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 2fyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.975 3.960 0.024 0.000 0.244 1 G C 0.000 174.708 174.900 -0.319 0.000 0.946 1 G CA 0.000 44.998 45.100 -0.170 0.000 0.502 2 S N 0.547 116.049 115.700 -0.331 0.000 2.584 2 S HA 0.669 5.153 4.470 0.024 0.000 0.273 2 S C -0.687 173.622 174.600 -0.484 0.000 1.311 2 S CA -0.334 57.703 58.200 -0.272 0.000 1.034 2 S CB 0.520 63.640 63.200 -0.132 0.000 0.939 2 S HN 0.496 nan 8.310 nan 0.000 0.513 3 H N 0.436 119.522 119.070 0.027 0.000 2.895 3 H HA 0.612 5.184 4.556 0.025 0.000 0.373 3 H C -0.569 174.796 175.328 0.063 0.000 1.174 3 H CA -0.642 55.433 56.048 0.045 0.000 1.144 3 H CB 2.019 31.805 29.762 0.039 0.000 1.793 3 H HN 0.698 nan 8.280 nan 0.000 0.551 4 S N 1.422 117.256 115.700 0.222 0.000 2.569 4 S HA 0.628 5.112 4.470 0.024 0.000 0.280 4 S C -0.614 174.108 174.600 0.204 0.000 1.111 4 S CA -0.960 57.345 58.200 0.175 0.000 0.887 4 S CB 2.752 66.024 63.200 0.120 0.000 1.095 4 S HN 0.595 nan 8.310 nan 0.000 0.476 5 M N 2.230 121.947 119.600 0.195 0.000 2.393 5 M HA 0.655 5.149 4.480 0.024 0.000 0.316 5 M C -1.455 174.917 176.300 0.120 0.000 1.087 5 M CA -0.405 55.030 55.300 0.226 0.000 0.937 5 M CB 1.463 34.244 32.600 0.303 0.000 1.668 5 M HN 0.750 nan 8.290 nan 0.000 0.438 6 R N 3.477 123.988 120.500 0.019 0.000 2.604 6 R HA 0.418 4.773 4.340 0.024 0.000 0.281 6 R C -2.135 173.839 176.300 -0.543 0.000 1.020 6 R CA -0.551 55.372 56.100 -0.296 0.000 0.899 6 R CB 1.843 31.893 30.300 -0.417 0.000 1.205 6 R HN 0.727 nan 8.270 nan 0.000 0.450 7 Y N 1.621 121.500 120.300 -0.701 0.000 2.377 7 Y HA 0.493 5.057 4.550 0.023 0.000 0.339 7 Y C -0.174 175.232 175.900 -0.823 0.000 1.011 7 Y CA -0.515 57.209 58.100 -0.627 0.000 1.093 7 Y CB 1.509 39.513 38.460 -0.760 0.000 1.201 7 Y HN 0.365 nan 8.280 nan 0.000 0.455 8 F N 3.211 123.164 119.950 0.005 0.000 2.445 8 F HA 0.408 4.949 4.527 0.024 0.000 0.348 8 F C -1.129 174.759 175.800 0.146 0.000 1.125 8 F CA -1.163 56.843 58.000 0.010 0.000 0.983 8 F CB 0.721 39.728 39.000 0.011 0.000 1.198 8 F HN 0.294 nan 8.300 nan 0.000 0.436 9 Y N 1.158 121.513 120.300 0.093 0.000 2.341 9 Y HA 0.572 5.137 4.550 0.024 0.000 0.337 9 Y C 0.245 176.041 175.900 -0.174 0.000 1.014 9 Y CA -1.916 56.083 58.100 -0.168 0.000 1.111 9 Y CB 1.849 40.249 38.460 -0.101 0.000 1.194 9 Y HN 0.382 nan 8.280 nan 0.000 0.462 10 T N 2.640 117.076 114.554 -0.197 0.000 2.840 10 T HA 0.746 5.111 4.350 0.024 0.000 0.287 10 T C -0.624 173.973 174.700 -0.172 0.000 0.991 10 T CA -0.705 61.328 62.100 -0.112 0.000 0.964 10 T CB 1.129 69.955 68.868 -0.071 0.000 0.954 10 T HN 0.683 nan 8.240 nan 0.000 0.438 11 A N 4.271 127.094 122.820 0.005 0.000 2.304 11 A HA 0.841 5.176 4.320 0.024 0.000 0.314 11 A C -0.529 177.140 177.584 0.143 0.000 1.187 11 A CA -0.800 51.316 52.037 0.132 0.000 0.810 11 A CB 0.522 19.699 19.000 0.295 0.000 1.183 11 A HN 0.831 nan 8.150 nan 0.000 0.487 12 M N 2.901 122.569 119.600 0.113 0.000 2.142 12 M HA 0.318 4.813 4.480 0.024 0.000 0.299 12 M C 0.288 176.643 176.300 0.091 0.000 0.960 12 M CA -0.289 55.061 55.300 0.084 0.000 0.920 12 M CB 2.206 34.825 32.600 0.032 0.000 1.541 12 M HN 0.754 nan 8.290 nan 0.000 0.429 13 S N 2.963 118.728 115.700 0.108 0.000 2.603 13 S HA 0.713 5.197 4.470 0.024 0.000 0.268 13 S C -0.042 174.588 174.600 0.050 0.000 1.317 13 S CA -0.756 57.503 58.200 0.097 0.000 1.012 13 S CB 0.747 64.031 63.200 0.141 0.000 0.926 13 S HN 0.858 nan 8.310 nan 0.000 0.539 14 R N -0.646 119.880 120.500 0.042 0.000 2.924 14 R HA 0.332 4.687 4.340 0.024 0.000 0.233 14 R C -3.448 172.863 176.300 0.019 0.000 1.685 14 R CA -1.414 54.696 56.100 0.016 0.000 1.462 14 R CB -0.360 29.946 30.300 0.010 0.000 1.542 14 R HN 0.346 nan 8.270 nan 0.000 0.667 15 P HA 0.016 nan 4.420 nan 0.000 0.262 15 P C 0.988 178.297 177.300 0.014 0.000 1.182 15 P CA 1.859 64.974 63.100 0.025 0.000 0.761 15 P CB 0.882 32.600 31.700 0.030 0.000 0.795 16 G N 3.315 112.124 108.800 0.015 0.000 2.199 16 G HA2 -0.297 3.678 3.960 0.024 0.000 0.254 16 G HA3 -0.297 3.678 3.960 0.024 0.000 0.254 16 G C 0.623 175.527 174.900 0.007 0.000 0.982 16 G CA -0.262 44.844 45.100 0.009 0.000 0.632 16 G HN 0.574 nan 8.290 nan 0.000 0.529 17 R N 0.286 120.791 120.500 0.008 0.000 2.748 17 R HA 0.503 4.858 4.340 0.024 0.000 0.395 17 R C 1.016 177.322 176.300 0.010 0.000 1.128 17 R CA 0.371 56.475 56.100 0.006 0.000 1.042 17 R CB 0.598 30.898 30.300 0.001 0.000 1.392 17 R HN 1.478 nan 8.270 nan 0.000 0.582 18 G N 1.051 109.860 108.800 0.014 0.000 2.660 18 G HA2 -0.207 3.768 3.960 0.024 0.000 0.247 18 G HA3 -0.207 3.768 3.960 0.024 0.000 0.247 18 G C -0.725 174.192 174.900 0.029 0.000 1.328 18 G CA -0.914 44.197 45.100 0.019 0.000 0.884 18 G HN 0.146 nan 8.290 nan 0.000 0.531 19 E N 0.847 121.067 120.200 0.034 0.000 2.374 19 E HA 0.381 4.746 4.350 0.024 0.000 0.260 19 E C -1.999 174.637 176.600 0.061 0.000 1.101 19 E CA -1.247 55.181 56.400 0.047 0.000 0.907 19 E CB 0.270 29.999 29.700 0.048 0.000 1.014 19 E HN 0.258 nan 8.360 nan 0.000 0.427 20 P HA -0.021 nan 4.420 nan 0.000 0.264 20 P C -0.140 177.231 177.300 0.118 0.000 1.183 20 P CA 0.425 63.587 63.100 0.103 0.000 0.763 20 P CB 0.410 32.191 31.700 0.135 0.000 0.807 21 R N 3.272 123.833 120.500 0.101 0.000 2.390 21 R HA 0.387 4.741 4.340 0.024 0.000 0.291 21 R C -1.098 175.298 176.300 0.160 0.000 1.070 21 R CA -0.414 55.746 56.100 0.100 0.000 1.014 21 R CB 0.116 30.438 30.300 0.036 0.000 1.007 21 R HN 0.369 nan 8.270 nan 0.000 0.466 22 F N 6.013 125.979 119.950 0.028 0.000 2.449 22 F HA 0.500 5.041 4.527 0.024 0.000 0.342 22 F C -1.125 174.684 175.800 0.015 0.000 1.127 22 F CA -0.738 57.268 58.000 0.010 0.000 0.975 22 F CB 0.925 39.946 39.000 0.035 0.000 1.146 22 F HN 0.350 nan 8.300 nan 0.000 0.444 23 I N 5.516 125.692 120.570 -0.657 0.000 2.509 23 I HA 0.703 4.888 4.170 0.024 0.000 0.293 23 I C -0.756 174.887 176.117 -0.791 0.000 1.020 23 I CA -0.908 60.088 61.300 -0.507 0.000 1.088 23 I CB 1.971 39.815 38.000 -0.261 0.000 1.267 23 I HN 0.742 nan 8.210 nan 0.000 0.430 24 A N 6.013 128.508 122.820 -0.542 0.000 2.356 24 A HA 0.861 5.195 4.320 0.024 0.000 0.310 24 A C -0.863 176.615 177.584 -0.177 0.000 1.075 24 A CA -0.574 51.224 52.037 -0.398 0.000 0.746 24 A CB 1.649 20.147 19.000 -0.836 0.000 1.221 24 A HN 0.582 nan 8.150 nan 0.000 0.443 25 V N -0.276 119.671 119.914 0.054 0.000 2.823 25 V HA 0.997 5.131 4.120 0.024 0.000 0.312 25 V C 0.107 176.264 176.094 0.106 0.000 1.072 25 V CA -0.159 62.168 62.300 0.045 0.000 0.937 25 V CB 1.555 33.427 31.823 0.081 0.000 1.013 25 V HN 1.463 nan 8.190 nan 0.000 0.430 26 G N 1.837 110.476 108.800 -0.268 0.000 2.461 26 G HA2 0.694 4.669 3.960 0.024 0.000 0.323 26 G HA3 0.694 4.669 3.960 0.024 0.000 0.323 26 G C -1.952 172.658 174.900 -0.484 0.000 1.229 26 G CA -0.607 44.065 45.100 -0.714 0.000 0.941 26 G HN 0.670 nan 8.290 nan 0.000 0.477 27 Y N 0.448 120.737 120.300 -0.018 0.000 2.462 27 Y HA 0.523 5.088 4.550 0.026 0.000 0.346 27 Y C -0.089 176.109 175.900 0.496 0.000 0.976 27 Y CA -0.762 57.548 58.100 0.351 0.000 1.044 27 Y CB 2.908 41.571 38.460 0.339 0.000 1.230 27 Y HN 0.362 nan 8.280 nan 0.000 0.455 28 V N 4.499 124.804 119.914 0.652 0.000 2.357 28 V HA 0.275 4.410 4.120 0.024 0.000 0.284 28 V C -0.225 176.135 176.094 0.442 0.000 1.018 28 V CA -0.771 61.784 62.300 0.424 0.000 0.841 28 V CB 0.807 32.767 31.823 0.228 0.000 0.991 28 V HN 0.981 nan 8.190 nan 0.000 0.437 29 D N 3.464 124.082 120.400 0.364 0.000 3.740 29 D HA -0.242 4.412 4.640 0.024 0.000 0.147 29 D C 0.472 176.999 176.300 0.378 0.000 0.885 29 D CA 1.794 55.981 54.000 0.312 0.000 1.051 29 D CB -0.292 40.700 40.800 0.320 0.000 0.480 29 D HN 0.699 nan 8.370 nan 0.000 0.469 30 D N 0.765 121.404 120.400 0.398 0.000 2.395 30 D HA 0.152 4.807 4.640 0.024 0.000 0.226 30 D C -0.286 176.467 176.300 0.756 0.000 1.146 30 D CA 0.411 54.713 54.000 0.502 0.000 0.830 30 D CB 0.153 41.120 40.800 0.280 0.000 0.958 30 D HN 0.052 nan 8.370 nan 0.000 0.501 31 T N 0.933 115.904 114.554 0.694 0.000 2.809 31 T HA 0.160 4.525 4.350 0.024 0.000 0.296 31 T C 0.016 174.853 174.700 0.228 0.000 1.015 31 T CA -0.558 61.832 62.100 0.482 0.000 0.954 31 T CB 2.350 71.515 68.868 0.494 0.000 0.950 31 T HN -0.032 nan 8.240 nan 0.000 0.450 32 Q N 2.528 122.171 119.800 -0.263 0.000 2.332 32 Q HA 0.284 4.639 4.340 0.024 0.000 0.263 32 Q C -0.143 175.728 176.000 -0.215 0.000 0.979 32 Q CA -0.055 55.316 55.803 -0.721 0.000 0.885 32 Q CB 0.362 28.567 28.738 -0.888 0.000 1.218 32 Q HN 0.834 nan 8.270 nan 0.000 0.405 33 F N 2.095 121.840 119.950 -0.343 0.000 2.834 33 F HA 0.307 4.847 4.527 0.023 0.000 0.332 33 F C -0.491 175.185 175.800 -0.208 0.000 1.056 33 F CA -0.408 57.359 58.000 -0.388 0.000 1.178 33 F CB 0.375 39.012 39.000 -0.605 0.000 1.037 33 F HN 0.185 nan 8.300 nan 0.000 0.580 34 V N 0.429 119.983 119.914 -0.600 0.000 3.114 34 V HA 0.828 4.962 4.120 0.024 0.000 0.308 34 V C -0.912 175.075 176.094 -0.179 0.000 1.168 34 V CA -1.221 60.941 62.300 -0.230 0.000 1.015 34 V CB 1.959 33.727 31.823 -0.092 0.000 1.050 34 V HN 0.569 nan 8.190 nan 0.000 0.433 35 R N 1.801 122.283 120.500 -0.030 0.000 2.739 35 R HA 0.861 5.216 4.340 0.024 0.000 0.271 35 R C -2.216 174.110 176.300 0.044 0.000 1.010 35 R CA -0.664 55.404 56.100 -0.054 0.000 0.897 35 R CB 2.318 32.566 30.300 -0.086 0.000 1.236 35 R HN 0.911 nan 8.270 nan 0.000 0.466 36 F N 1.310 121.122 119.950 -0.230 0.000 2.596 36 F HA 0.442 4.983 4.527 0.023 0.000 0.311 36 F C -1.882 173.819 175.800 -0.164 0.000 1.116 36 F CA -0.555 57.340 58.000 -0.174 0.000 0.957 36 F CB 2.504 41.333 39.000 -0.286 0.000 1.250 36 F HN 0.740 nan 8.300 nan 0.000 0.444 37 D N 2.490 122.450 120.400 -0.734 0.000 2.736 37 D HA 0.195 4.850 4.640 0.024 0.000 0.243 37 D C 0.337 176.271 176.300 -0.611 0.000 1.304 37 D CA 0.004 53.724 54.000 -0.467 0.000 0.934 37 D CB 2.033 42.665 40.800 -0.279 0.000 1.382 37 D HN 0.495 nan 8.370 nan 0.000 0.571 38 S N 2.285 117.812 115.700 -0.288 0.000 2.507 38 S HA -0.129 4.356 4.470 0.024 0.000 0.235 38 S C 0.988 175.529 174.600 -0.098 0.000 0.988 38 S CA 0.689 58.822 58.200 -0.112 0.000 0.944 38 S CB 0.114 63.426 63.200 0.186 0.000 0.762 38 S HN 0.363 nan 8.310 nan 0.000 0.526 39 D N 1.918 122.250 120.400 -0.113 0.000 2.349 39 D HA 0.404 5.059 4.640 0.024 0.000 0.215 39 D C 0.884 177.122 176.300 -0.103 0.000 1.016 39 D CA 0.444 54.395 54.000 -0.081 0.000 0.870 39 D CB 0.020 40.782 40.800 -0.063 0.000 0.917 39 D HN 0.598 nan 8.370 nan 0.000 0.524 40 A N 0.406 123.131 122.820 -0.159 0.000 2.466 40 A HA 0.406 4.741 4.320 0.024 0.000 0.238 40 A C 1.718 179.240 177.584 -0.103 0.000 1.074 40 A CA 0.441 52.392 52.037 -0.144 0.000 0.774 40 A CB 0.425 19.306 19.000 -0.198 0.000 1.015 40 A HN 0.156 nan 8.150 nan 0.000 0.498 41 A N 1.323 124.096 122.820 -0.078 0.000 1.917 41 A HA 0.042 4.377 4.320 0.024 0.000 0.219 41 A C 1.222 178.777 177.584 -0.047 0.000 1.182 41 A CA 2.061 54.065 52.037 -0.054 0.000 0.633 41 A CB -0.371 18.601 19.000 -0.046 0.000 0.819 41 A HN 0.999 nan 8.150 nan 0.000 0.448 42 S N 0.692 116.358 115.700 -0.056 0.000 2.395 42 S HA 0.454 4.939 4.470 0.024 0.000 0.207 42 S C -2.954 171.613 174.600 -0.056 0.000 1.454 42 S CA -1.011 57.167 58.200 -0.037 0.000 1.211 42 S CB 1.190 64.377 63.200 -0.021 0.000 1.093 42 S HN 0.155 nan 8.310 nan 0.000 0.472 43 P HA 0.174 nan 4.420 nan 0.000 0.261 43 P C -0.246 177.070 177.300 0.027 0.000 1.203 43 P CA 0.123 63.102 63.100 -0.202 0.000 0.767 43 P CB 0.206 31.776 31.700 -0.216 0.000 0.785 44 R N 0.344 120.861 120.500 0.027 0.000 2.680 44 R HA 0.566 4.921 4.340 0.024 0.000 0.269 44 R C -1.160 175.368 176.300 0.379 0.000 1.026 44 R CA -0.914 55.358 56.100 0.287 0.000 0.889 44 R CB 0.146 30.532 30.300 0.145 0.000 1.241 44 R HN 0.073 nan 8.270 nan 0.000 0.463 45 T N 1.876 116.763 114.554 0.554 0.000 2.853 45 T HA 0.128 4.493 4.350 0.024 0.000 0.298 45 T C -0.443 174.461 174.700 0.340 0.000 0.978 45 T CA -0.014 62.429 62.100 0.571 0.000 1.152 45 T CB 0.427 69.717 68.868 0.704 0.000 0.914 45 T HN 0.436 nan 8.240 nan 0.000 0.539 46 E N 3.793 124.119 120.200 0.209 0.000 2.238 46 E HA 0.345 4.709 4.350 0.024 0.000 0.267 46 E C -2.497 174.116 176.600 0.021 0.000 0.887 46 E CA -2.497 53.877 56.400 -0.043 0.000 0.769 46 E CB 1.853 31.507 29.700 -0.076 0.000 1.187 46 E HN 0.358 nan 8.360 nan 0.000 0.416 47 P HA 0.137 nan 4.420 nan 0.000 0.275 47 P C -0.225 177.036 177.300 -0.064 0.000 1.228 47 P CA -0.299 62.822 63.100 0.035 0.000 0.786 47 P CB 1.024 32.685 31.700 -0.064 0.000 0.927 48 R N 0.559 121.002 120.500 -0.095 0.000 2.541 48 R HA 0.477 4.832 4.340 0.024 0.000 0.332 48 R C 0.038 176.217 176.300 -0.201 0.000 0.951 48 R CA -0.231 55.780 56.100 -0.148 0.000 1.136 48 R CB 0.745 30.946 30.300 -0.165 0.000 1.449 48 R HN 0.555 nan 8.270 nan 0.000 0.531 49 A N 1.031 123.664 122.820 -0.311 0.000 2.449 49 A HA 0.627 4.961 4.320 0.024 0.000 0.302 49 A C -2.251 175.036 177.584 -0.495 0.000 1.048 49 A CA -1.288 50.455 52.037 -0.490 0.000 0.708 49 A CB 1.963 20.400 19.000 -0.938 0.000 1.274 49 A HN -0.196 nan 8.150 nan 0.000 0.410 50 P HA -0.132 nan 4.420 nan 0.000 0.218 50 P C 1.301 178.559 177.300 -0.068 0.000 1.148 50 P CA 1.469 64.492 63.100 -0.127 0.000 0.822 50 P CB -0.035 31.657 31.700 -0.012 0.000 0.784 51 W N -1.405 119.917 121.300 0.036 0.000 2.699 51 W HA 0.116 4.790 4.660 0.023 0.000 0.249 51 W C 1.117 177.663 176.519 0.044 0.000 1.280 51 W CA -0.088 57.276 57.345 0.031 0.000 1.345 51 W CB -1.182 28.282 29.460 0.005 0.000 1.128 51 W HN -0.077 nan 8.180 nan 0.000 0.642 52 I N 1.644 122.117 120.570 -0.161 0.000 3.226 52 I HA -0.042 4.143 4.170 0.024 0.000 0.277 52 I C 2.166 178.406 176.117 0.205 0.000 1.243 52 I CA 0.942 62.227 61.300 -0.025 0.000 1.459 52 I CB -0.248 37.642 38.000 -0.185 0.000 1.093 52 I HN -0.138 nan 8.210 nan 0.000 0.453 53 E N 0.296 120.601 120.200 0.174 0.000 2.204 53 E HA -0.285 4.079 4.350 0.024 0.000 0.195 53 E C 1.835 178.588 176.600 0.254 0.000 0.990 53 E CA 1.240 57.776 56.400 0.227 0.000 0.821 53 E CB -0.137 29.610 29.700 0.079 0.000 0.750 53 E HN 0.702 nan 8.360 nan 0.000 0.477 54 Q N 0.929 120.847 119.800 0.196 0.000 2.436 54 Q HA -0.033 4.322 4.340 0.024 0.000 0.209 54 Q C 0.119 176.220 176.000 0.168 0.000 0.965 54 Q CA 0.493 56.395 55.803 0.166 0.000 0.910 54 Q CB 0.046 28.866 28.738 0.137 0.000 0.980 54 Q HN 0.033 nan 8.270 nan 0.000 0.491 55 E N 1.978 122.263 120.200 0.142 0.000 2.414 55 E HA 0.146 4.510 4.350 0.024 0.000 0.263 55 E C 0.305 177.032 176.600 0.212 0.000 1.000 55 E CA 0.535 56.923 56.400 -0.021 0.000 0.914 55 E CB 0.660 29.917 29.700 -0.739 0.000 0.948 55 E HN 0.372 nan 8.360 nan 0.000 0.444 56 G N 3.022 111.933 108.800 0.185 0.000 2.684 56 G HA2 0.124 4.098 3.960 0.024 0.000 0.255 56 G HA3 0.124 4.098 3.960 0.024 0.000 0.255 56 G C -1.546 173.579 174.900 0.375 0.000 1.219 56 G CA -0.937 44.318 45.100 0.258 0.000 0.901 56 G HN 0.304 nan 8.290 nan 0.000 0.548 57 P HA -0.083 nan 4.420 nan 0.000 0.218 57 P C 1.641 179.118 177.300 0.295 0.000 1.148 57 P CA 0.961 64.272 63.100 0.351 0.000 0.822 57 P CB 0.272 32.101 31.700 0.215 0.000 0.784 58 E N -1.391 118.941 120.200 0.220 0.000 2.110 58 E HA -0.210 4.155 4.350 0.024 0.000 0.193 58 E C 2.006 178.689 176.600 0.139 0.000 0.988 58 E CA 1.096 57.592 56.400 0.161 0.000 0.804 58 E CB -1.043 28.741 29.700 0.141 0.000 0.745 58 E HN 0.409 nan 8.360 nan 0.000 0.458 59 Y N 0.101 120.402 120.300 0.002 0.000 2.097 59 Y HA -0.257 4.306 4.550 0.023 0.000 0.282 59 Y C 2.028 177.791 175.900 -0.228 0.000 1.152 59 Y CA 1.912 59.902 58.100 -0.183 0.000 1.136 59 Y CB -0.514 37.739 38.460 -0.346 0.000 0.975 59 Y HN -0.004 nan 8.280 nan 0.000 0.498 60 W N 0.644 122.087 121.300 0.239 0.000 2.388 60 W HA -0.130 4.540 4.660 0.018 0.000 0.294 60 W C 2.125 178.665 176.519 0.035 0.000 1.212 60 W CA 0.896 58.327 57.345 0.143 0.000 1.271 60 W CB -0.331 29.248 29.460 0.199 0.000 1.126 60 W HN 0.056 nan 8.180 nan 0.000 0.535 61 D N -0.008 120.529 120.400 0.229 0.000 2.117 61 D HA -0.159 4.496 4.640 0.024 0.000 0.198 61 D C 2.062 178.359 176.300 -0.004 0.000 0.982 61 D CA 1.274 55.343 54.000 0.115 0.000 0.828 61 D CB -0.410 40.452 40.800 0.104 0.000 0.967 61 D HN -0.026 nan 8.370 nan 0.000 0.464 62 R N 1.257 121.711 120.500 -0.076 0.000 2.073 62 R HA 0.001 4.355 4.340 0.024 0.000 0.234 62 R C 1.754 177.863 176.300 -0.319 0.000 1.134 62 R CA 1.263 57.257 56.100 -0.178 0.000 0.952 62 R CB -0.637 29.555 30.300 -0.180 0.000 0.850 62 R HN 0.154 nan 8.270 nan 0.000 0.433 63 N N -0.824 117.632 118.700 -0.407 0.000 2.061 63 N HA -0.156 4.599 4.740 0.024 0.000 0.193 63 N C 1.371 176.605 175.510 -0.459 0.000 1.030 63 N CA 2.223 54.945 53.050 -0.547 0.000 0.856 63 N CB -0.185 38.078 38.487 -0.372 0.000 1.023 63 N HN 0.319 nan 8.380 nan 0.000 0.424 64 T N 1.226 115.719 114.554 -0.101 0.000 2.746 64 T HA -0.175 4.190 4.350 0.024 0.000 0.267 64 T C 1.917 176.533 174.700 -0.140 0.000 1.039 64 T CA 1.010 63.118 62.100 0.013 0.000 1.142 64 T CB -0.209 68.773 68.868 0.189 0.000 0.866 64 T HN 0.346 nan 8.240 nan 0.000 0.444 65 Q N 0.349 120.057 119.800 -0.153 0.000 2.061 65 Q HA -0.112 4.243 4.340 0.024 0.000 0.204 65 Q C 2.300 178.139 176.000 -0.268 0.000 0.984 65 Q CA 1.480 57.186 55.803 -0.163 0.000 0.846 65 Q CB -0.308 28.352 28.738 -0.130 0.000 0.902 65 Q HN 0.528 nan 8.270 nan 0.000 0.421 66 I N 0.006 120.327 120.570 -0.414 0.000 2.179 66 I HA -0.275 3.910 4.170 0.024 0.000 0.242 66 I C 1.843 177.641 176.117 -0.531 0.000 1.088 66 I CA 1.104 62.099 61.300 -0.508 0.000 1.357 66 I CB -0.248 37.337 38.000 -0.692 0.000 1.051 66 I HN 0.204 nan 8.210 nan 0.000 0.409 67 F N 1.027 120.657 119.950 -0.533 0.000 2.259 67 F HA -0.099 4.442 4.527 0.024 0.000 0.298 67 F C 2.394 177.667 175.800 -0.877 0.000 1.088 67 F CA 1.006 58.491 58.000 -0.858 0.000 1.358 67 F CB -0.846 37.330 39.000 -1.372 0.000 1.040 67 F HN -0.082 nan 8.300 nan 0.000 0.505 68 K N -0.355 119.786 120.400 -0.432 0.000 2.097 68 K HA -0.106 4.229 4.320 0.024 0.000 0.205 68 K C 2.009 178.509 176.600 -0.167 0.000 1.050 68 K CA 1.775 57.974 56.287 -0.146 0.000 0.938 68 K CB -0.504 31.991 32.500 -0.007 0.000 0.718 68 K HN 0.168 nan 8.250 nan 0.000 0.442 69 T N 1.155 115.585 114.554 -0.208 0.000 2.708 69 T HA -0.115 4.250 4.350 0.024 0.000 0.266 69 T C 1.461 176.029 174.700 -0.220 0.000 1.037 69 T CA 1.516 63.509 62.100 -0.178 0.000 1.146 69 T CB -0.358 68.409 68.868 -0.169 0.000 0.865 69 T HN 0.349 nan 8.240 nan 0.000 0.435 70 N N 0.403 118.897 118.700 -0.343 0.000 2.166 70 N HA -0.101 4.654 4.740 0.024 0.000 0.186 70 N C 1.904 177.058 175.510 -0.592 0.000 1.019 70 N CA 1.355 54.149 53.050 -0.427 0.000 0.856 70 N CB -0.206 37.882 38.487 -0.665 0.000 0.993 70 N HN 0.286 nan 8.380 nan 0.000 0.426 71 T N 1.203 115.331 114.554 -0.709 0.000 2.665 71 T HA -0.158 4.206 4.350 0.024 0.000 0.268 71 T C 1.815 176.466 174.700 -0.082 0.000 1.035 71 T CA 1.123 63.018 62.100 -0.342 0.000 1.151 71 T CB -0.157 68.698 68.868 -0.022 0.000 0.862 71 T HN 0.243 nan 8.240 nan 0.000 0.438 72 Q N 0.606 120.358 119.800 -0.080 0.000 2.049 72 Q HA -0.019 4.335 4.340 0.024 0.000 0.198 72 Q C 2.688 178.675 176.000 -0.023 0.000 0.971 72 Q CA 1.370 57.155 55.803 -0.029 0.000 0.833 72 Q CB -1.144 27.572 28.738 -0.036 0.000 0.896 72 Q HN 0.507 nan 8.270 nan 0.000 0.434 73 T N 0.669 115.191 114.554 -0.054 0.000 2.746 73 T HA -0.146 4.219 4.350 0.024 0.000 0.267 73 T C 1.674 176.326 174.700 -0.080 0.000 1.039 73 T CA 1.265 63.317 62.100 -0.080 0.000 1.142 73 T CB -0.412 68.379 68.868 -0.128 0.000 0.866 73 T HN 0.254 nan 8.240 nan 0.000 0.444 74 Y N 1.324 121.603 120.300 -0.034 0.000 2.352 74 Y HA 0.019 4.584 4.550 0.024 0.000 0.292 74 Y C 2.605 178.544 175.900 0.065 0.000 1.136 74 Y CA 0.670 58.808 58.100 0.063 0.000 1.227 74 Y CB -0.175 38.383 38.460 0.164 0.000 0.991 74 Y HN 0.078 nan 8.280 nan 0.000 0.545 75 R N -0.184 120.412 120.500 0.161 0.000 2.092 75 R HA -0.132 4.222 4.340 0.024 0.000 0.231 75 R C 1.973 178.298 176.300 0.041 0.000 1.119 75 R CA 1.314 57.476 56.100 0.104 0.000 0.970 75 R CB -0.133 30.214 30.300 0.078 0.000 0.864 75 R HN 0.259 nan 8.270 nan 0.000 0.440 76 E N 0.376 120.578 120.200 0.003 0.000 2.072 76 E HA -0.091 4.274 4.350 0.024 0.000 0.191 76 E C 2.056 178.611 176.600 -0.075 0.000 0.985 76 E CA 1.151 57.528 56.400 -0.038 0.000 0.801 76 E CB -0.120 29.553 29.700 -0.046 0.000 0.750 76 E HN 0.165 nan 8.360 nan 0.000 0.452 77 S N 1.079 116.732 115.700 -0.079 0.000 2.382 77 S HA -0.070 4.415 4.470 0.024 0.000 0.228 77 S C 2.150 176.671 174.600 -0.131 0.000 1.027 77 S CA 0.630 58.755 58.200 -0.124 0.000 0.991 77 S CB -0.186 62.921 63.200 -0.154 0.000 0.823 77 S HN 0.163 nan 8.310 nan 0.000 0.469 78 L N 1.008 122.222 121.223 -0.016 0.000 2.046 78 L HA -0.090 4.264 4.340 0.024 0.000 0.208 78 L C 2.742 179.571 176.870 -0.069 0.000 1.077 78 L CA 1.238 56.088 54.840 0.018 0.000 0.747 78 L CB -0.371 41.769 42.059 0.135 0.000 0.896 78 L HN 0.241 nan 8.230 nan 0.000 0.432 79 R N 0.447 120.903 120.500 -0.075 0.000 2.081 79 R HA -0.183 4.172 4.340 0.024 0.000 0.235 79 R C 1.992 178.153 176.300 -0.232 0.000 1.131 79 R CA 2.093 58.130 56.100 -0.106 0.000 0.960 79 R CB -0.278 29.978 30.300 -0.073 0.000 0.856 79 R HN 0.511 nan 8.270 nan 0.000 0.436 80 N N -0.100 118.401 118.700 -0.331 0.000 2.084 80 N HA -0.183 4.571 4.740 0.024 0.000 0.190 80 N C 1.697 176.553 175.510 -1.090 0.000 1.030 80 N CA 1.100 53.770 53.050 -0.634 0.000 0.849 80 N CB -0.092 38.059 38.487 -0.560 0.000 1.012 80 N HN 0.073 nan 8.380 nan 0.000 0.423 81 L N 1.286 122.020 121.223 -0.815 0.000 2.141 81 L HA -0.053 4.301 4.340 0.024 0.000 0.209 81 L C 2.390 179.020 176.870 -0.401 0.000 1.094 81 L CA 1.158 55.546 54.840 -0.753 0.000 0.763 81 L CB -0.491 41.016 42.059 -0.920 0.000 0.908 81 L HN 0.125 nan 8.230 nan 0.000 0.437 82 R N -0.351 119.979 120.500 -0.284 0.000 2.083 82 R HA -0.178 4.176 4.340 0.024 0.000 0.237 82 R C 2.158 178.407 176.300 -0.086 0.000 1.137 82 R CA 1.633 57.655 56.100 -0.131 0.000 0.951 82 R CB -0.664 29.582 30.300 -0.090 0.000 0.851 82 R HN 0.464 nan 8.270 nan 0.000 0.434 83 G N -0.406 108.285 108.800 -0.182 0.000 2.418 83 G HA2 -0.248 3.727 3.960 0.024 0.000 0.217 83 G HA3 -0.248 3.727 3.960 0.024 0.000 0.217 83 G C 0.981 175.867 174.900 -0.025 0.000 1.158 83 G CA 0.523 45.555 45.100 -0.113 0.000 0.771 83 G HN 0.319 nan 8.290 nan 0.000 0.545 84 Y N -0.398 119.797 120.300 -0.174 0.000 2.333 84 Y HA 0.006 4.571 4.550 0.024 0.000 0.290 84 Y C 1.743 177.413 175.900 -0.383 0.000 1.144 84 Y CA -0.096 57.812 58.100 -0.319 0.000 1.228 84 Y CB -0.624 37.547 38.460 -0.482 0.000 0.985 84 Y HN 0.319 nan 8.280 nan 0.000 0.542 85 Y N -0.058 120.299 120.300 0.096 0.000 2.555 85 Y HA 0.189 4.754 4.550 0.024 0.000 0.259 85 Y C 0.374 176.306 175.900 0.054 0.000 1.179 85 Y CA -0.800 57.349 58.100 0.082 0.000 1.230 85 Y CB -0.486 38.039 38.460 0.108 0.000 1.146 85 Y HN 0.093 nan 8.280 nan 0.000 0.526 86 N N 0.951 119.729 118.700 0.131 0.000 2.721 86 N HA -0.243 4.512 4.740 0.024 0.000 0.249 86 N C -0.528 175.040 175.510 0.096 0.000 1.072 86 N CA 0.767 53.871 53.050 0.089 0.000 0.710 86 N CB -1.253 37.280 38.487 0.077 0.000 0.993 86 N HN 0.552 nan 8.380 nan 0.000 0.547 87 Q N 0.324 120.184 119.800 0.100 0.000 2.260 87 Q HA 0.376 4.731 4.340 0.024 0.000 0.242 87 Q C 0.622 176.672 176.000 0.084 0.000 0.932 87 Q CA -0.452 55.410 55.803 0.098 0.000 0.891 87 Q CB 0.917 29.694 28.738 0.065 0.000 1.222 87 Q HN 0.396 nan 8.270 nan 0.000 0.453 88 S N 0.546 116.308 115.700 0.104 0.000 2.593 88 S HA 0.046 4.531 4.470 0.024 0.000 0.269 88 S C 0.453 175.114 174.600 0.103 0.000 1.334 88 S CA -0.550 57.702 58.200 0.086 0.000 1.015 88 S CB 0.804 64.050 63.200 0.075 0.000 0.912 88 S HN 0.659 nan 8.310 nan 0.000 0.541 89 E N 0.664 120.907 120.200 0.072 0.000 2.482 89 E HA 0.020 4.385 4.350 0.024 0.000 0.196 89 E C 1.778 178.423 176.600 0.075 0.000 1.047 89 E CA 0.557 57.000 56.400 0.071 0.000 0.869 89 E CB -0.209 29.518 29.700 0.045 0.000 0.836 89 E HN 0.797 nan 8.360 nan 0.000 0.520 90 A N 1.205 124.067 122.820 0.070 0.000 2.081 90 A HA 0.146 4.481 4.320 0.024 0.000 0.214 90 A C 1.389 178.993 177.584 0.034 0.000 1.158 90 A CA 0.589 52.653 52.037 0.045 0.000 0.724 90 A CB 0.030 19.049 19.000 0.032 0.000 0.826 90 A HN 0.206 nan 8.150 nan 0.000 0.463 91 G N -0.339 108.498 108.800 0.062 0.000 2.448 91 G HA2 0.458 4.433 3.960 0.024 0.000 0.285 91 G HA3 0.458 4.433 3.960 0.024 0.000 0.285 91 G C -0.337 174.480 174.900 -0.139 0.000 1.176 91 G CA -0.128 44.941 45.100 -0.052 0.000 0.852 91 G HN 0.163 nan 8.290 nan 0.000 0.530 92 S N 0.339 115.864 115.700 -0.291 0.000 2.525 92 S HA 0.511 4.996 4.470 0.024 0.000 0.278 92 S C -0.601 173.682 174.600 -0.529 0.000 1.234 92 S CA -0.328 57.727 58.200 -0.242 0.000 1.058 92 S CB 0.865 63.980 63.200 -0.142 0.000 0.983 92 S HN 0.673 nan 8.310 nan 0.000 0.495 93 H N 0.323 119.384 119.070 -0.016 0.000 2.928 93 H HA 0.637 5.208 4.556 0.024 0.000 0.371 93 H C -0.811 174.503 175.328 -0.025 0.000 1.186 93 H CA -0.686 55.315 56.048 -0.079 0.000 1.134 93 H CB 1.236 30.986 29.762 -0.020 0.000 1.824 93 H HN 0.423 nan 8.280 nan 0.000 0.554 94 I N 2.329 122.917 120.570 0.030 0.000 2.499 94 I HA 0.315 4.500 4.170 0.024 0.000 0.288 94 I C -0.784 175.439 176.117 0.177 0.000 1.048 94 I CA -0.463 60.886 61.300 0.081 0.000 1.062 94 I CB 1.859 39.867 38.000 0.013 0.000 1.238 94 I HN 0.295 nan 8.210 nan 0.000 0.426 95 I N 5.822 126.560 120.570 0.280 0.000 2.377 95 I HA 0.345 4.530 4.170 0.024 0.000 0.293 95 I C -0.379 175.901 176.117 0.272 0.000 0.987 95 I CA -0.406 61.099 61.300 0.340 0.000 1.185 95 I CB 1.511 39.771 38.000 0.434 0.000 1.341 95 I HN 0.517 nan 8.210 nan 0.000 0.455 96 Q N 5.773 125.731 119.800 0.265 0.000 2.342 96 Q HA 0.636 4.991 4.340 0.024 0.000 0.267 96 Q C -0.807 175.380 176.000 0.311 0.000 1.038 96 Q CA -0.865 55.082 55.803 0.241 0.000 0.832 96 Q CB 3.118 31.968 28.738 0.187 0.000 1.323 96 Q HN 0.465 nan 8.270 nan 0.000 0.448 97 R N 2.174 122.856 120.500 0.304 0.000 2.673 97 R HA 0.632 4.987 4.340 0.024 0.000 0.281 97 R C -1.724 174.665 176.300 0.148 0.000 0.991 97 R CA -0.510 55.772 56.100 0.303 0.000 0.896 97 R CB 1.612 32.169 30.300 0.429 0.000 1.201 97 R HN 0.707 nan 8.270 nan 0.000 0.457 98 M N 5.329 125.006 119.600 0.128 0.000 2.213 98 M HA 0.372 4.867 4.480 0.024 0.000 0.286 98 M C -2.021 174.301 176.300 0.037 0.000 1.008 98 M CA -0.704 54.547 55.300 -0.082 0.000 0.937 98 M CB 1.557 34.156 32.600 -0.001 0.000 1.600 98 M HN 0.741 nan 8.290 nan 0.000 0.450 99 Y N 2.524 122.730 120.300 -0.158 0.000 2.597 99 Y HA 0.993 5.557 4.550 0.024 0.000 0.340 99 Y C -0.558 175.393 175.900 0.085 0.000 1.097 99 Y CA -0.242 57.869 58.100 0.018 0.000 1.037 99 Y CB 1.433 39.921 38.460 0.047 0.000 1.305 99 Y HN 0.884 nan 8.280 nan 0.000 0.463 100 G N -0.456 108.564 108.800 0.366 0.000 2.343 100 G HA2 0.408 4.383 3.960 0.024 0.000 0.289 100 G HA3 0.408 4.383 3.960 0.024 0.000 0.289 100 G C -1.689 173.409 174.900 0.329 0.000 1.295 100 G CA -0.511 44.785 45.100 0.327 0.000 0.869 100 G HN 1.544 nan 8.290 nan 0.000 0.522 101 c N -0.597 118.154 118.600 0.253 0.000 2.634 101 c HA 0.881 5.465 4.570 0.024 0.000 0.313 101 c C -1.061 173.143 174.090 0.189 0.000 1.198 101 c CA -1.314 55.137 56.329 0.203 0.000 1.605 101 c CB 1.536 44.113 42.510 0.113 0.000 2.196 101 c HN 0.676 nan 8.230 nan 0.000 0.486 102 D N 1.848 122.353 120.400 0.176 0.000 2.192 102 D HA 0.673 5.328 4.640 0.024 0.000 0.246 102 D C -0.493 175.863 176.300 0.093 0.000 1.042 102 D CA -0.038 54.048 54.000 0.143 0.000 0.847 102 D CB 1.744 42.645 40.800 0.167 0.000 1.186 102 D HN 0.585 nan 8.370 nan 0.000 0.461 103 L N 1.094 122.371 121.223 0.090 0.000 2.334 103 L HA 0.598 4.953 4.340 0.024 0.000 0.276 103 L C 1.175 178.073 176.870 0.047 0.000 1.014 103 L CA -1.005 53.876 54.840 0.069 0.000 0.815 103 L CB 1.931 44.044 42.059 0.090 0.000 1.268 103 L HN 0.328 nan 8.230 nan 0.000 0.428 104 G N 1.214 110.030 108.800 0.027 0.000 2.621 104 G HA2 0.282 4.256 3.960 0.024 0.000 0.271 104 G HA3 0.282 4.256 3.960 0.024 0.000 0.271 104 G C -1.622 173.284 174.900 0.009 0.000 1.236 104 G CA -0.827 44.277 45.100 0.007 0.000 0.958 104 G HN 0.501 nan 8.290 nan 0.000 0.512 105 P HA -0.094 nan 4.420 nan 0.000 0.222 105 P C 0.907 178.218 177.300 0.017 0.000 1.147 105 P CA 1.484 64.580 63.100 -0.005 0.000 0.790 105 P CB 0.160 31.848 31.700 -0.019 0.000 0.780 106 D N -1.171 119.236 120.400 0.012 0.000 2.305 106 D HA 0.009 4.663 4.640 0.024 0.000 0.206 106 D C 1.543 177.851 176.300 0.014 0.000 0.974 106 D CA 1.267 55.273 54.000 0.010 0.000 0.871 106 D CB -0.503 40.298 40.800 0.001 0.000 0.947 106 D HN 0.269 nan 8.370 nan 0.000 0.516 107 G N 1.224 110.038 108.800 0.024 0.000 2.211 107 G HA2 -0.228 3.747 3.960 0.024 0.000 0.201 107 G HA3 -0.228 3.747 3.960 0.024 0.000 0.201 107 G C 0.352 175.258 174.900 0.009 0.000 0.997 107 G CA 0.042 45.156 45.100 0.023 0.000 0.652 107 G HN 0.687 nan 8.290 nan 0.000 0.500 108 R N 0.182 120.685 120.500 0.005 0.000 2.560 108 R HA 0.698 5.053 4.340 0.024 0.000 0.270 108 R C 0.310 176.613 176.300 0.004 0.000 1.074 108 R CA -0.781 55.317 56.100 -0.003 0.000 1.140 108 R CB 1.042 31.337 30.300 -0.008 0.000 1.073 108 R HN 0.454 nan 8.270 nan 0.000 0.527 109 L N 2.784 124.006 121.223 -0.002 0.000 2.534 109 L HA -0.008 4.346 4.340 0.024 0.000 0.271 109 L C 0.537 177.408 176.870 0.001 0.000 1.178 109 L CA 0.179 55.020 54.840 0.003 0.000 0.907 109 L CB 0.645 42.699 42.059 -0.009 0.000 1.164 109 L HN 0.837 nan 8.230 nan 0.000 0.482 110 L N 5.252 126.482 121.223 0.013 0.000 2.130 110 L HA 0.311 4.666 4.340 0.024 0.000 0.200 110 L C 0.840 177.704 176.870 -0.009 0.000 1.075 110 L CA 1.124 55.969 54.840 0.008 0.000 0.768 110 L CB -0.164 41.909 42.059 0.024 0.000 0.933 110 L HN 0.926 nan 8.230 nan 0.000 0.451 111 R N -2.286 118.209 120.500 -0.009 0.000 2.728 111 R HA 0.582 4.937 4.340 0.024 0.000 0.274 111 R C -0.832 175.409 176.300 -0.099 0.000 1.032 111 R CA -0.430 55.621 56.100 -0.081 0.000 0.866 111 R CB 0.300 30.515 30.300 -0.141 0.000 1.263 111 R HN -0.017 nan 8.270 nan 0.000 0.475 112 G N 0.306 109.003 108.800 -0.173 0.000 2.471 112 G HA2 0.633 4.608 3.960 0.024 0.000 0.332 112 G HA3 0.633 4.608 3.960 0.024 0.000 0.332 112 G C -1.174 173.537 174.900 -0.314 0.000 1.176 112 G CA -0.565 44.473 45.100 -0.102 0.000 0.949 112 G HN 0.551 nan 8.290 nan 0.000 0.488 113 H N 0.009 119.144 119.070 0.108 0.000 2.806 113 H HA 0.439 5.009 4.556 0.024 0.000 0.367 113 H C -1.655 173.779 175.328 0.176 0.000 1.136 113 H CA -0.529 55.589 56.048 0.116 0.000 1.178 113 H CB 3.050 32.871 29.762 0.099 0.000 1.718 113 H HN 0.520 nan 8.280 nan 0.000 0.540 114 D N 2.251 122.821 120.400 0.283 0.000 2.452 114 D HA 0.155 4.810 4.640 0.024 0.000 0.226 114 D C -1.056 175.453 176.300 0.349 0.000 1.366 114 D CA -0.298 53.887 54.000 0.309 0.000 0.986 114 D CB 1.230 42.173 40.800 0.238 0.000 1.420 114 D HN 0.473 nan 8.370 nan 0.000 0.583 115 Q N 1.241 121.242 119.800 0.335 0.000 2.372 115 Q HA 0.713 5.068 4.340 0.024 0.000 0.273 115 Q C -1.016 175.199 176.000 0.357 0.000 1.078 115 Q CA -0.960 55.046 55.803 0.339 0.000 0.806 115 Q CB 2.443 31.341 28.738 0.267 0.000 1.332 115 Q HN 0.265 nan 8.270 nan 0.000 0.435 116 S N 0.487 116.429 115.700 0.404 0.000 2.568 116 S HA 0.881 5.366 4.470 0.024 0.000 0.293 116 S C -1.303 173.535 174.600 0.397 0.000 1.089 116 S CA -0.703 57.751 58.200 0.422 0.000 0.945 116 S CB 1.863 65.379 63.200 0.527 0.000 1.077 116 S HN 0.674 nan 8.310 nan 0.000 0.485 117 A N 1.532 124.562 122.820 0.350 0.000 2.454 117 A HA 0.802 5.136 4.320 0.024 0.000 0.302 117 A C -2.062 175.710 177.584 0.313 0.000 1.079 117 A CA -0.537 51.693 52.037 0.321 0.000 0.731 117 A CB 1.200 20.338 19.000 0.231 0.000 1.299 117 A HN 0.752 nan 8.150 nan 0.000 0.413 118 Y N 1.111 121.484 120.300 0.121 0.000 2.338 118 Y HA 0.423 4.987 4.550 0.024 0.000 0.333 118 Y C -0.253 175.668 175.900 0.035 0.000 0.968 118 Y CA -0.942 57.171 58.100 0.023 0.000 1.123 118 Y CB 1.152 39.553 38.460 -0.097 0.000 1.165 118 Y HN 0.885 nan 8.280 nan 0.000 0.452 119 D N 4.468 124.650 120.400 -0.363 0.000 2.751 119 D HA -0.198 4.457 4.640 0.024 0.000 0.233 119 D C 1.186 177.422 176.300 -0.106 0.000 1.149 119 D CA 1.951 55.775 54.000 -0.293 0.000 0.682 119 D CB -1.152 39.392 40.800 -0.427 0.000 1.068 119 D HN 1.260 nan 8.370 nan 0.000 0.429 120 G N -0.436 108.352 108.800 -0.019 0.000 2.176 120 G HA2 -0.361 3.613 3.960 0.024 0.000 0.253 120 G HA3 -0.361 3.613 3.960 0.024 0.000 0.253 120 G C 0.279 175.212 174.900 0.054 0.000 0.979 120 G CA 0.668 45.781 45.100 0.021 0.000 0.641 120 G HN 0.612 nan 8.290 nan 0.000 0.530 121 K N 1.086 121.534 120.400 0.080 0.000 2.244 121 K HA 0.389 4.724 4.320 0.024 0.000 0.260 121 K C -0.478 176.239 176.600 0.195 0.000 0.951 121 K CA -0.863 55.493 56.287 0.115 0.000 0.826 121 K CB 0.751 33.308 32.500 0.096 0.000 1.108 121 K HN 0.088 nan 8.250 nan 0.000 0.433 122 D N 3.419 123.928 120.400 0.182 0.000 2.533 122 D HA -0.117 4.538 4.640 0.024 0.000 0.236 122 D C -0.062 176.410 176.300 0.286 0.000 1.137 122 D CA 0.906 55.038 54.000 0.221 0.000 0.867 122 D CB 0.616 41.516 40.800 0.166 0.000 1.170 122 D HN 0.565 nan 8.370 nan 0.000 0.474 123 Y N 3.238 123.649 120.300 0.185 0.000 2.569 123 Y HA 0.344 4.909 4.550 0.024 0.000 0.278 123 Y C 0.163 176.143 175.900 0.134 0.000 1.130 123 Y CA 0.084 58.292 58.100 0.180 0.000 1.280 123 Y CB 0.780 39.371 38.460 0.219 0.000 1.379 123 Y HN 0.407 nan 8.280 nan 0.000 0.508 124 I N 0.743 121.439 120.570 0.210 0.000 2.752 124 I HA 0.662 4.847 4.170 0.024 0.000 0.295 124 I C -1.869 174.467 176.117 0.365 0.000 1.219 124 I CA -0.996 60.389 61.300 0.142 0.000 1.030 124 I CB 2.064 40.032 38.000 -0.053 0.000 1.259 124 I HN 0.143 nan 8.210 nan 0.000 0.423 125 A N 6.244 129.311 122.820 0.412 0.000 2.455 125 A HA 0.651 4.986 4.320 0.024 0.000 0.300 125 A C -1.657 176.218 177.584 0.484 0.000 1.040 125 A CA -0.533 51.763 52.037 0.432 0.000 0.697 125 A CB 1.622 20.783 19.000 0.269 0.000 1.265 125 A HN 0.651 nan 8.150 nan 0.000 0.407 126 L N 2.311 123.737 121.223 0.338 0.000 2.410 126 L HA 0.240 4.595 4.340 0.024 0.000 0.273 126 L C 0.109 176.919 176.870 -0.100 0.000 1.144 126 L CA 0.071 54.800 54.840 -0.185 0.000 0.863 126 L CB -0.057 41.798 42.059 -0.339 0.000 1.140 126 L HN 0.706 nan 8.230 nan 0.000 0.463 127 N N 3.241 121.840 118.700 -0.168 0.000 2.399 127 N HA -0.029 4.725 4.740 0.024 0.000 0.250 127 N C 0.753 176.190 175.510 -0.122 0.000 1.272 127 N CA -0.069 52.924 53.050 -0.096 0.000 0.928 127 N CB 0.444 38.880 38.487 -0.085 0.000 1.158 127 N HN 0.704 nan 8.380 nan 0.000 0.463 128 E N 0.182 120.329 120.200 -0.090 0.000 2.265 128 E HA -0.214 4.151 4.350 0.024 0.000 0.196 128 E C 0.270 176.806 176.600 -0.106 0.000 0.996 128 E CA 1.044 57.380 56.400 -0.107 0.000 0.832 128 E CB 0.086 29.737 29.700 -0.081 0.000 0.756 128 E HN 0.555 nan 8.360 nan 0.000 0.491 129 D N 0.206 120.545 120.400 -0.100 0.000 2.350 129 D HA -0.191 4.464 4.640 0.024 0.000 0.216 129 D C 1.055 177.283 176.300 -0.119 0.000 0.968 129 D CA 0.454 54.397 54.000 -0.095 0.000 0.894 129 D CB -0.429 40.322 40.800 -0.082 0.000 0.909 129 D HN 0.364 nan 8.370 nan 0.000 0.520 130 L N -0.818 120.308 121.223 -0.162 0.000 4.001 130 L HA -0.253 4.101 4.340 0.024 0.000 0.413 130 L C 0.474 177.212 176.870 -0.220 0.000 1.185 130 L CA 0.604 55.328 54.840 -0.193 0.000 0.963 130 L CB -2.435 39.551 42.059 -0.121 0.000 1.976 130 L HN 0.099 nan 8.230 nan 0.000 0.939 131 S N -2.486 113.065 115.700 -0.247 0.000 2.648 131 S HA 0.164 4.649 4.470 0.024 0.000 0.270 131 S C 0.481 174.925 174.600 -0.260 0.000 1.082 131 S CA 0.363 58.443 58.200 -0.201 0.000 1.116 131 S CB 1.116 64.251 63.200 -0.108 0.000 1.040 131 S HN 0.610 nan 8.310 nan 0.000 0.572 132 S N 0.009 115.512 115.700 -0.328 0.000 2.634 132 S HA 0.801 5.285 4.470 0.024 0.000 0.296 132 S C -1.672 172.698 174.600 -0.384 0.000 1.104 132 S CA -0.886 57.160 58.200 -0.258 0.000 0.920 132 S CB 1.206 64.360 63.200 -0.077 0.000 1.111 132 S HN 0.370 nan 8.310 nan 0.000 0.493 133 W N 0.241 121.573 121.300 0.055 0.000 2.639 133 W HA 0.598 5.272 4.660 0.024 0.000 0.347 133 W C -0.451 176.085 176.519 0.029 0.000 1.067 133 W CA -0.606 56.779 57.345 0.066 0.000 1.218 133 W CB 2.042 31.553 29.460 0.085 0.000 1.393 133 W HN 0.564 nan 8.180 nan 0.000 0.557 134 T N 2.457 117.187 114.554 0.294 0.000 2.809 134 T HA 0.605 4.970 4.350 0.024 0.000 0.296 134 T C -0.287 174.482 174.700 0.114 0.000 1.015 134 T CA -0.464 61.731 62.100 0.158 0.000 0.954 134 T CB 0.623 69.559 68.868 0.115 0.000 0.950 134 T HN 0.485 nan 8.240 nan 0.000 0.450 135 A N 2.198 125.030 122.820 0.020 0.000 2.290 135 A HA 0.763 5.098 4.320 0.024 0.000 0.310 135 A C 1.361 178.888 177.584 -0.095 0.000 1.202 135 A CA -0.543 51.425 52.037 -0.115 0.000 0.837 135 A CB 0.521 19.402 19.000 -0.198 0.000 1.139 135 A HN 0.934 nan 8.150 nan 0.000 0.509 136 A N 2.028 124.773 122.820 -0.125 0.000 1.968 136 A HA 0.296 4.631 4.320 0.024 0.000 0.217 136 A C 0.670 178.238 177.584 -0.026 0.000 1.169 136 A CA 1.822 53.839 52.037 -0.033 0.000 0.638 136 A CB -0.376 18.642 19.000 0.030 0.000 0.812 136 A HN 0.972 nan 8.150 nan 0.000 0.446 137 D N -4.984 115.365 120.400 -0.085 0.000 2.768 137 D HA 0.237 4.891 4.640 0.024 0.000 0.327 137 D C 0.597 176.815 176.300 -0.136 0.000 1.302 137 D CA 0.274 54.245 54.000 -0.049 0.000 0.897 137 D CB -0.197 40.644 40.800 0.067 0.000 1.420 137 D HN -0.034 nan 8.370 nan 0.000 0.494 138 T N -3.121 111.362 114.554 -0.118 0.000 2.962 138 T HA 0.054 4.418 4.350 0.024 0.000 0.270 138 T C 1.816 176.337 174.700 -0.298 0.000 1.088 138 T CA 1.254 63.247 62.100 -0.179 0.000 1.127 138 T CB -0.569 68.220 68.868 -0.131 0.000 0.883 138 T HN 0.567 nan 8.240 nan 0.000 0.493 139 A N 1.982 124.599 122.820 -0.339 0.000 1.873 139 A HA 0.432 4.766 4.320 0.024 0.000 0.215 139 A C 2.823 180.097 177.584 -0.518 0.000 1.186 139 A CA 1.529 53.259 52.037 -0.512 0.000 0.616 139 A CB -1.399 17.174 19.000 -0.712 0.000 0.823 139 A HN 0.701 nan 8.150 nan 0.000 0.442 140 A N -0.703 121.790 122.820 -0.545 0.000 2.019 140 A HA -0.201 4.133 4.320 0.024 0.000 0.219 140 A C 2.043 179.270 177.584 -0.596 0.000 1.164 140 A CA 1.625 53.120 52.037 -0.902 0.000 0.644 140 A CB -0.554 17.761 19.000 -1.142 0.000 0.805 140 A HN 0.673 nan 8.150 nan 0.000 0.449 141 Q N -0.549 118.988 119.800 -0.439 0.000 2.170 141 Q HA -0.144 4.210 4.340 0.024 0.000 0.203 141 Q C 1.859 177.628 176.000 -0.386 0.000 0.976 141 Q CA 1.260 56.857 55.803 -0.342 0.000 0.858 141 Q CB -0.259 28.329 28.738 -0.249 0.000 0.907 141 Q HN 0.644 nan 8.270 nan 0.000 0.433 142 I N 0.283 120.551 120.570 -0.503 0.000 2.202 142 I HA -0.211 3.973 4.170 0.024 0.000 0.242 142 I C 2.123 177.940 176.117 -0.501 0.000 1.091 142 I CA 1.463 62.440 61.300 -0.538 0.000 1.368 142 I CB -1.565 35.904 38.000 -0.885 0.000 1.058 142 I HN 0.188 nan 8.210 nan 0.000 0.410 143 T N 0.601 114.811 114.554 -0.573 0.000 2.720 143 T HA -0.267 4.098 4.350 0.024 0.000 0.268 143 T C 1.884 176.022 174.700 -0.937 0.000 1.037 143 T CA 1.649 63.308 62.100 -0.735 0.000 1.144 143 T CB -0.291 68.148 68.868 -0.715 0.000 0.864 143 T HN 0.385 nan 8.240 nan 0.000 0.444 144 Q N 0.680 120.049 119.800 -0.720 0.000 2.061 144 Q HA -0.172 4.183 4.340 0.024 0.000 0.204 144 Q C 2.454 178.255 176.000 -0.332 0.000 0.984 144 Q CA 1.476 56.935 55.803 -0.573 0.000 0.846 144 Q CB -0.030 28.510 28.738 -0.331 0.000 0.902 144 Q HN 0.461 nan 8.270 nan 0.000 0.421 145 R N 0.044 120.385 120.500 -0.266 0.000 2.081 145 R HA -0.096 4.259 4.340 0.024 0.000 0.235 145 R C 2.421 178.657 176.300 -0.106 0.000 1.131 145 R CA 1.572 57.584 56.100 -0.147 0.000 0.960 145 R CB -0.074 30.138 30.300 -0.147 0.000 0.856 145 R HN 0.172 nan 8.270 nan 0.000 0.436 146 K N -0.477 119.822 120.400 -0.170 0.000 2.032 146 K HA -0.172 4.163 4.320 0.024 0.000 0.209 146 K C 1.784 178.446 176.600 0.104 0.000 1.048 146 K CA 1.356 57.605 56.287 -0.065 0.000 0.927 146 K CB -0.088 32.340 32.500 -0.121 0.000 0.712 146 K HN 0.230 nan 8.250 nan 0.000 0.441 147 W N 1.575 122.767 121.300 -0.180 0.000 2.467 147 W HA -0.029 4.646 4.660 0.025 0.000 0.275 147 W C 1.672 178.190 176.519 -0.002 0.000 1.239 147 W CA 0.443 57.692 57.345 -0.159 0.000 1.266 147 W CB -0.578 28.620 29.460 -0.437 0.000 1.112 147 W HN 0.230 nan 8.180 nan 0.000 0.576 148 E N -0.069 120.259 120.200 0.213 0.000 2.150 148 E HA -0.097 4.268 4.350 0.024 0.000 0.193 148 E C 2.327 179.007 176.600 0.134 0.000 0.985 148 E CA 1.309 57.833 56.400 0.207 0.000 0.814 148 E CB -0.240 29.552 29.700 0.154 0.000 0.752 148 E HN 0.100 nan 8.360 nan 0.000 0.466 149 A N 1.054 123.931 122.820 0.095 0.000 1.929 149 A HA 0.050 4.385 4.320 0.024 0.000 0.216 149 A C 2.202 179.827 177.584 0.070 0.000 1.176 149 A CA 1.309 53.385 52.037 0.065 0.000 0.628 149 A CB -0.189 18.835 19.000 0.040 0.000 0.816 149 A HN 0.248 nan 8.150 nan 0.000 0.444 150 A N -1.373 121.503 122.820 0.094 0.000 2.251 150 A HA 0.338 4.673 4.320 0.024 0.000 0.209 150 A C 1.023 178.645 177.584 0.063 0.000 1.187 150 A CA 0.277 52.355 52.037 0.069 0.000 0.823 150 A CB -0.350 18.692 19.000 0.071 0.000 0.846 150 A HN 0.462 nan 8.150 nan 0.000 0.486 151 R N -1.534 119.025 120.500 0.098 0.000 3.416 151 R HA -0.166 4.189 4.340 0.024 0.000 0.263 151 R C 0.687 177.043 176.300 0.094 0.000 1.053 151 R CA 0.428 56.588 56.100 0.100 0.000 0.705 151 R CB -2.372 27.963 30.300 0.059 0.000 1.124 151 R HN 0.339 nan 8.270 nan 0.000 0.444 152 V N -0.477 119.517 119.914 0.133 0.000 2.358 152 V HA -0.291 3.844 4.120 0.024 0.000 0.246 152 V C 2.630 178.819 176.094 0.158 0.000 1.047 152 V CA 2.304 64.641 62.300 0.062 0.000 1.035 152 V CB -0.478 31.259 31.823 -0.143 0.000 0.658 152 V HN 0.694 nan 8.190 nan 0.000 0.452 153 A N 0.002 123.018 122.820 0.326 0.000 1.908 153 A HA -0.268 4.067 4.320 0.024 0.000 0.218 153 A C 2.115 179.691 177.584 -0.012 0.000 1.181 153 A CA 2.151 54.225 52.037 0.061 0.000 0.627 153 A CB -0.500 18.440 19.000 -0.100 0.000 0.818 153 A HN 0.569 nan 8.150 nan 0.000 0.445 154 E N -0.129 120.089 120.200 0.030 0.000 2.077 154 E HA -0.176 4.189 4.350 0.024 0.000 0.193 154 E C 2.255 178.862 176.600 0.012 0.000 0.989 154 E CA 1.520 57.927 56.400 0.012 0.000 0.800 154 E CB -0.251 29.463 29.700 0.024 0.000 0.746 154 E HN 0.753 nan 8.360 nan 0.000 0.452 155 Q N -0.118 119.689 119.800 0.012 0.000 2.119 155 Q HA -0.080 4.274 4.340 0.024 0.000 0.201 155 Q C 2.229 178.238 176.000 0.016 0.000 0.972 155 Q CA 0.920 56.724 55.803 0.002 0.000 0.847 155 Q CB -0.071 28.647 28.738 -0.034 0.000 0.903 155 Q HN 0.300 nan 8.270 nan 0.000 0.433 156 L N 0.093 121.315 121.223 -0.003 0.000 2.056 156 L HA -0.158 4.196 4.340 0.024 0.000 0.207 156 L C 2.654 179.573 176.870 0.081 0.000 1.078 156 L CA 1.020 55.875 54.840 0.024 0.000 0.749 156 L CB -0.413 41.631 42.059 -0.025 0.000 0.901 156 L HN 0.175 nan 8.230 nan 0.000 0.433 157 R N 0.501 121.011 120.500 0.017 0.000 2.083 157 R HA -0.211 4.143 4.340 0.024 0.000 0.237 157 R C 2.332 178.652 176.300 0.034 0.000 1.137 157 R CA 1.620 57.723 56.100 0.006 0.000 0.951 157 R CB -0.274 30.008 30.300 -0.029 0.000 0.851 157 R HN 0.347 nan 8.270 nan 0.000 0.434 158 A N 0.061 122.910 122.820 0.047 0.000 1.908 158 A HA -0.235 4.099 4.320 0.024 0.000 0.218 158 A C 2.022 179.661 177.584 0.092 0.000 1.181 158 A CA 1.488 53.557 52.037 0.054 0.000 0.627 158 A CB -0.884 18.147 19.000 0.051 0.000 0.818 158 A HN 0.655 nan 8.150 nan 0.000 0.445 159 Y N 0.381 120.690 120.300 0.014 0.000 2.133 159 Y HA -0.120 4.444 4.550 0.023 0.000 0.287 159 Y C 1.939 177.887 175.900 0.081 0.000 1.134 159 Y CA 1.883 60.012 58.100 0.048 0.000 1.133 159 Y CB -0.363 38.111 38.460 0.025 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N 0.119 121.356 121.223 0.022 0.000 2.083 160 L HA -0.186 4.169 4.340 0.024 0.000 0.209 160 L C 2.190 179.012 176.870 -0.080 0.000 1.083 160 L CA 1.777 56.588 54.840 -0.049 0.000 0.752 160 L CB -0.454 41.659 42.059 0.090 0.000 0.899 160 L HN 0.303 nan 8.230 nan 0.000 0.433 161 E N -0.683 119.489 120.200 -0.047 0.000 2.371 161 E HA -0.014 4.350 4.350 0.024 0.000 0.194 161 E C 1.669 178.235 176.600 -0.056 0.000 1.012 161 E CA 0.555 56.929 56.400 -0.043 0.000 0.860 161 E CB 0.194 29.878 29.700 -0.026 0.000 0.811 161 E HN 0.540 nan 8.360 nan 0.000 0.502 162 G N 0.744 109.501 108.800 -0.072 0.000 2.583 162 G HA2 0.043 4.018 3.960 0.024 0.000 0.214 162 G HA3 0.043 4.018 3.960 0.024 0.000 0.214 162 G C 1.218 176.066 174.900 -0.087 0.000 2.072 162 G CA -0.362 44.701 45.100 -0.061 0.000 0.745 162 G HN -0.027 nan 8.290 nan 0.000 0.762 163 L N 0.308 121.496 121.223 -0.059 0.000 2.079 163 L HA -0.149 4.206 4.340 0.024 0.000 0.210 163 L C 2.988 179.865 176.870 0.012 0.000 1.081 163 L CA 1.042 55.912 54.840 0.050 0.000 0.752 163 L CB -0.473 41.751 42.059 0.275 0.000 0.896 163 L HN 0.470 nan 8.230 nan 0.000 0.433 164 c N -0.496 117.857 118.600 -0.412 0.000 2.413 164 c HA -0.155 4.429 4.570 0.024 0.000 0.277 164 c C 2.798 176.867 174.090 -0.034 0.000 1.228 164 c CA 1.074 57.212 56.329 -0.318 0.000 1.731 164 c CB -0.460 41.739 42.510 -0.519 0.000 2.042 164 c HN 0.368 nan 8.230 nan 0.000 0.468 165 V N 0.653 120.523 119.914 -0.074 0.000 2.358 165 V HA -0.186 3.948 4.120 0.024 0.000 0.246 165 V C 2.364 178.415 176.094 -0.071 0.000 1.047 165 V CA 2.373 64.647 62.300 -0.042 0.000 1.035 165 V CB -0.838 30.955 31.823 -0.049 0.000 0.658 165 V HN 0.602 nan 8.190 nan 0.000 0.452 166 E N -0.977 119.158 120.200 -0.110 0.000 2.058 166 E HA -0.263 4.102 4.350 0.024 0.000 0.194 166 E C 2.048 178.465 176.600 -0.304 0.000 0.997 166 E CA 1.957 58.228 56.400 -0.216 0.000 0.801 166 E CB -0.248 29.287 29.700 -0.275 0.000 0.746 166 E HN 0.706 nan 8.360 nan 0.000 0.450 167 W N 0.640 121.804 121.300 -0.226 0.000 2.381 167 W HA -0.122 4.550 4.660 0.020 0.000 0.301 167 W C 2.220 178.313 176.519 -0.708 0.000 1.205 167 W CA 0.106 57.172 57.345 -0.464 0.000 1.285 167 W CB -0.386 28.916 29.460 -0.263 0.000 1.133 167 W HN 0.127 nan 8.180 nan 0.000 0.521 168 L N 1.205 122.382 121.223 -0.078 0.000 2.012 168 L HA -0.183 4.172 4.340 0.024 0.000 0.210 168 L C 2.295 179.093 176.870 -0.121 0.000 1.073 168 L CA 1.932 56.760 54.840 -0.019 0.000 0.748 168 L CB -0.888 41.219 42.059 0.080 0.000 0.891 168 L HN -0.052 nan 8.230 nan 0.000 0.431 169 R N -0.835 119.581 120.500 -0.141 0.000 2.096 169 R HA -0.174 4.181 4.340 0.024 0.000 0.235 169 R C 2.434 178.619 176.300 -0.191 0.000 1.127 169 R CA 1.516 57.525 56.100 -0.151 0.000 0.968 169 R CB -0.464 29.758 30.300 -0.130 0.000 0.861 169 R HN 0.431 nan 8.270 nan 0.000 0.440 170 R N 0.276 120.621 120.500 -0.258 0.000 2.073 170 R HA -0.177 4.177 4.340 0.024 0.000 0.234 170 R C 1.818 178.039 176.300 -0.131 0.000 1.134 170 R CA 1.603 57.561 56.100 -0.237 0.000 0.952 170 R CB -0.240 29.854 30.300 -0.343 0.000 0.850 170 R HN 0.170 nan 8.270 nan 0.000 0.433 171 Y N 0.990 121.223 120.300 -0.111 0.000 2.181 171 Y HA -0.160 4.404 4.550 0.023 0.000 0.288 171 Y C 2.199 177.748 175.900 -0.585 0.000 1.146 171 Y CA 0.838 58.738 58.100 -0.334 0.000 1.164 171 Y CB -0.715 37.513 38.460 -0.385 0.000 0.982 171 Y HN 0.060 nan 8.280 nan 0.000 0.515 172 L N -0.364 120.686 121.223 -0.288 0.000 2.083 172 L HA -0.210 4.144 4.340 0.024 0.000 0.209 172 L C 2.490 179.182 176.870 -0.295 0.000 1.083 172 L CA 1.714 56.332 54.840 -0.370 0.000 0.752 172 L CB -0.374 41.470 42.059 -0.358 0.000 0.899 172 L HN 0.149 nan 8.230 nan 0.000 0.433 173 E N 0.568 120.643 120.200 -0.207 0.000 2.028 173 E HA -0.176 4.189 4.350 0.024 0.000 0.190 173 E C 1.912 178.435 176.600 -0.129 0.000 0.984 173 E CA 1.363 57.676 56.400 -0.144 0.000 0.800 173 E CB -0.071 29.565 29.700 -0.108 0.000 0.758 173 E HN 0.276 nan 8.360 nan 0.000 0.448 174 N N -0.171 118.465 118.700 -0.108 0.000 2.223 174 N HA -0.066 4.689 4.740 0.024 0.000 0.185 174 N C 1.213 176.672 175.510 -0.085 0.000 1.016 174 N CA 1.462 54.496 53.050 -0.027 0.000 0.863 174 N CB -0.389 38.166 38.487 0.112 0.000 0.983 174 N HN 0.284 nan 8.380 nan 0.000 0.429 175 G N 0.674 109.240 108.800 -0.390 0.000 3.707 175 G HA2 0.020 3.995 3.960 0.024 0.000 0.286 175 G HA3 0.020 3.995 3.960 0.024 0.000 0.286 175 G C 1.147 175.822 174.900 -0.375 0.000 1.112 175 G CA -0.278 44.465 45.100 -0.595 0.000 0.861 175 G HN 0.362 nan 8.290 nan 0.000 0.534 176 K N 0.439 120.704 120.400 -0.226 0.000 2.152 176 K HA -0.099 4.236 4.320 0.024 0.000 0.206 176 K C 1.467 178.018 176.600 -0.081 0.000 1.048 176 K CA 1.352 57.549 56.287 -0.150 0.000 0.933 176 K CB -0.097 32.342 32.500 -0.102 0.000 0.721 176 K HN 0.323 nan 8.250 nan 0.000 0.447 177 E N 0.570 120.737 120.200 -0.055 0.000 2.338 177 E HA -0.105 4.260 4.350 0.024 0.000 0.197 177 E C 1.529 178.123 176.600 -0.010 0.000 1.007 177 E CA 1.632 58.023 56.400 -0.014 0.000 0.849 177 E CB 0.126 29.830 29.700 0.007 0.000 0.774 177 E HN 0.725 nan 8.360 nan 0.000 0.506 178 T N -2.142 112.389 114.554 -0.039 0.000 3.138 178 T HA 0.115 4.480 4.350 0.024 0.000 0.245 178 T C 1.958 176.618 174.700 -0.067 0.000 0.982 178 T CA -0.334 61.733 62.100 -0.055 0.000 1.134 178 T CB -0.416 68.439 68.868 -0.022 0.000 1.032 178 T HN -0.023 nan 8.240 nan 0.000 0.442 179 L N 0.907 122.072 121.223 -0.097 0.000 2.131 179 L HA 0.052 4.407 4.340 0.024 0.000 0.210 179 L C 2.267 179.201 176.870 0.108 0.000 1.092 179 L CA 1.310 56.138 54.840 -0.022 0.000 0.759 179 L CB -0.555 41.346 42.059 -0.264 0.000 0.903 179 L HN 0.362 nan 8.230 nan 0.000 0.435 180 Q N -0.267 119.553 119.800 0.035 0.000 2.189 180 Q HA 0.163 4.517 4.340 0.024 0.000 0.221 180 Q C 0.106 176.184 176.000 0.129 0.000 0.848 180 Q CA -0.105 55.765 55.803 0.112 0.000 1.007 180 Q CB 0.685 29.436 28.738 0.022 0.000 1.116 180 Q HN 0.228 nan 8.270 nan 0.000 0.481 181 R N 1.025 121.614 120.500 0.148 0.000 2.337 181 R HA 0.545 4.900 4.340 0.024 0.000 0.319 181 R C -1.283 175.173 176.300 0.260 0.000 0.954 181 R CA -0.235 55.956 56.100 0.151 0.000 0.840 181 R CB 1.093 31.448 30.300 0.091 0.000 1.164 181 R HN 0.066 nan 8.270 nan 0.000 0.472 182 A N 4.377 127.348 122.820 0.252 0.000 2.276 182 A HA 0.257 4.592 4.320 0.024 0.000 0.300 182 A C -0.831 176.946 177.584 0.322 0.000 1.235 182 A CA -0.587 51.647 52.037 0.329 0.000 0.867 182 A CB 0.502 19.634 19.000 0.219 0.000 1.137 182 A HN 0.713 nan 8.150 nan 0.000 0.527 183 D N 5.038 125.680 120.400 0.403 0.000 2.317 183 D HA 0.359 5.014 4.640 0.024 0.000 0.234 183 D C -2.412 174.056 176.300 0.280 0.000 1.112 183 D CA -1.070 53.108 54.000 0.297 0.000 0.840 183 D CB 1.449 42.407 40.800 0.263 0.000 1.078 183 D HN 0.319 nan 8.370 nan 0.000 0.486 184 P HA 0.165 nan 4.420 nan 0.000 0.272 184 P C -2.595 174.735 177.300 0.049 0.000 1.223 184 P CA -1.356 61.811 63.100 0.112 0.000 0.784 184 P CB 0.002 31.775 31.700 0.122 0.000 0.923 185 P HA 0.168 nan 4.420 nan 0.000 0.276 185 P C -0.466 176.900 177.300 0.110 0.000 1.230 185 P CA 0.008 63.153 63.100 0.075 0.000 0.776 185 P CB 0.592 32.218 31.700 -0.123 0.000 0.888 186 K N 1.823 122.326 120.400 0.172 0.000 2.312 186 K HA 0.342 4.677 4.320 0.024 0.000 0.287 186 K C 0.528 177.259 176.600 0.219 0.000 1.062 186 K CA -0.156 56.229 56.287 0.164 0.000 0.934 186 K CB 0.325 32.916 32.500 0.153 0.000 1.027 186 K HN 0.498 nan 8.250 nan 0.000 0.478 187 T N 0.625 115.295 114.554 0.192 0.000 2.863 187 T HA 0.457 4.821 4.350 0.024 0.000 0.285 187 T C -0.612 174.256 174.700 0.280 0.000 1.009 187 T CA -0.966 61.257 62.100 0.205 0.000 0.989 187 T CB 1.318 70.242 68.868 0.092 0.000 1.004 187 T HN 0.783 nan 8.240 nan 0.000 0.455 188 H N -0.314 118.873 119.070 0.194 0.000 3.014 188 H HA 0.636 5.207 4.556 0.024 0.000 0.337 188 H C -2.088 173.419 175.328 0.298 0.000 1.320 188 H CA -1.023 55.139 56.048 0.191 0.000 1.128 188 H CB 1.143 30.986 29.762 0.134 0.000 1.862 188 H HN 0.545 nan 8.280 nan 0.000 0.536 189 V N 2.227 122.328 119.914 0.311 0.000 2.417 189 V HA 0.387 4.522 4.120 0.024 0.000 0.291 189 V C 0.441 176.787 176.094 0.419 0.000 1.024 189 V CA -0.309 62.203 62.300 0.354 0.000 0.861 189 V CB 1.406 33.488 31.823 0.432 0.000 0.985 189 V HN 1.002 nan 8.190 nan 0.000 0.436 190 T N 0.669 115.423 114.554 0.334 0.000 2.925 190 T HA 0.525 4.889 4.350 0.024 0.000 0.285 190 T C -0.648 173.935 174.700 -0.195 0.000 1.021 190 T CA -0.635 61.553 62.100 0.147 0.000 1.042 190 T CB 1.799 70.784 68.868 0.195 0.000 1.037 190 T HN 0.712 nan 8.240 nan 0.000 0.481 191 H N 1.373 120.071 119.070 -0.619 0.000 2.589 191 H HA 0.290 4.861 4.556 0.024 0.000 0.335 191 H C -1.104 173.728 175.328 -0.827 0.000 1.019 191 H CA -0.571 54.972 56.048 -0.841 0.000 1.213 191 H CB 0.858 29.834 29.762 -1.309 0.000 1.472 191 H HN 0.752 nan 8.280 nan 0.000 0.508 192 H N 5.779 124.506 119.070 -0.572 0.000 2.991 192 H HA 0.226 4.797 4.556 0.024 0.000 0.304 192 H C -2.642 172.422 175.328 -0.440 0.000 1.040 192 H CA -1.843 53.992 56.048 -0.356 0.000 1.410 192 H CB 1.590 31.206 29.762 -0.243 0.000 1.529 192 H HN 0.451 nan 8.280 nan 0.000 0.509 193 P HA -0.074 nan 4.420 nan 0.000 0.267 193 P C 1.248 178.474 177.300 -0.123 0.000 1.205 193 P CA 0.007 62.996 63.100 -0.186 0.000 0.765 193 P CB 1.244 32.905 31.700 -0.064 0.000 0.828 194 V N 0.647 120.482 119.914 -0.132 0.000 3.212 194 V HA 0.207 4.341 4.120 0.024 0.000 0.244 194 V C 0.594 176.643 176.094 -0.074 0.000 1.151 194 V CA 1.231 63.473 62.300 -0.097 0.000 1.119 194 V CB -0.241 31.518 31.823 -0.105 0.000 0.838 194 V HN 0.610 nan 8.190 nan 0.000 0.470 195 S N -0.956 114.696 115.700 -0.079 0.000 2.880 195 S HA 0.444 4.929 4.470 0.024 0.000 0.308 195 S C 0.069 174.607 174.600 -0.104 0.000 1.195 195 S CA 0.171 58.331 58.200 -0.067 0.000 0.866 195 S CB 1.222 64.399 63.200 -0.038 0.000 1.254 195 S HN 0.063 nan 8.310 nan 0.000 0.571 196 D N 0.360 120.677 120.400 -0.139 0.000 2.178 196 D HA 0.077 4.732 4.640 0.024 0.000 0.202 196 D C 0.634 176.592 176.300 -0.570 0.000 0.974 196 D CA 1.620 55.414 54.000 -0.342 0.000 0.841 196 D CB -0.204 40.366 40.800 -0.383 0.000 0.953 196 D HN 0.720 nan 8.370 nan 0.000 0.478 197 H N -1.329 117.731 119.070 -0.017 0.000 2.885 197 H HA 0.393 4.964 4.556 0.024 0.000 0.254 197 H C -0.394 174.913 175.328 -0.036 0.000 1.185 197 H CA -0.275 55.764 56.048 -0.015 0.000 1.029 197 H CB 1.000 30.758 29.762 -0.006 0.000 1.743 197 H HN -0.097 nan 8.280 nan 0.000 0.632 198 E N 0.871 121.069 120.200 -0.003 0.000 2.314 198 E HA 0.764 5.128 4.350 0.024 0.000 0.272 198 E C -1.149 175.364 176.600 -0.145 0.000 0.884 198 E CA -1.032 55.329 56.400 -0.066 0.000 0.753 198 E CB 2.820 32.483 29.700 -0.062 0.000 1.213 198 E HN 0.249 nan 8.360 nan 0.000 0.432 199 A N 1.550 124.230 122.820 -0.234 0.000 2.539 199 A HA 0.632 4.966 4.320 0.024 0.000 0.296 199 A C -0.801 176.508 177.584 -0.459 0.000 1.073 199 A CA -0.664 51.133 52.037 -0.401 0.000 0.700 199 A CB 1.890 20.532 19.000 -0.596 0.000 1.296 199 A HN 0.415 nan 8.150 nan 0.000 0.405 200 T N 2.347 116.624 114.554 -0.462 0.000 2.767 200 T HA 0.510 4.874 4.350 0.024 0.000 0.288 200 T C -0.282 174.141 174.700 -0.463 0.000 0.963 200 T CA 0.061 61.928 62.100 -0.389 0.000 1.019 200 T CB 0.066 68.796 68.868 -0.230 0.000 0.923 200 T HN 0.406 nan 8.240 nan 0.000 0.468 201 L N 3.994 124.912 121.223 -0.508 0.000 2.272 201 L HA 0.545 4.900 4.340 0.024 0.000 0.289 201 L C 0.497 177.270 176.870 -0.163 0.000 1.032 201 L CA -0.663 53.929 54.840 -0.413 0.000 0.810 201 L CB 1.101 42.745 42.059 -0.691 0.000 1.205 201 L HN 0.410 nan 8.230 nan 0.000 0.422 202 R N 2.984 123.537 120.500 0.088 0.000 2.393 202 R HA 0.394 4.749 4.340 0.024 0.000 0.315 202 R C -1.193 175.269 176.300 0.270 0.000 0.952 202 R CA -0.452 55.724 56.100 0.126 0.000 0.842 202 R CB 1.531 31.740 30.300 -0.153 0.000 1.163 202 R HN 0.684 nan 8.270 nan 0.000 0.450 203 c N 6.691 125.491 118.600 0.332 0.000 2.265 203 c HA 0.498 5.083 4.570 0.024 0.000 0.332 203 c C -0.842 173.237 174.090 -0.019 0.000 1.248 203 c CA -0.638 55.759 56.329 0.114 0.000 1.727 203 c CB -0.672 41.712 42.510 -0.210 0.000 2.348 203 c HN 0.880 nan 8.230 nan 0.000 0.519 204 W N 4.331 125.587 121.300 -0.075 0.000 2.469 204 W HA 0.604 5.279 4.660 0.024 0.000 0.320 204 W C 0.016 176.557 176.519 0.036 0.000 1.086 204 W CA -0.357 56.971 57.345 -0.028 0.000 1.211 204 W CB 1.404 30.670 29.460 -0.323 0.000 1.298 204 W HN 0.890 nan 8.180 nan 0.000 0.525 205 A N 4.647 127.705 122.820 0.397 0.000 2.332 205 A HA 0.857 5.191 4.320 0.024 0.000 0.300 205 A C -1.475 176.465 177.584 0.593 0.000 1.153 205 A CA -0.590 51.655 52.037 0.348 0.000 0.764 205 A CB 0.553 19.599 19.000 0.078 0.000 1.174 205 A HN 0.669 nan 8.150 nan 0.000 0.467 206 L N 1.389 122.914 121.223 0.503 0.000 2.388 206 L HA 0.733 5.088 4.340 0.024 0.000 0.264 206 L C 1.100 178.152 176.870 0.304 0.000 0.998 206 L CA -0.213 54.867 54.840 0.399 0.000 0.817 206 L CB 2.202 44.445 42.059 0.307 0.000 1.338 206 L HN 1.278 nan 8.230 nan 0.000 0.414 207 G N 1.735 110.616 108.800 0.134 0.000 2.160 207 G HA2 -0.291 3.683 3.960 0.024 0.000 0.251 207 G HA3 -0.291 3.683 3.960 0.024 0.000 0.251 207 G C -0.264 174.716 174.900 0.133 0.000 1.008 207 G CA 0.451 45.600 45.100 0.081 0.000 0.724 207 G HN 0.560 nan 8.290 nan 0.000 0.514 208 F N -1.065 118.954 119.950 0.114 0.000 2.397 208 F HA 0.847 5.389 4.527 0.025 0.000 0.331 208 F C -0.211 175.793 175.800 0.340 0.000 1.090 208 F CA -2.565 55.471 58.000 0.060 0.000 1.065 208 F CB 1.108 39.922 39.000 -0.310 0.000 1.184 208 F HN 0.160 nan 8.300 nan 0.000 0.499 209 Y N 3.835 124.402 120.300 0.445 0.000 2.479 209 Y HA 0.520 5.085 4.550 0.025 0.000 0.338 209 Y C -2.857 173.368 175.900 0.542 0.000 1.055 209 Y CA -2.582 55.813 58.100 0.492 0.000 1.023 209 Y CB 2.394 41.051 38.460 0.328 0.000 1.287 209 Y HN 0.520 nan 8.280 nan 0.000 0.447 210 P HA 0.193 nan 4.420 nan 0.000 0.286 210 P C -0.139 177.145 177.300 -0.027 0.000 1.293 210 P CA 0.377 63.077 63.100 -0.667 0.000 0.770 210 P CB 0.901 32.254 31.700 -0.579 0.000 1.206 211 A N -1.015 121.564 122.820 -0.401 0.000 2.015 211 A HA -0.103 4.232 4.320 0.024 0.000 0.219 211 A C 1.138 178.714 177.584 -0.015 0.000 1.163 211 A CA 0.991 52.723 52.037 -0.508 0.000 0.646 211 A CB -1.158 17.076 19.000 -1.278 0.000 0.806 211 A HN 0.589 nan 8.150 nan 0.000 0.448 212 E N 0.018 120.167 120.200 -0.086 0.000 2.493 212 E HA 0.349 4.714 4.350 0.024 0.000 0.255 212 E C -0.586 176.005 176.600 -0.014 0.000 0.999 212 E CA 0.497 56.852 56.400 -0.075 0.000 0.934 212 E CB -0.103 29.517 29.700 -0.134 0.000 0.940 212 E HN 0.413 nan 8.360 nan 0.000 0.473 213 I N 3.195 123.734 120.570 -0.051 0.000 2.842 213 I HA 0.310 4.495 4.170 0.024 0.000 0.297 213 I C -1.319 174.732 176.117 -0.110 0.000 1.380 213 I CA -0.390 60.844 61.300 -0.110 0.000 1.018 213 I CB 2.250 40.012 38.000 -0.397 0.000 1.311 213 I HN 0.449 nan 8.210 nan 0.000 0.439 214 T N 6.983 121.474 114.554 -0.105 0.000 2.792 214 T HA 0.611 4.976 4.350 0.024 0.000 0.280 214 T C -1.029 173.615 174.700 -0.092 0.000 0.990 214 T CA -0.349 61.701 62.100 -0.083 0.000 0.960 214 T CB 1.384 70.215 68.868 -0.061 0.000 0.939 214 T HN 0.304 nan 8.240 nan 0.000 0.439 215 L N 4.393 125.565 121.223 -0.085 0.000 2.406 215 L HA 0.636 4.990 4.340 0.024 0.000 0.270 215 L C -0.233 176.595 176.870 -0.070 0.000 0.982 215 L CA -0.066 54.713 54.840 -0.101 0.000 0.843 215 L CB 1.469 43.463 42.059 -0.108 0.000 1.225 215 L HN 0.878 nan 8.230 nan 0.000 0.412 216 T N -0.348 114.161 114.554 -0.076 0.000 2.900 216 T HA 0.590 4.954 4.350 0.024 0.000 0.295 216 T C -0.959 173.730 174.700 -0.019 0.000 1.044 216 T CA -0.614 61.489 62.100 0.005 0.000 0.995 216 T CB 1.017 69.906 68.868 0.036 0.000 1.072 216 T HN 0.415 nan 8.240 nan 0.000 0.473 217 W N 1.112 122.498 121.300 0.143 0.000 2.496 217 W HA 0.577 5.252 4.660 0.025 0.000 0.327 217 W C 0.277 176.913 176.519 0.194 0.000 1.086 217 W CA -0.553 56.908 57.345 0.194 0.000 1.222 217 W CB 1.666 31.243 29.460 0.195 0.000 1.304 217 W HN 0.608 nan 8.180 nan 0.000 0.547 218 Q N 2.654 122.774 119.800 0.533 0.000 2.353 218 Q HA 0.435 4.790 4.340 0.024 0.000 0.268 218 Q C -0.730 175.361 176.000 0.153 0.000 1.045 218 Q CA -1.221 54.760 55.803 0.297 0.000 0.811 218 Q CB 2.877 31.770 28.738 0.258 0.000 1.305 218 Q HN 0.369 nan 8.270 nan 0.000 0.447 219 R N 2.420 122.881 120.500 -0.065 0.000 2.360 219 R HA 0.144 4.499 4.340 0.024 0.000 0.318 219 R C -0.964 175.226 176.300 -0.183 0.000 0.950 219 R CA -0.117 55.749 56.100 -0.390 0.000 0.837 219 R CB 0.568 30.539 30.300 -0.550 0.000 1.165 219 R HN 0.671 nan 8.270 nan 0.000 0.458 220 D N 3.613 123.926 120.400 -0.146 0.000 2.837 220 D HA -0.198 4.457 4.640 0.024 0.000 0.230 220 D C 0.711 177.001 176.300 -0.017 0.000 1.152 220 D CA 1.854 55.819 54.000 -0.058 0.000 0.736 220 D CB -1.037 39.727 40.800 -0.060 0.000 1.084 220 D HN 1.077 nan 8.370 nan 0.000 0.429 221 G N -0.100 108.707 108.800 0.011 0.000 2.175 221 G HA2 -0.336 3.638 3.960 0.024 0.000 0.244 221 G HA3 -0.336 3.638 3.960 0.024 0.000 0.244 221 G C 0.025 174.923 174.900 -0.003 0.000 0.982 221 G CA 0.438 45.550 45.100 0.021 0.000 0.641 221 G HN 0.573 nan 8.290 nan 0.000 0.527 222 E N 0.880 121.078 120.200 -0.004 0.000 2.166 222 E HA 0.435 4.800 4.350 0.024 0.000 0.275 222 E C -0.817 175.796 176.600 0.022 0.000 0.941 222 E CA -0.848 55.550 56.400 -0.004 0.000 0.784 222 E CB 0.636 30.331 29.700 -0.010 0.000 1.115 222 E HN 0.156 nan 8.360 nan 0.000 0.399 223 D N 3.195 123.608 120.400 0.021 0.000 2.493 223 D HA -0.034 4.621 4.640 0.024 0.000 0.240 223 D C -0.156 176.191 176.300 0.079 0.000 1.142 223 D CA 0.610 54.642 54.000 0.054 0.000 0.872 223 D CB 0.693 41.508 40.800 0.024 0.000 1.173 223 D HN 0.266 nan 8.370 nan 0.000 0.467 224 Q N 2.020 121.904 119.800 0.139 0.000 2.735 224 Q HA 0.082 4.437 4.340 0.024 0.000 0.380 224 Q C 0.826 176.902 176.000 0.127 0.000 1.060 224 Q CA -0.082 55.808 55.803 0.145 0.000 1.025 224 Q CB 0.236 29.108 28.738 0.223 0.000 1.350 224 Q HN 0.469 nan 8.270 nan 0.000 0.424 225 T N 0.045 114.651 114.554 0.087 0.000 2.699 225 T HA -0.235 4.130 4.350 0.024 0.000 0.268 225 T C 1.694 176.428 174.700 0.056 0.000 1.036 225 T CA 1.604 63.744 62.100 0.066 0.000 1.147 225 T CB 0.191 69.082 68.868 0.039 0.000 0.862 225 T HN 0.261 nan 8.240 nan 0.000 0.446 226 Q N 0.798 120.627 119.800 0.048 0.000 2.187 226 Q HA -0.045 4.310 4.340 0.024 0.000 0.199 226 Q C 1.550 177.574 176.000 0.040 0.000 0.957 226 Q CA 1.123 56.948 55.803 0.036 0.000 0.857 226 Q CB -0.071 28.683 28.738 0.028 0.000 0.929 226 Q HN 0.407 nan 8.270 nan 0.000 0.453 227 D N -0.584 119.849 120.400 0.055 0.000 2.349 227 D HA 0.021 4.676 4.640 0.024 0.000 0.215 227 D C -0.307 176.021 176.300 0.047 0.000 1.016 227 D CA 0.379 54.407 54.000 0.047 0.000 0.870 227 D CB 0.343 41.179 40.800 0.060 0.000 0.917 227 D HN 0.116 nan 8.370 nan 0.000 0.524 228 T N 1.018 115.621 114.554 0.082 0.000 2.806 228 T HA 0.144 4.508 4.350 0.024 0.000 0.290 228 T C 0.140 174.893 174.700 0.087 0.000 0.966 228 T CA -0.465 61.704 62.100 0.116 0.000 1.060 228 T CB 2.248 71.241 68.868 0.209 0.000 0.927 228 T HN -0.056 nan 8.240 nan 0.000 0.485 229 E N 2.915 123.178 120.200 0.104 0.000 2.130 229 E HA 0.318 4.683 4.350 0.024 0.000 0.284 229 E C -1.232 175.388 176.600 0.033 0.000 1.018 229 E CA -0.634 55.814 56.400 0.080 0.000 0.817 229 E CB 0.490 30.279 29.700 0.149 0.000 1.078 229 E HN 0.333 nan 8.360 nan 0.000 0.396 230 L N 7.057 128.226 121.223 -0.089 0.000 2.353 230 L HA 0.238 4.593 4.340 0.024 0.000 0.270 230 L C -0.665 176.004 176.870 -0.335 0.000 1.003 230 L CA -0.782 53.948 54.840 -0.182 0.000 0.862 230 L CB 1.265 43.276 42.059 -0.080 0.000 1.221 230 L HN 0.366 nan 8.230 nan 0.000 0.430 231 V N 1.388 120.905 119.914 -0.662 0.000 2.924 231 V HA 0.342 4.477 4.120 0.024 0.000 0.305 231 V C 0.513 176.385 176.094 -0.370 0.000 1.073 231 V CA -0.718 61.203 62.300 -0.632 0.000 1.098 231 V CB 0.859 32.049 31.823 -1.054 0.000 1.000 231 V HN 0.879 nan 8.190 nan 0.000 0.484 232 E N 1.687 121.741 120.200 -0.243 0.000 2.414 232 E HA 0.096 4.461 4.350 0.024 0.000 0.263 232 E C -0.063 176.479 176.600 -0.096 0.000 1.000 232 E CA -0.278 56.040 56.400 -0.137 0.000 0.914 232 E CB 0.533 30.178 29.700 -0.093 0.000 0.948 232 E HN 0.902 nan 8.360 nan 0.000 0.444 233 T N 5.364 119.899 114.554 -0.032 0.000 2.908 233 T HA 0.045 4.410 4.350 0.024 0.000 0.301 233 T C 0.070 174.834 174.700 0.107 0.000 1.019 233 T CA 0.256 62.397 62.100 0.069 0.000 1.152 233 T CB 0.051 68.964 68.868 0.075 0.000 0.966 233 T HN 0.438 nan 8.240 nan 0.000 0.540 234 R N 3.269 123.874 120.500 0.175 0.000 2.686 234 R HA 0.576 4.931 4.340 0.024 0.000 0.286 234 R C -3.247 173.175 176.300 0.203 0.000 0.969 234 R CA -2.506 53.694 56.100 0.168 0.000 0.898 234 R CB 1.455 31.809 30.300 0.091 0.000 1.183 234 R HN 0.264 nan 8.270 nan 0.000 0.456 235 P HA 0.089 nan 4.420 nan 0.000 0.276 235 P C -0.093 177.110 177.300 -0.162 0.000 1.230 235 P CA -0.180 62.798 63.100 -0.202 0.000 0.776 235 P CB 1.674 33.287 31.700 -0.146 0.000 0.888 236 A N 3.037 125.707 122.820 -0.250 0.000 2.072 236 A HA 0.314 4.649 4.320 0.024 0.000 0.216 236 A C 1.647 179.162 177.584 -0.114 0.000 1.156 236 A CA 1.294 53.251 52.037 -0.132 0.000 0.701 236 A CB -1.181 17.742 19.000 -0.127 0.000 0.816 236 A HN 0.691 nan 8.150 nan 0.000 0.458 237 G N -0.067 108.637 108.800 -0.160 0.000 2.179 237 G HA2 -0.229 3.745 3.960 0.024 0.000 0.220 237 G HA3 -0.229 3.745 3.960 0.024 0.000 0.220 237 G C 0.132 174.968 174.900 -0.107 0.000 0.990 237 G CA 0.719 45.751 45.100 -0.113 0.000 0.646 237 G HN 0.848 nan 8.290 nan 0.000 0.517 238 D N -0.458 119.866 120.400 -0.127 0.000 2.538 238 D HA 0.312 4.967 4.640 0.024 0.000 0.231 238 D C 1.251 177.483 176.300 -0.114 0.000 1.229 238 D CA 0.405 54.346 54.000 -0.098 0.000 0.828 238 D CB -0.205 40.552 40.800 -0.071 0.000 1.035 238 D HN 1.109 nan 8.370 nan 0.000 0.495 239 R N -1.210 119.193 120.500 -0.162 0.000 3.218 239 R HA -0.220 4.134 4.340 0.024 0.000 0.397 239 R C -0.392 175.774 176.300 -0.223 0.000 0.440 239 R CA 1.609 57.618 56.100 -0.151 0.000 1.454 239 R CB -2.875 27.355 30.300 -0.117 0.000 1.907 239 R HN 0.311 nan 8.270 nan 0.000 0.306 240 T N -1.222 113.178 114.554 -0.257 0.000 2.824 240 T HA 0.693 5.057 4.350 0.024 0.000 0.277 240 T C 0.070 174.375 174.700 -0.659 0.000 0.975 240 T CA -0.382 61.575 62.100 -0.239 0.000 0.966 240 T CB 0.912 69.723 68.868 -0.095 0.000 1.054 240 T HN 0.204 nan 8.240 nan 0.000 0.533 241 F N -0.413 119.258 119.950 -0.465 0.000 2.611 241 F HA 0.589 5.130 4.527 0.024 0.000 0.324 241 F C 0.357 175.635 175.800 -0.870 0.000 1.061 241 F CA -1.034 56.567 58.000 -0.665 0.000 0.954 241 F CB 2.405 40.958 39.000 -0.744 0.000 1.301 241 F HN 0.561 nan 8.300 nan 0.000 0.482 242 Q N 1.162 120.878 119.800 -0.140 0.000 2.397 242 Q HA 0.623 4.977 4.340 0.024 0.000 0.275 242 Q C -1.413 174.802 176.000 0.359 0.000 1.090 242 Q CA -1.260 54.661 55.803 0.197 0.000 0.809 242 Q CB 3.726 32.620 28.738 0.259 0.000 1.362 242 Q HN 0.510 nan 8.270 nan 0.000 0.431 243 K N 1.677 122.353 120.400 0.459 0.000 2.562 243 K HA 0.502 4.837 4.320 0.024 0.000 0.267 243 K C -1.971 174.693 176.600 0.106 0.000 0.938 243 K CA -0.622 55.779 56.287 0.190 0.000 0.840 243 K CB 1.948 34.572 32.500 0.206 0.000 1.390 243 K HN 0.750 nan 8.250 nan 0.000 0.428 244 W N 1.041 122.224 121.300 -0.195 0.000 3.033 244 W HA 0.808 5.483 4.660 0.024 0.000 0.336 244 W C -1.879 174.510 176.519 -0.216 0.000 1.173 244 W CA -1.085 56.026 57.345 -0.390 0.000 1.185 244 W CB 1.321 30.160 29.460 -1.035 0.000 1.425 244 W HN 0.663 nan 8.180 nan 0.000 0.536 245 A N 1.643 124.642 122.820 0.299 0.000 2.356 245 A HA 0.879 5.213 4.320 0.024 0.000 0.310 245 A C -1.233 176.735 177.584 0.640 0.000 1.075 245 A CA -0.580 51.681 52.037 0.374 0.000 0.746 245 A CB 1.269 20.403 19.000 0.223 0.000 1.221 245 A HN 1.231 nan 8.150 nan 0.000 0.443 246 A N 1.161 124.300 122.820 0.531 0.000 2.401 246 A HA 0.827 5.162 4.320 0.024 0.000 0.310 246 A C -1.130 176.433 177.584 -0.034 0.000 1.075 246 A CA -0.639 51.537 52.037 0.231 0.000 0.746 246 A CB 1.705 20.781 19.000 0.126 0.000 1.277 246 A HN 2.041 nan 8.150 nan 0.000 0.425 247 V N 2.654 122.322 119.914 -0.409 0.000 2.760 247 V HA 0.561 4.696 4.120 0.024 0.000 0.309 247 V C -1.008 174.794 176.094 -0.487 0.000 1.077 247 V CA -0.494 61.534 62.300 -0.452 0.000 0.910 247 V CB 2.105 33.554 31.823 -0.624 0.000 1.008 247 V HN 0.827 nan 8.190 nan 0.000 0.424 248 V N 7.308 127.028 119.914 -0.323 0.000 2.432 248 V HA 0.460 4.594 4.120 0.024 0.000 0.271 248 V C 0.168 176.056 176.094 -0.344 0.000 1.046 248 V CA 0.022 62.142 62.300 -0.301 0.000 0.945 248 V CB 1.151 32.868 31.823 -0.177 0.000 0.992 248 V HN 0.880 nan 8.190 nan 0.000 0.471 249 V N 4.056 123.715 119.914 -0.424 0.000 2.715 249 V HA 0.746 4.880 4.120 0.024 0.000 0.310 249 V C -2.767 173.213 176.094 -0.190 0.000 1.054 249 V CA -2.952 59.091 62.300 -0.429 0.000 0.928 249 V CB 1.938 33.268 31.823 -0.821 0.000 1.007 249 V HN 0.639 nan 8.190 nan 0.000 0.437 250 P HA 0.245 nan 4.420 nan 0.000 0.271 250 P C -0.148 177.174 177.300 0.037 0.000 1.216 250 P CA 0.277 63.387 63.100 0.016 0.000 0.776 250 P CB 0.542 32.278 31.700 0.061 0.000 0.881 251 S N 2.053 117.792 115.700 0.066 0.000 2.533 251 S HA 0.358 4.843 4.470 0.024 0.000 0.282 251 S C 1.528 176.201 174.600 0.122 0.000 1.304 251 S CA 1.038 59.290 58.200 0.088 0.000 1.063 251 S CB -0.415 62.834 63.200 0.082 0.000 0.881 251 S HN 0.896 nan 8.310 nan 0.000 0.493 252 G N 2.985 111.865 108.800 0.134 0.000 2.175 252 G HA2 -0.214 3.760 3.960 0.024 0.000 0.244 252 G HA3 -0.214 3.760 3.960 0.024 0.000 0.244 252 G C 0.233 175.220 174.900 0.145 0.000 0.982 252 G CA 0.187 45.369 45.100 0.137 0.000 0.641 252 G HN 0.676 nan 8.290 nan 0.000 0.527 253 E N -0.184 120.112 120.200 0.160 0.000 2.548 253 E HA 0.250 4.615 4.350 0.024 0.000 0.206 253 E C 1.530 178.306 176.600 0.293 0.000 1.005 253 E CA 0.009 56.530 56.400 0.202 0.000 0.951 253 E CB 0.258 30.084 29.700 0.210 0.000 1.035 253 E HN 0.488 nan 8.360 nan 0.000 0.470 254 E N 0.937 121.294 120.200 0.261 0.000 2.160 254 E HA -0.184 4.180 4.350 0.024 0.000 0.195 254 E C 1.637 178.472 176.600 0.391 0.000 0.991 254 E CA 0.961 57.545 56.400 0.305 0.000 0.810 254 E CB 0.105 30.047 29.700 0.404 0.000 0.742 254 E HN 0.107 nan 8.360 nan 0.000 0.466 255 Q N -0.105 119.881 119.800 0.310 0.000 2.472 255 Q HA 0.038 4.392 4.340 0.024 0.000 0.208 255 Q C 1.377 177.504 176.000 0.212 0.000 0.958 255 Q CA 0.511 56.461 55.803 0.243 0.000 0.932 255 Q CB 0.195 29.027 28.738 0.156 0.000 1.007 255 Q HN 0.315 nan 8.270 nan 0.000 0.508 256 R N -0.663 119.970 120.500 0.223 0.000 2.299 256 R HA 0.046 4.400 4.340 0.024 0.000 0.197 256 R C -0.130 176.172 176.300 0.002 0.000 0.971 256 R CA 0.213 56.362 56.100 0.081 0.000 1.030 256 R CB 0.295 30.594 30.300 -0.001 0.000 0.932 256 R HN 0.138 nan 8.270 nan 0.000 0.477 257 Y N 0.583 120.997 120.300 0.189 0.000 2.341 257 Y HA 0.196 4.760 4.550 0.024 0.000 0.337 257 Y C 0.463 176.624 175.900 0.436 0.000 1.014 257 Y CA -0.649 57.627 58.100 0.294 0.000 1.111 257 Y CB 1.914 40.470 38.460 0.159 0.000 1.194 257 Y HN -0.126 nan 8.280 nan 0.000 0.462 258 T N -0.483 114.405 114.554 0.557 0.000 2.881 258 T HA 0.421 4.785 4.350 0.024 0.000 0.290 258 T C -0.896 173.763 174.700 -0.067 0.000 1.000 258 T CA -0.828 61.405 62.100 0.222 0.000 0.978 258 T CB 0.920 69.805 68.868 0.027 0.000 0.997 258 T HN 0.759 nan 8.240 nan 0.000 0.443 259 c N 4.706 122.948 118.600 -0.596 0.000 2.330 259 c HA 0.561 5.145 4.570 0.024 0.000 0.344 259 c C -0.264 173.430 174.090 -0.660 0.000 1.273 259 c CA -0.336 55.432 56.329 -0.936 0.000 1.879 259 c CB -0.859 40.882 42.510 -1.282 0.000 2.376 259 c HN 0.985 nan 8.230 nan 0.000 0.534 260 H N 4.483 123.379 119.070 -0.290 0.000 2.505 260 H HA 0.496 5.066 4.556 0.024 0.000 0.338 260 H C -0.795 174.440 175.328 -0.156 0.000 1.057 260 H CA -0.317 55.635 56.048 -0.160 0.000 1.202 260 H CB 1.743 31.447 29.762 -0.097 0.000 1.466 260 H HN 0.517 nan 8.280 nan 0.000 0.499 261 V N 3.996 123.888 119.914 -0.036 0.000 2.448 261 V HA 0.250 4.385 4.120 0.024 0.000 0.295 261 V C -0.178 175.901 176.094 -0.025 0.000 1.025 261 V CA -0.769 61.494 62.300 -0.063 0.000 0.859 261 V CB 1.901 33.672 31.823 -0.086 0.000 0.988 261 V HN 0.722 nan 8.190 nan 0.000 0.431 262 Q N 3.087 122.866 119.800 -0.035 0.000 2.330 262 Q HA 0.680 5.035 4.340 0.024 0.000 0.269 262 Q C -1.262 174.742 176.000 0.005 0.000 1.022 262 Q CA -0.603 55.191 55.803 -0.015 0.000 0.796 262 Q CB 2.627 31.347 28.738 -0.030 0.000 1.271 262 Q HN 0.902 nan 8.270 nan 0.000 0.450 263 H N -0.084 118.932 119.070 -0.089 0.000 3.064 263 H HA 0.078 4.648 4.556 0.024 0.000 0.352 263 H C 0.010 175.317 175.328 -0.035 0.000 1.260 263 H CA -0.371 55.622 56.048 -0.090 0.000 1.160 263 H CB 1.698 31.381 29.762 -0.132 0.000 1.879 263 H HN 0.696 nan 8.280 nan 0.000 0.544 264 E N 2.179 122.062 120.200 -0.529 0.000 2.118 264 E HA -0.121 4.244 4.350 0.024 0.000 0.195 264 E C 1.536 178.137 176.600 0.002 0.000 0.992 264 E CA 1.437 57.689 56.400 -0.247 0.000 0.804 264 E CB -0.300 29.215 29.700 -0.309 0.000 0.741 264 E HN 0.812 nan 8.360 nan 0.000 0.458 265 G N 0.583 109.530 108.800 0.244 0.000 2.650 265 G HA2 -0.008 3.967 3.960 0.024 0.000 0.214 265 G HA3 -0.008 3.967 3.960 0.024 0.000 0.214 265 G C 0.629 175.646 174.900 0.195 0.000 1.136 265 G CA -0.157 45.113 45.100 0.284 0.000 0.789 265 G HN 0.069 nan 8.290 nan 0.000 0.536 266 L N 0.703 122.031 121.223 0.175 0.000 2.331 266 L HA 0.237 4.592 4.340 0.024 0.000 0.278 266 L C -1.038 175.873 176.870 0.069 0.000 1.106 266 L CA -1.657 53.246 54.840 0.105 0.000 0.824 266 L CB 1.642 43.754 42.059 0.088 0.000 1.142 266 L HN -0.057 nan 8.230 nan 0.000 0.443 267 P HA -0.057 nan 4.420 nan 0.000 0.217 267 P C -0.427 176.892 177.300 0.031 0.000 1.150 267 P CA 1.313 64.438 63.100 0.041 0.000 0.832 267 P CB 0.288 32.010 31.700 0.038 0.000 0.787 268 K N -1.414 119.005 120.400 0.032 0.000 2.502 268 K HA 0.411 4.746 4.320 0.024 0.000 0.257 268 K C -2.838 173.778 176.600 0.028 0.000 0.938 268 K CA -2.339 53.963 56.287 0.026 0.000 0.819 268 K CB 1.823 34.337 32.500 0.023 0.000 1.333 268 K HN -0.258 nan 8.250 nan 0.000 0.434 269 P HA 0.044 nan 4.420 nan 0.000 0.266 269 P C -0.930 176.386 177.300 0.025 0.000 1.195 269 P CA 0.041 63.156 63.100 0.026 0.000 0.768 269 P CB 0.436 32.153 31.700 0.028 0.000 0.838 270 L N 2.285 123.515 121.223 0.012 0.000 2.325 270 L HA 0.450 4.805 4.340 0.024 0.000 0.279 270 L C 0.427 177.266 176.870 -0.052 0.000 1.054 270 L CA -0.283 54.550 54.840 -0.012 0.000 0.804 270 L CB 1.201 43.248 42.059 -0.020 0.000 1.200 270 L HN 0.267 nan 8.230 nan 0.000 0.436 271 T N 3.705 118.212 114.554 -0.079 0.000 2.786 271 T HA 0.669 5.034 4.350 0.024 0.000 0.283 271 T C -0.489 174.115 174.700 -0.160 0.000 0.992 271 T CA -0.417 61.560 62.100 -0.204 0.000 0.954 271 T CB 1.414 70.200 68.868 -0.137 0.000 0.934 271 T HN 0.141 nan 8.240 nan 0.000 0.440 272 L N 3.529 124.619 121.223 -0.222 0.000 2.354 272 L HA 0.758 5.113 4.340 0.024 0.000 0.264 272 L C 0.088 176.933 176.870 -0.041 0.000 1.008 272 L CA -0.693 54.084 54.840 -0.104 0.000 0.819 272 L CB 1.943 43.947 42.059 -0.091 0.000 1.339 272 L HN 0.671 nan 8.230 nan 0.000 0.420 273 R N 0.416 120.968 120.500 0.086 0.000 2.855 273 R HA 0.464 4.819 4.340 0.024 0.000 0.266 273 R C -1.641 174.843 176.300 0.306 0.000 1.034 273 R CA -0.917 55.322 56.100 0.232 0.000 0.944 273 R CB 0.873 31.284 30.300 0.186 0.000 1.219 273 R HN 0.481 nan 8.270 nan 0.000 0.474 274 W N 2.564 123.989 121.300 0.209 0.000 2.308 274 W HA 0.155 4.829 4.660 0.024 0.000 0.324 274 W C -0.761 175.812 176.519 0.089 0.000 1.387 274 W CA -0.088 57.353 57.345 0.160 0.000 1.250 274 W CB 0.798 30.357 29.460 0.166 0.000 1.257 274 W HN 0.455 nan 8.180 nan 0.000 0.554 275 E N 7.702 127.692 120.200 -0.350 0.000 2.063 275 E HA 0.237 4.601 4.350 0.024 0.000 0.265 275 E C -1.841 174.270 176.600 -0.816 0.000 0.919 275 E CA -1.603 54.505 56.400 -0.488 0.000 0.756 275 E CB 0.563 30.159 29.700 -0.174 0.000 1.120 275 E HN 0.345 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.525 63.100 -0.958 0.000 0.800 276 P CB 0.000 31.062 31.700 -1.063 0.000 0.726