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 1eo3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATXKSSLKTY DATA SEQUENCE NIXXLNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.014 0.000 1.055 2 S CA 0.000 58.275 58.200 0.125 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 L N 1.605 122.657 121.223 -0.285 0.000 2.013 3 L HA 0.042 4.389 4.340 0.013 0.000 0.212 3 L C 2.642 179.372 176.870 -0.233 0.000 1.073 3 L CA 2.533 56.951 54.840 -0.704 0.000 0.753 3 L CB -0.869 40.909 42.059 -0.469 0.000 0.890 3 L HN 0.915 nan 8.230 nan 0.000 0.432 4 R N -0.449 119.988 120.500 -0.106 0.000 2.094 4 R HA -0.206 4.141 4.340 0.013 0.000 0.239 4 R C 2.379 178.549 176.300 -0.217 0.000 1.137 4 R CA 2.282 58.212 56.100 -0.284 0.000 0.943 4 R CB -0.506 29.514 30.300 -0.468 0.000 0.850 4 R HN 0.707 nan 8.270 nan 0.000 0.433 5 S N 0.360 115.980 115.700 -0.133 0.000 2.356 5 S HA -0.152 4.325 4.470 0.013 0.000 0.223 5 S C 1.563 176.130 174.600 -0.055 0.000 1.032 5 S CA 1.435 59.580 58.200 -0.092 0.000 1.005 5 S CB -0.522 62.649 63.200 -0.048 0.000 0.867 5 S HN 0.345 nan 8.310 nan 0.000 0.449 6 D N 1.408 121.797 120.400 -0.018 0.000 2.123 6 D HA -0.035 4.612 4.640 0.013 0.000 0.196 6 D C 1.851 178.146 176.300 -0.008 0.000 0.992 6 D CA 0.848 54.863 54.000 0.025 0.000 0.833 6 D CB -0.527 40.343 40.800 0.116 0.000 0.954 6 D HN 0.308 nan 8.370 nan 0.000 0.455 7 L N 0.250 121.443 121.223 -0.051 0.000 1.994 7 L HA -0.090 4.258 4.340 0.013 0.000 0.208 7 L C 2.079 178.930 176.870 -0.031 0.000 1.071 7 L CA 1.273 56.089 54.840 -0.041 0.000 0.745 7 L CB -0.726 41.312 42.059 -0.035 0.000 0.892 7 L HN -0.013 nan 8.230 nan 0.000 0.431 8 I N 0.174 120.704 120.570 -0.067 0.000 2.226 8 I HA -0.285 3.892 4.170 0.013 0.000 0.245 8 I C 2.114 178.247 176.117 0.027 0.000 1.100 8 I CA 1.354 62.631 61.300 -0.039 0.000 1.374 8 I CB -0.769 37.175 38.000 -0.094 0.000 1.057 8 I HN 0.383 nan 8.210 nan 0.000 0.413 9 N N 1.128 119.830 118.700 0.004 0.000 2.069 9 N HA -0.140 4.607 4.740 0.013 0.000 0.191 9 N C 1.913 177.485 175.510 0.104 0.000 1.031 9 N CA 1.829 54.901 53.050 0.037 0.000 0.852 9 N CB -0.740 37.753 38.487 0.009 0.000 1.018 9 N HN 0.498 nan 8.380 nan 0.000 0.423 10 A N 0.934 123.796 122.820 0.070 0.000 1.877 10 A HA -0.066 4.262 4.320 0.013 0.000 0.216 10 A C 2.349 179.991 177.584 0.097 0.000 1.186 10 A CA 1.039 53.119 52.037 0.071 0.000 0.620 10 A CB -0.842 18.176 19.000 0.031 0.000 0.822 10 A HN 0.229 nan 8.150 nan 0.000 0.443 11 L N -2.362 118.916 121.223 0.092 0.000 2.017 11 L HA -0.216 4.131 4.340 0.013 0.000 0.208 11 L C 2.605 179.577 176.870 0.169 0.000 1.073 11 L CA 1.975 56.887 54.840 0.120 0.000 0.745 11 L CB -0.679 41.417 42.059 0.062 0.000 0.894 11 L HN 0.582 nan 8.230 nan 0.000 0.432 12 Y N 0.772 121.099 120.300 0.046 0.000 2.181 12 Y HA -0.326 4.232 4.550 0.013 0.000 0.288 12 Y C 2.359 178.309 175.900 0.082 0.000 1.146 12 Y CA 2.060 60.193 58.100 0.055 0.000 1.164 12 Y CB -0.065 38.417 38.460 0.037 0.000 0.982 12 Y HN 0.276 nan 8.280 nan 0.000 0.515 13 D N -0.303 120.267 120.400 0.283 0.000 2.084 13 D HA -0.211 4.436 4.640 0.013 0.000 0.196 13 D C 2.036 178.438 176.300 0.169 0.000 0.985 13 D CA 1.591 55.716 54.000 0.208 0.000 0.826 13 D CB -0.201 40.704 40.800 0.175 0.000 0.978 13 D HN 0.380 nan 8.370 nan 0.000 0.456 14 E N -0.057 120.263 120.200 0.200 0.000 2.118 14 E HA -0.226 4.131 4.350 0.013 0.000 0.195 14 E C 1.762 178.617 176.600 0.425 0.000 0.992 14 E CA 1.299 57.880 56.400 0.301 0.000 0.804 14 E CB -0.355 29.422 29.700 0.127 0.000 0.741 14 E HN 0.290 nan 8.360 nan 0.000 0.458 15 N N -0.264 118.606 118.700 0.284 0.000 2.069 15 N HA -0.229 4.518 4.740 0.013 0.000 0.191 15 N C 1.838 177.373 175.510 0.042 0.000 1.031 15 N CA 2.583 55.719 53.050 0.143 0.000 0.852 15 N CB -0.536 37.925 38.487 -0.044 0.000 1.018 15 N HN 0.272 nan 8.380 nan 0.000 0.423 16 Q N -1.023 118.754 119.800 -0.037 0.000 2.482 16 Q HA 0.223 4.571 4.340 0.013 0.000 0.209 16 Q C 1.677 177.688 176.000 0.017 0.000 0.961 16 Q CA 1.513 57.286 55.803 -0.049 0.000 0.945 16 Q CB -0.930 27.747 28.738 -0.102 0.000 1.012 16 Q HN 0.738 nan 8.270 nan 0.000 0.515 17 K N -1.285 119.164 120.400 0.081 0.000 2.517 17 K HA 0.558 4.886 4.320 0.013 0.000 0.210 17 K C -0.633 175.892 176.600 -0.125 0.000 1.166 17 K CA -0.013 56.255 56.287 -0.031 0.000 1.030 17 K CB 0.410 32.861 32.500 -0.082 0.000 0.974 17 K HN 0.532 nan 8.250 nan 0.000 0.585 18 Y N -0.238 120.157 120.300 0.158 0.000 2.513 18 Y HA 0.517 5.075 4.550 0.014 0.000 0.340 18 Y C -1.335 174.665 175.900 0.166 0.000 1.055 18 Y CA -1.559 56.664 58.100 0.205 0.000 1.020 18 Y CB 2.508 41.181 38.460 0.355 0.000 1.301 18 Y HN 0.082 nan 8.280 nan 0.000 0.453 19 D N 2.097 122.691 120.400 0.324 0.000 2.575 19 D HA 0.323 4.971 4.640 0.013 0.000 0.250 19 D C -0.941 175.487 176.300 0.213 0.000 1.279 19 D CA -0.327 53.812 54.000 0.233 0.000 0.925 19 D CB 2.722 43.638 40.800 0.194 0.000 1.261 19 D HN 0.181 nan 8.370 nan 0.000 0.567 20 V N 1.668 121.685 119.914 0.172 0.000 2.655 20 V HA 0.021 4.149 4.120 0.013 0.000 0.300 20 V C 1.518 177.671 176.094 0.099 0.000 1.044 20 V CA -0.004 62.372 62.300 0.128 0.000 1.095 20 V CB 0.936 32.789 31.823 0.049 0.000 0.952 20 V HN 0.900 nan 8.190 nan 0.000 0.485 21 C N 1.612 120.930 119.300 0.030 0.000 3.785 21 C HA 0.763 5.231 4.460 0.013 0.000 0.312 21 C C 0.638 175.583 174.990 -0.075 0.000 1.566 21 C CA 0.042 59.029 59.018 -0.052 0.000 1.837 21 C CB -0.688 26.997 27.740 -0.092 0.000 2.826 21 C HN 1.152 nan 8.230 nan 0.000 0.667 22 G N 0.576 109.359 108.800 -0.028 0.000 2.356 22 G HA2 0.517 4.484 3.960 0.013 0.000 0.294 22 G HA3 0.517 4.484 3.960 0.013 0.000 0.294 22 G C -1.814 173.104 174.900 0.030 0.000 1.423 22 G CA -0.717 44.377 45.100 -0.011 0.000 0.806 22 G HN 0.262 nan 8.290 nan 0.000 0.527 23 I N 0.794 121.408 120.570 0.074 0.000 2.392 23 I HA 0.543 4.720 4.170 0.013 0.000 0.295 23 I C 0.023 176.232 176.117 0.152 0.000 0.985 23 I CA -0.712 60.639 61.300 0.085 0.000 1.221 23 I CB 1.785 39.824 38.000 0.064 0.000 1.366 23 I HN 0.476 nan 8.210 nan 0.000 0.467 24 I N 4.836 125.474 120.570 0.113 0.000 2.693 24 I HA 0.446 4.624 4.170 0.013 0.000 0.303 24 I C 0.218 176.414 176.117 0.130 0.000 1.025 24 I CA -0.172 61.206 61.300 0.130 0.000 1.086 24 I CB 1.791 39.837 38.000 0.077 0.000 1.268 24 I HN 0.749 nan 8.210 nan 0.000 0.440 25 S N 4.938 120.734 115.700 0.161 0.000 2.713 25 S HA 0.557 5.035 4.470 0.013 0.000 0.283 25 S C 0.966 175.613 174.600 0.078 0.000 1.161 25 S CA -0.122 58.155 58.200 0.128 0.000 0.999 25 S CB 1.657 64.977 63.200 0.199 0.000 1.039 25 S HN 0.826 nan 8.310 nan 0.000 0.548 26 A N 0.485 123.338 122.820 0.055 0.000 2.024 26 A HA -0.056 4.272 4.320 0.013 0.000 0.220 26 A C 1.761 179.368 177.584 0.039 0.000 1.164 26 A CA 1.695 53.755 52.037 0.039 0.000 0.643 26 A CB -0.969 18.048 19.000 0.028 0.000 0.806 26 A HN 0.854 nan 8.150 nan 0.000 0.451 27 E N -1.705 118.524 120.200 0.049 0.000 2.299 27 E HA 0.286 4.643 4.350 0.013 0.000 0.193 27 E C 1.303 177.927 176.600 0.040 0.000 0.998 27 E CA 0.875 57.300 56.400 0.042 0.000 0.851 27 E CB -0.095 29.634 29.700 0.047 0.000 0.795 27 E HN 0.790 nan 8.360 nan 0.000 0.492 28 G N 0.548 109.379 108.800 0.052 0.000 2.154 28 G HA2 -0.262 3.706 3.960 0.013 0.000 0.186 28 G HA3 -0.262 3.706 3.960 0.013 0.000 0.186 28 G C 0.118 175.041 174.900 0.038 0.000 1.000 28 G CA -0.081 45.045 45.100 0.043 0.000 0.664 28 G HN 0.174 nan 8.290 nan 0.000 0.513 29 K N 0.494 120.926 120.400 0.052 0.000 2.174 29 K HA 0.689 5.017 4.320 0.013 0.000 0.275 29 K C 0.091 176.687 176.600 -0.006 0.000 1.015 29 K CA -0.578 55.700 56.287 -0.015 0.000 0.933 29 K CB 0.406 32.892 32.500 -0.023 0.000 1.025 29 K HN 0.219 nan 8.250 nan 0.000 0.463 30 I N 4.573 125.078 120.570 -0.109 0.000 2.406 30 I HA 0.208 4.386 4.170 0.013 0.000 0.290 30 I C -1.117 174.906 176.117 -0.158 0.000 0.999 30 I CA -1.001 60.284 61.300 -0.025 0.000 1.124 30 I CB 1.087 39.103 38.000 0.026 0.000 1.289 30 I HN 0.519 nan 8.210 nan 0.000 0.441 31 Y N 6.411 126.738 120.300 0.045 0.000 2.342 31 Y HA 0.403 4.963 4.550 0.015 0.000 0.338 31 Y C -2.247 173.653 175.900 -0.001 0.000 0.965 31 Y CA -2.805 55.319 58.100 0.041 0.000 1.159 31 Y CB 0.733 39.205 38.460 0.018 0.000 1.157 31 Y HN 0.358 nan 8.280 nan 0.000 0.486 32 P HA 0.024 nan 4.420 nan 0.000 0.269 32 P C -0.338 176.965 177.300 0.006 0.000 1.217 32 P CA 0.047 63.140 63.100 -0.013 0.000 0.783 32 P CB 0.757 32.452 31.700 -0.009 0.000 0.898 33 L N 0.722 121.917 121.223 -0.048 0.000 2.454 33 L HA 0.577 4.925 4.340 0.013 0.000 0.256 33 L C 1.339 178.168 176.870 -0.068 0.000 1.136 33 L CA -0.385 54.419 54.840 -0.060 0.000 0.804 33 L CB 0.280 42.287 42.059 -0.085 0.000 1.181 33 L HN 0.413 nan 8.230 nan 0.000 0.469 34 G N -1.005 107.745 108.800 -0.084 0.000 2.491 34 G HA2 0.405 4.373 3.960 0.013 0.000 0.327 34 G HA3 0.405 4.373 3.960 0.013 0.000 0.327 34 G C 0.296 175.129 174.900 -0.110 0.000 1.189 34 G CA -0.190 44.862 45.100 -0.080 0.000 0.956 34 G HN 0.663 nan 8.290 nan 0.000 0.491 35 S N -0.842 114.805 115.700 -0.089 0.000 2.540 35 S HA 0.114 4.591 4.470 0.013 0.000 0.218 35 S C 0.403 174.958 174.600 -0.074 0.000 0.977 35 S CA -0.112 58.037 58.200 -0.085 0.000 0.918 35 S CB -0.090 63.092 63.200 -0.030 0.000 0.806 35 S HN 0.739 nan 8.310 nan 0.000 0.496 36 D N 1.306 121.656 120.400 -0.084 0.000 2.387 36 D HA 0.175 4.822 4.640 0.013 0.000 0.251 36 D C 0.639 176.925 176.300 -0.022 0.000 1.141 36 D CA -0.347 53.623 54.000 -0.050 0.000 0.987 36 D CB 0.527 41.294 40.800 -0.055 0.000 1.116 36 D HN -0.058 nan 8.370 nan 0.000 0.491 37 T N -0.173 114.430 114.554 0.082 0.000 2.833 37 T HA -0.115 4.243 4.350 0.013 0.000 0.269 37 T C 2.045 176.759 174.700 0.023 0.000 1.054 37 T CA 2.467 64.653 62.100 0.143 0.000 1.135 37 T CB -0.461 68.556 68.868 0.248 0.000 0.869 37 T HN 0.676 nan 8.240 nan 0.000 0.466 38 K N 1.177 121.577 120.400 -0.001 0.000 2.063 38 K HA -0.051 4.276 4.320 0.013 0.000 0.208 38 K C 2.483 179.037 176.600 -0.077 0.000 1.048 38 K CA 1.611 57.885 56.287 -0.022 0.000 0.928 38 K CB -1.397 31.093 32.500 -0.018 0.000 0.713 38 K HN 0.341 nan 8.250 nan 0.000 0.442 39 V N 0.792 120.635 119.914 -0.118 0.000 2.283 39 V HA -0.154 3.973 4.120 0.013 0.000 0.243 39 V C 2.481 178.397 176.094 -0.297 0.000 1.039 39 V CA 1.209 63.405 62.300 -0.172 0.000 1.016 39 V CB -0.317 31.408 31.823 -0.163 0.000 0.650 39 V HN 0.448 nan 8.190 nan 0.000 0.449 40 L N 1.120 122.089 121.223 -0.424 0.000 2.042 40 L HA -0.140 4.208 4.340 0.013 0.000 0.210 40 L C 2.802 179.192 176.870 -0.801 0.000 1.076 40 L CA 2.621 56.962 54.840 -0.831 0.000 0.749 40 L CB -1.713 39.718 42.059 -1.047 0.000 0.893 40 L HN 0.630 nan 8.230 nan 0.000 0.432 41 S N -2.270 113.258 115.700 -0.287 0.000 2.399 41 S HA -0.172 4.306 4.470 0.013 0.000 0.231 41 S C 1.948 176.483 174.600 -0.109 0.000 1.022 41 S CA 1.603 59.760 58.200 -0.071 0.000 0.983 41 S CB -0.742 62.505 63.200 0.077 0.000 0.803 41 S HN 0.392 nan 8.310 nan 0.000 0.480 42 T N 2.790 117.252 114.554 -0.152 0.000 2.737 42 T HA 0.084 4.441 4.350 0.013 0.000 0.265 42 T C 1.726 176.342 174.700 -0.140 0.000 1.038 42 T CA 1.242 63.277 62.100 -0.108 0.000 1.144 42 T CB -0.316 68.491 68.868 -0.101 0.000 0.866 42 T HN 0.261 nan 8.240 nan 0.000 0.434 43 I N 0.960 121.358 120.570 -0.286 0.000 2.142 43 I HA -0.090 4.087 4.170 0.013 0.000 0.240 43 I C 2.140 178.133 176.117 -0.207 0.000 1.078 43 I CA 1.403 62.526 61.300 -0.295 0.000 1.343 43 I CB -1.355 36.352 38.000 -0.488 0.000 1.046 43 I HN 0.185 nan 8.210 nan 0.000 0.405 44 F N 1.224 120.991 119.950 -0.304 0.000 2.161 44 F HA -0.199 4.340 4.527 0.020 0.000 0.300 44 F C 2.660 178.329 175.800 -0.218 0.000 1.089 44 F CA 1.337 59.018 58.000 -0.531 0.000 1.282 44 F CB -1.154 37.298 39.000 -0.913 0.000 1.010 44 F HN 0.283 nan 8.300 nan 0.000 0.485 45 E N 0.503 120.774 120.200 0.118 0.000 2.047 45 E HA -0.172 4.185 4.350 0.013 0.000 0.191 45 E C 2.293 179.036 176.600 0.240 0.000 0.987 45 E CA 0.937 57.469 56.400 0.220 0.000 0.799 45 E CB -0.227 29.571 29.700 0.163 0.000 0.752 45 E HN 0.364 nan 8.360 nan 0.000 0.449 46 L N 0.187 121.502 121.223 0.153 0.000 2.131 46 L HA -0.146 4.201 4.340 0.013 0.000 0.210 46 L C 2.473 179.440 176.870 0.161 0.000 1.092 46 L CA 0.981 55.907 54.840 0.143 0.000 0.759 46 L CB -0.416 41.690 42.059 0.078 0.000 0.903 46 L HN 0.240 nan 8.230 nan 0.000 0.435 47 F N 0.227 120.181 119.950 0.006 0.000 2.186 47 F HA -0.187 4.346 4.527 0.011 0.000 0.299 47 F C 2.544 178.348 175.800 0.007 0.000 1.090 47 F CA 1.501 59.492 58.000 -0.014 0.000 1.307 47 F CB -0.002 38.990 39.000 -0.014 0.000 1.019 47 F HN -0.071 nan 8.300 nan 0.000 0.489 48 S N 0.586 116.441 115.700 0.259 0.000 2.355 48 S HA -0.189 4.288 4.470 0.013 0.000 0.222 48 S C 1.984 176.546 174.600 -0.062 0.000 1.031 48 S CA 1.110 59.405 58.200 0.159 0.000 0.993 48 S CB -0.466 62.915 63.200 0.301 0.000 0.859 48 S HN 0.426 nan 8.310 nan 0.000 0.453 49 R N 1.801 122.289 120.500 -0.019 0.000 2.162 49 R HA -0.196 4.152 4.340 0.013 0.000 0.245 49 R C -1.139 175.039 176.300 -0.204 0.000 1.129 49 R CA 2.386 58.396 56.100 -0.150 0.000 0.940 49 R CB -1.503 28.887 30.300 0.150 0.000 0.875 49 R HN 0.318 nan 8.270 nan 0.000 0.437 50 P HA -0.115 nan 4.420 nan 0.000 0.217 50 P C 1.133 178.335 177.300 -0.164 0.000 1.150 50 P CA 1.385 64.395 63.100 -0.149 0.000 0.832 50 P CB -0.029 31.563 31.700 -0.180 0.000 0.787 51 I N -1.289 119.167 120.570 -0.190 0.000 2.193 51 I HA -0.192 3.986 4.170 0.013 0.000 0.240 51 I C 2.283 178.316 176.117 -0.140 0.000 1.084 51 I CA 1.259 62.471 61.300 -0.148 0.000 1.365 51 I CB -0.555 37.366 38.000 -0.131 0.000 1.064 51 I HN -0.156 nan 8.210 nan 0.000 0.410 52 I N 0.920 121.364 120.570 -0.210 0.000 2.151 52 I HA -0.365 3.812 4.170 0.013 0.000 0.243 52 I C 2.184 178.177 176.117 -0.206 0.000 1.080 52 I CA 1.901 63.045 61.300 -0.260 0.000 1.339 52 I CB -0.544 37.122 38.000 -0.557 0.000 1.039 52 I HN 0.302 nan 8.210 nan 0.000 0.409 53 N N 0.505 119.082 118.700 -0.206 0.000 2.142 53 N HA -0.220 4.528 4.740 0.013 0.000 0.186 53 N C 1.848 177.321 175.510 -0.061 0.000 1.023 53 N CA 1.183 54.163 53.050 -0.115 0.000 0.852 53 N CB -0.030 38.403 38.487 -0.090 0.000 0.998 53 N HN 0.203 nan 8.380 nan 0.000 0.424 54 K N 0.440 120.802 120.400 -0.064 0.000 1.985 54 K HA -0.116 4.212 4.320 0.013 0.000 0.210 54 K C 1.619 178.224 176.600 0.008 0.000 1.047 54 K CA 1.233 57.503 56.287 -0.029 0.000 0.932 54 K CB -0.093 32.386 32.500 -0.036 0.000 0.716 54 K HN 0.073 nan 8.250 nan 0.000 0.439 55 I N 1.644 122.217 120.570 0.005 0.000 2.264 55 I HA -0.215 3.962 4.170 0.013 0.000 0.248 55 I C 2.566 178.745 176.117 0.102 0.000 1.111 55 I CA 1.476 62.811 61.300 0.059 0.000 1.382 55 I CB -1.685 36.324 38.000 0.015 0.000 1.060 55 I HN 0.306 nan 8.210 nan 0.000 0.418 56 A N 0.840 123.679 122.820 0.032 0.000 1.877 56 A HA -0.237 4.091 4.320 0.013 0.000 0.216 56 A C 2.501 180.180 177.584 0.158 0.000 1.186 56 A CA 2.522 54.602 52.037 0.070 0.000 0.620 56 A CB -1.072 17.927 19.000 -0.001 0.000 0.822 56 A HN 0.469 nan 8.150 nan 0.000 0.443 57 E N 0.142 120.392 120.200 0.082 0.000 2.110 57 E HA -0.216 4.141 4.350 0.013 0.000 0.193 57 E C 2.017 178.662 176.600 0.076 0.000 0.988 57 E CA 1.696 58.131 56.400 0.058 0.000 0.804 57 E CB -0.714 28.997 29.700 0.018 0.000 0.745 57 E HN 0.710 nan 8.360 nan 0.000 0.458 58 K N -0.671 119.793 120.400 0.105 0.000 2.280 58 K HA -0.167 4.160 4.320 0.013 0.000 0.202 58 K C 0.906 177.529 176.600 0.037 0.000 1.047 58 K CA 1.376 57.707 56.287 0.073 0.000 0.942 58 K CB -0.204 32.358 32.500 0.102 0.000 0.739 58 K HN 0.616 nan 8.250 nan 0.000 0.457 59 H N -1.206 117.918 119.070 0.090 0.000 2.528 59 H HA 0.108 4.672 4.556 0.013 0.000 0.282 59 H C 0.550 175.911 175.328 0.056 0.000 1.097 59 H CA 0.371 56.498 56.048 0.132 0.000 1.121 59 H CB 0.967 30.903 29.762 0.289 0.000 1.590 59 H HN 0.469 nan 8.280 nan 0.000 0.553 60 G N 1.115 109.959 108.800 0.073 0.000 2.187 60 G HA2 -0.323 3.644 3.960 0.013 0.000 0.261 60 G HA3 -0.323 3.644 3.960 0.013 0.000 0.261 60 G C -0.345 174.457 174.900 -0.163 0.000 1.000 60 G CA 0.251 45.310 45.100 -0.068 0.000 0.718 60 G HN 0.374 nan 8.290 nan 0.000 0.519 61 Y N -0.913 119.355 120.300 -0.053 0.000 2.352 61 Y HA 0.618 5.176 4.550 0.014 0.000 0.326 61 Y C 1.114 176.897 175.900 -0.194 0.000 1.166 61 Y CA 0.076 58.094 58.100 -0.136 0.000 1.182 61 Y CB 1.045 39.448 38.460 -0.095 0.000 1.216 61 Y HN 0.468 nan 8.280 nan 0.000 0.474 62 I N 2.045 122.491 120.570 -0.205 0.000 2.566 62 I HA 0.688 4.866 4.170 0.013 0.000 0.303 62 I C -0.588 175.465 176.117 -0.106 0.000 0.983 62 I CA -0.979 60.171 61.300 -0.250 0.000 1.235 62 I CB 1.116 38.783 38.000 -0.555 0.000 1.386 62 I HN 0.436 nan 8.210 nan 0.000 0.494 63 V N 4.427 124.342 119.914 0.001 0.000 2.448 63 V HA 0.558 4.685 4.120 0.013 0.000 0.295 63 V C -0.152 176.050 176.094 0.180 0.000 1.025 63 V CA -0.618 61.744 62.300 0.103 0.000 0.859 63 V CB 1.196 33.069 31.823 0.083 0.000 0.988 63 V HN 0.965 nan 8.190 nan 0.000 0.431 64 E N 3.261 123.615 120.200 0.257 0.000 2.234 64 E HA 0.497 4.855 4.350 0.013 0.000 0.266 64 E C -1.003 175.724 176.600 0.213 0.000 0.877 64 E CA -0.603 55.950 56.400 0.256 0.000 0.758 64 E CB 2.652 32.560 29.700 0.346 0.000 1.170 64 E HN 0.691 nan 8.360 nan 0.000 0.415 65 E N 2.462 122.745 120.200 0.137 0.000 2.232 65 E HA 0.367 4.725 4.350 0.013 0.000 0.265 65 E C -2.305 174.302 176.600 0.011 0.000 1.001 65 E CA -2.084 54.319 56.400 0.006 0.000 0.870 65 E CB 1.038 30.711 29.700 -0.045 0.000 1.175 65 E HN 0.223 nan 8.360 nan 0.000 0.407 66 P HA -0.013 nan 4.420 nan 0.000 0.269 66 P C 0.083 177.394 177.300 0.018 0.000 1.217 66 P CA 0.308 63.423 63.100 0.026 0.000 0.783 66 P CB 0.531 32.250 31.700 0.031 0.000 0.898 67 K N -0.570 119.852 120.400 0.036 0.000 2.287 67 K HA 0.326 4.653 4.320 0.013 0.000 0.199 67 K C 1.283 177.857 176.600 -0.044 0.000 1.061 67 K CA 1.447 57.736 56.287 0.002 0.000 0.976 67 K CB -0.949 31.558 32.500 0.012 0.000 0.898 67 K HN 0.687 nan 8.250 nan 0.000 0.492 68 Q N 0.323 120.058 119.800 -0.108 0.000 2.248 68 Q HA 0.476 4.823 4.340 0.013 0.000 0.263 68 Q C 0.759 176.641 176.000 -0.196 0.000 1.007 68 Q CA -0.234 55.440 55.803 -0.214 0.000 0.877 68 Q CB 0.675 29.158 28.738 -0.424 0.000 1.315 68 Q HN 0.545 nan 8.270 nan 0.000 0.454 69 Q N 0.006 119.717 119.800 -0.150 0.000 2.444 69 Q HA 0.034 4.382 4.340 0.013 0.000 0.206 69 Q C -0.202 175.765 176.000 -0.054 0.000 0.948 69 Q CA 0.384 56.137 55.803 -0.082 0.000 0.946 69 Q CB 0.585 29.291 28.738 -0.054 0.000 1.027 69 Q HN 0.662 nan 8.270 nan 0.000 0.513 70 N N 0.399 119.035 118.700 -0.106 0.000 2.535 70 N HA 0.096 4.844 4.740 0.013 0.000 0.294 70 N C -1.384 174.238 175.510 0.187 0.000 1.408 70 N CA 0.043 53.102 53.050 0.014 0.000 0.927 70 N CB 0.434 38.922 38.487 0.002 0.000 1.276 70 N HN 0.075 nan 8.380 nan 0.000 0.505 71 H N -0.329 118.780 119.070 0.065 0.000 2.538 71 H HA 0.253 4.816 4.556 0.012 0.000 0.353 71 H C -0.996 174.387 175.328 0.091 0.000 1.109 71 H CA -0.815 55.282 56.048 0.082 0.000 1.192 71 H CB 0.888 30.666 29.762 0.027 0.000 1.555 71 H HN 0.180 nan 8.280 nan 0.000 0.518 72 Y N 5.365 125.706 120.300 0.067 0.000 2.352 72 Y HA 0.505 5.058 4.550 0.005 0.000 0.326 72 Y C -2.781 173.020 175.900 -0.165 0.000 1.166 72 Y CA -1.927 56.130 58.100 -0.073 0.000 1.182 72 Y CB 1.549 39.893 38.460 -0.193 0.000 1.216 72 Y HN 0.442 nan 8.280 nan 0.000 0.474 73 P HA 0.215 nan 4.420 nan 0.000 0.307 73 P C -0.595 176.469 177.300 -0.393 0.000 1.307 73 P CA -0.213 62.288 63.100 -0.999 0.000 0.814 73 P CB 1.786 32.694 31.700 -1.320 0.000 1.311 74 D N -0.938 119.278 120.400 -0.305 0.000 2.144 74 D HA -0.012 4.636 4.640 0.013 0.000 0.199 74 D C 0.025 175.853 176.300 -0.787 0.000 0.984 74 D CA 1.876 55.568 54.000 -0.513 0.000 0.834 74 D CB -0.134 40.375 40.800 -0.485 0.000 0.955 74 D HN 0.307 nan 8.370 nan 0.000 0.465 75 F N -0.454 119.465 119.950 -0.052 0.000 2.573 75 F HA 0.269 4.808 4.527 0.020 0.000 0.316 75 F C -0.102 175.679 175.800 -0.031 0.000 1.148 75 F CA -0.773 57.217 58.000 -0.016 0.000 0.940 75 F CB 2.098 41.097 39.000 -0.001 0.000 1.214 75 F HN -0.506 nan 8.300 nan 0.000 0.448 76 T N 4.926 119.609 114.554 0.214 0.000 2.756 76 T HA 0.602 4.960 4.350 0.013 0.000 0.290 76 T C -0.661 174.159 174.700 0.201 0.000 0.985 76 T CA -0.377 61.852 62.100 0.214 0.000 0.955 76 T CB 0.449 69.502 68.868 0.307 0.000 0.930 76 T HN 0.164 nan 8.240 nan 0.000 0.451 77 L N 5.237 126.513 121.223 0.088 0.000 2.307 77 L HA 0.656 5.004 4.340 0.013 0.000 0.284 77 L C -0.626 176.374 176.870 0.218 0.000 1.023 77 L CA -0.720 54.159 54.840 0.064 0.000 0.810 77 L CB 0.675 42.622 42.059 -0.186 0.000 1.231 77 L HN 0.699 nan 8.230 nan 0.000 0.423 78 Y N 0.291 120.695 120.300 0.172 0.000 2.521 78 Y HA 0.622 5.179 4.550 0.011 0.000 0.332 78 Y C -1.205 174.701 175.900 0.010 0.000 1.121 78 Y CA -1.490 56.688 58.100 0.130 0.000 1.037 78 Y CB 1.131 39.498 38.460 -0.154 0.000 1.330 78 Y HN 0.413 nan 8.280 nan 0.000 0.452 79 K N 4.449 124.754 120.400 -0.158 0.000 2.172 79 K HA 0.333 4.661 4.320 0.013 0.000 0.276 79 K C -2.236 174.313 176.600 -0.083 0.000 1.013 79 K CA -1.808 54.268 56.287 -0.352 0.000 0.913 79 K CB 1.440 33.647 32.500 -0.488 0.000 1.055 79 K HN 0.399 nan 8.250 nan 0.000 0.461 80 P HA -0.238 nan 4.420 nan 0.000 0.216 80 P C 1.130 178.431 177.300 0.002 0.000 1.150 80 P CA 1.372 64.485 63.100 0.022 0.000 0.843 80 P CB 0.193 31.872 31.700 -0.034 0.000 0.787 81 S N -1.298 114.370 115.700 -0.053 0.000 2.447 81 S HA -0.106 4.371 4.470 0.013 0.000 0.233 81 S C 0.832 175.406 174.600 -0.044 0.000 1.006 81 S CA 0.913 59.082 58.200 -0.051 0.000 0.957 81 S CB -0.742 62.414 63.200 -0.074 0.000 0.773 81 S HN 0.221 nan 8.310 nan 0.000 0.507 82 E N 1.643 121.818 120.200 -0.042 0.000 3.651 82 E HA 0.225 4.582 4.350 0.013 0.000 0.220 82 E C -2.138 174.439 176.600 -0.039 0.000 1.222 82 E CA -1.811 54.567 56.400 -0.037 0.000 1.114 82 E CB 1.497 31.176 29.700 -0.035 0.000 1.278 82 E HN 0.345 nan 8.360 nan 0.000 0.412 83 P HA -0.129 nan 4.420 nan 0.000 0.220 83 P C 0.379 177.543 177.300 -0.227 0.000 1.148 83 P CA 0.955 63.957 63.100 -0.162 0.000 0.803 83 P CB 0.421 32.038 31.700 -0.138 0.000 0.782 84 N N -0.161 118.450 118.700 -0.147 0.000 2.276 84 N HA 0.063 4.810 4.740 0.013 0.000 0.212 84 N C 0.481 175.910 175.510 -0.135 0.000 1.127 84 N CA 0.283 53.244 53.050 -0.148 0.000 0.834 84 N CB 0.154 38.590 38.487 -0.085 0.000 1.014 84 N HN 0.280 nan 8.380 nan 0.000 0.491 85 K N 0.701 121.025 120.400 -0.127 0.000 3.167 85 K HA 0.207 4.534 4.320 0.013 0.000 0.208 85 K C -0.305 176.232 176.600 -0.105 0.000 1.159 85 K CA -0.210 56.027 56.287 -0.084 0.000 1.018 85 K CB 0.776 33.265 32.500 -0.017 0.000 0.927 85 K HN -0.032 nan 8.250 nan 0.000 0.476 86 K N 1.138 121.383 120.400 -0.258 0.000 2.382 86 K HA 0.223 4.551 4.320 0.013 0.000 0.275 86 K C -0.022 176.464 176.600 -0.190 0.000 1.009 86 K CA 0.214 56.306 56.287 -0.325 0.000 0.970 86 K CB 0.851 32.821 32.500 -0.884 0.000 0.934 86 K HN 0.127 nan 8.250 nan 0.000 0.479 87 I N 2.163 122.621 120.570 -0.188 0.000 2.362 87 I HA 0.212 4.390 4.170 0.013 0.000 0.289 87 I C -0.199 175.771 176.117 -0.246 0.000 0.994 87 I CA -0.656 60.405 61.300 -0.398 0.000 1.158 87 I CB 1.786 39.322 38.000 -0.775 0.000 1.315 87 I HN 0.581 nan 8.210 nan 0.000 0.451 88 A N 8.228 130.857 122.820 -0.319 0.000 2.276 88 A HA 0.725 5.052 4.320 0.013 0.000 0.300 88 A C -0.367 177.089 177.584 -0.213 0.000 1.235 88 A CA -0.294 51.564 52.037 -0.299 0.000 0.867 88 A CB 0.134 18.825 19.000 -0.516 0.000 1.137 88 A HN 0.699 nan 8.150 nan 0.000 0.527 89 I N 2.649 123.176 120.570 -0.072 0.000 2.382 89 I HA 0.252 4.429 4.170 0.013 0.000 0.285 89 I C -0.985 175.235 176.117 0.172 0.000 1.007 89 I CA -0.406 60.961 61.300 0.111 0.000 1.142 89 I CB 1.712 39.810 38.000 0.163 0.000 1.289 89 I HN 0.593 nan 8.210 nan 0.000 0.453 90 D N 6.497 127.012 120.400 0.191 0.000 2.256 90 D HA 0.547 5.195 4.640 0.013 0.000 0.246 90 D C -0.598 175.818 176.300 0.193 0.000 1.042 90 D CA -0.289 53.825 54.000 0.190 0.000 0.841 90 D CB 1.870 42.844 40.800 0.289 0.000 1.223 90 D HN 0.291 nan 8.370 nan 0.000 0.470 91 I N 3.815 124.504 120.570 0.198 0.000 2.315 91 I HA 0.300 4.477 4.170 0.013 0.000 0.291 91 I C 0.120 176.345 176.117 0.180 0.000 1.006 91 I CA -0.670 60.755 61.300 0.208 0.000 1.265 91 I CB 0.746 38.932 38.000 0.310 0.000 1.387 91 I HN -0.003 nan 8.210 nan 0.000 0.475 92 K N 4.537 125.007 120.400 0.117 0.000 2.328 92 K HA 0.746 5.073 4.320 0.013 0.000 0.246 92 K C -0.679 176.106 176.600 0.309 0.000 0.955 92 K CA -0.729 55.661 56.287 0.172 0.000 0.817 92 K CB 2.456 34.983 32.500 0.045 0.000 1.208 92 K HN 0.467 nan 8.250 nan 0.000 0.432 93 T N -0.155 114.676 114.554 0.462 0.000 2.916 93 T HA 0.534 4.891 4.350 0.013 0.000 0.305 93 T C -0.789 174.159 174.700 0.413 0.000 1.119 93 T CA -0.567 61.854 62.100 0.536 0.000 1.008 93 T CB 2.317 71.503 68.868 0.530 0.000 1.129 93 T HN 0.580 nan 8.240 nan 0.000 0.480 94 T N 0.825 115.536 114.554 0.262 0.000 2.762 94 T HA 0.699 5.057 4.350 0.013 0.000 0.301 94 T C -1.945 172.700 174.700 -0.092 0.000 1.299 94 T CA -0.661 61.435 62.100 -0.005 0.000 1.005 94 T CB 1.102 69.694 68.868 -0.459 0.000 1.377 94 T HN 0.628 nan 8.240 nan 0.000 0.504 95 Y N -0.612 119.447 120.300 -0.402 0.000 2.716 95 Y HA 0.889 5.444 4.550 0.008 0.000 0.327 95 Y C -0.510 175.160 175.900 -0.383 0.000 1.108 95 Y CA -0.962 56.718 58.100 -0.701 0.000 1.169 95 Y CB 1.569 39.433 38.460 -0.994 0.000 1.348 95 Y HN 0.613 nan 8.280 nan 0.000 0.530 96 T N 0.679 115.030 114.554 -0.338 0.000 3.105 96 T HA 0.255 4.612 4.350 0.013 0.000 0.321 96 T C -0.344 174.354 174.700 -0.003 0.000 1.135 96 T CA -0.654 61.274 62.100 -0.286 0.000 1.053 96 T CB 0.927 69.684 68.868 -0.184 0.000 1.133 96 T HN 0.856 nan 8.240 nan 0.000 0.463 97 N N 1.763 120.470 118.700 0.011 0.000 2.396 97 N HA 0.162 4.910 4.740 0.013 0.000 0.180 97 N C 0.392 175.943 175.510 0.068 0.000 1.028 97 N CA 0.618 53.741 53.050 0.121 0.000 0.893 97 N CB 0.136 38.693 38.487 0.117 0.000 0.967 97 N HN 0.689 nan 8.380 nan 0.000 0.440 98 K N 0.216 120.632 120.400 0.028 0.000 2.523 98 K HA 0.616 4.944 4.320 0.013 0.000 0.257 98 K C -0.697 175.915 176.600 0.021 0.000 0.932 98 K CA -0.316 55.990 56.287 0.031 0.000 0.812 98 K CB -0.005 32.512 32.500 0.027 0.000 1.326 98 K HN 0.151 nan 8.250 nan 0.000 0.433 99 E N -0.274 119.945 120.200 0.031 0.000 2.442 99 E HA 0.401 4.758 4.350 0.013 0.000 0.262 99 E C 1.020 177.646 176.600 0.044 0.000 1.004 99 E CA 1.112 57.529 56.400 0.029 0.000 0.928 99 E CB -1.005 28.713 29.700 0.030 0.000 0.937 99 E HN 2.481 nan 8.360 nan 0.000 0.446 100 N N 1.043 119.781 118.700 0.063 0.000 2.829 100 N HA -0.178 4.569 4.740 0.013 0.000 0.250 100 N C 0.291 175.918 175.510 0.197 0.000 1.090 100 N CA 1.419 54.553 53.050 0.140 0.000 0.781 100 N CB -2.238 36.310 38.487 0.102 0.000 1.124 100 N HN 0.818 nan 8.380 nan 0.000 0.559 101 E N -0.386 119.852 120.200 0.063 0.000 2.322 101 E HA 0.369 4.727 4.350 0.013 0.000 0.257 101 E C -0.116 176.353 176.600 -0.217 0.000 1.155 101 E CA -0.804 55.569 56.400 -0.045 0.000 0.936 101 E CB 0.742 30.396 29.700 -0.077 0.000 1.130 101 E HN 0.490 nan 8.360 nan 0.000 0.465 102 K N 1.301 121.461 120.400 -0.401 0.000 2.295 102 K HA 0.253 4.581 4.320 0.013 0.000 0.270 102 K C 0.111 176.528 176.600 -0.304 0.000 1.011 102 K CA 0.091 56.052 56.287 -0.542 0.000 0.953 102 K CB 0.371 32.397 32.500 -0.790 0.000 0.956 102 K HN 0.383 nan 8.250 nan 0.000 0.477 103 I N -1.310 119.155 120.570 -0.174 0.000 3.239 103 I HA 0.604 4.781 4.170 0.013 0.000 0.314 103 I C -1.329 174.817 176.117 0.048 0.000 1.126 103 I CA -1.171 60.041 61.300 -0.148 0.000 0.973 103 I CB 2.281 40.109 38.000 -0.287 0.000 1.252 103 I HN 0.545 nan 8.210 nan 0.000 0.463 104 K N 1.337 121.638 120.400 -0.166 0.000 2.562 104 K HA 0.610 4.937 4.320 0.013 0.000 0.267 104 K C -2.185 174.215 176.600 -0.333 0.000 0.938 104 K CA -0.700 55.600 56.287 0.021 0.000 0.840 104 K CB 1.851 34.455 32.500 0.174 0.000 1.390 104 K HN 0.563 nan 8.250 nan 0.000 0.428 105 F N 0.423 120.470 119.950 0.162 0.000 2.579 105 F HA 0.451 4.979 4.527 0.002 0.000 0.324 105 F C 0.044 175.908 175.800 0.107 0.000 1.058 105 F CA -0.830 57.241 58.000 0.118 0.000 0.944 105 F CB 2.507 41.590 39.000 0.138 0.000 1.245 105 F HN 0.583 nan 8.300 nan 0.000 0.477 106 T N 0.383 115.101 114.554 0.274 0.000 2.743 106 T HA 0.480 4.838 4.350 0.013 0.000 0.292 106 T C -0.167 174.625 174.700 0.153 0.000 0.972 106 T CA -0.617 61.575 62.100 0.154 0.000 0.967 106 T CB 0.316 69.249 68.868 0.108 0.000 0.926 106 T HN 0.523 nan 8.240 nan 0.000 0.459 107 L N 3.360 124.634 121.223 0.085 0.000 3.001 107 L HA 0.477 4.825 4.340 0.013 0.000 0.234 107 L C 1.343 178.215 176.870 0.004 0.000 1.321 107 L CA -0.346 54.535 54.840 0.068 0.000 1.138 107 L CB -1.135 40.960 42.059 0.061 0.000 1.503 107 L HN 1.209 nan 8.230 nan 0.000 0.487 108 G N -0.421 108.383 108.800 0.006 0.000 2.781 108 G HA2 -0.097 3.871 3.960 0.013 0.000 0.683 108 G HA3 -0.097 3.871 3.960 0.013 0.000 0.683 108 G C 0.074 174.869 174.900 -0.174 0.000 1.390 108 G CA -0.669 44.407 45.100 -0.040 0.000 0.850 108 G HN 0.482 nan 8.290 nan 0.000 0.557 109 G N -1.087 107.553 108.800 -0.266 0.000 2.569 109 G HA2 0.603 4.571 3.960 0.013 0.000 0.249 109 G HA3 0.603 4.571 3.960 0.013 0.000 0.249 109 G C 0.545 175.170 174.900 -0.458 0.000 1.216 109 G CA 0.523 45.393 45.100 -0.384 0.000 0.845 109 G HN 1.801 nan 8.290 nan 0.000 0.568 110 Y N -1.859 118.248 120.300 -0.322 0.000 2.507 110 Y HA 0.337 4.897 4.550 0.015 0.000 0.254 110 Y C 1.565 177.328 175.900 -0.228 0.000 1.171 110 Y CA 0.096 58.030 58.100 -0.277 0.000 1.238 110 Y CB -0.054 38.372 38.460 -0.056 0.000 1.148 110 Y HN 0.442 nan 8.280 nan 0.000 0.525 111 T N -2.899 111.437 114.554 -0.364 0.000 3.145 111 T HA 0.314 4.671 4.350 0.013 0.000 0.281 111 T C 0.794 175.333 174.700 -0.269 0.000 1.003 111 T CA 0.331 62.283 62.100 -0.247 0.000 0.901 111 T CB -0.361 68.363 68.868 -0.239 0.000 1.112 111 T HN 0.355 nan 8.240 nan 0.000 0.535 112 S N 1.551 117.000 115.700 -0.418 0.000 3.325 112 S HA 0.298 4.776 4.470 0.013 0.000 0.174 112 S C 1.436 175.842 174.600 -0.324 0.000 0.791 112 S CA 0.150 58.154 58.200 -0.326 0.000 1.138 112 S CB -1.030 62.001 63.200 -0.282 0.000 0.696 112 S HN 0.341 nan 8.310 nan 0.000 0.698 113 F N 2.690 122.523 119.950 -0.195 0.000 2.216 113 F HA 0.168 4.698 4.527 0.005 0.000 0.300 113 F C 2.285 177.715 175.800 -0.617 0.000 1.085 113 F CA 0.568 58.407 58.000 -0.268 0.000 1.326 113 F CB -1.121 37.799 39.000 -0.133 0.000 1.027 113 F HN 0.386 nan 8.300 nan 0.000 0.497 114 I N -0.232 119.807 120.570 -0.885 0.000 2.614 114 I HA -0.058 4.120 4.170 0.013 0.000 0.258 114 I C 2.045 177.902 176.117 -0.432 0.000 1.189 114 I CA 1.354 62.155 61.300 -0.831 0.000 1.462 114 I CB -0.300 37.324 38.000 -0.627 0.000 1.092 114 I HN 0.080 nan 8.210 nan 0.000 0.442 115 R N 1.004 121.328 120.500 -0.295 0.000 2.307 115 R HA 0.296 4.644 4.340 0.013 0.000 0.200 115 R C 0.236 176.488 176.300 -0.080 0.000 0.893 115 R CA 0.660 56.679 56.100 -0.136 0.000 1.042 115 R CB 0.121 30.368 30.300 -0.088 0.000 1.059 115 R HN 0.560 nan 8.270 nan 0.000 0.530 116 N N 0.715 119.362 118.700 -0.088 0.000 2.519 116 N HA 0.077 4.824 4.740 0.013 0.000 0.286 116 N C -0.163 175.375 175.510 0.046 0.000 1.079 116 N CA -0.555 52.491 53.050 -0.007 0.000 0.878 116 N CB 1.070 39.556 38.487 -0.001 0.000 1.375 116 N HN -0.048 nan 8.380 nan 0.000 0.514 117 N N 0.354 119.113 118.700 0.098 0.000 2.144 117 N HA -0.219 4.529 4.740 0.013 0.000 0.195 117 N C 1.688 177.334 175.510 0.226 0.000 1.006 117 N CA 3.227 56.397 53.050 0.199 0.000 0.880 117 N CB 0.239 38.841 38.487 0.192 0.000 1.018 117 N HN 0.776 nan 8.380 nan 0.000 0.443 118 T N -4.055 110.590 114.554 0.152 0.000 3.132 118 T HA 0.177 4.534 4.350 0.013 0.000 0.274 118 T C 0.154 174.915 174.700 0.100 0.000 1.011 118 T CA -0.583 61.594 62.100 0.128 0.000 0.899 118 T CB -0.028 68.892 68.868 0.086 0.000 1.089 118 T HN 0.078 nan 8.240 nan 0.000 0.543 119 K N 2.029 122.502 120.400 0.122 0.000 2.285 119 K HA 0.260 4.588 4.320 0.013 0.000 0.286 119 K C -0.491 176.218 176.600 0.181 0.000 1.072 119 K CA -0.143 56.212 56.287 0.113 0.000 0.913 119 K CB -0.126 32.415 32.500 0.068 0.000 1.067 119 K HN 0.262 nan 8.250 nan 0.000 0.479 120 N N 2.037 120.837 118.700 0.168 0.000 2.780 120 N HA -0.224 4.523 4.740 0.013 0.000 0.248 120 N C -1.044 174.553 175.510 0.146 0.000 1.102 120 N CA 0.931 54.140 53.050 0.265 0.000 0.697 120 N CB -1.124 37.549 38.487 0.311 0.000 1.028 120 N HN 0.619 nan 8.380 nan 0.000 0.554 121 I N -1.541 118.918 120.570 -0.185 0.000 2.769 121 I HA 0.335 4.513 4.170 0.013 0.000 0.298 121 I C 1.074 176.971 176.117 -0.366 0.000 1.128 121 I CA -0.984 60.211 61.300 -0.176 0.000 1.031 121 I CB 1.574 39.577 38.000 0.004 0.000 1.235 121 I HN -0.179 nan 8.210 nan 0.000 0.423 122 V N 5.765 125.559 119.914 -0.200 0.000 2.295 122 V HA -0.169 3.959 4.120 0.013 0.000 0.246 122 V C 0.044 175.965 176.094 -0.288 0.000 1.049 122 V CA 1.665 63.852 62.300 -0.190 0.000 1.024 122 V CB -0.670 31.163 31.823 0.016 0.000 0.648 122 V HN 0.610 nan 8.190 nan 0.000 0.447 123 Y N -1.814 118.547 120.300 0.101 0.000 2.570 123 Y HA 0.492 5.049 4.550 0.012 0.000 0.345 123 Y C -2.410 173.608 175.900 0.198 0.000 1.014 123 Y CA -2.994 55.137 58.100 0.051 0.000 1.063 123 Y CB 1.201 39.549 38.460 -0.186 0.000 1.272 123 Y HN -0.050 nan 8.280 nan 0.000 0.477 124 P HA -0.076 nan 4.420 nan 0.000 0.262 124 P C 0.515 178.066 177.300 0.418 0.000 1.182 124 P CA 0.466 63.731 63.100 0.274 0.000 0.761 124 P CB 0.303 32.107 31.700 0.174 0.000 0.795 125 F N 4.350 124.482 119.950 0.304 0.000 2.115 125 F HA -0.279 4.254 4.527 0.011 0.000 0.300 125 F C 1.610 177.641 175.800 0.384 0.000 1.092 125 F CA 2.360 60.583 58.000 0.370 0.000 1.245 125 F CB -0.399 38.776 39.000 0.292 0.000 0.995 125 F HN 0.345 nan 8.300 nan 0.000 0.481 126 D N -0.521 120.037 120.400 0.263 0.000 2.371 126 D HA -0.137 4.511 4.640 0.013 0.000 0.234 126 D C 1.271 177.590 176.300 0.031 0.000 1.049 126 D CA 0.572 54.636 54.000 0.106 0.000 0.907 126 D CB -0.973 39.910 40.800 0.138 0.000 0.891 126 D HN 0.503 nan 8.370 nan 0.000 0.531 127 Q N -1.001 118.804 119.800 0.010 0.000 2.319 127 Q HA 0.111 4.458 4.340 0.013 0.000 0.202 127 Q C -0.560 175.235 176.000 -0.341 0.000 0.896 127 Q CA -0.026 55.665 55.803 -0.186 0.000 0.942 127 Q CB 0.366 28.929 28.738 -0.292 0.000 1.083 127 Q HN 0.365 nan 8.270 nan 0.000 0.510 128 Y N -0.164 120.021 120.300 -0.192 0.000 2.352 128 Y HA 0.152 4.711 4.550 0.015 0.000 0.339 128 Y C 0.863 176.594 175.900 -0.280 0.000 0.992 128 Y CA -0.958 56.965 58.100 -0.296 0.000 1.100 128 Y CB 0.950 39.153 38.460 -0.428 0.000 1.192 128 Y HN -0.029 nan 8.280 nan 0.000 0.458 129 I N -0.169 120.336 120.570 -0.108 0.000 3.462 129 I HA 0.453 4.631 4.170 0.013 0.000 0.290 129 I C 0.764 176.832 176.117 -0.081 0.000 1.236 129 I CA -0.143 61.116 61.300 -0.067 0.000 1.418 129 I CB -0.302 37.681 38.000 -0.029 0.000 1.102 129 I HN 0.369 nan 8.210 nan 0.000 0.441 130 A N 0.237 122.907 122.820 -0.251 0.000 2.414 130 A HA 0.744 5.071 4.320 0.013 0.000 0.306 130 A C -1.188 176.018 177.584 -0.630 0.000 1.054 130 A CA -0.419 51.445 52.037 -0.288 0.000 0.724 130 A CB 0.855 19.655 19.000 -0.334 0.000 1.267 130 A HN 0.286 nan 8.150 nan 0.000 0.418 131 H N 1.720 120.796 119.070 0.010 0.000 2.866 131 H HA 0.251 4.814 4.556 0.011 0.000 0.287 131 H C -1.441 174.057 175.328 0.284 0.000 1.106 131 H CA -0.279 55.825 56.048 0.093 0.000 1.396 131 H CB 0.551 30.443 29.762 0.217 0.000 1.469 131 H HN 0.672 nan 8.280 nan 0.000 0.500 132 W N 2.942 124.323 121.300 0.135 0.000 2.449 132 W HA 0.370 5.035 4.660 0.009 0.000 0.331 132 W C 0.017 176.596 176.519 0.100 0.000 1.119 132 W CA -0.932 56.465 57.345 0.087 0.000 1.240 132 W CB 0.914 30.391 29.460 0.027 0.000 1.251 132 W HN 0.308 nan 8.180 nan 0.000 0.576 133 I N 4.169 124.923 120.570 0.307 0.000 2.382 133 I HA 0.254 4.431 4.170 0.013 0.000 0.285 133 I C -0.195 175.930 176.117 0.014 0.000 1.007 133 I CA -1.459 59.933 61.300 0.154 0.000 1.142 133 I CB 0.796 38.869 38.000 0.121 0.000 1.289 133 I HN 0.222 nan 8.210 nan 0.000 0.453 134 I N 5.877 126.413 120.570 -0.056 0.000 2.281 134 I HA 0.254 4.431 4.170 0.013 0.000 0.293 134 I C 0.943 176.720 176.117 -0.566 0.000 1.085 134 I CA -0.041 61.103 61.300 -0.260 0.000 1.257 134 I CB 0.857 38.812 38.000 -0.075 0.000 1.430 134 I HN 0.626 nan 8.210 nan 0.000 0.489 135 G N 5.790 113.809 108.800 -1.301 0.000 2.332 135 G HA2 0.459 4.426 3.960 0.013 0.000 0.310 135 G HA3 0.459 4.426 3.960 0.013 0.000 0.310 135 G C -1.239 172.993 174.900 -1.114 0.000 1.123 135 G CA -0.187 43.969 45.100 -1.573 0.000 0.873 135 G HN 0.382 nan 8.290 nan 0.000 0.460 136 Y N 1.041 121.139 120.300 -0.337 0.000 2.393 136 Y HA 0.500 5.058 4.550 0.014 0.000 0.341 136 Y C 0.061 175.968 175.900 0.011 0.000 0.988 136 Y CA -0.663 57.284 58.100 -0.255 0.000 1.078 136 Y CB 2.728 40.912 38.460 -0.460 0.000 1.203 136 Y HN 0.354 nan 8.280 nan 0.000 0.453 137 V N 4.473 124.440 119.914 0.090 0.000 2.531 137 V HA 0.443 4.570 4.120 0.013 0.000 0.301 137 V C -1.151 174.986 176.094 0.072 0.000 1.034 137 V CA -1.120 61.223 62.300 0.073 0.000 0.865 137 V CB 1.063 32.891 31.823 0.009 0.000 0.995 137 V HN 0.654 nan 8.190 nan 0.000 0.424 138 Y N 0.941 121.293 120.300 0.087 0.000 2.545 138 Y HA 0.808 5.360 4.550 0.003 0.000 0.348 138 Y C -0.183 175.815 175.900 0.163 0.000 1.002 138 Y CA -1.070 57.094 58.100 0.106 0.000 1.039 138 Y CB 1.616 40.187 38.460 0.185 0.000 1.271 138 Y HN 0.432 nan 8.280 nan 0.000 0.467 139 T N 3.211 117.894 114.554 0.214 0.000 2.743 139 T HA 0.590 4.947 4.350 0.013 0.000 0.293 139 T C 0.516 175.402 174.700 0.309 0.000 0.945 139 T CA -0.332 61.862 62.100 0.157 0.000 1.030 139 T CB 0.256 69.202 68.868 0.130 0.000 0.912 139 T HN 1.014 nan 8.240 nan 0.000 0.483 140 R N 2.172 122.814 120.500 0.236 0.000 2.623 140 R HA 0.492 4.839 4.340 0.013 0.000 0.271 140 R C -0.266 176.135 176.300 0.168 0.000 1.043 140 R CA -0.209 56.045 56.100 0.257 0.000 1.083 140 R CB -0.170 30.169 30.300 0.066 0.000 0.974 140 R HN 0.594 nan 8.270 nan 0.000 0.436 141 V N 1.543 121.536 119.914 0.131 0.000 2.588 141 V HA 0.664 4.791 4.120 0.013 0.000 0.304 141 V C 0.500 176.609 176.094 0.025 0.000 1.042 141 V CA -0.875 61.462 62.300 0.061 0.000 0.877 141 V CB 1.778 33.619 31.823 0.029 0.000 0.996 141 V HN 1.291 nan 8.190 nan 0.000 0.425 142 A N 3.629 126.457 122.820 0.015 0.000 2.511 142 A HA 0.450 4.778 4.320 0.013 0.000 0.242 142 A C 0.768 178.347 177.584 -0.009 0.000 1.069 142 A CA 0.354 52.393 52.037 0.003 0.000 0.763 142 A CB -0.060 18.943 19.000 0.006 0.000 1.001 142 A HN 0.832 nan 8.150 nan 0.000 0.498 146 S N 0.333 116.066 115.700 0.055 0.000 2.407 146 S HA -0.189 4.289 4.470 0.013 0.000 0.235 146 S C 2.085 176.803 174.600 0.197 0.000 1.036 146 S CA 2.008 60.283 58.200 0.124 0.000 1.013 146 S CB -0.082 63.224 63.200 0.177 0.000 0.820 146 S HN 0.836 nan 8.310 nan 0.000 0.476 147 S N 1.512 117.278 115.700 0.110 0.000 2.419 147 S HA 0.010 4.487 4.470 0.013 0.000 0.235 147 S C 1.529 176.188 174.600 0.098 0.000 1.019 147 S CA 0.841 59.092 58.200 0.085 0.000 0.982 147 S CB -0.356 62.858 63.200 0.023 0.000 0.789 147 S HN 0.460 nan 8.310 nan 0.000 0.490 148 L N 0.383 121.649 121.223 0.072 0.000 2.554 148 L HA 0.094 4.441 4.340 0.013 0.000 0.226 148 L C 1.115 178.007 176.870 0.037 0.000 1.137 148 L CA 0.300 55.169 54.840 0.049 0.000 0.863 148 L CB -0.130 41.943 42.059 0.023 0.000 0.985 148 L HN 0.029 nan 8.230 nan 0.000 0.451 149 K N -0.431 119.987 120.400 0.031 0.000 2.313 149 K HA 0.494 4.822 4.320 0.013 0.000 0.235 149 K C 0.028 176.600 176.600 -0.046 0.000 1.035 149 K CA -0.438 55.813 56.287 -0.059 0.000 0.868 149 K CB 1.764 34.164 32.500 -0.167 0.000 1.232 149 K HN 0.188 nan 8.250 nan 0.000 0.459 150 T N -0.666 113.787 114.554 -0.168 0.000 2.847 150 T HA 0.613 4.971 4.350 0.013 0.000 0.279 150 T C -0.545 174.036 174.700 -0.198 0.000 0.984 150 T CA -0.230 61.766 62.100 -0.174 0.000 0.988 150 T CB 0.309 68.945 68.868 -0.386 0.000 1.040 150 T HN 0.507 nan 8.240 nan 0.000 0.528 151 Y N -0.740 119.450 120.300 -0.183 0.000 2.605 151 Y HA 0.514 5.072 4.550 0.013 0.000 0.343 151 Y C 0.200 176.039 175.900 -0.102 0.000 1.036 151 Y CA -1.396 56.637 58.100 -0.112 0.000 1.065 151 Y CB 1.782 40.195 38.460 -0.079 0.000 1.288 151 Y HN 0.726 nan 8.280 nan 0.000 0.481 152 N N 0.005 118.754 118.700 0.083 0.000 2.485 152 N HA 0.566 5.314 4.740 0.013 0.000 0.280 152 N C -0.546 175.002 175.510 0.063 0.000 1.205 152 N CA -0.749 52.323 53.050 0.037 0.000 0.959 152 N CB 1.095 39.587 38.487 0.008 0.000 1.206 152 N HN 0.406 nan 8.380 nan 0.000 0.545 157 N N 0.635 119.319 118.700 -0.028 0.000 2.242 157 N HA -0.247 4.500 4.740 0.013 0.000 0.191 157 N C 1.017 176.504 175.510 -0.039 0.000 1.005 157 N CA 2.109 55.141 53.050 -0.029 0.000 0.877 157 N CB -0.193 38.290 38.487 -0.007 0.000 0.983 157 N HN 0.488 nan 8.380 nan 0.000 0.439 158 E N -0.118 120.066 120.200 -0.026 0.000 2.230 158 E HA 0.245 4.603 4.350 0.013 0.000 0.192 158 E C 0.184 176.733 176.600 -0.085 0.000 0.987 158 E CA -0.033 56.378 56.400 0.019 0.000 0.841 158 E CB 0.008 29.809 29.700 0.168 0.000 0.783 158 E HN 0.475 nan 8.360 nan 0.000 0.481 159 I N 3.767 124.128 120.570 -0.348 0.000 2.598 159 I HA 0.039 4.216 4.170 0.013 0.000 0.284 159 I C -1.852 174.081 176.117 -0.306 0.000 1.140 159 I CA -1.490 59.442 61.300 -0.613 0.000 1.420 159 I CB 0.283 37.852 38.000 -0.718 0.000 1.387 159 I HN -0.024 nan 8.210 nan 0.000 0.553 160 P HA 0.162 nan 4.420 nan 0.000 0.271 160 P C -0.532 176.635 177.300 -0.223 0.000 1.216 160 P CA -0.292 62.708 63.100 -0.166 0.000 0.771 160 P CB 0.565 32.206 31.700 -0.098 0.000 0.864 161 K N 4.466 124.700 120.400 -0.278 0.000 2.201 161 K HA 0.324 4.652 4.320 0.013 0.000 0.278 161 K C -1.666 174.651 176.600 -0.471 0.000 1.027 161 K CA -1.620 54.392 56.287 -0.459 0.000 0.909 161 K CB -0.509 31.590 32.500 -0.669 0.000 1.062 161 K HN 0.463 nan 8.250 nan 0.000 0.465 162 P HA 0.067 nan 4.420 nan 0.000 0.258 162 P C -1.134 176.100 177.300 -0.111 0.000 1.403 162 P CA 0.346 63.315 63.100 -0.218 0.000 0.826 162 P CB -0.899 30.723 31.700 -0.130 0.000 1.414 163 Y N -3.975 116.316 120.300 -0.015 0.000 2.624 163 Y HA 0.483 5.039 4.550 0.011 0.000 0.334 163 Y C 0.755 176.697 175.900 0.070 0.000 1.155 163 Y CA -1.349 56.799 58.100 0.079 0.000 1.046 163 Y CB 0.425 38.938 38.460 0.089 0.000 1.316 163 Y HN -0.457 nan 8.280 nan 0.000 0.457 164 K N 1.384 121.948 120.400 0.274 0.000 2.168 164 K HA 0.436 4.763 4.320 0.013 0.000 0.201 164 K C 0.075 176.800 176.600 0.210 0.000 1.049 164 K CA 0.780 57.166 56.287 0.164 0.000 0.974 164 K CB 0.424 32.994 32.500 0.118 0.000 0.792 164 K HN 0.951 nan 8.250 nan 0.000 0.463 165 G N 1.281 110.233 108.800 0.252 0.000 2.029 165 G HA2 0.286 4.253 3.960 0.013 0.000 0.293 165 G HA3 0.286 4.253 3.960 0.013 0.000 0.293 165 G C -1.037 173.898 174.900 0.059 0.000 1.362 165 G CA -0.666 44.521 45.100 0.146 0.000 1.226 165 G HN -0.094 nan 8.290 nan 0.000 0.599 166 V N 2.215 122.116 119.914 -0.021 0.000 2.637 166 V HA 0.343 4.471 4.120 0.013 0.000 0.296 166 V C 0.416 176.388 176.094 -0.202 0.000 1.046 166 V CA 0.063 62.263 62.300 -0.165 0.000 1.066 166 V CB 1.160 32.745 31.823 -0.396 0.000 0.968 166 V HN 0.589 nan 8.190 nan 0.000 0.483 167 K N 3.142 123.397 120.400 -0.242 0.000 2.324 167 K HA 0.771 5.098 4.320 0.013 0.000 0.253 167 K C -1.401 175.023 176.600 -0.292 0.000 0.932 167 K CA -0.668 55.399 56.287 -0.366 0.000 0.799 167 K CB 2.603 34.677 32.500 -0.710 0.000 1.154 167 K HN 0.435 nan 8.250 nan 0.000 0.425 168 V N 4.783 124.574 119.914 -0.207 0.000 2.789 168 V HA 0.699 4.827 4.120 0.013 0.000 0.311 168 V C -1.717 174.429 176.094 0.086 0.000 1.073 168 V CA -0.635 61.469 62.300 -0.327 0.000 0.921 168 V CB 1.298 32.765 31.823 -0.594 0.000 1.009 168 V HN 0.703 nan 8.190 nan 0.000 0.426 169 F N 5.325 125.225 119.950 -0.084 0.000 2.629 169 F HA 0.916 5.453 4.527 0.017 0.000 0.316 169 F C -1.666 174.037 175.800 -0.161 0.000 1.081 169 F CA -1.649 56.316 58.000 -0.058 0.000 0.954 169 F CB 1.770 40.738 39.000 -0.054 0.000 1.337 169 F HN 0.496 nan 8.300 nan 0.000 0.474 170 L N 2.565 123.927 121.223 0.233 0.000 2.409 170 L HA 0.761 5.108 4.340 0.013 0.000 0.272 170 L C -1.261 175.626 176.870 0.028 0.000 0.980 170 L CA -0.161 54.708 54.840 0.049 0.000 0.826 170 L CB 1.754 43.734 42.059 -0.132 0.000 1.268 170 L HN 0.935 nan 8.230 nan 0.000 0.407 171 Q N 2.214 122.043 119.800 0.048 0.000 2.527 171 Q HA 0.377 4.725 4.340 0.013 0.000 0.280 171 Q C -1.887 174.099 176.000 -0.024 0.000 0.977 171 Q CA -0.520 55.234 55.803 -0.083 0.000 0.837 171 Q CB 1.933 30.611 28.738 -0.100 0.000 1.454 171 Q HN 0.684 nan 8.270 nan 0.000 0.387 172 D N 2.292 122.631 120.400 -0.102 0.000 2.424 172 D HA 0.006 4.654 4.640 0.013 0.000 0.244 172 D C 0.461 176.728 176.300 -0.055 0.000 1.134 172 D CA 0.110 54.141 54.000 0.052 0.000 0.881 172 D CB 1.166 41.938 40.800 -0.047 0.000 1.191 172 D HN 0.559 nan 8.370 nan 0.000 0.445 173 K N 3.242 123.695 120.400 0.088 0.000 2.032 173 K HA -0.138 4.190 4.320 0.013 0.000 0.209 173 K C 2.174 178.589 176.600 -0.308 0.000 1.048 173 K CA 1.090 57.362 56.287 -0.025 0.000 0.927 173 K CB -0.120 32.428 32.500 0.078 0.000 0.712 173 K HN 0.709 nan 8.250 nan 0.000 0.441 174 W N 0.845 121.814 121.300 -0.550 0.000 2.374 174 W HA -0.137 4.529 4.660 0.011 0.000 0.288 174 W C 1.213 177.542 176.519 -0.316 0.000 1.218 174 W CA 0.563 57.353 57.345 -0.925 0.000 1.245 174 W CB -0.772 28.323 29.460 -0.607 0.000 1.126 174 W HN -0.132 nan 8.180 nan 0.000 0.545 175 V N 3.269 122.610 119.914 -0.955 0.000 2.427 175 V HA -0.280 3.848 4.120 0.013 0.000 0.248 175 V C 2.372 178.213 176.094 -0.421 0.000 1.051 175 V CA 2.282 64.008 62.300 -0.956 0.000 1.048 175 V CB -0.726 30.507 31.823 -0.983 0.000 0.666 175 V HN 0.350 nan 8.190 nan 0.000 0.456 176 I N -1.259 119.144 120.570 -0.279 0.000 3.875 176 I HA 0.499 4.677 4.170 0.013 0.000 0.329 176 I C 0.977 177.089 176.117 -0.008 0.000 1.295 176 I CA -0.268 60.929 61.300 -0.173 0.000 1.129 176 I CB -0.315 37.657 38.000 -0.048 0.000 1.008 176 I HN 0.071 nan 8.210 nan 0.000 0.413 177 A N 1.783 124.638 122.820 0.058 0.000 2.477 177 A HA 0.601 4.928 4.320 0.013 0.000 0.246 177 A C 0.693 178.493 177.584 0.359 0.000 1.078 177 A CA 0.394 52.599 52.037 0.281 0.000 0.770 177 A CB -0.061 19.181 19.000 0.404 0.000 1.011 177 A HN 0.516 nan 8.150 nan 0.000 0.494 178 G N 0.051 109.058 108.800 0.345 0.000 2.671 178 G HA2 0.481 4.448 3.960 0.013 0.000 0.275 178 G HA3 0.481 4.448 3.960 0.013 0.000 0.275 178 G C 0.007 175.078 174.900 0.285 0.000 1.368 178 G CA 0.291 45.506 45.100 0.191 0.000 1.044 178 G HN 0.716 nan 8.290 nan 0.000 0.543 179 D N -1.589 118.836 120.400 0.041 0.000 2.433 179 D HA 0.110 4.758 4.640 0.013 0.000 0.211 179 D C 0.496 176.891 176.300 0.157 0.000 1.114 179 D CA -0.027 53.881 54.000 -0.154 0.000 0.837 179 D CB 0.127 40.646 40.800 -0.468 0.000 0.984 179 D HN 0.185 nan 8.370 nan 0.000 0.505 180 L N 0.786 122.204 121.223 0.325 0.000 2.346 180 L HA 0.694 5.042 4.340 0.013 0.000 0.274 180 L C 0.349 177.478 176.870 0.433 0.000 1.007 180 L CA -1.586 53.460 54.840 0.344 0.000 0.818 180 L CB 1.894 44.083 42.059 0.217 0.000 1.284 180 L HN -0.117 nan 8.230 nan 0.000 0.424 181 A N 1.303 124.375 122.820 0.419 0.000 2.498 181 A HA 0.351 4.678 4.320 0.013 0.000 0.239 181 A C 1.186 178.881 177.584 0.185 0.000 1.068 181 A CA 0.482 52.709 52.037 0.317 0.000 0.766 181 A CB 0.357 19.636 19.000 0.465 0.000 1.003 181 A HN 0.993 nan 8.150 nan 0.000 0.497 182 G N 0.351 109.208 108.800 0.095 0.000 2.551 182 G HA2 0.323 4.290 3.960 0.013 0.000 0.216 182 G HA3 0.323 4.290 3.960 0.013 0.000 0.216 182 G C 0.568 175.516 174.900 0.079 0.000 1.137 182 G CA 1.079 46.223 45.100 0.074 0.000 0.798 182 G HN 1.560 nan 8.290 nan 0.000 0.536 183 S N -2.398 113.361 115.700 0.098 0.000 2.570 183 S HA 0.660 5.137 4.470 0.013 0.000 0.270 183 S C 0.607 175.276 174.600 0.115 0.000 1.149 183 S CA 0.002 58.251 58.200 0.082 0.000 0.837 183 S CB 1.467 64.693 63.200 0.044 0.000 1.124 183 S HN 0.284 nan 8.310 nan 0.000 0.465 184 G N 1.832 110.686 108.800 0.089 0.000 2.670 184 G HA2 0.023 3.990 3.960 0.013 0.000 0.219 184 G HA3 0.023 3.990 3.960 0.013 0.000 0.219 184 G C 1.114 176.048 174.900 0.057 0.000 1.342 184 G CA 0.589 45.746 45.100 0.096 0.000 0.902 184 G HN 0.834 nan 8.290 nan 0.000 0.553 185 N N 1.242 119.960 118.700 0.030 0.000 2.272 185 N HA -0.119 4.628 4.740 0.013 0.000 0.185 185 N C 1.633 177.130 175.510 -0.023 0.000 1.014 185 N CA 2.129 55.182 53.050 0.006 0.000 0.870 185 N CB -1.094 37.395 38.487 0.004 0.000 0.975 185 N HN 0.409 nan 8.380 nan 0.000 0.433 186 T N -3.896 110.642 114.554 -0.027 0.000 3.186 186 T HA 0.095 4.453 4.350 0.013 0.000 0.257 186 T C 0.272 174.887 174.700 -0.142 0.000 1.029 186 T CA 0.096 62.156 62.100 -0.067 0.000 0.916 186 T CB -1.335 67.510 68.868 -0.038 0.000 1.041 186 T HN 0.388 nan 8.240 nan 0.000 0.562 187 T N 0.747 115.209 114.554 -0.153 0.000 3.151 187 T HA -0.242 4.115 4.350 0.013 0.000 0.438 187 T C -0.210 174.203 174.700 -0.478 0.000 0.772 187 T CA 0.362 62.233 62.100 -0.382 0.000 2.200 187 T CB -2.417 66.005 68.868 -0.744 0.000 1.653 187 T HN 0.686 nan 8.240 nan 0.000 0.581 188 N N 0.588 119.221 118.700 -0.111 0.000 2.456 188 N HA 0.507 5.254 4.740 0.013 0.000 0.296 188 N C 0.450 175.927 175.510 -0.055 0.000 1.102 188 N CA -0.877 52.116 53.050 -0.095 0.000 0.924 188 N CB 1.139 39.598 38.487 -0.046 0.000 1.186 188 N HN 0.456 nan 8.380 nan 0.000 0.492 189 I N 0.829 121.226 120.570 -0.288 0.000 2.588 189 I HA 0.112 4.290 4.170 0.013 0.000 0.283 189 I C 1.216 177.106 176.117 -0.378 0.000 1.119 189 I CA -0.076 60.713 61.300 -0.851 0.000 1.419 189 I CB 0.792 38.200 38.000 -0.986 0.000 1.394 189 I HN 0.427 nan 8.210 nan 0.000 0.562 190 G N 3.796 112.425 108.800 -0.286 0.000 2.389 190 G HA2 0.485 4.453 3.960 0.013 0.000 0.317 190 G HA3 0.485 4.453 3.960 0.013 0.000 0.317 190 G C -0.215 174.762 174.900 0.127 0.000 1.137 190 G CA -0.430 44.688 45.100 0.029 0.000 0.870 190 G HN 0.675 nan 8.290 nan 0.000 0.496 191 S N 1.081 116.916 115.700 0.224 0.000 2.671 191 S HA 0.589 5.067 4.470 0.013 0.000 0.272 191 S C 0.808 175.555 174.600 0.245 0.000 1.174 191 S CA -0.702 57.675 58.200 0.296 0.000 1.004 191 S CB 0.563 64.088 63.200 0.540 0.000 1.077 191 S HN 0.995 nan 8.310 nan 0.000 0.553 192 I N -0.921 119.735 120.570 0.143 0.000 2.938 192 I HA 0.379 4.556 4.170 0.013 0.000 0.285 192 I C -0.091 176.139 176.117 0.189 0.000 1.182 192 I CA -0.407 60.908 61.300 0.026 0.000 1.388 192 I CB 0.127 37.987 38.000 -0.233 0.000 1.390 192 I HN 0.813 nan 8.210 nan 0.000 0.600 193 H N 4.185 123.277 119.070 0.035 0.000 2.673 193 H HA 0.812 5.375 4.556 0.012 0.000 0.293 193 H C -0.860 174.472 175.328 0.006 0.000 1.065 193 H CA 0.030 56.121 56.048 0.073 0.000 1.236 193 H CB 0.586 30.364 29.762 0.026 0.000 1.389 193 H HN 0.976 nan 8.280 nan 0.000 0.481 194 A N 4.112 126.880 122.820 -0.086 0.000 2.536 194 A HA 0.343 4.671 4.320 0.013 0.000 0.293 194 A C -1.171 176.422 177.584 0.015 0.000 1.119 194 A CA -0.889 51.053 52.037 -0.159 0.000 0.654 194 A CB 0.883 19.757 19.000 -0.210 0.000 1.291 194 A HN 0.733 nan 8.150 nan 0.000 0.439 195 H N -0.452 118.654 119.070 0.060 0.000 2.607 195 H HA 0.168 4.732 4.556 0.014 0.000 0.367 195 H C 0.862 176.391 175.328 0.335 0.000 1.181 195 H CA 0.948 57.090 56.048 0.157 0.000 1.402 195 H CB 0.561 30.370 29.762 0.079 0.000 1.474 195 H HN 0.782 nan 8.280 nan 0.000 0.596 196 Y N 2.606 123.124 120.300 0.363 0.000 2.069 196 Y HA -0.371 4.186 4.550 0.011 0.000 0.278 196 Y C 2.491 178.531 175.900 0.233 0.000 1.175 196 Y CA 3.079 61.377 58.100 0.329 0.000 1.134 196 Y CB -0.551 38.035 38.460 0.210 0.000 0.965 196 Y HN 0.729 nan 8.280 nan 0.000 0.498 197 K N 0.300 120.705 120.400 0.009 0.000 2.160 197 K HA -0.218 4.109 4.320 0.013 0.000 0.206 197 K C 1.724 178.205 176.600 -0.198 0.000 1.047 197 K CA 2.067 58.257 56.287 -0.161 0.000 0.930 197 K CB -1.238 31.245 32.500 -0.030 0.000 0.720 197 K HN 0.641 nan 8.250 nan 0.000 0.450 198 D N -0.751 119.580 120.400 -0.115 0.000 2.144 198 D HA -0.046 4.601 4.640 0.013 0.000 0.199 198 D C 1.770 177.805 176.300 -0.441 0.000 0.984 198 D CA 1.096 54.947 54.000 -0.248 0.000 0.834 198 D CB -0.217 40.440 40.800 -0.239 0.000 0.955 198 D HN 0.523 nan 8.370 nan 0.000 0.465 199 F N 0.772 120.458 119.950 -0.440 0.000 2.128 199 F HA -0.124 4.413 4.527 0.017 0.000 0.295 199 F C 2.599 177.907 175.800 -0.821 0.000 1.100 199 F CA 0.413 57.963 58.000 -0.749 0.000 1.260 199 F CB -0.868 37.391 39.000 -1.234 0.000 1.009 199 F HN -0.202 nan 8.300 nan 0.000 0.476 200 V N 0.199 119.750 119.914 -0.606 0.000 2.282 200 V HA -0.307 3.821 4.120 0.013 0.000 0.249 200 V C 1.957 177.848 176.094 -0.338 0.000 1.057 200 V CA 2.168 64.187 62.300 -0.469 0.000 1.032 200 V CB -0.649 30.895 31.823 -0.465 0.000 0.645 200 V HN 0.359 nan 8.190 nan 0.000 0.447 201 E N -0.325 119.689 120.200 -0.310 0.000 2.427 201 E HA 0.132 4.489 4.350 0.013 0.000 0.196 201 E C 1.588 178.032 176.600 -0.260 0.000 1.028 201 E CA 0.552 56.805 56.400 -0.245 0.000 0.864 201 E CB -0.035 29.546 29.700 -0.198 0.000 0.813 201 E HN 0.694 nan 8.360 nan 0.000 0.514 202 G N 1.017 109.619 108.800 -0.329 0.000 2.160 202 G HA2 -0.360 3.608 3.960 0.013 0.000 0.244 202 G HA3 -0.360 3.608 3.960 0.013 0.000 0.244 202 G C 0.496 175.211 174.900 -0.308 0.000 1.022 202 G CA 0.482 45.375 45.100 -0.344 0.000 0.741 202 G HN 0.377 nan 8.290 nan 0.000 0.508 203 K N 0.195 120.413 120.400 -0.303 0.000 2.449 203 K HA 0.690 5.018 4.320 0.013 0.000 0.237 203 K C 1.296 177.738 176.600 -0.264 0.000 1.265 203 K CA 1.038 57.178 56.287 -0.245 0.000 1.193 203 K CB -0.079 32.294 32.500 -0.212 0.000 1.515 203 K HN 1.468 nan 8.250 nan 0.000 0.259 204 G N -0.019 108.635 108.800 -0.243 0.000 2.574 204 G HA2 0.477 4.444 3.960 0.013 0.000 0.248 204 G HA3 0.477 4.444 3.960 0.013 0.000 0.248 204 G C 0.849 175.660 174.900 -0.148 0.000 1.422 204 G CA 0.190 45.167 45.100 -0.206 0.000 1.051 204 G HN 0.895 nan 8.290 nan 0.000 0.560 205 I N -3.855 116.622 120.570 -0.155 0.000 4.323 205 I HA 0.500 4.678 4.170 0.013 0.000 0.328 205 I C -0.224 175.748 176.117 -0.240 0.000 1.310 205 I CA -0.435 60.714 61.300 -0.251 0.000 1.186 205 I CB 0.184 37.950 38.000 -0.390 0.000 1.130 205 I HN 0.075 nan 8.210 nan 0.000 0.411 206 F N 1.889 121.906 119.950 0.111 0.000 2.371 206 F HA 0.384 4.918 4.527 0.011 0.000 0.329 206 F C 1.286 177.267 175.800 0.302 0.000 1.107 206 F CA -0.221 57.905 58.000 0.209 0.000 1.137 206 F CB 0.561 39.770 39.000 0.348 0.000 1.214 206 F HN -0.147 nan 8.300 nan 0.000 0.536 207 D N -0.386 120.293 120.400 0.465 0.000 2.183 207 D HA 0.016 4.663 4.640 0.013 0.000 0.205 207 D C 0.416 176.914 176.300 0.330 0.000 0.962 207 D CA 1.018 55.222 54.000 0.341 0.000 0.849 207 D CB 0.234 41.168 40.800 0.223 0.000 0.978 207 D HN 0.420 nan 8.370 nan 0.000 0.488 208 S N -1.603 114.200 115.700 0.172 0.000 2.685 208 S HA 0.322 4.799 4.470 0.013 0.000 0.282 208 S C 0.578 174.740 174.600 -0.731 0.000 1.159 208 S CA -0.839 57.162 58.200 -0.331 0.000 0.833 208 S CB 2.024 65.128 63.200 -0.161 0.000 1.151 208 S HN -0.048 nan 8.310 nan 0.000 0.485 209 E N -0.088 119.327 120.200 -1.308 0.000 2.285 209 E HA -0.110 4.247 4.350 0.013 0.000 0.194 209 E C 0.432 176.896 176.600 -0.227 0.000 0.997 209 E CA 0.981 56.763 56.400 -1.031 0.000 0.845 209 E CB -0.073 28.883 29.700 -1.242 0.000 0.782 209 E HN 0.641 nan 8.360 nan 0.000 0.491 210 D N 0.429 120.716 120.400 -0.188 0.000 2.194 210 D HA -0.125 4.522 4.640 0.013 0.000 0.204 210 D C 1.599 177.898 176.300 -0.002 0.000 0.964 210 D CA 0.578 54.552 54.000 -0.043 0.000 0.846 210 D CB 0.031 40.820 40.800 -0.018 0.000 0.962 210 D HN 0.320 nan 8.370 nan 0.000 0.490 211 E N 0.005 120.217 120.200 0.020 0.000 2.107 211 E HA -0.149 4.209 4.350 0.013 0.000 0.191 211 E C 1.956 178.466 176.600 -0.150 0.000 0.982 211 E CA 0.297 56.766 56.400 0.114 0.000 0.809 211 E CB -0.049 29.823 29.700 0.288 0.000 0.756 211 E HN 0.137 nan 8.360 nan 0.000 0.459 212 F N 1.573 121.223 119.950 -0.500 0.000 2.046 212 F HA -0.220 4.313 4.527 0.010 0.000 0.297 212 F C 1.839 177.429 175.800 -0.350 0.000 1.123 212 F CA 1.571 58.978 58.000 -0.989 0.000 1.199 212 F CB -0.568 38.172 39.000 -0.433 0.000 0.972 212 F HN -0.025 nan 8.300 nan 0.000 0.474 213 L N 0.115 121.028 121.223 -0.517 0.000 2.083 213 L HA -0.212 4.136 4.340 0.013 0.000 0.209 213 L C 2.248 178.985 176.870 -0.221 0.000 1.083 213 L CA 1.846 56.415 54.840 -0.450 0.000 0.752 213 L CB -0.894 41.107 42.059 -0.096 0.000 0.899 213 L HN 0.225 nan 8.230 nan 0.000 0.433 214 D N -0.964 119.381 120.400 -0.093 0.000 2.117 214 D HA -0.247 4.400 4.640 0.013 0.000 0.198 214 D C 2.060 178.348 176.300 -0.020 0.000 0.982 214 D CA 0.985 55.015 54.000 0.051 0.000 0.828 214 D CB -0.036 40.901 40.800 0.229 0.000 0.967 214 D HN 0.270 nan 8.370 nan 0.000 0.464 215 Y N -0.592 119.448 120.300 -0.433 0.000 2.097 215 Y HA -0.175 4.381 4.550 0.011 0.000 0.282 215 Y C 1.751 177.344 175.900 -0.511 0.000 1.152 215 Y CA 1.861 59.507 58.100 -0.755 0.000 1.136 215 Y CB -0.533 37.409 38.460 -0.864 0.000 0.975 215 Y HN 0.082 nan 8.280 nan 0.000 0.498 216 W N 0.101 121.331 121.300 -0.116 0.000 2.467 216 W HA 0.011 4.684 4.660 0.021 0.000 0.275 216 W C 2.308 178.716 176.519 -0.184 0.000 1.239 216 W CA 0.774 57.991 57.345 -0.213 0.000 1.266 216 W CB -0.108 29.144 29.460 -0.348 0.000 1.112 216 W HN -0.151 nan 8.180 nan 0.000 0.576 217 R N 0.095 120.599 120.500 0.007 0.000 2.276 217 R HA -0.001 4.347 4.340 0.013 0.000 0.203 217 R C 0.925 177.249 176.300 0.039 0.000 1.017 217 R CA 0.720 56.834 56.100 0.023 0.000 1.010 217 R CB -0.195 30.105 30.300 0.000 0.000 0.900 217 R HN 0.199 nan 8.270 nan 0.000 0.469 218 N N -0.747 117.955 118.700 0.004 0.000 2.170 218 N HA -0.036 4.711 4.740 0.013 0.000 0.222 218 N C -1.009 174.344 175.510 -0.262 0.000 1.218 218 N CA -0.102 52.934 53.050 -0.023 0.000 0.889 218 N CB 0.756 39.324 38.487 0.134 0.000 1.083 218 N HN 0.092 nan 8.380 nan 0.000 0.520 219 Y N 3.047 123.058 120.300 -0.481 0.000 2.436 219 Y HA 0.044 4.602 4.550 0.013 0.000 0.336 219 Y C 0.596 176.198 175.900 -0.496 0.000 1.049 219 Y CA -0.072 57.561 58.100 -0.778 0.000 1.294 219 Y CB 0.386 38.309 38.460 -0.894 0.000 1.179 219 Y HN -0.088 nan 8.280 nan 0.000 0.520 220 E N 5.127 124.868 120.200 -0.766 0.000 2.392 220 E HA 0.049 4.407 4.350 0.013 0.000 0.259 220 E C 0.712 177.125 176.600 -0.311 0.000 1.108 220 E CA -0.079 56.056 56.400 -0.441 0.000 0.916 220 E CB 0.736 30.166 29.700 -0.451 0.000 0.989 220 E HN 0.804 nan 8.360 nan 0.000 0.432 221 R N -0.122 120.349 120.500 -0.048 0.000 2.235 221 R HA -0.019 4.329 4.340 0.013 0.000 0.213 221 R C 0.762 177.080 176.300 0.030 0.000 1.059 221 R CA 0.968 57.131 56.100 0.105 0.000 0.997 221 R CB 0.127 30.494 30.300 0.112 0.000 0.884 221 R HN 0.594 nan 8.270 nan 0.000 0.462 222 T N -5.987 108.516 114.554 -0.085 0.000 2.896 222 T HA 0.459 4.816 4.350 0.013 0.000 0.297 222 T C 1.028 175.647 174.700 -0.134 0.000 1.108 222 T CA -0.313 61.747 62.100 -0.067 0.000 1.004 222 T CB 1.723 70.568 68.868 -0.039 0.000 1.159 222 T HN -0.008 nan 8.240 nan 0.000 0.499 223 S N 0.268 115.916 115.700 -0.086 0.000 2.383 223 S HA -0.009 4.468 4.470 0.013 0.000 0.229 223 S C 2.343 176.879 174.600 -0.106 0.000 1.030 223 S CA 2.569 60.711 58.200 -0.096 0.000 1.002 223 S CB -1.459 61.716 63.200 -0.042 0.000 0.829 223 S HN 1.214 nan 8.310 nan 0.000 0.467 224 Q N 0.909 120.659 119.800 -0.083 0.000 1.985 224 Q HA -0.080 4.267 4.340 0.013 0.000 0.207 224 Q C 2.314 178.251 176.000 -0.104 0.000 0.996 224 Q CA 1.914 57.672 55.803 -0.075 0.000 0.851 224 Q CB -1.280 27.424 28.738 -0.057 0.000 0.921 224 Q HN 0.783 nan 8.270 nan 0.000 0.418 225 L N -0.339 120.805 121.223 -0.131 0.000 2.017 225 L HA -0.146 4.201 4.340 0.013 0.000 0.208 225 L C 2.943 179.666 176.870 -0.245 0.000 1.073 225 L CA 1.594 56.334 54.840 -0.167 0.000 0.745 225 L CB -0.482 41.473 42.059 -0.173 0.000 0.894 225 L HN 0.372 nan 8.230 nan 0.000 0.432 226 R N 0.436 120.741 120.500 -0.324 0.000 2.139 226 R HA -0.200 4.148 4.340 0.013 0.000 0.243 226 R C 2.435 178.562 176.300 -0.288 0.000 1.145 226 R CA 1.613 57.449 56.100 -0.440 0.000 0.976 226 R CB -1.140 28.852 30.300 -0.513 0.000 0.866 226 R HN 0.652 nan 8.270 nan 0.000 0.449 227 N N 0.962 119.553 118.700 -0.181 0.000 2.272 227 N HA -0.207 4.540 4.740 0.013 0.000 0.185 227 N C 1.539 177.000 175.510 -0.083 0.000 1.014 227 N CA 1.881 54.867 53.050 -0.105 0.000 0.870 227 N CB -1.010 37.434 38.487 -0.073 0.000 0.975 227 N HN 0.634 nan 8.380 nan 0.000 0.433 228 D N -1.227 119.111 120.400 -0.102 0.000 2.367 228 D HA 0.191 4.838 4.640 0.013 0.000 0.207 228 D C 1.696 177.962 176.300 -0.058 0.000 1.034 228 D CA 0.924 54.889 54.000 -0.058 0.000 0.861 228 D CB 0.038 40.808 40.800 -0.050 0.000 0.943 228 D HN 0.627 nan 8.370 nan 0.000 0.515 229 K N -1.692 118.604 120.400 -0.174 0.000 2.557 229 K HA 0.392 4.719 4.320 0.013 0.000 0.246 229 K C -0.869 175.588 176.600 -0.239 0.000 1.206 229 K CA 0.087 56.209 56.287 -0.275 0.000 0.820 229 K CB 1.059 33.228 32.500 -0.553 0.000 1.588 229 K HN 0.459 nan 8.250 nan 0.000 0.409 230 Y N -3.526 116.520 120.300 -0.423 0.000 2.521 230 Y HA 0.413 4.970 4.550 0.012 0.000 0.332 230 Y C -0.565 175.160 175.900 -0.292 0.000 1.121 230 Y CA -0.425 57.494 58.100 -0.302 0.000 1.037 230 Y CB 0.569 38.846 38.460 -0.304 0.000 1.330 230 Y HN 0.217 nan 8.280 nan 0.000 0.452 231 N N 1.133 119.854 118.700 0.036 0.000 2.166 231 N HA 0.336 5.084 4.740 0.013 0.000 0.213 231 N C -0.505 175.144 175.510 0.231 0.000 1.222 231 N CA 0.581 53.645 53.050 0.022 0.000 0.900 231 N CB 0.097 38.571 38.487 -0.022 0.000 1.055 231 N HN 0.855 nan 8.380 nan 0.000 0.515 232 N N -1.876 117.002 118.700 0.297 0.000 2.934 232 N HA 0.355 5.103 4.740 0.013 0.000 0.253 232 N C 0.094 175.786 175.510 0.304 0.000 1.466 232 N CA -0.688 52.520 53.050 0.263 0.000 0.858 232 N CB 0.375 38.937 38.487 0.125 0.000 1.459 232 N HN -0.121 nan 8.380 nan 0.000 0.532 233 I N 0.464 121.087 120.570 0.088 0.000 2.208 233 I HA -0.205 3.972 4.170 0.013 0.000 0.245 233 I C 1.623 177.835 176.117 0.159 0.000 1.097 233 I CA 1.764 63.094 61.300 0.049 0.000 1.363 233 I CB -0.655 37.203 38.000 -0.236 0.000 1.051 233 I HN 0.628 nan 8.210 nan 0.000 0.413 234 S N 0.316 116.072 115.700 0.092 0.000 2.359 234 S HA -0.269 4.208 4.470 0.013 0.000 0.222 234 S C 1.878 176.548 174.600 0.116 0.000 1.038 234 S CA 1.894 60.144 58.200 0.082 0.000 1.051 234 S CB -0.519 62.711 63.200 0.049 0.000 0.944 234 S HN 0.570 nan 8.310 nan 0.000 0.433 235 E N -0.344 119.941 120.200 0.141 0.000 2.118 235 E HA -0.205 4.152 4.350 0.013 0.000 0.195 235 E C 1.873 178.581 176.600 0.180 0.000 0.992 235 E CA 1.348 57.844 56.400 0.160 0.000 0.804 235 E CB -0.240 29.563 29.700 0.171 0.000 0.741 235 E HN 0.723 nan 8.360 nan 0.000 0.458 236 Y N 1.298 121.578 120.300 -0.033 0.000 2.263 236 Y HA -0.103 4.456 4.550 0.014 0.000 0.292 236 Y C 2.072 178.002 175.900 0.050 0.000 1.130 236 Y CA 1.315 59.220 58.100 -0.325 0.000 1.179 236 Y CB 0.093 38.132 38.460 -0.701 0.000 0.998 236 Y HN -0.193 nan 8.280 nan 0.000 0.532 237 R N 0.118 120.650 120.500 0.053 0.000 2.092 237 R HA -0.154 4.194 4.340 0.013 0.000 0.231 237 R C 2.095 178.407 176.300 0.020 0.000 1.119 237 R CA 1.318 57.415 56.100 -0.005 0.000 0.970 237 R CB -0.444 29.920 30.300 0.106 0.000 0.864 237 R HN 0.357 nan 8.270 nan 0.000 0.440 238 N N 0.398 119.138 118.700 0.067 0.000 2.084 238 N HA -0.224 4.524 4.740 0.013 0.000 0.190 238 N C 1.427 177.021 175.510 0.141 0.000 1.030 238 N CA 1.322 54.424 53.050 0.087 0.000 0.849 238 N CB -0.359 38.174 38.487 0.077 0.000 1.012 238 N HN 0.287 nan 8.380 nan 0.000 0.423 239 W N 0.727 121.980 121.300 -0.078 0.000 2.342 239 W HA -0.041 4.628 4.660 0.014 0.000 0.297 239 W C 1.803 178.227 176.519 -0.158 0.000 1.213 239 W CA 0.963 58.256 57.345 -0.087 0.000 1.251 239 W CB -0.156 29.263 29.460 -0.069 0.000 1.136 239 W HN 0.045 nan 8.180 nan 0.000 0.526 240 I N -0.339 120.121 120.570 -0.183 0.000 2.286 240 I HA -0.276 3.901 4.170 0.013 0.000 0.245 240 I C 2.150 178.141 176.117 -0.211 0.000 1.104 240 I CA 1.482 62.571 61.300 -0.351 0.000 1.397 240 I CB -1.683 36.099 38.000 -0.362 0.000 1.072 240 I HN 0.070 nan 8.210 nan 0.000 0.417 241 Y N 2.114 122.303 120.300 -0.184 0.000 2.224 241 Y HA -0.180 4.378 4.550 0.012 0.000 0.289 241 Y C 2.573 178.388 175.900 -0.140 0.000 1.146 241 Y CA 1.645 59.668 58.100 -0.128 0.000 1.182 241 Y CB -0.098 38.318 38.460 -0.073 0.000 0.983 241 Y HN 0.050 nan 8.280 nan 0.000 0.524 242 R N -0.475 120.013 120.500 -0.020 0.000 2.323 242 R HA 0.118 4.465 4.340 0.013 0.000 0.198 242 R C 1.009 177.177 176.300 -0.221 0.000 0.988 242 R CA 0.728 56.775 56.100 -0.089 0.000 1.041 242 R CB -0.110 30.169 30.300 -0.036 0.000 0.926 242 R HN 0.504 nan 8.270 nan 0.000 0.476 243 G N 1.612 110.218 108.800 -0.322 0.000 2.141 243 G HA2 -0.280 3.688 3.960 0.013 0.000 0.195 243 G HA3 -0.280 3.688 3.960 0.013 0.000 0.195 243 G C -0.196 174.416 174.900 -0.481 0.000 1.012 243 G CA -0.245 44.653 45.100 -0.338 0.000 0.696 243 G HN 0.346 nan 8.290 nan 0.000 0.508 244 R N -1.503 118.490 120.500 -0.844 0.000 3.246 244 R HA -0.194 4.154 4.340 0.013 0.000 0.260 244 R C 0.532 176.226 176.300 -1.010 0.000 1.034 244 R CA 1.753 56.904 56.100 -1.581 0.000 0.691 244 R CB -1.980 27.665 30.300 -1.092 0.000 1.186 244 R HN 1.154 nan 8.270 nan 0.000 0.416 245 K N 0.000 119.950 120.400 -0.750 0.000 2.780 245 K HA 0.000 4.328 4.320 0.013 0.000 0.191 245 K CA 0.000 56.224 56.287 -0.106 0.000 0.838 245 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543