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 1xxr_1_D DATA FIRST_RESID 8 DATA SEQUENCE TQTTGTSQTI EVGLWGGPGG NAWDDGSYTG IREINLSHGD AIGAFSVIYD DATA SEQUENCE LNGQPFTGPT HPGNEPSFKT VKITLDFPNE FLVSVSGYTG VLARLATGKD DATA SEQUENCE VIRSLTFKTN KKTYGPYGKE EGTPFSLPIE NGLIVGFKGR SGFVVDAIGF DATA SEQUENCE HLSL 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.695 174.700 -0.008 0.000 1.109 8 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 8 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 9 Q N 1.796 121.591 119.800 -0.009 0.000 2.288 9 Q HA 0.600 4.939 4.340 -0.002 0.000 0.254 9 Q C 0.961 176.955 176.000 -0.010 0.000 0.932 9 Q CA 0.227 56.024 55.803 -0.010 0.000 0.902 9 Q CB 0.834 29.566 28.738 -0.011 0.000 1.203 9 Q HN 0.832 nan 8.270 nan 0.000 0.415 10 T N -1.143 113.405 114.554 -0.010 0.000 3.087 10 T HA 0.272 4.621 4.350 -0.002 0.000 0.283 10 T C 0.233 174.927 174.700 -0.010 0.000 0.956 10 T CA 0.127 62.221 62.100 -0.010 0.000 0.894 10 T CB 0.380 69.243 68.868 -0.009 0.000 1.160 10 T HN 0.471 nan 8.240 nan 0.000 0.532 11 T N -0.464 114.083 114.554 -0.012 0.000 2.883 11 T HA 0.594 4.943 4.350 -0.002 0.000 0.301 11 T C 0.820 175.510 174.700 -0.016 0.000 1.158 11 T CA 0.106 62.198 62.100 -0.013 0.000 1.007 11 T CB 1.497 70.358 68.868 -0.013 0.000 1.186 11 T HN 0.080 nan 8.240 nan 0.000 0.499 12 G N 1.261 110.051 108.800 -0.017 0.000 2.985 12 G HA2 0.211 4.170 3.960 -0.002 0.000 0.209 12 G HA3 0.211 4.170 3.960 -0.002 0.000 0.209 12 G C 0.370 175.253 174.900 -0.027 0.000 1.165 12 G CA 0.117 45.205 45.100 -0.020 0.000 0.776 12 G HN 0.692 nan 8.290 nan 0.000 0.541 13 T N 1.629 116.166 114.554 -0.028 0.000 2.744 13 T HA 0.454 4.803 4.350 -0.002 0.000 0.291 13 T C 0.706 175.382 174.700 -0.039 0.000 0.957 13 T CA -0.381 61.696 62.100 -0.038 0.000 1.002 13 T CB 1.490 70.338 68.868 -0.034 0.000 0.919 13 T HN 0.295 nan 8.240 nan 0.000 0.468 14 S N 3.605 119.274 115.700 -0.052 0.000 2.606 14 S HA 0.390 4.859 4.470 -0.002 0.000 0.257 14 S C -0.179 174.394 174.600 -0.045 0.000 1.327 14 S CA -0.743 57.428 58.200 -0.049 0.000 0.984 14 S CB 0.484 63.647 63.200 -0.062 0.000 0.941 14 S HN 0.852 nan 8.310 nan 0.000 0.576 15 Q N -1.008 118.774 119.800 -0.030 0.000 2.553 15 Q HA 0.718 5.057 4.340 -0.002 0.000 0.293 15 Q C -1.400 174.605 176.000 0.009 0.000 1.038 15 Q CA -1.125 54.674 55.803 -0.007 0.000 0.777 15 Q CB 1.771 30.511 28.738 0.004 0.000 1.487 15 Q HN 0.822 nan 8.270 nan 0.000 0.426 16 T N -1.918 112.671 114.554 0.058 0.000 2.883 16 T HA 0.606 4.955 4.350 -0.002 0.000 0.296 16 T C -0.004 174.747 174.700 0.086 0.000 1.117 16 T CA -0.847 61.301 62.100 0.080 0.000 1.006 16 T CB 0.901 69.847 68.868 0.130 0.000 1.191 16 T HN 0.576 nan 8.240 nan 0.000 0.508 17 I N 1.328 121.937 120.570 0.064 0.000 2.692 17 I HA 0.207 4.376 4.170 -0.002 0.000 0.284 17 I C 0.434 176.563 176.117 0.021 0.000 1.159 17 I CA 0.202 61.524 61.300 0.036 0.000 1.423 17 I CB 0.471 38.494 38.000 0.039 0.000 1.380 17 I HN 0.663 nan 8.210 nan 0.000 0.580 18 E N 5.276 125.449 120.200 -0.044 0.000 2.241 18 E HA 0.450 4.799 4.350 -0.002 0.000 0.263 18 E C -1.232 175.295 176.600 -0.123 0.000 0.882 18 E CA -0.649 55.664 56.400 -0.146 0.000 0.769 18 E CB 2.395 31.947 29.700 -0.247 0.000 1.185 18 E HN 0.406 nan 8.360 nan 0.000 0.415 19 V N -0.052 119.815 119.914 -0.078 0.000 2.815 19 V HA 1.012 5.131 4.120 -0.002 0.000 0.314 19 V C 0.447 176.347 176.094 -0.323 0.000 1.064 19 V CA 0.172 62.410 62.300 -0.102 0.000 0.952 19 V CB 1.112 33.025 31.823 0.150 0.000 1.020 19 V HN 0.906 nan 8.190 nan 0.000 0.439 20 G N 1.841 110.179 108.800 -0.770 0.000 2.409 20 G HA2 0.126 4.085 3.960 -0.002 0.000 0.421 20 G HA3 0.126 4.085 3.960 -0.002 0.000 0.421 20 G C -1.360 173.097 174.900 -0.738 0.000 1.259 20 G CA -0.471 43.916 45.100 -1.189 0.000 1.011 20 G HN 1.068 nan 8.290 nan 0.000 0.497 21 L N -0.021 120.835 121.223 -0.612 0.000 2.421 21 L HA 0.692 5.031 4.340 -0.002 0.000 0.263 21 L C 0.305 176.765 176.870 -0.683 0.000 1.122 21 L CA -0.591 53.895 54.840 -0.590 0.000 0.804 21 L CB 0.788 42.604 42.059 -0.405 0.000 1.150 21 L HN 0.592 nan 8.230 nan 0.000 0.457 22 W N 1.576 122.600 121.300 -0.460 0.000 2.529 22 W HA 0.594 5.254 4.660 -0.001 0.000 0.321 22 W C 0.446 176.698 176.519 -0.445 0.000 1.047 22 W CA -0.005 57.013 57.345 -0.544 0.000 1.216 22 W CB 1.581 30.382 29.460 -1.098 0.000 1.357 22 W HN 0.692 nan 8.180 nan 0.000 0.489 23 G N 1.033 109.773 108.800 -0.100 0.000 2.318 23 G HA2 0.217 4.176 3.960 -0.002 0.000 0.367 23 G HA3 0.217 4.176 3.960 -0.002 0.000 0.367 23 G C -0.626 174.240 174.900 -0.058 0.000 1.260 23 G CA -0.502 44.563 45.100 -0.059 0.000 1.055 23 G HN 0.731 nan 8.290 nan 0.000 0.484 24 G N -0.831 107.947 108.800 -0.037 0.000 2.552 24 G HA2 0.747 4.706 3.960 -0.002 0.000 0.318 24 G HA3 0.747 4.706 3.960 -0.002 0.000 0.318 24 G C -1.110 173.756 174.900 -0.058 0.000 1.240 24 G CA -0.263 44.815 45.100 -0.038 0.000 1.002 24 G HN 0.660 nan 8.290 nan 0.000 0.493 25 P HA 0.142 nan 4.420 nan 0.000 0.255 25 P C 0.978 178.251 177.300 -0.044 0.000 1.248 25 P CA 0.118 63.184 63.100 -0.057 0.000 0.807 25 P CB 0.462 32.130 31.700 -0.053 0.000 1.150 26 G N -0.051 108.729 108.800 -0.033 0.000 2.621 26 G HA2 0.446 4.405 3.960 -0.002 0.000 0.271 26 G HA3 0.446 4.405 3.960 -0.002 0.000 0.271 26 G C 0.428 175.317 174.900 -0.018 0.000 1.236 26 G CA 0.307 45.389 45.100 -0.030 0.000 0.958 26 G HN 0.426 nan 8.290 nan 0.000 0.512 27 G N -0.356 108.431 108.800 -0.021 0.000 2.645 27 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.246 27 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.246 27 G C -0.330 174.592 174.900 0.037 0.000 1.322 27 G CA 0.011 45.120 45.100 0.015 0.000 0.898 27 G HN 0.952 nan 8.290 nan 0.000 0.573 28 N N 0.485 119.243 118.700 0.096 0.000 2.269 28 N HA 0.624 5.363 4.740 -0.002 0.000 0.304 28 N C 0.398 175.995 175.510 0.146 0.000 1.072 28 N CA 0.215 53.330 53.050 0.108 0.000 0.802 28 N CB 1.887 40.453 38.487 0.132 0.000 1.348 28 N HN 1.194 nan 8.380 nan 0.000 0.484 29 A N 2.107 124.970 122.820 0.072 0.000 2.462 29 A HA 0.444 4.763 4.320 -0.002 0.000 0.243 29 A C -0.361 177.320 177.584 0.163 0.000 1.076 29 A CA -0.232 51.809 52.037 0.007 0.000 0.773 29 A CB 0.188 19.167 19.000 -0.035 0.000 1.010 29 A HN 0.730 nan 8.150 nan 0.000 0.493 30 W N 0.778 122.089 121.300 0.019 0.000 3.167 30 W HA 0.669 5.329 4.660 -0.001 0.000 0.324 30 W C -1.981 174.587 176.519 0.081 0.000 1.230 30 W CA -0.845 56.538 57.345 0.064 0.000 1.184 30 W CB 1.499 30.982 29.460 0.038 0.000 1.414 30 W HN 0.579 nan 8.180 nan 0.000 0.551 31 D N 1.548 122.251 120.400 0.505 0.000 2.616 31 D HA 0.119 4.758 4.640 -0.002 0.000 0.238 31 D C 0.074 176.701 176.300 0.545 0.000 1.354 31 D CA -0.267 53.988 54.000 0.424 0.000 0.970 31 D CB 1.538 42.482 40.800 0.241 0.000 1.369 31 D HN 0.247 nan 8.370 nan 0.000 0.585 32 D N 2.207 123.038 120.400 0.718 0.000 2.264 32 D HA 0.167 4.806 4.640 -0.002 0.000 0.208 32 D C 1.373 177.878 176.300 0.343 0.000 0.966 32 D CA 1.488 55.874 54.000 0.644 0.000 0.864 32 D CB 0.067 41.388 40.800 0.869 0.000 0.933 32 D HN 0.772 nan 8.370 nan 0.000 0.499 33 G N 0.018 108.892 108.800 0.123 0.000 2.615 33 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.218 33 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.218 33 G C -0.263 174.238 174.900 -0.665 0.000 1.339 33 G CA -0.105 44.793 45.100 -0.336 0.000 0.884 33 G HN 0.542 nan 8.290 nan 0.000 0.559 34 S N -0.922 114.282 115.700 -0.826 0.000 2.568 34 S HA 0.939 5.408 4.470 -0.002 0.000 0.302 34 S C -0.625 173.404 174.600 -0.951 0.000 1.082 34 S CA -0.319 57.480 58.200 -0.669 0.000 1.009 34 S CB 2.415 65.352 63.200 -0.438 0.000 1.069 34 S HN 1.208 nan 8.310 nan 0.000 0.500 35 Y N -0.604 119.521 120.300 -0.292 0.000 3.175 35 Y HA 0.496 5.045 4.550 -0.002 0.000 0.294 35 Y C 1.731 177.584 175.900 -0.078 0.000 1.750 35 Y CA -1.058 56.908 58.100 -0.223 0.000 1.054 35 Y CB 0.230 38.526 38.460 -0.274 0.000 1.465 35 Y HN 0.604 nan 8.280 nan 0.000 0.535 36 T N -0.427 114.234 114.554 0.178 0.000 3.057 36 T HA 0.468 4.817 4.350 -0.002 0.000 0.254 36 T C 0.301 175.135 174.700 0.223 0.000 1.094 36 T CA 0.875 63.068 62.100 0.155 0.000 1.088 36 T CB 0.061 69.020 68.868 0.152 0.000 0.934 36 T HN 0.889 nan 8.240 nan 0.000 0.497 37 G N 0.356 109.293 108.800 0.229 0.000 2.321 37 G HA2 0.499 4.458 3.960 -0.002 0.000 0.296 37 G HA3 0.499 4.458 3.960 -0.002 0.000 0.296 37 G C -2.168 172.839 174.900 0.178 0.000 1.287 37 G CA -1.002 44.259 45.100 0.267 0.000 0.846 37 G HN 0.195 nan 8.290 nan 0.000 0.508 38 I N 0.435 121.095 120.570 0.151 0.000 2.436 38 I HA 0.462 4.631 4.170 -0.002 0.000 0.289 38 I C 1.000 177.055 176.117 -0.103 0.000 1.010 38 I CA -0.719 60.611 61.300 0.049 0.000 1.098 38 I CB 2.415 40.528 38.000 0.188 0.000 1.266 38 I HN 0.582 nan 8.210 nan 0.000 0.434 39 R N 2.750 123.099 120.500 -0.253 0.000 2.167 39 R HA 0.249 4.589 4.340 -0.002 0.000 0.201 39 R C 0.194 176.397 176.300 -0.161 0.000 1.024 39 R CA 0.361 56.332 56.100 -0.214 0.000 1.053 39 R CB 0.738 30.868 30.300 -0.283 0.000 0.987 39 R HN 0.624 nan 8.270 nan 0.000 0.493 40 E N 0.316 120.367 120.200 -0.248 0.000 2.375 40 E HA 0.334 4.683 4.350 -0.002 0.000 0.280 40 E C -1.587 174.770 176.600 -0.404 0.000 0.972 40 E CA -0.493 55.736 56.400 -0.286 0.000 0.782 40 E CB 1.796 31.350 29.700 -0.243 0.000 1.229 40 E HN -0.044 nan 8.360 nan 0.000 0.439 41 I N 3.198 123.491 120.570 -0.461 0.000 2.466 41 I HA 0.387 4.556 4.170 -0.002 0.000 0.289 41 I C -0.744 175.049 176.117 -0.541 0.000 1.026 41 I CA -0.918 60.011 61.300 -0.619 0.000 1.078 41 I CB 1.798 39.340 38.000 -0.763 0.000 1.249 41 I HN 0.345 nan 8.210 nan 0.000 0.429 42 N N 7.525 125.893 118.700 -0.554 0.000 2.372 42 N HA 0.695 5.434 4.740 -0.002 0.000 0.285 42 N C -1.163 174.129 175.510 -0.364 0.000 1.008 42 N CA -0.448 52.368 53.050 -0.391 0.000 0.880 42 N CB 2.631 40.932 38.487 -0.309 0.000 1.239 42 N HN 0.389 nan 8.380 nan 0.000 0.484 43 L N -0.800 120.285 121.223 -0.229 0.000 2.502 43 L HA 0.820 5.159 4.340 -0.002 0.000 0.253 43 L C -0.222 176.663 176.870 0.025 0.000 1.070 43 L CA -0.943 53.863 54.840 -0.056 0.000 0.871 43 L CB 1.451 43.538 42.059 0.045 0.000 1.487 43 L HN 0.425 nan 8.230 nan 0.000 0.408 44 S N -0.866 114.937 115.700 0.172 0.000 2.548 44 S HA 0.917 5.387 4.470 -0.002 0.000 0.286 44 S C -1.179 173.633 174.600 0.352 0.000 1.098 44 S CA -0.419 57.939 58.200 0.264 0.000 0.930 44 S CB 1.420 64.798 63.200 0.297 0.000 1.070 44 S HN 1.397 nan 8.310 nan 0.000 0.480 45 H N -0.190 118.867 119.070 -0.022 0.000 3.016 45 H HA 0.798 5.353 4.556 -0.002 0.000 0.362 45 H C -0.114 174.698 175.328 -0.860 0.000 1.233 45 H CA -0.526 55.286 56.048 -0.394 0.000 1.124 45 H CB 1.210 30.930 29.762 -0.069 0.000 1.850 45 H HN 0.976 nan 8.280 nan 0.000 0.549 46 G N 1.140 109.141 108.800 -1.331 0.000 3.394 46 G HA2 0.016 3.975 3.960 -0.002 0.000 0.153 46 G HA3 0.016 3.975 3.960 -0.002 0.000 0.153 46 G C -0.318 174.313 174.900 -0.448 0.000 1.355 46 G CA 0.237 44.766 45.100 -0.951 0.000 1.281 46 G HN 0.582 nan 8.290 nan 0.000 0.738 47 D N 1.190 121.421 120.400 -0.282 0.000 2.339 47 D HA 0.589 5.228 4.640 -0.002 0.000 0.217 47 D C 0.774 177.093 176.300 0.031 0.000 1.050 47 D CA 0.775 54.757 54.000 -0.029 0.000 0.856 47 D CB 0.900 41.752 40.800 0.087 0.000 0.922 47 D HN 0.701 nan 8.370 nan 0.000 0.518 48 A N -0.304 122.497 122.820 -0.031 0.000 2.483 48 A HA 0.524 4.843 4.320 -0.002 0.000 0.306 48 A C -1.704 175.961 177.584 0.135 0.000 1.137 48 A CA -0.830 51.290 52.037 0.139 0.000 0.626 48 A CB 0.555 19.730 19.000 0.291 0.000 1.352 48 A HN 0.005 nan 8.150 nan 0.000 0.508 49 I N 1.689 122.431 120.570 0.288 0.000 2.315 49 I HA 0.434 4.603 4.170 -0.002 0.000 0.291 49 I C 1.189 177.593 176.117 0.478 0.000 1.006 49 I CA 0.492 61.996 61.300 0.341 0.000 1.265 49 I CB 0.261 38.436 38.000 0.292 0.000 1.387 49 I HN 0.884 nan 8.210 nan 0.000 0.475 50 G N 5.343 114.512 108.800 0.616 0.000 2.680 50 G HA2 0.337 4.296 3.960 -0.002 0.000 0.224 50 G HA3 0.337 4.296 3.960 -0.002 0.000 0.224 50 G C 0.440 175.522 174.900 0.304 0.000 1.454 50 G CA 0.375 45.755 45.100 0.465 0.000 0.900 50 G HN 0.645 nan 8.290 nan 0.000 0.570 51 A N -0.776 122.201 122.820 0.262 0.000 2.302 51 A HA 0.687 5.006 4.320 -0.002 0.000 0.285 51 A C -1.477 176.258 177.584 0.252 0.000 1.105 51 A CA -0.320 51.825 52.037 0.180 0.000 0.816 51 A CB 0.658 19.706 19.000 0.079 0.000 1.067 51 A HN 0.694 nan 8.150 nan 0.000 0.489 52 F N 1.379 121.337 119.950 0.014 0.000 2.722 52 F HA 0.492 5.018 4.527 -0.001 0.000 0.336 52 F C -0.232 175.515 175.800 -0.090 0.000 1.216 52 F CA 0.142 58.129 58.000 -0.022 0.000 1.065 52 F CB 1.555 40.600 39.000 0.075 0.000 1.325 52 F HN 0.816 nan 8.300 nan 0.000 0.524 53 S N 4.310 119.589 115.700 -0.703 0.000 2.556 53 S HA 0.948 5.418 4.470 -0.002 0.000 0.271 53 S C -1.937 172.208 174.600 -0.758 0.000 1.135 53 S CA -0.766 57.087 58.200 -0.579 0.000 0.858 53 S CB 1.974 64.931 63.200 -0.406 0.000 1.114 53 S HN 0.521 nan 8.310 nan 0.000 0.468 54 V N 2.069 121.615 119.914 -0.614 0.000 2.962 54 V HA 0.572 4.691 4.120 -0.002 0.000 0.313 54 V C -1.031 174.679 176.094 -0.639 0.000 1.099 54 V CA -0.897 60.967 62.300 -0.727 0.000 0.971 54 V CB 1.942 33.206 31.823 -0.932 0.000 1.028 54 V HN 0.898 nan 8.190 nan 0.000 0.430 55 I N 3.444 123.673 120.570 -0.568 0.000 2.330 55 I HA 0.418 4.587 4.170 -0.002 0.000 0.286 55 I C -0.412 175.453 176.117 -0.420 0.000 1.025 55 I CA -0.479 60.584 61.300 -0.393 0.000 1.197 55 I CB 0.534 38.364 38.000 -0.284 0.000 1.358 55 I HN 0.556 nan 8.210 nan 0.000 0.467 56 Y N 3.404 123.565 120.300 -0.232 0.000 2.408 56 Y HA 0.284 4.833 4.550 -0.002 0.000 0.324 56 Y C 0.663 176.427 175.900 -0.227 0.000 1.302 56 Y CA -0.433 57.511 58.100 -0.260 0.000 1.384 56 Y CB 0.854 38.987 38.460 -0.546 0.000 1.367 56 Y HN 0.477 nan 8.280 nan 0.000 0.525 57 D N 0.612 120.966 120.400 -0.077 0.000 2.168 57 D HA 0.392 5.031 4.640 -0.002 0.000 0.246 57 D C -1.752 174.581 176.300 0.055 0.000 1.050 57 D CA -0.449 53.429 54.000 -0.202 0.000 0.857 57 D CB 1.125 41.516 40.800 -0.682 0.000 1.169 57 D HN 0.329 nan 8.370 nan 0.000 0.453 58 L N 3.814 125.093 121.223 0.093 0.000 2.454 58 L HA 0.444 4.784 4.340 -0.002 0.000 0.258 58 L C -0.788 176.134 176.870 0.086 0.000 1.025 58 L CA -0.283 54.621 54.840 0.107 0.000 0.901 58 L CB -0.111 42.008 42.059 0.100 0.000 1.210 58 L HN 0.698 nan 8.230 nan 0.000 0.457 59 N N 3.720 122.474 118.700 0.090 0.000 2.738 59 N HA -0.176 4.564 4.740 -0.002 0.000 0.249 59 N C 0.935 176.512 175.510 0.112 0.000 1.047 59 N CA 0.870 53.973 53.050 0.089 0.000 0.707 59 N CB -1.123 37.396 38.487 0.052 0.000 0.937 59 N HN 1.175 nan 8.380 nan 0.000 0.545 60 G N -2.019 106.879 108.800 0.163 0.000 2.176 60 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.253 60 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.253 60 G C -0.302 174.682 174.900 0.141 0.000 0.979 60 G CA 0.381 45.593 45.100 0.187 0.000 0.641 60 G HN 0.383 nan 8.290 nan 0.000 0.530 61 Q N 0.449 120.310 119.800 0.102 0.000 2.375 61 Q HA 0.487 4.826 4.340 -0.002 0.000 0.271 61 Q C -2.658 173.382 176.000 0.066 0.000 1.074 61 Q CA -1.933 53.918 55.803 0.081 0.000 0.808 61 Q CB 2.883 31.672 28.738 0.086 0.000 1.327 61 Q HN 0.290 nan 8.270 nan 0.000 0.441 62 P HA 0.182 nan 4.420 nan 0.000 0.269 62 P C -0.929 176.435 177.300 0.107 0.000 1.209 62 P CA -0.041 63.064 63.100 0.009 0.000 0.776 62 P CB 0.479 32.154 31.700 -0.042 0.000 0.876 63 F N 1.050 120.967 119.950 -0.056 0.000 2.585 63 F HA 0.265 4.791 4.527 -0.002 0.000 0.319 63 F C -0.471 175.295 175.800 -0.058 0.000 1.165 63 F CA -0.322 57.667 58.000 -0.018 0.000 0.949 63 F CB 1.427 40.459 39.000 0.053 0.000 1.218 63 F HN 0.060 nan 8.300 nan 0.000 0.453 64 T N 5.244 119.442 114.554 -0.593 0.000 2.752 64 T HA 0.423 4.772 4.350 -0.002 0.000 0.295 64 T C 0.669 175.132 174.700 -0.395 0.000 0.923 64 T CA 0.087 61.928 62.100 -0.431 0.000 1.112 64 T CB 0.538 69.176 68.868 -0.384 0.000 0.884 64 T HN 0.820 nan 8.240 nan 0.000 0.525 65 G N 4.245 112.988 108.800 -0.095 0.000 2.616 65 G HA2 0.467 4.426 3.960 -0.002 0.000 0.268 65 G HA3 0.467 4.426 3.960 -0.002 0.000 0.268 65 G C -2.487 172.409 174.900 -0.006 0.000 1.213 65 G CA -1.427 43.768 45.100 0.158 0.000 0.926 65 G HN 0.397 nan 8.290 nan 0.000 0.523 66 P HA 0.159 nan 4.420 nan 0.000 0.266 66 P C 0.408 177.385 177.300 -0.539 0.000 1.195 66 P CA 0.089 63.104 63.100 -0.141 0.000 0.768 66 P CB 0.588 32.304 31.700 0.026 0.000 0.838 67 T N -0.471 113.751 114.554 -0.555 0.000 2.922 67 T HA 0.339 4.688 4.350 -0.002 0.000 0.285 67 T C -0.113 174.034 174.700 -0.921 0.000 1.005 67 T CA -0.522 61.199 62.100 -0.631 0.000 1.061 67 T CB 0.527 69.196 68.868 -0.331 0.000 1.007 67 T HN 0.375 nan 8.240 nan 0.000 0.502 68 H N 2.092 120.999 119.070 -0.272 0.000 2.429 68 H HA 0.253 4.808 4.556 -0.001 0.000 0.231 68 H C -2.089 173.168 175.328 -0.119 0.000 1.416 68 H CA -1.815 54.060 56.048 -0.288 0.000 1.443 68 H CB 0.957 30.356 29.762 -0.605 0.000 1.591 68 H HN 0.564 nan 8.280 nan 0.000 0.507 69 P HA -0.122 nan 4.420 nan 0.000 0.221 69 P C 1.107 178.424 177.300 0.029 0.000 1.145 69 P CA 1.534 64.623 63.100 -0.019 0.000 0.795 69 P CB 0.789 32.458 31.700 -0.051 0.000 0.775 70 G N 1.022 109.867 108.800 0.074 0.000 2.641 70 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.254 70 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.254 70 G C -0.157 174.756 174.900 0.022 0.000 1.315 70 G CA 0.303 45.466 45.100 0.104 0.000 0.907 70 G HN 0.527 nan 8.290 nan 0.000 0.572 71 N N 0.318 118.989 118.700 -0.048 0.000 2.636 71 N HA 0.272 5.011 4.740 -0.002 0.000 0.287 71 N C -0.885 174.406 175.510 -0.366 0.000 1.817 71 N CA -0.037 52.864 53.050 -0.249 0.000 0.842 71 N CB 0.514 38.713 38.487 -0.481 0.000 1.353 71 N HN 0.414 nan 8.380 nan 0.000 0.500 72 E N 1.002 120.979 120.200 -0.370 0.000 2.916 72 E HA 0.262 4.611 4.350 -0.002 0.000 0.217 72 E C -1.857 174.473 176.600 -0.451 0.000 1.100 72 E CA -1.438 54.594 56.400 -0.612 0.000 0.891 72 E CB 1.434 30.325 29.700 -1.348 0.000 1.311 72 E HN 0.382 nan 8.360 nan 0.000 0.421 73 P HA -0.141 nan 4.420 nan 0.000 0.225 73 P C 1.144 178.398 177.300 -0.077 0.000 1.148 73 P CA 0.898 63.912 63.100 -0.143 0.000 0.779 73 P CB 0.378 32.003 31.700 -0.126 0.000 0.780 74 S N -1.628 114.022 115.700 -0.083 0.000 2.527 74 S HA 0.021 4.490 4.470 -0.002 0.000 0.222 74 S C 0.846 175.566 174.600 0.200 0.000 0.985 74 S CA -0.483 57.741 58.200 0.040 0.000 0.921 74 S CB -1.164 62.067 63.200 0.052 0.000 0.772 74 S HN 0.038 nan 8.310 nan 0.000 0.529 75 F N 2.177 122.106 119.950 -0.034 0.000 2.496 75 F HA 0.265 4.791 4.527 -0.002 0.000 0.344 75 F C 0.888 176.643 175.800 -0.074 0.000 1.155 75 F CA -0.783 57.185 58.000 -0.053 0.000 1.302 75 F CB 0.532 39.525 39.000 -0.012 0.000 1.159 75 F HN 0.081 nan 8.300 nan 0.000 0.595 76 K N 2.418 122.805 120.400 -0.021 0.000 2.349 76 K HA 0.100 4.419 4.320 -0.002 0.000 0.288 76 K C -0.434 176.189 176.600 0.039 0.000 1.058 76 K CA -0.305 55.938 56.287 -0.074 0.000 0.953 76 K CB 0.387 32.720 32.500 -0.279 0.000 0.997 76 K HN 0.572 nan 8.250 nan 0.000 0.477 77 T N 0.830 115.420 114.554 0.060 0.000 2.889 77 T HA 0.580 4.929 4.350 -0.002 0.000 0.291 77 T C -0.234 174.495 174.700 0.048 0.000 0.995 77 T CA -0.887 61.248 62.100 0.057 0.000 1.092 77 T CB 1.107 69.986 68.868 0.019 0.000 0.954 77 T HN 0.190 nan 8.240 nan 0.000 0.506 78 V N 2.490 122.402 119.914 -0.004 0.000 2.709 78 V HA 0.606 4.725 4.120 -0.002 0.000 0.308 78 V C -0.322 175.688 176.094 -0.141 0.000 1.062 78 V CA -1.051 61.214 62.300 -0.058 0.000 0.901 78 V CB 2.165 33.890 31.823 -0.164 0.000 1.003 78 V HN 1.042 nan 8.190 nan 0.000 0.425 79 K N 4.397 124.729 120.400 -0.113 0.000 2.358 79 K HA 0.665 4.984 4.320 -0.002 0.000 0.260 79 K C -1.437 175.064 176.600 -0.164 0.000 0.956 79 K CA -0.558 55.634 56.287 -0.159 0.000 0.834 79 K CB 1.334 33.763 32.500 -0.117 0.000 1.102 79 K HN 0.676 nan 8.250 nan 0.000 0.431 80 I N 4.215 124.620 120.570 -0.275 0.000 2.337 80 I HA 0.144 4.313 4.170 -0.002 0.000 0.285 80 I C -0.478 175.442 176.117 -0.328 0.000 1.041 80 I CA -0.526 60.556 61.300 -0.363 0.000 1.199 80 I CB 1.800 39.443 38.000 -0.595 0.000 1.370 80 I HN 0.537 nan 8.210 nan 0.000 0.470 81 T N 7.395 121.827 114.554 -0.203 0.000 2.781 81 T HA 0.457 4.806 4.350 -0.002 0.000 0.305 81 T C 0.180 174.831 174.700 -0.082 0.000 1.001 81 T CA -0.428 61.593 62.100 -0.131 0.000 0.950 81 T CB 0.328 69.157 68.868 -0.065 0.000 0.955 81 T HN 0.271 nan 8.240 nan 0.000 0.471 82 L N 2.608 123.786 121.223 -0.075 0.000 2.395 82 L HA 0.316 4.655 4.340 -0.002 0.000 0.269 82 L C 0.952 177.886 176.870 0.108 0.000 1.133 82 L CA -0.738 54.117 54.840 0.025 0.000 0.812 82 L CB 0.495 42.588 42.059 0.056 0.000 1.125 82 L HN 0.512 nan 8.230 nan 0.000 0.452 83 D N 2.256 122.729 120.400 0.122 0.000 2.688 83 D HA 0.033 4.672 4.640 -0.002 0.000 0.228 83 D C -0.295 176.100 176.300 0.157 0.000 1.116 83 D CA -0.246 53.825 54.000 0.119 0.000 1.023 83 D CB -0.427 40.421 40.800 0.080 0.000 1.100 83 D HN 0.174 nan 8.370 nan 0.000 0.487 84 F N 2.664 122.651 119.950 0.062 0.000 2.518 84 F HA 0.256 4.782 4.527 -0.002 0.000 0.359 84 F C -1.089 174.759 175.800 0.080 0.000 1.118 84 F CA -1.529 56.523 58.000 0.088 0.000 1.287 84 F CB 1.023 40.066 39.000 0.073 0.000 1.132 84 F HN 0.192 nan 8.300 nan 0.000 0.587 85 P HA 0.054 nan 4.420 nan 0.000 0.261 85 P C 0.232 177.391 177.300 -0.235 0.000 1.268 85 P CA 0.392 62.839 63.100 -1.087 0.000 0.833 85 P CB 0.234 31.160 31.700 -1.291 0.000 1.231 86 N N 0.889 119.546 118.700 -0.072 0.000 2.223 86 N HA -0.105 4.634 4.740 -0.002 0.000 0.185 86 N C 0.780 176.357 175.510 0.111 0.000 1.016 86 N CA 0.885 53.972 53.050 0.061 0.000 0.863 86 N CB 0.037 38.537 38.487 0.022 0.000 0.983 86 N HN 0.492 nan 8.380 nan 0.000 0.429 87 E N -0.139 120.115 120.200 0.090 0.000 2.166 87 E HA 0.355 4.705 4.350 -0.002 0.000 0.275 87 E C -1.222 175.470 176.600 0.154 0.000 0.941 87 E CA -0.577 55.820 56.400 -0.005 0.000 0.784 87 E CB 0.660 30.388 29.700 0.046 0.000 1.115 87 E HN 0.027 nan 8.360 nan 0.000 0.399 88 F N 1.524 121.545 119.950 0.118 0.000 2.668 88 F HA 0.430 4.956 4.527 -0.002 0.000 0.309 88 F C -1.477 174.408 175.800 0.141 0.000 1.117 88 F CA -1.404 56.683 58.000 0.144 0.000 0.951 88 F CB 0.572 39.647 39.000 0.125 0.000 1.323 88 F HN 0.208 nan 8.300 nan 0.000 0.451 89 L N 2.386 123.819 121.223 0.350 0.000 2.453 89 L HA 0.322 4.661 4.340 -0.002 0.000 0.272 89 L C 1.053 178.081 176.870 0.264 0.000 1.182 89 L CA -0.417 54.580 54.840 0.262 0.000 0.858 89 L CB 1.180 43.402 42.059 0.272 0.000 1.120 89 L HN 0.851 nan 8.230 nan 0.000 0.474 90 V N -1.226 118.780 119.914 0.153 0.000 3.556 90 V HA 0.344 4.463 4.120 -0.002 0.000 0.287 90 V C 0.343 176.473 176.094 0.060 0.000 1.422 90 V CA 0.056 62.435 62.300 0.131 0.000 1.038 90 V CB 0.707 32.580 31.823 0.083 0.000 0.850 90 V HN 0.693 nan 8.190 nan 0.000 0.437 91 S N -0.663 115.062 115.700 0.042 0.000 2.578 91 S HA 0.695 5.164 4.470 -0.002 0.000 0.285 91 S C -1.589 172.978 174.600 -0.054 0.000 1.126 91 S CA -0.194 57.989 58.200 -0.029 0.000 0.878 91 S CB 1.990 65.165 63.200 -0.043 0.000 1.091 91 S HN 0.437 nan 8.310 nan 0.000 0.450 92 V N 3.832 123.646 119.914 -0.167 0.000 2.638 92 V HA 0.891 5.010 4.120 -0.002 0.000 0.306 92 V C -0.139 175.762 176.094 -0.322 0.000 1.052 92 V CA -0.297 61.857 62.300 -0.243 0.000 0.885 92 V CB 1.674 33.340 31.823 -0.262 0.000 0.999 92 V HN 1.101 nan 8.190 nan 0.000 0.424 93 S N 2.468 117.884 115.700 -0.474 0.000 2.720 93 S HA 1.049 5.518 4.470 -0.002 0.000 0.287 93 S C -0.279 173.733 174.600 -0.979 0.000 1.168 93 S CA -0.125 57.611 58.200 -0.773 0.000 0.832 93 S CB 2.342 65.213 63.200 -0.549 0.000 1.166 93 S HN 1.691 nan 8.310 nan 0.000 0.493 94 G N -0.644 107.316 108.800 -1.401 0.000 2.335 94 G HA2 0.481 4.440 3.960 -0.002 0.000 0.291 94 G HA3 0.481 4.440 3.960 -0.002 0.000 0.291 94 G C -2.581 171.870 174.900 -0.748 0.000 1.261 94 G CA -0.679 43.910 45.100 -0.852 0.000 0.871 94 G HN 0.704 nan 8.290 nan 0.000 0.491 95 Y N 0.094 120.334 120.300 -0.100 0.000 2.492 95 Y HA 0.658 5.207 4.550 -0.002 0.000 0.346 95 Y C 0.398 176.457 175.900 0.265 0.000 0.997 95 Y CA -0.160 57.999 58.100 0.098 0.000 1.025 95 Y CB 2.871 41.349 38.460 0.030 0.000 1.263 95 Y HN 0.759 nan 8.280 nan 0.000 0.454 96 T N -0.355 114.439 114.554 0.399 0.000 2.887 96 T HA 0.965 5.314 4.350 -0.002 0.000 0.288 96 T C -0.191 174.638 174.700 0.215 0.000 1.021 96 T CA -0.583 61.682 62.100 0.275 0.000 1.000 96 T CB 1.928 70.915 68.868 0.198 0.000 1.034 96 T HN 1.124 nan 8.240 nan 0.000 0.467 97 G N 0.497 109.393 108.800 0.159 0.000 2.338 97 G HA2 0.455 4.414 3.960 -0.002 0.000 0.295 97 G HA3 0.455 4.414 3.960 -0.002 0.000 0.295 97 G C -1.412 173.548 174.900 0.099 0.000 1.461 97 G CA -0.722 44.452 45.100 0.124 0.000 0.817 97 G HN 0.872 nan 8.290 nan 0.000 0.556 98 V N 0.406 120.367 119.914 0.078 0.000 2.637 98 V HA 0.416 4.535 4.120 -0.002 0.000 0.296 98 V C 0.173 176.311 176.094 0.073 0.000 1.046 98 V CA -0.228 62.112 62.300 0.067 0.000 1.066 98 V CB 1.318 33.172 31.823 0.050 0.000 0.968 98 V HN 0.712 nan 8.190 nan 0.000 0.483 99 L N 5.675 126.945 121.223 0.080 0.000 2.301 99 L HA 0.595 4.934 4.340 -0.002 0.000 0.278 99 L C 1.139 178.055 176.870 0.076 0.000 1.022 99 L CA 0.365 55.258 54.840 0.090 0.000 0.854 99 L CB 0.568 42.701 42.059 0.122 0.000 1.226 99 L HN 0.727 nan 8.230 nan 0.000 0.429 100 A N 5.763 128.620 122.820 0.063 0.000 1.909 100 A HA -0.274 4.045 4.320 -0.002 0.000 0.221 100 A C 2.133 179.751 177.584 0.057 0.000 1.223 100 A CA 2.408 54.477 52.037 0.053 0.000 0.658 100 A CB -0.655 18.372 19.000 0.045 0.000 0.831 100 A HN 0.907 nan 8.150 nan 0.000 0.462 101 R N -0.053 120.489 120.500 0.069 0.000 2.249 101 R HA -0.022 4.317 4.340 -0.002 0.000 0.230 101 R C 1.511 177.861 176.300 0.083 0.000 1.121 101 R CA 1.639 57.783 56.100 0.073 0.000 0.997 101 R CB -0.703 29.647 30.300 0.083 0.000 0.867 101 R HN 0.517 nan 8.270 nan 0.000 0.465 102 L N 0.579 121.853 121.223 0.084 0.000 2.395 102 L HA 0.155 4.494 4.340 -0.002 0.000 0.218 102 L C 1.155 178.048 176.870 0.039 0.000 1.130 102 L CA 0.503 55.390 54.840 0.078 0.000 0.826 102 L CB -0.312 41.790 42.059 0.071 0.000 0.941 102 L HN 0.422 nan 8.230 nan 0.000 0.451 103 A N 0.547 123.389 122.820 0.037 0.000 2.791 103 A HA -0.239 4.080 4.320 -0.002 0.000 0.292 103 A C 1.329 178.915 177.584 0.004 0.000 1.487 103 A CA 1.141 53.191 52.037 0.022 0.000 0.760 103 A CB -2.125 16.890 19.000 0.024 0.000 1.031 103 A HN 0.576 nan 8.150 nan 0.000 0.503 104 T N -5.090 109.465 114.554 0.002 0.000 2.964 104 T HA 0.477 4.826 4.350 -0.002 0.000 0.249 104 T C 2.405 177.105 174.700 -0.001 0.000 1.000 104 T CA 1.517 63.610 62.100 -0.011 0.000 0.992 104 T CB 0.269 69.123 68.868 -0.024 0.000 1.087 104 T HN 2.354 nan 8.240 nan 0.000 0.489 105 G N 1.955 110.761 108.800 0.011 0.000 2.168 105 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.263 105 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.263 105 G C -0.076 174.832 174.900 0.014 0.000 0.977 105 G CA 0.542 45.651 45.100 0.014 0.000 0.659 105 G HN 0.718 nan 8.290 nan 0.000 0.533 106 K N 0.605 121.012 120.400 0.012 0.000 2.156 106 K HA 0.468 4.787 4.320 -0.002 0.000 0.254 106 K C -0.703 175.912 176.600 0.026 0.000 0.950 106 K CA -1.061 55.232 56.287 0.010 0.000 0.849 106 K CB 1.100 33.598 32.500 -0.004 0.000 1.100 106 K HN 0.034 nan 8.250 nan 0.000 0.434 107 D N 1.694 122.111 120.400 0.028 0.000 2.414 107 D HA 0.139 4.778 4.640 -0.002 0.000 0.242 107 D C -0.041 176.290 176.300 0.052 0.000 1.129 107 D CA -0.001 54.028 54.000 0.049 0.000 0.885 107 D CB 0.979 41.807 40.800 0.047 0.000 1.198 107 D HN 0.288 nan 8.370 nan 0.000 0.437 108 V N -1.481 118.483 119.914 0.084 0.000 3.156 108 V HA 0.490 4.609 4.120 -0.002 0.000 0.310 108 V C -0.385 175.791 176.094 0.136 0.000 1.234 108 V CA -1.113 61.247 62.300 0.100 0.000 1.065 108 V CB 1.793 33.688 31.823 0.120 0.000 1.088 108 V HN 0.247 nan 8.190 nan 0.000 0.451 109 I N 3.023 123.687 120.570 0.156 0.000 2.329 109 I HA 0.395 4.564 4.170 -0.002 0.000 0.295 109 I C 1.348 177.597 176.117 0.220 0.000 1.109 109 I CA 0.055 61.478 61.300 0.206 0.000 1.297 109 I CB 0.693 38.810 38.000 0.196 0.000 1.433 109 I HN 0.730 nan 8.210 nan 0.000 0.509 110 R N 2.881 123.516 120.500 0.225 0.000 2.093 110 R HA 0.078 4.417 4.340 -0.002 0.000 0.224 110 R C 0.760 177.163 176.300 0.172 0.000 1.101 110 R CA 0.449 56.659 56.100 0.184 0.000 0.979 110 R CB 0.066 30.460 30.300 0.157 0.000 0.877 110 R HN 0.588 nan 8.270 nan 0.000 0.441 111 S N -0.709 115.120 115.700 0.215 0.000 2.579 111 S HA 0.628 5.097 4.470 -0.002 0.000 0.272 111 S C -1.926 172.756 174.600 0.137 0.000 1.141 111 S CA -0.697 57.607 58.200 0.173 0.000 0.843 111 S CB 1.092 64.382 63.200 0.150 0.000 1.122 111 S HN -0.042 nan 8.310 nan 0.000 0.468 112 L N 1.977 123.255 121.223 0.092 0.000 2.445 112 L HA 0.734 5.074 4.340 -0.002 0.000 0.262 112 L C -0.743 176.066 176.870 -0.102 0.000 0.974 112 L CA 0.064 54.877 54.840 -0.046 0.000 0.822 112 L CB 2.205 44.304 42.059 0.067 0.000 1.339 112 L HN 0.821 nan 8.230 nan 0.000 0.409 113 T N 2.942 117.288 114.554 -0.346 0.000 2.921 113 T HA 0.649 4.998 4.350 -0.002 0.000 0.297 113 T C -1.247 173.231 174.700 -0.370 0.000 1.013 113 T CA -0.200 61.756 62.100 -0.241 0.000 0.990 113 T CB 0.819 69.564 68.868 -0.205 0.000 1.023 113 T HN 0.128 nan 8.240 nan 0.000 0.447 114 F N 2.522 122.578 119.950 0.176 0.000 2.449 114 F HA 0.534 5.060 4.527 -0.001 0.000 0.342 114 F C 0.394 176.325 175.800 0.218 0.000 1.127 114 F CA -0.921 57.206 58.000 0.213 0.000 0.975 114 F CB 1.616 40.785 39.000 0.281 0.000 1.146 114 F HN 0.198 nan 8.300 nan 0.000 0.444 115 K N 3.098 123.654 120.400 0.261 0.000 2.358 115 K HA 0.503 4.822 4.320 -0.002 0.000 0.260 115 K C -0.277 176.418 176.600 0.158 0.000 0.956 115 K CA -0.382 56.001 56.287 0.161 0.000 0.834 115 K CB 1.211 33.733 32.500 0.038 0.000 1.102 115 K HN 0.790 nan 8.250 nan 0.000 0.431 116 T N -0.189 114.457 114.554 0.153 0.000 2.893 116 T HA 0.170 4.519 4.350 -0.002 0.000 0.279 116 T C 1.154 175.800 174.700 -0.090 0.000 0.991 116 T CA -0.687 61.444 62.100 0.052 0.000 0.950 116 T CB 0.753 69.689 68.868 0.114 0.000 1.223 116 T HN 0.653 nan 8.240 nan 0.000 0.585 117 N N 0.200 118.725 118.700 -0.292 0.000 2.571 117 N HA -0.040 4.699 4.740 -0.002 0.000 0.189 117 N C 0.917 176.317 175.510 -0.184 0.000 1.154 117 N CA 0.320 53.192 53.050 -0.296 0.000 0.907 117 N CB -0.110 38.033 38.487 -0.573 0.000 0.977 117 N HN 0.422 nan 8.380 nan 0.000 0.449 118 K N 0.285 120.605 120.400 -0.134 0.000 2.306 118 K HA 0.159 4.479 4.320 -0.002 0.000 0.200 118 K C 0.694 177.241 176.600 -0.089 0.000 1.083 118 K CA 0.780 57.016 56.287 -0.085 0.000 0.959 118 K CB 0.755 33.228 32.500 -0.044 0.000 0.994 118 K HN 0.539 nan 8.250 nan 0.000 0.492 119 K N -0.880 119.457 120.400 -0.105 0.000 2.580 119 K HA 0.366 4.685 4.320 -0.002 0.000 0.288 119 K C -1.157 175.295 176.600 -0.247 0.000 1.041 119 K CA -0.790 55.373 56.287 -0.207 0.000 0.855 119 K CB 0.939 33.247 32.500 -0.320 0.000 1.543 119 K HN -0.274 nan 8.250 nan 0.000 0.388 120 T N 1.175 115.536 114.554 -0.322 0.000 2.797 120 T HA 0.462 4.811 4.350 -0.002 0.000 0.279 120 T C -1.555 172.933 174.700 -0.353 0.000 0.991 120 T CA -0.440 61.530 62.100 -0.216 0.000 0.979 120 T CB 0.255 69.046 68.868 -0.130 0.000 0.943 120 T HN 0.353 nan 8.240 nan 0.000 0.444 121 Y N 1.662 122.008 120.300 0.077 0.000 2.328 121 Y HA 0.634 5.183 4.550 -0.002 0.000 0.337 121 Y C 0.958 176.796 175.900 -0.103 0.000 0.966 121 Y CA -0.099 58.069 58.100 0.113 0.000 1.136 121 Y CB 1.607 40.261 38.460 0.324 0.000 1.170 121 Y HN 1.093 nan 8.280 nan 0.000 0.470 122 G N 3.313 111.829 108.800 -0.472 0.000 2.352 122 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.324 122 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.324 122 G C -3.005 171.604 174.900 -0.485 0.000 1.249 122 G CA -1.364 43.107 45.100 -1.047 0.000 1.053 122 G HN 0.503 nan 8.290 nan 0.000 0.492 123 P HA 0.497 nan 4.420 nan 0.000 0.276 123 P C -1.282 175.741 177.300 -0.461 0.000 1.230 123 P CA 0.134 63.017 63.100 -0.361 0.000 0.776 123 P CB 0.420 32.023 31.700 -0.162 0.000 0.888 124 Y N 1.081 121.310 120.300 -0.120 0.000 2.387 124 Y HA 0.521 5.070 4.550 -0.002 0.000 0.330 124 Y C 1.599 177.470 175.900 -0.048 0.000 1.133 124 Y CA 0.849 58.762 58.100 -0.312 0.000 1.152 124 Y CB 1.128 39.326 38.460 -0.436 0.000 1.215 124 Y HN 0.911 nan 8.280 nan 0.000 0.466 125 G N 1.829 110.814 108.800 0.309 0.000 2.542 125 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.235 125 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.235 125 G C -1.080 173.860 174.900 0.065 0.000 1.286 125 G CA -0.428 44.769 45.100 0.162 0.000 0.904 125 G HN 0.695 nan 8.290 nan 0.000 0.577 126 K N 1.225 121.635 120.400 0.016 0.000 2.307 126 K HA 0.557 4.876 4.320 -0.002 0.000 0.263 126 K C 0.023 176.543 176.600 -0.133 0.000 0.973 126 K CA -0.218 56.040 56.287 -0.048 0.000 0.846 126 K CB 1.025 33.503 32.500 -0.036 0.000 1.100 126 K HN 0.461 nan 8.250 nan 0.000 0.438 127 E N 3.989 124.026 120.200 -0.272 0.000 1.852 127 E HA 0.074 4.423 4.350 -0.002 0.000 0.276 127 E C -0.741 175.313 176.600 -0.911 0.000 1.163 127 E CA 0.066 56.028 56.400 -0.730 0.000 1.117 127 E CB 0.284 29.611 29.700 -0.622 0.000 1.124 127 E HN 0.467 nan 8.360 nan 0.000 0.458 128 E N 0.467 120.312 120.200 -0.591 0.000 2.340 128 E HA 0.557 4.907 4.350 -0.002 0.000 0.273 128 E C 0.170 176.754 176.600 -0.026 0.000 0.891 128 E CA -0.629 55.598 56.400 -0.289 0.000 0.757 128 E CB 2.227 31.857 29.700 -0.116 0.000 1.231 128 E HN 0.425 nan 8.360 nan 0.000 0.439 129 G N 1.266 110.128 108.800 0.104 0.000 2.408 129 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.204 129 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.204 129 G C -0.744 174.354 174.900 0.330 0.000 1.186 129 G CA -0.576 44.652 45.100 0.213 0.000 1.139 129 G HN 0.440 nan 8.290 nan 0.000 0.563 130 T N 4.515 119.241 114.554 0.286 0.000 2.749 130 T HA 0.660 5.009 4.350 -0.002 0.000 0.287 130 T C -2.187 172.549 174.700 0.059 0.000 0.970 130 T CA -0.478 61.734 62.100 0.186 0.000 0.980 130 T CB 2.168 71.121 68.868 0.141 0.000 0.924 130 T HN 0.592 nan 8.240 nan 0.000 0.456 131 P HA 0.500 nan 4.420 nan 0.000 0.276 131 P C -1.063 176.105 177.300 -0.219 0.000 1.252 131 P CA -0.528 62.161 63.100 -0.685 0.000 0.802 131 P CB 0.655 31.848 31.700 -0.846 0.000 1.035 132 F N -2.012 117.690 119.950 -0.412 0.000 2.668 132 F HA 0.721 5.247 4.527 -0.001 0.000 0.309 132 F C -1.453 174.072 175.800 -0.459 0.000 1.117 132 F CA -0.968 56.800 58.000 -0.388 0.000 0.951 132 F CB 1.453 40.141 39.000 -0.520 0.000 1.323 132 F HN 0.474 nan 8.300 nan 0.000 0.451 133 S N 2.179 117.688 115.700 -0.319 0.000 2.535 133 S HA 0.700 5.169 4.470 -0.002 0.000 0.272 133 S C -2.124 172.354 174.600 -0.202 0.000 1.149 133 S CA -0.726 57.263 58.200 -0.352 0.000 0.888 133 S CB 1.740 64.774 63.200 -0.276 0.000 1.110 133 S HN 1.399 nan 8.310 nan 0.000 0.463 134 L N 2.877 123.986 121.223 -0.189 0.000 2.457 134 L HA 0.568 4.907 4.340 -0.002 0.000 0.252 134 L C -2.731 174.104 176.870 -0.059 0.000 1.132 134 L CA -1.556 53.244 54.840 -0.067 0.000 0.938 134 L CB 1.404 43.451 42.059 -0.021 0.000 1.246 134 L HN 0.544 nan 8.230 nan 0.000 0.476 135 P HA 0.316 nan 4.420 nan 0.000 0.279 135 P C -0.762 176.550 177.300 0.019 0.000 1.239 135 P CA -0.053 63.038 63.100 -0.015 0.000 0.789 135 P CB 1.578 33.269 31.700 -0.014 0.000 0.933 136 I N 2.302 122.891 120.570 0.032 0.000 2.406 136 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 136 I C 1.255 177.412 176.117 0.066 0.000 0.999 136 I CA -0.414 60.918 61.300 0.054 0.000 1.124 136 I CB 2.260 40.298 38.000 0.063 0.000 1.289 136 I HN 0.326 nan 8.210 nan 0.000 0.441 137 E N 2.932 123.167 120.200 0.058 0.000 2.244 137 E HA 0.085 4.434 4.350 -0.002 0.000 0.196 137 E C -0.040 176.595 176.600 0.058 0.000 0.939 137 E CA 0.376 56.810 56.400 0.057 0.000 0.884 137 E CB 0.493 30.218 29.700 0.043 0.000 0.850 137 E HN 0.481 nan 8.360 nan 0.000 0.481 138 N N -0.514 118.214 118.700 0.046 0.000 2.397 138 N HA 0.423 5.162 4.740 -0.002 0.000 0.291 138 N C -0.849 174.675 175.510 0.022 0.000 1.065 138 N CA 0.569 53.636 53.050 0.029 0.000 0.884 138 N CB 1.967 40.467 38.487 0.021 0.000 1.551 138 N HN 0.201 nan 8.380 nan 0.000 0.487 139 G N 0.732 109.531 108.800 -0.002 0.000 2.462 139 G HA2 0.073 4.032 3.960 -0.002 0.000 0.685 139 G HA3 0.073 4.032 3.960 -0.002 0.000 0.685 139 G C -1.965 172.933 174.900 -0.003 0.000 1.295 139 G CA -0.684 44.415 45.100 -0.002 0.000 0.941 139 G HN 0.576 nan 8.290 nan 0.000 0.554 140 L N -0.673 120.560 121.223 0.016 0.000 2.424 140 L HA 0.630 4.969 4.340 -0.002 0.000 0.258 140 L C 0.184 177.098 176.870 0.073 0.000 0.995 140 L CA -1.056 53.809 54.840 0.042 0.000 0.821 140 L CB 2.341 44.413 42.059 0.021 0.000 1.383 140 L HN 0.598 nan 8.230 nan 0.000 0.410 141 I N 2.229 122.846 120.570 0.079 0.000 2.396 141 I HA 0.074 4.243 4.170 -0.002 0.000 0.289 141 I C 0.809 176.995 176.117 0.114 0.000 1.056 141 I CA -0.126 61.203 61.300 0.047 0.000 1.365 141 I CB 1.215 39.164 38.000 -0.085 0.000 1.407 141 I HN 0.438 nan 8.210 nan 0.000 0.509 142 V N 2.603 122.605 119.914 0.146 0.000 3.380 142 V HA 0.639 4.758 4.120 -0.002 0.000 0.307 142 V C 0.440 176.674 176.094 0.233 0.000 1.434 142 V CA -0.052 62.365 62.300 0.194 0.000 1.075 142 V CB -0.012 31.884 31.823 0.123 0.000 0.954 142 V HN 0.816 nan 8.190 nan 0.000 0.444 143 G N -0.356 108.599 108.800 0.257 0.000 2.596 143 G HA2 0.566 4.525 3.960 -0.002 0.000 0.296 143 G HA3 0.566 4.525 3.960 -0.002 0.000 0.296 143 G C -1.766 173.406 174.900 0.453 0.000 1.513 143 G CA -0.578 44.755 45.100 0.387 0.000 0.851 143 G HN 0.043 nan 8.290 nan 0.000 0.548 144 F N 0.805 121.276 119.950 0.867 0.000 2.507 144 F HA 0.785 5.311 4.527 -0.002 0.000 0.327 144 F C 0.681 176.841 175.800 0.599 0.000 1.068 144 F CA -0.491 57.976 58.000 0.778 0.000 0.965 144 F CB 2.748 42.361 39.000 1.022 0.000 1.192 144 F HN 0.650 nan 8.300 nan 0.000 0.476 145 K N 0.654 121.180 120.400 0.211 0.000 2.522 145 K HA 0.966 5.285 4.320 -0.002 0.000 0.275 145 K C -0.811 175.095 176.600 -1.157 0.000 1.006 145 K CA -1.096 54.927 56.287 -0.440 0.000 0.890 145 K CB 2.482 34.857 32.500 -0.208 0.000 1.475 145 K HN 0.828 nan 8.250 nan 0.000 0.441 146 G N 0.258 108.067 108.800 -1.652 0.000 2.399 146 G HA2 0.328 4.287 3.960 -0.002 0.000 0.256 146 G HA3 0.328 4.287 3.960 -0.002 0.000 0.256 146 G C -1.762 172.435 174.900 -1.171 0.000 1.236 146 G CA -1.042 43.291 45.100 -1.278 0.000 0.914 146 G HN 0.509 nan 8.290 nan 0.000 0.482 147 R N -0.546 119.591 120.500 -0.604 0.000 2.584 147 R HA 0.722 5.061 4.340 -0.002 0.000 0.276 147 R C -1.455 174.969 176.300 0.207 0.000 1.046 147 R CA -0.623 55.376 56.100 -0.168 0.000 0.906 147 R CB 2.264 32.492 30.300 -0.120 0.000 1.215 147 R HN 0.508 nan 8.270 nan 0.000 0.449 148 S N -0.059 115.878 115.700 0.394 0.000 2.549 148 S HA 0.752 5.221 4.470 -0.002 0.000 0.280 148 S C -0.324 174.414 174.600 0.230 0.000 1.109 148 S CA -0.579 57.833 58.200 0.352 0.000 0.905 148 S CB 2.222 65.674 63.200 0.419 0.000 1.081 148 S HN 0.819 nan 8.310 nan 0.000 0.477 149 G N 0.701 109.612 108.800 0.185 0.000 3.009 149 G HA2 0.394 4.353 3.960 -0.002 0.000 0.193 149 G HA3 0.394 4.353 3.960 -0.002 0.000 0.193 149 G C -0.130 174.950 174.900 0.301 0.000 1.636 149 G CA -0.118 45.062 45.100 0.134 0.000 0.832 149 G HN 0.513 nan 8.290 nan 0.000 0.795 150 F N 1.163 121.143 119.950 0.051 0.000 2.456 150 F HA 0.284 4.811 4.527 -0.001 0.000 0.298 150 F C 1.334 177.150 175.800 0.027 0.000 1.104 150 F CA 0.049 58.057 58.000 0.015 0.000 1.435 150 F CB -0.299 38.697 39.000 -0.008 0.000 1.078 150 F HN 0.149 nan 8.300 nan 0.000 0.546 151 V N -3.584 116.492 119.914 0.271 0.000 3.105 151 V HA 0.605 4.724 4.120 -0.002 0.000 0.311 151 V C -0.373 175.867 176.094 0.244 0.000 1.287 151 V CA -1.241 61.209 62.300 0.250 0.000 1.066 151 V CB 1.768 33.753 31.823 0.270 0.000 1.105 151 V HN -0.380 nan 8.190 nan 0.000 0.462 152 V N 1.645 121.714 119.914 0.257 0.000 2.389 152 V HA 0.220 4.339 4.120 -0.002 0.000 0.264 152 V C 0.604 176.800 176.094 0.171 0.000 1.049 152 V CA 0.516 62.962 62.300 0.243 0.000 0.932 152 V CB -0.113 31.847 31.823 0.228 0.000 1.011 152 V HN 1.032 nan 8.190 nan 0.000 0.475 153 D N 3.266 123.745 120.400 0.132 0.000 2.162 153 D HA 0.274 4.913 4.640 -0.002 0.000 0.203 153 D C 0.767 177.073 176.300 0.011 0.000 0.967 153 D CA 1.423 55.462 54.000 0.066 0.000 0.840 153 D CB 0.249 41.071 40.800 0.036 0.000 0.972 153 D HN 0.715 nan 8.370 nan 0.000 0.482 154 A N -0.450 122.346 122.820 -0.040 0.000 2.609 154 A HA 0.712 5.031 4.320 -0.002 0.000 0.291 154 A C -1.704 175.752 177.584 -0.213 0.000 1.096 154 A CA -0.576 51.382 52.037 -0.131 0.000 0.684 154 A CB 1.278 20.168 19.000 -0.184 0.000 1.282 154 A HN 0.092 nan 8.150 nan 0.000 0.412 155 I N -0.369 120.046 120.570 -0.258 0.000 2.913 155 I HA 0.752 4.921 4.170 -0.002 0.000 0.302 155 I C -0.101 175.757 176.117 -0.432 0.000 1.246 155 I CA -0.217 60.880 61.300 -0.339 0.000 1.010 155 I CB 2.378 40.259 38.000 -0.198 0.000 1.259 155 I HN 1.154 nan 8.210 nan 0.000 0.434 156 G N 4.143 112.567 108.800 -0.626 0.000 2.682 156 G HA2 0.720 4.679 3.960 -0.002 0.000 0.290 156 G HA3 0.720 4.679 3.960 -0.002 0.000 0.290 156 G C -2.079 172.292 174.900 -0.882 0.000 1.425 156 G CA -0.555 44.103 45.100 -0.736 0.000 0.807 156 G HN 0.427 nan 8.290 nan 0.000 0.482 157 F N -1.172 118.816 119.950 0.063 0.000 2.588 157 F HA 0.517 5.043 4.527 -0.001 0.000 0.310 157 F C -0.300 175.435 175.800 -0.110 0.000 1.082 157 F CA -0.991 57.004 58.000 -0.008 0.000 0.929 157 F CB 2.214 41.237 39.000 0.040 0.000 1.254 157 F HN 0.362 nan 8.300 nan 0.000 0.455 158 H N 2.039 121.213 119.070 0.173 0.000 2.473 158 H HA 0.691 5.247 4.556 -0.001 0.000 0.327 158 H C -0.718 174.669 175.328 0.098 0.000 1.105 158 H CA -0.317 55.790 56.048 0.098 0.000 1.280 158 H CB 1.122 30.921 29.762 0.062 0.000 1.450 158 H HN 0.387 nan 8.280 nan 0.000 0.492 159 L N 1.727 123.056 121.223 0.178 0.000 2.354 159 L HA 0.635 4.974 4.340 -0.002 0.000 0.269 159 L C -0.135 176.789 176.870 0.091 0.000 1.005 159 L CA -0.700 54.213 54.840 0.122 0.000 0.819 159 L CB 2.023 44.145 42.059 0.104 0.000 1.311 159 L HN 0.554 nan 8.230 nan 0.000 0.423 160 S N 1.264 117.003 115.700 0.066 0.000 2.547 160 S HA 0.605 5.074 4.470 -0.002 0.000 0.270 160 S C -1.085 173.528 174.600 0.022 0.000 1.150 160 S CA -0.652 57.572 58.200 0.041 0.000 0.850 160 S CB 1.296 64.518 63.200 0.036 0.000 1.118 160 S HN 0.346 nan 8.310 nan 0.000 0.461 161 L N 0.000 121.229 121.223 0.010 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 161 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 161 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502