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 1tvl_1_A DATA FIRST_RESID 3 DATA SEQUENCE RADFIQFGAM IHGVGGTTDG WRHPDVDPSA STNIEFYMKK AQTAEKGLFS DATA SEQUENCE FIFIADGLFI SEKSIPHFLN RFEPITILSA LASVTKNIGL VGTFSTSFTE DATA SEQUENCE PFTISRQLMS LDHISGGRAG WNLVTSPQEG AARNHSKSNL PEHTERYEIA DATA SEQUENCE QEHLDVVRGL WNSWEHDAFI HNKKTGQFFD QAKLHRLNHK GKYFQVEGPL DATA SEQUENCE NIGRSKQGEP VVFQAGSSET GRQFAAKNAD AIFTHSNSLE ETKAFYADVK DATA SEQUENCE SRAADEGRDP SSVRIFPGIS PIVADTEEEA EKKYREFAEL IPIENAVTXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEA KARNLTLREV DATA SEQUENCE AQEMAFPRTL FIGTPERVAS LIETWFNAEA ADGFIVGSDI PGTLDAFVEK DATA SEQUENCE VIPILQERGL YRQDYRGGTL RENLGLGIPQ 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.263 176.300 -0.061 0.000 0.893 3 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 3 R CB 0.000 30.173 30.300 -0.211 0.000 0.687 4 A N 0.744 123.515 122.820 -0.082 0.000 1.858 4 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 4 A C 0.352 177.851 177.584 -0.141 0.000 1.190 4 A CA 1.891 53.871 52.037 -0.096 0.000 0.617 4 A CB -0.766 18.198 19.000 -0.060 0.000 0.827 4 A HN 0.703 nan 8.150 nan 0.000 0.443 5 D N -1.594 118.780 120.400 -0.043 0.000 2.398 5 D HA 0.430 5.069 4.640 -0.002 0.000 0.247 5 D C -0.340 175.953 176.300 -0.012 0.000 1.227 5 D CA -0.449 53.568 54.000 0.029 0.000 0.980 5 D CB 0.032 40.922 40.800 0.148 0.000 1.106 5 D HN 0.201 nan 8.370 nan 0.000 0.493 6 F N -0.862 119.161 119.950 0.121 0.000 2.403 6 F HA 0.363 4.889 4.527 -0.002 0.000 0.326 6 F C 0.873 176.590 175.800 -0.137 0.000 1.081 6 F CA -1.184 56.812 58.000 -0.006 0.000 1.041 6 F CB 0.959 39.913 39.000 -0.076 0.000 1.234 6 F HN 0.163 nan 8.300 nan 0.000 0.503 7 I N 1.373 121.766 120.570 -0.295 0.000 2.581 7 I HA 0.186 4.355 4.170 -0.002 0.000 0.288 7 I C -0.703 175.274 176.117 -0.233 0.000 1.047 7 I CA -0.077 60.889 61.300 -0.556 0.000 1.374 7 I CB 0.820 38.281 38.000 -0.898 0.000 1.423 7 I HN 0.616 nan 8.210 nan 0.000 0.549 8 Q N 5.300 124.911 119.800 -0.315 0.000 2.387 8 Q HA 0.559 4.898 4.340 -0.002 0.000 0.273 8 Q C -1.731 174.037 176.000 -0.387 0.000 1.089 8 Q CA -0.486 55.249 55.803 -0.113 0.000 0.824 8 Q CB 2.734 31.610 28.738 0.229 0.000 1.367 8 Q HN 0.485 nan 8.270 nan 0.000 0.443 9 F N -0.483 119.500 119.950 0.054 0.000 2.563 9 F HA 0.742 5.268 4.527 -0.001 0.000 0.316 9 F C 0.536 175.963 175.800 -0.621 0.000 1.076 9 F CA -0.879 56.886 58.000 -0.392 0.000 0.921 9 F CB 2.169 40.414 39.000 -1.258 0.000 1.209 9 F HN 0.553 nan 8.300 nan 0.000 0.462 10 G N 0.428 108.912 108.800 -0.526 0.000 2.453 10 G HA2 0.704 4.663 3.960 -0.002 0.000 0.323 10 G HA3 0.704 4.663 3.960 -0.002 0.000 0.323 10 G C -1.820 173.007 174.900 -0.121 0.000 1.198 10 G CA -0.984 43.525 45.100 -0.985 0.000 0.959 10 G HN 0.838 nan 8.290 nan 0.000 0.482 11 A N 1.623 124.500 122.820 0.095 0.000 2.304 11 A HA 0.668 4.987 4.320 -0.002 0.000 0.314 11 A C -0.167 177.477 177.584 0.099 0.000 1.187 11 A CA -0.597 51.523 52.037 0.139 0.000 0.810 11 A CB 1.147 20.175 19.000 0.046 0.000 1.183 11 A HN 0.763 nan 8.150 nan 0.000 0.487 12 M N 3.904 123.556 119.600 0.086 0.000 2.120 12 M HA 0.458 4.937 4.480 -0.002 0.000 0.354 12 M C -1.335 174.971 176.300 0.010 0.000 1.287 12 M CA -0.101 55.262 55.300 0.104 0.000 1.103 12 M CB -0.068 32.586 32.600 0.090 0.000 1.623 12 M HN 0.588 nan 8.290 nan 0.000 0.471 13 I N 5.019 125.592 120.570 0.004 0.000 2.312 13 I HA 0.187 4.356 4.170 -0.002 0.000 0.290 13 I C 0.242 176.392 176.117 0.056 0.000 1.008 13 I CA -0.187 61.071 61.300 -0.070 0.000 1.226 13 I CB 0.751 38.625 38.000 -0.209 0.000 1.371 13 I HN 0.731 nan 8.210 nan 0.000 0.468 14 H N 5.478 124.463 119.070 -0.141 0.000 2.767 14 H HA 0.189 4.744 4.556 -0.001 0.000 0.235 14 H C 1.017 175.975 175.328 -0.617 0.000 1.256 14 H CA 0.301 56.177 56.048 -0.287 0.000 0.957 14 H CB 0.698 30.335 29.762 -0.209 0.000 2.117 14 H HN 0.947 nan 8.280 nan 0.000 0.602 15 G N 0.760 109.429 108.800 -0.218 0.000 2.702 15 G HA2 -0.436 3.523 3.960 -0.002 0.000 0.342 15 G HA3 -0.436 3.523 3.960 -0.002 0.000 0.342 15 G C 1.013 175.657 174.900 -0.427 0.000 1.258 15 G CA 0.805 45.753 45.100 -0.254 0.000 0.990 15 G HN 0.345 nan 8.290 nan 0.000 0.548 16 V N 2.427 122.162 119.914 -0.299 0.000 3.573 16 V HA 0.479 4.598 4.120 -0.002 0.000 0.270 16 V C 1.475 177.509 176.094 -0.101 0.000 1.221 16 V CA 2.219 64.414 62.300 -0.174 0.000 1.163 16 V CB -0.939 30.834 31.823 -0.083 0.000 0.847 16 V HN 2.583 nan 8.190 nan 0.000 0.468 17 G N -0.916 107.755 108.800 -0.215 0.000 2.592 17 G HA2 0.038 3.997 3.960 -0.002 0.000 0.684 17 G HA3 0.038 3.997 3.960 -0.002 0.000 0.684 17 G C 0.395 175.294 174.900 -0.002 0.000 1.291 17 G CA -0.374 44.692 45.100 -0.057 0.000 0.891 17 G HN 0.746 nan 8.290 nan 0.000 0.544 18 G N -0.700 108.182 108.800 0.137 0.000 3.141 18 G HA2 0.547 4.506 3.960 -0.002 0.000 0.218 18 G HA3 0.547 4.506 3.960 -0.002 0.000 0.218 18 G C 0.864 175.776 174.900 0.020 0.000 1.170 18 G CA 1.836 47.018 45.100 0.137 0.000 0.769 18 G HN 1.775 nan 8.290 nan 0.000 0.546 19 T N -3.849 110.711 114.554 0.009 0.000 2.949 19 T HA 0.449 4.798 4.350 -0.002 0.000 0.287 19 T C 1.651 176.366 174.700 0.025 0.000 1.034 19 T CA 0.441 62.545 62.100 0.006 0.000 1.018 19 T CB 1.528 70.375 68.868 -0.035 0.000 1.135 19 T HN 0.014 nan 8.240 nan 0.000 0.532 20 T N -1.626 112.950 114.554 0.037 0.000 2.857 20 T HA 0.019 4.368 4.350 -0.002 0.000 0.266 20 T C 0.685 175.515 174.700 0.217 0.000 1.048 20 T CA 1.411 63.565 62.100 0.089 0.000 1.139 20 T CB -0.469 68.434 68.868 0.058 0.000 0.874 20 T HN 0.692 nan 8.240 nan 0.000 0.455 21 D N -0.018 120.428 120.400 0.077 0.000 2.520 21 D HA 0.310 4.950 4.640 -0.002 0.000 0.223 21 D C 1.987 178.117 176.300 -0.283 0.000 1.186 21 D CA 0.192 54.117 54.000 -0.126 0.000 0.821 21 D CB 0.056 40.752 40.800 -0.172 0.000 1.072 21 D HN 0.414 nan 8.370 nan 0.000 0.518 22 G N 1.162 109.922 108.800 -0.066 0.000 2.450 22 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.220 22 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.220 22 G C 1.402 176.319 174.900 0.029 0.000 1.130 22 G CA 0.670 45.785 45.100 0.024 0.000 0.760 22 G HN 0.444 nan 8.290 nan 0.000 0.557 23 W N 1.295 122.583 121.300 -0.020 0.000 2.387 23 W HA 0.004 4.663 4.660 -0.002 0.000 0.272 23 W C 1.641 178.130 176.519 -0.051 0.000 1.224 23 W CA 0.544 57.870 57.345 -0.032 0.000 1.210 23 W CB -0.626 28.798 29.460 -0.059 0.000 1.125 23 W HN 0.206 nan 8.180 nan 0.000 0.572 24 R N 0.053 120.017 120.500 -0.892 0.000 2.276 24 R HA -0.035 4.304 4.340 -0.002 0.000 0.203 24 R C 1.206 177.217 176.300 -0.482 0.000 1.017 24 R CA 0.208 55.766 56.100 -0.903 0.000 1.010 24 R CB -0.636 29.033 30.300 -1.052 0.000 0.900 24 R HN 0.131 nan 8.270 nan 0.000 0.469 25 H N 1.908 120.677 119.070 -0.503 0.000 2.928 25 H HA -0.001 4.554 4.556 -0.001 0.000 0.338 25 H C -1.626 173.558 175.328 -0.240 0.000 1.047 25 H CA -1.191 54.569 56.048 -0.479 0.000 1.435 25 H CB 1.416 30.732 29.762 -0.742 0.000 1.428 25 H HN -0.160 nan 8.280 nan 0.000 0.590 26 P HA -0.157 nan 4.420 nan 0.000 0.217 26 P C 0.657 177.940 177.300 -0.029 0.000 1.151 26 P CA 1.381 64.319 63.100 -0.270 0.000 0.849 26 P CB 0.317 31.802 31.700 -0.357 0.000 0.787 27 D N -1.592 118.927 120.400 0.198 0.000 2.347 27 D HA 0.002 4.642 4.640 -0.002 0.000 0.213 27 D C 0.416 176.846 176.300 0.218 0.000 0.985 27 D CA 0.390 54.539 54.000 0.249 0.000 0.879 27 D CB -0.170 40.833 40.800 0.337 0.000 0.919 27 D HN 0.047 nan 8.370 nan 0.000 0.526 28 V N 1.640 121.687 119.914 0.222 0.000 2.498 28 V HA 0.060 4.179 4.120 -0.002 0.000 0.279 28 V C 0.194 176.352 176.094 0.107 0.000 1.048 28 V CA -0.784 61.616 62.300 0.166 0.000 0.967 28 V CB 1.672 33.608 31.823 0.189 0.000 0.988 28 V HN -0.053 nan 8.190 nan 0.000 0.473 29 D N 7.306 127.742 120.400 0.060 0.000 2.339 29 D HA 0.248 4.887 4.640 -0.002 0.000 0.241 29 D C -1.412 174.879 176.300 -0.016 0.000 1.183 29 D CA -2.131 51.884 54.000 0.025 0.000 0.859 29 D CB 1.848 42.658 40.800 0.015 0.000 1.067 29 D HN 0.249 nan 8.370 nan 0.000 0.484 30 P HA -0.073 nan 4.420 nan 0.000 0.234 30 P C 0.845 178.088 177.300 -0.095 0.000 1.167 30 P CA 0.491 63.608 63.100 0.029 0.000 0.763 30 P CB 0.080 31.862 31.700 0.137 0.000 0.835 31 S N -1.348 114.300 115.700 -0.087 0.000 2.593 31 S HA 0.279 4.748 4.470 -0.002 0.000 0.217 31 S C 1.892 176.406 174.600 -0.143 0.000 0.966 31 S CA 0.277 58.410 58.200 -0.111 0.000 0.914 31 S CB -0.757 62.404 63.200 -0.065 0.000 0.776 31 S HN 0.068 nan 8.310 nan 0.000 0.523 32 A N 2.106 124.791 122.820 -0.224 0.000 1.986 32 A HA -0.053 4.266 4.320 -0.002 0.000 0.220 32 A C 2.361 179.836 177.584 -0.181 0.000 1.171 32 A CA 1.942 53.726 52.037 -0.422 0.000 0.640 32 A CB -1.206 17.184 19.000 -1.016 0.000 0.811 32 A HN 0.598 nan 8.150 nan 0.000 0.451 33 S N -0.709 114.922 115.700 -0.116 0.000 2.447 33 S HA -0.058 4.411 4.470 -0.002 0.000 0.233 33 S C 1.466 175.831 174.600 -0.391 0.000 1.006 33 S CA 1.517 59.737 58.200 0.034 0.000 0.957 33 S CB -0.245 63.006 63.200 0.084 0.000 0.773 33 S HN 0.878 nan 8.310 nan 0.000 0.507 34 T N -0.886 113.350 114.554 -0.530 0.000 3.296 34 T HA 0.253 4.602 4.350 -0.002 0.000 0.285 34 T C -0.276 174.147 174.700 -0.461 0.000 1.014 34 T CA -0.590 60.878 62.100 -1.053 0.000 0.920 34 T CB -0.203 68.290 68.868 -0.624 0.000 1.143 34 T HN 0.045 nan 8.240 nan 0.000 0.522 35 N N 1.498 120.173 118.700 -0.042 0.000 2.485 35 N HA 0.239 4.978 4.740 -0.002 0.000 0.243 35 N C 0.699 176.539 175.510 0.550 0.000 0.987 35 N CA -0.563 52.640 53.050 0.256 0.000 0.940 35 N CB 1.241 39.851 38.487 0.206 0.000 1.122 35 N HN 0.168 nan 8.380 nan 0.000 0.509 36 I N 3.506 124.366 120.570 0.482 0.000 2.286 36 I HA -0.153 4.016 4.170 -0.002 0.000 0.248 36 I C 1.801 178.092 176.117 0.290 0.000 1.115 36 I CA 1.543 63.050 61.300 0.344 0.000 1.392 36 I CB 0.069 38.160 38.000 0.153 0.000 1.065 36 I HN 0.522 nan 8.210 nan 0.000 0.418 37 E N -0.115 120.236 120.200 0.252 0.000 2.077 37 E HA -0.273 4.077 4.350 -0.002 0.000 0.193 37 E C 2.177 178.911 176.600 0.222 0.000 0.989 37 E CA 1.443 57.957 56.400 0.190 0.000 0.800 37 E CB -0.697 29.094 29.700 0.152 0.000 0.746 37 E HN 0.571 nan 8.360 nan 0.000 0.452 38 F N 0.840 120.899 119.950 0.182 0.000 2.091 38 F HA -0.297 4.229 4.527 -0.002 0.000 0.299 38 F C 2.168 178.039 175.800 0.119 0.000 1.103 38 F CA 1.551 59.635 58.000 0.140 0.000 1.228 38 F CB -0.452 38.646 39.000 0.163 0.000 0.984 38 F HN -0.023 nan 8.300 nan 0.000 0.477 39 Y N -0.004 120.430 120.300 0.223 0.000 2.181 39 Y HA -0.242 4.307 4.550 -0.002 0.000 0.288 39 Y C 2.569 178.445 175.900 -0.041 0.000 1.146 39 Y CA 1.884 60.041 58.100 0.094 0.000 1.164 39 Y CB -0.698 37.886 38.460 0.206 0.000 0.982 39 Y HN 0.089 nan 8.280 nan 0.000 0.515 40 M N -0.416 119.262 119.600 0.130 0.000 2.117 40 M HA -0.247 4.232 4.480 -0.002 0.000 0.262 40 M C 2.048 178.326 176.300 -0.037 0.000 1.065 40 M CA 1.776 57.101 55.300 0.041 0.000 1.114 40 M CB -0.371 32.257 32.600 0.046 0.000 1.361 40 M HN 0.105 nan 8.290 nan 0.000 0.408 41 K N 0.073 120.426 120.400 -0.077 0.000 2.026 41 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 41 K C 2.125 178.597 176.600 -0.214 0.000 1.048 41 K CA 1.018 57.226 56.287 -0.131 0.000 0.929 41 K CB -0.084 32.337 32.500 -0.132 0.000 0.713 41 K HN 0.166 nan 8.250 nan 0.000 0.439 42 K N 0.530 120.719 120.400 -0.352 0.000 2.057 42 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 42 K C 2.216 178.669 176.600 -0.245 0.000 1.049 42 K CA 1.340 57.400 56.287 -0.378 0.000 0.931 42 K CB -0.273 31.896 32.500 -0.552 0.000 0.714 42 K HN 0.141 nan 8.250 nan 0.000 0.440 43 A N 1.503 124.227 122.820 -0.161 0.000 1.902 43 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 43 A C 2.115 179.656 177.584 -0.072 0.000 1.181 43 A CA 1.481 53.470 52.037 -0.080 0.000 0.623 43 A CB -0.434 18.561 19.000 -0.009 0.000 0.818 43 A HN 0.394 nan 8.150 nan 0.000 0.443 44 Q N -1.112 118.644 119.800 -0.073 0.000 2.172 44 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 44 Q C 2.096 178.050 176.000 -0.077 0.000 0.964 44 Q CA 1.607 57.380 55.803 -0.050 0.000 0.855 44 Q CB -0.275 28.440 28.738 -0.038 0.000 0.918 44 Q HN 0.660 nan 8.270 nan 0.000 0.444 45 T N 0.960 115.433 114.554 -0.135 0.000 2.708 45 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 45 T C 1.955 176.500 174.700 -0.258 0.000 1.037 45 T CA 1.277 63.272 62.100 -0.174 0.000 1.146 45 T CB -0.306 68.437 68.868 -0.208 0.000 0.865 45 T HN 0.397 nan 8.240 nan 0.000 0.435 46 A N 1.254 123.860 122.820 -0.356 0.000 1.908 46 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 46 A C 2.183 179.643 177.584 -0.206 0.000 1.181 46 A CA 2.069 53.745 52.037 -0.601 0.000 0.627 46 A CB -0.633 18.083 19.000 -0.473 0.000 0.818 46 A HN 0.632 nan 8.150 nan 0.000 0.445 47 E N -0.249 119.945 120.200 -0.009 0.000 2.106 47 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 47 E C 2.039 178.750 176.600 0.185 0.000 0.984 47 E CA 1.318 57.834 56.400 0.193 0.000 0.806 47 E CB -0.138 29.648 29.700 0.144 0.000 0.750 47 E HN 0.610 nan 8.360 nan 0.000 0.458 48 K N -0.399 120.037 120.400 0.060 0.000 2.113 48 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 48 K C 1.705 178.346 176.600 0.069 0.000 1.047 48 K CA 1.479 57.796 56.287 0.050 0.000 0.928 48 K CB -0.264 32.233 32.500 -0.005 0.000 0.716 48 K HN 0.215 nan 8.250 nan 0.000 0.446 49 G N 0.239 109.077 108.800 0.063 0.000 3.088 49 G HA2 0.066 4.025 3.960 -0.002 0.000 0.212 49 G HA3 0.066 4.025 3.960 -0.002 0.000 0.212 49 G C 0.438 175.598 174.900 0.433 0.000 1.173 49 G CA -0.022 45.209 45.100 0.219 0.000 0.779 49 G HN 0.414 nan 8.290 nan 0.000 0.540 50 L N -1.339 120.003 121.223 0.200 0.000 4.291 50 L HA -0.163 4.176 4.340 -0.002 0.000 0.413 50 L C -0.019 176.931 176.870 0.132 0.000 1.162 50 L CA -0.412 54.279 54.840 -0.249 0.000 0.961 50 L CB -2.477 39.324 42.059 -0.429 0.000 2.095 50 L HN 0.081 nan 8.230 nan 0.000 0.838 51 F N 0.790 120.862 119.950 0.203 0.000 2.629 51 F HA -0.025 4.501 4.527 -0.001 0.000 0.369 51 F C 1.961 177.948 175.800 0.312 0.000 1.125 51 F CA 1.093 59.252 58.000 0.266 0.000 1.330 51 F CB 0.579 39.671 39.000 0.152 0.000 1.071 51 F HN -0.069 nan 8.300 nan 0.000 0.595 52 S N 2.429 118.365 115.700 0.394 0.000 2.423 52 S HA 0.016 4.485 4.470 -0.002 0.000 0.231 52 S C -0.212 174.726 174.600 0.563 0.000 1.014 52 S CA 0.832 59.320 58.200 0.481 0.000 0.965 52 S CB -0.405 63.100 63.200 0.510 0.000 0.785 52 S HN 0.522 nan 8.310 nan 0.000 0.495 53 F N -0.653 119.489 119.950 0.320 0.000 2.719 53 F HA 0.647 5.173 4.527 -0.001 0.000 0.309 53 F C -1.166 174.788 175.800 0.255 0.000 1.138 53 F CA -2.045 56.096 58.000 0.236 0.000 0.943 53 F CB 0.774 39.862 39.000 0.147 0.000 1.304 53 F HN -0.051 nan 8.300 nan 0.000 0.445 54 I N 0.605 121.392 120.570 0.361 0.000 2.577 54 I HA 0.764 4.933 4.170 -0.002 0.000 0.305 54 I C -1.640 174.749 176.117 0.454 0.000 0.986 54 I CA -0.869 60.600 61.300 0.281 0.000 1.189 54 I CB 2.157 40.260 38.000 0.172 0.000 1.355 54 I HN 0.796 nan 8.210 nan 0.000 0.476 55 F N 6.175 126.244 119.950 0.198 0.000 2.547 55 F HA 0.652 5.178 4.527 -0.001 0.000 0.316 55 F C -1.333 174.535 175.800 0.113 0.000 1.121 55 F CA -0.937 57.161 58.000 0.163 0.000 0.911 55 F CB 1.530 40.622 39.000 0.154 0.000 1.179 55 F HN 0.268 nan 8.300 nan 0.000 0.443 56 I N 6.182 126.378 120.570 -0.623 0.000 2.382 56 I HA 0.398 4.567 4.170 -0.002 0.000 0.285 56 I C 0.447 176.023 176.117 -0.901 0.000 1.007 56 I CA -0.477 60.511 61.300 -0.519 0.000 1.142 56 I CB 0.723 38.659 38.000 -0.106 0.000 1.289 56 I HN 0.752 nan 8.210 nan 0.000 0.453 57 A N 5.157 127.476 122.820 -0.835 0.000 2.310 57 A HA 0.498 4.817 4.320 -0.002 0.000 0.260 57 A C -0.327 177.163 177.584 -0.156 0.000 1.112 57 A CA 0.103 51.880 52.037 -0.433 0.000 0.804 57 A CB 0.560 19.509 19.000 -0.084 0.000 1.081 57 A HN 0.703 nan 8.150 nan 0.000 0.499 58 D N -2.811 117.529 120.400 -0.099 0.000 2.609 58 D HA 0.623 5.262 4.640 -0.002 0.000 0.239 58 D C -0.447 175.755 176.300 -0.164 0.000 1.229 58 D CA 0.671 54.593 54.000 -0.131 0.000 0.808 58 D CB 1.903 42.613 40.800 -0.150 0.000 1.448 58 D HN 0.875 nan 8.370 nan 0.000 0.433 59 G N 0.180 108.850 108.800 -0.217 0.000 2.690 59 G HA2 0.548 4.507 3.960 -0.002 0.000 0.293 59 G HA3 0.548 4.507 3.960 -0.002 0.000 0.293 59 G C -0.601 174.255 174.900 -0.072 0.000 1.399 59 G CA -0.595 44.383 45.100 -0.205 0.000 0.890 59 G HN 0.411 nan 8.290 nan 0.000 0.485 60 L N 0.059 121.310 121.223 0.045 0.000 3.184 60 L HA 0.476 4.815 4.340 -0.002 0.000 0.283 60 L C -0.663 176.340 176.870 0.222 0.000 1.218 60 L CA 0.021 54.948 54.840 0.145 0.000 1.028 60 L CB 0.429 42.631 42.059 0.239 0.000 1.400 60 L HN 0.383 nan 8.230 nan 0.000 0.591 61 F N 2.044 121.986 119.950 -0.013 0.000 2.622 61 F HA 0.603 5.129 4.527 -0.001 0.000 0.318 61 F C -1.200 174.602 175.800 0.004 0.000 1.135 61 F CA -1.207 56.791 58.000 -0.003 0.000 1.015 61 F CB 1.408 40.424 39.000 0.025 0.000 1.275 61 F HN -0.060 nan 8.300 nan 0.000 0.457 62 I N 1.928 122.127 120.570 -0.618 0.000 3.074 62 I HA 0.918 5.087 4.170 -0.002 0.000 0.310 62 I C -0.964 174.771 176.117 -0.636 0.000 1.153 62 I CA -0.787 60.256 61.300 -0.429 0.000 0.993 62 I CB 2.164 40.040 38.000 -0.207 0.000 1.237 62 I HN 0.607 nan 8.210 nan 0.000 0.443 63 S N 0.835 116.353 115.700 -0.302 0.000 2.740 63 S HA 0.410 4.880 4.470 -0.002 0.000 0.300 63 S C 0.469 175.001 174.600 -0.113 0.000 1.147 63 S CA -0.442 57.633 58.200 -0.208 0.000 0.871 63 S CB 1.577 64.717 63.200 -0.099 0.000 1.173 63 S HN 0.786 nan 8.310 nan 0.000 0.510 64 E N 0.505 120.657 120.200 -0.080 0.000 2.418 64 E HA -0.019 4.330 4.350 -0.002 0.000 0.197 64 E C 0.478 177.055 176.600 -0.039 0.000 1.026 64 E CA 0.521 56.884 56.400 -0.061 0.000 0.862 64 E CB -0.280 29.389 29.700 -0.051 0.000 0.799 64 E HN 0.483 nan 8.360 nan 0.000 0.518 65 K N 1.090 121.478 120.400 -0.020 0.000 2.404 65 K HA 0.203 4.523 4.320 -0.002 0.000 0.194 65 K C 0.425 177.025 176.600 0.001 0.000 1.023 65 K CA -0.038 56.248 56.287 -0.001 0.000 1.094 65 K CB 0.291 32.803 32.500 0.020 0.000 0.841 65 K HN -0.057 nan 8.250 nan 0.000 0.523 66 S N 1.984 117.682 115.700 -0.003 0.000 2.568 66 S HA 0.087 4.556 4.470 -0.002 0.000 0.282 66 S C 0.942 175.508 174.600 -0.057 0.000 1.338 66 S CA -0.513 57.701 58.200 0.023 0.000 1.045 66 S CB 0.203 63.449 63.200 0.077 0.000 0.873 66 S HN 0.320 nan 8.310 nan 0.000 0.516 67 I N 0.447 120.916 120.570 -0.170 0.000 2.813 67 I HA 0.167 4.336 4.170 -0.002 0.000 0.287 67 I C -1.978 174.021 176.117 -0.198 0.000 1.196 67 I CA -1.591 59.569 61.300 -0.233 0.000 1.421 67 I CB -0.140 37.617 38.000 -0.404 0.000 1.365 67 I HN 0.347 nan 8.210 nan 0.000 0.591 68 P HA -0.249 nan 4.420 nan 0.000 0.217 68 P C 1.440 178.645 177.300 -0.158 0.000 1.151 68 P CA 1.902 64.852 63.100 -0.250 0.000 0.849 68 P CB -0.112 31.318 31.700 -0.450 0.000 0.787 69 H N -1.488 117.458 119.070 -0.207 0.000 2.387 69 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 69 H C 1.573 176.937 175.328 0.060 0.000 1.090 69 H CA 1.464 57.433 56.048 -0.131 0.000 1.332 69 H CB -0.806 28.832 29.762 -0.207 0.000 1.386 69 H HN -0.001 nan 8.280 nan 0.000 0.516 70 F N 0.065 119.865 119.950 -0.250 0.000 2.407 70 F HA -0.021 4.505 4.527 -0.001 0.000 0.299 70 F C 2.236 177.890 175.800 -0.243 0.000 1.097 70 F CA 0.471 58.312 58.000 -0.264 0.000 1.422 70 F CB -0.767 38.169 39.000 -0.108 0.000 1.067 70 F HN 0.205 nan 8.300 nan 0.000 0.539 71 L N -0.793 120.407 121.223 -0.039 0.000 2.141 71 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 71 L C 0.308 177.090 176.870 -0.147 0.000 1.094 71 L CA 1.130 55.907 54.840 -0.104 0.000 0.763 71 L CB -0.344 41.633 42.059 -0.137 0.000 0.908 71 L HN 0.083 nan 8.230 nan 0.000 0.437 72 N N 0.111 118.700 118.700 -0.186 0.000 2.747 72 N HA 0.267 5.006 4.740 -0.002 0.000 0.262 72 N C -1.123 174.228 175.510 -0.266 0.000 1.261 72 N CA -0.552 52.374 53.050 -0.206 0.000 0.809 72 N CB 0.909 39.278 38.487 -0.197 0.000 1.450 72 N HN 0.163 nan 8.380 nan 0.000 0.560 73 R N 1.278 121.609 120.500 -0.280 0.000 2.734 73 R HA 0.515 4.854 4.340 -0.002 0.000 0.271 73 R C -1.054 175.102 176.300 -0.240 0.000 1.021 73 R CA -0.810 55.094 56.100 -0.328 0.000 0.893 73 R CB 0.739 30.786 30.300 -0.423 0.000 1.244 73 R HN 0.027 nan 8.270 nan 0.000 0.464 74 F N 1.196 121.052 119.950 -0.156 0.000 2.553 74 F HA 0.041 4.568 4.527 -0.002 0.000 0.356 74 F C 1.374 177.102 175.800 -0.120 0.000 1.142 74 F CA 0.175 58.070 58.000 -0.175 0.000 1.322 74 F CB 0.668 39.473 39.000 -0.324 0.000 1.126 74 F HN 0.455 nan 8.300 nan 0.000 0.599 75 E N 4.747 125.035 120.200 0.147 0.000 2.343 75 E HA 0.143 4.493 4.350 -0.002 0.000 0.269 75 E C -2.024 174.617 176.600 0.070 0.000 1.047 75 E CA -1.909 54.539 56.400 0.079 0.000 0.874 75 E CB 1.578 31.331 29.700 0.087 0.000 1.033 75 E HN 0.215 nan 8.360 nan 0.000 0.409 76 P HA -0.083 nan 4.420 nan 0.000 0.215 76 P C 1.485 178.888 177.300 0.173 0.000 1.157 76 P CA 0.653 63.762 63.100 0.015 0.000 0.863 76 P CB 0.099 31.638 31.700 -0.268 0.000 0.787 77 I N -0.267 120.528 120.570 0.376 0.000 2.286 77 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 77 I C 2.002 178.185 176.117 0.110 0.000 1.115 77 I CA 1.923 63.407 61.300 0.307 0.000 1.392 77 I CB -1.009 37.106 38.000 0.192 0.000 1.065 77 I HN 0.030 nan 8.210 nan 0.000 0.418 78 T N -1.433 113.159 114.554 0.062 0.000 2.770 78 T HA -0.166 4.183 4.350 -0.002 0.000 0.263 78 T C 1.990 176.625 174.700 -0.108 0.000 1.039 78 T CA 1.335 63.422 62.100 -0.021 0.000 1.142 78 T CB -0.849 68.006 68.868 -0.022 0.000 0.868 78 T HN 0.247 nan 8.240 nan 0.000 0.435 79 I N 1.377 121.848 120.570 -0.166 0.000 2.315 79 I HA 0.064 4.233 4.170 -0.002 0.000 0.248 79 I C 2.174 178.216 176.117 -0.125 0.000 1.117 79 I CA 0.832 61.943 61.300 -0.314 0.000 1.404 79 I CB -0.500 37.217 38.000 -0.473 0.000 1.071 79 I HN 0.259 nan 8.210 nan 0.000 0.419 80 L N -0.628 120.586 121.223 -0.016 0.000 2.093 80 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 80 L C 2.482 179.364 176.870 0.020 0.000 1.085 80 L CA 1.312 56.176 54.840 0.041 0.000 0.755 80 L CB -0.666 41.456 42.059 0.106 0.000 0.904 80 L HN 0.148 nan 8.230 nan 0.000 0.435 81 S N 0.082 115.784 115.700 0.004 0.000 2.368 81 S HA -0.149 4.320 4.470 -0.002 0.000 0.225 81 S C 2.215 176.798 174.600 -0.030 0.000 1.030 81 S CA 1.136 59.331 58.200 -0.008 0.000 0.999 81 S CB -0.290 62.903 63.200 -0.011 0.000 0.844 81 S HN 0.491 nan 8.310 nan 0.000 0.459 82 A N 1.551 124.333 122.820 -0.064 0.000 1.902 82 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 82 A C 2.079 179.632 177.584 -0.051 0.000 1.181 82 A CA 1.132 53.122 52.037 -0.079 0.000 0.623 82 A CB -0.701 18.208 19.000 -0.152 0.000 0.818 82 A HN 0.460 nan 8.150 nan 0.000 0.443 83 L N -0.926 120.274 121.223 -0.039 0.000 2.217 83 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 83 L C 3.021 179.894 176.870 0.004 0.000 1.107 83 L CA 0.672 55.510 54.840 -0.004 0.000 0.783 83 L CB -0.546 41.529 42.059 0.028 0.000 0.919 83 L HN 0.450 nan 8.230 nan 0.000 0.442 84 A N 0.016 122.838 122.820 0.003 0.000 1.940 84 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 84 A C 2.431 180.011 177.584 -0.007 0.000 1.176 84 A CA 2.223 54.261 52.037 0.002 0.000 0.631 84 A CB -0.532 18.470 19.000 0.003 0.000 0.814 84 A HN 0.436 nan 8.150 nan 0.000 0.446 85 S N -0.771 114.923 115.700 -0.011 0.000 2.481 85 S HA 0.029 4.498 4.470 -0.002 0.000 0.231 85 S C 1.271 175.865 174.600 -0.010 0.000 0.996 85 S CA 1.091 59.283 58.200 -0.013 0.000 0.942 85 S CB -0.104 63.087 63.200 -0.015 0.000 0.768 85 S HN 1.004 nan 8.310 nan 0.000 0.520 86 V N -0.417 119.492 119.914 -0.008 0.000 3.176 86 V HA 0.401 4.520 4.120 -0.002 0.000 0.332 86 V C 0.193 176.285 176.094 -0.004 0.000 1.414 86 V CA -0.042 62.255 62.300 -0.005 0.000 1.133 86 V CB -0.498 31.324 31.823 -0.002 0.000 1.088 86 V HN 0.389 nan 8.190 nan 0.000 0.473 87 T N -3.596 110.953 114.554 -0.007 0.000 2.838 87 T HA 0.592 4.941 4.350 -0.002 0.000 0.292 87 T C 0.110 174.792 174.700 -0.029 0.000 1.113 87 T CA -0.321 61.773 62.100 -0.010 0.000 1.008 87 T CB 3.197 72.066 68.868 0.001 0.000 1.259 87 T HN 0.058 nan 8.240 nan 0.000 0.520 88 K N -0.698 119.669 120.400 -0.056 0.000 2.354 88 K HA 0.310 4.629 4.320 -0.002 0.000 0.210 88 K C 1.334 177.837 176.600 -0.162 0.000 1.184 88 K CA -0.175 56.058 56.287 -0.090 0.000 0.880 88 K CB 0.428 32.881 32.500 -0.079 0.000 1.328 88 K HN 0.483 nan 8.250 nan 0.000 0.466 89 N N 0.309 118.824 118.700 -0.308 0.000 2.273 89 N HA 0.099 4.838 4.740 -0.002 0.000 0.192 89 N C 0.101 175.379 175.510 -0.386 0.000 1.132 89 N CA -0.030 52.707 53.050 -0.521 0.000 0.887 89 N CB 1.062 38.817 38.487 -1.220 0.000 1.048 89 N HN 0.135 nan 8.380 nan 0.000 0.490 90 I N 1.879 122.334 120.570 -0.192 0.000 2.588 90 I HA 0.134 4.303 4.170 -0.002 0.000 0.283 90 I C 0.847 177.040 176.117 0.127 0.000 1.119 90 I CA -0.223 61.122 61.300 0.076 0.000 1.419 90 I CB 0.692 38.792 38.000 0.166 0.000 1.394 90 I HN -0.004 nan 8.210 nan 0.000 0.562 91 G N 7.216 116.163 108.800 0.245 0.000 2.614 91 G HA2 0.334 4.294 3.960 -0.002 0.000 0.239 91 G HA3 0.334 4.294 3.960 -0.002 0.000 0.239 91 G C -0.704 174.348 174.900 0.254 0.000 1.240 91 G CA -0.477 44.779 45.100 0.260 0.000 0.842 91 G HN 0.640 nan 8.290 nan 0.000 0.584 92 L N 1.555 122.892 121.223 0.191 0.000 2.454 92 L HA 0.304 4.643 4.340 -0.002 0.000 0.258 92 L C -0.592 176.383 176.870 0.175 0.000 1.025 92 L CA -0.682 54.263 54.840 0.175 0.000 0.901 92 L CB 1.802 43.936 42.059 0.125 0.000 1.210 92 L HN 0.168 nan 8.230 nan 0.000 0.457 93 V N 1.465 121.493 119.914 0.191 0.000 2.398 93 V HA 0.775 4.894 4.120 -0.002 0.000 0.286 93 V C 0.570 176.815 176.094 0.251 0.000 1.026 93 V CA -0.401 61.984 62.300 0.141 0.000 0.868 93 V CB 1.596 33.305 31.823 -0.192 0.000 0.982 93 V HN 0.725 nan 8.190 nan 0.000 0.443 94 G N 2.150 111.128 108.800 0.297 0.000 2.542 94 G HA2 0.564 4.523 3.960 -0.002 0.000 0.311 94 G HA3 0.564 4.523 3.960 -0.002 0.000 0.311 94 G C -0.558 174.350 174.900 0.014 0.000 1.298 94 G CA -0.483 44.688 45.100 0.119 0.000 0.973 94 G HN 0.520 nan 8.290 nan 0.000 0.487 95 T N 1.505 115.880 114.554 -0.298 0.000 2.780 95 T HA 0.523 4.872 4.350 -0.002 0.000 0.294 95 T C -0.979 173.296 174.700 -0.707 0.000 0.949 95 T CA 0.525 62.527 62.100 -0.163 0.000 1.074 95 T CB 0.013 68.853 68.868 -0.046 0.000 0.910 95 T HN 0.257 nan 8.240 nan 0.000 0.501 96 F N 1.026 121.240 119.950 0.440 0.000 2.569 96 F HA 0.488 5.014 4.527 -0.002 0.000 0.312 96 F C 0.448 176.478 175.800 0.384 0.000 1.109 96 F CA -1.066 57.126 58.000 0.319 0.000 0.919 96 F CB 1.792 40.847 39.000 0.091 0.000 1.211 96 F HN 0.404 nan 8.300 nan 0.000 0.446 97 S N 0.153 116.038 115.700 0.308 0.000 2.586 97 S HA 0.290 4.759 4.470 -0.002 0.000 0.274 97 S C 1.019 175.596 174.600 -0.038 0.000 1.281 97 S CA -0.054 58.205 58.200 0.098 0.000 1.035 97 S CB 0.928 64.122 63.200 -0.010 0.000 0.962 97 S HN 0.811 nan 8.310 nan 0.000 0.512 98 T N 1.471 115.884 114.554 -0.234 0.000 3.148 98 T HA 0.069 4.418 4.350 -0.002 0.000 0.253 98 T C 1.550 176.017 174.700 -0.389 0.000 1.134 98 T CA 0.561 62.323 62.100 -0.563 0.000 1.051 98 T CB -0.153 68.413 68.868 -0.504 0.000 0.959 98 T HN 0.407 nan 8.240 nan 0.000 0.525 99 S N 0.568 115.956 115.700 -0.521 0.000 2.414 99 S HA 0.237 4.706 4.470 -0.002 0.000 0.227 99 S C 0.942 175.053 174.600 -0.815 0.000 1.022 99 S CA 0.611 58.322 58.200 -0.815 0.000 0.958 99 S CB -0.265 62.118 63.200 -1.361 0.000 0.797 99 S HN 0.679 nan 8.310 nan 0.000 0.493 100 F N 0.319 120.239 119.950 -0.050 0.000 2.549 100 F HA 0.243 4.769 4.527 -0.001 0.000 0.275 100 F C 1.032 176.892 175.800 0.099 0.000 0.990 100 F CA -0.222 57.758 58.000 -0.034 0.000 1.274 100 F CB -0.393 38.410 39.000 -0.328 0.000 1.064 100 F HN -0.157 nan 8.300 nan 0.000 0.715 101 T N 1.809 116.520 114.554 0.260 0.000 2.910 101 T HA 0.122 4.471 4.350 -0.002 0.000 0.293 101 T C -0.034 174.834 174.700 0.280 0.000 1.015 101 T CA -0.502 61.747 62.100 0.247 0.000 1.094 101 T CB 0.935 69.916 68.868 0.189 0.000 0.968 101 T HN -0.076 nan 8.240 nan 0.000 0.521 102 E N 3.320 123.638 120.200 0.197 0.000 2.392 102 E HA 0.077 4.426 4.350 -0.002 0.000 0.264 102 E C -1.378 175.161 176.600 -0.101 0.000 1.024 102 E CA -2.115 54.355 56.400 0.116 0.000 0.903 102 E CB 1.006 30.789 29.700 0.138 0.000 0.963 102 E HN 0.326 nan 8.360 nan 0.000 0.432 103 P HA -0.172 nan 4.420 nan 0.000 0.218 103 P C 1.425 178.501 177.300 -0.373 0.000 1.148 103 P CA 1.016 63.654 63.100 -0.770 0.000 0.822 103 P CB -0.029 30.994 31.700 -1.127 0.000 0.784 104 F N 1.008 120.780 119.950 -0.296 0.000 2.095 104 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 104 F C 2.092 177.799 175.800 -0.154 0.000 1.104 104 F CA 2.059 59.947 58.000 -0.186 0.000 1.232 104 F CB -0.991 37.949 39.000 -0.101 0.000 0.987 104 F HN -0.113 nan 8.300 nan 0.000 0.475 105 T N 1.393 115.968 114.554 0.036 0.000 2.674 105 T HA -0.169 4.180 4.350 -0.002 0.000 0.265 105 T C 2.084 176.667 174.700 -0.195 0.000 1.039 105 T CA 1.594 63.675 62.100 -0.033 0.000 1.150 105 T CB -0.348 68.538 68.868 0.030 0.000 0.864 105 T HN 0.111 nan 8.240 nan 0.000 0.427 106 I N 1.407 121.824 120.570 -0.255 0.000 2.226 106 I HA -0.134 4.035 4.170 -0.002 0.000 0.245 106 I C 2.748 178.608 176.117 -0.427 0.000 1.100 106 I CA 1.126 62.168 61.300 -0.430 0.000 1.374 106 I CB -1.440 36.280 38.000 -0.467 0.000 1.057 106 I HN 0.248 nan 8.210 nan 0.000 0.413 107 S N 0.500 115.951 115.700 -0.415 0.000 2.359 107 S HA -0.190 4.279 4.470 -0.002 0.000 0.224 107 S C 2.217 176.784 174.600 -0.056 0.000 1.035 107 S CA 1.348 59.347 58.200 -0.334 0.000 1.018 107 S CB -0.057 62.814 63.200 -0.548 0.000 0.876 107 S HN 0.357 nan 8.310 nan 0.000 0.448 108 R N 0.252 120.600 120.500 -0.254 0.000 2.066 108 R HA -0.020 4.319 4.340 -0.002 0.000 0.232 108 R C 2.791 179.017 176.300 -0.124 0.000 1.131 108 R CA 1.647 57.626 56.100 -0.200 0.000 0.955 108 R CB -0.337 29.791 30.300 -0.288 0.000 0.851 108 R HN 0.566 nan 8.270 nan 0.000 0.432 109 Q N 0.405 120.103 119.800 -0.169 0.000 2.050 109 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 109 Q C 2.270 178.183 176.000 -0.145 0.000 0.980 109 Q CA 1.278 56.979 55.803 -0.170 0.000 0.840 109 Q CB -0.100 28.490 28.738 -0.246 0.000 0.898 109 Q HN 0.328 nan 8.270 nan 0.000 0.424 110 L N -0.277 120.854 121.223 -0.154 0.000 2.046 110 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 110 L C 2.503 179.367 176.870 -0.010 0.000 1.077 110 L CA 0.849 55.661 54.840 -0.046 0.000 0.747 110 L CB -0.277 41.830 42.059 0.079 0.000 0.896 110 L HN 0.318 nan 8.230 nan 0.000 0.432 111 M N -0.820 118.806 119.600 0.044 0.000 2.175 111 M HA -0.172 4.307 4.480 -0.002 0.000 0.264 111 M C 2.513 178.830 176.300 0.028 0.000 1.063 111 M CA 1.688 56.970 55.300 -0.031 0.000 1.119 111 M CB -0.373 32.245 32.600 0.031 0.000 1.377 111 M HN 0.130 nan 8.290 nan 0.000 0.415 112 S N -0.117 115.563 115.700 -0.034 0.000 2.368 112 S HA -0.130 4.340 4.470 -0.002 0.000 0.225 112 S C 1.972 176.576 174.600 0.006 0.000 1.030 112 S CA 1.411 59.580 58.200 -0.051 0.000 0.999 112 S CB -0.578 62.575 63.200 -0.078 0.000 0.844 112 S HN 0.619 nan 8.310 nan 0.000 0.459 113 L N 1.033 122.253 121.223 -0.004 0.000 2.042 113 L HA -0.174 4.166 4.340 -0.002 0.000 0.210 113 L C 2.210 179.091 176.870 0.018 0.000 1.076 113 L CA 2.310 57.156 54.840 0.011 0.000 0.749 113 L CB -0.719 41.351 42.059 0.019 0.000 0.893 113 L HN 0.356 nan 8.230 nan 0.000 0.432 114 D N -1.059 119.346 120.400 0.008 0.000 2.144 114 D HA -0.205 4.434 4.640 -0.002 0.000 0.199 114 D C 2.109 178.388 176.300 -0.035 0.000 0.984 114 D CA 1.184 55.166 54.000 -0.032 0.000 0.834 114 D CB 0.036 40.773 40.800 -0.105 0.000 0.955 114 D HN 0.456 nan 8.370 nan 0.000 0.465 115 H N -0.514 118.506 119.070 -0.083 0.000 2.363 115 H HA 0.014 4.569 4.556 -0.002 0.000 0.301 115 H C 2.408 177.701 175.328 -0.058 0.000 1.074 115 H CA 0.707 56.711 56.048 -0.073 0.000 1.354 115 H CB 0.212 29.924 29.762 -0.082 0.000 1.397 115 H HN 0.191 nan 8.280 nan 0.000 0.516 116 I N 1.105 121.720 120.570 0.075 0.000 2.208 116 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 116 I C 2.462 178.580 176.117 0.001 0.000 1.097 116 I CA 1.676 62.990 61.300 0.023 0.000 1.363 116 I CB -0.146 37.860 38.000 0.011 0.000 1.051 116 I HN 0.233 nan 8.210 nan 0.000 0.413 117 S N 0.127 115.824 115.700 -0.005 0.000 2.593 117 S HA 0.195 4.664 4.470 -0.002 0.000 0.217 117 S C 1.571 176.148 174.600 -0.038 0.000 0.966 117 S CA 0.287 58.477 58.200 -0.017 0.000 0.914 117 S CB 0.258 63.456 63.200 -0.004 0.000 0.776 117 S HN 0.615 nan 8.310 nan 0.000 0.523 118 G N 0.767 109.533 108.800 -0.057 0.000 2.176 118 G HA2 0.151 4.110 3.960 -0.002 0.000 0.252 118 G HA3 0.151 4.110 3.960 -0.002 0.000 0.252 118 G C 0.822 175.667 174.900 -0.091 0.000 1.024 118 G CA 0.033 45.084 45.100 -0.081 0.000 0.755 118 G HN 1.902 nan 8.290 nan 0.000 0.507 119 G N -1.419 107.321 108.800 -0.099 0.000 2.270 119 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.224 119 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.224 119 G C 0.440 175.311 174.900 -0.048 0.000 1.079 119 G CA 0.655 45.697 45.100 -0.097 0.000 0.807 119 G HN 1.080 nan 8.290 nan 0.000 0.492 120 R N -0.583 119.903 120.500 -0.023 0.000 2.508 120 R HA 0.522 4.861 4.340 -0.002 0.000 0.300 120 R C 1.216 177.549 176.300 0.055 0.000 0.970 120 R CA 0.356 56.470 56.100 0.023 0.000 1.102 120 R CB 0.901 31.216 30.300 0.025 0.000 1.246 120 R HN 0.611 nan 8.270 nan 0.000 0.539 121 A N 0.943 123.781 122.820 0.030 0.000 2.371 121 A HA 0.654 4.973 4.320 -0.002 0.000 0.257 121 A C 0.238 177.890 177.584 0.114 0.000 1.089 121 A CA -0.068 52.009 52.037 0.068 0.000 0.794 121 A CB 0.785 19.800 19.000 0.026 0.000 1.029 121 A HN 0.279 nan 8.150 nan 0.000 0.488 122 G N -0.294 108.620 108.800 0.191 0.000 2.667 122 G HA2 0.486 4.445 3.960 -0.002 0.000 0.298 122 G HA3 0.486 4.445 3.960 -0.002 0.000 0.298 122 G C -1.683 173.483 174.900 0.442 0.000 1.377 122 G CA -0.406 44.867 45.100 0.289 0.000 0.964 122 G HN 0.891 nan 8.290 nan 0.000 0.493 123 W N 2.764 124.266 121.300 0.338 0.000 2.411 123 W HA 0.549 5.209 4.660 -0.001 0.000 0.317 123 W C -0.783 175.970 176.519 0.389 0.000 1.030 123 W CA -2.289 55.303 57.345 0.412 0.000 1.239 123 W CB 1.347 31.074 29.460 0.446 0.000 1.304 123 W HN 0.419 nan 8.180 nan 0.000 0.437 124 N N 5.786 124.830 118.700 0.572 0.000 2.415 124 N HA 0.155 4.894 4.740 -0.002 0.000 0.246 124 N C -1.101 174.517 175.510 0.180 0.000 1.078 124 N CA -0.113 53.156 53.050 0.365 0.000 0.942 124 N CB 0.416 39.245 38.487 0.570 0.000 1.140 124 N HN 0.613 nan 8.380 nan 0.000 0.501 125 L N 4.411 125.487 121.223 -0.245 0.000 2.281 125 L HA 0.427 4.766 4.340 -0.002 0.000 0.285 125 L C -0.891 175.931 176.870 -0.079 0.000 1.074 125 L CA -0.541 54.039 54.840 -0.433 0.000 0.817 125 L CB 0.581 42.123 42.059 -0.861 0.000 1.168 125 L HN 0.225 nan 8.230 nan 0.000 0.434 126 V N 4.525 124.449 119.914 0.017 0.000 2.384 126 V HA 0.218 4.337 4.120 -0.002 0.000 0.287 126 V C 1.024 177.015 176.094 -0.173 0.000 1.020 126 V CA 0.101 62.385 62.300 -0.025 0.000 0.850 126 V CB 1.555 33.409 31.823 0.052 0.000 0.987 126 V HN 0.947 nan 8.190 nan 0.000 0.436 127 T N 0.031 114.393 114.554 -0.320 0.000 3.044 127 T HA 0.079 4.428 4.350 -0.002 0.000 0.255 127 T C 0.719 175.154 174.700 -0.441 0.000 1.073 127 T CA 0.256 62.026 62.100 -0.550 0.000 1.125 127 T CB 0.215 68.411 68.868 -1.119 0.000 0.908 127 T HN 0.453 nan 8.240 nan 0.000 0.480 128 S N 3.455 118.991 115.700 -0.275 0.000 2.259 128 S HA 0.460 4.929 4.470 -0.002 0.000 0.181 128 S C -2.519 172.049 174.600 -0.053 0.000 1.589 128 S CA -1.111 56.995 58.200 -0.157 0.000 1.234 128 S CB 1.191 64.348 63.200 -0.072 0.000 1.119 128 S HN 0.453 nan 8.310 nan 0.000 0.458 129 P HA 0.212 nan 4.420 nan 0.000 0.275 129 P C -0.416 176.923 177.300 0.065 0.000 1.266 129 P CA -0.582 62.545 63.100 0.045 0.000 0.793 129 P CB 0.542 32.318 31.700 0.126 0.000 1.074 130 Q N -0.268 119.585 119.800 0.089 0.000 2.386 130 Q HA -0.082 4.257 4.340 -0.002 0.000 0.282 130 Q C 1.262 177.254 176.000 -0.013 0.000 1.050 130 Q CA 0.166 56.003 55.803 0.057 0.000 0.918 130 Q CB 0.233 29.034 28.738 0.104 0.000 1.266 130 Q HN 0.423 nan 8.270 nan 0.000 0.423 131 E N 1.684 121.845 120.200 -0.066 0.000 2.085 131 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 131 E C 1.779 178.215 176.600 -0.274 0.000 0.994 131 E CA 1.937 58.272 56.400 -0.107 0.000 0.801 131 E CB -0.498 29.151 29.700 -0.086 0.000 0.743 131 E HN 0.832 nan 8.360 nan 0.000 0.453 132 G N 0.127 108.526 108.800 -0.669 0.000 2.462 132 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 132 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 132 G C 1.691 176.109 174.900 -0.804 0.000 1.121 132 G CA 1.061 45.291 45.100 -1.450 0.000 0.758 132 G HN 0.465 nan 8.290 nan 0.000 0.559 133 A N 1.321 123.953 122.820 -0.313 0.000 1.948 133 A HA 0.125 4.444 4.320 -0.002 0.000 0.220 133 A C 2.833 180.372 177.584 -0.075 0.000 1.177 133 A CA 2.350 54.401 52.037 0.025 0.000 0.636 133 A CB -0.823 18.301 19.000 0.206 0.000 0.815 133 A HN 0.878 nan 8.150 nan 0.000 0.449 134 A N -0.080 122.762 122.820 0.037 0.000 1.917 134 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 134 A C 2.169 179.742 177.584 -0.019 0.000 1.182 134 A CA 1.632 53.727 52.037 0.096 0.000 0.633 134 A CB -0.477 18.616 19.000 0.156 0.000 0.819 134 A HN 0.589 nan 8.150 nan 0.000 0.448 135 R N -0.545 119.923 120.500 -0.054 0.000 2.307 135 R HA 0.043 4.382 4.340 -0.002 0.000 0.199 135 R C 0.591 176.864 176.300 -0.044 0.000 1.000 135 R CA 0.591 56.671 56.100 -0.033 0.000 1.023 135 R CB -0.154 30.132 30.300 -0.023 0.000 0.908 135 R HN 0.417 nan 8.270 nan 0.000 0.473 136 N N 0.100 118.742 118.700 -0.097 0.000 2.336 136 N HA -0.014 4.725 4.740 -0.002 0.000 0.189 136 N C -0.129 175.014 175.510 -0.611 0.000 1.113 136 N CA 0.726 53.612 53.050 -0.273 0.000 0.858 136 N CB 0.434 38.769 38.487 -0.254 0.000 0.970 136 N HN 0.330 nan 8.380 nan 0.000 0.471 137 H N -1.300 117.602 119.070 -0.280 0.000 2.637 137 H HA 0.308 4.864 4.556 -0.001 0.000 0.245 137 H C -0.103 175.175 175.328 -0.084 0.000 1.190 137 H CA -0.342 55.549 56.048 -0.262 0.000 0.934 137 H CB 0.248 29.619 29.762 -0.650 0.000 1.950 137 H HN -0.160 nan 8.280 nan 0.000 0.614 138 S N 0.698 116.400 115.700 0.003 0.000 3.698 138 S HA -0.202 4.267 4.470 -0.002 0.000 0.338 138 S C 0.101 174.744 174.600 0.071 0.000 1.089 138 S CA 0.783 59.004 58.200 0.036 0.000 0.991 138 S CB -1.157 62.069 63.200 0.044 0.000 0.909 138 S HN 0.519 nan 8.310 nan 0.000 0.485 139 K N 0.005 120.452 120.400 0.078 0.000 2.371 139 K HA 0.536 4.855 4.320 -0.002 0.000 0.251 139 K C 0.975 177.612 176.600 0.061 0.000 0.934 139 K CA -0.326 56.018 56.287 0.096 0.000 0.798 139 K CB 1.702 34.305 32.500 0.172 0.000 1.204 139 K HN 0.028 nan 8.250 nan 0.000 0.427 140 S N 1.804 117.534 115.700 0.051 0.000 2.387 140 S HA -0.097 4.372 4.470 -0.002 0.000 0.226 140 S C 0.268 174.884 174.600 0.028 0.000 1.026 140 S CA 1.517 59.737 58.200 0.032 0.000 0.972 140 S CB -0.178 63.039 63.200 0.029 0.000 0.814 140 S HN 0.819 nan 8.310 nan 0.000 0.477 141 N N -1.453 117.272 118.700 0.042 0.000 2.823 141 N HA 0.360 5.099 4.740 -0.002 0.000 0.251 141 N C -1.474 174.070 175.510 0.058 0.000 1.392 141 N CA -0.925 52.147 53.050 0.035 0.000 0.864 141 N CB 0.548 39.048 38.487 0.022 0.000 1.481 141 N HN 0.039 nan 8.380 nan 0.000 0.508 142 L N 0.162 121.413 121.223 0.047 0.000 2.439 142 L HA 0.439 4.778 4.340 -0.002 0.000 0.269 142 L C -1.828 175.043 176.870 0.002 0.000 1.179 142 L CA -1.560 53.297 54.840 0.028 0.000 0.828 142 L CB 0.203 42.267 42.059 0.009 0.000 1.106 142 L HN 0.528 nan 8.230 nan 0.000 0.467 143 P HA 0.018 nan 4.420 nan 0.000 0.271 143 P C -0.886 176.406 177.300 -0.014 0.000 1.233 143 P CA -0.484 62.599 63.100 -0.029 0.000 0.789 143 P CB 0.355 32.005 31.700 -0.084 0.000 0.951 144 E N 0.409 120.619 120.200 0.016 0.000 2.409 144 E HA -0.076 4.273 4.350 -0.002 0.000 0.257 144 E C 1.214 177.856 176.600 0.070 0.000 1.150 144 E CA -0.263 56.170 56.400 0.056 0.000 0.942 144 E CB 0.124 29.867 29.700 0.071 0.000 0.979 144 E HN 0.481 nan 8.360 nan 0.000 0.447 145 H N 1.734 120.822 119.070 0.030 0.000 2.292 145 H HA -0.188 4.367 4.556 -0.002 0.000 0.292 145 H C 1.292 176.697 175.328 0.129 0.000 1.100 145 H CA 2.593 58.686 56.048 0.075 0.000 1.238 145 H CB -0.053 29.766 29.762 0.095 0.000 1.355 145 H HN 0.670 nan 8.280 nan 0.000 0.484 146 T N 0.348 114.941 114.554 0.065 0.000 2.708 146 T HA -0.146 4.203 4.350 -0.002 0.000 0.266 146 T C 1.902 176.607 174.700 0.009 0.000 1.037 146 T CA 1.489 63.603 62.100 0.022 0.000 1.146 146 T CB -0.232 68.686 68.868 0.083 0.000 0.865 146 T HN 0.457 nan 8.240 nan 0.000 0.435 147 E N 0.718 120.923 120.200 0.008 0.000 2.110 147 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 147 E C 2.452 178.962 176.600 -0.150 0.000 0.988 147 E CA 0.769 57.157 56.400 -0.020 0.000 0.804 147 E CB 0.052 29.756 29.700 0.006 0.000 0.745 147 E HN 0.357 nan 8.360 nan 0.000 0.458 148 R N -0.695 119.687 120.500 -0.196 0.000 2.091 148 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 148 R C 2.141 178.161 176.300 -0.467 0.000 1.136 148 R CA 1.666 57.555 56.100 -0.352 0.000 0.959 148 R CB -0.358 29.715 30.300 -0.379 0.000 0.856 148 R HN 0.342 nan 8.270 nan 0.000 0.437 149 Y N 0.787 120.886 120.300 -0.334 0.000 2.314 149 Y HA -0.128 4.421 4.550 -0.001 0.000 0.293 149 Y C 2.223 178.031 175.900 -0.153 0.000 1.129 149 Y CA 1.159 59.038 58.100 -0.368 0.000 1.201 149 Y CB 0.074 38.315 38.460 -0.366 0.000 0.999 149 Y HN 0.136 nan 8.280 nan 0.000 0.541 150 E N 0.187 120.413 120.200 0.043 0.000 2.072 150 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 150 E C 2.070 178.725 176.600 0.092 0.000 0.985 150 E CA 1.417 57.894 56.400 0.129 0.000 0.801 150 E CB -0.241 29.566 29.700 0.179 0.000 0.750 150 E HN 0.460 nan 8.360 nan 0.000 0.452 151 I N 1.214 121.668 120.570 -0.193 0.000 2.208 151 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 151 I C 2.515 178.669 176.117 0.062 0.000 1.097 151 I CA 1.124 62.250 61.300 -0.291 0.000 1.363 151 I CB -0.289 37.373 38.000 -0.563 0.000 1.051 151 I HN 0.099 nan 8.210 nan 0.000 0.413 152 A N -0.131 122.642 122.820 -0.078 0.000 1.930 152 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 152 A C 2.224 179.971 177.584 0.273 0.000 1.175 152 A CA 1.728 53.735 52.037 -0.050 0.000 0.627 152 A CB -0.549 18.163 19.000 -0.481 0.000 0.815 152 A HN 0.405 nan 8.150 nan 0.000 0.443 153 Q N 0.099 120.136 119.800 0.395 0.000 2.050 153 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 153 Q C 1.972 178.138 176.000 0.277 0.000 0.980 153 Q CA 2.300 58.363 55.803 0.434 0.000 0.840 153 Q CB -0.348 28.612 28.738 0.371 0.000 0.898 153 Q HN 0.749 nan 8.270 nan 0.000 0.424 154 E N -1.230 119.160 120.200 0.316 0.000 2.106 154 E HA -0.253 4.096 4.350 -0.002 0.000 0.192 154 E C 1.949 178.656 176.600 0.177 0.000 0.984 154 E CA 0.879 57.473 56.400 0.323 0.000 0.806 154 E CB -0.218 29.811 29.700 0.549 0.000 0.750 154 E HN 0.544 nan 8.360 nan 0.000 0.458 155 H N 1.072 120.195 119.070 0.089 0.000 2.290 155 H HA -0.141 4.414 4.556 -0.002 0.000 0.298 155 H C 2.330 177.574 175.328 -0.139 0.000 1.087 155 H CA 1.526 57.411 56.048 -0.271 0.000 1.291 155 H CB -0.349 29.333 29.762 -0.133 0.000 1.369 155 H HN 0.250 nan 8.280 nan 0.000 0.492 156 L N 0.664 122.035 121.223 0.247 0.000 2.012 156 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 156 L C 2.015 178.875 176.870 -0.016 0.000 1.073 156 L CA 1.951 56.895 54.840 0.174 0.000 0.748 156 L CB -0.441 41.698 42.059 0.135 0.000 0.891 156 L HN 0.248 nan 8.230 nan 0.000 0.431 157 D N -0.600 119.785 120.400 -0.025 0.000 2.123 157 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 157 D C 2.222 178.407 176.300 -0.193 0.000 0.992 157 D CA 1.318 55.273 54.000 -0.075 0.000 0.833 157 D CB -0.252 40.537 40.800 -0.018 0.000 0.954 157 D HN 0.211 nan 8.370 nan 0.000 0.455 158 V N 0.513 120.232 119.914 -0.325 0.000 2.295 158 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 158 V C 2.654 178.498 176.094 -0.416 0.000 1.049 158 V CA 0.983 63.021 62.300 -0.437 0.000 1.024 158 V CB -0.436 31.030 31.823 -0.596 0.000 0.648 158 V HN 0.058 nan 8.190 nan 0.000 0.447 159 V N -0.159 119.462 119.914 -0.488 0.000 2.295 159 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 159 V C 2.581 178.129 176.094 -0.911 0.000 1.049 159 V CA 2.210 64.068 62.300 -0.738 0.000 1.024 159 V CB -0.750 30.653 31.823 -0.699 0.000 0.648 159 V HN 0.456 nan 8.190 nan 0.000 0.447 160 R N -0.138 120.044 120.500 -0.531 0.000 2.092 160 R HA -0.059 4.280 4.340 -0.002 0.000 0.231 160 R C 2.455 178.728 176.300 -0.044 0.000 1.119 160 R CA 1.251 57.237 56.100 -0.190 0.000 0.970 160 R CB -0.730 29.576 30.300 0.010 0.000 0.864 160 R HN 0.600 nan 8.270 nan 0.000 0.440 161 G N 0.968 109.704 108.800 -0.107 0.000 2.418 161 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 161 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 161 G C 1.403 176.291 174.900 -0.020 0.000 1.158 161 G CA 0.415 45.488 45.100 -0.044 0.000 0.771 161 G HN 0.129 nan 8.290 nan 0.000 0.545 162 L N -0.880 120.279 121.223 -0.107 0.000 2.046 162 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 162 L C 2.824 179.756 176.870 0.103 0.000 1.077 162 L CA 0.694 55.500 54.840 -0.057 0.000 0.747 162 L CB -0.375 41.569 42.059 -0.191 0.000 0.896 162 L HN 0.247 nan 8.230 nan 0.000 0.432 163 W N 0.348 121.655 121.300 0.013 0.000 2.364 163 W HA -0.143 4.516 4.660 -0.002 0.000 0.281 163 W C 1.825 178.411 176.519 0.110 0.000 1.219 163 W CA 0.715 58.096 57.345 0.061 0.000 1.220 163 W CB -0.928 28.567 29.460 0.057 0.000 1.127 163 W HN 0.273 nan 8.180 nan 0.000 0.556 164 N N -0.078 118.800 118.700 0.297 0.000 2.295 164 N HA 0.000 4.739 4.740 -0.002 0.000 0.221 164 N C 1.289 176.908 175.510 0.181 0.000 1.129 164 N CA 0.141 53.323 53.050 0.220 0.000 0.836 164 N CB 0.333 38.905 38.487 0.141 0.000 1.040 164 N HN -0.065 nan 8.380 nan 0.000 0.494 165 S N 0.057 115.855 115.700 0.162 0.000 2.370 165 S HA -0.096 4.373 4.470 -0.002 0.000 0.226 165 S C 0.260 174.786 174.600 -0.124 0.000 1.033 165 S CA 1.134 59.330 58.200 -0.007 0.000 1.011 165 S CB 0.017 63.167 63.200 -0.084 0.000 0.852 165 S HN 0.415 nan 8.310 nan 0.000 0.457 166 W N 1.874 123.282 121.300 0.179 0.000 2.529 166 W HA 0.453 5.112 4.660 -0.001 0.000 0.321 166 W C -0.129 176.493 176.519 0.172 0.000 1.047 166 W CA -0.944 56.483 57.345 0.136 0.000 1.216 166 W CB 0.669 30.239 29.460 0.183 0.000 1.357 166 W HN -0.024 nan 8.180 nan 0.000 0.489 167 E N 2.451 122.864 120.200 0.354 0.000 2.392 167 E HA -0.071 4.278 4.350 -0.002 0.000 0.259 167 E C 1.478 178.216 176.600 0.229 0.000 1.108 167 E CA -0.245 56.318 56.400 0.272 0.000 0.916 167 E CB 0.572 30.386 29.700 0.191 0.000 0.989 167 E HN 0.603 nan 8.360 nan 0.000 0.432 168 H N 1.775 120.938 119.070 0.155 0.000 2.456 168 H HA -0.123 4.432 4.556 -0.002 0.000 0.296 168 H C 0.280 175.668 175.328 0.100 0.000 1.079 168 H CA 1.551 57.672 56.048 0.123 0.000 1.322 168 H CB 0.071 29.877 29.762 0.073 0.000 1.388 168 H HN 0.472 nan 8.280 nan 0.000 0.538 169 D N 0.064 120.142 120.400 -0.536 0.000 2.559 169 D HA 0.315 4.954 4.640 -0.002 0.000 0.234 169 D C 1.471 177.651 176.300 -0.199 0.000 1.226 169 D CA 0.258 54.034 54.000 -0.372 0.000 0.830 169 D CB 0.112 40.602 40.800 -0.518 0.000 1.028 169 D HN 0.369 nan 8.370 nan 0.000 0.492 170 A N -0.055 122.691 122.820 -0.123 0.000 2.014 170 A HA 0.057 4.376 4.320 -0.002 0.000 0.218 170 A C 0.596 177.963 177.584 -0.362 0.000 1.163 170 A CA 0.288 52.226 52.037 -0.166 0.000 0.652 170 A CB -0.604 18.367 19.000 -0.049 0.000 0.808 170 A HN 0.235 nan 8.150 nan 0.000 0.449 171 F N 0.110 119.932 119.950 -0.213 0.000 2.451 171 F HA 0.313 4.840 4.527 -0.001 0.000 0.356 171 F C 1.173 176.560 175.800 -0.689 0.000 1.178 171 F CA -0.384 57.291 58.000 -0.540 0.000 1.210 171 F CB 0.528 39.063 39.000 -0.775 0.000 1.504 171 F HN 0.241 nan 8.300 nan 0.000 0.598 172 I N 1.942 122.323 120.570 -0.316 0.000 2.353 172 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 172 I C 0.719 176.754 176.117 -0.137 0.000 1.119 172 I CA 0.957 62.139 61.300 -0.196 0.000 1.417 172 I CB -0.168 37.771 38.000 -0.101 0.000 1.078 172 I HN 0.603 nan 8.210 nan 0.000 0.421 173 H N 1.345 120.311 119.070 -0.174 0.000 2.692 173 H HA -0.179 4.377 4.556 -0.001 0.000 0.316 173 H C -0.142 175.176 175.328 -0.017 0.000 1.176 173 H CA 0.669 56.620 56.048 -0.162 0.000 1.142 173 H CB -2.846 26.813 29.762 -0.172 0.000 1.475 173 H HN 0.469 nan 8.280 nan 0.000 0.423 174 N N 1.459 120.229 118.700 0.117 0.000 2.482 174 N HA 0.037 4.776 4.740 -0.002 0.000 0.242 174 N C 1.089 176.657 175.510 0.096 0.000 1.100 174 N CA -0.148 52.951 53.050 0.082 0.000 0.946 174 N CB 0.450 38.962 38.487 0.043 0.000 1.227 174 N HN 0.440 nan 8.380 nan 0.000 0.508 175 K N 2.315 122.768 120.400 0.089 0.000 2.147 175 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 175 K C 1.471 178.106 176.600 0.058 0.000 1.049 175 K CA 0.975 57.311 56.287 0.081 0.000 0.936 175 K CB 0.363 32.900 32.500 0.063 0.000 0.722 175 K HN 0.463 nan 8.250 nan 0.000 0.446 176 K N 0.285 120.712 120.400 0.045 0.000 1.985 176 K HA -0.123 4.197 4.320 -0.002 0.000 0.210 176 K C 2.360 178.978 176.600 0.030 0.000 1.047 176 K CA 2.054 58.360 56.287 0.032 0.000 0.932 176 K CB -0.230 32.284 32.500 0.024 0.000 0.716 176 K HN 0.314 nan 8.250 nan 0.000 0.439 177 T N -3.018 111.555 114.554 0.031 0.000 3.023 177 T HA 0.071 4.420 4.350 -0.002 0.000 0.266 177 T C 1.391 176.112 174.700 0.035 0.000 1.093 177 T CA 0.898 63.012 62.100 0.024 0.000 1.129 177 T CB 0.103 68.979 68.868 0.013 0.000 0.899 177 T HN 0.405 nan 8.240 nan 0.000 0.491 178 G N 1.011 109.846 108.800 0.059 0.000 2.136 178 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.242 178 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.242 178 G C -0.150 174.811 174.900 0.103 0.000 0.989 178 G CA 0.176 45.327 45.100 0.084 0.000 0.682 178 G HN 0.798 nan 8.290 nan 0.000 0.522 179 Q N -0.534 119.314 119.800 0.080 0.000 2.361 179 Q HA 0.545 4.884 4.340 -0.002 0.000 0.250 179 Q C 0.983 177.079 176.000 0.160 0.000 1.023 179 Q CA -0.831 55.004 55.803 0.053 0.000 0.915 179 Q CB 0.115 28.839 28.738 -0.023 0.000 1.238 179 Q HN 0.333 nan 8.270 nan 0.000 0.451 180 F N 5.372 125.389 119.950 0.111 0.000 2.149 180 F HA 0.079 4.605 4.527 -0.002 0.000 0.294 180 F C 0.034 176.063 175.800 0.381 0.000 1.095 180 F CA 0.583 58.773 58.000 0.316 0.000 1.276 180 F CB 0.435 39.671 39.000 0.393 0.000 1.023 180 F HN 0.558 nan 8.300 nan 0.000 0.480 181 F N -1.027 119.029 119.950 0.177 0.000 2.629 181 F HA 0.419 4.945 4.527 -0.002 0.000 0.316 181 F C -1.077 174.704 175.800 -0.032 0.000 1.081 181 F CA -1.863 56.091 58.000 -0.076 0.000 0.954 181 F CB 0.186 39.100 39.000 -0.144 0.000 1.337 181 F HN -0.321 nan 8.300 nan 0.000 0.474 182 D N 2.004 122.361 120.400 -0.071 0.000 2.339 182 D HA 0.076 4.716 4.640 -0.002 0.000 0.241 182 D C 0.745 177.025 176.300 -0.033 0.000 1.183 182 D CA 0.213 54.135 54.000 -0.130 0.000 0.859 182 D CB 1.493 42.247 40.800 -0.075 0.000 1.067 182 D HN 0.846 nan 8.370 nan 0.000 0.484 183 Q N 3.192 122.868 119.800 -0.205 0.000 2.291 183 Q HA -0.178 4.161 4.340 -0.002 0.000 0.206 183 Q C 1.275 177.253 176.000 -0.036 0.000 0.976 183 Q CA 1.151 56.934 55.803 -0.034 0.000 0.875 183 Q CB 0.155 28.818 28.738 -0.126 0.000 0.927 183 Q HN 0.616 nan 8.270 nan 0.000 0.450 184 A N 0.366 123.143 122.820 -0.071 0.000 2.167 184 A HA -0.051 4.268 4.320 -0.002 0.000 0.214 184 A C 1.384 178.874 177.584 -0.157 0.000 1.151 184 A CA 0.634 52.620 52.037 -0.086 0.000 0.735 184 A CB 0.080 19.056 19.000 -0.040 0.000 0.802 184 A HN 0.195 nan 8.150 nan 0.000 0.467 185 K N -0.862 119.450 120.400 -0.147 0.000 2.440 185 K HA 0.270 4.590 4.320 -0.002 0.000 0.206 185 K C -0.779 175.605 176.600 -0.360 0.000 1.025 185 K CA -0.238 55.958 56.287 -0.152 0.000 1.135 185 K CB 0.227 32.724 32.500 -0.005 0.000 0.856 185 K HN 0.345 nan 8.250 nan 0.000 0.502 186 L N 1.185 122.044 121.223 -0.606 0.000 2.322 186 L HA 0.342 4.681 4.340 -0.002 0.000 0.281 186 L C -1.248 175.104 176.870 -0.864 0.000 1.014 186 L CA -0.396 53.956 54.840 -0.814 0.000 0.815 186 L CB 0.842 42.438 42.059 -0.772 0.000 1.247 186 L HN 0.088 nan 8.230 nan 0.000 0.421 187 H N 4.475 123.349 119.070 -0.328 0.000 2.689 187 H HA 0.405 4.960 4.556 -0.001 0.000 0.346 187 H C -0.776 174.452 175.328 -0.167 0.000 1.037 187 H CA -0.716 55.226 56.048 -0.177 0.000 1.234 187 H CB 1.949 31.651 29.762 -0.101 0.000 1.572 187 H HN 0.557 nan 8.280 nan 0.000 0.524 188 R N 2.384 122.879 120.500 -0.008 0.000 2.357 188 R HA 0.149 4.489 4.340 -0.002 0.000 0.296 188 R C 1.280 177.600 176.300 0.033 0.000 1.052 188 R CA -0.353 55.741 56.100 -0.010 0.000 0.988 188 R CB 1.050 31.341 30.300 -0.014 0.000 1.025 188 R HN 0.589 nan 8.270 nan 0.000 0.469 189 L N 2.636 123.884 121.223 0.042 0.000 2.072 189 L HA -0.145 4.194 4.340 -0.002 0.000 0.205 189 L C 0.122 177.039 176.870 0.078 0.000 1.079 189 L CA 1.069 55.947 54.840 0.062 0.000 0.752 189 L CB -0.039 42.061 42.059 0.069 0.000 0.906 189 L HN 0.832 nan 8.230 nan 0.000 0.436 190 N N 0.361 119.102 118.700 0.070 0.000 2.721 190 N HA -0.273 4.466 4.740 -0.002 0.000 0.249 190 N C -0.090 175.465 175.510 0.076 0.000 1.072 190 N CA 0.978 54.062 53.050 0.056 0.000 0.710 190 N CB -1.926 36.580 38.487 0.031 0.000 0.993 190 N HN 0.574 nan 8.380 nan 0.000 0.547 191 H N 0.579 119.663 119.070 0.023 0.000 2.690 191 H HA 0.403 4.958 4.556 -0.002 0.000 0.314 191 H C -0.179 175.173 175.328 0.040 0.000 1.069 191 H CA 0.218 56.286 56.048 0.033 0.000 1.436 191 H CB 0.690 30.476 29.762 0.041 0.000 1.462 191 H HN -0.077 nan 8.280 nan 0.000 0.511 192 K N 4.113 124.217 120.400 -0.493 0.000 2.646 192 K HA 0.371 4.690 4.320 -0.002 0.000 0.210 192 K C -0.427 175.910 176.600 -0.438 0.000 1.020 192 K CA -0.200 55.889 56.287 -0.330 0.000 1.040 192 K CB 1.494 33.901 32.500 -0.155 0.000 1.253 192 K HN 0.808 nan 8.250 nan 0.000 0.532 193 G N 0.380 108.912 108.800 -0.446 0.000 2.705 193 G HA2 0.171 4.130 3.960 -0.002 0.000 0.299 193 G HA3 0.171 4.130 3.960 -0.002 0.000 0.299 193 G C 0.321 175.154 174.900 -0.112 0.000 1.315 193 G CA -0.589 44.390 45.100 -0.202 0.000 1.045 193 G HN 0.452 nan 8.290 nan 0.000 0.517 194 K N -1.384 118.919 120.400 -0.163 0.000 2.063 194 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 194 K C 1.582 177.878 176.600 -0.506 0.000 1.048 194 K CA 1.719 57.771 56.287 -0.393 0.000 0.928 194 K CB -0.219 31.906 32.500 -0.625 0.000 0.713 194 K HN 0.610 nan 8.250 nan 0.000 0.442 195 Y N -1.667 118.543 120.300 -0.150 0.000 2.522 195 Y HA 0.221 4.770 4.550 -0.002 0.000 0.277 195 Y C 0.113 175.557 175.900 -0.761 0.000 1.104 195 Y CA -0.572 57.219 58.100 -0.515 0.000 1.260 195 Y CB 0.625 38.642 38.460 -0.738 0.000 1.151 195 Y HN -0.148 nan 8.280 nan 0.000 0.539 196 F N -0.098 120.011 119.950 0.265 0.000 2.565 196 F HA 0.554 5.080 4.527 -0.002 0.000 0.313 196 F C -0.986 174.955 175.800 0.235 0.000 1.091 196 F CA -1.277 56.853 58.000 0.218 0.000 0.915 196 F CB 1.833 40.935 39.000 0.171 0.000 1.208 196 F HN -0.354 nan 8.300 nan 0.000 0.453 197 Q N 2.099 122.098 119.800 0.332 0.000 2.320 197 Q HA 0.697 5.036 4.340 -0.002 0.000 0.268 197 Q C -1.420 174.698 176.000 0.196 0.000 1.023 197 Q CA -0.482 55.453 55.803 0.219 0.000 0.744 197 Q CB 2.604 31.392 28.738 0.083 0.000 1.246 197 Q HN 0.441 nan 8.270 nan 0.000 0.462 198 V N 2.085 122.132 119.914 0.223 0.000 2.567 198 V HA 0.231 4.350 4.120 -0.002 0.000 0.298 198 V C 0.555 176.717 176.094 0.113 0.000 1.047 198 V CA -0.598 61.782 62.300 0.134 0.000 0.880 198 V CB 1.841 33.734 31.823 0.117 0.000 1.009 198 V HN 0.867 nan 8.190 nan 0.000 0.429 199 E N 3.526 123.758 120.200 0.052 0.000 2.060 199 E HA 0.329 4.678 4.350 -0.002 0.000 0.189 199 E C 1.080 177.711 176.600 0.052 0.000 0.974 199 E CA 1.138 57.562 56.400 0.040 0.000 0.808 199 E CB 0.272 29.974 29.700 0.003 0.000 0.768 199 E HN 1.139 nan 8.360 nan 0.000 0.453 200 G N 0.978 109.820 108.800 0.069 0.000 2.760 200 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.246 200 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.246 200 G C -2.570 172.362 174.900 0.054 0.000 1.359 200 G CA -0.360 44.806 45.100 0.110 0.000 0.861 200 G HN 0.230 nan 8.290 nan 0.000 0.541 201 P HA 0.542 nan 4.420 nan 0.000 0.276 201 P C -0.005 177.413 177.300 0.197 0.000 1.261 201 P CA -0.747 62.368 63.100 0.025 0.000 0.800 201 P CB 0.879 32.463 31.700 -0.194 0.000 1.066 202 L N 1.683 123.012 121.223 0.176 0.000 2.461 202 L HA 0.114 4.453 4.340 -0.002 0.000 0.272 202 L C 1.089 178.164 176.870 0.342 0.000 1.197 202 L CA 0.327 55.278 54.840 0.185 0.000 0.836 202 L CB -0.443 41.663 42.059 0.079 0.000 1.105 202 L HN 0.458 nan 8.230 nan 0.000 0.477 203 N N 4.632 123.484 118.700 0.253 0.000 2.455 203 N HA 0.249 4.988 4.740 -0.002 0.000 0.258 203 N C -0.380 175.197 175.510 0.112 0.000 1.158 203 N CA -0.300 52.914 53.050 0.274 0.000 0.893 203 N CB 0.300 38.915 38.487 0.214 0.000 1.173 203 N HN 0.530 nan 8.380 nan 0.000 0.503 204 I N -0.824 119.819 120.570 0.123 0.000 2.787 204 I HA 0.464 4.633 4.170 -0.002 0.000 0.294 204 I C -0.310 175.836 176.117 0.048 0.000 1.365 204 I CA -0.837 60.401 61.300 -0.104 0.000 1.029 204 I CB 1.850 39.715 38.000 -0.224 0.000 1.313 204 I HN 0.086 nan 8.210 nan 0.000 0.431 205 G N 5.261 113.995 108.800 -0.110 0.000 2.543 205 G HA2 0.456 4.415 3.960 -0.002 0.000 0.267 205 G HA3 0.456 4.415 3.960 -0.002 0.000 0.267 205 G C -0.546 174.559 174.900 0.343 0.000 1.406 205 G CA -0.788 44.417 45.100 0.175 0.000 1.048 205 G HN 0.593 nan 8.290 nan 0.000 0.548 206 R N 0.012 120.708 120.500 0.328 0.000 2.543 206 R HA 0.242 4.581 4.340 -0.002 0.000 0.277 206 R C 0.799 177.121 176.300 0.037 0.000 1.074 206 R CA 0.017 56.243 56.100 0.211 0.000 1.076 206 R CB 1.124 31.543 30.300 0.198 0.000 0.993 206 R HN 0.626 nan 8.270 nan 0.000 0.459 207 S N 1.524 117.126 115.700 -0.163 0.000 0.000 207 S HA 0.177 4.646 4.470 -0.002 0.000 0.000 207 S C 0.955 175.397 174.600 -0.263 0.000 0.000 207 S CA -0.721 57.182 58.200 -0.495 0.000 0.000 207 S CB 1.093 64.051 63.200 -0.403 0.000 0.000 207 S HN 0.453 nan 8.310 nan 0.000 0.000 208 K N 0.530 120.776 120.400 -0.256 0.000 2.442 208 K HA -0.089 4.230 4.320 -0.002 0.000 0.198 208 K C 1.422 177.958 176.600 -0.107 0.000 1.042 208 K CA 1.090 57.291 56.287 -0.144 0.000 0.958 208 K CB -0.315 32.111 32.500 -0.124 0.000 0.766 208 K HN 0.867 nan 8.250 nan 0.000 0.474 209 Q N -1.016 118.712 119.800 -0.120 0.000 2.175 209 Q HA 0.256 4.595 4.340 -0.002 0.000 0.225 209 Q C 0.801 176.743 176.000 -0.097 0.000 0.837 209 Q CA 0.247 55.995 55.803 -0.092 0.000 1.032 209 Q CB 0.782 29.473 28.738 -0.078 0.000 1.137 209 Q HN 0.137 nan 8.270 nan 0.000 0.483 210 G N 1.864 110.607 108.800 -0.096 0.000 5.229 210 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.250 210 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.250 210 G C -0.032 174.797 174.900 -0.119 0.000 1.380 210 G CA 0.553 45.613 45.100 -0.066 0.000 0.933 210 G HN 0.732 nan 8.290 nan 0.000 0.731 211 E N 0.299 120.385 120.200 -0.191 0.000 2.430 211 E HA 0.613 4.962 4.350 -0.002 0.000 0.279 211 E C -3.368 172.959 176.600 -0.456 0.000 1.003 211 E CA -2.261 53.872 56.400 -0.445 0.000 0.801 211 E CB 2.340 31.804 29.700 -0.394 0.000 1.313 211 E HN 0.273 nan 8.360 nan 0.000 0.459 212 P HA -0.012 nan 4.420 nan 0.000 0.268 212 P C -0.444 176.809 177.300 -0.078 0.000 1.208 212 P CA -0.240 62.652 63.100 -0.346 0.000 0.777 212 P CB 0.485 31.983 31.700 -0.338 0.000 0.875 213 V N 3.154 123.110 119.914 0.070 0.000 2.649 213 V HA 0.139 4.258 4.120 -0.002 0.000 0.292 213 V C 0.403 176.645 176.094 0.246 0.000 1.055 213 V CA -0.238 62.125 62.300 0.105 0.000 1.023 213 V CB 1.422 33.291 31.823 0.076 0.000 0.992 213 V HN 0.209 nan 8.190 nan 0.000 0.480 214 V N 4.977 124.964 119.914 0.123 0.000 2.398 214 V HA 0.486 4.605 4.120 -0.002 0.000 0.286 214 V C -0.504 175.531 176.094 -0.098 0.000 1.026 214 V CA -0.389 61.985 62.300 0.124 0.000 0.868 214 V CB 1.183 33.035 31.823 0.048 0.000 0.982 214 V HN 0.603 nan 8.190 nan 0.000 0.443 215 F N 2.759 122.602 119.950 -0.178 0.000 2.507 215 F HA 0.725 5.251 4.527 -0.001 0.000 0.327 215 F C 0.310 175.972 175.800 -0.229 0.000 1.068 215 F CA -0.449 57.355 58.000 -0.327 0.000 0.965 215 F CB 1.703 40.404 39.000 -0.498 0.000 1.192 215 F HN 0.315 nan 8.300 nan 0.000 0.476 216 Q N 0.648 120.416 119.800 -0.053 0.000 2.418 216 Q HA 0.675 5.014 4.340 -0.002 0.000 0.282 216 Q C -1.250 174.843 176.000 0.155 0.000 1.044 216 Q CA -0.594 55.256 55.803 0.078 0.000 0.813 216 Q CB 2.425 31.229 28.738 0.111 0.000 1.428 216 Q HN 0.761 nan 8.270 nan 0.000 0.402 217 A N 1.079 124.049 122.820 0.250 0.000 2.643 217 A HA 0.478 4.797 4.320 -0.002 0.000 0.295 217 A C 0.430 178.171 177.584 0.262 0.000 1.065 217 A CA 0.215 52.426 52.037 0.290 0.000 0.986 217 A CB 0.190 19.392 19.000 0.337 0.000 1.212 217 A HN 0.526 nan 8.150 nan 0.000 0.516 218 G N 0.281 109.250 108.800 0.281 0.000 2.343 218 G HA2 0.362 4.321 3.960 -0.002 0.000 0.254 218 G HA3 0.362 4.321 3.960 -0.002 0.000 0.254 218 G C 0.901 175.984 174.900 0.304 0.000 1.277 218 G CA 0.612 45.884 45.100 0.287 0.000 0.909 218 G HN 0.772 nan 8.290 nan 0.000 0.502 219 S N 0.603 116.462 115.700 0.265 0.000 2.514 219 S HA 0.117 4.586 4.470 -0.002 0.000 0.223 219 S C 1.543 176.269 174.600 0.211 0.000 1.046 219 S CA 0.629 58.994 58.200 0.275 0.000 0.914 219 S CB -0.265 63.059 63.200 0.205 0.000 0.807 219 S HN 0.997 nan 8.310 nan 0.000 0.497 220 S N 1.290 117.090 115.700 0.167 0.000 2.596 220 S HA 0.262 4.731 4.470 -0.002 0.000 0.260 220 S C 0.988 175.626 174.600 0.062 0.000 1.336 220 S CA -0.381 57.883 58.200 0.106 0.000 0.993 220 S CB 0.341 63.616 63.200 0.124 0.000 0.923 220 S HN 0.314 nan 8.310 nan 0.000 0.567 221 E N 0.829 121.049 120.200 0.034 0.000 2.051 221 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 221 E C 2.023 178.593 176.600 -0.051 0.000 0.991 221 E CA 1.874 58.272 56.400 -0.003 0.000 0.799 221 E CB -0.832 28.869 29.700 0.003 0.000 0.748 221 E HN 0.854 nan 8.360 nan 0.000 0.449 222 T N -0.240 114.271 114.554 -0.072 0.000 2.708 222 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 222 T C 1.787 176.196 174.700 -0.486 0.000 1.037 222 T CA 1.435 63.371 62.100 -0.273 0.000 1.146 222 T CB -0.633 68.012 68.868 -0.373 0.000 0.865 222 T HN 0.354 nan 8.240 nan 0.000 0.435 223 G N 1.322 109.839 108.800 -0.471 0.000 2.418 223 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 223 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 223 G C 1.722 176.629 174.900 0.012 0.000 1.158 223 G CA 0.437 45.381 45.100 -0.260 0.000 0.771 223 G HN 0.409 nan 8.290 nan 0.000 0.545 224 R N -0.467 120.036 120.500 0.006 0.000 2.091 224 R HA -0.098 4.241 4.340 -0.002 0.000 0.238 224 R C 2.665 178.926 176.300 -0.065 0.000 1.136 224 R CA 1.622 57.703 56.100 -0.032 0.000 0.959 224 R CB -0.254 29.985 30.300 -0.101 0.000 0.856 224 R HN 0.352 nan 8.270 nan 0.000 0.437 225 Q N 0.108 119.869 119.800 -0.064 0.000 2.079 225 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 225 Q C 1.679 177.665 176.000 -0.023 0.000 0.974 225 Q CA 1.505 57.271 55.803 -0.061 0.000 0.840 225 Q CB -0.313 28.389 28.738 -0.059 0.000 0.898 225 Q HN 0.291 nan 8.270 nan 0.000 0.430 226 F N 0.240 120.113 119.950 -0.129 0.000 2.095 226 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 226 F C 1.919 177.695 175.800 -0.040 0.000 1.104 226 F CA 1.762 59.729 58.000 -0.056 0.000 1.232 226 F CB -0.551 38.459 39.000 0.017 0.000 0.987 226 F HN 0.159 nan 8.300 nan 0.000 0.475 227 A N 0.292 123.196 122.820 0.140 0.000 1.877 227 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 227 A C 2.388 179.901 177.584 -0.118 0.000 1.186 227 A CA 1.764 53.814 52.037 0.022 0.000 0.620 227 A CB -1.599 17.453 19.000 0.085 0.000 0.822 227 A HN 0.510 nan 8.150 nan 0.000 0.443 228 A N -0.237 122.509 122.820 -0.124 0.000 1.940 228 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 228 A C 2.135 179.619 177.584 -0.167 0.000 1.176 228 A CA 2.089 54.031 52.037 -0.157 0.000 0.631 228 A CB -0.417 18.490 19.000 -0.155 0.000 0.814 228 A HN 0.590 nan 8.150 nan 0.000 0.446 229 K N -1.238 119.048 120.400 -0.189 0.000 2.116 229 K HA -0.062 4.257 4.320 -0.002 0.000 0.203 229 K C 1.240 177.692 176.600 -0.247 0.000 1.052 229 K CA 1.435 57.598 56.287 -0.208 0.000 0.952 229 K CB -0.040 32.324 32.500 -0.227 0.000 0.729 229 K HN 0.470 nan 8.250 nan 0.000 0.446 230 N N -0.557 117.946 118.700 -0.329 0.000 2.382 230 N HA 0.101 4.840 4.740 -0.002 0.000 0.200 230 N C -0.369 175.001 175.510 -0.233 0.000 1.122 230 N CA 0.231 53.077 53.050 -0.339 0.000 0.870 230 N CB 0.896 39.006 38.487 -0.628 0.000 1.176 230 N HN 0.086 nan 8.380 nan 0.000 0.474 231 A N 0.889 123.580 122.820 -0.215 0.000 2.316 231 A HA 0.306 4.626 4.320 -0.002 0.000 0.284 231 A C 0.486 177.942 177.584 -0.214 0.000 1.115 231 A CA -0.279 51.640 52.037 -0.197 0.000 0.812 231 A CB 0.770 19.665 19.000 -0.175 0.000 1.064 231 A HN -0.006 nan 8.150 nan 0.000 0.489 232 D N 0.376 120.618 120.400 -0.263 0.000 2.249 232 D HA 0.263 4.902 4.640 -0.002 0.000 0.205 232 D C 0.612 176.681 176.300 -0.386 0.000 0.962 232 D CA 1.715 55.543 54.000 -0.288 0.000 0.860 232 D CB 0.313 40.943 40.800 -0.283 0.000 0.955 232 D HN 0.681 nan 8.370 nan 0.000 0.505 233 A N 0.210 122.681 122.820 -0.582 0.000 2.549 233 A HA 0.669 4.988 4.320 -0.002 0.000 0.297 233 A C -1.308 175.976 177.584 -0.500 0.000 1.061 233 A CA -0.565 51.111 52.037 -0.601 0.000 0.690 233 A CB 1.551 19.869 19.000 -1.137 0.000 1.287 233 A HN 0.009 nan 8.150 nan 0.000 0.402 234 I N 1.344 121.773 120.570 -0.235 0.000 2.499 234 I HA 0.410 4.579 4.170 -0.002 0.000 0.288 234 I C -1.069 175.054 176.117 0.011 0.000 1.048 234 I CA -0.268 60.970 61.300 -0.104 0.000 1.062 234 I CB 1.831 39.868 38.000 0.060 0.000 1.238 234 I HN 0.631 nan 8.210 nan 0.000 0.426 235 F N 3.443 123.495 119.950 0.170 0.000 2.377 235 F HA 0.627 5.153 4.527 -0.001 0.000 0.328 235 F C 0.766 176.569 175.800 0.005 0.000 1.094 235 F CA -0.178 57.889 58.000 0.112 0.000 1.093 235 F CB 1.816 40.828 39.000 0.019 0.000 1.214 235 F HN 0.383 nan 8.300 nan 0.000 0.518 236 T N -0.333 114.307 114.554 0.143 0.000 2.693 236 T HA 0.314 4.663 4.350 -0.002 0.000 0.304 236 T C -1.321 173.331 174.700 -0.080 0.000 1.471 236 T CA -0.828 61.142 62.100 -0.216 0.000 0.993 236 T CB 0.608 68.948 68.868 -0.880 0.000 1.554 236 T HN 0.722 nan 8.240 nan 0.000 0.496 237 H N -0.013 119.024 119.070 -0.055 0.000 2.500 237 H HA 0.743 5.298 4.556 -0.001 0.000 0.351 237 H C 0.435 175.860 175.328 0.162 0.000 1.281 237 H CA -0.177 55.907 56.048 0.060 0.000 1.368 237 H CB 0.661 30.457 29.762 0.057 0.000 1.616 237 H HN 0.450 nan 8.280 nan 0.000 0.591 238 S N 0.020 116.026 115.700 0.509 0.000 2.499 238 S HA 0.169 4.638 4.470 -0.002 0.000 0.238 238 S C 0.011 174.946 174.600 0.558 0.000 1.205 238 S CA -0.873 57.692 58.200 0.608 0.000 1.203 238 S CB -0.626 62.792 63.200 0.363 0.000 0.954 238 S HN 0.580 nan 8.310 nan 0.000 0.484 239 N N 2.734 121.726 118.700 0.486 0.000 2.166 239 N HA -0.021 4.718 4.740 -0.002 0.000 0.186 239 N C 0.712 176.380 175.510 0.263 0.000 1.019 239 N CA 1.295 54.455 53.050 0.185 0.000 0.856 239 N CB -0.067 38.330 38.487 -0.150 0.000 0.993 239 N HN 0.796 nan 8.380 nan 0.000 0.426 240 S N -1.326 114.581 115.700 0.344 0.000 2.550 240 S HA 0.263 4.732 4.470 -0.002 0.000 0.270 240 S C 0.529 175.196 174.600 0.112 0.000 1.145 240 S CA -0.876 57.486 58.200 0.271 0.000 0.852 240 S CB 1.151 64.429 63.200 0.130 0.000 1.119 240 S HN -0.029 nan 8.310 nan 0.000 0.465 241 L N 1.094 122.214 121.223 -0.173 0.000 2.042 241 L HA -0.114 4.225 4.340 -0.002 0.000 0.210 241 L C 2.028 178.645 176.870 -0.422 0.000 1.076 241 L CA 2.451 56.773 54.840 -0.863 0.000 0.749 241 L CB -1.244 40.338 42.059 -0.796 0.000 0.893 241 L HN 0.940 nan 8.230 nan 0.000 0.432 242 E N 0.403 120.492 120.200 -0.186 0.000 2.031 242 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 242 E C 2.019 178.602 176.600 -0.027 0.000 0.994 242 E CA 1.758 58.101 56.400 -0.094 0.000 0.800 242 E CB -0.241 29.436 29.700 -0.038 0.000 0.752 242 E HN 0.555 nan 8.360 nan 0.000 0.447 243 E N -0.019 120.205 120.200 0.040 0.000 2.110 243 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 243 E C 2.013 178.695 176.600 0.136 0.000 0.988 243 E CA 1.586 58.060 56.400 0.124 0.000 0.804 243 E CB -0.119 29.715 29.700 0.223 0.000 0.745 243 E HN 0.215 nan 8.360 nan 0.000 0.458 244 T N 0.885 115.491 114.554 0.087 0.000 2.812 244 T HA -0.086 4.263 4.350 -0.002 0.000 0.264 244 T C 1.674 176.449 174.700 0.125 0.000 1.042 244 T CA 0.857 63.026 62.100 0.115 0.000 1.140 244 T CB -0.057 68.905 68.868 0.157 0.000 0.870 244 T HN 0.061 nan 8.240 nan 0.000 0.445 245 K N 1.161 121.542 120.400 -0.033 0.000 2.044 245 K HA -0.104 4.215 4.320 -0.002 0.000 0.210 245 K C 2.614 179.256 176.600 0.070 0.000 1.049 245 K CA 1.433 57.695 56.287 -0.042 0.000 0.927 245 K CB -0.320 32.101 32.500 -0.131 0.000 0.713 245 K HN 0.293 nan 8.250 nan 0.000 0.443 246 A N 0.876 123.742 122.820 0.075 0.000 1.873 246 A HA -0.180 4.139 4.320 -0.002 0.000 0.215 246 A C 2.012 179.671 177.584 0.124 0.000 1.186 246 A CA 1.273 53.360 52.037 0.083 0.000 0.616 246 A CB -0.785 18.260 19.000 0.075 0.000 0.823 246 A HN 0.379 nan 8.150 nan 0.000 0.442 247 F N -0.811 119.161 119.950 0.037 0.000 2.065 247 F HA -0.283 4.244 4.527 -0.001 0.000 0.298 247 F C 2.176 178.003 175.800 0.044 0.000 1.112 247 F CA 2.313 60.329 58.000 0.027 0.000 1.212 247 F CB -0.616 38.385 39.000 0.002 0.000 0.975 247 F HN 0.388 nan 8.300 nan 0.000 0.476 248 Y N 0.607 121.001 120.300 0.157 0.000 2.081 248 Y HA -0.315 4.234 4.550 -0.002 0.000 0.280 248 Y C 2.425 178.262 175.900 -0.105 0.000 1.163 248 Y CA 2.138 60.254 58.100 0.027 0.000 1.135 248 Y CB -0.865 37.617 38.460 0.037 0.000 0.970 248 Y HN 0.144 nan 8.280 nan 0.000 0.498 249 A N -0.361 122.582 122.820 0.206 0.000 1.902 249 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 249 A C 1.919 179.461 177.584 -0.070 0.000 1.181 249 A CA 2.029 54.117 52.037 0.086 0.000 0.623 249 A CB -1.068 17.969 19.000 0.061 0.000 0.818 249 A HN 0.620 nan 8.150 nan 0.000 0.443 250 D N -0.571 119.759 120.400 -0.116 0.000 2.117 250 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 250 D C 1.766 177.910 176.300 -0.260 0.000 0.987 250 D CA 1.552 55.449 54.000 -0.172 0.000 0.829 250 D CB -0.081 40.616 40.800 -0.172 0.000 0.961 250 D HN 0.145 nan 8.370 nan 0.000 0.460 251 V N 0.554 120.223 119.914 -0.409 0.000 2.379 251 V HA -0.139 3.980 4.120 -0.002 0.000 0.245 251 V C 2.456 178.361 176.094 -0.315 0.000 1.044 251 V CA 1.321 63.365 62.300 -0.426 0.000 1.036 251 V CB -0.384 31.076 31.823 -0.605 0.000 0.664 251 V HN 0.198 nan 8.190 nan 0.000 0.453 252 K N -0.032 120.172 120.400 -0.326 0.000 2.097 252 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 252 K C 2.483 178.978 176.600 -0.174 0.000 1.049 252 K CA 1.637 57.764 56.287 -0.267 0.000 0.933 252 K CB -0.499 31.830 32.500 -0.284 0.000 0.717 252 K HN 0.454 nan 8.250 nan 0.000 0.442 253 S N 0.902 116.513 115.700 -0.149 0.000 2.368 253 S HA -0.095 4.375 4.470 -0.002 0.000 0.224 253 S C 1.988 176.521 174.600 -0.113 0.000 1.029 253 S CA 0.866 59.000 58.200 -0.110 0.000 0.988 253 S CB 0.056 63.202 63.200 -0.091 0.000 0.838 253 S HN 0.246 nan 8.310 nan 0.000 0.462 254 R N 0.706 121.125 120.500 -0.135 0.000 2.105 254 R HA -0.038 4.301 4.340 -0.002 0.000 0.239 254 R C 2.607 178.833 176.300 -0.122 0.000 1.135 254 R CA 1.310 57.335 56.100 -0.125 0.000 0.967 254 R CB -0.585 29.629 30.300 -0.144 0.000 0.861 254 R HN 0.501 nan 8.270 nan 0.000 0.442 255 A N 1.325 124.060 122.820 -0.142 0.000 1.877 255 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 255 A C 2.409 179.929 177.584 -0.107 0.000 1.186 255 A CA 1.756 53.713 52.037 -0.134 0.000 0.620 255 A CB -0.815 18.092 19.000 -0.154 0.000 0.822 255 A HN 0.401 nan 8.150 nan 0.000 0.443 256 A N 0.164 122.924 122.820 -0.101 0.000 1.892 256 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 256 A C 1.721 179.263 177.584 -0.069 0.000 1.188 256 A CA 2.069 54.058 52.037 -0.079 0.000 0.631 256 A CB -0.774 18.183 19.000 -0.073 0.000 0.822 256 A HN 0.479 nan 8.150 nan 0.000 0.447 257 D N -0.102 120.255 120.400 -0.071 0.000 2.221 257 D HA -0.102 4.537 4.640 -0.002 0.000 0.204 257 D C 1.465 177.729 176.300 -0.060 0.000 0.982 257 D CA 1.006 54.970 54.000 -0.061 0.000 0.857 257 D CB -0.199 40.564 40.800 -0.062 0.000 0.934 257 D HN 0.493 nan 8.370 nan 0.000 0.475 258 E N -0.539 119.619 120.200 -0.071 0.000 2.489 258 E HA 0.150 4.499 4.350 -0.002 0.000 0.193 258 E C 1.275 177.836 176.600 -0.064 0.000 1.057 258 E CA 0.392 56.750 56.400 -0.070 0.000 0.866 258 E CB 0.595 30.241 29.700 -0.089 0.000 0.916 258 E HN 0.317 nan 8.360 nan 0.000 0.500 259 G N 1.785 110.549 108.800 -0.060 0.000 2.144 259 G HA2 -0.241 3.719 3.960 -0.002 0.000 0.218 259 G HA3 -0.241 3.719 3.960 -0.002 0.000 0.218 259 G C 0.273 175.139 174.900 -0.057 0.000 0.988 259 G CA -0.226 44.843 45.100 -0.053 0.000 0.659 259 G HN 0.100 nan 8.290 nan 0.000 0.522 260 R N 0.212 120.671 120.500 -0.069 0.000 2.598 260 R HA 0.418 4.758 4.340 -0.002 0.000 0.279 260 R C -0.845 175.411 176.300 -0.072 0.000 0.984 260 R CA -0.808 55.249 56.100 -0.073 0.000 0.999 260 R CB 1.032 31.279 30.300 -0.090 0.000 1.114 260 R HN 0.194 nan 8.270 nan 0.000 0.493 261 D N 2.707 123.067 120.400 -0.067 0.000 2.358 261 D HA 0.072 4.711 4.640 -0.002 0.000 0.258 261 D C -1.628 174.623 176.300 -0.083 0.000 1.223 261 D CA -2.071 51.890 54.000 -0.066 0.000 0.886 261 D CB 1.310 42.078 40.800 -0.054 0.000 1.120 261 D HN 0.111 nan 8.370 nan 0.000 0.482 262 P HA -0.175 nan 4.420 nan 0.000 0.217 262 P C 1.254 178.482 177.300 -0.120 0.000 1.148 262 P CA 1.262 64.291 63.100 -0.119 0.000 0.828 262 P CB 0.039 31.673 31.700 -0.110 0.000 0.783 263 S N -0.871 114.778 115.700 -0.084 0.000 2.474 263 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 263 S C 1.884 176.440 174.600 -0.072 0.000 0.997 263 S CA 1.163 59.322 58.200 -0.069 0.000 0.949 263 S CB -1.444 61.730 63.200 -0.043 0.000 0.766 263 S HN 0.269 nan 8.310 nan 0.000 0.517 264 S N 0.436 116.088 115.700 -0.081 0.000 2.607 264 S HA 0.186 4.655 4.470 -0.002 0.000 0.224 264 S C 0.356 174.887 174.600 -0.115 0.000 0.969 264 S CA -0.208 57.942 58.200 -0.084 0.000 0.927 264 S CB -0.439 62.715 63.200 -0.077 0.000 0.772 264 S HN 0.322 nan 8.310 nan 0.000 0.533 265 V N 3.122 122.952 119.914 -0.140 0.000 2.350 265 V HA 0.493 4.612 4.120 -0.002 0.000 0.285 265 V C -0.260 175.723 176.094 -0.185 0.000 1.014 265 V CA -0.847 61.348 62.300 -0.176 0.000 0.831 265 V CB 1.180 32.884 31.823 -0.199 0.000 1.000 265 V HN 0.284 nan 8.190 nan 0.000 0.433 266 R N 5.176 125.582 120.500 -0.157 0.000 2.255 266 R HA 0.599 4.938 4.340 -0.002 0.000 0.326 266 R C -0.802 175.422 176.300 -0.126 0.000 0.986 266 R CA -0.417 55.601 56.100 -0.136 0.000 0.847 266 R CB 1.993 32.293 30.300 0.000 0.000 1.111 266 R HN 0.598 nan 8.270 nan 0.000 0.452 267 I N 3.957 124.399 120.570 -0.213 0.000 2.321 267 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 267 I C -0.504 175.509 176.117 -0.173 0.000 0.998 267 I CA -0.534 60.721 61.300 -0.074 0.000 1.227 267 I CB 0.764 38.728 38.000 -0.059 0.000 1.368 267 I HN 0.339 nan 8.210 nan 0.000 0.466 268 F N 7.353 127.348 119.950 0.076 0.000 2.434 268 F HA 0.399 4.925 4.527 -0.002 0.000 0.367 268 F C -2.277 173.615 175.800 0.153 0.000 1.093 268 F CA -2.294 55.772 58.000 0.109 0.000 1.085 268 F CB 1.097 40.279 39.000 0.304 0.000 1.322 268 F HN 0.218 nan 8.300 nan 0.000 0.452 269 P HA 0.161 nan 4.420 nan 0.000 0.272 269 P C 0.188 177.697 177.300 0.348 0.000 1.223 269 P CA -0.240 63.011 63.100 0.252 0.000 0.784 269 P CB 0.846 32.744 31.700 0.329 0.000 0.923 270 G N 2.268 111.218 108.800 0.249 0.000 2.353 270 G HA2 0.596 4.555 3.960 -0.002 0.000 0.284 270 G HA3 0.596 4.555 3.960 -0.002 0.000 0.284 270 G C -0.374 174.563 174.900 0.061 0.000 1.172 270 G CA -0.548 44.644 45.100 0.154 0.000 0.854 270 G HN 0.574 nan 8.290 nan 0.000 0.485 271 I N -0.966 119.554 120.570 -0.083 0.000 2.828 271 I HA 0.740 4.909 4.170 -0.002 0.000 0.302 271 I C -0.480 175.487 176.117 -0.251 0.000 1.101 271 I CA -1.021 60.094 61.300 -0.308 0.000 1.031 271 I CB 2.742 40.201 38.000 -0.902 0.000 1.231 271 I HN 0.208 nan 8.210 nan 0.000 0.427 272 S N 4.744 120.330 115.700 -0.190 0.000 2.252 272 S HA 0.447 4.916 4.470 -0.002 0.000 0.187 272 S C -2.508 172.028 174.600 -0.107 0.000 1.587 272 S CA -0.968 57.151 58.200 -0.135 0.000 1.215 272 S CB 0.449 63.621 63.200 -0.046 0.000 1.085 272 S HN 0.544 nan 8.310 nan 0.000 0.466 273 P HA 0.385 nan 4.420 nan 0.000 0.278 273 P C -0.764 176.533 177.300 -0.003 0.000 1.238 273 P CA -0.417 62.662 63.100 -0.035 0.000 0.794 273 P CB 0.742 32.433 31.700 -0.014 0.000 0.955 274 I N 2.456 123.042 120.570 0.026 0.000 2.405 274 I HA 0.227 4.396 4.170 -0.002 0.000 0.280 274 I C -0.303 175.833 176.117 0.031 0.000 1.027 274 I CA -0.849 60.467 61.300 0.026 0.000 1.161 274 I CB 1.473 39.503 38.000 0.049 0.000 1.300 274 I HN -0.044 nan 8.210 nan 0.000 0.463 275 V N 5.682 125.615 119.914 0.032 0.000 2.398 275 V HA 0.845 4.964 4.120 -0.002 0.000 0.286 275 V C 0.269 176.369 176.094 0.010 0.000 1.026 275 V CA -0.266 62.045 62.300 0.019 0.000 0.868 275 V CB 1.364 33.199 31.823 0.020 0.000 0.982 275 V HN 0.817 nan 8.190 nan 0.000 0.443 276 A N 2.951 125.774 122.820 0.004 0.000 2.569 276 A HA 0.634 4.953 4.320 -0.002 0.000 0.290 276 A C 0.333 177.915 177.584 -0.004 0.000 1.136 276 A CA -0.462 51.578 52.037 0.006 0.000 0.710 276 A CB 1.299 20.311 19.000 0.020 0.000 1.303 276 A HN 0.620 nan 8.150 nan 0.000 0.413 277 D N 0.403 120.801 120.400 -0.002 0.000 2.219 277 D HA 0.008 4.647 4.640 -0.002 0.000 0.205 277 D C 1.001 177.298 176.300 -0.005 0.000 0.970 277 D CA 2.302 56.298 54.000 -0.007 0.000 0.851 277 D CB 0.024 40.822 40.800 -0.004 0.000 0.943 277 D HN 0.776 nan 8.370 nan 0.000 0.488 278 T N -3.464 111.090 114.554 0.000 0.000 2.901 278 T HA 0.296 4.645 4.350 -0.002 0.000 0.293 278 T C 0.870 175.571 174.700 0.002 0.000 1.084 278 T CA -0.843 61.257 62.100 -0.000 0.000 1.008 278 T CB 2.720 71.590 68.868 0.004 0.000 1.170 278 T HN -0.114 nan 8.240 nan 0.000 0.509 279 E N 0.292 120.491 120.200 -0.003 0.000 2.130 279 E HA -0.250 4.099 4.350 -0.002 0.000 0.196 279 E C 1.362 177.967 176.600 0.009 0.000 0.998 279 E CA 1.781 58.179 56.400 -0.004 0.000 0.806 279 E CB -0.018 29.675 29.700 -0.011 0.000 0.738 279 E HN 0.725 nan 8.360 nan 0.000 0.459 280 E N 0.722 120.930 120.200 0.014 0.000 2.046 280 E HA -0.143 4.206 4.350 -0.002 0.000 0.190 280 E C 1.934 178.556 176.600 0.037 0.000 0.982 280 E CA 1.357 57.771 56.400 0.024 0.000 0.800 280 E CB -0.094 29.618 29.700 0.020 0.000 0.756 280 E HN 0.355 nan 8.360 nan 0.000 0.449 281 E N 0.553 120.772 120.200 0.033 0.000 2.058 281 E HA -0.231 4.119 4.350 -0.002 0.000 0.194 281 E C 2.086 178.721 176.600 0.058 0.000 0.997 281 E CA 1.130 57.556 56.400 0.043 0.000 0.801 281 E CB -0.249 29.470 29.700 0.032 0.000 0.746 281 E HN 0.270 nan 8.360 nan 0.000 0.450 282 A N 1.421 124.269 122.820 0.047 0.000 1.892 282 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 282 A C 2.126 179.769 177.584 0.097 0.000 1.188 282 A CA 2.016 54.087 52.037 0.057 0.000 0.631 282 A CB -0.569 18.447 19.000 0.027 0.000 0.822 282 A HN 0.206 nan 8.150 nan 0.000 0.447 283 E N 0.162 120.412 120.200 0.083 0.000 2.077 283 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 283 E C 1.979 178.688 176.600 0.182 0.000 0.989 283 E CA 1.921 58.396 56.400 0.125 0.000 0.800 283 E CB -0.266 29.479 29.700 0.075 0.000 0.746 283 E HN 0.627 nan 8.360 nan 0.000 0.452 284 K N 0.290 120.767 120.400 0.128 0.000 2.063 284 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 284 K C 1.988 178.680 176.600 0.153 0.000 1.048 284 K CA 1.645 58.005 56.287 0.121 0.000 0.928 284 K CB -0.029 32.521 32.500 0.085 0.000 0.713 284 K HN 0.011 nan 8.250 nan 0.000 0.442 285 K N -0.446 120.054 120.400 0.165 0.000 2.026 285 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 285 K C 2.153 178.913 176.600 0.266 0.000 1.048 285 K CA 1.831 58.236 56.287 0.197 0.000 0.929 285 K CB -0.423 32.163 32.500 0.142 0.000 0.713 285 K HN 0.248 nan 8.250 nan 0.000 0.439 286 Y N 1.969 122.365 120.300 0.160 0.000 2.097 286 Y HA -0.270 4.279 4.550 -0.002 0.000 0.282 286 Y C 2.204 178.266 175.900 0.269 0.000 1.152 286 Y CA 1.474 59.706 58.100 0.220 0.000 1.136 286 Y CB 0.050 38.581 38.460 0.118 0.000 0.975 286 Y HN -0.076 nan 8.280 nan 0.000 0.498 287 R N 0.628 121.189 120.500 0.102 0.000 2.091 287 R HA -0.189 4.151 4.340 -0.002 0.000 0.238 287 R C 2.119 178.402 176.300 -0.029 0.000 1.136 287 R CA 1.870 57.964 56.100 -0.010 0.000 0.959 287 R CB -0.601 29.765 30.300 0.111 0.000 0.856 287 R HN 0.602 nan 8.270 nan 0.000 0.437 288 E N -0.562 119.671 120.200 0.054 0.000 2.118 288 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 288 E C 1.765 178.330 176.600 -0.057 0.000 0.992 288 E CA 1.201 57.622 56.400 0.035 0.000 0.804 288 E CB -0.113 29.676 29.700 0.149 0.000 0.741 288 E HN 0.258 nan 8.360 nan 0.000 0.458 289 F N 0.283 120.168 119.950 -0.109 0.000 2.187 289 F HA -0.006 4.520 4.527 -0.001 0.000 0.295 289 F C 2.372 177.996 175.800 -0.294 0.000 1.091 289 F CA 0.825 58.688 58.000 -0.229 0.000 1.308 289 F CB -0.158 38.641 39.000 -0.335 0.000 1.030 289 F HN -0.026 nan 8.300 nan 0.000 0.487 290 A N -0.281 122.465 122.820 -0.123 0.000 2.019 290 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 290 A C 1.890 179.421 177.584 -0.088 0.000 1.164 290 A CA 1.671 53.645 52.037 -0.105 0.000 0.644 290 A CB -0.682 18.130 19.000 -0.314 0.000 0.805 290 A HN 0.449 nan 8.150 nan 0.000 0.449 291 E N -0.465 119.669 120.200 -0.111 0.000 2.481 291 E HA 0.076 4.425 4.350 -0.002 0.000 0.195 291 E C 1.413 177.930 176.600 -0.140 0.000 1.047 291 E CA -0.008 56.332 56.400 -0.099 0.000 0.867 291 E CB -0.106 29.542 29.700 -0.086 0.000 0.858 291 E HN 0.642 nan 8.360 nan 0.000 0.513 292 L N 0.735 121.841 121.223 -0.195 0.000 2.291 292 L HA 0.032 4.371 4.340 -0.002 0.000 0.214 292 L C 1.324 178.078 176.870 -0.194 0.000 1.120 292 L CA 0.203 54.893 54.840 -0.249 0.000 0.799 292 L CB -0.027 41.817 42.059 -0.358 0.000 0.925 292 L HN 0.184 nan 8.230 nan 0.000 0.446 293 I N 1.461 121.953 120.570 -0.131 0.000 2.556 293 I HA 0.115 4.284 4.170 -0.002 0.000 0.284 293 I C -1.850 174.225 176.117 -0.069 0.000 1.114 293 I CA -1.859 59.391 61.300 -0.085 0.000 1.418 293 I CB 0.978 38.957 38.000 -0.035 0.000 1.394 293 I HN -0.176 nan 8.210 nan 0.000 0.552 294 P HA 0.005 nan 4.420 nan 0.000 0.266 294 P C 1.105 178.390 177.300 -0.025 0.000 1.215 294 P CA -0.160 62.913 63.100 -0.045 0.000 0.763 294 P CB 0.234 31.912 31.700 -0.036 0.000 0.806 295 I N 1.862 122.418 120.570 -0.023 0.000 2.300 295 I HA -0.305 3.865 4.170 -0.002 0.000 0.252 295 I C 1.718 177.834 176.117 -0.001 0.000 1.119 295 I CA 1.714 63.008 61.300 -0.009 0.000 1.384 295 I CB -1.145 36.849 38.000 -0.009 0.000 1.062 295 I HN 0.421 nan 8.210 nan 0.000 0.426 296 E N 2.734 122.931 120.200 -0.004 0.000 2.435 296 E HA -0.346 4.003 4.350 -0.002 0.000 0.242 296 E C 0.980 177.585 176.600 0.008 0.000 1.125 296 E CA 2.535 58.936 56.400 0.001 0.000 1.067 296 E CB -0.603 29.096 29.700 -0.001 0.000 0.903 296 E HN 0.620 nan 8.360 nan 0.000 0.466 297 N N -0.067 118.640 118.700 0.011 0.000 2.410 297 N HA 0.168 4.907 4.740 -0.002 0.000 0.231 297 N C 0.629 176.153 175.510 0.023 0.000 1.172 297 N CA 0.685 53.747 53.050 0.020 0.000 0.849 297 N CB 0.032 38.534 38.487 0.025 0.000 1.116 297 N HN 0.332 nan 8.380 nan 0.000 0.485 298 A N -0.640 122.191 122.820 0.019 0.000 2.024 298 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 298 A C 2.184 179.780 177.584 0.020 0.000 1.164 298 A CA 1.007 53.056 52.037 0.020 0.000 0.643 298 A CB -0.378 18.631 19.000 0.015 0.000 0.806 298 A HN 0.176 nan 8.150 nan 0.000 0.451 299 V N 0.277 120.202 119.914 0.019 0.000 2.380 299 V HA -0.182 3.937 4.120 -0.002 0.000 0.251 299 V C 1.748 177.856 176.094 0.024 0.000 1.063 299 V CA 1.941 64.253 62.300 0.019 0.000 1.055 299 V CB -1.134 30.699 31.823 0.018 0.000 0.657 299 V HN 0.583 nan 8.190 nan 0.000 0.455 342 A N 2.837 125.662 122.820 0.009 0.000 2.341 342 A HA 0.532 4.851 4.320 -0.002 0.000 0.326 342 A C -0.280 177.307 177.584 0.005 0.000 1.402 342 A CA -0.356 51.686 52.037 0.007 0.000 0.957 342 A CB 0.370 19.374 19.000 0.007 0.000 1.151 342 A HN 0.238 nan 8.150 nan 0.000 0.533 343 K N 2.331 122.734 120.400 0.006 0.000 2.675 343 K HA 0.385 4.704 4.320 -0.002 0.000 0.224 343 K C -0.470 176.133 176.600 0.004 0.000 1.003 343 K CA -0.258 56.031 56.287 0.004 0.000 1.034 343 K CB 1.772 34.274 32.500 0.003 0.000 1.218 343 K HN 0.673 nan 8.250 nan 0.000 0.507 344 A N 3.285 126.107 122.820 0.003 0.000 2.915 344 A HA 0.169 4.488 4.320 -0.002 0.000 0.292 344 A C 0.342 177.927 177.584 0.002 0.000 1.632 344 A CA -0.180 51.859 52.037 0.003 0.000 1.337 344 A CB -0.322 18.680 19.000 0.003 0.000 1.111 344 A HN 0.695 nan 8.150 nan 0.000 0.569 345 R N 1.521 122.023 120.500 0.003 0.000 2.700 345 R HA 0.141 4.480 4.340 -0.002 0.000 0.377 345 R C -0.231 176.074 176.300 0.008 0.000 1.130 345 R CA -0.494 55.608 56.100 0.003 0.000 1.055 345 R CB 0.074 30.374 30.300 -0.001 0.000 1.387 345 R HN 0.706 nan 8.270 nan 0.000 0.580 346 N N 0.735 119.440 118.700 0.008 0.000 2.708 346 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 346 N C -0.617 174.901 175.510 0.015 0.000 1.097 346 N CA 0.950 54.006 53.050 0.010 0.000 0.710 346 N CB -1.292 37.200 38.487 0.009 0.000 1.032 346 N HN 0.372 nan 8.380 nan 0.000 0.551 347 L N 0.745 121.979 121.223 0.017 0.000 2.380 347 L HA 0.200 4.539 4.340 -0.002 0.000 0.273 347 L C 1.539 178.422 176.870 0.022 0.000 1.138 347 L CA -0.278 54.576 54.840 0.023 0.000 0.832 347 L CB 0.697 42.773 42.059 0.027 0.000 1.124 347 L HN 0.183 nan 8.230 nan 0.000 0.454 348 T N -0.428 114.141 114.554 0.024 0.000 2.816 348 T HA 0.139 4.489 4.350 -0.002 0.000 0.282 348 T C 0.966 175.680 174.700 0.023 0.000 0.993 348 T CA -0.778 61.334 62.100 0.021 0.000 0.994 348 T CB 1.231 70.111 68.868 0.019 0.000 1.025 348 T HN 0.473 nan 8.240 nan 0.000 0.529 349 L N 0.424 121.658 121.223 0.019 0.000 2.079 349 L HA 0.011 4.350 4.340 -0.002 0.000 0.210 349 L C 2.883 179.767 176.870 0.023 0.000 1.081 349 L CA 1.758 56.610 54.840 0.020 0.000 0.752 349 L CB -0.865 41.203 42.059 0.016 0.000 0.896 349 L HN 0.834 nan 8.230 nan 0.000 0.433 350 R N -0.296 120.217 120.500 0.021 0.000 2.082 350 R HA -0.221 4.118 4.340 -0.002 0.000 0.234 350 R C 2.194 178.513 176.300 0.032 0.000 1.136 350 R CA 2.223 58.336 56.100 0.021 0.000 0.935 350 R CB -0.341 29.968 30.300 0.014 0.000 0.842 350 R HN 0.526 nan 8.270 nan 0.000 0.430 351 E N -0.396 119.827 120.200 0.038 0.000 2.085 351 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 351 E C 1.995 178.635 176.600 0.065 0.000 0.994 351 E CA 1.650 58.084 56.400 0.057 0.000 0.801 351 E CB -0.010 29.724 29.700 0.057 0.000 0.743 351 E HN 0.186 nan 8.360 nan 0.000 0.453 352 V N 1.253 121.197 119.914 0.050 0.000 2.343 352 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 352 V C 2.310 178.436 176.094 0.054 0.000 1.051 352 V CA 1.832 64.162 62.300 0.049 0.000 1.036 352 V CB -0.762 31.082 31.823 0.035 0.000 0.654 352 V HN 0.342 nan 8.190 nan 0.000 0.451 353 A N -0.648 122.200 122.820 0.047 0.000 1.877 353 A HA -0.303 4.016 4.320 -0.002 0.000 0.216 353 A C 2.184 179.805 177.584 0.063 0.000 1.186 353 A CA 2.073 54.139 52.037 0.047 0.000 0.620 353 A CB -0.535 18.486 19.000 0.034 0.000 0.822 353 A HN 0.625 nan 8.150 nan 0.000 0.443 354 Q N -0.649 119.191 119.800 0.066 0.000 2.124 354 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 354 Q C 1.957 178.039 176.000 0.138 0.000 0.977 354 Q CA 1.572 57.425 55.803 0.083 0.000 0.850 354 Q CB -0.161 28.614 28.738 0.061 0.000 0.901 354 Q HN 0.748 nan 8.270 nan 0.000 0.429 355 E N -0.032 120.255 120.200 0.144 0.000 2.152 355 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 355 E C 1.820 178.495 176.600 0.125 0.000 0.983 355 E CA 0.631 57.138 56.400 0.177 0.000 0.818 355 E CB 0.024 29.809 29.700 0.141 0.000 0.758 355 E HN 0.226 nan 8.360 nan 0.000 0.467 356 M N 0.780 120.438 119.600 0.097 0.000 2.175 356 M HA -0.044 4.435 4.480 -0.002 0.000 0.264 356 M C 2.044 178.406 176.300 0.103 0.000 1.063 356 M CA 1.262 56.610 55.300 0.080 0.000 1.119 356 M CB -0.151 32.486 32.600 0.062 0.000 1.377 356 M HN 0.059 nan 8.290 nan 0.000 0.415 357 A N -1.400 121.494 122.820 0.124 0.000 1.969 357 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 357 A C 0.718 178.454 177.584 0.253 0.000 1.169 357 A CA 0.915 53.040 52.037 0.147 0.000 0.635 357 A CB -0.353 18.716 19.000 0.116 0.000 0.810 357 A HN 0.491 nan 8.150 nan 0.000 0.445 358 F N 0.237 120.234 119.950 0.080 0.000 2.931 358 F HA 0.461 4.987 4.527 -0.001 0.000 0.375 358 F C -3.041 172.893 175.800 0.222 0.000 1.243 358 F CA -3.452 54.615 58.000 0.111 0.000 1.206 358 F CB 1.134 40.169 39.000 0.058 0.000 1.643 358 F HN -0.132 nan 8.300 nan 0.000 0.593 359 P HA 0.026 nan 4.420 nan 0.000 0.266 359 P C -0.562 176.548 177.300 -0.317 0.000 1.193 359 P CA 0.045 63.066 63.100 -0.131 0.000 0.770 359 P CB 0.553 32.198 31.700 -0.091 0.000 0.836 360 R N 2.068 122.366 120.500 -0.336 0.000 2.267 360 R HA 0.199 4.538 4.340 -0.002 0.000 0.319 360 R C 0.220 176.307 176.300 -0.356 0.000 1.067 360 R CA -0.189 55.523 56.100 -0.647 0.000 0.936 360 R CB 0.190 29.935 30.300 -0.925 0.000 1.006 360 R HN 0.435 nan 8.270 nan 0.000 0.452 361 T N 2.923 117.312 114.554 -0.275 0.000 2.903 361 T HA -0.038 4.311 4.350 -0.002 0.000 0.314 361 T C 1.443 176.063 174.700 -0.133 0.000 1.078 361 T CA -0.395 61.634 62.100 -0.118 0.000 1.114 361 T CB 0.545 69.395 68.868 -0.029 0.000 0.987 361 T HN 0.595 nan 8.240 nan 0.000 0.548 362 L N 4.018 125.176 121.223 -0.108 0.000 2.141 362 L HA 0.255 4.594 4.340 -0.002 0.000 0.209 362 L C 0.950 177.576 176.870 -0.408 0.000 1.094 362 L CA 1.599 56.265 54.840 -0.290 0.000 0.763 362 L CB -0.474 41.328 42.059 -0.427 0.000 0.908 362 L HN 0.710 nan 8.230 nan 0.000 0.437 363 F N 0.650 120.485 119.950 -0.192 0.000 2.733 363 F HA 0.275 4.801 4.527 -0.002 0.000 0.344 363 F C 0.377 176.094 175.800 -0.137 0.000 1.179 363 F CA -0.026 57.856 58.000 -0.195 0.000 1.316 363 F CB -0.415 38.421 39.000 -0.272 0.000 1.577 363 F HN -0.079 nan 8.300 nan 0.000 0.591 364 I N 0.422 120.963 120.570 -0.048 0.000 2.545 364 I HA 0.845 5.014 4.170 -0.002 0.000 0.292 364 I C 0.212 176.300 176.117 -0.049 0.000 1.040 364 I CA 0.085 61.360 61.300 -0.043 0.000 1.068 364 I CB 1.290 39.234 38.000 -0.093 0.000 1.251 364 I HN 0.445 nan 8.210 nan 0.000 0.424 365 G N 4.039 112.826 108.800 -0.022 0.000 2.225 365 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.203 365 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.203 365 G C -0.380 174.509 174.900 -0.019 0.000 1.335 365 G CA -0.227 44.858 45.100 -0.024 0.000 1.183 365 G HN 0.824 nan 8.290 nan 0.000 0.488 366 T N 0.318 114.856 114.554 -0.026 0.000 2.860 366 T HA 0.527 4.876 4.350 -0.002 0.000 0.299 366 T C -1.095 173.579 174.700 -0.042 0.000 1.045 366 T CA -0.185 61.898 62.100 -0.029 0.000 1.071 366 T CB 1.651 70.503 68.868 -0.028 0.000 0.985 366 T HN 0.288 nan 8.240 nan 0.000 0.537 367 P HA -0.089 nan 4.420 nan 0.000 0.216 367 P C 1.268 178.517 177.300 -0.084 0.000 1.153 367 P CA 1.095 64.140 63.100 -0.092 0.000 0.858 367 P CB 0.050 31.689 31.700 -0.101 0.000 0.789 368 E N -0.659 119.507 120.200 -0.057 0.000 2.077 368 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 368 E C 2.212 178.792 176.600 -0.033 0.000 0.989 368 E CA 1.045 57.420 56.400 -0.041 0.000 0.800 368 E CB -0.658 29.025 29.700 -0.029 0.000 0.746 368 E HN 0.174 nan 8.360 nan 0.000 0.452 369 R N 0.482 120.960 120.500 -0.035 0.000 2.070 369 R HA -0.126 4.213 4.340 -0.002 0.000 0.233 369 R C 2.089 178.367 176.300 -0.036 0.000 1.137 369 R CA 1.552 57.630 56.100 -0.038 0.000 0.945 369 R CB -0.373 29.898 30.300 -0.048 0.000 0.845 369 R HN 0.096 nan 8.270 nan 0.000 0.430 370 V N 1.335 121.231 119.914 -0.030 0.000 2.343 370 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 370 V C 2.559 178.666 176.094 0.021 0.000 1.051 370 V CA 1.953 64.263 62.300 0.017 0.000 1.036 370 V CB -0.833 31.008 31.823 0.029 0.000 0.654 370 V HN 0.588 nan 8.190 nan 0.000 0.451 371 A N -0.664 122.130 122.820 -0.042 0.000 1.902 371 A HA -0.244 4.076 4.320 -0.002 0.000 0.217 371 A C 2.567 180.176 177.584 0.042 0.000 1.181 371 A CA 2.283 54.300 52.037 -0.033 0.000 0.623 371 A CB -0.773 18.182 19.000 -0.075 0.000 0.818 371 A HN 0.494 nan 8.150 nan 0.000 0.443 372 S N -0.553 115.166 115.700 0.033 0.000 2.368 372 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 372 S C 1.954 176.618 174.600 0.107 0.000 1.029 372 S CA 1.344 59.581 58.200 0.061 0.000 0.988 372 S CB -0.497 62.721 63.200 0.031 0.000 0.838 372 S HN 0.484 nan 8.310 nan 0.000 0.462 373 L N 0.891 122.157 121.223 0.072 0.000 2.012 373 L HA -0.100 4.240 4.340 -0.002 0.000 0.210 373 L C 2.429 179.463 176.870 0.272 0.000 1.073 373 L CA 1.400 56.291 54.840 0.086 0.000 0.748 373 L CB -0.544 41.371 42.059 -0.240 0.000 0.891 373 L HN 0.366 nan 8.230 nan 0.000 0.431 374 I N -0.298 120.422 120.570 0.249 0.000 2.179 374 I HA -0.322 3.847 4.170 -0.002 0.000 0.242 374 I C 2.667 179.053 176.117 0.448 0.000 1.088 374 I CA 1.530 63.011 61.300 0.302 0.000 1.357 374 I CB -0.306 37.809 38.000 0.192 0.000 1.051 374 I HN 0.367 nan 8.210 nan 0.000 0.409 375 E N 0.555 120.941 120.200 0.311 0.000 2.085 375 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 375 E C 2.037 178.856 176.600 0.365 0.000 0.994 375 E CA 1.988 58.575 56.400 0.312 0.000 0.801 375 E CB 0.048 29.866 29.700 0.197 0.000 0.743 375 E HN 0.405 nan 8.360 nan 0.000 0.453 376 T N -0.036 114.723 114.554 0.342 0.000 2.708 376 T HA -0.168 4.181 4.350 -0.002 0.000 0.266 376 T C 1.084 176.011 174.700 0.379 0.000 1.037 376 T CA 1.478 63.762 62.100 0.308 0.000 1.146 376 T CB -0.424 68.615 68.868 0.284 0.000 0.865 376 T HN 0.367 nan 8.240 nan 0.000 0.435 377 W N 0.674 122.136 121.300 0.271 0.000 2.358 377 W HA 0.065 4.724 4.660 -0.001 0.000 0.303 377 W C 2.018 178.670 176.519 0.222 0.000 1.208 377 W CA -0.175 57.354 57.345 0.307 0.000 1.274 377 W CB -1.150 28.672 29.460 0.602 0.000 1.138 377 W HN 0.177 nan 8.180 nan 0.000 0.515 378 F N 1.929 122.081 119.950 0.338 0.000 2.046 378 F HA -0.275 4.251 4.527 -0.001 0.000 0.297 378 F C 2.115 177.920 175.800 0.007 0.000 1.123 378 F CA 2.036 60.106 58.000 0.117 0.000 1.199 378 F CB -0.926 38.159 39.000 0.142 0.000 0.972 378 F HN -0.227 nan 8.300 nan 0.000 0.474 379 N N 0.504 119.245 118.700 0.068 0.000 2.289 379 N HA -0.107 4.632 4.740 -0.002 0.000 0.184 379 N C 1.667 177.090 175.510 -0.145 0.000 1.016 379 N CA 1.206 54.202 53.050 -0.089 0.000 0.872 379 N CB -0.668 37.839 38.487 0.032 0.000 0.973 379 N HN 0.383 nan 8.380 nan 0.000 0.433 380 A N 0.599 123.353 122.820 -0.110 0.000 2.235 380 A HA 0.015 4.334 4.320 -0.002 0.000 0.208 380 A C 0.270 177.674 177.584 -0.299 0.000 1.172 380 A CA 0.033 51.965 52.037 -0.174 0.000 0.786 380 A CB -0.374 18.526 19.000 -0.167 0.000 0.804 380 A HN 0.331 nan 8.150 nan 0.000 0.479 381 E N -2.313 117.634 120.200 -0.421 0.000 2.252 381 E HA -0.270 4.079 4.350 -0.002 0.000 0.218 381 E C 0.722 176.735 176.600 -0.979 0.000 1.253 381 E CA 0.215 56.135 56.400 -0.799 0.000 0.705 381 E CB -1.610 27.679 29.700 -0.685 0.000 1.172 381 E HN 0.748 nan 8.360 nan 0.000 0.369 382 A N -0.217 122.284 122.820 -0.531 0.000 2.252 382 A HA 0.593 4.912 4.320 -0.002 0.000 0.213 382 A C 0.720 178.278 177.584 -0.043 0.000 1.188 382 A CA 0.892 52.770 52.037 -0.264 0.000 0.863 382 A CB 0.745 19.635 19.000 -0.184 0.000 0.893 382 A HN 0.559 nan 8.150 nan 0.000 0.495 383 A N -0.710 122.021 122.820 -0.148 0.000 2.566 383 A HA 0.560 4.879 4.320 -0.002 0.000 0.297 383 A C -0.877 176.704 177.584 -0.006 0.000 1.059 383 A CA -0.355 51.629 52.037 -0.089 0.000 0.691 383 A CB 0.702 19.397 19.000 -0.508 0.000 1.282 383 A HN -0.026 nan 8.150 nan 0.000 0.401 384 D N 0.582 120.941 120.400 -0.067 0.000 2.367 384 D HA 0.374 5.013 4.640 -0.002 0.000 0.207 384 D C 0.862 176.969 176.300 -0.323 0.000 1.034 384 D CA 1.758 55.714 54.000 -0.074 0.000 0.861 384 D CB 1.051 41.740 40.800 -0.184 0.000 0.943 384 D HN 1.039 nan 8.370 nan 0.000 0.515 385 G N -0.506 107.899 108.800 -0.658 0.000 2.342 385 G HA2 0.422 4.381 3.960 -0.002 0.000 0.297 385 G HA3 0.422 4.381 3.960 -0.002 0.000 0.297 385 G C -1.922 172.661 174.900 -0.529 0.000 1.313 385 G CA -0.925 43.795 45.100 -0.634 0.000 0.830 385 G HN -0.021 nan 8.290 nan 0.000 0.506 386 F N -0.212 119.870 119.950 0.220 0.000 2.565 386 F HA 0.597 5.123 4.527 -0.001 0.000 0.313 386 F C -0.063 175.971 175.800 0.391 0.000 1.091 386 F CA -1.018 57.178 58.000 0.327 0.000 0.915 386 F CB 2.250 41.355 39.000 0.174 0.000 1.208 386 F HN 0.148 nan 8.300 nan 0.000 0.453 387 I N 3.993 124.845 120.570 0.471 0.000 2.312 387 I HA 0.249 4.418 4.170 -0.002 0.000 0.291 387 I C -0.230 175.937 176.117 0.083 0.000 1.031 387 I CA -0.662 60.769 61.300 0.217 0.000 1.293 387 I CB 0.668 38.763 38.000 0.159 0.000 1.403 387 I HN 0.159 nan 8.210 nan 0.000 0.484 388 V N 6.218 126.120 119.914 -0.020 0.000 2.383 388 V HA 0.566 4.685 4.120 -0.002 0.000 0.275 388 V C 0.884 176.901 176.094 -0.128 0.000 1.036 388 V CA -0.541 61.645 62.300 -0.189 0.000 0.889 388 V CB 1.245 32.818 31.823 -0.417 0.000 0.985 388 V HN 0.917 nan 8.190 nan 0.000 0.459 389 G N 2.794 111.510 108.800 -0.140 0.000 2.425 389 G HA2 0.529 4.488 3.960 -0.002 0.000 0.302 389 G HA3 0.529 4.488 3.960 -0.002 0.000 0.302 389 G C 0.176 174.998 174.900 -0.131 0.000 1.159 389 G CA 0.105 45.142 45.100 -0.106 0.000 0.865 389 G HN 0.994 nan 8.290 nan 0.000 0.515 390 S N -0.157 115.482 115.700 -0.101 0.000 2.801 390 S HA 0.141 4.610 4.470 -0.002 0.000 0.236 390 S C 0.043 174.594 174.600 -0.081 0.000 0.852 390 S CA -0.427 57.706 58.200 -0.111 0.000 1.089 390 S CB 0.620 63.738 63.200 -0.136 0.000 1.376 390 S HN 0.373 nan 8.310 nan 0.000 0.470 391 D N 2.229 122.582 120.400 -0.078 0.000 2.123 391 D HA 0.023 4.662 4.640 -0.002 0.000 0.196 391 D C 0.774 176.963 176.300 -0.185 0.000 0.992 391 D CA 0.851 54.803 54.000 -0.080 0.000 0.833 391 D CB -0.183 40.570 40.800 -0.079 0.000 0.954 391 D HN 0.582 nan 8.370 nan 0.000 0.455 392 I N 2.794 123.142 120.570 -0.370 0.000 2.587 392 I HA 0.020 4.189 4.170 -0.002 0.000 0.284 392 I C -2.102 173.882 176.117 -0.221 0.000 1.134 392 I CA -1.554 59.395 61.300 -0.586 0.000 1.410 392 I CB 0.381 37.956 38.000 -0.708 0.000 1.392 392 I HN -0.269 nan 8.210 nan 0.000 0.545 393 P HA 0.033 nan 4.420 nan 0.000 0.265 393 P C 0.844 178.141 177.300 -0.004 0.000 1.193 393 P CA 0.613 63.723 63.100 0.017 0.000 0.765 393 P CB 0.691 32.452 31.700 0.102 0.000 0.823 394 G N 1.942 110.737 108.800 -0.007 0.000 2.241 394 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.244 394 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.244 394 G C 1.321 176.204 174.900 -0.028 0.000 0.998 394 G CA 0.578 45.671 45.100 -0.012 0.000 0.621 394 G HN 0.465 nan 8.290 nan 0.000 0.519 395 T N 0.689 115.214 114.554 -0.049 0.000 2.708 395 T HA 0.037 4.386 4.350 -0.002 0.000 0.266 395 T C 2.298 176.978 174.700 -0.033 0.000 1.037 395 T CA 1.411 63.482 62.100 -0.047 0.000 1.146 395 T CB -0.173 68.642 68.868 -0.088 0.000 0.865 395 T HN 0.307 nan 8.240 nan 0.000 0.435 396 L N 0.797 121.971 121.223 -0.082 0.000 2.046 396 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 396 L C 2.038 178.872 176.870 -0.060 0.000 1.077 396 L CA 1.979 56.752 54.840 -0.111 0.000 0.747 396 L CB -0.574 41.365 42.059 -0.201 0.000 0.896 396 L HN 0.309 nan 8.230 nan 0.000 0.432 397 D N 0.313 120.672 120.400 -0.068 0.000 2.097 397 D HA -0.179 4.460 4.640 -0.002 0.000 0.195 397 D C 2.204 178.490 176.300 -0.023 0.000 0.989 397 D CA 1.379 55.345 54.000 -0.056 0.000 0.827 397 D CB -0.172 40.597 40.800 -0.052 0.000 0.966 397 D HN 0.401 nan 8.370 nan 0.000 0.456 398 A N 0.045 122.862 122.820 -0.005 0.000 1.902 398 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 398 A C 2.040 179.623 177.584 -0.003 0.000 1.181 398 A CA 0.974 53.008 52.037 -0.005 0.000 0.623 398 A CB -1.037 17.966 19.000 0.004 0.000 0.818 398 A HN 0.265 nan 8.150 nan 0.000 0.443 399 F N 0.448 120.327 119.950 -0.118 0.000 2.075 399 F HA -0.155 4.371 4.527 -0.002 0.000 0.297 399 F C 2.318 178.031 175.800 -0.145 0.000 1.113 399 F CA 2.051 59.962 58.000 -0.148 0.000 1.218 399 F CB -0.196 38.704 39.000 -0.167 0.000 0.984 399 F HN 0.036 nan 8.300 nan 0.000 0.472 400 V N 0.313 120.281 119.914 0.089 0.000 2.343 400 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 400 V C 2.154 178.206 176.094 -0.069 0.000 1.051 400 V CA 2.362 64.665 62.300 0.004 0.000 1.036 400 V CB -0.634 31.163 31.823 -0.043 0.000 0.654 400 V HN 0.360 nan 8.190 nan 0.000 0.451 401 E N -0.511 119.650 120.200 -0.066 0.000 2.152 401 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 401 E C 2.086 178.632 176.600 -0.090 0.000 0.983 401 E CA 0.977 57.339 56.400 -0.063 0.000 0.818 401 E CB 0.047 29.721 29.700 -0.044 0.000 0.758 401 E HN 0.573 nan 8.360 nan 0.000 0.467 402 K N -0.583 119.736 120.400 -0.135 0.000 2.403 402 K HA 0.106 4.425 4.320 -0.002 0.000 0.199 402 K C 1.884 178.350 176.600 -0.223 0.000 1.199 402 K CA 0.120 56.321 56.287 -0.144 0.000 0.924 402 K CB 0.745 33.178 32.500 -0.111 0.000 1.137 402 K HN -0.122 nan 8.250 nan 0.000 0.510 403 V N 1.840 121.517 119.914 -0.396 0.000 2.446 403 V HA -0.141 3.978 4.120 -0.002 0.000 0.244 403 V C 2.080 177.882 176.094 -0.486 0.000 1.039 403 V CA 1.053 63.026 62.300 -0.545 0.000 1.045 403 V CB -0.213 30.973 31.823 -1.061 0.000 0.681 403 V HN 0.210 nan 8.190 nan 0.000 0.459 404 I N 0.602 120.869 120.570 -0.506 0.000 2.163 404 I HA -0.141 4.028 4.170 -0.002 0.000 0.243 404 I C 0.059 176.086 176.117 -0.150 0.000 1.085 404 I CA 1.953 63.035 61.300 -0.363 0.000 1.347 404 I CB -2.569 35.296 38.000 -0.226 0.000 1.044 404 I HN 0.330 nan 8.210 nan 0.000 0.408 405 P HA -0.110 nan 4.420 nan 0.000 0.218 405 P C 2.147 179.431 177.300 -0.026 0.000 1.148 405 P CA 1.352 64.433 63.100 -0.031 0.000 0.822 405 P CB 0.024 31.702 31.700 -0.038 0.000 0.784 406 I N -1.357 119.172 120.570 -0.068 0.000 2.179 406 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 406 I C 2.225 178.337 176.117 -0.010 0.000 1.088 406 I CA 1.366 62.640 61.300 -0.044 0.000 1.357 406 I CB -0.661 37.297 38.000 -0.072 0.000 1.051 406 I HN -0.115 nan 8.210 nan 0.000 0.409 407 L N -0.094 121.114 121.223 -0.026 0.000 2.093 407 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 407 L C 2.618 179.570 176.870 0.137 0.000 1.085 407 L CA 1.258 56.124 54.840 0.044 0.000 0.755 407 L CB -0.675 41.394 42.059 0.017 0.000 0.904 407 L HN 0.318 nan 8.230 nan 0.000 0.435 408 Q N 0.216 120.104 119.800 0.147 0.000 1.993 408 Q HA -0.245 4.094 4.340 -0.002 0.000 0.202 408 Q C 2.137 178.209 176.000 0.120 0.000 0.984 408 Q CA 1.741 57.650 55.803 0.177 0.000 0.837 408 Q CB -0.176 28.653 28.738 0.152 0.000 0.902 408 Q HN 0.497 nan 8.270 nan 0.000 0.423 409 E N 0.415 120.660 120.200 0.075 0.000 2.147 409 E HA -0.220 4.129 4.350 -0.002 0.000 0.199 409 E C 1.786 178.423 176.600 0.062 0.000 1.005 409 E CA 1.025 57.459 56.400 0.056 0.000 0.810 409 E CB -0.065 29.655 29.700 0.033 0.000 0.736 409 E HN 0.233 nan 8.360 nan 0.000 0.460 410 R N -0.796 119.745 120.500 0.068 0.000 2.310 410 R HA 0.068 4.407 4.340 -0.002 0.000 0.202 410 R C 1.089 177.438 176.300 0.081 0.000 0.933 410 R CA 0.482 56.622 56.100 0.066 0.000 1.054 410 R CB 0.525 30.862 30.300 0.060 0.000 0.985 410 R HN 0.247 nan 8.270 nan 0.000 0.489 411 G N 0.788 109.659 108.800 0.117 0.000 2.143 411 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.248 411 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.248 411 G C 0.427 175.410 174.900 0.137 0.000 0.991 411 G CA -0.231 44.955 45.100 0.143 0.000 0.689 411 G HN 0.151 nan 8.290 nan 0.000 0.522 412 L N -1.291 120.034 121.223 0.171 0.000 2.585 412 L HA 0.494 4.833 4.340 -0.002 0.000 0.226 412 L C 0.497 177.582 176.870 0.359 0.000 1.113 412 L CA -0.081 54.837 54.840 0.131 0.000 0.876 412 L CB -0.661 41.425 42.059 0.045 0.000 1.072 412 L HN 0.419 nan 8.230 nan 0.000 0.468 413 Y N -0.293 120.192 120.300 0.309 0.000 2.470 413 Y HA 0.488 5.037 4.550 -0.002 0.000 0.341 413 Y C 0.339 176.271 175.900 0.053 0.000 1.021 413 Y CA -1.476 56.749 58.100 0.209 0.000 1.025 413 Y CB 1.341 39.866 38.460 0.107 0.000 1.266 413 Y HN -0.070 nan 8.280 nan 0.000 0.448 414 R N 2.838 122.903 120.500 -0.725 0.000 2.738 414 R HA 0.084 4.423 4.340 -0.002 0.000 0.268 414 R C 0.618 176.704 176.300 -0.357 0.000 1.062 414 R CA -0.284 55.370 56.100 -0.742 0.000 1.158 414 R CB 0.519 30.273 30.300 -0.911 0.000 1.046 414 R HN 0.719 nan 8.270 nan 0.000 0.493 415 Q N 0.436 120.100 119.800 -0.226 0.000 2.331 415 Q HA 0.052 4.391 4.340 -0.002 0.000 0.203 415 Q C -0.123 175.810 176.000 -0.112 0.000 0.944 415 Q CA 1.029 56.774 55.803 -0.097 0.000 0.892 415 Q CB 0.237 28.948 28.738 -0.045 0.000 0.983 415 Q HN 0.496 nan 8.270 nan 0.000 0.482 416 D N -2.002 118.288 120.400 -0.183 0.000 2.665 416 D HA 0.173 4.812 4.640 -0.002 0.000 0.287 416 D C -1.308 174.871 176.300 -0.203 0.000 1.266 416 D CA -0.761 53.153 54.000 -0.143 0.000 0.830 416 D CB 0.653 41.434 40.800 -0.031 0.000 1.356 416 D HN -0.177 nan 8.370 nan 0.000 0.437 417 Y N 1.362 121.623 120.300 -0.064 0.000 2.712 417 Y HA 0.022 4.571 4.550 -0.002 0.000 0.333 417 Y C 2.030 177.886 175.900 -0.073 0.000 1.225 417 Y CA 0.562 58.627 58.100 -0.059 0.000 1.499 417 Y CB 0.782 39.237 38.460 -0.008 0.000 1.288 417 Y HN 0.330 nan 8.280 nan 0.000 0.575 418 R N 1.664 122.215 120.500 0.085 0.000 2.092 418 R HA 0.079 4.418 4.340 -0.002 0.000 0.231 418 R C 0.603 176.939 176.300 0.061 0.000 1.119 418 R CA 1.221 57.340 56.100 0.031 0.000 0.970 418 R CB -0.021 30.283 30.300 0.006 0.000 0.864 418 R HN 0.914 nan 8.270 nan 0.000 0.440 419 G N -3.099 105.758 108.800 0.095 0.000 2.619 419 G HA2 0.353 4.312 3.960 -0.002 0.000 0.305 419 G HA3 0.353 4.312 3.960 -0.002 0.000 0.305 419 G C -0.198 174.705 174.900 0.004 0.000 1.330 419 G CA -0.328 44.798 45.100 0.043 0.000 0.789 419 G HN 0.091 nan 8.290 nan 0.000 0.487 420 G N -0.899 107.882 108.800 -0.031 0.000 3.088 420 G HA2 0.410 4.369 3.960 -0.002 0.000 0.217 420 G HA3 0.410 4.369 3.960 -0.002 0.000 0.217 420 G C 0.765 175.630 174.900 -0.059 0.000 1.159 420 G CA 1.329 46.382 45.100 -0.078 0.000 0.760 420 G HN 1.109 nan 8.290 nan 0.000 0.550 421 T N -2.571 111.970 114.554 -0.023 0.000 2.945 421 T HA 0.494 4.843 4.350 -0.002 0.000 0.286 421 T C 1.252 175.973 174.700 0.036 0.000 1.025 421 T CA -0.796 61.299 62.100 -0.009 0.000 1.039 421 T CB 2.012 70.868 68.868 -0.021 0.000 1.068 421 T HN -0.137 nan 8.240 nan 0.000 0.497 422 L N 0.548 121.801 121.223 0.051 0.000 2.027 422 L HA -0.009 4.330 4.340 -0.002 0.000 0.206 422 L C 3.114 180.042 176.870 0.097 0.000 1.074 422 L CA 1.185 56.089 54.840 0.108 0.000 0.745 422 L CB -0.317 41.810 42.059 0.114 0.000 0.898 422 L HN 0.782 nan 8.230 nan 0.000 0.433 423 R N -0.127 120.401 120.500 0.047 0.000 2.096 423 R HA -0.241 4.099 4.340 -0.002 0.000 0.240 423 R C 2.084 178.411 176.300 0.044 0.000 1.139 423 R CA 2.072 58.190 56.100 0.029 0.000 0.952 423 R CB -0.312 29.987 30.300 -0.002 0.000 0.854 423 R HN 0.498 nan 8.270 nan 0.000 0.436 424 E N 0.027 120.252 120.200 0.042 0.000 2.051 424 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 424 E C 1.752 178.399 176.600 0.078 0.000 0.991 424 E CA 0.964 57.392 56.400 0.047 0.000 0.799 424 E CB -0.055 29.666 29.700 0.035 0.000 0.748 424 E HN 0.330 nan 8.360 nan 0.000 0.449 425 N N 0.507 119.277 118.700 0.116 0.000 2.331 425 N HA -0.082 4.657 4.740 -0.002 0.000 0.180 425 N C 1.676 177.289 175.510 0.172 0.000 1.019 425 N CA 0.728 53.876 53.050 0.163 0.000 0.881 425 N CB 0.053 38.696 38.487 0.260 0.000 0.972 425 N HN 0.184 nan 8.380 nan 0.000 0.435 426 L N -0.357 120.968 121.223 0.170 0.000 2.554 426 L HA 0.145 4.484 4.340 -0.002 0.000 0.226 426 L C 1.015 177.956 176.870 0.119 0.000 1.137 426 L CA 0.190 55.139 54.840 0.182 0.000 0.863 426 L CB -0.245 41.908 42.059 0.157 0.000 0.985 426 L HN 0.157 nan 8.230 nan 0.000 0.451 427 G N 0.852 109.705 108.800 0.088 0.000 2.182 427 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.248 427 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.248 427 G C -0.020 174.901 174.900 0.035 0.000 1.042 427 G CA -0.103 45.036 45.100 0.064 0.000 0.775 427 G HN 0.218 nan 8.290 nan 0.000 0.501 428 L N -0.150 121.087 121.223 0.024 0.000 2.352 428 L HA 0.771 5.110 4.340 -0.002 0.000 0.269 428 L C 1.252 178.119 176.870 -0.006 0.000 1.034 428 L CA -0.619 54.220 54.840 -0.002 0.000 0.806 428 L CB 1.468 43.516 42.059 -0.020 0.000 1.244 428 L HN 0.201 nan 8.230 nan 0.000 0.447 429 G N 0.890 109.680 108.800 -0.016 0.000 2.476 429 G HA2 0.575 4.534 3.960 -0.002 0.000 0.286 429 G HA3 0.575 4.534 3.960 -0.002 0.000 0.286 429 G C -0.459 174.425 174.900 -0.026 0.000 1.177 429 G CA -0.679 44.409 45.100 -0.020 0.000 0.870 429 G HN 0.445 nan 8.290 nan 0.000 0.528 430 I N 2.544 123.094 120.570 -0.033 0.000 2.352 430 I HA 0.182 4.351 4.170 -0.002 0.000 0.290 430 I C -0.908 175.186 176.117 -0.037 0.000 1.036 430 I CA -1.480 59.795 61.300 -0.041 0.000 1.336 430 I CB 1.834 39.799 38.000 -0.059 0.000 1.407 430 I HN 0.435 nan 8.210 nan 0.000 0.497 431 P HA -0.068 nan 4.420 nan 0.000 0.211 431 P C -0.114 177.182 177.300 -0.007 0.000 1.191 431 P CA 0.556 63.652 63.100 -0.007 0.000 0.909 431 P CB 0.087 31.797 31.700 0.016 0.000 0.770 432 Q N 0.000 119.808 119.800 0.013 0.000 2.315 432 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 432 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 432 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 432 Q HN 0.000 nan 8.270 nan 0.000 0.481