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_A 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 -0.006 0.000 0.612 9 Q N 1.530 121.325 119.800 -0.008 0.000 2.304 9 Q HA 0.584 4.923 4.340 -0.001 0.000 0.260 9 Q C 1.060 177.055 176.000 -0.009 0.000 0.965 9 Q CA 0.738 56.535 55.803 -0.009 0.000 0.898 9 Q CB 1.031 29.763 28.738 -0.010 0.000 1.196 9 Q HN 0.992 nan 8.270 nan 0.000 0.402 10 T N -0.940 113.608 114.554 -0.010 0.000 3.058 10 T HA 0.262 4.611 4.350 -0.001 0.000 0.278 10 T C 0.276 174.970 174.700 -0.010 0.000 0.974 10 T CA 0.140 62.235 62.100 -0.009 0.000 0.893 10 T CB 0.377 69.240 68.868 -0.009 0.000 1.138 10 T HN 0.466 nan 8.240 nan 0.000 0.529 11 T N -0.568 113.979 114.554 -0.012 0.000 2.883 11 T HA 0.604 4.954 4.350 -0.001 0.000 0.301 11 T C 0.843 175.534 174.700 -0.016 0.000 1.158 11 T CA 0.069 62.161 62.100 -0.013 0.000 1.007 11 T CB 1.514 70.374 68.868 -0.014 0.000 1.186 11 T HN 0.084 nan 8.240 nan 0.000 0.499 12 G N 1.319 110.109 108.800 -0.017 0.000 3.042 12 G HA2 0.239 4.198 3.960 -0.001 0.000 0.212 12 G HA3 0.239 4.198 3.960 -0.001 0.000 0.212 12 G C 0.320 175.203 174.900 -0.027 0.000 1.166 12 G CA 0.041 45.129 45.100 -0.020 0.000 0.767 12 G HN 0.702 nan 8.290 nan 0.000 0.546 13 T N 1.500 116.037 114.554 -0.029 0.000 2.767 13 T HA 0.471 4.821 4.350 -0.001 0.000 0.284 13 T C 0.614 175.290 174.700 -0.039 0.000 0.973 13 T CA -0.416 61.660 62.100 -0.039 0.000 0.996 13 T CB 1.587 70.433 68.868 -0.038 0.000 0.927 13 T HN 0.275 nan 8.240 nan 0.000 0.456 14 S N 3.919 119.589 115.700 -0.051 0.000 2.608 14 S HA 0.442 4.911 4.470 -0.001 0.000 0.261 14 S C -0.232 174.340 174.600 -0.046 0.000 1.314 14 S CA -0.741 57.431 58.200 -0.047 0.000 0.992 14 S CB 0.687 63.854 63.200 -0.056 0.000 0.935 14 S HN 0.726 nan 8.310 nan 0.000 0.564 15 Q N -0.607 119.174 119.800 -0.032 0.000 2.544 15 Q HA 0.689 5.028 4.340 -0.001 0.000 0.291 15 Q C -1.083 174.917 176.000 -0.000 0.000 1.068 15 Q CA -1.009 54.785 55.803 -0.014 0.000 0.785 15 Q CB 2.371 31.108 28.738 -0.001 0.000 1.481 15 Q HN 0.942 nan 8.270 nan 0.000 0.430 16 T N -2.740 111.839 114.554 0.042 0.000 2.883 16 T HA 0.624 4.973 4.350 -0.001 0.000 0.301 16 T C -0.278 174.474 174.700 0.086 0.000 1.158 16 T CA -0.751 61.390 62.100 0.068 0.000 1.007 16 T CB 0.707 69.636 68.868 0.102 0.000 1.186 16 T HN 0.456 nan 8.240 nan 0.000 0.499 17 I N 1.344 121.954 120.570 0.067 0.000 2.692 17 I HA 0.251 4.421 4.170 -0.001 0.000 0.284 17 I C 0.401 176.540 176.117 0.037 0.000 1.159 17 I CA 0.190 61.516 61.300 0.044 0.000 1.423 17 I CB 0.543 38.569 38.000 0.044 0.000 1.380 17 I HN 0.695 nan 8.210 nan 0.000 0.580 18 E N 4.751 124.935 120.200 -0.027 0.000 2.246 18 E HA 0.456 4.805 4.350 -0.001 0.000 0.266 18 E C -1.258 175.275 176.600 -0.111 0.000 0.880 18 E CA -0.590 55.736 56.400 -0.122 0.000 0.762 18 E CB 2.288 31.850 29.700 -0.230 0.000 1.180 18 E HN 0.388 nan 8.360 nan 0.000 0.416 19 V N 0.289 120.158 119.914 -0.075 0.000 2.815 19 V HA 1.035 5.155 4.120 -0.001 0.000 0.314 19 V C 0.458 176.343 176.094 -0.348 0.000 1.064 19 V CA 0.137 62.368 62.300 -0.116 0.000 0.952 19 V CB 1.117 33.021 31.823 0.134 0.000 1.020 19 V HN 0.868 nan 8.190 nan 0.000 0.439 20 G N 1.886 110.225 108.800 -0.768 0.000 2.409 20 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.421 20 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.421 20 G C -1.069 173.410 174.900 -0.702 0.000 1.259 20 G CA -0.515 43.910 45.100 -1.126 0.000 1.011 20 G HN 1.067 nan 8.290 nan 0.000 0.497 21 L N -0.317 120.556 121.223 -0.583 0.000 2.421 21 L HA 0.565 4.904 4.340 -0.001 0.000 0.263 21 L C 0.233 176.714 176.870 -0.648 0.000 1.122 21 L CA -0.700 53.801 54.840 -0.564 0.000 0.804 21 L CB 0.929 42.758 42.059 -0.384 0.000 1.150 21 L HN 0.545 nan 8.230 nan 0.000 0.457 22 W N 1.234 122.262 121.300 -0.453 0.000 2.529 22 W HA 0.572 5.231 4.660 -0.000 0.000 0.321 22 W C 0.424 176.657 176.519 -0.476 0.000 1.047 22 W CA -0.105 56.904 57.345 -0.560 0.000 1.216 22 W CB 1.593 30.405 29.460 -1.080 0.000 1.357 22 W HN 0.727 nan 8.180 nan 0.000 0.489 23 G N 1.155 109.875 108.800 -0.134 0.000 2.306 23 G HA2 0.211 4.170 3.960 -0.001 0.000 0.262 23 G HA3 0.211 4.170 3.960 -0.001 0.000 0.262 23 G C -0.627 174.233 174.900 -0.066 0.000 1.263 23 G CA -0.485 44.563 45.100 -0.085 0.000 1.088 23 G HN 0.722 nan 8.290 nan 0.000 0.489 24 G N -0.767 108.011 108.800 -0.037 0.000 2.521 24 G HA2 0.746 4.706 3.960 -0.001 0.000 0.323 24 G HA3 0.746 4.706 3.960 -0.001 0.000 0.323 24 G C -1.106 173.768 174.900 -0.043 0.000 1.211 24 G CA -0.260 44.822 45.100 -0.029 0.000 0.979 24 G HN 0.651 nan 8.290 nan 0.000 0.490 25 P HA 0.132 nan 4.420 nan 0.000 0.255 25 P C 1.014 178.308 177.300 -0.009 0.000 1.248 25 P CA 0.142 63.221 63.100 -0.035 0.000 0.807 25 P CB 0.435 32.116 31.700 -0.032 0.000 1.150 26 G N 0.032 108.839 108.800 0.011 0.000 2.653 26 G HA2 0.427 4.386 3.960 -0.001 0.000 0.265 26 G HA3 0.427 4.386 3.960 -0.001 0.000 0.265 26 G C 0.442 175.376 174.900 0.056 0.000 1.237 26 G CA 0.333 45.456 45.100 0.038 0.000 0.946 26 G HN 0.432 nan 8.290 nan 0.000 0.522 27 G N -0.399 108.453 108.800 0.086 0.000 2.697 27 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.240 27 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.240 27 G C -0.279 174.678 174.900 0.096 0.000 1.346 27 G CA -0.019 45.149 45.100 0.113 0.000 0.887 27 G HN 0.917 nan 8.290 nan 0.000 0.569 28 N N 0.639 119.418 118.700 0.132 0.000 2.362 28 N HA 0.604 5.344 4.740 -0.001 0.000 0.298 28 N C 0.462 176.068 175.510 0.160 0.000 1.048 28 N CA 0.260 53.387 53.050 0.129 0.000 0.858 28 N CB 1.818 40.389 38.487 0.140 0.000 1.218 28 N HN 1.151 nan 8.380 nan 0.000 0.488 29 A N 2.495 125.364 122.820 0.083 0.000 2.462 29 A HA 0.405 4.725 4.320 -0.001 0.000 0.243 29 A C -0.294 177.386 177.584 0.159 0.000 1.076 29 A CA -0.242 51.802 52.037 0.011 0.000 0.773 29 A CB 0.185 19.166 19.000 -0.031 0.000 1.010 29 A HN 0.738 nan 8.150 nan 0.000 0.493 30 W N 0.758 122.073 121.300 0.025 0.000 3.083 30 W HA 0.689 5.348 4.660 -0.001 0.000 0.333 30 W C -1.872 174.695 176.519 0.080 0.000 1.217 30 W CA -0.875 56.509 57.345 0.065 0.000 1.170 30 W CB 1.564 31.044 29.460 0.034 0.000 1.437 30 W HN 0.584 nan 8.180 nan 0.000 0.557 31 D N 1.254 121.968 120.400 0.524 0.000 2.591 31 D HA 0.109 4.748 4.640 -0.001 0.000 0.222 31 D C 0.048 176.666 176.300 0.530 0.000 1.360 31 D CA -0.272 53.993 54.000 0.443 0.000 0.967 31 D CB 1.443 42.392 40.800 0.249 0.000 1.456 31 D HN 0.238 nan 8.370 nan 0.000 0.588 32 D N 2.230 123.041 120.400 0.686 0.000 2.269 32 D HA 0.198 4.837 4.640 -0.001 0.000 0.208 32 D C 1.379 177.863 176.300 0.306 0.000 0.963 32 D CA 1.527 55.884 54.000 0.595 0.000 0.864 32 D CB 0.070 41.350 40.800 0.802 0.000 0.936 32 D HN 0.767 nan 8.370 nan 0.000 0.505 33 G N 0.004 108.872 108.800 0.112 0.000 2.548 33 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.208 33 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.208 33 G C -0.421 174.090 174.900 -0.649 0.000 1.308 33 G CA -0.153 44.745 45.100 -0.337 0.000 0.924 33 G HN 0.492 nan 8.290 nan 0.000 0.540 34 S N -0.884 114.296 115.700 -0.866 0.000 2.566 34 S HA 0.935 5.404 4.470 -0.001 0.000 0.298 34 S C -0.657 173.341 174.600 -1.003 0.000 1.083 34 S CA -0.443 57.332 58.200 -0.709 0.000 0.978 34 S CB 2.412 65.327 63.200 -0.476 0.000 1.073 34 S HN 1.141 nan 8.310 nan 0.000 0.491 35 Y N -0.450 119.676 120.300 -0.289 0.000 3.265 35 Y HA 0.539 5.088 4.550 -0.001 0.000 0.285 35 Y C 1.780 177.634 175.900 -0.076 0.000 1.889 35 Y CA -0.427 57.543 58.100 -0.217 0.000 1.021 35 Y CB 0.228 38.541 38.460 -0.244 0.000 1.513 35 Y HN 0.736 nan 8.280 nan 0.000 0.543 36 T N -2.216 112.448 114.554 0.183 0.000 3.054 36 T HA 0.641 4.990 4.350 -0.001 0.000 0.255 36 T C 0.366 175.194 174.700 0.214 0.000 1.035 36 T CA 0.343 62.533 62.100 0.150 0.000 0.941 36 T CB -0.100 68.849 68.868 0.135 0.000 1.026 36 T HN 1.066 nan 8.240 nan 0.000 0.533 37 G N 0.638 109.573 108.800 0.226 0.000 2.315 37 G HA2 0.462 4.422 3.960 -0.001 0.000 0.294 37 G HA3 0.462 4.422 3.960 -0.001 0.000 0.294 37 G C -2.192 172.805 174.900 0.163 0.000 1.300 37 G CA -1.084 44.165 45.100 0.249 0.000 0.843 37 G HN 0.322 nan 8.290 nan 0.000 0.527 38 I N 0.376 121.026 120.570 0.134 0.000 2.436 38 I HA 0.472 4.642 4.170 -0.001 0.000 0.289 38 I C 1.035 177.086 176.117 -0.110 0.000 1.010 38 I CA -0.750 60.569 61.300 0.031 0.000 1.098 38 I CB 2.391 40.494 38.000 0.171 0.000 1.266 38 I HN 0.601 nan 8.210 nan 0.000 0.434 39 R N 2.696 123.043 120.500 -0.255 0.000 2.142 39 R HA 0.257 4.597 4.340 -0.001 0.000 0.204 39 R C 0.208 176.408 176.300 -0.168 0.000 1.059 39 R CA 0.370 56.339 56.100 -0.219 0.000 1.055 39 R CB 0.719 30.848 30.300 -0.286 0.000 0.976 39 R HN 0.617 nan 8.270 nan 0.000 0.483 40 E N 0.256 120.303 120.200 -0.255 0.000 2.372 40 E HA 0.361 4.710 4.350 -0.001 0.000 0.279 40 E C -1.582 174.771 176.600 -0.410 0.000 0.946 40 E CA -0.498 55.728 56.400 -0.290 0.000 0.769 40 E CB 1.885 31.438 29.700 -0.245 0.000 1.230 40 E HN -0.043 nan 8.360 nan 0.000 0.442 41 I N 3.155 123.446 120.570 -0.466 0.000 2.466 41 I HA 0.377 4.547 4.170 -0.001 0.000 0.289 41 I C -0.800 174.995 176.117 -0.538 0.000 1.026 41 I CA -0.878 60.047 61.300 -0.626 0.000 1.078 41 I CB 1.796 39.331 38.000 -0.775 0.000 1.249 41 I HN 0.343 nan 8.210 nan 0.000 0.429 42 N N 7.549 125.921 118.700 -0.546 0.000 2.407 42 N HA 0.657 5.396 4.740 -0.001 0.000 0.277 42 N C -1.210 174.094 175.510 -0.343 0.000 0.995 42 N CA -0.456 52.367 53.050 -0.379 0.000 0.903 42 N CB 2.539 40.845 38.487 -0.301 0.000 1.218 42 N HN 0.371 nan 8.380 nan 0.000 0.487 43 L N -0.656 120.438 121.223 -0.214 0.000 2.397 43 L HA 0.844 5.183 4.340 -0.001 0.000 0.251 43 L C -0.117 176.778 176.870 0.040 0.000 1.064 43 L CA -0.942 53.877 54.840 -0.036 0.000 0.859 43 L CB 1.502 43.601 42.059 0.067 0.000 1.468 43 L HN 0.418 nan 8.230 nan 0.000 0.411 44 S N -0.886 114.927 115.700 0.188 0.000 2.549 44 S HA 0.910 5.379 4.470 -0.001 0.000 0.280 44 S C -1.197 173.644 174.600 0.401 0.000 1.109 44 S CA -0.453 57.916 58.200 0.280 0.000 0.905 44 S CB 1.430 64.802 63.200 0.288 0.000 1.081 44 S HN 1.380 nan 8.310 nan 0.000 0.477 45 H N -0.188 118.910 119.070 0.047 0.000 3.046 45 H HA 0.793 5.348 4.556 -0.002 0.000 0.361 45 H C -0.144 174.689 175.328 -0.826 0.000 1.235 45 H CA -0.554 55.298 56.048 -0.326 0.000 1.146 45 H CB 1.203 30.924 29.762 -0.068 0.000 1.859 45 H HN 0.960 nan 8.280 nan 0.000 0.548 46 G N 1.045 108.971 108.800 -1.457 0.000 3.517 46 G HA2 0.036 3.995 3.960 -0.001 0.000 0.173 46 G HA3 0.036 3.995 3.960 -0.001 0.000 0.173 46 G C -0.229 174.365 174.900 -0.510 0.000 1.340 46 G CA 0.195 44.652 45.100 -1.072 0.000 1.228 46 G HN 0.590 nan 8.290 nan 0.000 0.745 47 D N 1.200 121.406 120.400 -0.324 0.000 2.328 47 D HA 0.547 5.187 4.640 -0.001 0.000 0.226 47 D C 0.747 177.048 176.300 0.003 0.000 1.066 47 D CA 0.784 54.749 54.000 -0.059 0.000 0.861 47 D CB 0.758 41.593 40.800 0.057 0.000 0.912 47 D HN 0.687 nan 8.370 nan 0.000 0.521 48 A N -0.342 122.439 122.820 -0.065 0.000 2.467 48 A HA 0.486 4.806 4.320 -0.001 0.000 0.301 48 A C -1.638 176.028 177.584 0.137 0.000 1.126 48 A CA -0.840 51.267 52.037 0.117 0.000 0.632 48 A CB 0.469 19.626 19.000 0.261 0.000 1.331 48 A HN 0.007 nan 8.150 nan 0.000 0.482 49 I N 1.809 122.549 120.570 0.283 0.000 2.325 49 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 49 I C 1.241 177.656 176.117 0.497 0.000 1.019 49 I CA 0.683 62.192 61.300 0.348 0.000 1.302 49 I CB 0.227 38.403 38.000 0.294 0.000 1.401 49 I HN 0.886 nan 8.210 nan 0.000 0.485 50 G N 5.429 114.621 108.800 0.654 0.000 2.680 50 G HA2 0.325 4.284 3.960 -0.001 0.000 0.224 50 G HA3 0.325 4.284 3.960 -0.001 0.000 0.224 50 G C 0.435 175.518 174.900 0.305 0.000 1.454 50 G CA 0.368 45.762 45.100 0.491 0.000 0.900 50 G HN 0.652 nan 8.290 nan 0.000 0.570 51 A N -0.742 122.238 122.820 0.267 0.000 2.302 51 A HA 0.675 4.994 4.320 -0.001 0.000 0.285 51 A C -1.496 176.242 177.584 0.256 0.000 1.105 51 A CA -0.284 51.859 52.037 0.176 0.000 0.816 51 A CB 0.617 19.662 19.000 0.076 0.000 1.067 51 A HN 0.650 nan 8.150 nan 0.000 0.489 52 F N 1.102 121.057 119.950 0.007 0.000 2.839 52 F HA 0.505 5.031 4.527 -0.001 0.000 0.344 52 F C -0.523 175.220 175.800 -0.095 0.000 1.242 52 F CA 0.066 58.051 58.000 -0.026 0.000 1.091 52 F CB 1.514 40.560 39.000 0.078 0.000 1.374 52 F HN 0.490 nan 8.300 nan 0.000 0.553 53 S N 3.688 118.995 115.700 -0.654 0.000 2.546 53 S HA 0.885 5.354 4.470 -0.001 0.000 0.274 53 S C -1.455 172.705 174.600 -0.733 0.000 1.121 53 S CA -0.774 57.097 58.200 -0.547 0.000 0.887 53 S CB 2.383 65.353 63.200 -0.383 0.000 1.094 53 S HN 0.396 nan 8.310 nan 0.000 0.474 54 V N 2.475 122.039 119.914 -0.582 0.000 2.789 54 V HA 0.554 4.673 4.120 -0.001 0.000 0.311 54 V C -0.902 174.826 176.094 -0.609 0.000 1.073 54 V CA -0.650 61.230 62.300 -0.700 0.000 0.921 54 V CB 1.910 33.205 31.823 -0.879 0.000 1.009 54 V HN 0.819 nan 8.190 nan 0.000 0.426 55 I N 4.024 124.263 120.570 -0.552 0.000 2.328 55 I HA 0.415 4.584 4.170 -0.001 0.000 0.287 55 I C -0.809 175.051 176.117 -0.428 0.000 1.012 55 I CA -0.323 60.747 61.300 -0.384 0.000 1.195 55 I CB 0.808 38.643 38.000 -0.276 0.000 1.350 55 I HN 0.546 nan 8.210 nan 0.000 0.464 56 Y N 3.627 123.783 120.300 -0.241 0.000 2.392 56 Y HA 0.283 4.833 4.550 -0.001 0.000 0.323 56 Y C 0.328 176.080 175.900 -0.246 0.000 1.291 56 Y CA -0.470 57.459 58.100 -0.285 0.000 1.345 56 Y CB 0.724 38.807 38.460 -0.627 0.000 1.320 56 Y HN 0.471 nan 8.280 nan 0.000 0.518 57 D N 0.624 120.964 120.400 -0.099 0.000 2.168 57 D HA 0.413 5.052 4.640 -0.001 0.000 0.246 57 D C -1.764 174.560 176.300 0.040 0.000 1.050 57 D CA -0.446 53.428 54.000 -0.210 0.000 0.857 57 D CB 1.138 41.523 40.800 -0.691 0.000 1.169 57 D HN 0.350 nan 8.370 nan 0.000 0.453 58 L N 3.751 125.025 121.223 0.086 0.000 2.442 58 L HA 0.437 4.776 4.340 -0.001 0.000 0.261 58 L C -0.754 176.172 176.870 0.094 0.000 1.000 58 L CA -0.263 54.646 54.840 0.114 0.000 0.882 58 L CB -0.000 42.135 42.059 0.126 0.000 1.207 58 L HN 0.701 nan 8.230 nan 0.000 0.443 59 N N 3.779 122.537 118.700 0.097 0.000 2.727 59 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 59 N C 0.936 176.514 175.510 0.113 0.000 1.048 59 N CA 0.901 54.009 53.050 0.096 0.000 0.714 59 N CB -1.043 37.480 38.487 0.061 0.000 0.959 59 N HN 1.172 nan 8.380 nan 0.000 0.544 60 G N -2.125 106.770 108.800 0.158 0.000 2.194 60 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.236 60 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.236 60 G C -0.316 174.660 174.900 0.126 0.000 0.987 60 G CA 0.216 45.419 45.100 0.171 0.000 0.635 60 G HN 0.350 nan 8.290 nan 0.000 0.520 61 Q N 0.623 120.479 119.800 0.094 0.000 2.365 61 Q HA 0.497 4.836 4.340 -0.001 0.000 0.269 61 Q C -2.638 173.397 176.000 0.059 0.000 1.061 61 Q CA -1.908 53.940 55.803 0.074 0.000 0.816 61 Q CB 2.928 31.716 28.738 0.084 0.000 1.325 61 Q HN 0.301 nan 8.270 nan 0.000 0.446 62 P HA 0.211 nan 4.420 nan 0.000 0.272 62 P C -0.956 176.398 177.300 0.090 0.000 1.223 62 P CA -0.110 62.989 63.100 -0.002 0.000 0.784 62 P CB 0.538 32.206 31.700 -0.053 0.000 0.923 63 F N 0.907 120.816 119.950 -0.069 0.000 2.562 63 F HA 0.270 4.796 4.527 -0.001 0.000 0.319 63 F C -0.398 175.360 175.800 -0.070 0.000 1.154 63 F CA -0.311 57.669 58.000 -0.034 0.000 0.931 63 F CB 1.457 40.473 39.000 0.026 0.000 1.198 63 F HN 0.063 nan 8.300 nan 0.000 0.444 64 T N 5.180 119.439 114.554 -0.491 0.000 2.752 64 T HA 0.413 4.763 4.350 -0.001 0.000 0.295 64 T C 0.644 175.208 174.700 -0.226 0.000 0.923 64 T CA 0.015 61.918 62.100 -0.329 0.000 1.112 64 T CB 0.596 69.267 68.868 -0.329 0.000 0.884 64 T HN 0.813 nan 8.240 nan 0.000 0.525 65 G N 4.291 113.107 108.800 0.026 0.000 2.599 65 G HA2 0.468 4.427 3.960 -0.001 0.000 0.264 65 G HA3 0.468 4.427 3.960 -0.001 0.000 0.264 65 G C -2.495 172.429 174.900 0.039 0.000 1.200 65 G CA -1.393 43.856 45.100 0.249 0.000 0.896 65 G HN 0.397 nan 8.290 nan 0.000 0.536 66 P HA 0.161 nan 4.420 nan 0.000 0.267 66 P C 0.450 177.415 177.300 -0.558 0.000 1.200 66 P CA 0.031 63.039 63.100 -0.153 0.000 0.772 66 P CB 0.566 32.261 31.700 -0.008 0.000 0.855 67 T N -0.652 113.562 114.554 -0.566 0.000 2.913 67 T HA 0.323 4.672 4.350 -0.001 0.000 0.287 67 T C -0.071 174.067 174.700 -0.937 0.000 1.008 67 T CA -0.467 61.252 62.100 -0.634 0.000 1.067 67 T CB 0.465 69.131 68.868 -0.337 0.000 0.996 67 T HN 0.387 nan 8.240 nan 0.000 0.513 68 H N 1.841 120.728 119.070 -0.304 0.000 2.514 68 H HA 0.249 4.804 4.556 -0.001 0.000 0.226 68 H C -2.151 173.077 175.328 -0.166 0.000 1.421 68 H CA -1.699 54.142 56.048 -0.345 0.000 1.394 68 H CB 0.910 30.244 29.762 -0.714 0.000 1.701 68 H HN 0.566 nan 8.280 nan 0.000 0.515 69 P HA -0.089 nan 4.420 nan 0.000 0.222 69 P C 1.151 178.437 177.300 -0.023 0.000 1.147 69 P CA 1.499 64.567 63.100 -0.054 0.000 0.790 69 P CB 0.846 32.492 31.700 -0.090 0.000 0.780 70 G N 1.124 109.916 108.800 -0.013 0.000 2.575 70 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.267 70 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.267 70 G C -0.187 174.636 174.900 -0.128 0.000 1.264 70 G CA 0.311 45.400 45.100 -0.020 0.000 0.935 70 G HN 0.544 nan 8.290 nan 0.000 0.568 71 N N 0.760 119.356 118.700 -0.173 0.000 2.666 71 N HA 0.291 5.031 4.740 -0.001 0.000 0.253 71 N C -1.156 174.258 175.510 -0.159 0.000 1.621 71 N CA -0.132 52.764 53.050 -0.256 0.000 0.785 71 N CB 0.539 38.669 38.487 -0.594 0.000 1.332 71 N HN 0.434 nan 8.380 nan 0.000 0.514 72 E N 1.348 121.391 120.200 -0.262 0.000 2.873 72 E HA 0.275 4.624 4.350 -0.001 0.000 0.232 72 E C -1.879 174.540 176.600 -0.302 0.000 1.123 72 E CA -1.278 54.846 56.400 -0.460 0.000 0.809 72 E CB 1.696 30.560 29.700 -1.394 0.000 1.366 72 E HN 0.356 nan 8.360 nan 0.000 0.400 73 P HA -0.058 nan 4.420 nan 0.000 0.228 73 P C 0.940 178.240 177.300 -0.001 0.000 1.151 73 P CA 0.725 63.793 63.100 -0.053 0.000 0.770 73 P CB 0.550 32.229 31.700 -0.035 0.000 0.786 74 S N -1.081 114.628 115.700 0.015 0.000 2.478 74 S HA 0.105 4.574 4.470 -0.001 0.000 0.222 74 S C 0.796 175.544 174.600 0.247 0.000 1.008 74 S CA -0.181 58.086 58.200 0.111 0.000 0.928 74 S CB -0.505 62.770 63.200 0.125 0.000 0.781 74 S HN 0.159 nan 8.310 nan 0.000 0.518 75 F N 2.506 122.453 119.950 -0.005 0.000 2.545 75 F HA 0.075 4.601 4.527 -0.001 0.000 0.348 75 F C 0.884 176.645 175.800 -0.066 0.000 1.163 75 F CA -0.285 57.692 58.000 -0.039 0.000 1.331 75 F CB 0.447 39.452 39.000 0.008 0.000 1.138 75 F HN -0.046 nan 8.300 nan 0.000 0.602 76 K N 2.091 122.479 120.400 -0.020 0.000 2.234 76 K HA 0.161 4.480 4.320 -0.001 0.000 0.282 76 K C -0.265 176.363 176.600 0.047 0.000 1.039 76 K CA -0.572 55.685 56.287 -0.049 0.000 0.928 76 K CB 0.917 33.311 32.500 -0.178 0.000 1.039 76 K HN 0.688 nan 8.250 nan 0.000 0.470 77 T N -0.036 114.556 114.554 0.065 0.000 2.910 77 T HA 0.414 4.763 4.350 -0.001 0.000 0.293 77 T C -0.134 174.594 174.700 0.047 0.000 1.015 77 T CA -0.821 61.314 62.100 0.059 0.000 1.094 77 T CB 1.270 70.148 68.868 0.017 0.000 0.968 77 T HN 0.218 nan 8.240 nan 0.000 0.521 78 V N 2.179 122.082 119.914 -0.018 0.000 2.760 78 V HA 0.588 4.707 4.120 -0.001 0.000 0.309 78 V C -0.378 175.623 176.094 -0.156 0.000 1.077 78 V CA -1.034 61.216 62.300 -0.084 0.000 0.910 78 V CB 2.184 33.857 31.823 -0.250 0.000 1.008 78 V HN 1.051 nan 8.190 nan 0.000 0.424 79 K N 4.647 124.974 120.400 -0.122 0.000 2.450 79 K HA 0.640 4.959 4.320 -0.001 0.000 0.257 79 K C -1.385 175.115 176.600 -0.165 0.000 0.953 79 K CA -0.547 55.644 56.287 -0.160 0.000 0.844 79 K CB 1.230 33.662 32.500 -0.115 0.000 1.103 79 K HN 0.679 nan 8.250 nan 0.000 0.429 80 I N 4.243 124.647 120.570 -0.277 0.000 2.337 80 I HA 0.132 4.302 4.170 -0.001 0.000 0.285 80 I C -0.372 175.550 176.117 -0.326 0.000 1.041 80 I CA -0.512 60.572 61.300 -0.360 0.000 1.199 80 I CB 1.675 39.310 38.000 -0.608 0.000 1.370 80 I HN 0.488 nan 8.210 nan 0.000 0.470 81 T N 7.396 121.833 114.554 -0.195 0.000 2.738 81 T HA 0.462 4.812 4.350 -0.001 0.000 0.298 81 T C 0.211 174.864 174.700 -0.079 0.000 0.962 81 T CA -0.407 61.616 62.100 -0.128 0.000 0.972 81 T CB 0.382 69.212 68.868 -0.064 0.000 0.928 81 T HN 0.273 nan 8.240 nan 0.000 0.474 82 L N 2.585 123.765 121.223 -0.071 0.000 2.418 82 L HA 0.349 4.688 4.340 -0.001 0.000 0.265 82 L C 0.908 177.842 176.870 0.106 0.000 1.143 82 L CA -0.787 54.069 54.840 0.026 0.000 0.809 82 L CB 0.481 42.574 42.059 0.056 0.000 1.124 82 L HN 0.506 nan 8.230 nan 0.000 0.456 83 D N 1.803 122.276 120.400 0.121 0.000 2.608 83 D HA 0.058 4.697 4.640 -0.001 0.000 0.224 83 D C -0.366 176.023 176.300 0.150 0.000 1.123 83 D CA -0.249 53.820 54.000 0.116 0.000 1.030 83 D CB -0.381 40.465 40.800 0.077 0.000 1.093 83 D HN 0.183 nan 8.370 nan 0.000 0.497 84 F N 2.720 122.705 119.950 0.059 0.000 2.484 84 F HA 0.279 4.805 4.527 -0.002 0.000 0.360 84 F C -1.071 174.775 175.800 0.077 0.000 1.101 84 F CA -1.597 56.453 58.000 0.084 0.000 1.251 84 F CB 1.050 40.091 39.000 0.068 0.000 1.132 84 F HN 0.208 nan 8.300 nan 0.000 0.570 85 P HA 0.067 nan 4.420 nan 0.000 0.261 85 P C 0.188 177.330 177.300 -0.264 0.000 1.268 85 P CA 0.597 63.000 63.100 -1.161 0.000 0.833 85 P CB 0.013 30.944 31.700 -1.280 0.000 1.231 86 N N 0.545 119.190 118.700 -0.093 0.000 2.149 86 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 86 N C 0.855 176.428 175.510 0.106 0.000 1.019 86 N CA 0.643 53.721 53.050 0.045 0.000 0.857 86 N CB 0.054 38.550 38.487 0.015 0.000 0.997 86 N HN 0.383 nan 8.380 nan 0.000 0.426 87 E N 0.346 120.597 120.200 0.085 0.000 2.175 87 E HA 0.293 4.643 4.350 -0.001 0.000 0.278 87 E C -1.349 175.345 176.600 0.157 0.000 0.969 87 E CA -0.576 55.827 56.400 0.005 0.000 0.796 87 E CB 0.598 30.329 29.700 0.051 0.000 1.104 87 E HN 0.064 nan 8.360 nan 0.000 0.395 88 F N 1.578 121.595 119.950 0.112 0.000 2.654 88 F HA 0.423 4.949 4.527 -0.000 0.000 0.308 88 F C -1.495 174.386 175.800 0.135 0.000 1.108 88 F CA -1.420 56.663 58.000 0.138 0.000 0.957 88 F CB 0.578 39.650 39.000 0.119 0.000 1.309 88 F HN 0.211 nan 8.300 nan 0.000 0.446 89 L N 2.541 123.969 121.223 0.341 0.000 2.499 89 L HA 0.281 4.620 4.340 -0.001 0.000 0.273 89 L C 1.084 178.107 176.870 0.256 0.000 1.195 89 L CA -0.381 54.612 54.840 0.254 0.000 0.882 89 L CB 1.102 43.319 42.059 0.263 0.000 1.133 89 L HN 0.849 nan 8.230 nan 0.000 0.483 90 V N -0.968 119.033 119.914 0.145 0.000 3.477 90 V HA 0.341 4.460 4.120 -0.001 0.000 0.297 90 V C 0.382 176.512 176.094 0.060 0.000 1.433 90 V CA 0.120 62.496 62.300 0.126 0.000 1.052 90 V CB 0.648 32.515 31.823 0.074 0.000 0.895 90 V HN 0.702 nan 8.190 nan 0.000 0.438 91 S N -0.755 114.970 115.700 0.041 0.000 2.578 91 S HA 0.686 5.155 4.470 -0.001 0.000 0.285 91 S C -1.631 172.935 174.600 -0.057 0.000 1.126 91 S CA -0.186 57.998 58.200 -0.027 0.000 0.878 91 S CB 1.980 65.155 63.200 -0.041 0.000 1.091 91 S HN 0.437 nan 8.310 nan 0.000 0.450 92 V N 3.786 123.602 119.914 -0.162 0.000 2.638 92 V HA 0.883 5.002 4.120 -0.001 0.000 0.306 92 V C -0.218 175.672 176.094 -0.340 0.000 1.052 92 V CA -0.245 61.907 62.300 -0.247 0.000 0.885 92 V CB 1.695 33.374 31.823 -0.240 0.000 0.999 92 V HN 1.123 nan 8.190 nan 0.000 0.424 93 S N 2.561 117.966 115.700 -0.492 0.000 2.685 93 S HA 1.045 5.515 4.470 -0.001 0.000 0.282 93 S C -0.289 173.756 174.600 -0.926 0.000 1.159 93 S CA -0.117 57.616 58.200 -0.777 0.000 0.833 93 S CB 2.396 65.276 63.200 -0.533 0.000 1.151 93 S HN 1.616 nan 8.310 nan 0.000 0.485 94 G N -0.518 107.501 108.800 -1.302 0.000 2.364 94 G HA2 0.501 4.460 3.960 -0.001 0.000 0.286 94 G HA3 0.501 4.460 3.960 -0.001 0.000 0.286 94 G C -2.607 171.990 174.900 -0.504 0.000 1.241 94 G CA -0.618 44.069 45.100 -0.689 0.000 0.887 94 G HN 0.670 nan 8.290 nan 0.000 0.484 95 Y N 0.118 120.411 120.300 -0.012 0.000 2.492 95 Y HA 0.658 5.207 4.550 -0.001 0.000 0.346 95 Y C 0.247 176.321 175.900 0.290 0.000 0.997 95 Y CA -0.320 57.872 58.100 0.154 0.000 1.025 95 Y CB 2.748 41.241 38.460 0.056 0.000 1.263 95 Y HN 0.708 nan 8.280 nan 0.000 0.454 96 T N -0.170 114.616 114.554 0.387 0.000 2.812 96 T HA 0.927 5.276 4.350 -0.001 0.000 0.282 96 T C -0.197 174.620 174.700 0.195 0.000 0.990 96 T CA -0.597 61.648 62.100 0.242 0.000 0.960 96 T CB 1.474 70.424 68.868 0.136 0.000 0.948 96 T HN 1.029 nan 8.240 nan 0.000 0.438 97 G N 1.335 110.227 108.800 0.155 0.000 2.559 97 G HA2 0.586 4.545 3.960 -0.001 0.000 0.291 97 G HA3 0.586 4.545 3.960 -0.001 0.000 0.291 97 G C -0.579 174.377 174.900 0.093 0.000 1.424 97 G CA -0.282 44.890 45.100 0.121 0.000 0.786 97 G HN 1.446 nan 8.290 nan 0.000 0.485 98 V N -1.477 118.480 119.914 0.072 0.000 3.003 98 V HA 0.774 4.893 4.120 -0.001 0.000 0.305 98 V C -0.166 175.963 176.094 0.058 0.000 1.078 98 V CA -0.761 61.574 62.300 0.057 0.000 1.083 98 V CB 1.413 33.261 31.823 0.042 0.000 1.039 98 V HN 0.807 nan 8.190 nan 0.000 0.481 99 L N 4.038 125.293 121.223 0.053 0.000 2.319 99 L HA 0.764 5.103 4.340 -0.001 0.000 0.281 99 L C 1.110 177.999 176.870 0.030 0.000 1.005 99 L CA 0.568 55.439 54.840 0.052 0.000 0.828 99 L CB 0.979 43.080 42.059 0.070 0.000 1.227 99 L HN 0.970 nan 8.230 nan 0.000 0.415 100 A N 5.767 128.602 122.820 0.026 0.000 1.896 100 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 100 A C 2.005 179.590 177.584 0.001 0.000 1.206 100 A CA 2.334 54.379 52.037 0.014 0.000 0.647 100 A CB -0.629 18.379 19.000 0.013 0.000 0.828 100 A HN 0.887 nan 8.150 nan 0.000 0.455 101 R N -0.213 120.287 120.500 -0.001 0.000 2.293 101 R HA 0.030 4.369 4.340 -0.001 0.000 0.219 101 R C 1.483 177.749 176.300 -0.056 0.000 1.091 101 R CA 1.540 57.624 56.100 -0.026 0.000 1.004 101 R CB -0.580 29.706 30.300 -0.024 0.000 0.865 101 R HN 0.518 nan 8.270 nan 0.000 0.469 102 L N 0.463 121.663 121.223 -0.040 0.000 2.307 102 L HA 0.232 4.571 4.340 -0.001 0.000 0.211 102 L C 1.131 177.979 176.870 -0.036 0.000 1.099 102 L CA 0.377 55.184 54.840 -0.056 0.000 0.816 102 L CB -0.196 41.849 42.059 -0.023 0.000 0.952 102 L HN 0.344 nan 8.230 nan 0.000 0.455 103 A N 0.873 123.682 122.820 -0.018 0.000 2.596 103 A HA -0.253 4.066 4.320 -0.001 0.000 0.300 103 A C 1.292 178.873 177.584 -0.005 0.000 1.495 103 A CA 1.182 53.213 52.037 -0.010 0.000 0.769 103 A CB -2.012 16.978 19.000 -0.016 0.000 1.047 103 A HN 0.589 nan 8.150 nan 0.000 0.436 104 T N -4.811 109.744 114.554 0.002 0.000 2.959 104 T HA 0.475 4.825 4.350 -0.001 0.000 0.254 104 T C 2.250 176.957 174.700 0.010 0.000 1.003 104 T CA 1.447 63.550 62.100 0.006 0.000 0.950 104 T CB 0.385 69.259 68.868 0.011 0.000 1.090 104 T HN 2.364 nan 8.240 nan 0.000 0.503 105 G N 1.854 110.662 108.800 0.013 0.000 2.189 105 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.267 105 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.267 105 G C 0.030 174.941 174.900 0.018 0.000 0.975 105 G CA 0.358 45.467 45.100 0.015 0.000 0.644 105 G HN 0.623 nan 8.290 nan 0.000 0.537 106 K N 1.058 121.470 120.400 0.020 0.000 2.118 106 K HA 0.473 4.793 4.320 -0.001 0.000 0.254 106 K C -0.081 176.539 176.600 0.033 0.000 0.961 106 K CA -0.746 55.553 56.287 0.021 0.000 0.876 106 K CB 0.976 33.487 32.500 0.017 0.000 1.077 106 K HN 0.170 nan 8.250 nan 0.000 0.440 107 D N 1.061 121.480 120.400 0.032 0.000 2.339 107 D HA 0.282 4.921 4.640 -0.001 0.000 0.245 107 D C 0.225 176.558 176.300 0.054 0.000 1.115 107 D CA -0.205 53.824 54.000 0.049 0.000 0.917 107 D CB 1.210 42.037 40.800 0.046 0.000 1.192 107 D HN 0.257 nan 8.370 nan 0.000 0.428 108 V N -2.228 117.734 119.914 0.081 0.000 3.160 108 V HA 0.456 4.575 4.120 -0.001 0.000 0.310 108 V C -0.462 175.708 176.094 0.126 0.000 1.181 108 V CA -1.107 61.253 62.300 0.099 0.000 1.047 108 V CB 1.916 33.813 31.823 0.124 0.000 1.068 108 V HN 0.252 nan 8.190 nan 0.000 0.441 109 I N 3.181 123.838 120.570 0.145 0.000 2.329 109 I HA 0.391 4.560 4.170 -0.001 0.000 0.295 109 I C 1.390 177.634 176.117 0.212 0.000 1.109 109 I CA 0.085 61.499 61.300 0.191 0.000 1.297 109 I CB 0.620 38.727 38.000 0.180 0.000 1.433 109 I HN 0.733 nan 8.210 nan 0.000 0.509 110 R N 2.788 123.418 120.500 0.217 0.000 2.093 110 R HA 0.076 4.416 4.340 -0.001 0.000 0.224 110 R C 0.783 177.179 176.300 0.159 0.000 1.101 110 R CA 0.454 56.659 56.100 0.174 0.000 0.979 110 R CB 0.075 30.464 30.300 0.149 0.000 0.877 110 R HN 0.571 nan 8.270 nan 0.000 0.441 111 S N -0.722 115.101 115.700 0.205 0.000 2.618 111 S HA 0.650 5.119 4.470 -0.001 0.000 0.277 111 S C -1.923 172.762 174.600 0.141 0.000 1.138 111 S CA -0.676 57.619 58.200 0.157 0.000 0.844 111 S CB 1.129 64.395 63.200 0.111 0.000 1.127 111 S HN -0.032 nan 8.310 nan 0.000 0.474 112 L N 1.948 123.222 121.223 0.085 0.000 2.513 112 L HA 0.672 5.012 4.340 -0.001 0.000 0.261 112 L C -0.923 175.885 176.870 -0.104 0.000 0.945 112 L CA 0.109 54.920 54.840 -0.048 0.000 0.848 112 L CB 2.156 44.258 42.059 0.071 0.000 1.334 112 L HN 0.798 nan 8.230 nan 0.000 0.407 113 T N 3.543 117.889 114.554 -0.346 0.000 2.881 113 T HA 0.636 4.985 4.350 -0.001 0.000 0.290 113 T C -1.121 173.360 174.700 -0.365 0.000 1.000 113 T CA -0.164 61.794 62.100 -0.237 0.000 0.978 113 T CB 0.703 69.455 68.868 -0.194 0.000 0.997 113 T HN 0.140 nan 8.240 nan 0.000 0.443 114 F N 2.658 122.711 119.950 0.172 0.000 2.402 114 F HA 0.520 5.046 4.527 -0.002 0.000 0.355 114 F C 0.483 176.416 175.800 0.221 0.000 1.123 114 F CA -0.920 57.203 58.000 0.206 0.000 1.021 114 F CB 1.461 40.617 39.000 0.260 0.000 1.160 114 F HN 0.192 nan 8.300 nan 0.000 0.451 115 K N 3.107 123.658 120.400 0.251 0.000 2.307 115 K HA 0.502 4.821 4.320 -0.001 0.000 0.263 115 K C -0.217 176.477 176.600 0.157 0.000 0.973 115 K CA -0.389 55.995 56.287 0.161 0.000 0.846 115 K CB 1.237 33.760 32.500 0.038 0.000 1.100 115 K HN 0.787 nan 8.250 nan 0.000 0.438 116 T N -0.284 114.360 114.554 0.150 0.000 2.893 116 T HA 0.177 4.526 4.350 -0.001 0.000 0.279 116 T C 1.146 175.789 174.700 -0.095 0.000 0.991 116 T CA -0.671 61.457 62.100 0.046 0.000 0.950 116 T CB 0.691 69.622 68.868 0.105 0.000 1.223 116 T HN 0.655 nan 8.240 nan 0.000 0.585 117 N N 0.090 118.611 118.700 -0.299 0.000 2.515 117 N HA -0.025 4.714 4.740 -0.001 0.000 0.185 117 N C 0.952 176.349 175.510 -0.189 0.000 1.109 117 N CA 0.274 53.140 53.050 -0.307 0.000 0.903 117 N CB -0.070 38.055 38.487 -0.604 0.000 0.969 117 N HN 0.398 nan 8.380 nan 0.000 0.450 118 K N 0.290 120.607 120.400 -0.138 0.000 2.329 118 K HA 0.148 4.467 4.320 -0.001 0.000 0.198 118 K C 0.596 177.144 176.600 -0.087 0.000 1.085 118 K CA 0.737 56.972 56.287 -0.086 0.000 0.961 118 K CB 0.805 33.277 32.500 -0.047 0.000 0.971 118 K HN 0.543 nan 8.250 nan 0.000 0.502 119 K N -1.207 119.136 120.400 -0.096 0.000 2.670 119 K HA 0.340 4.659 4.320 -0.001 0.000 0.289 119 K C -1.228 175.240 176.600 -0.220 0.000 1.045 119 K CA -0.789 55.381 56.287 -0.195 0.000 0.834 119 K CB 0.906 33.214 32.500 -0.321 0.000 1.531 119 K HN -0.264 nan 8.250 nan 0.000 0.376 120 T N 1.107 115.482 114.554 -0.297 0.000 2.797 120 T HA 0.480 4.829 4.350 -0.001 0.000 0.279 120 T C -1.561 172.946 174.700 -0.321 0.000 0.991 120 T CA -0.443 61.544 62.100 -0.188 0.000 0.979 120 T CB 0.286 69.085 68.868 -0.114 0.000 0.943 120 T HN 0.363 nan 8.240 nan 0.000 0.444 121 Y N 1.533 121.884 120.300 0.085 0.000 2.328 121 Y HA 0.631 5.181 4.550 -0.001 0.000 0.337 121 Y C 0.938 176.805 175.900 -0.055 0.000 0.966 121 Y CA -0.138 58.039 58.100 0.129 0.000 1.136 121 Y CB 1.669 40.325 38.460 0.325 0.000 1.170 121 Y HN 1.097 nan 8.280 nan 0.000 0.470 122 G N 3.354 111.892 108.800 -0.437 0.000 2.409 122 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.421 122 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.421 122 G C -2.982 171.634 174.900 -0.473 0.000 1.259 122 G CA -1.347 43.144 45.100 -1.015 0.000 1.011 122 G HN 0.519 nan 8.290 nan 0.000 0.497 123 P HA 0.483 nan 4.420 nan 0.000 0.271 123 P C -1.324 175.671 177.300 -0.508 0.000 1.218 123 P CA 0.202 63.084 63.100 -0.363 0.000 0.780 123 P CB 0.410 32.005 31.700 -0.175 0.000 0.901 124 Y N 0.354 120.588 120.300 -0.111 0.000 2.409 124 Y HA 0.542 5.091 4.550 -0.002 0.000 0.339 124 Y C 1.412 177.252 175.900 -0.100 0.000 1.033 124 Y CA 0.706 58.618 58.100 -0.313 0.000 1.094 124 Y CB 1.635 39.844 38.460 -0.418 0.000 1.210 124 Y HN 0.922 nan 8.280 nan 0.000 0.456 125 G N 2.134 111.070 108.800 0.227 0.000 2.499 125 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.232 125 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.232 125 G C -1.269 173.664 174.900 0.056 0.000 1.251 125 G CA -0.860 44.335 45.100 0.159 0.000 0.917 125 G HN 0.399 nan 8.290 nan 0.000 0.580 126 K N 1.452 121.852 120.400 -0.001 0.000 2.413 126 K HA 0.403 4.722 4.320 -0.001 0.000 0.257 126 K C -0.337 176.161 176.600 -0.170 0.000 0.946 126 K CA -0.516 55.728 56.287 -0.071 0.000 0.823 126 K CB 1.688 34.155 32.500 -0.055 0.000 1.109 126 K HN 0.646 nan 8.250 nan 0.000 0.427 127 E N 2.865 122.869 120.200 -0.327 0.000 1.999 127 E HA 0.042 4.392 4.350 -0.001 0.000 0.296 127 E C -0.560 175.470 176.600 -0.949 0.000 1.187 127 E CA 0.224 56.115 56.400 -0.847 0.000 1.229 127 E CB 0.216 29.443 29.700 -0.788 0.000 1.131 127 E HN 0.320 nan 8.360 nan 0.000 0.478 128 E N 0.415 120.292 120.200 -0.538 0.000 2.317 128 E HA 0.586 4.935 4.350 -0.001 0.000 0.270 128 E C 0.282 176.924 176.600 0.070 0.000 0.885 128 E CA -0.715 55.558 56.400 -0.212 0.000 0.760 128 E CB 2.233 31.876 29.700 -0.094 0.000 1.227 128 E HN 0.386 nan 8.360 nan 0.000 0.434 129 G N 1.369 110.273 108.800 0.172 0.000 2.501 129 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.213 129 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.213 129 G C -0.721 174.366 174.900 0.311 0.000 1.158 129 G CA -0.540 44.697 45.100 0.229 0.000 1.079 129 G HN 0.455 nan 8.290 nan 0.000 0.586 130 T N 4.616 119.320 114.554 0.251 0.000 2.770 130 T HA 0.665 5.014 4.350 -0.001 0.000 0.283 130 T C -2.287 172.395 174.700 -0.030 0.000 0.988 130 T CA -0.482 61.694 62.100 0.128 0.000 0.957 130 T CB 2.288 71.217 68.868 0.101 0.000 0.930 130 T HN 0.582 nan 8.240 nan 0.000 0.443 131 P HA 0.436 nan 4.420 nan 0.000 0.274 131 P C -1.020 176.129 177.300 -0.252 0.000 1.237 131 P CA -0.451 62.160 63.100 -0.814 0.000 0.793 131 P CB 0.603 31.688 31.700 -1.025 0.000 0.977 132 F N -1.666 118.039 119.950 -0.408 0.000 2.662 132 F HA 0.754 5.281 4.527 -0.001 0.000 0.312 132 F C -1.367 174.187 175.800 -0.409 0.000 1.113 132 F CA -0.968 56.824 58.000 -0.346 0.000 0.951 132 F CB 1.551 40.307 39.000 -0.407 0.000 1.344 132 F HN 0.491 nan 8.300 nan 0.000 0.462 133 S N 1.805 117.306 115.700 -0.331 0.000 2.543 133 S HA 0.660 5.130 4.470 -0.001 0.000 0.274 133 S C -2.203 172.271 174.600 -0.210 0.000 1.149 133 S CA -0.743 57.227 58.200 -0.384 0.000 0.866 133 S CB 1.679 64.704 63.200 -0.292 0.000 1.111 133 S HN 1.407 nan 8.310 nan 0.000 0.457 134 L N 2.722 123.829 121.223 -0.194 0.000 2.457 134 L HA 0.576 4.916 4.340 -0.001 0.000 0.252 134 L C -2.726 174.115 176.870 -0.049 0.000 1.132 134 L CA -1.615 53.192 54.840 -0.055 0.000 0.938 134 L CB 1.332 43.397 42.059 0.009 0.000 1.246 134 L HN 0.557 nan 8.230 nan 0.000 0.476 135 P HA 0.304 nan 4.420 nan 0.000 0.280 135 P C -0.731 176.582 177.300 0.022 0.000 1.244 135 P CA -0.032 63.061 63.100 -0.012 0.000 0.784 135 P CB 1.509 33.203 31.700 -0.011 0.000 0.913 136 I N 2.509 123.099 120.570 0.032 0.000 2.406 136 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 136 I C 1.273 177.430 176.117 0.066 0.000 0.999 136 I CA -0.384 60.949 61.300 0.054 0.000 1.124 136 I CB 2.160 40.197 38.000 0.062 0.000 1.289 136 I HN 0.323 nan 8.210 nan 0.000 0.441 137 E N 3.447 123.683 120.200 0.059 0.000 2.290 137 E HA 0.137 4.486 4.350 -0.001 0.000 0.197 137 E C 0.247 176.882 176.600 0.058 0.000 0.948 137 E CA 0.285 56.719 56.400 0.057 0.000 0.895 137 E CB 0.634 30.360 29.700 0.043 0.000 0.865 137 E HN 0.548 nan 8.360 nan 0.000 0.486 138 N N -0.450 118.280 118.700 0.049 0.000 2.425 138 N HA 0.365 5.104 4.740 -0.001 0.000 0.289 138 N C -0.896 174.629 175.510 0.026 0.000 1.074 138 N CA 0.187 53.257 53.050 0.033 0.000 0.905 138 N CB 1.822 40.324 38.487 0.024 0.000 1.586 138 N HN 0.200 nan 8.380 nan 0.000 0.490 139 G N 1.402 110.205 108.800 0.004 0.000 2.462 139 G HA2 0.044 4.003 3.960 -0.001 0.000 0.685 139 G HA3 0.044 4.003 3.960 -0.001 0.000 0.685 139 G C -1.943 172.958 174.900 0.002 0.000 1.295 139 G CA -0.873 44.228 45.100 0.002 0.000 0.941 139 G HN 0.496 nan 8.290 nan 0.000 0.554 140 L N -0.615 120.618 121.223 0.015 0.000 2.376 140 L HA 0.634 4.974 4.340 -0.001 0.000 0.258 140 L C 0.212 177.119 176.870 0.061 0.000 1.013 140 L CA -1.088 53.775 54.840 0.039 0.000 0.822 140 L CB 2.331 44.403 42.059 0.021 0.000 1.388 140 L HN 0.594 nan 8.230 nan 0.000 0.413 141 I N 2.118 122.723 120.570 0.059 0.000 2.416 141 I HA 0.084 4.253 4.170 -0.001 0.000 0.288 141 I C 0.796 176.968 176.117 0.091 0.000 1.051 141 I CA -0.141 61.168 61.300 0.015 0.000 1.375 141 I CB 1.284 39.196 38.000 -0.147 0.000 1.407 141 I HN 0.442 nan 8.210 nan 0.000 0.516 142 V N 2.437 122.430 119.914 0.132 0.000 3.346 142 V HA 0.639 4.758 4.120 -0.001 0.000 0.309 142 V C 0.397 176.638 176.094 0.244 0.000 1.457 142 V CA -0.055 62.361 62.300 0.193 0.000 1.069 142 V CB 0.034 31.930 31.823 0.122 0.000 0.944 142 V HN 0.825 nan 8.190 nan 0.000 0.449 143 G N -0.339 108.618 108.800 0.261 0.000 2.596 143 G HA2 0.581 4.540 3.960 -0.001 0.000 0.296 143 G HA3 0.581 4.540 3.960 -0.001 0.000 0.296 143 G C -1.844 173.325 174.900 0.448 0.000 1.513 143 G CA -0.564 44.775 45.100 0.398 0.000 0.851 143 G HN 0.039 nan 8.290 nan 0.000 0.548 144 F N 0.745 121.218 119.950 0.870 0.000 2.522 144 F HA 0.777 5.303 4.527 -0.001 0.000 0.324 144 F C 0.605 176.796 175.800 0.652 0.000 1.077 144 F CA -0.526 57.965 58.000 0.819 0.000 0.944 144 F CB 2.826 42.462 39.000 1.060 0.000 1.175 144 F HN 0.664 nan 8.300 nan 0.000 0.468 145 K N 0.829 121.417 120.400 0.313 0.000 2.522 145 K HA 0.976 5.296 4.320 -0.001 0.000 0.275 145 K C -0.821 175.116 176.600 -1.105 0.000 1.006 145 K CA -1.066 55.026 56.287 -0.326 0.000 0.890 145 K CB 2.540 34.946 32.500 -0.157 0.000 1.475 145 K HN 0.826 nan 8.250 nan 0.000 0.441 146 G N 0.302 108.100 108.800 -1.671 0.000 2.392 146 G HA2 0.349 4.308 3.960 -0.001 0.000 0.260 146 G HA3 0.349 4.308 3.960 -0.001 0.000 0.260 146 G C -1.772 172.387 174.900 -1.235 0.000 1.226 146 G CA -1.070 43.213 45.100 -1.362 0.000 0.913 146 G HN 0.529 nan 8.290 nan 0.000 0.483 147 R N -0.634 119.479 120.500 -0.644 0.000 2.604 147 R HA 0.747 5.086 4.340 -0.001 0.000 0.281 147 R C -1.447 174.981 176.300 0.212 0.000 1.020 147 R CA -0.672 55.324 56.100 -0.174 0.000 0.899 147 R CB 2.303 32.538 30.300 -0.107 0.000 1.205 147 R HN 0.505 nan 8.270 nan 0.000 0.450 148 S N -0.135 115.793 115.700 0.379 0.000 2.546 148 S HA 0.737 5.206 4.470 -0.001 0.000 0.274 148 S C -0.398 174.339 174.600 0.227 0.000 1.121 148 S CA -0.596 57.813 58.200 0.349 0.000 0.887 148 S CB 2.229 65.679 63.200 0.416 0.000 1.094 148 S HN 0.828 nan 8.310 nan 0.000 0.474 149 G N 0.602 109.519 108.800 0.195 0.000 3.088 149 G HA2 0.443 4.402 3.960 -0.001 0.000 0.197 149 G HA3 0.443 4.402 3.960 -0.001 0.000 0.197 149 G C 0.001 174.974 174.900 0.122 0.000 1.611 149 G CA -0.225 44.976 45.100 0.168 0.000 0.771 149 G HN 0.511 nan 8.290 nan 0.000 0.789 150 F N 0.898 120.874 119.950 0.044 0.000 2.293 150 F HA 0.245 4.771 4.527 -0.001 0.000 0.297 150 F C 1.402 177.207 175.800 0.008 0.000 1.089 150 F CA 1.055 59.055 58.000 -0.000 0.000 1.377 150 F CB 0.143 39.131 39.000 -0.019 0.000 1.051 150 F HN 0.193 nan 8.300 nan 0.000 0.511 151 V N -3.597 116.477 119.914 0.267 0.000 3.119 151 V HA 0.568 4.687 4.120 -0.001 0.000 0.311 151 V C -0.352 175.893 176.094 0.253 0.000 1.259 151 V CA -1.373 61.080 62.300 0.255 0.000 1.067 151 V CB 1.520 33.524 31.823 0.301 0.000 1.123 151 V HN -0.367 nan 8.190 nan 0.000 0.463 152 V N 2.175 122.250 119.914 0.270 0.000 2.387 152 V HA 0.204 4.323 4.120 -0.001 0.000 0.260 152 V C 0.948 177.152 176.094 0.184 0.000 1.054 152 V CA 0.315 62.768 62.300 0.255 0.000 0.967 152 V CB -0.085 31.881 31.823 0.238 0.000 1.036 152 V HN 0.960 nan 8.190 nan 0.000 0.481 153 D N 3.551 124.042 120.400 0.152 0.000 2.123 153 D HA 0.124 4.763 4.640 -0.001 0.000 0.200 153 D C 0.712 177.024 176.300 0.020 0.000 0.976 153 D CA 1.422 55.475 54.000 0.088 0.000 0.831 153 D CB 0.726 41.570 40.800 0.073 0.000 0.974 153 D HN 0.664 nan 8.370 nan 0.000 0.469 154 A N -0.024 122.776 122.820 -0.034 0.000 2.609 154 A HA 0.684 5.004 4.320 -0.001 0.000 0.291 154 A C -1.499 175.961 177.584 -0.207 0.000 1.096 154 A CA -0.549 51.411 52.037 -0.128 0.000 0.684 154 A CB 2.075 20.969 19.000 -0.176 0.000 1.282 154 A HN 0.098 nan 8.150 nan 0.000 0.412 155 I N -0.233 120.190 120.570 -0.245 0.000 2.827 155 I HA 0.736 4.906 4.170 -0.001 0.000 0.298 155 I C -0.092 175.787 176.117 -0.397 0.000 1.235 155 I CA -0.222 60.890 61.300 -0.313 0.000 1.021 155 I CB 2.359 40.253 38.000 -0.176 0.000 1.259 155 I HN 1.108 nan 8.210 nan 0.000 0.427 156 G N 4.465 112.936 108.800 -0.549 0.000 2.708 156 G HA2 0.729 4.688 3.960 -0.001 0.000 0.289 156 G HA3 0.729 4.688 3.960 -0.001 0.000 0.289 156 G C -2.033 172.449 174.900 -0.695 0.000 1.416 156 G CA -0.563 44.147 45.100 -0.651 0.000 0.829 156 G HN 0.428 nan 8.290 nan 0.000 0.480 157 F N -1.114 118.884 119.950 0.080 0.000 2.588 157 F HA 0.493 5.019 4.527 -0.001 0.000 0.310 157 F C -0.280 175.459 175.800 -0.100 0.000 1.082 157 F CA -1.004 57.005 58.000 0.014 0.000 0.929 157 F CB 2.347 41.390 39.000 0.073 0.000 1.254 157 F HN 0.349 nan 8.300 nan 0.000 0.455 158 H N 2.302 121.486 119.070 0.191 0.000 2.489 158 H HA 0.661 5.216 4.556 -0.001 0.000 0.322 158 H C -0.713 174.674 175.328 0.099 0.000 1.091 158 H CA -0.314 55.797 56.048 0.104 0.000 1.291 158 H CB 1.120 30.919 29.762 0.063 0.000 1.436 158 H HN 0.371 nan 8.280 nan 0.000 0.480 159 L N 1.843 123.174 121.223 0.180 0.000 2.354 159 L HA 0.629 4.968 4.340 -0.001 0.000 0.269 159 L C -0.090 176.834 176.870 0.090 0.000 1.005 159 L CA -0.698 54.216 54.840 0.123 0.000 0.819 159 L CB 2.015 44.139 42.059 0.109 0.000 1.311 159 L HN 0.536 nan 8.230 nan 0.000 0.423 160 S N 1.054 116.794 115.700 0.065 0.000 2.547 160 S HA 0.635 5.104 4.470 -0.001 0.000 0.270 160 S C -0.850 173.764 174.600 0.023 0.000 1.150 160 S CA -0.626 57.599 58.200 0.041 0.000 0.850 160 S CB 1.309 64.530 63.200 0.035 0.000 1.118 160 S HN 0.490 nan 8.310 nan 0.000 0.461 161 L N 0.000 121.229 121.223 0.011 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 161 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 161 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502