.008 174.694 174.900 -0.356 0.000 0.998 322 G CA -0.450 44.431 45.100 -0.365 0.000 0.668 322 G HN 0.264 nan 8.290 nan 0.000 0.516 323 F N 0.320 120.228 119.950 -0.070 0.000 2.798 323 F HA 0.359 4.887 4.527 0.002 0.000 0.291 323 F C 1.831 177.603 175.800 -0.046 0.000 1.174 323 F CA -0.831 57.147 58.000 -0.036 0.000 1.392 323 F CB -0.133 38.819 39.000 -0.081 0.000 0.966 323 F HN 0.421 nan 8.300 nan 0.000 0.509 324 W N -0.021 121.190 121.300 -0.149 0.000 2.321 324 W HA -0.252 4.409 4.660 0.002 0.000 0.306 324 W C 0.491 176.758 176.519 -0.420 0.000 1.217 324 W CA 1.820 58.946 57.345 -0.365 0.000 1.257 324 W CB -0.354 28.771 29.460 -0.558 0.000 1.145 324 W HN 0.092 nan 8.180 nan 0.000 0.509 325 F N 1.361 121.470 119.950 0.265 0.000 2.713 325 F HA 0.086 4.614 4.527 0.002 0.000 0.294 325 F C 1.158 177.028 175.800 0.117 0.000 1.152 325 F CA 0.158 58.264 58.000 0.176 0.000 1.385 325 F CB -0.902 38.222 39.000 0.205 0.000 0.981 325 F HN -0.313 nan 8.300 nan 0.000 0.514 326 S N -0.945 114.881 115.700 0.210 0.000 2.646 326 S HA 0.384 4.855 4.470 0.002 0.000 0.276 326 S C -1.778 172.874 174.600 0.086 0.000 1.222 326 S CA -1.319 56.988 58.200 0.178 0.000 1.014 326 S CB 1.691 65.003 63.200 0.186 0.000 0.991 326 S HN -0.134 nan 8.310 nan 0.000 0.533 327 P HA -0.166 nan 4.420 nan 0.000 0.215 327 P C 1.579 178.891 177.300 0.021 0.000 1.153 327 P CA 1.321 64.445 63.100 0.040 0.000 0.853 327 P CB -0.058 31.652 31.700 0.018 0.000 0.788 328 E N -0.356 119.820 120.200 -0.040 0.000 2.150 328 E HA -0.172 4.180 4.350 0.002 0.000 0.193 328 E C 1.900 178.498 176.600 -0.003 0.000 0.985 328 E CA 1.115 57.475 56.400 -0.066 0.000 0.814 328 E CB -1.130 28.469 29.700 -0.168 0.000 0.752 328 E HN 0.180 nan 8.360 nan 0.000 0.466 329 M N 1.739 121.309 119.600 -0.050 0.000 2.132 329 M HA -0.093 4.388 4.480 0.002 0.000 0.263 329 M C 1.840 178.087 176.300 -0.089 0.000 1.065 329 M CA 1.656 56.885 55.300 -0.119 0.000 1.122 329 M CB -0.097 32.355 32.600 -0.246 0.000 1.365 329 M HN 0.025 nan 8.290 nan 0.000 0.411 330 E N -0.936 119.246 120.200 -0.031 0.000 2.118 330 E HA -0.229 4.122 4.350 0.002 0.000 0.195 330 E C 1.900 178.518 176.600 0.030 0.000 0.992 330 E CA 1.613 58.009 56.400 -0.006 0.000 0.804 330 E CB -0.540 29.181 29.700 0.035 0.000 0.741 330 E HN 0.623 nan 8.360 nan 0.000 0.458 331 F N 1.551 121.452 119.950 -0.082 0.000 2.075 331 F HA -0.177 4.351 4.527 0.002 0.000 0.297 331 F C 2.009 177.748 175.800 -0.101 0.000 1.113 331 F CA 1.320 59.277 58.000 -0.072 0.000 1.218 331 F CB -0.169 38.794 39.000 -0.062 0.000 0.984 331 F HN -0.110 nan 8.300 nan 0.000 0.472 332 L N -0.082 121.163 121.223 0.037 0.000 2.046 332 L HA -0.231 4.111 4.340 0.002 0.000 0.208 332 L C 2.530 179.174 176.870 -0.378 0.000 1.077 332 L CA 1.175 55.866 54.840 -0.250 0.000 0.747 332 L CB -0.804 41.053 42.059 -0.336 0.000 0.896 332 L HN 0.252 nan 8.230 nan 0.000 0.432 333 L N -0.429 120.649 121.223 -0.241 0.000 2.083 333 L HA -0.221 4.120 4.340 0.002 0.000 0.209 333 L C 2.880 179.686 176.870 -0.108 0.000 1.083 333 L CA 1.035 55.775 54.840 -0.167 0.000 0.752 333 L CB -0.671 41.313 42.059 -0.125 0.000 0.899 333 L HN 0.262 nan 8.230 nan 0.000 0.433 334 A N 0.107 122.850 122.820 -0.128 0.000 1.892 334 A HA -0.259 4.062 4.320 0.002 0.000 0.218 334 A C 2.511 180.030 177.584 -0.110 0.000 1.188 334 A CA 2.104 54.070 52.037 -0.118 0.000 0.631 334 A CB -0.782 18.127 19.000 -0.152 0.000 0.822 334 A HN 0.426 nan 8.150 nan 0.000 0.447 335 A N -1.522 121.216 122.820 -0.135 0.000 1.898 335 A HA 0.096 4.417 4.320 0.002 0.000 0.216 335 A C 1.923 179.542 177.584 0.058 0.000 1.181 335 A CA 1.479 53.479 52.037 -0.062 0.000 0.620 335 A CB -0.660 18.297 19.000 -0.071 0.000 0.819 335 A HN 0.421 nan 8.150 nan 0.000 0.442 336 F N 0.192 119.997 119.950 -0.242 0.000 2.186 336 F HA -0.034 4.494 4.527 0.002 0.000 0.299 336 F C 2.532 178.202 175.800 -0.217 0.000 1.090 336 F CA 0.883 58.714 58.000 -0.282 0.000 1.307 336 F CB -0.494 38.234 39.000 -0.454 0.000 1.019 336 F HN 0.152 nan 8.300 nan 0.000 0.489 337 R N 0.070 120.576 120.500 0.010 0.000 2.075 337 R HA -0.163 4.178 4.340 0.002 0.000 0.232 337 R C 2.186 178.448 176.300 -0.063 0.000 1.126 337 R CA 1.268 57.346 56.100 -0.036 0.000 0.963 337 R CB -0.384 29.896 30.300 -0.033 0.000 0.858 337 R HN 0.106 nan 8.270 nan 0.000 0.435 338 K N 1.143 121.502 120.400 -0.067 0.000 2.032 338 K HA -0.121 4.201 4.320 0.002 0.000 0.209 338 K C 1.859 178.393 176.600 -0.109 0.000 1.048 338 K CA 1.749 57.985 56.287 -0.084 0.000 0.927 338 K CB -0.357 32.094 32.500 -0.083 0.000 0.712 338 K HN 0.142 nan 8.250 nan 0.000 0.441 339 A N 0.289 123.029 122.820 -0.133 0.000 2.024 339 A HA -0.164 4.157 4.320 0.002 0.000 0.220 339 A C 1.779 179.259 177.584 -0.174 0.000 1.164 339 A CA 1.485 53.416 52.037 -0.177 0.000 0.643 339 A CB -0.391 18.452 19.000 -0.262 0.000 0.806 339 A HN 0.403 nan 8.150 nan 0.000 0.451 340 Q N 0.279 119.993 119.800 -0.143 0.000 2.425 340 Q HA 0.063 4.404 4.340 0.002 0.000 0.204 340 Q C -0.240 175.686 176.000 -0.123 0.000 0.933 340 Q CA 0.108 55.837 55.803 -0.123 0.000 0.939 340 Q CB 0.059 28.752 28.738 -0.075 0.000 1.044 340 Q HN 0.745 nan 8.270 nan 0.000 0.513 341 E N 2.224 122.346 120.200 -0.130 0.000 2.480 341 E HA -0.062 4.289 4.350 0.002 0.000 0.258 341 E C 0.137 176.609 176.600 -0.214 0.000 0.984 341 E CA -0.065 56.244 56.400 -0.152 0.000 0.930 341 E CB 0.216 29.834 29.700 -0.137 0.000 0.936 341 E HN 0.137 nan 8.360 nan 0.000 0.466 342 N N 0.702 119.229 118.700 -0.288 0.000 2.753 342 N HA -0.178 4.564 4.740 0.002 0.000 0.251 342 N C -0.566 174.797 175.510 -0.245 0.000 1.097 342 N CA 0.643 53.428 53.050 -0.441 0.000 0.786 342 N CB -1.316 36.789 38.487 -0.636 0.000 1.137 342 N HN 0.200 nan 8.380 nan 0.000 0.566 343 V N 1.445 121.256 119.914 -0.172 0.000 2.180 343 V HA 0.124 4.245 4.120 0.002 0.000 0.238 343 V C 0.665 176.721 176.094 -0.063 0.000 1.337 343 V CA 0.660 62.868 62.300 -0.154 0.000 1.338 343 V CB -0.033 31.666 31.823 -0.207 0.000 1.431 343 V HN 0.142 nan 8.190 nan 0.000 0.498 344 T N 2.561 117.112 114.554 -0.005 0.000 2.928 344 T HA 0.784 5.135 4.350 0.002 0.000 0.296 344 T C 0.291 175.072 174.700 0.135 0.000 1.000 344 T CA 0.096 62.268 62.100 0.120 0.000 0.989 344 T CB 1.894 70.859 68.868 0.162 0.000 1.005 344 T HN 0.882 nan 8.240 nan 0.000 0.442 345 G N 2.302 111.203 108.800 0.168 0.000 2.356 345 G HA2 0.452 4.413 3.960 0.002 0.000 0.266 345 G HA3 0.452 4.413 3.960 0.002 0.000 0.266 345 G C -2.181 172.803 174.900 0.139 0.000 1.312 345 G CA -0.870 44.302 45.100 0.119 0.000 0.922 345 G HN 0.802 nan 8.290 nan 0.000 0.480 346 K N -1.180 119.255 120.400 0.057 0.000 2.502 346 K HA 0.787 5.108 4.320 0.002 0.000 0.257 346 K C -1.569 175.031 176.600 -0.000 0.000 0.938 346 K CA -0.929 55.309 56.287 -0.082 0.000 0.819 346 K CB 2.787 35.007 32.500 -0.467 0.000 1.333 346 K HN 0.614 nan 8.250 nan 0.000 0.434 347 V N 1.523 121.459 119.914 0.036 0.000 2.540 347 V HA 0.347 4.468 4.120 0.002 0.000 0.302 347 V C -0.578 175.537 176.094 0.036 0.000 1.035 347 V CA -0.707 61.623 62.300 0.051 0.000 0.873 347 V CB 2.033 33.920 31.823 0.108 0.000 0.992 347 V HN 0.904 nan 8.190 nan 0.000 0.428 348 T N 4.513 119.079 114.554 0.021 0.000 2.744 348 T HA 0.546 4.898 4.350 0.002 0.000 0.291 348 T C -0.243 174.476 174.700 0.033 0.000 0.957 348 T CA -0.325 61.790 62.100 0.025 0.000 1.002 348 T CB 1.166 70.040 68.868 0.011 0.000 0.919 348 T HN 0.701 nan 8.240 nan 0.000 0.468 349 V N 1.217 121.158 119.914 0.045 0.000 2.555 349 V HA 0.780 4.901 4.120 0.002 0.000 0.302 349 V C 0.137 176.254 176.094 0.038 0.000 1.038 349 V CA -0.944 61.382 62.300 0.045 0.000 0.887 349 V CB 1.841 33.700 31.823 0.059 0.000 0.991 349 V HN 0.743 nan 8.190 nan 0.000 0.434 350 S N 4.764 120.483 115.700 0.033 0.000 2.452 350 S HA 0.695 5.166 4.470 0.002 0.000 0.284 350 S C -0.487 174.145 174.600 0.053 0.000 1.171 350 S CA -0.518 57.703 58.200 0.036 0.000 1.064 350 S CB -0.093 63.119 63.200 0.021 0.000 0.967 350 S HN 0.669 nan 8.310 nan 0.000 0.484 351 I N 5.707 126.314 120.570 0.062 0.000 2.389 351 I HA 0.430 4.601 4.170 0.002 0.000 0.288 351 I C -1.227 174.965 176.117 0.125 0.000 0.999 351 I CA -0.743 60.591 61.300 0.057 0.000 1.129 351 I CB 1.458 39.463 38.000 0.008 0.000 1.288 351 I HN 0.722 nan 8.210 nan 0.000 0.444 352 Y N 6.169 126.449 120.300 -0.034 0.000 2.313 352 Y HA 0.236 4.787 4.550 0.002 0.000 0.320 352 Y C -0.436 175.440 175.900 -0.039 0.000 1.171 352 Y CA -1.436 56.645 58.100 -0.033 0.000 1.093 352 Y CB 1.024 39.470 38.460 -0.023 0.000 1.224 352 Y HN 0.527 nan 8.280 nan 0.000 0.421 353 K N 5.192 125.238 120.400 -0.589 0.000 3.777 353 K HA -0.232 4.090 4.320 0.002 0.000 0.276 353 K C 1.019 177.452 176.600 -0.277 0.000 0.877 353 K CA 1.388 57.357 56.287 -0.530 0.000 0.724 353 K CB -1.449 30.556 32.500 -0.825 0.000 1.589 353 K HN 1.479 nan 8.250 nan 0.000 0.444 354 G N -0.355 108.334 108.800 -0.185 0.000 2.253 354 G HA2 -0.303 3.658 3.960 0.002 0.000 0.251 354 G HA3 -0.303 3.658 3.960 0.002 0.000 0.251 354 G C -0.027 174.833 174.900 -0.066 0.000 0.998 354 G CA 0.221 45.246 45.100 -0.125 0.000 0.621 354 G HN 0.496 nan 8.290 nan 0.000 0.524 355 N N 0.157 118.840 118.700 -0.029 0.000 2.498 355 N HA 0.499 5.240 4.740 0.002 0.000 0.287 355 N C -0.595 174.931 175.510 0.026 0.000 1.097 355 N CA 0.013 53.076 53.050 0.021 0.000 0.973 355 N CB 2.201 40.736 38.487 0.081 0.000 1.153 355 N HN 0.101 nan 8.380 nan 0.000 0.472 356 V N 2.976 122.906 119.914 0.026 0.000 2.357 356 V HA 0.265 4.386 4.120 0.002 0.000 0.281 356 V C -0.431 175.686 176.094 0.039 0.000 1.015 356 V CA -0.546 61.773 62.300 0.032 0.000 0.827 356 V CB 1.042 32.883 31.823 0.030 0.000 1.018 356 V HN 0.565 nan 8.190 nan 0.000 0.432 357 M N 8.311 127.934 119.600 0.039 0.000 2.078 357 M HA 0.612 5.093 4.480 0.002 0.000 0.320 357 M C -2.874 173.441 176.300 0.025 0.000 0.969 357 M CA -2.734 52.584 55.300 0.030 0.000 0.929 357 M CB 1.785 34.400 32.600 0.026 0.000 1.504 357 M HN 0.192 nan 8.290 nan 0.000 0.419 358 P HA 0.046 nan 4.420 nan 0.000 0.267 358 P C 0.395 177.695 177.300 -0.001 0.000 1.209 358 P CA -0.048 63.059 63.100 0.013 0.000 0.763 358 P CB 0.309 32.012 31.700 0.004 0.000 0.816 359 V N 0.791 120.703 119.914 -0.003 0.000 3.604 359 V HA 0.731 4.852 4.120 0.002 0.000 0.277 359 V C 0.335 176.416 176.094 -0.021 0.000 1.399 359 V CA 0.432 62.724 62.300 -0.013 0.000 1.034 359 V CB -0.299 31.518 31.823 -0.010 0.000 0.824 359 V HN 0.536 nan 8.190 nan 0.000 0.439 360 A N 1.347 124.155 122.820 -0.020 0.000 2.599 360 A HA 0.887 5.208 4.320 0.002 0.000 0.294 360 A C -0.996 176.576 177.584 -0.020 0.000 1.055 360 A CA -0.586 51.435 52.037 -0.027 0.000 0.683 360 A CB 1.696 20.684 19.000 -0.019 0.000 1.278 360 A HN 0.721 nan 8.150 nan 0.000 0.412 361 R N 0.305 120.790 120.500 -0.025 0.000 2.710 361 R HA 0.737 5.078 4.340 0.002 0.000 0.270 361 R C -2.281 174.047 176.300 0.047 0.000 1.021 361 R CA -0.706 55.390 56.100 -0.006 0.000 0.889 361 R CB 0.775 31.048 30.300 -0.045 0.000 1.243 361 R HN 1.452 nan 8.270 nan 0.000 0.464 362 Y N -0.183 120.076 120.300 -0.068 0.000 2.482 362 Y HA 0.594 5.145 4.550 0.002 0.000 0.334 362 Y C -1.694 174.199 175.900 -0.011 0.000 1.091 362 Y CA -0.348 57.725 58.100 -0.044 0.000 1.027 362 Y CB 2.407 40.844 38.460 -0.038 0.000 1.306 362 Y HN 0.930 nan 8.280 nan 0.000 0.446 363 S N 6.535 121.700 115.700 -0.892 0.000 2.547 363 S HA 0.500 4.971 4.470 0.002 0.000 0.281 363 S C -2.469 171.592 174.600 -0.899 0.000 1.118 363 S CA -1.730 56.087 58.200 -0.640 0.000 0.947 363 S CB 1.896 64.963 63.200 -0.221 0.000 1.053 363 S HN 0.552 nan 8.310 nan 0.000 0.482 364 P HA 0.032 nan 4.420 nan 0.000 0.230 364 P C -0.265 176.742 177.300 -0.490 0.000 1.158 364 P CA 0.746 63.585 63.100 -0.436 0.000 0.769 364 P CB -0.167 31.330 31.700 -0.337 0.000 0.807 365 Y N 0.656 120.867 120.300 -0.148 0.000 2.724 365 Y HA 0.317 4.868 4.550 0.002 0.000 0.370 365 Y C 0.993 176.832 175.900 -0.101 0.000 0.978 365 Y CA -0.377 57.664 58.100 -0.098 0.000 1.443 365 Y CB 0.062 38.474 38.460 -0.080 0.000 1.386 365 Y HN -0.023 nan 8.280 nan 0.000 0.557 366 S N -2.191 113.496 115.700 -0.022 0.000 2.618 366 S HA 0.635 5.106 4.470 0.002 0.000 0.277 366 S C 0.427 174.998 174.600 -0.048 0.000 1.138 366 S CA -0.448 57.748 58.200 -0.006 0.000 0.844 366 S CB 0.885 64.123 63.200 0.062 0.000 1.127 366 S HN 0.216 nan 8.310 nan 0.000 0.474 367 L N -0.178 120.968 121.223 -0.129 0.000 2.610 367 L HA 0.393 4.734 4.340 0.002 0.000 0.232 367 L C 1.566 178.266 176.870 -0.283 0.000 1.149 367 L CA 0.786 55.497 54.840 -0.215 0.000 0.872 367 L CB -2.179 39.715 42.059 -0.275 0.000 0.992 367 L HN 0.893 nan 8.230 nan 0.000 0.447 368 Y N -0.808 119.472 120.300 -0.033 0.000 2.523 368 Y HA 0.149 4.700 4.550 0.002 0.000 0.279 368 Y C 1.747 177.663 175.900 0.027 0.000 1.139 368 Y CA -0.166 57.932 58.100 -0.003 0.000 1.296 368 Y CB -0.172 38.286 38.460 -0.003 0.000 1.045 368 Y HN 0.615 nan 8.280 nan 0.000 0.538 381 F N -0.154 119.763 119.950 -0.055 0.000 2.713 381 F HA 0.832 5.360 4.527 0.002 0.000 0.311 381 F C -1.399 174.375 175.800 -0.043 0.000 1.141 381 F CA -1.704 56.265 58.000 -0.052 0.000 0.939 381 F CB 0.993 39.950 39.000 -0.072 0.000 1.325 381 F HN 0.090 nan 8.300 nan 0.000 0.453 382 D N 0.671 121.016 120.400 -0.091 0.000 2.450 382 D HA 0.617 5.258 4.640 0.002 0.000 0.238 382 D C 0.664 176.934 176.300 -0.050 0.000 1.020 382 D CA -0.380 53.508 54.000 -0.187 0.000 1.010 382 D CB 1.494 42.244 40.800 -0.083 0.000 1.342 382 D HN 0.822 nan 8.370 nan 0.000 0.530 383 A N 0.080 122.856 122.820 -0.072 0.000 1.978 383 A HA -0.146 4.175 4.320 0.002 0.000 0.220 383 A C 1.957 179.579 177.584 0.064 0.000 1.170 383 A CA 2.115 54.160 52.037 0.013 0.000 0.636 383 A CB -1.365 17.626 19.000 -0.014 0.000 0.810 383 A HN 0.665 nan 8.150 nan 0.000 0.448 384 T N 0.297 114.878 114.554 0.046 0.000 2.759 384 T HA -0.142 4.209 4.350 0.002 0.000 0.269 384 T C 1.478 176.233 174.700 0.092 0.000 1.042 384 T CA 1.562 63.696 62.100 0.057 0.000 1.140 384 T CB -0.406 68.484 68.868 0.037 0.000 0.864 384 T HN 0.503 nan 8.240 nan 0.000 0.455 385 D N 1.023 121.498 120.400 0.126 0.000 2.117 385 D HA -0.037 4.604 4.640 0.002 0.000 0.197 385 D C 2.435 178.838 176.300 0.171 0.000 0.987 385 D CA 0.936 55.025 54.000 0.149 0.000 0.829 385 D CB -0.371 40.543 40.800 0.190 0.000 0.961 385 D HN 0.276 nan 8.370 nan 0.000 0.460 386 S N 0.519 116.339 115.700 0.200 0.000 2.383 386 S HA -0.184 4.287 4.470 0.002 0.000 0.229 386 S C 1.791 176.516 174.600 0.207 0.000 1.030 386 S CA 0.982 59.300 58.200 0.198 0.000 1.002 386 S CB -0.038 63.280 63.200 0.198 0.000 0.829 386 S HN 0.286 nan 8.310 nan 0.000 0.467 387 K N 0.935 121.423 120.400 0.147 0.000 2.026 387 K HA -0.103 4.218 4.320 0.002 0.000 0.208 387 K C 2.260 178.930 176.600 0.116 0.000 1.048 387 K CA 1.397 57.752 56.287 0.113 0.000 0.929 387 K CB -0.548 31.998 32.500 0.077 0.000 0.713 387 K HN 0.386 nan 8.250 nan 0.000 0.439 388 G N 0.333 109.206 108.800 0.122 0.000 2.408 388 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 388 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 388 G C 1.323 176.297 174.900 0.124 0.000 1.150 388 G CA 0.486 45.645 45.100 0.098 0.000 0.776 388 G HN 0.382 nan 8.290 nan 0.000 0.542 389 F N 1.427 121.395 119.950 0.030 0.000 2.095 389 F HA -0.044 4.484 4.527 0.002 0.000 0.298 389 F C 2.448 178.319 175.800 0.118 0.000 1.104 389 F CA 1.336 59.368 58.000 0.054 0.000 1.232 389 F CB -0.154 38.877 39.000 0.052 0.000 0.987 389 F HN 0.097 nan 8.300 nan 0.000 0.475 390 I N 0.380 121.071 120.570 0.201 0.000 2.179 390 I HA -0.353 3.818 4.170 0.002 0.000 0.242 390 I C 2.015 178.141 176.117 0.016 0.000 1.088 390 I CA 1.374 62.728 61.300 0.089 0.000 1.357 390 I CB -0.648 37.430 38.000 0.130 0.000 1.051 390 I HN 0.179 nan 8.210 nan 0.000 0.409 391 N N 0.732 119.444 118.700 0.020 0.000 2.166 391 N HA -0.125 4.616 4.740 0.002 0.000 0.186 391 N C 1.792 177.274 175.510 -0.048 0.000 1.019 391 N CA 1.244 54.291 53.050 -0.005 0.000 0.856 391 N CB -0.182 38.309 38.487 0.007 0.000 0.993 391 N HN 0.245 nan 8.380 nan 0.000 0.426 392 I N 0.822 121.331 120.570 -0.102 0.000 2.202 392 I HA -0.194 3.977 4.170 0.002 0.000 0.242 392 I C 2.050 178.033 176.117 -0.224 0.000 1.091 392 I CA 1.189 62.385 61.300 -0.174 0.000 1.368 392 I CB -1.268 36.584 38.000 -0.247 0.000 1.058 392 I HN 0.254 nan 8.210 nan 0.000 0.410 393 H N 0.887 119.809 119.070 -0.248 0.000 2.387 393 H HA -0.044 4.513 4.556 0.002 0.000 0.299 393 H C 2.203 177.444 175.328 -0.145 0.000 1.090 393 H CA 1.685 57.584 56.048 -0.248 0.000 1.332 393 H CB 0.057 29.595 29.762 -0.374 0.000 1.386 393 H HN 0.302 nan 8.280 nan 0.000 0.516 394 A N 0.917 123.741 122.820 0.007 0.000 1.968 394 A HA -0.045 4.276 4.320 0.002 0.000 0.217 394 A C 2.692 180.272 177.584 -0.006 0.000 1.169 394 A CA 0.365 52.404 52.037 0.003 0.000 0.638 394 A CB -0.717 18.286 19.000 0.005 0.000 0.812 394 A HN 0.267 nan 8.150 nan 0.000 0.446 395 L N -0.654 120.556 121.223 -0.023 0.000 2.030 395 L HA -0.326 4.015 4.340 0.002 0.000 0.222 395 L C 2.843 179.708 176.870 -0.009 0.000 1.082 395 L CA 2.344 57.171 54.840 -0.021 0.000 0.785 395 L CB -0.404 41.630 42.059 -0.042 0.000 0.895 395 L HN 0.542 nan 8.230 nan 0.000 0.439 396 R N 0.113 120.604 120.500 -0.016 0.000 2.120 396 R HA -0.158 4.183 4.340 0.002 0.000 0.234 396 R C 2.248 178.560 176.300 0.021 0.000 1.123 396 R CA 1.221 57.318 56.100 -0.005 0.000 0.975 396 R CB -0.144 30.143 30.300 -0.022 0.000 0.866 396 R HN 0.364 nan 8.270 nan 0.000 0.446 397 L N 0.415 121.649 121.223 0.019 0.000 2.109 397 L HA -0.095 4.246 4.340 0.002 0.000 0.207 397 L C 2.336 179.248 176.870 0.070 0.000 1.086 397 L CA 1.324 56.190 54.840 0.044 0.000 0.760 397 L CB -0.318 41.754 42.059 0.022 0.000 0.910 397 L HN 0.162 nan 8.230 nan 0.000 0.437 398 K N -0.137 120.287 120.400 0.040 0.000 2.097 398 K HA -0.107 4.214 4.320 0.002 0.000 0.205 398 K C 2.066 178.687 176.600 0.035 0.000 1.050 398 K CA 1.068 57.374 56.287 0.031 0.000 0.938 398 K CB -0.228 32.281 32.500 0.015 0.000 0.718 398 K HN 0.092 nan 8.250 nan 0.000 0.442 399 V N 0.915 120.853 119.914 0.041 0.000 2.343 399 V HA -0.267 3.855 4.120 0.002 0.000 0.247 399 V C 2.266 178.398 176.094 0.063 0.000 1.051 399 V CA 2.131 64.454 62.300 0.039 0.000 1.036 399 V CB -0.661 31.183 31.823 0.036 0.000 0.654 399 V HN 0.369 nan 8.190 nan 0.000 0.451 400 H N -0.039 119.026 119.070 -0.009 0.000 2.352 400 H HA -0.189 4.368 4.556 0.002 0.000 0.299 400 H C 2.340 177.664 175.328 -0.006 0.000 1.097 400 H CA 2.221 58.264 56.048 -0.007 0.000 1.311 400 H CB -0.061 29.697 29.762 -0.007 0.000 1.377 400 H HN 0.321 nan 8.280 nan 0.000 0.504 401 Q N 0.443 120.235 119.800 -0.014 0.000 2.079 401 Q HA -0.083 4.258 4.340 0.002 0.000 0.200 401 Q C 2.394 178.346 176.000 -0.080 0.000 0.974 401 Q CA 1.428 57.186 55.803 -0.075 0.000 0.840 401 Q CB -0.139 28.597 28.738 -0.003 0.000 0.898 401 Q HN 0.599 nan 8.270 nan 0.000 0.430 402 L N -0.318 120.879 121.223 -0.043 0.000 2.217 402 L HA -0.099 4.242 4.340 0.002 0.000 0.211 402 L C 2.311 179.153 176.870 -0.047 0.000 1.107 402 L CA 0.392 55.211 54.840 -0.035 0.000 0.783 402 L CB -0.081 41.969 42.059 -0.016 0.000 0.919 402 L HN 0.012 nan 8.230 nan 0.000 0.442 403 V N -0.579 119.297 119.914 -0.064 0.000 2.672 403 V HA 0.030 4.151 4.120 0.002 0.000 0.242 403 V C 1.484 177.520 176.094 -0.095 0.000 1.059 403 V CA 1.358 63.621 62.300 -0.061 0.000 1.081 403 V CB 0.054 31.856 31.823 -0.036 0.000 0.752 403 V HN 0.381 nan 8.190 nan 0.000 0.472 404 K N 0.000 120.293 120.400 -0.178 0.000 2.780 404 K HA 0.000 4.321 4.320 0.002 0.000 0.191 404 K CA 0.000 56.162 56.287 -0.208 0.000 0.838 404 K CB 0.000 32.254 32.500 -0.411 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543