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 3gon_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAVKTCGKL YWAGEYAILE PGQLALIKDI PIYMRAEIAF SDSYRIYSDM DATA SEQUENCE FDFAVDLRPN PDYSLIQETI ALMGDFLAVR GQNLRPFSLA IYGKMEREGK DATA SEQUENCE KFGLGSSGSV VVLVVKALLA LYNLSVDQNL LFKLTSAVLL KRGDNGSMGD DATA SEQUENCE LACIAAEDLV LYQSFDRQKV AAWLEEENLA TVLERDWGFS ISQVKPTLEC DATA SEQUENCE DFLVGWTKEV AVSSHMVQQI KQNINQNFLT SSKETVVSLV EALEQGKSEK DATA SEQUENCE IIEQVEVASK LLEGLSTDIY TPLLRQLKEA SQDLQAVAKS SGAGGGDCGI DATA SEQUENCE ALSFDAQSTK TLKNRWADLG IELLYQERI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N 2.802 123.347 120.570 -0.040 0.000 2.474 2 I HA 0.800 4.967 4.170 -0.005 0.000 0.294 2 I C -0.099 176.000 176.117 -0.030 0.000 1.005 2 I CA -0.199 61.076 61.300 -0.042 0.000 1.113 2 I CB 2.012 39.970 38.000 -0.070 0.000 1.289 2 I HN 0.699 nan 8.210 nan 0.000 0.436 3 A N 5.721 128.529 122.820 -0.020 0.000 2.350 3 A HA 0.943 5.260 4.320 -0.005 0.000 0.324 3 A C -0.573 176.986 177.584 -0.043 0.000 1.118 3 A CA -0.553 51.477 52.037 -0.013 0.000 0.783 3 A CB 1.379 20.389 19.000 0.017 0.000 1.236 3 A HN 0.773 nan 8.150 nan 0.000 0.457 4 V N -0.441 119.437 119.914 -0.060 0.000 3.141 4 V HA 0.947 5.064 4.120 -0.005 0.000 0.312 4 V C -0.792 175.235 176.094 -0.112 0.000 1.157 4 V CA -0.922 61.330 62.300 -0.081 0.000 1.041 4 V CB 1.824 33.605 31.823 -0.070 0.000 1.071 4 V HN 1.221 nan 8.190 nan 0.000 0.441 5 K N 0.089 120.420 120.400 -0.116 0.000 2.536 5 K HA 0.847 5.164 4.320 -0.005 0.000 0.269 5 K C -1.192 175.399 176.600 -0.015 0.000 0.965 5 K CA -0.250 55.970 56.287 -0.113 0.000 0.860 5 K CB 2.354 34.710 32.500 -0.240 0.000 1.423 5 K HN 1.089 nan 8.250 nan 0.000 0.438 6 T N -1.570 113.031 114.554 0.078 0.000 2.909 6 T HA 0.523 4.870 4.350 -0.005 0.000 0.299 6 T C 0.630 175.418 174.700 0.148 0.000 1.073 6 T CA -0.855 61.301 62.100 0.093 0.000 0.999 6 T CB 0.604 69.463 68.868 -0.015 0.000 1.098 6 T HN 0.971 nan 8.240 nan 0.000 0.477 7 C N 1.108 120.422 119.300 0.023 0.000 2.590 7 C HA 1.003 5.459 4.460 -0.005 0.000 0.354 7 C C 1.253 176.102 174.990 -0.236 0.000 1.622 7 C CA 0.008 58.858 59.018 -0.279 0.000 2.050 7 C CB -0.368 27.184 27.740 -0.313 0.000 1.960 7 C HN 1.273 nan 8.230 nan 0.000 0.550 8 G N -0.011 108.610 108.800 -0.299 0.000 2.887 8 G HA2 0.768 4.725 3.960 -0.005 0.000 0.277 8 G HA3 0.768 4.725 3.960 -0.005 0.000 0.277 8 G C -1.233 173.544 174.900 -0.206 0.000 1.346 8 G CA -0.722 44.247 45.100 -0.218 0.000 1.058 8 G HN 1.157 nan 8.290 nan 0.000 0.535 9 K N -1.695 118.608 120.400 -0.162 0.000 2.556 9 K HA 0.752 5.068 4.320 -0.005 0.000 0.274 9 K C -1.634 174.914 176.600 -0.086 0.000 0.966 9 K CA -0.751 55.435 56.287 -0.168 0.000 0.865 9 K CB 1.871 34.239 32.500 -0.218 0.000 1.444 9 K HN 0.379 nan 8.250 nan 0.000 0.433 10 L N 2.563 123.742 121.223 -0.072 0.000 2.516 10 L HA 0.417 4.754 4.340 -0.005 0.000 0.267 10 L C -1.221 175.702 176.870 0.088 0.000 0.957 10 L CA -0.957 53.945 54.840 0.102 0.000 0.860 10 L CB 1.583 43.810 42.059 0.280 0.000 1.265 10 L HN 0.651 nan 8.230 nan 0.000 0.403 11 Y N 1.671 122.041 120.300 0.118 0.000 2.497 11 Y HA -0.083 4.464 4.550 -0.005 0.000 0.334 11 Y C 0.301 176.415 175.900 0.356 0.000 1.199 11 Y CA 0.635 58.821 58.100 0.142 0.000 1.425 11 Y CB 0.729 39.252 38.460 0.106 0.000 1.291 11 Y HN 0.587 nan 8.280 nan 0.000 0.562 12 W N 1.217 122.608 121.300 0.153 0.000 2.699 12 W HA 0.507 5.165 4.660 -0.004 0.000 0.265 12 W C 0.028 176.640 176.519 0.155 0.000 1.210 12 W CA 0.342 57.758 57.345 0.119 0.000 1.414 12 W CB 0.028 29.502 29.460 0.023 0.000 1.043 12 W HN 0.476 nan 8.180 nan 0.000 0.599 13 A N -1.576 121.488 122.820 0.408 0.000 2.608 13 A HA 0.569 4.885 4.320 -0.005 0.000 0.292 13 A C 0.493 178.240 177.584 0.272 0.000 1.066 13 A CA 0.080 52.290 52.037 0.288 0.000 0.676 13 A CB 0.513 19.648 19.000 0.225 0.000 1.277 13 A HN 0.661 nan 8.150 nan 0.000 0.413 14 G N -0.034 108.880 108.800 0.190 0.000 2.179 14 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.220 14 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.220 14 G C -0.053 174.920 174.900 0.122 0.000 0.990 14 G CA 0.418 45.607 45.100 0.147 0.000 0.646 14 G HN 1.045 nan 8.290 nan 0.000 0.517 15 E N -0.792 119.456 120.200 0.080 0.000 2.467 15 E HA 0.417 4.764 4.350 -0.005 0.000 0.264 15 E C 1.016 177.723 176.600 0.178 0.000 1.020 15 E CA 0.573 56.901 56.400 -0.120 0.000 0.945 15 E CB 0.100 29.726 29.700 -0.123 0.000 0.942 15 E HN 0.530 nan 8.360 nan 0.000 0.449 16 Y N -0.094 120.198 120.300 -0.013 0.000 2.760 16 Y HA -0.438 4.110 4.550 -0.004 0.000 0.484 16 Y C 1.949 177.964 175.900 0.191 0.000 1.172 16 Y CA 1.649 59.798 58.100 0.081 0.000 2.808 16 Y CB -1.768 36.742 38.460 0.084 0.000 0.948 16 Y HN 0.598 nan 8.280 nan 0.000 0.551 17 A N 0.085 123.185 122.820 0.466 0.000 1.940 17 A HA -0.175 4.141 4.320 -0.005 0.000 0.219 17 A C 1.918 179.575 177.584 0.123 0.000 1.176 17 A CA 1.909 54.114 52.037 0.280 0.000 0.631 17 A CB -0.755 18.234 19.000 -0.019 0.000 0.814 17 A HN 0.576 nan 8.150 nan 0.000 0.446 18 I N -0.118 120.506 120.570 0.090 0.000 2.657 18 I HA -0.181 3.985 4.170 -0.005 0.000 0.261 18 I C 1.872 178.013 176.117 0.040 0.000 1.212 18 I CA 0.865 62.206 61.300 0.067 0.000 1.453 18 I CB -0.229 37.861 38.000 0.151 0.000 1.092 18 I HN 0.343 nan 8.210 nan 0.000 0.452 19 L N -0.187 121.057 121.223 0.035 0.000 2.201 19 L HA -0.070 4.266 4.340 -0.005 0.000 0.212 19 L C 0.830 177.695 176.870 -0.010 0.000 1.105 19 L CA 0.484 55.326 54.840 0.003 0.000 0.775 19 L CB -0.581 41.489 42.059 0.018 0.000 0.913 19 L HN 0.118 nan 8.230 nan 0.000 0.440 20 E N 0.447 120.657 120.200 0.017 0.000 2.259 20 E HA 0.237 4.584 4.350 -0.005 0.000 0.281 20 E C -2.176 174.410 176.600 -0.023 0.000 1.027 20 E CA -2.604 53.799 56.400 0.005 0.000 0.838 20 E CB 0.440 30.160 29.700 0.035 0.000 1.066 20 E HN -0.081 nan 8.360 nan 0.000 0.401 21 P HA 0.030 nan 4.420 nan 0.000 0.265 21 P C 0.749 178.043 177.300 -0.010 0.000 1.193 21 P CA 0.828 63.911 63.100 -0.029 0.000 0.765 21 P CB 0.506 32.200 31.700 -0.010 0.000 0.823 22 G N 0.611 109.404 108.800 -0.013 0.000 2.176 22 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.253 22 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.253 22 G C 0.345 175.221 174.900 -0.040 0.000 0.979 22 G CA -0.299 44.794 45.100 -0.013 0.000 0.641 22 G HN 0.505 nan 8.290 nan 0.000 0.530 23 Q N -0.373 119.394 119.800 -0.055 0.000 2.407 23 Q HA 0.717 5.054 4.340 -0.005 0.000 0.214 23 Q C 0.664 176.616 176.000 -0.080 0.000 1.043 23 Q CA 0.022 55.794 55.803 -0.051 0.000 0.983 23 Q CB 0.879 29.602 28.738 -0.025 0.000 1.211 23 Q HN 0.508 nan 8.270 nan 0.000 0.564 24 L N -0.098 121.100 121.223 -0.042 0.000 2.354 24 L HA 0.827 5.164 4.340 -0.005 0.000 0.269 24 L C -0.670 176.231 176.870 0.052 0.000 1.005 24 L CA -0.933 53.893 54.840 -0.023 0.000 0.819 24 L CB 2.081 44.133 42.059 -0.011 0.000 1.311 24 L HN 0.596 nan 8.230 nan 0.000 0.423 25 A N 2.237 125.123 122.820 0.110 0.000 2.549 25 A HA 0.756 5.073 4.320 -0.005 0.000 0.297 25 A C -1.862 175.810 177.584 0.146 0.000 1.061 25 A CA -0.446 51.717 52.037 0.209 0.000 0.690 25 A CB 1.940 21.184 19.000 0.408 0.000 1.287 25 A HN 0.507 nan 8.150 nan 0.000 0.402 26 L N 2.759 124.064 121.223 0.135 0.000 2.298 26 L HA 0.756 5.092 4.340 -0.005 0.000 0.284 26 L C -1.150 175.659 176.870 -0.102 0.000 1.013 26 L CA -0.237 54.616 54.840 0.022 0.000 0.824 26 L CB 0.444 42.566 42.059 0.104 0.000 1.221 26 L HN 0.529 nan 8.230 nan 0.000 0.418 27 I N 4.227 124.612 120.570 -0.308 0.000 2.465 27 I HA 0.449 4.615 4.170 -0.005 0.000 0.291 27 I C -0.561 175.185 176.117 -0.618 0.000 1.014 27 I CA -0.978 60.017 61.300 -0.508 0.000 1.093 27 I CB 1.840 39.472 38.000 -0.614 0.000 1.267 27 I HN 0.450 nan 8.210 nan 0.000 0.431 28 K N 5.957 125.910 120.400 -0.745 0.000 2.185 28 K HA 0.254 4.571 4.320 -0.005 0.000 0.269 28 K C -0.626 175.736 176.600 -0.397 0.000 0.987 28 K CA -0.518 55.312 56.287 -0.763 0.000 0.865 28 K CB 0.851 32.637 32.500 -1.191 0.000 1.090 28 K HN 0.611 nan 8.250 nan 0.000 0.450 29 D N 4.564 124.770 120.400 -0.323 0.000 2.345 29 D HA 0.113 4.750 4.640 -0.005 0.000 0.247 29 D C -0.231 175.949 176.300 -0.200 0.000 1.108 29 D CA -0.184 53.675 54.000 -0.236 0.000 0.894 29 D CB 0.771 41.452 40.800 -0.198 0.000 1.203 29 D HN 0.247 nan 8.370 nan 0.000 0.430 30 I N 2.387 122.793 120.570 -0.274 0.000 2.410 30 I HA 0.158 4.325 4.170 -0.005 0.000 0.286 30 I C -2.251 173.523 176.117 -0.571 0.000 1.009 30 I CA -2.647 58.389 61.300 -0.441 0.000 1.111 30 I CB 1.552 39.305 38.000 -0.412 0.000 1.262 30 I HN 0.217 nan 8.210 nan 0.000 0.443 31 P HA 0.272 nan 4.420 nan 0.000 0.225 31 P C -0.276 176.558 177.300 -0.777 0.000 1.768 31 P CA 0.246 62.915 63.100 -0.718 0.000 0.943 31 P CB -0.068 31.504 31.700 -0.213 0.000 1.936 32 I N 1.812 121.922 120.570 -0.767 0.000 2.382 32 I HA 0.302 4.469 4.170 -0.005 0.000 0.286 32 I C -0.188 175.634 176.117 -0.492 0.000 1.002 32 I CA -1.106 59.936 61.300 -0.430 0.000 1.135 32 I CB 1.242 39.069 38.000 -0.287 0.000 1.288 32 I HN -0.005 nan 8.210 nan 0.000 0.448 33 Y N 5.756 126.006 120.300 -0.083 0.000 2.361 33 Y HA 0.504 5.051 4.550 -0.005 0.000 0.332 33 Y C 0.258 176.073 175.900 -0.141 0.000 1.101 33 Y CA -0.931 57.104 58.100 -0.108 0.000 1.137 33 Y CB 1.315 39.713 38.460 -0.104 0.000 1.207 33 Y HN 0.316 nan 8.280 nan 0.000 0.463 34 M N 3.376 122.977 119.600 0.002 0.000 2.264 34 M HA 0.456 4.933 4.480 -0.005 0.000 0.352 34 M C -0.490 175.698 176.300 -0.186 0.000 1.173 34 M CA -0.364 54.862 55.300 -0.123 0.000 1.075 34 M CB 1.399 33.926 32.600 -0.122 0.000 1.621 34 M HN 0.706 nan 8.290 nan 0.000 0.457 35 R N 0.965 121.208 120.500 -0.429 0.000 2.807 35 R HA 0.925 5.262 4.340 -0.005 0.000 0.276 35 R C -1.124 174.877 176.300 -0.499 0.000 0.979 35 R CA -0.876 54.893 56.100 -0.551 0.000 0.928 35 R CB 2.295 32.046 30.300 -0.916 0.000 1.191 35 R HN 0.792 nan 8.270 nan 0.000 0.471 36 A N 1.470 124.146 122.820 -0.239 0.000 2.498 36 A HA 0.560 4.877 4.320 -0.005 0.000 0.298 36 A C -1.378 176.231 177.584 0.041 0.000 1.075 36 A CA -0.756 51.246 52.037 -0.057 0.000 0.714 36 A CB 1.778 20.749 19.000 -0.048 0.000 1.299 36 A HN 0.721 nan 8.150 nan 0.000 0.407 37 E N 0.526 120.795 120.200 0.115 0.000 2.234 37 E HA 0.652 4.999 4.350 -0.005 0.000 0.266 37 E C -1.465 175.174 176.600 0.064 0.000 0.877 37 E CA -0.357 56.102 56.400 0.099 0.000 0.758 37 E CB 2.763 32.551 29.700 0.148 0.000 1.170 37 E HN 0.582 nan 8.360 nan 0.000 0.415 38 I N 1.488 122.059 120.570 0.003 0.000 2.802 38 I HA 0.777 4.944 4.170 -0.005 0.000 0.298 38 I C -1.821 174.242 176.117 -0.089 0.000 1.176 38 I CA -0.549 60.729 61.300 -0.036 0.000 1.025 38 I CB 1.598 39.512 38.000 -0.144 0.000 1.243 38 I HN 0.722 nan 8.210 nan 0.000 0.424 39 A N 5.155 127.930 122.820 -0.075 0.000 2.604 39 A HA 0.654 4.971 4.320 -0.005 0.000 0.295 39 A C -1.587 175.956 177.584 -0.067 0.000 1.067 39 A CA -0.463 51.507 52.037 -0.112 0.000 0.683 39 A CB 0.800 19.797 19.000 -0.005 0.000 1.281 39 A HN 0.490 nan 8.150 nan 0.000 0.407 40 F N 1.718 121.692 119.950 0.041 0.000 2.506 40 F HA 0.509 5.033 4.527 -0.005 0.000 0.351 40 F C 1.432 177.239 175.800 0.012 0.000 1.136 40 F CA 1.357 59.380 58.000 0.039 0.000 1.298 40 F CB 1.260 40.246 39.000 -0.024 0.000 1.145 40 F HN 0.796 nan 8.300 nan 0.000 0.593 41 S N -0.244 115.563 115.700 0.177 0.000 2.819 41 S HA 0.336 4.803 4.470 -0.005 0.000 0.299 41 S C -0.182 174.410 174.600 -0.014 0.000 1.192 41 S CA -0.406 57.827 58.200 0.056 0.000 0.847 41 S CB 1.448 64.662 63.200 0.023 0.000 1.224 41 S HN 0.533 nan 8.310 nan 0.000 0.537 42 D N 0.164 120.542 120.400 -0.037 0.000 2.350 42 D HA 0.217 4.854 4.640 -0.005 0.000 0.213 42 D C 0.601 176.846 176.300 -0.092 0.000 1.031 42 D CA 0.540 54.506 54.000 -0.057 0.000 0.861 42 D CB -0.067 40.714 40.800 -0.031 0.000 0.926 42 D HN 0.701 nan 8.370 nan 0.000 0.520 43 S N -1.346 114.279 115.700 -0.124 0.000 2.570 43 S HA 0.448 4.914 4.470 -0.005 0.000 0.270 43 S C -1.249 173.229 174.600 -0.203 0.000 1.149 43 S CA -1.046 57.075 58.200 -0.132 0.000 0.837 43 S CB 0.572 63.750 63.200 -0.038 0.000 1.124 43 S HN -0.023 nan 8.310 nan 0.000 0.465 44 Y N 1.216 121.431 120.300 -0.141 0.000 2.436 44 Y HA 0.557 5.104 4.550 -0.005 0.000 0.336 44 Y C 0.978 176.767 175.900 -0.185 0.000 1.049 44 Y CA 0.177 58.114 58.100 -0.272 0.000 1.294 44 Y CB 0.711 38.974 38.460 -0.330 0.000 1.179 44 Y HN 0.689 nan 8.280 nan 0.000 0.520 45 R N 4.490 124.977 120.500 -0.022 0.000 2.574 45 R HA 0.677 5.014 4.340 -0.005 0.000 0.288 45 R C -1.977 174.356 176.300 0.055 0.000 1.004 45 R CA -0.559 55.549 56.100 0.013 0.000 0.895 45 R CB 1.000 31.317 30.300 0.028 0.000 1.191 45 R HN 0.770 nan 8.270 nan 0.000 0.444 46 I N 4.237 124.820 120.570 0.021 0.000 2.499 46 I HA 0.355 4.521 4.170 -0.005 0.000 0.288 46 I C -1.458 174.719 176.117 0.100 0.000 1.048 46 I CA -0.995 60.352 61.300 0.079 0.000 1.062 46 I CB 1.941 39.951 38.000 0.015 0.000 1.238 46 I HN 0.566 nan 8.210 nan 0.000 0.426 47 Y N 5.433 125.821 120.300 0.146 0.000 2.406 47 Y HA 0.636 5.183 4.550 -0.005 0.000 0.340 47 Y C -0.804 175.274 175.900 0.296 0.000 0.975 47 Y CA -0.744 57.491 58.100 0.224 0.000 1.056 47 Y CB 2.110 40.649 38.460 0.131 0.000 1.210 47 Y HN 0.526 nan 8.280 nan 0.000 0.448 48 S N 3.668 119.060 115.700 -0.514 0.000 2.502 48 S HA 0.248 4.715 4.470 -0.005 0.000 0.304 48 S C 0.043 174.042 174.600 -1.002 0.000 1.097 48 S CA -0.549 57.319 58.200 -0.554 0.000 1.045 48 S CB 0.655 63.660 63.200 -0.326 0.000 1.019 48 S HN 0.802 nan 8.310 nan 0.000 0.481 49 D N 4.254 124.262 120.400 -0.653 0.000 2.392 49 D HA -0.105 4.532 4.640 -0.005 0.000 0.228 49 D C 1.254 177.325 176.300 -0.382 0.000 1.003 49 D CA 0.481 54.249 54.000 -0.387 0.000 0.917 49 D CB -0.201 40.573 40.800 -0.043 0.000 0.890 49 D HN 0.589 nan 8.370 nan 0.000 0.532 50 M N -0.791 118.406 119.600 -0.672 0.000 2.492 50 M HA 0.094 4.571 4.480 -0.005 0.000 0.262 50 M C -0.501 175.234 176.300 -0.941 0.000 1.090 50 M CA 0.670 55.444 55.300 -0.877 0.000 1.110 50 M CB 0.129 31.947 32.600 -1.304 0.000 1.407 50 M HN -0.142 nan 8.290 nan 0.000 0.470 51 F N -0.442 119.347 119.950 -0.269 0.000 2.639 51 F HA 0.273 4.797 4.527 -0.005 0.000 0.339 51 F C 0.712 176.544 175.800 0.053 0.000 1.071 51 F CA -1.574 56.318 58.000 -0.180 0.000 0.994 51 F CB 0.436 39.140 39.000 -0.493 0.000 1.341 51 F HN -0.002 nan 8.300 nan 0.000 0.498 52 D N -0.275 120.369 120.400 0.408 0.000 2.559 52 D HA 0.180 4.817 4.640 -0.005 0.000 0.234 52 D C -0.703 175.909 176.300 0.520 0.000 1.226 52 D CA 0.030 54.286 54.000 0.426 0.000 0.830 52 D CB -0.439 40.555 40.800 0.322 0.000 1.028 52 D HN 0.321 nan 8.370 nan 0.000 0.492 53 F N -1.679 118.546 119.950 0.458 0.000 2.693 53 F HA 0.796 5.319 4.527 -0.006 0.000 0.309 53 F C -1.604 174.469 175.800 0.454 0.000 1.129 53 F CA -1.615 56.576 58.000 0.318 0.000 0.948 53 F CB 0.915 40.029 39.000 0.190 0.000 1.315 53 F HN -0.025 nan 8.300 nan 0.000 0.447 54 A N 1.277 124.307 122.820 0.350 0.000 2.322 54 A HA 0.975 5.291 4.320 -0.005 0.000 0.327 54 A C -0.671 176.931 177.584 0.029 0.000 1.134 54 A CA -0.241 51.885 52.037 0.148 0.000 0.831 54 A CB 1.542 20.629 19.000 0.146 0.000 1.288 54 A HN 1.922 nan 8.150 nan 0.000 0.472 55 V N -1.621 118.137 119.914 -0.260 0.000 3.167 55 V HA 0.828 4.945 4.120 -0.005 0.000 0.310 55 V C -0.739 175.261 176.094 -0.158 0.000 1.207 55 V CA -0.424 61.760 62.300 -0.194 0.000 1.059 55 V CB 1.697 33.316 31.823 -0.340 0.000 1.079 55 V HN 1.001 nan 8.190 nan 0.000 0.446 56 D N 0.095 120.438 120.400 -0.095 0.000 2.535 56 D HA 0.372 5.009 4.640 -0.005 0.000 0.240 56 D C 0.935 177.171 176.300 -0.106 0.000 1.200 56 D CA -0.458 53.505 54.000 -0.061 0.000 1.088 56 D CB 0.330 41.126 40.800 -0.007 0.000 1.197 56 D HN 0.421 nan 8.370 nan 0.000 0.620 57 L N -1.192 119.948 121.223 -0.138 0.000 2.554 57 L HA 0.154 4.490 4.340 -0.005 0.000 0.226 57 L C 0.753 177.557 176.870 -0.110 0.000 1.137 57 L CA 0.114 54.837 54.840 -0.194 0.000 0.863 57 L CB -0.346 41.483 42.059 -0.382 0.000 0.985 57 L HN 0.018 nan 8.230 nan 0.000 0.451 58 R N 1.427 121.884 120.500 -0.071 0.000 2.449 58 R HA 0.143 4.480 4.340 -0.005 0.000 0.296 58 R C -2.130 174.154 176.300 -0.027 0.000 1.047 58 R CA -1.849 54.226 56.100 -0.042 0.000 1.018 58 R CB -0.374 29.909 30.300 -0.028 0.000 0.962 58 R HN -0.107 nan 8.270 nan 0.000 0.428 59 P HA -0.188 nan 4.420 nan 0.000 0.261 59 P C -0.734 176.578 177.300 0.021 0.000 1.158 59 P CA 0.767 63.870 63.100 0.004 0.000 0.758 59 P CB 0.351 32.052 31.700 0.002 0.000 0.763 60 N N 4.297 123.027 118.700 0.050 0.000 2.425 60 N HA 0.172 4.909 4.740 -0.005 0.000 0.289 60 N C -2.133 173.426 175.510 0.082 0.000 1.074 60 N CA -2.133 50.966 53.050 0.082 0.000 0.905 60 N CB 2.024 40.604 38.487 0.155 0.000 1.586 60 N HN 0.035 nan 8.380 nan 0.000 0.490 61 P HA -0.106 nan 4.420 nan 0.000 0.215 61 P C 0.525 177.813 177.300 -0.020 0.000 1.153 61 P CA 1.197 64.311 63.100 0.022 0.000 0.853 61 P CB 0.544 32.253 31.700 0.016 0.000 0.788 62 D N -0.867 119.480 120.400 -0.087 0.000 2.123 62 D HA -0.160 4.477 4.640 -0.005 0.000 0.196 62 D C 1.579 177.598 176.300 -0.468 0.000 0.992 62 D CA 1.258 54.991 54.000 -0.445 0.000 0.833 62 D CB -0.784 39.410 40.800 -1.010 0.000 0.954 62 D HN 0.316 nan 8.370 nan 0.000 0.455 63 Y N 0.289 120.438 120.300 -0.251 0.000 2.468 63 Y HA 0.064 4.611 4.550 -0.005 0.000 0.268 63 Y C 2.199 178.086 175.900 -0.022 0.000 1.177 63 Y CA 0.031 58.072 58.100 -0.097 0.000 1.265 63 Y CB -0.085 38.325 38.460 -0.084 0.000 1.103 63 Y HN -0.070 nan 8.280 nan 0.000 0.522 64 S N -0.072 115.681 115.700 0.089 0.000 2.374 64 S HA -0.265 4.201 4.470 -0.005 0.000 0.227 64 S C 1.991 176.625 174.600 0.057 0.000 1.037 64 S CA 1.503 59.742 58.200 0.065 0.000 1.024 64 S CB -0.751 62.471 63.200 0.037 0.000 0.861 64 S HN 0.446 nan 8.310 nan 0.000 0.456 65 L N 1.521 122.771 121.223 0.045 0.000 2.046 65 L HA 0.131 4.468 4.340 -0.005 0.000 0.208 65 L C 2.274 179.172 176.870 0.048 0.000 1.077 65 L CA 1.504 56.363 54.840 0.031 0.000 0.747 65 L CB -0.602 41.464 42.059 0.012 0.000 0.896 65 L HN 0.398 nan 8.230 nan 0.000 0.432 66 I N -1.061 119.560 120.570 0.084 0.000 2.252 66 I HA -0.290 3.877 4.170 -0.005 0.000 0.245 66 I C 2.468 178.658 176.117 0.121 0.000 1.102 66 I CA 1.182 62.552 61.300 0.117 0.000 1.385 66 I CB -0.330 37.792 38.000 0.203 0.000 1.064 66 I HN 0.378 nan 8.210 nan 0.000 0.414 67 Q N 0.510 120.383 119.800 0.121 0.000 2.119 67 Q HA -0.221 4.116 4.340 -0.005 0.000 0.201 67 Q C 2.037 178.069 176.000 0.053 0.000 0.972 67 Q CA 1.378 57.229 55.803 0.080 0.000 0.847 67 Q CB -0.085 28.687 28.738 0.058 0.000 0.903 67 Q HN 0.521 nan 8.270 nan 0.000 0.433 68 E N -0.237 119.991 120.200 0.047 0.000 2.150 68 E HA -0.123 4.224 4.350 -0.005 0.000 0.193 68 E C 1.891 178.511 176.600 0.033 0.000 0.985 68 E CA 1.357 57.776 56.400 0.032 0.000 0.814 68 E CB 0.137 29.852 29.700 0.025 0.000 0.752 68 E HN 0.280 nan 8.360 nan 0.000 0.466 69 T N 1.086 115.663 114.554 0.038 0.000 2.777 69 T HA -0.095 4.251 4.350 -0.005 0.000 0.266 69 T C 1.932 176.659 174.700 0.046 0.000 1.040 69 T CA 0.801 62.917 62.100 0.028 0.000 1.141 69 T CB -0.131 68.750 68.868 0.021 0.000 0.868 69 T HN 0.115 nan 8.240 nan 0.000 0.444 70 I N 1.419 122.038 120.570 0.082 0.000 2.226 70 I HA -0.185 3.982 4.170 -0.005 0.000 0.245 70 I C 2.915 179.086 176.117 0.089 0.000 1.100 70 I CA 1.062 62.438 61.300 0.127 0.000 1.374 70 I CB -0.485 37.641 38.000 0.210 0.000 1.057 70 I HN 0.196 nan 8.210 nan 0.000 0.413 71 A N 0.819 123.671 122.820 0.054 0.000 1.877 71 A HA -0.220 4.097 4.320 -0.005 0.000 0.216 71 A C 2.317 179.929 177.584 0.047 0.000 1.186 71 A CA 1.600 53.659 52.037 0.036 0.000 0.620 71 A CB -0.865 18.147 19.000 0.020 0.000 0.822 71 A HN 0.414 nan 8.150 nan 0.000 0.443 72 L N -1.176 120.074 121.223 0.046 0.000 2.046 72 L HA -0.160 4.176 4.340 -0.005 0.000 0.208 72 L C 2.371 179.288 176.870 0.079 0.000 1.077 72 L CA 1.745 56.617 54.840 0.055 0.000 0.747 72 L CB -0.254 41.826 42.059 0.035 0.000 0.896 72 L HN 0.276 nan 8.230 nan 0.000 0.432 73 M N -0.529 119.111 119.600 0.068 0.000 2.279 73 M HA -0.066 4.410 4.480 -0.005 0.000 0.264 73 M C 2.249 178.604 176.300 0.091 0.000 1.062 73 M CA 1.388 56.744 55.300 0.094 0.000 1.099 73 M CB -1.941 30.687 32.600 0.047 0.000 1.394 73 M HN 0.442 nan 8.290 nan 0.000 0.426 74 G N 0.370 109.211 108.800 0.069 0.000 2.422 74 G HA2 -0.215 3.741 3.960 -0.005 0.000 0.218 74 G HA3 -0.215 3.741 3.960 -0.005 0.000 0.218 74 G C 1.202 176.126 174.900 0.040 0.000 1.146 74 G CA 0.879 46.008 45.100 0.048 0.000 0.769 74 G HN 0.375 nan 8.290 nan 0.000 0.547 75 D N -0.036 120.405 120.400 0.069 0.000 2.117 75 D HA -0.076 4.560 4.640 -0.005 0.000 0.198 75 D C 1.985 178.338 176.300 0.089 0.000 0.982 75 D CA 0.413 54.456 54.000 0.070 0.000 0.828 75 D CB -0.349 40.501 40.800 0.084 0.000 0.967 75 D HN 0.276 nan 8.370 nan 0.000 0.464 76 F N 1.804 121.743 119.950 -0.019 0.000 2.075 76 F HA -0.134 4.390 4.527 -0.005 0.000 0.297 76 F C 2.181 177.952 175.800 -0.047 0.000 1.113 76 F CA 1.129 59.115 58.000 -0.025 0.000 1.218 76 F CB -0.525 38.456 39.000 -0.031 0.000 0.984 76 F HN -0.141 nan 8.300 nan 0.000 0.472 77 L N -0.079 121.062 121.223 -0.137 0.000 2.079 77 L HA -0.247 4.090 4.340 -0.005 0.000 0.210 77 L C 2.768 179.501 176.870 -0.229 0.000 1.081 77 L CA 1.187 55.856 54.840 -0.285 0.000 0.752 77 L CB -1.320 40.546 42.059 -0.322 0.000 0.896 77 L HN 0.278 nan 8.230 nan 0.000 0.433 78 A N -0.215 122.526 122.820 -0.132 0.000 1.877 78 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 78 A C 2.350 179.866 177.584 -0.113 0.000 1.186 78 A CA 1.811 53.798 52.037 -0.084 0.000 0.620 78 A CB -0.872 18.108 19.000 -0.032 0.000 0.822 78 A HN 0.182 nan 8.150 nan 0.000 0.443 79 V N 0.335 120.159 119.914 -0.150 0.000 2.392 79 V HA -0.206 3.911 4.120 -0.005 0.000 0.249 79 V C 2.106 178.073 176.094 -0.210 0.000 1.059 79 V CA 1.894 64.101 62.300 -0.155 0.000 1.051 79 V CB -0.766 30.964 31.823 -0.155 0.000 0.658 79 V HN 0.433 nan 8.190 nan 0.000 0.455 80 R N 0.139 120.437 120.500 -0.336 0.000 2.363 80 R HA 0.244 4.581 4.340 -0.005 0.000 0.236 80 R C 1.570 177.780 176.300 -0.150 0.000 0.966 80 R CA 0.530 56.459 56.100 -0.285 0.000 1.100 80 R CB -0.673 29.365 30.300 -0.437 0.000 1.125 80 R HN 0.600 nan 8.270 nan 0.000 0.514 81 G N 0.922 109.655 108.800 -0.111 0.000 2.155 81 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.257 81 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.257 81 G C -0.067 174.819 174.900 -0.023 0.000 0.983 81 G CA 0.116 45.184 45.100 -0.053 0.000 0.676 81 G HN 0.256 nan 8.290 nan 0.000 0.528 82 Q N 0.059 119.834 119.800 -0.042 0.000 2.306 82 Q HA 0.500 4.837 4.340 -0.005 0.000 0.265 82 Q C -0.342 175.660 176.000 0.003 0.000 1.022 82 Q CA -0.747 55.069 55.803 0.022 0.000 0.853 82 Q CB 1.384 30.147 28.738 0.042 0.000 1.327 82 Q HN 0.312 nan 8.270 nan 0.000 0.449 83 N N 1.382 120.141 118.700 0.098 0.000 2.399 83 N HA 0.283 5.020 4.740 -0.005 0.000 0.295 83 N C -0.532 175.105 175.510 0.211 0.000 1.048 83 N CA -0.671 52.443 53.050 0.107 0.000 0.886 83 N CB 1.722 40.274 38.487 0.107 0.000 1.185 83 N HN 0.384 nan 8.380 nan 0.000 0.487 84 L N 2.394 123.730 121.223 0.189 0.000 2.490 84 L HA 0.134 4.471 4.340 -0.005 0.000 0.274 84 L C 0.301 177.458 176.870 0.478 0.000 1.201 84 L CA 0.757 55.818 54.840 0.368 0.000 0.869 84 L CB 0.073 42.324 42.059 0.319 0.000 1.123 84 L HN 0.417 nan 8.230 nan 0.000 0.484 85 R N 4.242 125.124 120.500 0.637 0.000 2.837 85 R HA 0.490 4.827 4.340 -0.005 0.000 0.271 85 R C -2.501 173.912 176.300 0.189 0.000 0.993 85 R CA -2.047 54.278 56.100 0.374 0.000 0.931 85 R CB 1.444 31.870 30.300 0.210 0.000 1.206 85 R HN 0.408 nan 8.270 nan 0.000 0.474 86 P HA -0.067 nan 4.420 nan 0.000 0.262 86 P C -1.217 175.898 177.300 -0.308 0.000 1.182 86 P CA 0.620 63.011 63.100 -1.183 0.000 0.761 86 P CB 0.217 31.498 31.700 -0.697 0.000 0.795 87 F N -0.483 119.296 119.950 -0.286 0.000 2.645 87 F HA 0.705 5.228 4.527 -0.006 0.000 0.310 87 F C -0.672 175.137 175.800 0.016 0.000 1.102 87 F CA -1.381 56.599 58.000 -0.034 0.000 0.952 87 F CB 1.085 40.079 39.000 -0.010 0.000 1.326 87 F HN 0.090 nan 8.300 nan 0.000 0.456 88 S N 1.917 117.781 115.700 0.273 0.000 2.437 88 S HA 0.762 5.229 4.470 -0.005 0.000 0.305 88 S C -1.515 173.277 174.600 0.320 0.000 1.109 88 S CA -0.481 57.843 58.200 0.207 0.000 1.099 88 S CB 1.026 64.294 63.200 0.114 0.000 1.004 88 S HN 0.827 nan 8.310 nan 0.000 0.475 89 L N 5.094 126.519 121.223 0.338 0.000 2.381 89 L HA 0.889 5.226 4.340 -0.005 0.000 0.274 89 L C -0.656 176.363 176.870 0.249 0.000 0.988 89 L CA -0.241 54.781 54.840 0.303 0.000 0.824 89 L CB 1.467 43.773 42.059 0.412 0.000 1.263 89 L HN 0.718 nan 8.230 nan 0.000 0.410 90 A N 6.313 129.264 122.820 0.219 0.000 2.318 90 A HA 0.828 5.145 4.320 -0.005 0.000 0.317 90 A C -0.962 176.759 177.584 0.228 0.000 1.159 90 A CA -0.409 51.786 52.037 0.263 0.000 0.799 90 A CB 0.670 19.837 19.000 0.278 0.000 1.194 90 A HN 0.681 nan 8.150 nan 0.000 0.479 91 I N 3.249 123.919 120.570 0.166 0.000 2.436 91 I HA 0.531 4.697 4.170 -0.005 0.000 0.289 91 I C -0.719 175.441 176.117 0.071 0.000 1.010 91 I CA -0.607 60.724 61.300 0.052 0.000 1.098 91 I CB 1.455 39.442 38.000 -0.021 0.000 1.266 91 I HN 0.827 nan 8.210 nan 0.000 0.434 92 Y N 2.558 122.827 120.300 -0.052 0.000 2.677 92 Y HA 0.814 5.361 4.550 -0.005 0.000 0.334 92 Y C 0.457 176.326 175.900 -0.052 0.000 1.154 92 Y CA -1.159 56.905 58.100 -0.059 0.000 1.070 92 Y CB 1.548 40.009 38.460 0.001 0.000 1.294 92 Y HN 0.660 nan 8.280 nan 0.000 0.475 93 G N 1.138 109.996 108.800 0.096 0.000 2.164 93 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.212 93 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.212 93 G C -0.555 174.300 174.900 -0.075 0.000 1.031 93 G CA -0.326 44.780 45.100 0.011 0.000 0.730 93 G HN 0.953 nan 8.290 nan 0.000 0.501 94 K N -0.237 120.094 120.400 -0.115 0.000 2.473 94 K HA 0.236 4.553 4.320 -0.005 0.000 0.277 94 K C 0.916 177.369 176.600 -0.246 0.000 1.052 94 K CA 0.121 56.284 56.287 -0.207 0.000 1.114 94 K CB 0.251 32.597 32.500 -0.257 0.000 0.869 94 K HN 0.264 nan 8.250 nan 0.000 0.481 95 M N 3.677 123.110 119.600 -0.279 0.000 3.763 95 M HA -0.018 4.459 4.480 -0.005 0.000 0.183 95 M C -0.343 175.388 176.300 -0.949 0.000 1.544 95 M CA 0.613 55.688 55.300 -0.376 0.000 1.722 95 M CB -0.971 31.525 32.600 -0.174 0.000 1.155 95 M HN 0.717 nan 8.290 nan 0.000 0.528 96 E N -0.068 119.527 120.200 -1.008 0.000 2.433 96 E HA 0.736 5.083 4.350 -0.005 0.000 0.278 96 E C -0.993 175.162 176.600 -0.742 0.000 0.976 96 E CA -1.316 54.458 56.400 -1.043 0.000 0.793 96 E CB 2.191 31.594 29.700 -0.494 0.000 1.311 96 E HN 0.335 nan 8.360 nan 0.000 0.460 97 R N 0.709 120.971 120.500 -0.397 0.000 2.548 97 R HA 0.165 4.502 4.340 -0.005 0.000 0.280 97 R C -0.895 175.482 176.300 0.128 0.000 1.061 97 R CA -0.342 55.767 56.100 0.016 0.000 0.915 97 R CB 1.126 31.628 30.300 0.338 0.000 1.210 97 R HN 0.706 nan 8.270 nan 0.000 0.442 98 E N 2.379 122.629 120.200 0.083 0.000 2.476 98 E HA -0.227 4.119 4.350 -0.005 0.000 0.251 98 E C 0.454 177.085 176.600 0.050 0.000 1.130 98 E CA 1.396 57.841 56.400 0.075 0.000 0.736 98 E CB -1.311 28.451 29.700 0.103 0.000 1.298 98 E HN 1.172 nan 8.360 nan 0.000 0.400 99 G N -0.353 108.450 108.800 0.006 0.000 2.184 99 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.264 99 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.264 99 G C 0.212 175.105 174.900 -0.011 0.000 0.975 99 G CA 0.990 46.081 45.100 -0.015 0.000 0.642 99 G HN 0.287 nan 8.290 nan 0.000 0.536 100 K N 1.131 121.555 120.400 0.040 0.000 2.265 100 K HA 0.422 4.739 4.320 -0.005 0.000 0.267 100 K C 0.469 177.063 176.600 -0.010 0.000 0.994 100 K CA -0.722 55.629 56.287 0.108 0.000 0.860 100 K CB 1.325 34.002 32.500 0.294 0.000 1.099 100 K HN 0.499 nan 8.250 nan 0.000 0.448 101 K N 1.347 121.690 120.400 -0.095 0.000 2.319 101 K HA 0.077 4.394 4.320 -0.005 0.000 0.265 101 K C -0.042 176.396 176.600 -0.271 0.000 1.000 101 K CA -0.132 55.980 56.287 -0.293 0.000 0.943 101 K CB 0.247 32.638 32.500 -0.182 0.000 0.950 101 K HN 0.264 nan 8.250 nan 0.000 0.485 102 F N 0.315 119.987 119.950 -0.462 0.000 2.234 102 F HA 0.157 4.680 4.527 -0.006 0.000 0.296 102 F C 1.715 177.261 175.800 -0.425 0.000 1.089 102 F CA 0.773 58.244 58.000 -0.883 0.000 1.343 102 F CB -0.370 38.114 39.000 -0.860 0.000 1.040 102 F HN 0.953 nan 8.300 nan 0.000 0.498 103 G N -0.219 108.550 108.800 -0.050 0.000 2.148 103 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.157 103 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.157 103 G C 0.688 175.583 174.900 -0.009 0.000 1.012 103 G CA 0.028 45.124 45.100 -0.007 0.000 0.677 103 G HN 0.304 nan 8.290 nan 0.000 0.506 104 L N 0.692 121.897 121.223 -0.030 0.000 2.645 104 L HA 0.397 4.733 4.340 -0.005 0.000 0.235 104 L C 1.872 178.702 176.870 -0.066 0.000 1.150 104 L CA 0.773 55.584 54.840 -0.048 0.000 0.911 104 L CB -0.219 41.803 42.059 -0.062 0.000 1.077 104 L HN 1.011 nan 8.230 nan 0.000 0.438 105 G N -0.017 108.749 108.800 -0.056 0.000 2.248 105 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.252 105 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.252 105 G C 0.854 175.701 174.900 -0.088 0.000 1.085 105 G CA 0.477 45.540 45.100 -0.062 0.000 0.845 105 G HN 0.312 nan 8.290 nan 0.000 0.494 106 S N -0.143 115.495 115.700 -0.103 0.000 2.383 106 S HA -0.155 4.312 4.470 -0.005 0.000 0.229 106 S C 2.839 177.374 174.600 -0.108 0.000 1.030 106 S CA 2.375 60.501 58.200 -0.123 0.000 1.002 106 S CB -0.257 62.849 63.200 -0.158 0.000 0.829 106 S HN 1.683 nan 8.310 nan 0.000 0.467 107 S N 0.741 116.386 115.700 -0.093 0.000 2.353 107 S HA -0.022 4.445 4.470 -0.005 0.000 0.222 107 S C 2.142 176.699 174.600 -0.072 0.000 1.035 107 S CA 1.381 59.535 58.200 -0.077 0.000 1.025 107 S CB -1.562 61.598 63.200 -0.066 0.000 0.902 107 S HN 0.583 nan 8.310 nan 0.000 0.440 108 G N 0.703 109.459 108.800 -0.072 0.000 2.408 108 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.217 108 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.217 108 G C 1.630 176.481 174.900 -0.081 0.000 1.150 108 G CA 0.926 45.982 45.100 -0.074 0.000 0.776 108 G HN 0.578 nan 8.290 nan 0.000 0.542 109 S N -0.559 115.088 115.700 -0.089 0.000 2.368 109 S HA -0.117 4.350 4.470 -0.005 0.000 0.225 109 S C 2.397 176.947 174.600 -0.083 0.000 1.030 109 S CA 1.446 59.593 58.200 -0.090 0.000 0.999 109 S CB -0.360 62.779 63.200 -0.102 0.000 0.844 109 S HN 0.180 nan 8.310 nan 0.000 0.459 110 V N 1.271 121.134 119.914 -0.085 0.000 2.515 110 V HA -0.064 4.053 4.120 -0.005 0.000 0.250 110 V C 2.082 178.143 176.094 -0.056 0.000 1.058 110 V CA 1.834 64.089 62.300 -0.075 0.000 1.064 110 V CB -0.279 31.497 31.823 -0.078 0.000 0.675 110 V HN 0.444 nan 8.190 nan 0.000 0.461 111 V N -0.322 119.557 119.914 -0.058 0.000 2.379 111 V HA -0.157 3.959 4.120 -0.005 0.000 0.245 111 V C 2.478 178.532 176.094 -0.066 0.000 1.044 111 V CA 1.978 64.246 62.300 -0.054 0.000 1.036 111 V CB -0.298 31.488 31.823 -0.062 0.000 0.664 111 V HN 0.447 nan 8.190 nan 0.000 0.453 112 V N -0.148 119.721 119.914 -0.074 0.000 2.343 112 V HA -0.238 3.878 4.120 -0.005 0.000 0.247 112 V C 2.385 178.438 176.094 -0.068 0.000 1.051 112 V CA 1.938 64.192 62.300 -0.076 0.000 1.036 112 V CB -0.636 31.144 31.823 -0.072 0.000 0.654 112 V HN 0.495 nan 8.190 nan 0.000 0.451 113 L N 0.141 121.326 121.223 -0.064 0.000 2.012 113 L HA -0.138 4.199 4.340 -0.005 0.000 0.210 113 L C 2.356 179.191 176.870 -0.057 0.000 1.073 113 L CA 1.981 56.784 54.840 -0.063 0.000 0.748 113 L CB -0.476 41.541 42.059 -0.070 0.000 0.891 113 L HN 0.143 nan 8.230 nan 0.000 0.431 114 V N -1.525 118.362 119.914 -0.045 0.000 2.427 114 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 114 V C 2.464 178.526 176.094 -0.054 0.000 1.051 114 V CA 1.426 63.705 62.300 -0.034 0.000 1.048 114 V CB -0.388 31.438 31.823 0.005 0.000 0.666 114 V HN 0.328 nan 8.190 nan 0.000 0.456 115 V N -0.144 119.734 119.914 -0.061 0.000 2.295 115 V HA -0.274 3.842 4.120 -0.005 0.000 0.246 115 V C 2.478 178.531 176.094 -0.070 0.000 1.049 115 V CA 2.019 64.272 62.300 -0.077 0.000 1.024 115 V CB -0.670 31.088 31.823 -0.109 0.000 0.648 115 V HN 0.528 nan 8.190 nan 0.000 0.447 116 K N 0.067 120.427 120.400 -0.067 0.000 2.063 116 K HA -0.168 4.149 4.320 -0.005 0.000 0.208 116 K C 2.302 178.868 176.600 -0.056 0.000 1.048 116 K CA 1.517 57.770 56.287 -0.056 0.000 0.928 116 K CB -0.417 32.049 32.500 -0.056 0.000 0.713 116 K HN 0.489 nan 8.250 nan 0.000 0.442 117 A N 1.476 124.252 122.820 -0.073 0.000 1.877 117 A HA -0.137 4.179 4.320 -0.005 0.000 0.216 117 A C 2.149 179.660 177.584 -0.122 0.000 1.186 117 A CA 1.269 53.247 52.037 -0.099 0.000 0.620 117 A CB -0.653 18.281 19.000 -0.109 0.000 0.822 117 A HN 0.156 nan 8.150 nan 0.000 0.443 118 L N -0.640 120.510 121.223 -0.121 0.000 2.093 118 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 118 L C 2.573 179.489 176.870 0.077 0.000 1.085 118 L CA 0.860 55.653 54.840 -0.077 0.000 0.755 118 L CB -0.480 41.522 42.059 -0.096 0.000 0.904 118 L HN 0.378 nan 8.230 nan 0.000 0.435 119 L N -0.519 120.732 121.223 0.047 0.000 2.017 119 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 119 L C 2.885 179.811 176.870 0.093 0.000 1.073 119 L CA 1.284 56.184 54.840 0.100 0.000 0.745 119 L CB -0.723 41.370 42.059 0.057 0.000 0.894 119 L HN 0.248 nan 8.230 nan 0.000 0.432 120 A N -0.114 122.721 122.820 0.025 0.000 1.902 120 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 120 A C 2.204 179.777 177.584 -0.019 0.000 1.181 120 A CA 1.671 53.708 52.037 -0.001 0.000 0.623 120 A CB -0.735 18.244 19.000 -0.035 0.000 0.818 120 A HN 0.337 nan 8.150 nan 0.000 0.443 121 L N -2.004 119.179 121.223 -0.067 0.000 2.131 121 L HA -0.102 4.235 4.340 -0.005 0.000 0.210 121 L C 1.662 178.436 176.870 -0.161 0.000 1.092 121 L CA 1.735 56.444 54.840 -0.217 0.000 0.759 121 L CB -0.466 41.343 42.059 -0.417 0.000 0.903 121 L HN 0.458 nan 8.230 nan 0.000 0.435 122 Y N -0.589 119.716 120.300 0.008 0.000 2.493 122 Y HA 0.202 4.748 4.550 -0.005 0.000 0.275 122 Y C 1.182 177.126 175.900 0.074 0.000 1.183 122 Y CA -0.028 58.133 58.100 0.101 0.000 1.258 122 Y CB -0.372 38.151 38.460 0.105 0.000 1.108 122 Y HN 0.365 nan 8.280 nan 0.000 0.521 123 N N 0.648 119.426 118.700 0.130 0.000 2.735 123 N HA -0.211 4.525 4.740 -0.005 0.000 0.248 123 N C -1.460 174.111 175.510 0.103 0.000 1.083 123 N CA 0.552 53.655 53.050 0.090 0.000 0.703 123 N CB -1.317 37.212 38.487 0.070 0.000 1.005 123 N HN 0.364 nan 8.380 nan 0.000 0.550 124 L N -0.367 120.932 121.223 0.126 0.000 2.341 124 L HA 0.693 5.030 4.340 -0.005 0.000 0.267 124 L C 0.283 177.216 176.870 0.106 0.000 1.009 124 L CA -0.759 54.156 54.840 0.124 0.000 0.819 124 L CB 2.097 44.259 42.059 0.171 0.000 1.323 124 L HN 0.292 nan 8.230 nan 0.000 0.425 125 S N 0.686 116.444 115.700 0.096 0.000 2.599 125 S HA 0.896 5.363 4.470 -0.005 0.000 0.287 125 S C -0.735 173.914 174.600 0.081 0.000 1.105 125 S CA -0.761 57.480 58.200 0.068 0.000 0.899 125 S CB 2.218 65.442 63.200 0.041 0.000 1.100 125 S HN 0.540 nan 8.310 nan 0.000 0.482 126 V N -1.335 118.605 119.914 0.043 0.000 3.007 126 V HA 0.796 4.912 4.120 -0.005 0.000 0.311 126 V C -0.976 175.119 176.094 0.002 0.000 1.120 126 V CA -1.139 61.180 62.300 0.030 0.000 0.980 126 V CB 1.492 33.299 31.823 -0.027 0.000 1.033 126 V HN 1.039 nan 8.190 nan 0.000 0.429 127 D N 1.167 121.568 120.400 0.001 0.000 2.433 127 D HA 0.169 4.806 4.640 -0.005 0.000 0.255 127 D C 1.104 177.397 176.300 -0.013 0.000 1.226 127 D CA 0.176 54.174 54.000 -0.004 0.000 1.015 127 D CB 0.802 41.602 40.800 0.000 0.000 1.091 127 D HN 0.798 nan 8.370 nan 0.000 0.527 128 Q N -0.363 119.431 119.800 -0.009 0.000 2.077 128 Q HA -0.263 4.074 4.340 -0.005 0.000 0.206 128 Q C 1.338 177.352 176.000 0.023 0.000 0.989 128 Q CA 1.894 57.693 55.803 -0.007 0.000 0.853 128 Q CB -0.100 28.630 28.738 -0.014 0.000 0.907 128 Q HN 0.447 nan 8.270 nan 0.000 0.418 129 N N 0.279 119.013 118.700 0.056 0.000 2.244 129 N HA -0.143 4.593 4.740 -0.005 0.000 0.183 129 N C 1.688 177.240 175.510 0.069 0.000 1.016 129 N CA 0.840 53.988 53.050 0.162 0.000 0.866 129 N CB -0.277 38.315 38.487 0.174 0.000 0.980 129 N HN 0.252 nan 8.380 nan 0.000 0.430 130 L N 0.970 122.176 121.223 -0.027 0.000 2.109 130 L HA 0.037 4.374 4.340 -0.005 0.000 0.207 130 L C 1.995 178.758 176.870 -0.179 0.000 1.086 130 L CA 1.027 55.795 54.840 -0.121 0.000 0.760 130 L CB -0.848 41.159 42.059 -0.088 0.000 0.910 130 L HN 0.036 nan 8.230 nan 0.000 0.437 131 L N -1.082 120.070 121.223 -0.117 0.000 2.046 131 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 131 L C 2.332 179.125 176.870 -0.130 0.000 1.077 131 L CA 1.906 56.665 54.840 -0.134 0.000 0.747 131 L CB -1.022 40.990 42.059 -0.078 0.000 0.896 131 L HN 0.363 nan 8.230 nan 0.000 0.432 132 F N 0.371 120.171 119.950 -0.251 0.000 2.134 132 F HA -0.192 4.332 4.527 -0.006 0.000 0.299 132 F C 2.282 177.857 175.800 -0.375 0.000 1.097 132 F CA 1.845 59.653 58.000 -0.320 0.000 1.264 132 F CB -0.247 38.496 39.000 -0.429 0.000 1.001 132 F HN 0.050 nan 8.300 nan 0.000 0.479 133 K N 0.202 120.293 120.400 -0.515 0.000 2.057 133 K HA -0.111 4.205 4.320 -0.005 0.000 0.206 133 K C 2.139 178.518 176.600 -0.368 0.000 1.050 133 K CA 1.631 57.439 56.287 -0.799 0.000 0.935 133 K CB -0.375 31.539 32.500 -0.976 0.000 0.715 133 K HN 0.335 nan 8.250 nan 0.000 0.439 134 L N 0.863 121.897 121.223 -0.314 0.000 2.017 134 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 134 L C 2.764 179.524 176.870 -0.184 0.000 1.073 134 L CA 1.783 56.474 54.840 -0.248 0.000 0.745 134 L CB -0.996 40.836 42.059 -0.377 0.000 0.894 134 L HN 0.401 nan 8.230 nan 0.000 0.432 135 T N -4.624 109.797 114.554 -0.222 0.000 2.821 135 T HA -0.116 4.231 4.350 -0.005 0.000 0.267 135 T C 2.028 176.618 174.700 -0.182 0.000 1.046 135 T CA 1.308 63.299 62.100 -0.181 0.000 1.139 135 T CB -0.342 68.419 68.868 -0.178 0.000 0.871 135 T HN 0.129 nan 8.240 nan 0.000 0.454 136 S N 1.805 117.330 115.700 -0.292 0.000 2.368 136 S HA 0.080 4.546 4.470 -0.005 0.000 0.225 136 S C 2.626 177.232 174.600 0.011 0.000 1.030 136 S CA 0.971 59.055 58.200 -0.194 0.000 0.999 136 S CB -0.874 62.138 63.200 -0.313 0.000 0.844 136 S HN 0.761 nan 8.310 nan 0.000 0.459 137 A N 1.144 124.010 122.820 0.076 0.000 1.948 137 A HA -0.100 4.217 4.320 -0.005 0.000 0.220 137 A C 2.305 179.909 177.584 0.034 0.000 1.177 137 A CA 1.705 53.805 52.037 0.105 0.000 0.636 137 A CB -0.953 18.129 19.000 0.137 0.000 0.815 137 A HN 0.360 nan 8.150 nan 0.000 0.449 138 V N 0.140 120.054 119.914 -0.000 0.000 2.255 138 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 138 V C 2.563 178.653 176.094 -0.007 0.000 1.051 138 V CA 2.077 64.373 62.300 -0.005 0.000 1.018 138 V CB -0.832 30.979 31.823 -0.021 0.000 0.641 138 V HN 0.590 nan 8.190 nan 0.000 0.445 139 L N -0.811 120.401 121.223 -0.019 0.000 2.093 139 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 139 L C 2.433 179.296 176.870 -0.011 0.000 1.085 139 L CA 1.349 56.178 54.840 -0.019 0.000 0.755 139 L CB -0.578 41.462 42.059 -0.032 0.000 0.904 139 L HN 0.308 nan 8.230 nan 0.000 0.435 140 L N -0.196 121.026 121.223 -0.000 0.000 2.046 140 L HA -0.219 4.117 4.340 -0.005 0.000 0.208 140 L C 2.594 179.455 176.870 -0.015 0.000 1.077 140 L CA 1.440 56.274 54.840 -0.010 0.000 0.747 140 L CB -0.487 41.567 42.059 -0.009 0.000 0.896 140 L HN 0.203 nan 8.230 nan 0.000 0.432 141 K N 0.408 120.806 120.400 -0.002 0.000 2.209 141 K HA -0.165 4.151 4.320 -0.005 0.000 0.204 141 K C 1.810 178.410 176.600 -0.000 0.000 1.048 141 K CA 1.295 57.584 56.287 0.002 0.000 0.940 141 K CB -0.058 32.450 32.500 0.014 0.000 0.729 141 K HN 0.407 nan 8.250 nan 0.000 0.451 142 R N -0.430 120.069 120.500 -0.002 0.000 2.356 142 R HA 0.166 4.503 4.340 -0.005 0.000 0.234 142 R C 0.633 176.930 176.300 -0.006 0.000 0.929 142 R CA 0.484 56.584 56.100 -0.001 0.000 1.084 142 R CB 0.025 30.326 30.300 0.001 0.000 1.105 142 R HN 0.046 nan 8.270 nan 0.000 0.515 143 G N 1.492 110.285 108.800 -0.012 0.000 2.246 143 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.273 143 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.273 143 G C -0.578 174.312 174.900 -0.018 0.000 1.055 143 G CA 0.399 45.489 45.100 -0.017 0.000 0.851 143 G HN 0.623 nan 8.290 nan 0.000 0.500 144 D N -0.336 120.052 120.400 -0.021 0.000 2.443 144 D HA 0.310 4.946 4.640 -0.005 0.000 0.239 144 D C 1.538 177.819 176.300 -0.031 0.000 1.136 144 D CA 0.456 54.442 54.000 -0.023 0.000 0.879 144 D CB 0.435 41.218 40.800 -0.027 0.000 1.195 144 D HN 0.350 nan 8.370 nan 0.000 0.443 145 N N 1.581 120.264 118.700 -0.027 0.000 2.276 145 N HA 0.164 4.901 4.740 -0.005 0.000 0.212 145 N C 0.310 175.793 175.510 -0.045 0.000 1.127 145 N CA -0.644 52.387 53.050 -0.031 0.000 0.834 145 N CB 0.732 39.211 38.487 -0.014 0.000 1.014 145 N HN 0.246 nan 8.380 nan 0.000 0.491 146 G N -0.759 108.012 108.800 -0.049 0.000 2.502 146 G HA2 0.345 4.302 3.960 -0.005 0.000 0.305 146 G HA3 0.345 4.302 3.960 -0.005 0.000 0.305 146 G C 0.645 175.515 174.900 -0.049 0.000 1.190 146 G CA -0.333 44.736 45.100 -0.051 0.000 0.933 146 G HN 0.244 nan 8.290 nan 0.000 0.503 147 S N -0.617 115.078 115.700 -0.009 0.000 2.528 147 S HA -0.014 4.452 4.470 -0.005 0.000 0.219 147 S C 1.558 176.232 174.600 0.123 0.000 0.985 147 S CA 1.017 59.244 58.200 0.045 0.000 0.914 147 S CB -0.114 63.178 63.200 0.153 0.000 0.776 147 S HN 0.626 nan 8.310 nan 0.000 0.526 148 M N -0.808 118.836 119.600 0.074 0.000 2.990 148 M HA -0.151 4.325 4.480 -0.005 0.000 0.206 148 M C 1.206 177.483 176.300 -0.037 0.000 0.594 148 M CA 0.931 56.271 55.300 0.067 0.000 0.787 148 M CB -2.612 30.092 32.600 0.174 0.000 2.812 148 M HN 0.503 nan 8.290 nan 0.000 0.300 149 G N 1.684 110.444 108.800 -0.067 0.000 2.442 149 G HA2 -0.234 3.722 3.960 -0.005 0.000 0.219 149 G HA3 -0.234 3.722 3.960 -0.005 0.000 0.219 149 G C 1.012 175.717 174.900 -0.325 0.000 1.141 149 G CA 1.552 46.432 45.100 -0.367 0.000 0.763 149 G HN 0.742 nan 8.290 nan 0.000 0.554 150 D N 1.099 121.422 120.400 -0.127 0.000 2.144 150 D HA -0.127 4.509 4.640 -0.005 0.000 0.199 150 D C 2.477 178.687 176.300 -0.150 0.000 0.984 150 D CA 0.634 54.542 54.000 -0.152 0.000 0.834 150 D CB -0.775 39.992 40.800 -0.055 0.000 0.955 150 D HN 0.399 nan 8.370 nan 0.000 0.465 151 L N 0.519 121.689 121.223 -0.089 0.000 2.093 151 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 151 L C 2.911 179.796 176.870 0.025 0.000 1.085 151 L CA 1.121 55.945 54.840 -0.027 0.000 0.755 151 L CB -0.569 41.466 42.059 -0.040 0.000 0.904 151 L HN 0.065 nan 8.230 nan 0.000 0.435 152 A N -0.618 122.150 122.820 -0.087 0.000 1.883 152 A HA -0.297 4.019 4.320 -0.005 0.000 0.217 152 A C 2.518 179.922 177.584 -0.300 0.000 1.186 152 A CA 1.992 53.783 52.037 -0.409 0.000 0.624 152 A CB -1.296 17.113 19.000 -0.984 0.000 0.822 152 A HN 0.588 nan 8.150 nan 0.000 0.444 153 C N -0.459 118.657 119.300 -0.307 0.000 2.453 153 C HA -0.020 4.437 4.460 -0.005 0.000 0.277 153 C C 2.562 177.432 174.990 -0.200 0.000 1.262 153 C CA 1.092 59.947 59.018 -0.271 0.000 1.718 153 C CB -1.368 26.172 27.740 -0.333 0.000 2.031 153 C HN 0.581 nan 8.230 nan 0.000 0.480 154 I N 1.480 121.948 120.570 -0.170 0.000 2.394 154 I HA -0.109 4.058 4.170 -0.005 0.000 0.251 154 I C 2.848 178.910 176.117 -0.093 0.000 1.136 154 I CA 1.403 62.626 61.300 -0.128 0.000 1.425 154 I CB -0.533 37.398 38.000 -0.115 0.000 1.079 154 I HN 0.434 nan 8.210 nan 0.000 0.425 155 A N 0.747 123.517 122.820 -0.083 0.000 1.898 155 A HA -0.089 4.228 4.320 -0.005 0.000 0.216 155 A C 2.480 180.023 177.584 -0.068 0.000 1.181 155 A CA 1.799 53.801 52.037 -0.058 0.000 0.620 155 A CB -0.629 18.358 19.000 -0.021 0.000 0.819 155 A HN 0.417 nan 8.150 nan 0.000 0.442 156 A N -1.589 121.173 122.820 -0.097 0.000 2.021 156 A HA 0.206 4.523 4.320 -0.005 0.000 0.216 156 A C 0.935 178.468 177.584 -0.084 0.000 1.163 156 A CA 1.111 53.093 52.037 -0.092 0.000 0.676 156 A CB -0.325 18.604 19.000 -0.118 0.000 0.818 156 A HN 0.654 nan 8.150 nan 0.000 0.453 157 E N -0.456 119.686 120.200 -0.097 0.000 2.210 157 E HA -0.226 4.121 4.350 -0.005 0.000 0.201 157 E C -0.828 175.715 176.600 -0.094 0.000 1.339 157 E CA 0.693 57.041 56.400 -0.086 0.000 0.699 157 E CB -1.092 28.590 29.700 -0.031 0.000 1.126 157 E HN 0.592 nan 8.360 nan 0.000 0.355 158 D N -0.425 119.892 120.400 -0.138 0.000 2.692 158 D HA 0.268 4.905 4.640 -0.005 0.000 0.290 158 D C -1.608 174.555 176.300 -0.228 0.000 1.281 158 D CA -0.693 53.218 54.000 -0.148 0.000 0.804 158 D CB 0.885 41.616 40.800 -0.115 0.000 1.331 158 D HN 0.095 nan 8.370 nan 0.000 0.432 159 L N 2.207 123.274 121.223 -0.260 0.000 2.315 159 L HA 0.509 4.846 4.340 -0.005 0.000 0.283 159 L C -0.627 176.076 176.870 -0.279 0.000 1.089 159 L CA -0.107 54.497 54.840 -0.394 0.000 0.833 159 L CB 0.239 42.026 42.059 -0.455 0.000 1.170 159 L HN 0.257 nan 8.230 nan 0.000 0.442 160 V N 3.510 123.257 119.914 -0.279 0.000 2.864 160 V HA 0.619 4.736 4.120 -0.005 0.000 0.314 160 V C -0.727 175.294 176.094 -0.121 0.000 1.073 160 V CA -1.112 61.083 62.300 -0.174 0.000 0.956 160 V CB 1.795 33.523 31.823 -0.160 0.000 1.023 160 V HN 0.749 nan 8.190 nan 0.000 0.435 161 L N 4.236 125.428 121.223 -0.050 0.000 2.265 161 L HA 0.609 4.946 4.340 -0.005 0.000 0.289 161 L C -0.995 175.916 176.870 0.067 0.000 1.033 161 L CA -0.348 54.493 54.840 0.002 0.000 0.814 161 L CB 0.839 42.898 42.059 -0.001 0.000 1.203 161 L HN 0.870 nan 8.230 nan 0.000 0.423 162 Y N 4.351 124.619 120.300 -0.055 0.000 2.352 162 Y HA 0.507 5.054 4.550 -0.006 0.000 0.339 162 Y C -0.679 175.238 175.900 0.027 0.000 0.992 162 Y CA -0.609 57.467 58.100 -0.040 0.000 1.100 162 Y CB 1.241 39.657 38.460 -0.072 0.000 1.192 162 Y HN 0.758 nan 8.280 nan 0.000 0.458 163 Q N 5.084 124.622 119.800 -0.438 0.000 2.348 163 Q HA 0.434 4.771 4.340 -0.005 0.000 0.265 163 Q C -0.711 174.856 176.000 -0.721 0.000 0.998 163 Q CA -0.783 54.767 55.803 -0.422 0.000 0.831 163 Q CB 0.995 29.657 28.738 -0.127 0.000 1.251 163 Q HN 0.885 nan 8.270 nan 0.000 0.456 164 S N 3.357 118.622 115.700 -0.724 0.000 2.584 164 S HA 0.392 4.859 4.470 -0.005 0.000 0.270 164 S C -0.064 174.548 174.600 0.020 0.000 1.346 164 S CA -0.604 57.331 58.200 -0.443 0.000 1.018 164 S CB 0.265 63.317 63.200 -0.247 0.000 0.899 164 S HN 0.479 nan 8.310 nan 0.000 0.542 165 F N -0.842 119.207 119.950 0.165 0.000 2.572 165 F HA 0.630 5.154 4.527 -0.005 0.000 0.342 165 F C -0.064 175.784 175.800 0.081 0.000 1.064 165 F CA -1.593 56.524 58.000 0.194 0.000 1.008 165 F CB 0.403 39.657 39.000 0.423 0.000 1.303 165 F HN 0.463 nan 8.300 nan 0.000 0.492 166 D N 1.060 121.583 120.400 0.206 0.000 2.374 166 D HA 0.177 4.814 4.640 -0.005 0.000 0.240 166 D C 0.840 177.115 176.300 -0.042 0.000 1.229 166 D CA 0.068 54.062 54.000 -0.009 0.000 0.895 166 D CB 0.755 41.541 40.800 -0.024 0.000 1.046 166 D HN 0.630 nan 8.370 nan 0.000 0.498 167 R N 2.383 122.745 120.500 -0.230 0.000 2.092 167 R HA -0.141 4.196 4.340 -0.005 0.000 0.231 167 R C 2.033 178.238 176.300 -0.157 0.000 1.119 167 R CA 0.960 56.950 56.100 -0.182 0.000 0.970 167 R CB -0.027 30.108 30.300 -0.276 0.000 0.864 167 R HN 0.526 nan 8.270 nan 0.000 0.440 168 Q N 1.359 121.066 119.800 -0.155 0.000 2.124 168 Q HA -0.212 4.125 4.340 -0.005 0.000 0.202 168 Q C 2.050 177.914 176.000 -0.226 0.000 0.977 168 Q CA 1.630 57.345 55.803 -0.147 0.000 0.850 168 Q CB 0.089 28.766 28.738 -0.102 0.000 0.901 168 Q HN 0.205 nan 8.270 nan 0.000 0.429 169 K N -0.439 119.779 120.400 -0.302 0.000 2.002 169 K HA -0.125 4.192 4.320 -0.005 0.000 0.209 169 K C 1.901 177.872 176.600 -1.048 0.000 1.048 169 K CA 1.525 57.499 56.287 -0.522 0.000 0.930 169 K CB 0.004 32.223 32.500 -0.468 0.000 0.714 169 K HN 0.121 nan 8.250 nan 0.000 0.438 170 V N 1.354 120.634 119.914 -1.056 0.000 2.490 170 V HA -0.202 3.914 4.120 -0.005 0.000 0.250 170 V C 2.413 178.163 176.094 -0.573 0.000 1.061 170 V CA 1.840 63.418 62.300 -1.204 0.000 1.064 170 V CB -0.647 30.489 31.823 -1.145 0.000 0.670 170 V HN 0.490 nan 8.190 nan 0.000 0.461 171 A N 0.116 122.723 122.820 -0.355 0.000 1.930 171 A HA -0.051 4.265 4.320 -0.005 0.000 0.217 171 A C 2.420 179.936 177.584 -0.113 0.000 1.175 171 A CA 1.846 53.780 52.037 -0.172 0.000 0.627 171 A CB -0.620 18.310 19.000 -0.117 0.000 0.815 171 A HN 0.552 nan 8.150 nan 0.000 0.443 172 A N -1.034 121.693 122.820 -0.156 0.000 1.930 172 A HA -0.106 4.211 4.320 -0.005 0.000 0.217 172 A C 1.944 179.599 177.584 0.117 0.000 1.175 172 A CA 1.405 53.424 52.037 -0.030 0.000 0.627 172 A CB -0.746 18.234 19.000 -0.034 0.000 0.815 172 A HN 0.728 nan 8.150 nan 0.000 0.443 173 W N 0.027 121.282 121.300 -0.074 0.000 2.358 173 W HA -0.023 4.634 4.660 -0.005 0.000 0.303 173 W C 1.971 178.462 176.519 -0.046 0.000 1.208 173 W CA 0.514 57.819 57.345 -0.067 0.000 1.274 173 W CB -1.416 27.976 29.460 -0.113 0.000 1.138 173 W HN 0.253 nan 8.180 nan 0.000 0.515 174 L N 0.481 121.803 121.223 0.165 0.000 2.201 174 L HA -0.183 4.154 4.340 -0.005 0.000 0.212 174 L C 2.398 179.315 176.870 0.078 0.000 1.105 174 L CA 1.873 56.776 54.840 0.105 0.000 0.775 174 L CB -0.754 41.337 42.059 0.052 0.000 0.913 174 L HN 0.115 nan 8.230 nan 0.000 0.440 175 E N -0.644 119.594 120.200 0.064 0.000 2.299 175 E HA -0.132 4.215 4.350 -0.005 0.000 0.193 175 E C 1.392 178.026 176.600 0.056 0.000 0.998 175 E CA 0.599 57.028 56.400 0.048 0.000 0.851 175 E CB 0.119 29.837 29.700 0.031 0.000 0.795 175 E HN 0.401 nan 8.360 nan 0.000 0.492 176 E N 0.532 120.778 120.200 0.077 0.000 2.447 176 E HA 0.189 4.536 4.350 -0.005 0.000 0.204 176 E C -0.048 176.587 176.600 0.058 0.000 0.977 176 E CA 0.327 56.767 56.400 0.066 0.000 0.950 176 E CB 0.757 30.503 29.700 0.076 0.000 0.975 176 E HN 0.363 nan 8.360 nan 0.000 0.496 177 E N 1.593 121.837 120.200 0.072 0.000 2.359 177 E HA 0.208 4.555 4.350 -0.005 0.000 0.266 177 E C -0.304 176.333 176.600 0.062 0.000 0.920 177 E CA -0.946 55.484 56.400 0.051 0.000 0.788 177 E CB 1.125 30.841 29.700 0.027 0.000 1.279 177 E HN 0.000 nan 8.360 nan 0.000 0.438 178 N N 1.639 120.368 118.700 0.048 0.000 2.479 178 N HA -0.057 4.680 4.740 -0.005 0.000 0.257 178 N C 0.701 176.262 175.510 0.085 0.000 1.232 178 N CA -0.162 52.922 53.050 0.058 0.000 0.920 178 N CB 1.235 39.747 38.487 0.041 0.000 1.105 178 N HN 0.427 nan 8.380 nan 0.000 0.444 179 L N 2.418 123.702 121.223 0.102 0.000 2.043 179 L HA -0.177 4.160 4.340 -0.005 0.000 0.212 179 L C 2.407 179.374 176.870 0.161 0.000 1.075 179 L CA 2.179 57.105 54.840 0.144 0.000 0.752 179 L CB -1.152 40.997 42.059 0.150 0.000 0.891 179 L HN 0.799 nan 8.230 nan 0.000 0.432 180 A N -1.755 121.139 122.820 0.123 0.000 1.883 180 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 180 A C 2.271 179.918 177.584 0.105 0.000 1.186 180 A CA 2.392 54.498 52.037 0.114 0.000 0.624 180 A CB -1.248 17.791 19.000 0.065 0.000 0.822 180 A HN 0.509 nan 8.150 nan 0.000 0.444 181 T N -0.185 114.415 114.554 0.075 0.000 2.684 181 T HA -0.142 4.205 4.350 -0.005 0.000 0.267 181 T C 1.886 176.633 174.700 0.078 0.000 1.036 181 T CA 1.717 63.844 62.100 0.044 0.000 1.148 181 T CB -0.517 68.354 68.868 0.005 0.000 0.863 181 T HN 0.172 nan 8.240 nan 0.000 0.436 182 V N 1.537 121.537 119.914 0.145 0.000 2.343 182 V HA -0.111 4.006 4.120 -0.005 0.000 0.247 182 V C 2.493 178.880 176.094 0.487 0.000 1.051 182 V CA 1.443 63.913 62.300 0.283 0.000 1.036 182 V CB -0.733 31.284 31.823 0.324 0.000 0.654 182 V HN 0.445 nan 8.190 nan 0.000 0.451 183 L N -0.266 121.170 121.223 0.356 0.000 2.131 183 L HA -0.162 4.174 4.340 -0.005 0.000 0.210 183 L C 2.434 179.403 176.870 0.165 0.000 1.092 183 L CA 1.510 56.511 54.840 0.268 0.000 0.759 183 L CB -0.579 41.589 42.059 0.182 0.000 0.903 183 L HN 0.412 nan 8.230 nan 0.000 0.435 184 E N -0.323 119.965 120.200 0.147 0.000 2.427 184 E HA -0.010 4.337 4.350 -0.005 0.000 0.196 184 E C 0.570 177.221 176.600 0.085 0.000 1.028 184 E CA 0.008 56.458 56.400 0.084 0.000 0.864 184 E CB 0.229 29.962 29.700 0.055 0.000 0.813 184 E HN 0.428 nan 8.360 nan 0.000 0.514 185 R N 1.359 121.956 120.500 0.162 0.000 2.560 185 R HA 0.099 4.436 4.340 -0.005 0.000 0.270 185 R C 0.025 176.484 176.300 0.266 0.000 1.074 185 R CA -0.464 55.728 56.100 0.153 0.000 1.140 185 R CB 0.524 30.859 30.300 0.057 0.000 1.073 185 R HN -0.048 nan 8.270 nan 0.000 0.527 186 D N 0.864 121.375 120.400 0.184 0.000 2.325 186 D HA -0.032 4.605 4.640 -0.005 0.000 0.251 186 D C 0.117 176.651 176.300 0.390 0.000 1.196 186 D CA -0.130 53.960 54.000 0.150 0.000 0.866 186 D CB 0.522 41.353 40.800 0.052 0.000 1.101 186 D HN 0.421 nan 8.370 nan 0.000 0.476 187 W N 2.730 124.055 121.300 0.042 0.000 2.584 187 W HA 0.155 4.811 4.660 -0.006 0.000 0.264 187 W C 1.841 178.433 176.519 0.122 0.000 1.264 187 W CA 0.671 58.106 57.345 0.150 0.000 1.306 187 W CB -0.294 29.239 29.460 0.121 0.000 1.110 187 W HN 0.729 nan 8.180 nan 0.000 0.606 188 G N -0.297 108.610 108.800 0.179 0.000 2.130 188 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.216 188 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.216 188 G C -0.178 174.850 174.900 0.213 0.000 0.999 188 G CA -0.153 45.037 45.100 0.151 0.000 0.686 188 G HN 0.230 nan 8.290 nan 0.000 0.515 189 F N -0.312 119.793 119.950 0.258 0.000 2.518 189 F HA 0.931 5.454 4.527 -0.005 0.000 0.338 189 F C 0.136 175.984 175.800 0.080 0.000 1.065 189 F CA -1.612 56.528 58.000 0.232 0.000 1.012 189 F CB 1.738 41.030 39.000 0.487 0.000 1.297 189 F HN 0.316 nan 8.300 nan 0.000 0.489 190 S N 0.834 116.722 115.700 0.312 0.000 2.572 190 S HA 0.748 5.215 4.470 -0.005 0.000 0.274 190 S C -1.446 173.279 174.600 0.209 0.000 1.150 190 S CA -0.619 57.674 58.200 0.156 0.000 0.944 190 S CB 0.750 63.969 63.200 0.033 0.000 1.071 190 S HN 0.650 nan 8.310 nan 0.000 0.479 191 I N 4.050 124.705 120.570 0.141 0.000 2.468 191 I HA 0.460 4.627 4.170 -0.005 0.000 0.285 191 I C -0.502 175.620 176.117 0.008 0.000 1.039 191 I CA -0.435 60.900 61.300 0.058 0.000 1.074 191 I CB 2.010 39.975 38.000 -0.058 0.000 1.228 191 I HN 0.666 nan 8.210 nan 0.000 0.436 192 S N 4.520 120.216 115.700 -0.006 0.000 2.546 192 S HA 0.427 4.894 4.470 -0.005 0.000 0.274 192 S C -0.904 173.670 174.600 -0.042 0.000 1.121 192 S CA -0.872 57.314 58.200 -0.023 0.000 0.887 192 S CB 2.163 65.355 63.200 -0.013 0.000 1.094 192 S HN 0.658 nan 8.310 nan 0.000 0.474 193 Q N 1.183 120.955 119.800 -0.047 0.000 2.364 193 Q HA 0.446 4.783 4.340 -0.005 0.000 0.267 193 Q C -1.309 174.659 176.000 -0.052 0.000 0.999 193 Q CA -0.263 55.504 55.803 -0.060 0.000 0.886 193 Q CB 0.682 29.390 28.738 -0.050 0.000 1.243 193 Q HN 0.654 nan 8.270 nan 0.000 0.415 194 V N 4.340 124.211 119.914 -0.071 0.000 2.444 194 V HA 0.292 4.409 4.120 -0.005 0.000 0.294 194 V C -0.711 175.356 176.094 -0.044 0.000 1.022 194 V CA -0.697 61.573 62.300 -0.049 0.000 0.850 194 V CB 1.626 33.414 31.823 -0.059 0.000 0.992 194 V HN 0.661 nan 8.190 nan 0.000 0.426 195 K N 7.124 127.516 120.400 -0.014 0.000 2.389 195 K HA 0.595 4.911 4.320 -0.005 0.000 0.261 195 K C -2.806 173.812 176.600 0.029 0.000 1.014 195 K CA -2.130 54.157 56.287 0.001 0.000 0.920 195 K CB 1.487 33.987 32.500 0.001 0.000 1.149 195 K HN 0.310 nan 8.250 nan 0.000 0.444 196 P HA 0.061 nan 4.420 nan 0.000 0.268 196 P C -0.262 177.081 177.300 0.071 0.000 1.205 196 P CA -0.177 62.976 63.100 0.090 0.000 0.771 196 P CB 0.847 32.634 31.700 0.145 0.000 0.858 197 T N -0.353 114.240 114.554 0.065 0.000 3.215 197 T HA 0.421 4.768 4.350 -0.005 0.000 0.271 197 T C 0.244 174.978 174.700 0.056 0.000 1.012 197 T CA -0.353 61.777 62.100 0.050 0.000 0.899 197 T CB -0.927 67.961 68.868 0.033 0.000 1.089 197 T HN 0.354 nan 8.240 nan 0.000 0.552 198 L N -2.797 118.476 121.223 0.084 0.000 2.393 198 L HA 0.817 5.154 4.340 -0.005 0.000 0.260 198 L C -0.954 175.992 176.870 0.126 0.000 1.002 198 L CA -1.246 53.651 54.840 0.095 0.000 0.818 198 L CB 1.884 44.001 42.059 0.097 0.000 1.369 198 L HN -0.254 nan 8.230 nan 0.000 0.412 199 E N 1.570 121.839 120.200 0.116 0.000 2.354 199 E HA 0.458 4.805 4.350 -0.005 0.000 0.269 199 E C -0.579 176.102 176.600 0.136 0.000 1.036 199 E CA 0.029 56.491 56.400 0.104 0.000 0.876 199 E CB 1.689 31.433 29.700 0.072 0.000 1.009 199 E HN 0.895 nan 8.360 nan 0.000 0.416 200 C N 0.251 119.593 119.300 0.069 0.000 3.289 200 C HA 0.359 4.816 4.460 -0.005 0.000 0.354 200 C C -1.308 173.645 174.990 -0.062 0.000 1.201 200 C CA -1.221 57.771 59.018 -0.043 0.000 1.199 200 C CB 1.186 28.860 27.740 -0.111 0.000 1.511 200 C HN 0.543 nan 8.230 nan 0.000 0.506 201 D N 1.582 121.892 120.400 -0.150 0.000 2.198 201 D HA 0.496 5.132 4.640 -0.005 0.000 0.245 201 D C -0.889 175.372 176.300 -0.065 0.000 1.079 201 D CA 0.212 54.151 54.000 -0.102 0.000 0.854 201 D CB 1.596 42.304 40.800 -0.154 0.000 1.148 201 D HN 0.586 nan 8.370 nan 0.000 0.456 202 F N 3.452 123.326 119.950 -0.127 0.000 2.411 202 F HA 0.424 4.947 4.527 -0.006 0.000 0.352 202 F C -1.432 174.336 175.800 -0.054 0.000 1.123 202 F CA -0.899 57.058 58.000 -0.072 0.000 1.044 202 F CB 0.426 39.502 39.000 0.126 0.000 1.135 202 F HN 0.148 nan 8.300 nan 0.000 0.461 203 L N 6.577 127.569 121.223 -0.385 0.000 2.346 203 L HA 0.714 5.051 4.340 -0.005 0.000 0.274 203 L C -1.023 175.713 176.870 -0.224 0.000 1.007 203 L CA -1.330 53.298 54.840 -0.352 0.000 0.818 203 L CB 2.026 43.937 42.059 -0.247 0.000 1.284 203 L HN 0.298 nan 8.230 nan 0.000 0.424 204 V N 1.128 120.980 119.914 -0.102 0.000 2.378 204 V HA 0.571 4.688 4.120 -0.005 0.000 0.288 204 V C 0.351 176.499 176.094 0.089 0.000 1.016 204 V CA -0.484 61.819 62.300 0.004 0.000 0.840 204 V CB 1.561 33.354 31.823 -0.050 0.000 0.994 204 V HN 0.883 nan 8.190 nan 0.000 0.431 205 G N 3.660 112.376 108.800 -0.141 0.000 2.384 205 G HA2 0.439 4.396 3.960 -0.005 0.000 0.316 205 G HA3 0.439 4.396 3.960 -0.005 0.000 0.316 205 G C -1.354 173.445 174.900 -0.168 0.000 1.160 205 G CA -0.420 44.395 45.100 -0.474 0.000 0.936 205 G HN 0.647 nan 8.290 nan 0.000 0.455 206 W N 3.911 125.071 121.300 -0.234 0.000 2.338 206 W HA 0.439 5.096 4.660 -0.004 0.000 0.307 206 W C 1.273 177.711 176.519 -0.135 0.000 1.167 206 W CA -1.026 56.234 57.345 -0.141 0.000 1.208 206 W CB 1.427 30.836 29.460 -0.086 0.000 1.228 206 W HN 0.539 nan 8.180 nan 0.000 0.499 207 T N 1.191 115.620 114.554 -0.207 0.000 3.129 207 T HA 0.044 4.391 4.350 -0.005 0.000 0.251 207 T C 0.877 175.215 174.700 -0.603 0.000 1.117 207 T CA 0.330 62.225 62.100 -0.342 0.000 1.034 207 T CB -0.256 68.514 68.868 -0.164 0.000 0.968 207 T HN 0.609 nan 8.240 nan 0.000 0.526 208 K N 1.270 120.862 120.400 -1.346 0.000 3.088 208 K HA -0.161 4.156 4.320 -0.005 0.000 0.273 208 K C -0.880 175.454 176.600 -0.443 0.000 1.111 208 K CA 1.214 56.703 56.287 -1.330 0.000 0.803 208 K CB -1.601 30.259 32.500 -1.068 0.000 1.226 208 K HN 0.829 nan 8.250 nan 0.000 0.485 209 E N 0.432 120.516 120.200 -0.195 0.000 2.186 209 E HA 0.343 4.690 4.350 -0.005 0.000 0.255 209 E C -0.236 176.405 176.600 0.067 0.000 0.881 209 E CA -0.945 55.424 56.400 -0.051 0.000 0.752 209 E CB 1.681 31.347 29.700 -0.056 0.000 1.176 209 E HN -0.107 nan 8.360 nan 0.000 0.421 210 V N 2.293 122.263 119.914 0.093 0.000 2.540 210 V HA 0.256 4.372 4.120 -0.005 0.000 0.297 210 V C 0.311 176.445 176.094 0.067 0.000 1.024 210 V CA 0.138 62.505 62.300 0.111 0.000 1.105 210 V CB 0.536 32.409 31.823 0.084 0.000 0.938 210 V HN 0.818 nan 8.190 nan 0.000 0.482 211 A N 5.409 128.266 122.820 0.060 0.000 2.319 211 A HA 0.704 5.020 4.320 -0.005 0.000 0.310 211 A C -0.636 176.937 177.584 -0.019 0.000 1.152 211 A CA -0.552 51.504 52.037 0.032 0.000 0.783 211 A CB 1.344 20.369 19.000 0.041 0.000 1.184 211 A HN 0.638 nan 8.150 nan 0.000 0.474 212 V N 3.645 123.518 119.914 -0.069 0.000 2.405 212 V HA 0.075 4.192 4.120 -0.005 0.000 0.264 212 V C 1.417 177.412 176.094 -0.165 0.000 1.048 212 V CA 0.420 62.584 62.300 -0.227 0.000 0.966 212 V CB 0.359 31.788 31.823 -0.658 0.000 1.015 212 V HN 1.044 nan 8.190 nan 0.000 0.477 213 S N 3.926 119.549 115.700 -0.129 0.000 2.359 213 S HA -0.223 4.243 4.470 -0.005 0.000 0.223 213 S C 2.210 176.771 174.600 -0.064 0.000 1.039 213 S CA 2.015 60.161 58.200 -0.090 0.000 1.042 213 S CB -0.241 62.904 63.200 -0.092 0.000 0.915 213 S HN 1.031 nan 8.310 nan 0.000 0.439 214 S N 1.341 116.993 115.700 -0.081 0.000 2.399 214 S HA -0.173 4.294 4.470 -0.005 0.000 0.231 214 S C 1.519 176.195 174.600 0.127 0.000 1.022 214 S CA 1.269 59.472 58.200 0.005 0.000 0.983 214 S CB -0.863 62.346 63.200 0.013 0.000 0.803 214 S HN 0.720 nan 8.310 nan 0.000 0.480 215 H N 0.468 119.541 119.070 0.005 0.000 2.363 215 H HA 0.079 4.631 4.556 -0.006 0.000 0.301 215 H C 2.213 177.557 175.328 0.027 0.000 1.074 215 H CA 1.291 57.347 56.048 0.013 0.000 1.354 215 H CB -0.112 29.657 29.762 0.012 0.000 1.397 215 H HN 0.303 nan 8.280 nan 0.000 0.516 216 M N 0.532 120.231 119.600 0.166 0.000 2.086 216 M HA -0.141 4.336 4.480 -0.005 0.000 0.261 216 M C 2.497 178.910 176.300 0.189 0.000 1.067 216 M CA 0.925 56.318 55.300 0.154 0.000 1.116 216 M CB -0.680 32.013 32.600 0.155 0.000 1.348 216 M HN 0.143 nan 8.290 nan 0.000 0.407 217 V N 0.286 120.285 119.914 0.143 0.000 2.295 217 V HA -0.274 3.843 4.120 -0.005 0.000 0.246 217 V C 2.500 178.658 176.094 0.108 0.000 1.049 217 V CA 2.005 64.389 62.300 0.141 0.000 1.024 217 V CB -0.927 30.907 31.823 0.018 0.000 0.648 217 V HN 0.419 nan 8.190 nan 0.000 0.447 218 Q N -0.077 119.771 119.800 0.081 0.000 2.152 218 Q HA -0.228 4.109 4.340 -0.005 0.000 0.206 218 Q C 2.183 178.204 176.000 0.036 0.000 0.985 218 Q CA 1.864 57.698 55.803 0.052 0.000 0.863 218 Q CB -0.226 28.542 28.738 0.051 0.000 0.904 218 Q HN 0.618 nan 8.270 nan 0.000 0.422 219 Q N -0.961 118.864 119.800 0.042 0.000 2.302 219 Q HA 0.124 4.461 4.340 -0.005 0.000 0.202 219 Q C 1.945 177.937 176.000 -0.013 0.000 0.936 219 Q CA 0.812 56.620 55.803 0.010 0.000 0.886 219 Q CB 0.397 29.140 28.738 0.008 0.000 0.986 219 Q HN 0.499 nan 8.270 nan 0.000 0.487 220 I N 1.125 121.694 120.570 -0.001 0.000 3.462 220 I HA -0.115 4.052 4.170 -0.005 0.000 0.290 220 I C 2.095 178.165 176.117 -0.080 0.000 1.236 220 I CA 0.274 61.518 61.300 -0.093 0.000 1.418 220 I CB -0.026 37.838 38.000 -0.227 0.000 1.102 220 I HN 0.137 nan 8.210 nan 0.000 0.441 221 K N 1.933 122.347 120.400 0.023 0.000 2.160 221 K HA -0.269 4.048 4.320 -0.005 0.000 0.206 221 K C 1.861 178.452 176.600 -0.016 0.000 1.047 221 K CA 1.800 58.106 56.287 0.032 0.000 0.930 221 K CB -0.606 31.926 32.500 0.054 0.000 0.720 221 K HN 0.513 nan 8.250 nan 0.000 0.450 222 Q N 0.686 120.468 119.800 -0.029 0.000 2.291 222 Q HA -0.091 4.246 4.340 -0.005 0.000 0.205 222 Q C 0.925 176.891 176.000 -0.058 0.000 0.970 222 Q CA 1.386 57.169 55.803 -0.034 0.000 0.876 222 Q CB -0.259 28.462 28.738 -0.029 0.000 0.935 222 Q HN 0.293 nan 8.270 nan 0.000 0.455 223 N N 0.762 119.401 118.700 -0.101 0.000 2.494 223 N HA 0.143 4.880 4.740 -0.005 0.000 0.182 223 N C -0.033 175.377 175.510 -0.167 0.000 1.076 223 N CA 0.328 53.293 53.050 -0.141 0.000 0.908 223 N CB 0.122 38.487 38.487 -0.203 0.000 0.967 223 N HN 0.308 nan 8.380 nan 0.000 0.449 224 I N 2.211 122.696 120.570 -0.140 0.000 2.587 224 I HA -0.053 4.114 4.170 -0.005 0.000 0.284 224 I C 0.036 176.159 176.117 0.011 0.000 1.134 224 I CA -0.200 61.044 61.300 -0.093 0.000 1.410 224 I CB 0.013 38.022 38.000 0.015 0.000 1.392 224 I HN 0.195 nan 8.210 nan 0.000 0.545 225 N N 4.316 123.056 118.700 0.067 0.000 2.469 225 N HA 0.208 4.945 4.740 -0.005 0.000 0.286 225 N C 0.170 175.765 175.510 0.141 0.000 1.275 225 N CA -0.861 52.239 53.050 0.083 0.000 0.790 225 N CB 0.663 39.180 38.487 0.051 0.000 1.446 225 N HN 0.328 nan 8.380 nan 0.000 0.501 226 Q N 0.227 120.083 119.800 0.093 0.000 2.124 226 Q HA -0.058 4.279 4.340 -0.005 0.000 0.202 226 Q C 0.676 176.725 176.000 0.083 0.000 0.977 226 Q CA 1.926 57.778 55.803 0.080 0.000 0.850 226 Q CB -0.576 28.191 28.738 0.049 0.000 0.901 226 Q HN 0.724 nan 8.270 nan 0.000 0.429 227 N N -0.734 118.020 118.700 0.090 0.000 2.104 227 N HA -0.142 4.595 4.740 -0.005 0.000 0.190 227 N C 1.192 176.766 175.510 0.108 0.000 1.024 227 N CA 1.428 54.527 53.050 0.082 0.000 0.853 227 N CB -0.477 38.058 38.487 0.080 0.000 1.008 227 N HN 0.328 nan 8.380 nan 0.000 0.424 228 F N 1.217 121.176 119.950 0.014 0.000 2.102 228 F HA -0.024 4.500 4.527 -0.006 0.000 0.298 228 F C 1.766 177.583 175.800 0.028 0.000 1.105 228 F CA 1.124 59.136 58.000 0.019 0.000 1.239 228 F CB -0.337 38.671 39.000 0.013 0.000 0.991 228 F HN -0.032 nan 8.300 nan 0.000 0.474 229 L N -0.421 120.803 121.223 0.002 0.000 2.012 229 L HA -0.253 4.084 4.340 -0.005 0.000 0.210 229 L C 2.395 179.184 176.870 -0.135 0.000 1.073 229 L CA 1.952 56.732 54.840 -0.100 0.000 0.748 229 L CB -1.336 40.750 42.059 0.045 0.000 0.891 229 L HN 0.161 nan 8.230 nan 0.000 0.431 230 T N -0.990 113.526 114.554 -0.065 0.000 2.708 230 T HA -0.165 4.182 4.350 -0.005 0.000 0.266 230 T C 2.160 176.811 174.700 -0.082 0.000 1.037 230 T CA 1.711 63.779 62.100 -0.053 0.000 1.146 230 T CB -0.146 68.712 68.868 -0.017 0.000 0.865 230 T HN 0.249 nan 8.240 nan 0.000 0.435 231 S N 1.062 116.704 115.700 -0.097 0.000 2.368 231 S HA -0.120 4.347 4.470 -0.005 0.000 0.225 231 S C 2.381 176.890 174.600 -0.151 0.000 1.030 231 S CA 1.245 59.388 58.200 -0.095 0.000 0.999 231 S CB -0.500 62.663 63.200 -0.061 0.000 0.844 231 S HN 0.508 nan 8.310 nan 0.000 0.459 232 S N 1.237 116.754 115.700 -0.306 0.000 2.356 232 S HA -0.143 4.324 4.470 -0.005 0.000 0.223 232 S C 1.912 176.422 174.600 -0.150 0.000 1.032 232 S CA 1.601 59.613 58.200 -0.314 0.000 1.005 232 S CB -0.300 62.537 63.200 -0.605 0.000 0.867 232 S HN 0.495 nan 8.310 nan 0.000 0.449 233 K N 0.561 120.882 120.400 -0.131 0.000 2.032 233 K HA -0.148 4.169 4.320 -0.005 0.000 0.209 233 K C 2.067 178.644 176.600 -0.039 0.000 1.048 233 K CA 1.867 58.115 56.287 -0.066 0.000 0.927 233 K CB -0.232 32.234 32.500 -0.056 0.000 0.712 233 K HN 0.525 nan 8.250 nan 0.000 0.441 234 E N -0.509 119.666 120.200 -0.042 0.000 2.110 234 E HA -0.151 4.195 4.350 -0.005 0.000 0.193 234 E C 1.946 178.540 176.600 -0.010 0.000 0.988 234 E CA 1.673 58.060 56.400 -0.022 0.000 0.804 234 E CB -0.087 29.600 29.700 -0.021 0.000 0.745 234 E HN 0.354 nan 8.360 nan 0.000 0.458 235 T N 0.905 115.449 114.554 -0.017 0.000 2.821 235 T HA -0.101 4.246 4.350 -0.005 0.000 0.267 235 T C 2.137 176.853 174.700 0.027 0.000 1.046 235 T CA 0.860 62.964 62.100 0.006 0.000 1.139 235 T CB -0.134 68.736 68.868 0.002 0.000 0.871 235 T HN -0.025 nan 8.240 nan 0.000 0.454 236 V N 1.225 121.153 119.914 0.023 0.000 2.358 236 V HA -0.139 3.978 4.120 -0.005 0.000 0.246 236 V C 2.658 178.777 176.094 0.043 0.000 1.047 236 V CA 1.261 63.590 62.300 0.049 0.000 1.035 236 V CB -0.648 31.202 31.823 0.045 0.000 0.658 236 V HN 0.306 nan 8.190 nan 0.000 0.452 237 V N -0.140 119.788 119.914 0.022 0.000 2.295 237 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 237 V C 2.558 178.667 176.094 0.024 0.000 1.049 237 V CA 2.450 64.761 62.300 0.019 0.000 1.024 237 V CB -0.748 31.079 31.823 0.007 0.000 0.648 237 V HN 0.559 nan 8.190 nan 0.000 0.447 238 S N -0.055 115.658 115.700 0.022 0.000 2.382 238 S HA -0.158 4.309 4.470 -0.005 0.000 0.228 238 S C 1.842 176.464 174.600 0.035 0.000 1.027 238 S CA 1.615 59.828 58.200 0.022 0.000 0.991 238 S CB -0.373 62.837 63.200 0.017 0.000 0.823 238 S HN 0.453 nan 8.310 nan 0.000 0.469 239 L N 1.723 122.978 121.223 0.053 0.000 2.056 239 L HA 0.022 4.359 4.340 -0.005 0.000 0.207 239 L C 2.135 179.059 176.870 0.090 0.000 1.078 239 L CA 1.463 56.350 54.840 0.080 0.000 0.749 239 L CB -0.630 41.496 42.059 0.112 0.000 0.901 239 L HN 0.105 nan 8.230 nan 0.000 0.433 240 V N -0.010 119.951 119.914 0.077 0.000 2.295 240 V HA -0.276 3.841 4.120 -0.005 0.000 0.246 240 V C 2.495 178.619 176.094 0.050 0.000 1.049 240 V CA 2.079 64.420 62.300 0.068 0.000 1.024 240 V CB -0.667 31.182 31.823 0.044 0.000 0.648 240 V HN 0.512 nan 8.190 nan 0.000 0.447 241 E N 0.411 120.632 120.200 0.036 0.000 2.110 241 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 241 E C 2.310 178.925 176.600 0.024 0.000 0.988 241 E CA 1.301 57.715 56.400 0.024 0.000 0.804 241 E CB -0.342 29.367 29.700 0.015 0.000 0.745 241 E HN 0.609 nan 8.360 nan 0.000 0.458 242 A N 1.165 124.001 122.820 0.028 0.000 1.933 242 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 242 A C 2.184 179.786 177.584 0.030 0.000 1.175 242 A CA 0.974 53.020 52.037 0.016 0.000 0.628 242 A CB -0.509 18.497 19.000 0.010 0.000 0.814 242 A HN 0.116 nan 8.150 nan 0.000 0.444 243 L N -0.787 120.477 121.223 0.068 0.000 2.056 243 L HA -0.161 4.176 4.340 -0.005 0.000 0.207 243 L C 2.520 179.432 176.870 0.070 0.000 1.078 243 L CA 1.502 56.402 54.840 0.099 0.000 0.749 243 L CB -0.492 41.659 42.059 0.153 0.000 0.901 243 L HN 0.451 nan 8.230 nan 0.000 0.433 244 E N -0.384 119.846 120.200 0.050 0.000 2.208 244 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 244 E C 1.962 178.576 176.600 0.024 0.000 0.988 244 E CA 0.717 57.137 56.400 0.034 0.000 0.828 244 E CB 0.032 29.746 29.700 0.024 0.000 0.763 244 E HN 0.563 nan 8.360 nan 0.000 0.478 245 Q N -0.480 119.331 119.800 0.018 0.000 2.392 245 Q HA 0.087 4.424 4.340 -0.005 0.000 0.203 245 Q C 0.704 176.704 176.000 0.001 0.000 0.917 245 Q CA 0.350 56.156 55.803 0.006 0.000 0.939 245 Q CB 0.884 29.621 28.738 -0.001 0.000 1.063 245 Q HN 0.332 nan 8.270 nan 0.000 0.516 246 G N 2.175 110.980 108.800 0.009 0.000 2.272 246 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.280 246 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.280 246 G C -0.485 174.388 174.900 -0.044 0.000 1.067 246 G CA 0.116 45.218 45.100 0.003 0.000 0.902 246 G HN 0.176 nan 8.290 nan 0.000 0.500 247 K N 0.792 121.148 120.400 -0.072 0.000 2.347 247 K HA 0.431 4.748 4.320 -0.005 0.000 0.262 247 K C 1.711 178.161 176.600 -0.249 0.000 1.052 247 K CA 0.106 56.317 56.287 -0.126 0.000 0.946 247 K CB 1.107 33.557 32.500 -0.084 0.000 1.220 247 K HN 0.345 nan 8.250 nan 0.000 0.450 248 S N 2.198 117.644 115.700 -0.423 0.000 2.365 248 S HA -0.262 4.205 4.470 -0.005 0.000 0.225 248 S C 1.800 176.039 174.600 -0.603 0.000 1.039 248 S CA 1.585 59.227 58.200 -0.929 0.000 1.033 248 S CB -0.167 62.401 63.200 -1.052 0.000 0.887 248 S HN 0.724 nan 8.310 nan 0.000 0.447 249 E N 2.215 122.219 120.200 -0.326 0.000 2.153 249 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 249 E C 1.601 178.127 176.600 -0.124 0.000 0.988 249 E CA 1.108 57.399 56.400 -0.181 0.000 0.811 249 E CB -0.442 29.189 29.700 -0.114 0.000 0.746 249 E HN 0.452 nan 8.360 nan 0.000 0.466 250 K N 0.674 121.003 120.400 -0.118 0.000 2.167 250 K HA 0.120 4.436 4.320 -0.005 0.000 0.203 250 K C 2.431 179.004 176.600 -0.045 0.000 1.052 250 K CA 0.588 56.837 56.287 -0.063 0.000 0.956 250 K CB -0.273 32.198 32.500 -0.049 0.000 0.735 250 K HN 0.281 nan 8.250 nan 0.000 0.451 251 I N 0.913 121.434 120.570 -0.081 0.000 2.202 251 I HA -0.237 3.929 4.170 -0.005 0.000 0.242 251 I C 2.245 178.387 176.117 0.041 0.000 1.091 251 I CA 1.050 62.348 61.300 -0.003 0.000 1.368 251 I CB -0.268 37.742 38.000 0.017 0.000 1.058 251 I HN -0.011 nan 8.210 nan 0.000 0.410 252 I N 0.638 121.215 120.570 0.012 0.000 2.208 252 I HA -0.323 3.844 4.170 -0.005 0.000 0.245 252 I C 2.652 178.796 176.117 0.044 0.000 1.097 252 I CA 1.613 62.954 61.300 0.069 0.000 1.363 252 I CB -0.440 37.590 38.000 0.050 0.000 1.051 252 I HN 0.338 nan 8.210 nan 0.000 0.413 253 E N 0.715 120.924 120.200 0.014 0.000 2.031 253 E HA -0.275 4.072 4.350 -0.005 0.000 0.193 253 E C 2.200 178.819 176.600 0.032 0.000 0.994 253 E CA 1.279 57.690 56.400 0.018 0.000 0.800 253 E CB 0.047 29.748 29.700 0.002 0.000 0.752 253 E HN 0.403 nan 8.360 nan 0.000 0.447 254 Q N 0.184 120.005 119.800 0.035 0.000 2.119 254 Q HA -0.084 4.253 4.340 -0.005 0.000 0.201 254 Q C 2.417 178.458 176.000 0.068 0.000 0.972 254 Q CA 0.991 56.822 55.803 0.048 0.000 0.847 254 Q CB -0.212 28.555 28.738 0.048 0.000 0.903 254 Q HN 0.282 nan 8.270 nan 0.000 0.433 255 V N 1.453 121.412 119.914 0.075 0.000 2.427 255 V HA -0.218 3.899 4.120 -0.005 0.000 0.248 255 V C 2.087 178.238 176.094 0.095 0.000 1.051 255 V CA 1.664 64.018 62.300 0.088 0.000 1.048 255 V CB -0.448 31.420 31.823 0.075 0.000 0.666 255 V HN 0.379 nan 8.190 nan 0.000 0.456 256 E N -0.148 120.099 120.200 0.078 0.000 2.106 256 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 256 E C 2.278 178.922 176.600 0.074 0.000 0.984 256 E CA 1.278 57.721 56.400 0.072 0.000 0.806 256 E CB -0.147 29.583 29.700 0.051 0.000 0.750 256 E HN 0.464 nan 8.360 nan 0.000 0.458 257 V N 1.524 121.477 119.914 0.066 0.000 2.307 257 V HA -0.264 3.853 4.120 -0.005 0.000 0.245 257 V C 2.386 178.532 176.094 0.087 0.000 1.045 257 V CA 1.816 64.154 62.300 0.063 0.000 1.024 257 V CB -0.714 31.136 31.823 0.045 0.000 0.651 257 V HN 0.296 nan 8.190 nan 0.000 0.449 258 A N -0.544 122.334 122.820 0.097 0.000 1.883 258 A HA -0.281 4.036 4.320 -0.005 0.000 0.217 258 A C 2.577 180.269 177.584 0.179 0.000 1.186 258 A CA 2.482 54.594 52.037 0.125 0.000 0.624 258 A CB -0.927 18.153 19.000 0.134 0.000 0.822 258 A HN 0.494 nan 8.150 nan 0.000 0.444 259 S N -0.510 115.302 115.700 0.186 0.000 2.356 259 S HA -0.199 4.268 4.470 -0.005 0.000 0.223 259 S C 2.022 176.763 174.600 0.234 0.000 1.032 259 S CA 1.871 60.226 58.200 0.258 0.000 1.005 259 S CB -0.330 63.008 63.200 0.231 0.000 0.867 259 S HN 0.606 nan 8.310 nan 0.000 0.449 260 K N 0.494 120.981 120.400 0.146 0.000 2.147 260 K HA 0.020 4.337 4.320 -0.005 0.000 0.205 260 K C 2.067 178.756 176.600 0.149 0.000 1.049 260 K CA 1.223 57.577 56.287 0.112 0.000 0.936 260 K CB -0.297 32.246 32.500 0.072 0.000 0.722 260 K HN 0.389 nan 8.250 nan 0.000 0.446 261 L N 0.735 122.072 121.223 0.190 0.000 2.056 261 L HA -0.174 4.163 4.340 -0.005 0.000 0.207 261 L C 2.264 179.342 176.870 0.348 0.000 1.078 261 L CA 1.018 56.030 54.840 0.286 0.000 0.749 261 L CB -0.384 41.835 42.059 0.267 0.000 0.901 261 L HN 0.180 nan 8.230 nan 0.000 0.433 262 L N -0.504 120.906 121.223 0.311 0.000 2.056 262 L HA -0.214 4.122 4.340 -0.005 0.000 0.207 262 L C 2.568 179.513 176.870 0.126 0.000 1.078 262 L CA 1.265 56.234 54.840 0.216 0.000 0.749 262 L CB -0.457 41.741 42.059 0.231 0.000 0.901 262 L HN 0.314 nan 8.230 nan 0.000 0.433 263 E N 0.142 120.470 120.200 0.214 0.000 2.110 263 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 263 E C 2.125 178.761 176.600 0.059 0.000 0.988 263 E CA 1.078 57.582 56.400 0.174 0.000 0.804 263 E CB -0.075 29.698 29.700 0.122 0.000 0.745 263 E HN 0.493 nan 8.360 nan 0.000 0.458 264 G N 0.864 109.695 108.800 0.052 0.000 2.421 264 G HA2 -0.207 3.749 3.960 -0.005 0.000 0.217 264 G HA3 -0.207 3.749 3.960 -0.005 0.000 0.217 264 G C 1.459 176.317 174.900 -0.070 0.000 1.143 264 G CA 0.429 45.536 45.100 0.012 0.000 0.784 264 G HN 0.242 nan 8.290 nan 0.000 0.541 265 L N 0.223 121.353 121.223 -0.156 0.000 2.056 265 L HA 0.256 4.593 4.340 -0.005 0.000 0.207 265 L C 0.881 177.573 176.870 -0.298 0.000 1.078 265 L CA 1.718 56.334 54.840 -0.374 0.000 0.749 265 L CB -0.022 41.606 42.059 -0.718 0.000 0.901 265 L HN 0.182 nan 8.230 nan 0.000 0.433 266 S N -3.036 112.529 115.700 -0.225 0.000 2.548 266 S HA 0.289 4.755 4.470 -0.005 0.000 0.278 266 S C 0.610 175.162 174.600 -0.080 0.000 1.150 266 S CA -0.063 58.033 58.200 -0.174 0.000 0.907 266 S CB 1.043 64.091 63.200 -0.254 0.000 1.108 266 S HN 0.382 nan 8.310 nan 0.000 0.459 267 T N 0.348 114.874 114.554 -0.046 0.000 3.113 267 T HA 0.060 4.406 4.350 -0.005 0.000 0.263 267 T C 0.668 175.374 174.700 0.010 0.000 1.143 267 T CA 0.920 63.020 62.100 0.001 0.000 1.090 267 T CB -0.277 68.589 68.868 -0.004 0.000 0.922 267 T HN 0.537 nan 8.240 nan 0.000 0.521 268 D N 0.879 121.265 120.400 -0.023 0.000 2.323 268 D HA 0.211 4.847 4.640 -0.005 0.000 0.209 268 D C 1.881 178.174 176.300 -0.013 0.000 0.973 268 D CA 0.249 54.241 54.000 -0.014 0.000 0.874 268 D CB 0.031 40.816 40.800 -0.025 0.000 0.930 268 D HN 0.454 nan 8.370 nan 0.000 0.521 269 I N -0.258 120.289 120.570 -0.038 0.000 2.202 269 I HA -0.221 3.945 4.170 -0.005 0.000 0.242 269 I C 0.406 176.442 176.117 -0.136 0.000 1.091 269 I CA 0.838 62.090 61.300 -0.081 0.000 1.368 269 I CB -0.060 37.867 38.000 -0.121 0.000 1.058 269 I HN -0.107 nan 8.210 nan 0.000 0.410 270 Y N 2.175 122.481 120.300 0.011 0.000 2.425 270 Y HA 0.147 4.697 4.550 -0.000 0.000 0.347 270 Y C 0.988 176.891 175.900 0.005 0.000 0.976 270 Y CA -0.947 57.162 58.100 0.015 0.000 1.190 270 Y CB 0.538 39.007 38.460 0.015 0.000 1.136 270 Y HN 0.051 nan 8.280 nan 0.000 0.517 271 T N 1.326 115.958 114.554 0.130 0.000 2.874 271 T HA 0.236 4.583 4.350 -0.005 0.000 0.281 271 T C -1.856 172.902 174.700 0.096 0.000 0.994 271 T CA -2.057 60.090 62.100 0.078 0.000 1.015 271 T CB 1.507 70.394 68.868 0.032 0.000 1.028 271 T HN 0.256 nan 8.240 nan 0.000 0.523 272 P HA -0.077 nan 4.420 nan 0.000 0.216 272 P C 1.538 178.855 177.300 0.030 0.000 1.150 272 P CA 0.415 63.536 63.100 0.036 0.000 0.843 272 P CB -0.010 31.697 31.700 0.012 0.000 0.787 273 L N -1.405 119.824 121.223 0.009 0.000 2.156 273 L HA -0.045 4.292 4.340 -0.005 0.000 0.208 273 L C 2.110 178.977 176.870 -0.004 0.000 1.095 273 L CA 1.550 56.377 54.840 -0.022 0.000 0.770 273 L CB -1.175 40.844 42.059 -0.068 0.000 0.914 273 L HN -0.103 nan 8.230 nan 0.000 0.439 274 L N -0.949 120.307 121.223 0.055 0.000 2.141 274 L HA -0.166 4.171 4.340 -0.005 0.000 0.209 274 L C 2.724 179.764 176.870 0.284 0.000 1.094 274 L CA 1.115 56.030 54.840 0.126 0.000 0.763 274 L CB -0.407 41.714 42.059 0.102 0.000 0.908 274 L HN 0.284 nan 8.230 nan 0.000 0.437 275 R N -0.031 120.623 120.500 0.257 0.000 2.075 275 R HA -0.166 4.171 4.340 -0.005 0.000 0.232 275 R C 2.270 178.593 176.300 0.039 0.000 1.126 275 R CA 1.356 57.506 56.100 0.082 0.000 0.963 275 R CB -0.053 30.251 30.300 0.007 0.000 0.858 275 R HN 0.403 nan 8.270 nan 0.000 0.435 276 Q N 0.466 120.291 119.800 0.042 0.000 2.124 276 Q HA -0.179 4.158 4.340 -0.005 0.000 0.202 276 Q C 2.265 178.311 176.000 0.077 0.000 0.977 276 Q CA 1.457 57.284 55.803 0.040 0.000 0.850 276 Q CB -0.130 28.619 28.738 0.019 0.000 0.901 276 Q HN 0.400 nan 8.270 nan 0.000 0.429 277 L N 1.414 122.660 121.223 0.038 0.000 2.046 277 L HA -0.249 4.088 4.340 -0.005 0.000 0.208 277 L C 2.144 179.188 176.870 0.289 0.000 1.077 277 L CA 1.797 56.652 54.840 0.025 0.000 0.747 277 L CB -0.105 41.826 42.059 -0.213 0.000 0.896 277 L HN 0.132 nan 8.230 nan 0.000 0.432 278 K N -1.741 118.786 120.400 0.210 0.000 2.243 278 K HA -0.036 4.281 4.320 -0.005 0.000 0.201 278 K C 1.735 178.414 176.600 0.132 0.000 1.051 278 K CA 0.713 57.121 56.287 0.202 0.000 0.970 278 K CB -0.234 32.365 32.500 0.165 0.000 0.755 278 K HN 0.187 nan 8.250 nan 0.000 0.465 279 E N 1.426 121.681 120.200 0.092 0.000 2.204 279 E HA -0.064 4.283 4.350 -0.005 0.000 0.194 279 E C 2.013 178.661 176.600 0.080 0.000 0.989 279 E CA 1.152 57.586 56.400 0.056 0.000 0.824 279 E CB -0.170 29.547 29.700 0.028 0.000 0.756 279 E HN 0.489 nan 8.360 nan 0.000 0.477 280 A N 0.563 123.468 122.820 0.142 0.000 2.178 280 A HA -0.084 4.233 4.320 -0.005 0.000 0.218 280 A C 2.217 179.833 177.584 0.053 0.000 1.157 280 A CA 1.451 53.565 52.037 0.129 0.000 0.689 280 A CB -0.171 18.985 19.000 0.261 0.000 0.787 280 A HN 0.123 nan 8.150 nan 0.000 0.465 281 S N -1.442 114.294 115.700 0.060 0.000 2.559 281 S HA 0.056 4.523 4.470 -0.005 0.000 0.226 281 S C 1.561 176.173 174.600 0.020 0.000 1.000 281 S CA -0.112 58.095 58.200 0.011 0.000 0.948 281 S CB -0.251 62.959 63.200 0.017 0.000 0.870 281 S HN 0.570 nan 8.310 nan 0.000 0.497 282 Q N 1.581 121.398 119.800 0.027 0.000 2.248 282 Q HA -0.142 4.195 4.340 -0.005 0.000 0.208 282 Q C 0.677 176.686 176.000 0.014 0.000 0.984 282 Q CA 1.450 57.265 55.803 0.021 0.000 0.875 282 Q CB -0.289 28.459 28.738 0.016 0.000 0.910 282 Q HN 0.764 nan 8.270 nan 0.000 0.433 283 D N -1.191 119.214 120.400 0.008 0.000 2.424 283 D HA 0.145 4.781 4.640 -0.005 0.000 0.220 283 D C 0.401 176.703 176.300 0.003 0.000 1.150 283 D CA -0.086 53.917 54.000 0.005 0.000 0.831 283 D CB -0.176 40.625 40.800 0.001 0.000 0.981 283 D HN 0.078 nan 8.370 nan 0.000 0.500 284 L N -0.436 120.789 121.223 0.004 0.000 2.304 284 L HA 0.397 4.734 4.340 -0.005 0.000 0.268 284 L C 0.527 177.418 176.870 0.036 0.000 1.010 284 L CA -1.114 53.727 54.840 0.002 0.000 0.813 284 L CB 1.342 43.382 42.059 -0.031 0.000 1.315 284 L HN -0.295 nan 8.230 nan 0.000 0.445 285 Q N 1.635 121.466 119.800 0.053 0.000 3.247 285 Q HA 0.517 4.854 4.340 -0.005 0.000 0.326 285 Q C -0.556 175.570 176.000 0.210 0.000 1.402 285 Q CA -0.084 55.801 55.803 0.136 0.000 0.994 285 Q CB 0.459 29.273 28.738 0.126 0.000 1.647 285 Q HN 0.619 nan 8.270 nan 0.000 0.523 286 A N -0.495 122.413 122.820 0.147 0.000 2.586 286 A HA 0.794 5.110 4.320 -0.005 0.000 0.290 286 A C -1.551 176.077 177.584 0.074 0.000 1.086 286 A CA -0.587 51.472 52.037 0.038 0.000 0.665 286 A CB 1.768 20.694 19.000 -0.124 0.000 1.279 286 A HN 0.157 nan 8.150 nan 0.000 0.423 287 V N -0.817 119.116 119.914 0.032 0.000 3.048 287 V HA 0.889 5.006 4.120 -0.005 0.000 0.303 287 V C -0.670 175.454 176.094 0.050 0.000 1.214 287 V CA 0.362 62.701 62.300 0.065 0.000 0.984 287 V CB 1.884 33.774 31.823 0.112 0.000 1.054 287 V HN 2.495 nan 8.190 nan 0.000 0.430 288 A N 4.924 127.805 122.820 0.103 0.000 2.566 288 A HA 1.061 5.378 4.320 -0.005 0.000 0.292 288 A C -1.057 176.641 177.584 0.191 0.000 1.112 288 A CA -0.331 51.805 52.037 0.165 0.000 0.707 288 A CB 2.226 21.396 19.000 0.283 0.000 1.302 288 A HN 1.238 nan 8.150 nan 0.000 0.409 289 K N -0.576 119.959 120.400 0.225 0.000 2.658 289 K HA 0.609 4.926 4.320 -0.005 0.000 0.293 289 K C -0.465 176.274 176.600 0.231 0.000 1.026 289 K CA -0.399 56.063 56.287 0.292 0.000 0.871 289 K CB 1.081 33.733 32.500 0.255 0.000 1.524 289 K HN 0.794 nan 8.250 nan 0.000 0.400 290 S N 0.231 116.023 115.700 0.154 0.000 2.573 290 S HA 0.187 4.654 4.470 -0.005 0.000 0.277 290 S C -0.443 174.188 174.600 0.052 0.000 1.346 290 S CA -0.111 58.047 58.200 -0.071 0.000 1.034 290 S CB 0.467 63.345 63.200 -0.536 0.000 0.879 290 S HN 0.564 nan 8.310 nan 0.000 0.528 291 S N 2.320 118.066 115.700 0.078 0.000 2.605 291 S HA 0.691 5.158 4.470 -0.005 0.000 0.308 291 S C 0.167 174.846 174.600 0.131 0.000 1.113 291 S CA 0.494 58.796 58.200 0.170 0.000 1.049 291 S CB 0.131 63.478 63.200 0.246 0.000 1.001 291 S HN 1.812 nan 8.310 nan 0.000 0.480 292 G N 3.482 112.349 108.800 0.112 0.000 2.466 292 G HA2 0.026 3.983 3.960 -0.005 0.000 0.218 292 G HA3 0.026 3.983 3.960 -0.005 0.000 0.218 292 G C 0.796 175.623 174.900 -0.121 0.000 1.237 292 G CA -0.139 44.947 45.100 -0.023 0.000 0.954 292 G HN 1.646 nan 8.290 nan 0.000 0.580 293 A N 0.102 122.841 122.820 -0.135 0.000 2.168 293 A HA 0.551 4.868 4.320 -0.005 0.000 0.215 293 A C 2.598 180.255 177.584 0.122 0.000 1.152 293 A CA 2.201 54.190 52.037 -0.080 0.000 0.716 293 A CB -1.029 17.919 19.000 -0.087 0.000 0.794 293 A HN 2.930 nan 8.150 nan 0.000 0.465 294 G N -2.013 106.804 108.800 0.028 0.000 2.645 294 G HA2 0.259 4.215 3.960 -0.005 0.000 0.239 294 G HA3 0.259 4.215 3.960 -0.005 0.000 0.239 294 G C 1.219 176.120 174.900 0.003 0.000 1.331 294 G CA 0.622 45.703 45.100 -0.031 0.000 0.890 294 G HN 2.081 nan 8.290 nan 0.000 0.572 295 G N -1.834 106.956 108.800 -0.016 0.000 2.162 295 G HA2 0.452 4.409 3.960 -0.005 0.000 0.260 295 G HA3 0.452 4.409 3.960 -0.005 0.000 0.260 295 G C 1.475 176.387 174.900 0.021 0.000 0.976 295 G CA 0.855 45.964 45.100 0.013 0.000 0.655 295 G HN 3.165 nan 8.290 nan 0.000 0.533 296 G N -1.447 107.363 108.800 0.018 0.000 2.347 296 G HA2 0.491 4.448 3.960 -0.005 0.000 0.224 296 G HA3 0.491 4.448 3.960 -0.005 0.000 0.224 296 G C -0.104 174.847 174.900 0.084 0.000 1.318 296 G CA 0.699 45.823 45.100 0.040 0.000 1.016 296 G HN 1.339 nan 8.290 nan 0.000 0.469 297 D N -1.363 119.145 120.400 0.180 0.000 3.393 297 D HA -0.195 4.442 4.640 -0.005 0.000 0.178 297 D C 0.678 177.169 176.300 0.318 0.000 1.201 297 D CA 1.521 55.700 54.000 0.298 0.000 1.086 297 D CB -1.349 39.547 40.800 0.160 0.000 0.568 297 D HN 1.027 nan 8.370 nan 0.000 0.637 298 C N 0.172 119.595 119.300 0.204 0.000 2.401 298 C HA 0.825 5.281 4.460 -0.005 0.000 0.356 298 C C 0.966 175.997 174.990 0.069 0.000 1.192 298 C CA 0.151 59.255 59.018 0.142 0.000 2.028 298 C CB 1.208 29.015 27.740 0.113 0.000 2.344 298 C HN 0.660 nan 8.230 nan 0.000 0.525 299 G N -0.005 108.802 108.800 0.012 0.000 2.498 299 G HA2 0.814 4.770 3.960 -0.005 0.000 0.312 299 G HA3 0.814 4.770 3.960 -0.005 0.000 0.312 299 G C -1.253 173.716 174.900 0.114 0.000 1.230 299 G CA -0.493 44.630 45.100 0.039 0.000 0.968 299 G HN 0.827 nan 8.290 nan 0.000 0.481 300 I N -1.755 118.944 120.570 0.214 0.000 2.892 300 I HA 0.957 5.123 4.170 -0.005 0.000 0.306 300 I C -0.102 176.179 176.117 0.273 0.000 1.078 300 I CA -1.523 59.955 61.300 0.296 0.000 1.032 300 I CB 2.315 40.547 38.000 0.387 0.000 1.229 300 I HN 0.801 nan 8.210 nan 0.000 0.435 301 A N 4.640 127.604 122.820 0.240 0.000 2.539 301 A HA 0.907 5.224 4.320 -0.005 0.000 0.296 301 A C -1.482 176.068 177.584 -0.056 0.000 1.073 301 A CA -0.627 51.456 52.037 0.077 0.000 0.700 301 A CB 1.546 20.562 19.000 0.026 0.000 1.296 301 A HN 0.774 nan 8.150 nan 0.000 0.405 302 L N 1.501 122.598 121.223 -0.210 0.000 2.376 302 L HA 0.610 4.947 4.340 -0.005 0.000 0.275 302 L C 0.030 176.498 176.870 -0.671 0.000 0.987 302 L CA -0.458 54.138 54.840 -0.407 0.000 0.828 302 L CB 2.026 43.828 42.059 -0.429 0.000 1.249 302 L HN 0.664 nan 8.230 nan 0.000 0.409 303 S N 1.638 116.913 115.700 -0.709 0.000 2.472 303 S HA 0.576 5.043 4.470 -0.005 0.000 0.303 303 S C 0.085 174.203 174.600 -0.802 0.000 1.099 303 S CA -0.441 57.367 58.200 -0.653 0.000 1.077 303 S CB 0.792 63.775 63.200 -0.360 0.000 1.031 303 S HN 0.424 nan 8.310 nan 0.000 0.487 304 F N 2.206 122.129 119.950 -0.045 0.000 2.695 304 F HA 0.316 4.840 4.527 -0.007 0.000 0.303 304 F C 0.360 176.143 175.800 -0.029 0.000 1.091 304 F CA -0.557 57.425 58.000 -0.030 0.000 1.300 304 F CB 0.250 39.236 39.000 -0.024 0.000 1.071 304 F HN 0.586 nan 8.300 nan 0.000 0.578 305 D N -2.168 118.256 120.400 0.040 0.000 2.609 305 D HA 0.478 5.115 4.640 -0.005 0.000 0.239 305 D C 0.647 176.929 176.300 -0.031 0.000 1.229 305 D CA -0.491 53.520 54.000 0.019 0.000 0.808 305 D CB 0.899 41.721 40.800 0.036 0.000 1.448 305 D HN -0.111 nan 8.370 nan 0.000 0.433 306 A N 0.490 123.293 122.820 -0.028 0.000 1.917 306 A HA -0.295 4.022 4.320 -0.005 0.000 0.219 306 A C 1.983 179.535 177.584 -0.055 0.000 1.182 306 A CA 2.480 54.490 52.037 -0.045 0.000 0.633 306 A CB -0.945 18.036 19.000 -0.032 0.000 0.819 306 A HN 0.599 nan 8.150 nan 0.000 0.448 307 Q N 0.129 119.904 119.800 -0.041 0.000 2.084 307 Q HA -0.100 4.236 4.340 -0.005 0.000 0.202 307 Q C 2.242 178.204 176.000 -0.062 0.000 0.978 307 Q CA 2.232 58.008 55.803 -0.044 0.000 0.844 307 Q CB -0.513 28.208 28.738 -0.028 0.000 0.898 307 Q HN 0.580 nan 8.270 nan 0.000 0.426 308 S N -0.637 115.025 115.700 -0.063 0.000 2.368 308 S HA -0.130 4.336 4.470 -0.005 0.000 0.225 308 S C 1.894 176.406 174.600 -0.146 0.000 1.030 308 S CA 1.523 59.670 58.200 -0.087 0.000 0.999 308 S CB -0.531 62.630 63.200 -0.065 0.000 0.844 308 S HN 0.529 nan 8.310 nan 0.000 0.459 309 T N 1.822 116.283 114.554 -0.154 0.000 2.777 309 T HA -0.085 4.262 4.350 -0.005 0.000 0.266 309 T C 1.819 176.404 174.700 -0.191 0.000 1.040 309 T CA 1.311 63.288 62.100 -0.204 0.000 1.141 309 T CB -0.163 68.598 68.868 -0.178 0.000 0.868 309 T HN 0.411 nan 8.240 nan 0.000 0.444 310 K N 0.570 120.890 120.400 -0.133 0.000 2.026 310 K HA -0.127 4.190 4.320 -0.005 0.000 0.208 310 K C 2.345 178.875 176.600 -0.117 0.000 1.048 310 K CA 1.597 57.818 56.287 -0.110 0.000 0.929 310 K CB -0.286 32.169 32.500 -0.075 0.000 0.713 310 K HN 0.203 nan 8.250 nan 0.000 0.439 311 T N 1.955 116.442 114.554 -0.111 0.000 2.746 311 T HA -0.157 4.190 4.350 -0.005 0.000 0.267 311 T C 1.690 176.299 174.700 -0.150 0.000 1.039 311 T CA 1.274 63.313 62.100 -0.101 0.000 1.142 311 T CB -0.235 68.585 68.868 -0.079 0.000 0.866 311 T HN 0.152 nan 8.240 nan 0.000 0.444 312 L N 1.225 122.306 121.223 -0.236 0.000 2.042 312 L HA -0.057 4.280 4.340 -0.005 0.000 0.210 312 L C 2.224 178.799 176.870 -0.491 0.000 1.076 312 L CA 1.818 56.410 54.840 -0.413 0.000 0.749 312 L CB -0.489 41.236 42.059 -0.557 0.000 0.893 312 L HN 0.111 nan 8.230 nan 0.000 0.432 313 K N -0.678 119.504 120.400 -0.362 0.000 2.057 313 K HA -0.146 4.171 4.320 -0.005 0.000 0.207 313 K C 1.907 178.468 176.600 -0.065 0.000 1.049 313 K CA 1.465 57.620 56.287 -0.219 0.000 0.931 313 K CB -0.287 32.120 32.500 -0.154 0.000 0.714 313 K HN 0.403 nan 8.250 nan 0.000 0.440 314 N N 0.949 119.609 118.700 -0.067 0.000 2.120 314 N HA -0.136 4.601 4.740 -0.005 0.000 0.188 314 N C 1.769 177.294 175.510 0.026 0.000 1.024 314 N CA 1.204 54.245 53.050 -0.015 0.000 0.852 314 N CB -0.161 38.310 38.487 -0.026 0.000 1.003 314 N HN 0.194 nan 8.380 nan 0.000 0.424 315 R N -0.388 120.120 120.500 0.014 0.000 2.073 315 R HA -0.098 4.239 4.340 -0.005 0.000 0.234 315 R C 2.060 178.490 176.300 0.217 0.000 1.134 315 R CA 1.100 57.249 56.100 0.082 0.000 0.952 315 R CB -0.218 30.119 30.300 0.060 0.000 0.850 315 R HN 0.288 nan 8.270 nan 0.000 0.433 316 W N 0.630 121.919 121.300 -0.017 0.000 2.363 316 W HA -0.025 4.631 4.660 -0.008 0.000 0.296 316 W C 2.412 178.920 176.519 -0.017 0.000 1.212 316 W CA 0.799 58.135 57.345 -0.015 0.000 1.260 316 W CB -0.964 28.485 29.460 -0.019 0.000 1.131 316 W HN 0.192 nan 8.180 nan 0.000 0.530 317 A N 0.257 123.208 122.820 0.217 0.000 1.865 317 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 317 A C 1.796 179.425 177.584 0.074 0.000 1.191 317 A CA 2.159 54.264 52.037 0.114 0.000 0.623 317 A CB -0.935 18.108 19.000 0.072 0.000 0.826 317 A HN 0.172 nan 8.150 nan 0.000 0.444 318 D N -0.360 120.083 120.400 0.071 0.000 2.264 318 D HA -0.038 4.599 4.640 -0.005 0.000 0.208 318 D C 1.598 177.921 176.300 0.039 0.000 0.966 318 D CA 0.708 54.735 54.000 0.045 0.000 0.864 318 D CB -0.108 40.716 40.800 0.040 0.000 0.933 318 D HN 0.445 nan 8.370 nan 0.000 0.499 319 L N -0.461 120.796 121.223 0.057 0.000 2.591 319 L HA 0.118 4.455 4.340 -0.005 0.000 0.228 319 L C 1.533 178.394 176.870 -0.016 0.000 1.133 319 L CA 0.376 55.232 54.840 0.027 0.000 0.880 319 L CB 0.084 42.171 42.059 0.046 0.000 1.033 319 L HN 0.092 nan 8.230 nan 0.000 0.450 320 G N 0.651 109.442 108.800 -0.014 0.000 2.157 320 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.248 320 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.248 320 G C 0.218 175.063 174.900 -0.091 0.000 0.979 320 G CA -0.228 44.842 45.100 -0.050 0.000 0.650 320 G HN 0.268 nan 8.290 nan 0.000 0.529 321 I N 1.116 121.633 120.570 -0.088 0.000 2.395 321 I HA 0.308 4.475 4.170 -0.005 0.000 0.289 321 I C 0.698 176.776 176.117 -0.065 0.000 1.023 321 I CA -0.403 60.798 61.300 -0.165 0.000 1.350 321 I CB 1.367 39.157 38.000 -0.351 0.000 1.409 321 I HN 0.218 nan 8.210 nan 0.000 0.507 322 E N 6.248 126.414 120.200 -0.057 0.000 2.200 322 E HA 0.176 4.523 4.350 -0.005 0.000 0.283 322 E C -0.918 175.740 176.600 0.097 0.000 1.015 322 E CA -0.970 55.460 56.400 0.051 0.000 0.819 322 E CB 1.247 31.017 29.700 0.118 0.000 1.081 322 E HN 0.386 nan 8.360 nan 0.000 0.397 323 L N 6.571 127.870 121.223 0.127 0.000 2.454 323 L HA 0.076 4.412 4.340 -0.005 0.000 0.284 323 L C 0.383 177.292 176.870 0.066 0.000 1.139 323 L CA 0.307 55.236 54.840 0.149 0.000 0.911 323 L CB 0.416 42.559 42.059 0.141 0.000 1.262 323 L HN 0.777 nan 8.230 nan 0.000 0.453 324 L N 5.913 127.158 121.223 0.038 0.000 2.131 324 L HA 0.125 4.462 4.340 -0.005 0.000 0.206 324 L C -0.407 176.447 176.870 -0.028 0.000 1.087 324 L CA 1.173 55.968 54.840 -0.076 0.000 0.767 324 L CB -0.184 41.745 42.059 -0.215 0.000 0.917 324 L HN 0.682 nan 8.230 nan 0.000 0.441 325 Y N -0.255 119.947 120.300 -0.164 0.000 2.558 325 Y HA 0.489 5.036 4.550 -0.006 0.000 0.333 325 Y C -1.553 174.227 175.900 -0.201 0.000 1.125 325 Y CA -1.222 56.772 58.100 -0.176 0.000 1.039 325 Y CB 0.939 39.278 38.460 -0.202 0.000 1.331 325 Y HN 0.253 nan 8.280 nan 0.000 0.456 326 Q N 3.621 122.822 119.800 -0.998 0.000 2.377 326 Q HA 0.660 4.997 4.340 -0.005 0.000 0.279 326 Q C -1.960 173.498 176.000 -0.902 0.000 1.049 326 Q CA -1.099 54.239 55.803 -0.775 0.000 0.825 326 Q CB 3.456 31.965 28.738 -0.382 0.000 1.401 326 Q HN 0.727 nan 8.270 nan 0.000 0.404 327 E N 1.397 121.322 120.200 -0.459 0.000 2.372 327 E HA 0.347 4.693 4.350 -0.005 0.000 0.279 327 E C -1.385 175.218 176.600 0.005 0.000 0.946 327 E CA -0.742 55.555 56.400 -0.172 0.000 0.769 327 E CB 2.059 31.818 29.700 0.098 0.000 1.230 327 E HN 0.636 nan 8.360 nan 0.000 0.442 328 R N 3.807 124.319 120.500 0.019 0.000 2.196 328 R HA 0.305 4.642 4.340 -0.005 0.000 0.340 328 R C 0.516 176.869 176.300 0.088 0.000 1.043 328 R CA -0.658 55.463 56.100 0.036 0.000 0.883 328 R CB 0.411 30.719 30.300 0.014 0.000 1.078 328 R HN 0.411 nan 8.270 nan 0.000 0.462 329 I N 0.000 120.642 120.570 0.120 0.000 2.984 329 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 329 I CA 0.000 61.383 61.300 0.138 0.000 1.566 329 I CB 0.000 38.103 38.000 0.172 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494