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 2r56_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LSASVGDRVT ITcRASQGIS SRLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTE FTLTISSLQP EDFATYYcQQ YHSYPWTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.337 176.300 0.061 0.000 2.045 1 D CA 0.000 54.037 54.000 0.061 0.000 0.868 1 D CB 0.000 40.836 40.800 0.060 0.000 0.688 2 I N 1.298 121.908 120.570 0.067 0.000 2.416 2 I HA 0.248 4.424 4.170 0.010 0.000 0.288 2 I C 0.027 176.175 176.117 0.051 0.000 1.051 2 I CA -0.599 60.734 61.300 0.055 0.000 1.375 2 I CB 0.816 38.847 38.000 0.052 0.000 1.407 2 I HN 0.041 nan 8.210 nan 0.000 0.516 3 V N 7.497 127.439 119.914 0.047 0.000 2.364 3 V HA 0.294 4.420 4.120 0.010 0.000 0.272 3 V C 0.335 176.458 176.094 0.047 0.000 1.036 3 V CA -0.562 61.769 62.300 0.053 0.000 0.880 3 V CB 1.176 33.031 31.823 0.054 0.000 0.991 3 V HN 0.568 nan 8.190 nan 0.000 0.460 4 M N 4.076 123.706 119.600 0.050 0.000 2.113 4 M HA 0.404 4.890 4.480 0.010 0.000 0.352 4 M C -0.026 176.317 176.300 0.072 0.000 1.170 4 M CA -0.100 55.225 55.300 0.040 0.000 1.053 4 M CB 0.982 33.585 32.600 0.004 0.000 1.601 4 M HN 0.539 nan 8.290 nan 0.000 0.459 5 T N 3.413 118.013 114.554 0.077 0.000 2.791 5 T HA 0.465 4.821 4.350 0.010 0.000 0.288 5 T C 0.062 174.828 174.700 0.111 0.000 0.999 5 T CA -0.605 61.550 62.100 0.090 0.000 0.952 5 T CB 1.583 70.498 68.868 0.078 0.000 0.938 5 T HN 0.518 nan 8.240 nan 0.000 0.444 6 Q N 1.471 121.347 119.800 0.126 0.000 2.212 6 Q HA 0.717 5.062 4.340 0.010 0.000 0.238 6 Q C -0.496 175.586 176.000 0.137 0.000 0.955 6 Q CA -0.586 55.314 55.803 0.163 0.000 0.906 6 Q CB 1.401 30.250 28.738 0.185 0.000 1.215 6 Q HN 0.650 nan 8.270 nan 0.000 0.478 7 S N 1.147 116.935 115.700 0.148 0.000 2.570 7 S HA 0.440 4.916 4.470 0.010 0.000 0.286 7 S C -2.799 171.856 174.600 0.092 0.000 1.143 7 S CA -1.073 57.190 58.200 0.104 0.000 0.921 7 S CB 1.316 64.569 63.200 0.089 0.000 1.108 7 S HN 0.400 nan 8.310 nan 0.000 0.456 8 P HA 0.312 nan 4.420 nan 0.000 0.278 8 P C 0.462 177.806 177.300 0.073 0.000 1.266 8 P CA -0.496 62.642 63.100 0.063 0.000 0.807 8 P CB 0.728 32.457 31.700 0.049 0.000 1.094 9 S N -0.873 114.868 115.700 0.067 0.000 2.428 9 S HA 0.013 4.489 4.470 0.010 0.000 0.230 9 S C 0.997 175.637 174.600 0.067 0.000 1.014 9 S CA 0.517 58.756 58.200 0.066 0.000 0.957 9 S CB -0.654 62.583 63.200 0.061 0.000 0.784 9 S HN 0.748 nan 8.310 nan 0.000 0.499 10 S N -0.029 115.713 115.700 0.071 0.000 2.536 10 S HA 0.764 5.239 4.470 0.010 0.000 0.271 10 S C -1.313 173.336 174.600 0.081 0.000 1.134 10 S CA -0.913 57.338 58.200 0.086 0.000 0.897 10 S CB 1.983 65.236 63.200 0.088 0.000 1.094 10 S HN 0.315 nan 8.310 nan 0.000 0.473 11 L N 1.292 122.573 121.223 0.096 0.000 2.424 11 L HA 0.858 5.204 4.340 0.010 0.000 0.258 11 L C -1.257 175.676 176.870 0.105 0.000 0.995 11 L CA -0.013 54.875 54.840 0.080 0.000 0.821 11 L CB 2.417 44.506 42.059 0.050 0.000 1.383 11 L HN 0.862 nan 8.230 nan 0.000 0.410 12 S N 2.396 118.150 115.700 0.090 0.000 2.605 12 S HA 0.932 5.408 4.470 0.010 0.000 0.308 12 S C -1.002 173.640 174.600 0.071 0.000 1.113 12 S CA -0.301 57.965 58.200 0.110 0.000 1.049 12 S CB 1.563 64.844 63.200 0.135 0.000 1.001 12 S HN 0.876 nan 8.310 nan 0.000 0.480 13 A N 2.346 125.200 122.820 0.057 0.000 2.449 13 A HA 0.814 5.140 4.320 0.010 0.000 0.302 13 A C -0.224 177.362 177.584 0.002 0.000 1.048 13 A CA -0.746 51.303 52.037 0.019 0.000 0.708 13 A CB 1.244 20.241 19.000 -0.005 0.000 1.274 13 A HN 0.604 nan 8.150 nan 0.000 0.410 14 S N 0.387 116.078 115.700 -0.014 0.000 2.564 14 S HA 0.289 4.765 4.470 0.010 0.000 0.278 14 S C 0.557 175.132 174.600 -0.041 0.000 1.333 14 S CA -0.252 57.927 58.200 -0.035 0.000 1.048 14 S CB 1.297 64.477 63.200 -0.032 0.000 0.900 14 S HN 1.601 nan 8.310 nan 0.000 0.505 15 V N 3.897 123.780 119.914 -0.051 0.000 2.506 15 V HA 0.427 4.552 4.120 0.010 0.000 0.296 15 V C 1.109 177.175 176.094 -0.047 0.000 1.004 15 V CA 1.800 64.072 62.300 -0.047 0.000 1.150 15 V CB -0.409 31.384 31.823 -0.049 0.000 0.911 15 V HN 1.218 nan 8.190 nan 0.000 0.476 16 G N 4.863 113.631 108.800 -0.053 0.000 2.796 16 G HA2 -0.182 3.784 3.960 0.010 0.000 0.198 16 G HA3 -0.182 3.784 3.960 0.010 0.000 0.198 16 G C -0.154 174.709 174.900 -0.062 0.000 1.062 16 G CA 0.116 45.184 45.100 -0.055 0.000 0.752 16 G HN 1.218 nan 8.290 nan 0.000 0.487 17 D N 1.073 121.438 120.400 -0.058 0.000 2.360 17 D HA 0.482 5.128 4.640 0.010 0.000 0.242 17 D C 0.772 177.021 176.300 -0.084 0.000 1.184 17 D CA -0.191 53.772 54.000 -0.061 0.000 0.930 17 D CB 0.320 41.092 40.800 -0.047 0.000 1.161 17 D HN 0.838 nan 8.370 nan 0.000 0.447 18 R N -0.280 120.167 120.500 -0.087 0.000 2.349 18 R HA 0.526 4.872 4.340 0.010 0.000 0.299 18 R C -0.474 175.758 176.300 -0.114 0.000 1.027 18 R CA -1.049 54.982 56.100 -0.115 0.000 0.958 18 R CB 0.990 31.226 30.300 -0.106 0.000 1.047 18 R HN 0.439 nan 8.270 nan 0.000 0.468 19 V N -0.285 119.539 119.914 -0.150 0.000 2.769 19 V HA 0.707 4.833 4.120 0.010 0.000 0.312 19 V C -0.673 175.316 176.094 -0.174 0.000 1.058 19 V CA -0.529 61.684 62.300 -0.145 0.000 0.952 19 V CB 2.079 33.807 31.823 -0.158 0.000 1.019 19 V HN 0.883 nan 8.190 nan 0.000 0.445 20 T N 5.243 119.710 114.554 -0.144 0.000 2.928 20 T HA 0.654 5.010 4.350 0.010 0.000 0.296 20 T C -0.572 174.053 174.700 -0.126 0.000 1.000 20 T CA -0.118 61.892 62.100 -0.150 0.000 0.989 20 T CB 1.050 69.856 68.868 -0.102 0.000 1.005 20 T HN 0.702 nan 8.240 nan 0.000 0.442 21 I N 2.588 123.053 120.570 -0.174 0.000 2.441 21 I HA 0.459 4.635 4.170 0.010 0.000 0.295 21 I C 0.296 176.429 176.117 0.025 0.000 0.994 21 I CA -0.773 60.481 61.300 -0.075 0.000 1.144 21 I CB 2.119 40.059 38.000 -0.100 0.000 1.314 21 I HN 0.487 nan 8.210 nan 0.000 0.445 22 T N 3.698 118.337 114.554 0.143 0.000 2.925 22 T HA 0.422 4.778 4.350 0.010 0.000 0.285 22 T C -0.875 174.035 174.700 0.350 0.000 1.021 22 T CA -0.508 61.727 62.100 0.226 0.000 1.042 22 T CB 1.808 70.755 68.868 0.133 0.000 1.037 22 T HN 0.691 nan 8.240 nan 0.000 0.481 23 c N 2.890 121.721 118.600 0.386 0.000 2.551 23 c HA 0.690 5.266 4.570 0.010 0.000 0.332 23 c C -1.034 173.205 174.090 0.249 0.000 1.139 23 c CA -0.671 55.832 56.329 0.290 0.000 1.328 23 c CB 0.228 42.861 42.510 0.204 0.000 1.903 23 c HN 0.971 nan 8.230 nan 0.000 0.459 24 R N 3.676 124.275 120.500 0.165 0.000 2.599 24 R HA 0.763 5.109 4.340 0.010 0.000 0.295 24 R C -0.389 175.976 176.300 0.109 0.000 0.963 24 R CA -0.305 55.883 56.100 0.146 0.000 0.883 24 R CB 2.040 32.398 30.300 0.096 0.000 1.171 24 R HN 0.856 nan 8.270 nan 0.000 0.450 25 A N 0.810 123.700 122.820 0.117 0.000 2.295 25 A HA 0.253 4.579 4.320 0.010 0.000 0.318 25 A C 1.003 178.617 177.584 0.050 0.000 1.134 25 A CA -0.482 51.594 52.037 0.065 0.000 0.827 25 A CB 1.040 20.077 19.000 0.060 0.000 1.136 25 A HN 0.864 nan 8.150 nan 0.000 0.493 26 S N 0.253 115.976 115.700 0.039 0.000 2.555 26 S HA 0.100 4.576 4.470 0.010 0.000 0.230 26 S C 0.451 175.069 174.600 0.030 0.000 0.978 26 S CA 0.913 59.135 58.200 0.036 0.000 0.934 26 S CB -0.633 62.590 63.200 0.039 0.000 0.766 26 S HN 1.050 nan 8.310 nan 0.000 0.533 27 Q N -1.642 118.173 119.800 0.024 0.000 2.756 27 Q HA 0.560 4.906 4.340 0.010 0.000 0.295 27 Q C -0.305 175.686 176.000 -0.014 0.000 0.903 27 Q CA -0.922 54.888 55.803 0.011 0.000 0.768 27 Q CB 0.302 29.054 28.738 0.023 0.000 1.472 27 Q HN 0.117 nan 8.270 nan 0.000 0.416 28 G N 0.997 109.772 108.800 -0.042 0.000 2.380 28 G HA2 0.398 4.364 3.960 0.010 0.000 0.242 28 G HA3 0.398 4.364 3.960 0.010 0.000 0.242 28 G C 0.401 175.147 174.900 -0.256 0.000 1.298 28 G CA -0.164 44.881 45.100 -0.092 0.000 0.878 28 G HN 0.831 nan 8.290 nan 0.000 0.542 29 I N 0.110 120.521 120.570 -0.265 0.000 3.621 29 I HA 0.418 4.594 4.170 0.010 0.000 0.325 29 I C 0.658 176.523 176.117 -0.420 0.000 1.554 29 I CA -0.020 60.956 61.300 -0.541 0.000 1.053 29 I CB -0.033 37.793 38.000 -0.290 0.000 1.302 29 I HN 0.736 nan 8.210 nan 0.000 0.518 30 S N 2.806 118.349 115.700 -0.262 0.000 3.961 30 S HA -0.288 4.188 4.470 0.010 0.000 0.627 30 S C 0.885 175.519 174.600 0.058 0.000 2.148 30 S CA 1.860 60.002 58.200 -0.096 0.000 4.099 30 S CB -1.578 61.564 63.200 -0.097 0.000 0.219 30 S HN 1.275 nan 8.310 nan 0.000 0.744 31 S N 0.543 116.245 115.700 0.003 0.000 2.664 31 S HA 0.458 4.934 4.470 0.010 0.000 0.245 31 S C 0.181 174.669 174.600 -0.188 0.000 1.019 31 S CA -0.415 57.823 58.200 0.063 0.000 0.996 31 S CB 0.012 63.258 63.200 0.077 0.000 0.878 31 S HN 0.651 nan 8.310 nan 0.000 0.493 32 R N 1.590 121.837 120.500 -0.420 0.000 3.266 32 R HA 0.510 4.856 4.340 0.010 0.000 0.224 32 R C -0.974 174.678 176.300 -1.080 0.000 1.525 32 R CA -0.105 55.420 56.100 -0.957 0.000 1.364 32 R CB -0.009 29.583 30.300 -1.181 0.000 1.276 32 R HN 0.413 nan 8.270 nan 0.000 0.660 33 L N 0.444 121.234 121.223 -0.723 0.000 2.422 33 L HA 0.766 5.112 4.340 0.010 0.000 0.264 33 L C -1.365 175.297 176.870 -0.345 0.000 0.984 33 L CA -0.513 53.912 54.840 -0.691 0.000 0.819 33 L CB 1.988 43.332 42.059 -1.191 0.000 1.330 33 L HN 0.426 nan 8.230 nan 0.000 0.410 34 A N 2.916 125.506 122.820 -0.384 0.000 2.423 34 A HA 0.817 5.143 4.320 0.010 0.000 0.304 34 A C -2.294 174.924 177.584 -0.609 0.000 1.104 34 A CA -0.454 51.374 52.037 -0.348 0.000 0.757 34 A CB 1.091 19.890 19.000 -0.336 0.000 1.313 34 A HN 0.720 nan 8.150 nan 0.000 0.423 35 W N 0.320 121.429 121.300 -0.318 0.000 2.538 35 W HA 0.647 5.313 4.660 0.009 0.000 0.322 35 W C -1.269 175.085 176.519 -0.275 0.000 1.028 35 W CA 0.037 57.291 57.345 -0.151 0.000 1.228 35 W CB 1.449 30.912 29.460 0.005 0.000 1.356 35 W HN 0.612 nan 8.180 nan 0.000 0.452 36 Y N 1.274 121.792 120.300 0.363 0.000 2.509 36 Y HA 0.455 5.011 4.550 0.010 0.000 0.341 36 Y C 0.040 176.038 175.900 0.163 0.000 1.038 36 Y CA -1.319 56.915 58.100 0.223 0.000 1.089 36 Y CB 2.010 40.590 38.460 0.199 0.000 1.241 36 Y HN 0.299 nan 8.280 nan 0.000 0.468 37 Q N 2.444 122.333 119.800 0.149 0.000 2.340 37 Q HA 0.398 4.743 4.340 0.010 0.000 0.268 37 Q C -1.652 174.284 176.000 -0.106 0.000 1.031 37 Q CA -0.815 54.878 55.803 -0.183 0.000 0.804 37 Q CB 1.938 30.495 28.738 -0.301 0.000 1.286 37 Q HN 0.800 nan 8.270 nan 0.000 0.448 38 Q N 3.386 123.093 119.800 -0.155 0.000 2.323 38 Q HA 0.437 4.782 4.340 0.010 0.000 0.271 38 Q C -1.632 174.266 176.000 -0.170 0.000 1.048 38 Q CA -0.563 55.188 55.803 -0.087 0.000 0.792 38 Q CB 1.819 30.581 28.738 0.039 0.000 1.280 38 Q HN 0.566 nan 8.270 nan 0.000 0.441 39 K N 3.308 123.619 120.400 -0.148 0.000 2.267 39 K HA 0.524 4.850 4.320 0.010 0.000 0.246 39 K C -2.616 173.933 176.600 -0.084 0.000 0.954 39 K CA -2.161 54.019 56.287 -0.177 0.000 0.824 39 K CB 1.594 34.007 32.500 -0.146 0.000 1.167 39 K HN 0.406 nan 8.250 nan 0.000 0.431 40 P HA -0.117 nan 4.420 nan 0.000 0.257 40 P C 0.433 177.737 177.300 0.006 0.000 1.162 40 P CA 1.240 64.346 63.100 0.010 0.000 0.762 40 P CB 0.127 31.869 31.700 0.071 0.000 0.753 41 G N 2.261 111.060 108.800 -0.001 0.000 2.180 41 G HA2 -0.309 3.657 3.960 0.010 0.000 0.263 41 G HA3 -0.309 3.657 3.960 0.010 0.000 0.263 41 G C 0.110 175.001 174.900 -0.015 0.000 0.989 41 G CA 0.354 45.450 45.100 -0.006 0.000 0.692 41 G HN 0.528 nan 8.290 nan 0.000 0.526 42 K N -0.324 120.061 120.400 -0.025 0.000 2.258 42 K HA 0.771 5.096 4.320 0.010 0.000 0.236 42 K C 0.354 176.929 176.600 -0.042 0.000 1.008 42 K CA -0.381 55.889 56.287 -0.029 0.000 0.869 42 K CB 1.626 34.108 32.500 -0.029 0.000 1.171 42 K HN 0.418 nan 8.250 nan 0.000 0.447 43 A N 2.316 125.113 122.820 -0.039 0.000 2.409 43 A HA 0.317 4.643 4.320 0.010 0.000 0.267 43 A C -2.233 175.324 177.584 -0.045 0.000 1.127 43 A CA -1.145 50.864 52.037 -0.046 0.000 0.795 43 A CB -0.528 18.451 19.000 -0.035 0.000 1.061 43 A HN 0.367 nan 8.150 nan 0.000 0.502 44 P HA 0.170 nan 4.420 nan 0.000 0.268 44 P C -0.519 176.792 177.300 0.019 0.000 1.208 44 P CA 0.269 63.349 63.100 -0.035 0.000 0.777 44 P CB 0.439 32.082 31.700 -0.096 0.000 0.875 45 K N 1.547 121.985 120.400 0.064 0.000 2.324 45 K HA 0.425 4.751 4.320 0.010 0.000 0.253 45 K C -0.835 175.870 176.600 0.174 0.000 0.932 45 K CA -0.951 55.381 56.287 0.074 0.000 0.799 45 K CB 1.614 34.108 32.500 -0.010 0.000 1.154 45 K HN 0.364 nan 8.250 nan 0.000 0.425 46 L N 5.907 127.228 121.223 0.164 0.000 2.313 46 L HA 0.180 4.525 4.340 0.010 0.000 0.282 46 L C 0.060 176.919 176.870 -0.018 0.000 1.092 46 L CA 0.232 55.118 54.840 0.076 0.000 0.831 46 L CB 0.441 42.539 42.059 0.064 0.000 1.159 46 L HN 0.813 nan 8.230 nan 0.000 0.442 47 L N 5.707 126.899 121.223 -0.053 0.000 2.349 47 L HA 0.275 4.620 4.340 0.010 0.000 0.200 47 L C 0.130 177.027 176.870 0.046 0.000 1.064 47 L CA 0.290 55.096 54.840 -0.057 0.000 0.821 47 L CB 0.338 42.322 42.059 -0.124 0.000 1.027 47 L HN 0.466 nan 8.230 nan 0.000 0.476 48 I N -0.636 119.998 120.570 0.107 0.000 2.686 48 I HA 0.341 4.516 4.170 0.010 0.000 0.295 48 I C -1.077 175.144 176.117 0.172 0.000 1.114 48 I CA -0.697 60.700 61.300 0.163 0.000 1.038 48 I CB 1.948 40.114 38.000 0.276 0.000 1.238 48 I HN 0.022 nan 8.210 nan 0.000 0.420 49 Y N 1.716 122.019 120.300 0.005 0.000 2.644 49 Y HA 0.764 5.319 4.550 0.009 0.000 0.338 49 Y C 0.520 176.455 175.900 0.057 0.000 1.119 49 Y CA -1.402 56.690 58.100 -0.013 0.000 1.060 49 Y CB 0.909 39.325 38.460 -0.073 0.000 1.294 49 Y HN 0.752 nan 8.280 nan 0.000 0.472 50 A N 0.536 123.484 122.820 0.213 0.000 2.799 50 A HA 0.039 4.365 4.320 0.010 0.000 0.287 50 A C 1.686 179.261 177.584 -0.014 0.000 1.484 50 A CA 2.599 54.680 52.037 0.073 0.000 0.813 50 A CB -2.243 16.760 19.000 0.004 0.000 1.009 50 A HN 2.799 nan 8.150 nan 0.000 0.545 51 A N -3.314 119.506 122.820 0.001 0.000 3.292 51 A HA -0.250 4.076 4.320 0.010 0.000 0.241 51 A C 2.145 179.823 177.584 0.156 0.000 0.569 51 A CA 2.828 54.939 52.037 0.123 0.000 1.149 51 A CB -2.236 16.924 19.000 0.267 0.000 1.321 51 A HN 2.495 nan 8.150 nan 0.000 0.679 52 S N -2.128 113.585 115.700 0.021 0.000 2.817 52 S HA 0.532 5.008 4.470 0.010 0.000 0.262 52 S C 0.201 174.726 174.600 -0.124 0.000 1.051 52 S CA 0.844 59.039 58.200 -0.009 0.000 1.185 52 S CB 0.169 63.374 63.200 0.008 0.000 1.152 52 S HN 0.957 nan 8.310 nan 0.000 0.653 53 S N 2.635 118.140 115.700 -0.326 0.000 2.499 53 S HA 0.516 4.991 4.470 0.010 0.000 0.275 53 S C -0.499 173.859 174.600 -0.403 0.000 1.257 53 S CA -0.466 57.420 58.200 -0.525 0.000 1.050 53 S CB 0.883 63.394 63.200 -1.148 0.000 0.937 53 S HN 0.520 nan 8.310 nan 0.000 0.490 54 L N 4.698 125.836 121.223 -0.142 0.000 2.265 54 L HA 0.400 4.746 4.340 0.010 0.000 0.288 54 L C 0.108 177.057 176.870 0.130 0.000 1.058 54 L CA -0.336 54.511 54.840 0.013 0.000 0.809 54 L CB 0.915 42.993 42.059 0.032 0.000 1.179 54 L HN 0.611 nan 8.230 nan 0.000 0.429 55 Q N 3.441 123.364 119.800 0.205 0.000 2.386 55 Q HA 0.104 4.450 4.340 0.010 0.000 0.282 55 Q C -0.002 176.062 176.000 0.107 0.000 1.050 55 Q CA 0.761 56.687 55.803 0.206 0.000 0.918 55 Q CB 0.660 29.466 28.738 0.113 0.000 1.266 55 Q HN 0.783 nan 8.270 nan 0.000 0.423 56 S N 2.454 118.206 115.700 0.086 0.000 2.568 56 S HA 0.426 4.901 4.470 0.010 0.000 0.282 56 S C 0.825 175.448 174.600 0.037 0.000 1.338 56 S CA 0.692 58.926 58.200 0.055 0.000 1.045 56 S CB -0.241 62.983 63.200 0.041 0.000 0.873 56 S HN 1.465 nan 8.310 nan 0.000 0.516 57 G N 2.004 110.826 108.800 0.036 0.000 2.159 57 G HA2 -0.198 3.768 3.960 0.010 0.000 0.256 57 G HA3 -0.198 3.768 3.960 0.010 0.000 0.256 57 G C -0.055 174.865 174.900 0.033 0.000 0.977 57 G CA 0.174 45.293 45.100 0.030 0.000 0.652 57 G HN 1.026 nan 8.290 nan 0.000 0.531 58 V N 2.767 122.705 119.914 0.040 0.000 2.435 58 V HA 0.536 4.661 4.120 0.010 0.000 0.290 58 V C -1.287 174.875 176.094 0.113 0.000 1.030 58 V CA -1.584 60.742 62.300 0.043 0.000 0.881 58 V CB 1.800 33.613 31.823 -0.015 0.000 0.983 58 V HN 0.243 nan 8.190 nan 0.000 0.445 59 P HA 0.062 nan 4.420 nan 0.000 0.264 59 P C 0.708 178.130 177.300 0.203 0.000 1.183 59 P CA 0.175 63.390 63.100 0.193 0.000 0.763 59 P CB 0.768 32.606 31.700 0.231 0.000 0.807 60 S N 2.443 118.207 115.700 0.108 0.000 2.465 60 S HA -0.173 4.303 4.470 0.010 0.000 0.241 60 S C 1.682 176.309 174.600 0.046 0.000 1.000 60 S CA 1.183 59.427 58.200 0.073 0.000 0.964 60 S CB -0.557 62.664 63.200 0.036 0.000 0.763 60 S HN 0.640 nan 8.310 nan 0.000 0.512 61 R N 0.298 120.803 120.500 0.009 0.000 2.237 61 R HA 0.041 4.387 4.340 0.010 0.000 0.219 61 R C -0.205 175.971 176.300 -0.207 0.000 1.080 61 R CA 0.642 56.669 56.100 -0.121 0.000 0.995 61 R CB -0.496 29.682 30.300 -0.202 0.000 0.875 61 R HN 0.247 nan 8.270 nan 0.000 0.462 62 F N 1.223 121.149 119.950 -0.040 0.000 2.410 62 F HA 0.321 4.853 4.527 0.009 0.000 0.348 62 F C 0.542 176.298 175.800 -0.074 0.000 1.106 62 F CA -0.118 57.844 58.000 -0.064 0.000 1.163 62 F CB 1.701 40.687 39.000 -0.023 0.000 1.129 62 F HN -0.001 nan 8.300 nan 0.000 0.516 63 S N 2.134 117.864 115.700 0.050 0.000 2.618 63 S HA 0.917 5.393 4.470 0.010 0.000 0.277 63 S C -0.770 173.791 174.600 -0.064 0.000 1.138 63 S CA -0.429 57.768 58.200 -0.005 0.000 0.844 63 S CB 1.882 65.059 63.200 -0.038 0.000 1.127 63 S HN 0.944 nan 8.310 nan 0.000 0.474 64 G N 0.923 109.704 108.800 -0.032 0.000 2.719 64 G HA2 0.661 4.627 3.960 0.010 0.000 0.298 64 G HA3 0.661 4.627 3.960 0.010 0.000 0.298 64 G C -0.935 174.002 174.900 0.062 0.000 1.411 64 G CA -0.106 44.987 45.100 -0.012 0.000 0.991 64 G HN 1.425 nan 8.290 nan 0.000 0.509 65 S N -0.349 115.416 115.700 0.108 0.000 2.671 65 S HA 0.989 5.465 4.470 0.010 0.000 0.277 65 S C -0.030 174.656 174.600 0.144 0.000 1.165 65 S CA -0.074 58.184 58.200 0.097 0.000 0.822 65 S CB 1.786 64.996 63.200 0.017 0.000 1.150 65 S HN 2.656 nan 8.310 nan 0.000 0.479 66 G N -0.428 108.372 108.800 0.000 0.000 2.357 66 G HA2 0.457 4.423 3.960 0.010 0.000 0.643 66 G HA3 0.457 4.423 3.960 0.010 0.000 0.643 66 G C -0.750 173.863 174.900 -0.480 0.000 1.358 66 G CA -0.027 44.897 45.100 -0.294 0.000 0.986 66 G HN 1.969 nan 8.290 nan 0.000 0.620 67 S N -1.105 114.045 115.700 -0.917 0.000 2.580 67 S HA 0.750 5.226 4.470 0.010 0.000 0.281 67 S C 1.016 175.303 174.600 -0.522 0.000 1.129 67 S CA 1.289 59.157 58.200 -0.553 0.000 0.862 67 S CB 0.915 63.991 63.200 -0.207 0.000 1.090 67 S HN 3.031 nan 8.310 nan 0.000 0.451 68 G N 3.109 111.801 108.800 -0.179 0.000 4.026 68 G HA2 -0.327 3.639 3.960 0.010 0.000 0.309 68 G HA3 -0.327 3.639 3.960 0.010 0.000 0.309 68 G C 0.907 175.798 174.900 -0.015 0.000 1.411 68 G CA 1.302 46.346 45.100 -0.092 0.000 1.037 68 G HN 1.464 nan 8.290 nan 0.000 0.687 69 T N 0.578 115.063 114.554 -0.116 0.000 2.964 69 T HA 0.358 4.714 4.350 0.010 0.000 0.249 69 T C 0.653 175.352 174.700 -0.002 0.000 1.000 69 T CA 0.955 63.066 62.100 0.018 0.000 0.992 69 T CB 0.832 69.698 68.868 -0.003 0.000 1.087 69 T HN 0.611 nan 8.240 nan 0.000 0.489 70 E N 0.507 120.548 120.200 -0.265 0.000 2.151 70 E HA 0.533 4.889 4.350 0.010 0.000 0.275 70 E C -1.600 174.703 176.600 -0.495 0.000 0.936 70 E CA -0.558 55.734 56.400 -0.180 0.000 0.777 70 E CB 0.769 30.406 29.700 -0.106 0.000 1.108 70 E HN 0.118 nan 8.360 nan 0.000 0.401 71 F N 1.378 121.388 119.950 0.100 0.000 2.593 71 F HA 0.485 5.016 4.527 0.008 0.000 0.320 71 F C 0.177 176.152 175.800 0.291 0.000 1.060 71 F CA -0.734 57.376 58.000 0.183 0.000 0.940 71 F CB 2.603 41.723 39.000 0.200 0.000 1.268 71 F HN 0.256 nan 8.300 nan 0.000 0.475 72 T N 2.404 117.216 114.554 0.430 0.000 3.032 72 T HA 0.545 4.900 4.350 0.010 0.000 0.312 72 T C -2.078 172.533 174.700 -0.149 0.000 1.078 72 T CA -0.484 61.726 62.100 0.182 0.000 1.028 72 T CB 1.055 69.953 68.868 0.050 0.000 1.091 72 T HN 0.554 nan 8.240 nan 0.000 0.457 73 L N 4.808 125.630 121.223 -0.668 0.000 2.272 73 L HA 0.772 5.118 4.340 0.010 0.000 0.289 73 L C -0.339 176.229 176.870 -0.503 0.000 1.032 73 L CA 0.308 54.566 54.840 -0.970 0.000 0.810 73 L CB 1.465 42.417 42.059 -1.844 0.000 1.205 73 L HN 0.686 nan 8.230 nan 0.000 0.422 74 T N 6.429 120.786 114.554 -0.329 0.000 2.829 74 T HA 0.613 4.969 4.350 0.010 0.000 0.280 74 T C -0.307 174.235 174.700 -0.264 0.000 0.999 74 T CA -0.181 61.769 62.100 -0.250 0.000 0.983 74 T CB 1.084 69.849 68.868 -0.172 0.000 0.968 74 T HN 0.435 nan 8.240 nan 0.000 0.446 75 I N 2.442 122.819 120.570 -0.322 0.000 2.382 75 I HA 0.278 4.454 4.170 0.010 0.000 0.285 75 I C 0.980 176.892 176.117 -0.341 0.000 1.007 75 I CA -0.489 60.527 61.300 -0.473 0.000 1.142 75 I CB 1.772 39.444 38.000 -0.546 0.000 1.289 75 I HN 0.601 nan 8.210 nan 0.000 0.453 76 S N 3.081 118.593 115.700 -0.313 0.000 2.407 76 S HA -0.047 4.429 4.470 0.010 0.000 0.192 76 S C 0.919 175.408 174.600 -0.184 0.000 1.169 76 S CA 0.565 58.642 58.200 -0.205 0.000 1.496 76 S CB -0.002 63.102 63.200 -0.159 0.000 0.918 76 S HN 0.678 nan 8.310 nan 0.000 0.388 77 S N 2.646 118.247 115.700 -0.166 0.000 3.829 77 S HA 0.212 4.688 4.470 0.010 0.000 0.250 77 S C -0.229 174.288 174.600 -0.139 0.000 1.263 77 S CA -0.275 57.850 58.200 -0.125 0.000 0.955 77 S CB -0.775 62.370 63.200 -0.092 0.000 1.611 77 S HN 0.290 nan 8.310 nan 0.000 0.483 78 L N 4.028 125.168 121.223 -0.138 0.000 2.640 78 L HA -0.035 4.311 4.340 0.010 0.000 0.280 78 L C 0.389 177.221 176.870 -0.064 0.000 1.229 78 L CA 1.099 55.869 54.840 -0.117 0.000 0.919 78 L CB 0.287 42.292 42.059 -0.089 0.000 1.168 78 L HN 0.460 nan 8.230 nan 0.000 0.496 79 Q N 7.152 126.932 119.800 -0.033 0.000 2.241 79 Q HA 0.400 4.746 4.340 0.010 0.000 0.262 79 Q C -1.760 174.259 176.000 0.033 0.000 1.014 79 Q CA -1.789 54.015 55.803 0.002 0.000 0.885 79 Q CB 0.753 29.504 28.738 0.023 0.000 1.311 79 Q HN 0.434 nan 8.270 nan 0.000 0.461 80 P HA -0.157 nan 4.420 nan 0.000 0.222 80 P C 0.006 177.354 177.300 0.081 0.000 1.147 80 P CA 1.354 64.466 63.100 0.019 0.000 0.790 80 P CB 0.461 32.152 31.700 -0.015 0.000 0.780 81 E N -1.067 119.195 120.200 0.103 0.000 2.463 81 E HA 0.044 4.400 4.350 0.010 0.000 0.193 81 E C 0.909 177.628 176.600 0.197 0.000 1.041 81 E CA 0.110 56.599 56.400 0.148 0.000 0.879 81 E CB -0.750 29.014 29.700 0.106 0.000 0.997 81 E HN 0.085 nan 8.360 nan 0.000 0.478 82 D N 0.498 121.027 120.400 0.215 0.000 2.349 82 D HA -0.012 4.634 4.640 0.010 0.000 0.224 82 D C -0.429 176.081 176.300 0.350 0.000 1.029 82 D CA 0.002 54.181 54.000 0.298 0.000 0.879 82 D CB -0.211 40.717 40.800 0.214 0.000 0.906 82 D HN 0.221 nan 8.370 nan 0.000 0.528 83 F N 1.713 121.758 119.950 0.158 0.000 2.543 83 F HA 0.370 4.903 4.527 0.010 0.000 0.375 83 F C 0.078 175.960 175.800 0.136 0.000 1.075 83 F CA -0.587 57.500 58.000 0.145 0.000 1.225 83 F CB 0.225 39.263 39.000 0.063 0.000 1.099 83 F HN -0.021 nan 8.300 nan 0.000 0.561 84 A N 3.546 126.067 122.820 -0.498 0.000 2.343 84 A HA 0.511 4.836 4.320 0.010 0.000 0.296 84 A C -1.021 176.376 177.584 -0.312 0.000 1.020 84 A CA -0.751 50.888 52.037 -0.664 0.000 0.579 84 A CB 0.237 18.917 19.000 -0.534 0.000 1.441 84 A HN 0.631 nan 8.150 nan 0.000 0.552 85 T N 1.195 115.543 114.554 -0.343 0.000 2.767 85 T HA 0.623 4.979 4.350 0.010 0.000 0.284 85 T C -1.330 173.162 174.700 -0.346 0.000 0.973 85 T CA 0.327 62.293 62.100 -0.223 0.000 0.996 85 T CB 0.184 68.919 68.868 -0.221 0.000 0.927 85 T HN 0.354 nan 8.240 nan 0.000 0.456 86 Y N 1.991 122.232 120.300 -0.098 0.000 2.360 86 Y HA 0.544 5.100 4.550 0.009 0.000 0.337 86 Y C -0.388 175.539 175.900 0.045 0.000 1.039 86 Y CA -1.020 57.139 58.100 0.099 0.000 1.109 86 Y CB 1.026 39.599 38.460 0.188 0.000 1.201 86 Y HN 0.584 nan 8.280 nan 0.000 0.458 87 Y N 1.430 121.993 120.300 0.439 0.000 2.462 87 Y HA 0.549 5.105 4.550 0.009 0.000 0.346 87 Y C -0.169 175.898 175.900 0.279 0.000 0.976 87 Y CA -1.294 57.026 58.100 0.367 0.000 1.044 87 Y CB 1.567 40.232 38.460 0.342 0.000 1.230 87 Y HN 0.737 nan 8.280 nan 0.000 0.455 88 c N 1.845 120.522 118.600 0.128 0.000 2.391 88 c HA 0.790 5.366 4.570 0.010 0.000 0.339 88 c C -0.692 173.271 174.090 -0.211 0.000 1.205 88 c CA -0.679 55.357 56.329 -0.488 0.000 1.937 88 c CB 1.346 43.167 42.510 -1.147 0.000 2.341 88 c HN 0.854 nan 8.230 nan 0.000 0.516 89 Q N 1.807 121.384 119.800 -0.371 0.000 2.305 89 Q HA 0.474 4.820 4.340 0.010 0.000 0.271 89 Q C -1.402 174.342 176.000 -0.426 0.000 1.046 89 Q CA -0.024 55.487 55.803 -0.486 0.000 0.798 89 Q CB 2.358 30.665 28.738 -0.718 0.000 1.286 89 Q HN 0.988 nan 8.270 nan 0.000 0.435 90 Q N 2.080 121.649 119.800 -0.385 0.000 2.235 90 Q HA 0.393 4.739 4.340 0.010 0.000 0.256 90 Q C -1.165 174.646 176.000 -0.315 0.000 0.951 90 Q CA -0.314 55.269 55.803 -0.367 0.000 0.890 90 Q CB 0.783 29.349 28.738 -0.288 0.000 1.279 90 Q HN 0.633 nan 8.270 nan 0.000 0.444 91 Y N -1.009 119.016 120.300 -0.459 0.000 2.629 91 Y HA 0.424 4.980 4.550 0.009 0.000 0.282 91 Y C 0.288 176.057 175.900 -0.217 0.000 0.994 91 Y CA -0.753 56.942 58.100 -0.675 0.000 1.126 91 Y CB -0.251 37.543 38.460 -1.111 0.000 1.187 91 Y HN 0.908 nan 8.280 nan 0.000 0.600 92 H N 1.408 120.333 119.070 -0.241 0.000 2.355 92 H HA 0.282 4.842 4.556 0.007 0.000 0.303 92 H C 0.393 175.705 175.328 -0.026 0.000 1.061 92 H CA 1.182 57.135 56.048 -0.157 0.000 1.368 92 H CB 0.480 30.144 29.762 -0.164 0.000 1.412 92 H HN 0.395 nan 8.280 nan 0.000 0.523 93 S N -1.457 114.219 115.700 -0.039 0.000 2.618 93 S HA 0.370 4.846 4.470 0.010 0.000 0.277 93 S C -1.419 173.164 174.600 -0.028 0.000 1.138 93 S CA -1.016 57.131 58.200 -0.089 0.000 0.844 93 S CB 1.302 64.476 63.200 -0.043 0.000 1.127 93 S HN 0.156 nan 8.310 nan 0.000 0.474 94 Y N 1.331 121.628 120.300 -0.004 0.000 2.299 94 Y HA 0.531 5.086 4.550 0.009 0.000 0.326 94 Y C -1.972 173.898 175.900 -0.050 0.000 1.164 94 Y CA -1.367 56.650 58.100 -0.138 0.000 1.234 94 Y CB 0.201 38.496 38.460 -0.274 0.000 1.219 94 Y HN 0.526 nan 8.280 nan 0.000 0.497 95 P HA 0.046 nan 4.420 nan 0.000 0.277 95 P C -1.071 176.348 177.300 0.198 0.000 1.240 95 P CA -0.565 62.617 63.100 0.136 0.000 0.798 95 P CB 0.580 32.341 31.700 0.103 0.000 0.979 96 W N 1.233 122.579 121.300 0.077 0.000 2.266 96 W HA 0.248 4.913 4.660 0.007 0.000 0.317 96 W C 0.028 176.513 176.519 -0.058 0.000 1.310 96 W CA -0.010 57.301 57.345 -0.055 0.000 1.207 96 W CB -0.209 29.206 29.460 -0.074 0.000 1.199 96 W HN 0.171 nan 8.180 nan 0.000 0.544 97 T N 4.076 118.676 114.554 0.077 0.000 2.885 97 T HA 0.591 4.947 4.350 0.010 0.000 0.285 97 T C -0.660 173.953 174.700 -0.145 0.000 1.019 97 T CA -0.416 61.711 62.100 0.045 0.000 1.010 97 T CB 1.314 70.225 68.868 0.073 0.000 1.022 97 T HN -0.038 nan 8.240 nan 0.000 0.466 98 F N 0.396 120.377 119.950 0.052 0.000 2.509 98 F HA 0.673 5.207 4.527 0.012 0.000 0.334 98 F C 1.157 177.007 175.800 0.084 0.000 1.060 98 F CA -0.584 57.445 58.000 0.049 0.000 0.997 98 F CB 1.131 40.132 39.000 0.003 0.000 1.271 98 F HN 0.688 nan 8.300 nan 0.000 0.488 99 G N 0.028 109.041 108.800 0.355 0.000 2.451 99 G HA2 0.284 4.250 3.960 0.010 0.000 0.303 99 G HA3 0.284 4.250 3.960 0.010 0.000 0.303 99 G C 0.321 175.434 174.900 0.355 0.000 1.166 99 G CA -0.512 44.744 45.100 0.259 0.000 0.884 99 G HN 0.664 nan 8.290 nan 0.000 0.514 100 Q N 0.370 120.312 119.800 0.238 0.000 2.368 100 Q HA 0.104 4.450 4.340 0.010 0.000 0.210 100 Q C 0.914 177.030 176.000 0.194 0.000 0.982 100 Q CA 1.210 57.146 55.803 0.221 0.000 0.884 100 Q CB -0.481 28.340 28.738 0.140 0.000 0.933 100 Q HN 1.825 nan 8.270 nan 0.000 0.460 101 G N -0.139 108.720 108.800 0.098 0.000 2.692 101 G HA2 -0.142 3.824 3.960 0.010 0.000 0.686 101 G HA3 -0.142 3.824 3.960 0.010 0.000 0.686 101 G C -0.876 173.956 174.900 -0.114 0.000 1.243 101 G CA -0.235 44.691 45.100 -0.290 0.000 0.782 101 G HN 0.220 nan 8.290 nan 0.000 0.625 102 T N 2.040 116.546 114.554 -0.081 0.000 2.815 102 T HA 0.507 4.863 4.350 0.010 0.000 0.289 102 T C 0.198 174.944 174.700 0.078 0.000 1.000 102 T CA -0.590 61.542 62.100 0.054 0.000 0.958 102 T CB 1.542 70.492 68.868 0.137 0.000 0.944 102 T HN 0.672 nan 8.240 nan 0.000 0.442 103 K N 3.833 124.280 120.400 0.077 0.000 2.262 103 K HA 0.407 4.733 4.320 0.010 0.000 0.282 103 K C -0.980 175.736 176.600 0.194 0.000 1.066 103 K CA -0.734 55.626 56.287 0.121 0.000 0.901 103 K CB 0.480 33.051 32.500 0.118 0.000 1.089 103 K HN 0.369 nan 8.250 nan 0.000 0.476 104 L N 5.130 126.511 121.223 0.263 0.000 2.276 104 L HA 0.294 4.640 4.340 0.010 0.000 0.286 104 L C -0.838 176.304 176.870 0.454 0.000 1.024 104 L CA -0.114 54.901 54.840 0.291 0.000 0.826 104 L CB 1.079 43.294 42.059 0.260 0.000 1.211 104 L HN 0.649 nan 8.230 nan 0.000 0.422 105 E N 5.014 125.438 120.200 0.373 0.000 2.212 105 E HA 0.550 4.906 4.350 0.010 0.000 0.270 105 E C -1.002 175.724 176.600 0.209 0.000 0.956 105 E CA -0.819 55.795 56.400 0.357 0.000 0.825 105 E CB 1.494 31.373 29.700 0.299 0.000 1.167 105 E HN 0.395 nan 8.360 nan 0.000 0.400 106 I N 2.076 122.700 120.570 0.090 0.000 2.352 106 I HA 0.214 4.389 4.170 0.010 0.000 0.290 106 I C 0.365 176.441 176.117 -0.068 0.000 1.036 106 I CA -0.763 60.542 61.300 0.009 0.000 1.336 106 I CB 0.425 38.391 38.000 -0.055 0.000 1.407 106 I HN 0.672 nan 8.210 nan 0.000 0.497 107 K N 6.587 126.961 120.400 -0.043 0.000 2.355 107 K HA 0.267 4.593 4.320 0.010 0.000 0.270 107 K C -0.127 176.262 176.600 -0.353 0.000 1.003 107 K CA 0.126 56.360 56.287 -0.089 0.000 0.957 107 K CB 0.874 33.374 32.500 0.000 0.000 0.939 107 K HN 0.659 nan 8.250 nan 0.000 0.482 108 R N 0.818 120.922 120.500 -0.659 0.000 2.752 108 R HA 0.252 4.598 4.340 0.010 0.000 0.271 108 R C -1.177 174.920 176.300 -0.338 0.000 1.026 108 R CA -0.633 55.109 56.100 -0.596 0.000 0.901 108 R CB 1.343 31.112 30.300 -0.886 0.000 1.243 108 R HN 0.873 nan 8.270 nan 0.000 0.463 109 T N -0.293 114.169 114.554 -0.153 0.000 2.870 109 T HA 0.132 4.488 4.350 0.010 0.000 0.300 109 T C 0.703 175.463 174.700 0.100 0.000 0.989 109 T CA -0.593 61.505 62.100 -0.004 0.000 1.139 109 T CB 1.092 69.959 68.868 -0.002 0.000 0.920 109 T HN 0.365 nan 8.240 nan 0.000 0.537 110 V N 2.511 122.543 119.914 0.197 0.000 2.790 110 V HA 0.339 4.465 4.120 0.010 0.000 0.304 110 V C 0.342 176.581 176.094 0.242 0.000 1.142 110 V CA 0.760 63.233 62.300 0.287 0.000 1.282 110 V CB -0.561 31.375 31.823 0.187 0.000 0.877 110 V HN 1.354 nan 8.190 nan 0.000 0.504 111 A N 6.678 129.695 122.820 0.329 0.000 2.414 111 A HA 0.844 5.170 4.320 0.010 0.000 0.286 111 A C -0.040 177.695 177.584 0.252 0.000 1.073 111 A CA -0.121 52.060 52.037 0.239 0.000 0.727 111 A CB 1.245 20.361 19.000 0.194 0.000 1.215 111 A HN 2.044 nan 8.150 nan 0.000 0.430 112 A N 4.258 127.184 122.820 0.177 0.000 2.483 112 A HA 0.631 4.957 4.320 0.010 0.000 0.238 112 A C -2.187 175.405 177.584 0.013 0.000 1.070 112 A CA -0.780 51.320 52.037 0.104 0.000 0.770 112 A CB -0.322 18.717 19.000 0.065 0.000 1.008 112 A HN 0.591 nan 8.150 nan 0.000 0.497 113 P HA 0.294 nan 4.420 nan 0.000 0.284 113 P C -0.848 176.344 177.300 -0.179 0.000 1.258 113 P CA -0.445 62.553 63.100 -0.169 0.000 0.824 113 P CB 1.447 32.759 31.700 -0.646 0.000 1.038 114 S N 1.100 116.705 115.700 -0.158 0.000 2.415 114 S HA 0.268 4.744 4.470 0.010 0.000 0.313 114 S C 0.352 174.557 174.600 -0.658 0.000 1.067 114 S CA -0.583 57.410 58.200 -0.344 0.000 1.099 114 S CB -0.005 63.066 63.200 -0.214 0.000 0.991 114 S HN 0.183 nan 8.310 nan 0.000 0.491 115 V N 4.679 124.220 119.914 -0.622 0.000 2.649 115 V HA 0.481 4.606 4.120 0.010 0.000 0.292 115 V C -0.419 175.196 176.094 -0.798 0.000 1.055 115 V CA -0.070 61.892 62.300 -0.563 0.000 1.023 115 V CB 0.156 31.779 31.823 -0.332 0.000 0.992 115 V HN 0.658 nan 8.190 nan 0.000 0.480 116 F N 3.640 123.549 119.950 -0.068 0.000 2.613 116 F HA 0.707 5.240 4.527 0.010 0.000 0.314 116 F C -0.234 175.434 175.800 -0.220 0.000 1.075 116 F CA -0.935 56.959 58.000 -0.177 0.000 0.945 116 F CB 1.890 40.768 39.000 -0.203 0.000 1.310 116 F HN 0.289 nan 8.300 nan 0.000 0.467 117 I N 1.537 121.989 120.570 -0.197 0.000 2.569 117 I HA 0.537 4.713 4.170 0.010 0.000 0.290 117 I C -1.913 173.910 176.117 -0.490 0.000 1.088 117 I CA -0.590 60.623 61.300 -0.145 0.000 1.047 117 I CB 1.446 39.491 38.000 0.075 0.000 1.237 117 I HN 0.421 nan 8.210 nan 0.000 0.421 118 F N 7.567 127.505 119.950 -0.021 0.000 2.449 118 F HA 0.567 5.100 4.527 0.010 0.000 0.342 118 F C -2.293 173.307 175.800 -0.333 0.000 1.127 118 F CA -2.205 55.701 58.000 -0.156 0.000 0.975 118 F CB 1.243 40.201 39.000 -0.070 0.000 1.146 118 F HN 0.227 nan 8.300 nan 0.000 0.444 119 P HA 0.207 nan 4.420 nan 0.000 0.274 119 P C -2.549 174.636 177.300 -0.191 0.000 1.231 119 P CA -1.215 61.556 63.100 -0.548 0.000 0.790 119 P CB 0.194 31.561 31.700 -0.557 0.000 0.951 120 P HA 0.018 nan 4.420 nan 0.000 0.264 120 P C -0.276 176.937 177.300 -0.144 0.000 1.193 120 P CA 0.190 63.139 63.100 -0.252 0.000 0.763 120 P CB 0.071 31.434 31.700 -0.562 0.000 0.810 121 S N 1.137 116.770 115.700 -0.111 0.000 2.510 121 S HA 0.071 4.547 4.470 0.010 0.000 0.279 121 S C 0.735 175.302 174.600 -0.055 0.000 1.284 121 S CA -0.294 57.867 58.200 -0.064 0.000 1.059 121 S CB 0.414 63.578 63.200 -0.061 0.000 0.901 121 S HN 0.331 nan 8.310 nan 0.000 0.491 122 D N 1.789 122.178 120.400 -0.019 0.000 2.203 122 D HA -0.191 4.455 4.640 0.010 0.000 0.199 122 D C 1.768 178.060 176.300 -0.014 0.000 0.997 122 D CA 1.816 55.815 54.000 -0.001 0.000 0.863 122 D CB -0.004 40.809 40.800 0.022 0.000 0.928 122 D HN 0.897 nan 8.370 nan 0.000 0.458 123 E N 0.199 120.386 120.200 -0.022 0.000 2.110 123 E HA -0.285 4.071 4.350 0.010 0.000 0.193 123 E C 2.004 178.583 176.600 -0.034 0.000 0.988 123 E CA 0.944 57.330 56.400 -0.024 0.000 0.804 123 E CB 0.027 29.711 29.700 -0.026 0.000 0.745 123 E HN 0.377 nan 8.360 nan 0.000 0.458 124 Q N 0.427 120.195 119.800 -0.053 0.000 2.020 124 Q HA -0.149 4.197 4.340 0.010 0.000 0.198 124 Q C 2.376 178.336 176.000 -0.067 0.000 0.974 124 Q CA 1.151 56.914 55.803 -0.068 0.000 0.829 124 Q CB -0.145 28.534 28.738 -0.098 0.000 0.894 124 Q HN 0.359 nan 8.270 nan 0.000 0.433 125 L N 0.956 122.134 121.223 -0.075 0.000 2.189 125 L HA -0.169 4.177 4.340 0.010 0.000 0.214 125 L C 2.268 179.130 176.870 -0.014 0.000 1.097 125 L CA 1.213 56.021 54.840 -0.053 0.000 0.764 125 L CB -0.271 41.772 42.059 -0.028 0.000 0.900 125 L HN 0.200 nan 8.230 nan 0.000 0.436 126 K N -0.267 120.126 120.400 -0.011 0.000 2.630 126 K HA -0.052 4.274 4.320 0.010 0.000 0.204 126 K C 1.477 178.073 176.600 -0.007 0.000 1.024 126 K CA 0.676 56.962 56.287 -0.001 0.000 1.157 126 K CB 0.152 32.652 32.500 0.000 0.000 0.899 126 K HN 0.350 nan 8.250 nan 0.000 0.501 127 S N -2.978 112.714 115.700 -0.014 0.000 2.931 127 S HA 0.269 4.745 4.470 0.010 0.000 0.251 127 S C 1.298 175.890 174.600 -0.012 0.000 1.078 127 S CA 0.354 58.545 58.200 -0.016 0.000 0.835 127 S CB 0.980 64.164 63.200 -0.026 0.000 0.798 127 S HN 0.297 nan 8.310 nan 0.000 0.495 128 G N 0.767 109.558 108.800 -0.015 0.000 3.468 128 G HA2 0.095 4.061 3.960 0.010 0.000 0.219 128 G HA3 0.095 4.061 3.960 0.010 0.000 0.219 128 G C 0.161 175.052 174.900 -0.014 0.000 0.968 128 G CA 0.267 45.363 45.100 -0.007 0.000 0.851 128 G HN 1.095 nan 8.290 nan 0.000 0.524 129 T N -1.311 113.220 114.554 -0.039 0.000 2.888 129 T HA 0.883 5.239 4.350 0.010 0.000 0.288 129 T C -0.502 174.128 174.700 -0.116 0.000 1.063 129 T CA -0.134 61.929 62.100 -0.062 0.000 1.010 129 T CB 2.426 71.256 68.868 -0.063 0.000 1.214 129 T HN 1.630 nan 8.240 nan 0.000 0.533 130 A N 0.685 123.405 122.820 -0.167 0.000 2.408 130 A HA 0.708 5.034 4.320 0.010 0.000 0.295 130 A C -0.519 176.895 177.584 -0.283 0.000 1.040 130 A CA -0.793 51.065 52.037 -0.299 0.000 0.707 130 A CB 1.567 20.248 19.000 -0.532 0.000 1.235 130 A HN 0.706 nan 8.150 nan 0.000 0.418 131 S N 1.219 116.760 115.700 -0.264 0.000 2.498 131 S HA 0.496 4.972 4.470 0.010 0.000 0.324 131 S C -0.263 174.199 174.600 -0.230 0.000 1.071 131 S CA -0.426 57.639 58.200 -0.225 0.000 1.113 131 S CB 1.110 64.219 63.200 -0.152 0.000 0.976 131 S HN 0.642 nan 8.310 nan 0.000 0.462 132 V N 4.510 124.253 119.914 -0.286 0.000 2.432 132 V HA 0.412 4.538 4.120 0.010 0.000 0.275 132 V C -0.027 176.029 176.094 -0.063 0.000 1.043 132 V CA -0.582 61.595 62.300 -0.205 0.000 0.925 132 V CB 1.143 32.756 31.823 -0.350 0.000 0.985 132 V HN 0.623 nan 8.190 nan 0.000 0.466 133 V N 4.056 124.081 119.914 0.185 0.000 2.459 133 V HA 0.470 4.596 4.120 0.010 0.000 0.295 133 V C -0.149 176.288 176.094 0.572 0.000 1.029 133 V CA -0.489 62.019 62.300 0.346 0.000 0.874 133 V CB 1.744 33.695 31.823 0.213 0.000 0.985 133 V HN 0.994 nan 8.190 nan 0.000 0.438 134 c N 6.430 125.372 118.600 0.569 0.000 2.441 134 c HA 0.819 5.395 4.570 0.010 0.000 0.318 134 c C -0.743 173.530 174.090 0.305 0.000 1.222 134 c CA -0.535 56.020 56.329 0.378 0.000 1.474 134 c CB 0.784 43.368 42.510 0.123 0.000 2.125 134 c HN 0.875 nan 8.230 nan 0.000 0.479 135 L N 6.403 127.809 121.223 0.305 0.000 2.333 135 L HA 0.764 5.110 4.340 0.010 0.000 0.280 135 L C -1.338 175.626 176.870 0.157 0.000 1.004 135 L CA -0.174 54.850 54.840 0.307 0.000 0.820 135 L CB 1.407 43.782 42.059 0.527 0.000 1.247 135 L HN 0.579 nan 8.230 nan 0.000 0.416 136 L N 5.173 126.466 121.223 0.117 0.000 2.277 136 L HA 0.498 4.844 4.340 0.010 0.000 0.284 136 L C -0.294 176.742 176.870 0.276 0.000 1.028 136 L CA 0.052 54.884 54.840 -0.012 0.000 0.835 136 L CB 0.820 42.698 42.059 -0.301 0.000 1.215 136 L HN 0.641 nan 8.230 nan 0.000 0.425 137 N N 2.947 121.784 118.700 0.227 0.000 2.430 137 N HA 0.340 5.086 4.740 0.010 0.000 0.292 137 N C -0.637 175.067 175.510 0.323 0.000 1.051 137 N CA -0.284 52.953 53.050 0.312 0.000 0.917 137 N CB 0.810 39.505 38.487 0.346 0.000 1.164 137 N HN 0.436 nan 8.380 nan 0.000 0.484 138 N N 2.132 120.978 118.700 0.243 0.000 2.560 138 N HA -0.233 4.512 4.740 0.010 0.000 0.296 138 N C -1.402 174.236 175.510 0.214 0.000 1.257 138 N CA 1.019 54.148 53.050 0.131 0.000 0.717 138 N CB -0.997 37.551 38.487 0.101 0.000 0.951 138 N HN 0.427 nan 8.380 nan 0.000 0.542 139 F N 0.011 119.985 119.950 0.039 0.000 2.685 139 F HA 0.794 5.327 4.527 0.010 0.000 0.315 139 F C -1.167 174.753 175.800 0.200 0.000 1.126 139 F CA -1.289 56.715 58.000 0.006 0.000 0.950 139 F CB 1.307 40.145 39.000 -0.271 0.000 1.360 139 F HN 0.113 nan 8.300 nan 0.000 0.469 140 Y N 0.872 121.339 120.300 0.279 0.000 2.521 140 Y HA 0.598 5.154 4.550 0.010 0.000 0.328 140 Y C -3.100 173.096 175.900 0.492 0.000 1.151 140 Y CA -2.075 56.215 58.100 0.315 0.000 1.054 140 Y CB 2.566 41.126 38.460 0.167 0.000 1.338 140 Y HN 0.439 nan 8.280 nan 0.000 0.453 141 P HA 0.213 nan 4.420 nan 0.000 0.282 141 P C 0.136 177.290 177.300 -0.243 0.000 1.286 141 P CA 0.026 62.539 63.100 -0.979 0.000 0.777 141 P CB 0.645 31.959 31.700 -0.644 0.000 1.184 142 R N -0.285 119.907 120.500 -0.513 0.000 2.148 142 R HA -0.062 4.283 4.340 0.010 0.000 0.223 142 R C -0.017 176.222 176.300 -0.101 0.000 1.088 142 R CA 0.962 56.692 56.100 -0.616 0.000 0.985 142 R CB -0.270 29.330 30.300 -1.166 0.000 0.880 142 R HN 0.418 nan 8.270 nan 0.000 0.451 143 E N 0.542 120.700 120.200 -0.070 0.000 2.351 143 E HA 0.222 4.578 4.350 0.010 0.000 0.266 143 E C -1.088 175.593 176.600 0.134 0.000 1.031 143 E CA 0.467 56.868 56.400 0.001 0.000 0.911 143 E CB 1.433 31.096 29.700 -0.063 0.000 0.986 143 E HN 0.375 nan 8.360 nan 0.000 0.446 144 A N 3.691 126.568 122.820 0.094 0.000 2.574 144 A HA 0.599 4.925 4.320 0.010 0.000 0.297 144 A C -1.078 176.499 177.584 -0.011 0.000 1.062 144 A CA -0.869 51.206 52.037 0.062 0.000 0.686 144 A CB 1.440 20.396 19.000 -0.075 0.000 1.285 144 A HN 0.413 nan 8.150 nan 0.000 0.403 145 K N 1.845 122.221 120.400 -0.040 0.000 2.394 145 K HA 0.646 4.972 4.320 0.010 0.000 0.260 145 K C -1.554 174.995 176.600 -0.084 0.000 0.967 145 K CA -0.362 55.897 56.287 -0.047 0.000 0.855 145 K CB 1.495 33.972 32.500 -0.039 0.000 1.101 145 K HN 0.488 nan 8.250 nan 0.000 0.433 146 V N 4.202 124.067 119.914 -0.081 0.000 2.513 146 V HA 0.379 4.505 4.120 0.010 0.000 0.299 146 V C -0.583 175.431 176.094 -0.134 0.000 1.035 146 V CA -0.755 61.457 62.300 -0.147 0.000 0.889 146 V CB 1.712 33.445 31.823 -0.150 0.000 0.988 146 V HN 0.813 nan 8.190 nan 0.000 0.440 147 Q N 2.356 122.020 119.800 -0.226 0.000 2.397 147 Q HA 0.480 4.826 4.340 0.010 0.000 0.275 147 Q C -1.842 173.998 176.000 -0.267 0.000 1.090 147 Q CA -0.514 55.204 55.803 -0.141 0.000 0.809 147 Q CB 3.064 31.759 28.738 -0.072 0.000 1.362 147 Q HN 0.731 nan 8.270 nan 0.000 0.431 148 W N 2.077 123.399 121.300 0.036 0.000 2.361 148 W HA 0.427 5.093 4.660 0.010 0.000 0.314 148 W C -0.425 176.118 176.519 0.040 0.000 1.041 148 W CA -0.504 56.875 57.345 0.058 0.000 1.241 148 W CB 1.349 30.854 29.460 0.075 0.000 1.279 148 W HN 0.182 nan 8.180 nan 0.000 0.436 149 K N 3.209 123.756 120.400 0.245 0.000 2.425 149 K HA 0.498 4.824 4.320 0.010 0.000 0.259 149 K C -0.942 175.717 176.600 0.098 0.000 0.978 149 K CA -0.861 55.502 56.287 0.127 0.000 0.883 149 K CB 2.038 34.566 32.500 0.047 0.000 1.110 149 K HN 0.129 nan 8.250 nan 0.000 0.436 150 V N 3.424 123.355 119.914 0.028 0.000 2.350 150 V HA 0.063 4.189 4.120 0.010 0.000 0.276 150 V C -0.099 175.913 176.094 -0.138 0.000 1.028 150 V CA -0.463 61.742 62.300 -0.159 0.000 0.860 150 V CB 0.940 32.617 31.823 -0.243 0.000 0.990 150 V HN 0.838 nan 8.190 nan 0.000 0.453 151 D N 4.143 124.431 120.400 -0.186 0.000 2.708 151 D HA -0.206 4.440 4.640 0.010 0.000 0.236 151 D C 0.737 177.011 176.300 -0.044 0.000 1.146 151 D CA 1.121 55.066 54.000 -0.092 0.000 0.662 151 D CB -1.115 39.692 40.800 0.011 0.000 1.059 151 D HN 0.858 nan 8.370 nan 0.000 0.428 152 N N -2.695 115.978 118.700 -0.044 0.000 2.776 152 N HA -0.216 4.530 4.740 0.010 0.000 0.250 152 N C -0.317 175.192 175.510 -0.003 0.000 1.112 152 N CA 1.301 54.339 53.050 -0.020 0.000 0.733 152 N CB -1.185 37.288 38.487 -0.023 0.000 1.097 152 N HN 0.557 nan 8.380 nan 0.000 0.558 153 A N 0.600 123.423 122.820 0.005 0.000 2.319 153 A HA 0.652 4.977 4.320 0.010 0.000 0.310 153 A C 0.716 178.321 177.584 0.035 0.000 1.152 153 A CA -0.561 51.488 52.037 0.019 0.000 0.783 153 A CB 1.045 20.060 19.000 0.025 0.000 1.184 153 A HN 0.215 nan 8.150 nan 0.000 0.474 154 L N 0.799 122.046 121.223 0.039 0.000 2.453 154 L HA 0.101 4.447 4.340 0.010 0.000 0.274 154 L C 0.542 177.457 176.870 0.075 0.000 1.270 154 L CA 0.287 55.163 54.840 0.059 0.000 0.822 154 L CB 0.145 42.230 42.059 0.044 0.000 1.091 154 L HN 0.772 nan 8.230 nan 0.000 0.546 155 Q N -0.565 119.297 119.800 0.103 0.000 2.456 155 Q HA 0.597 4.943 4.340 0.010 0.000 0.284 155 Q C -1.649 174.407 176.000 0.093 0.000 1.061 155 Q CA -0.472 55.394 55.803 0.104 0.000 0.799 155 Q CB 2.614 31.451 28.738 0.164 0.000 1.445 155 Q HN 0.535 nan 8.270 nan 0.000 0.411 156 S N -0.339 115.402 115.700 0.068 0.000 2.562 156 S HA 0.571 5.047 4.470 0.010 0.000 0.274 156 S C -0.158 174.467 174.600 0.042 0.000 1.160 156 S CA -0.236 57.999 58.200 0.058 0.000 0.933 156 S CB 1.722 64.948 63.200 0.045 0.000 1.100 156 S HN 1.055 nan 8.310 nan 0.000 0.468 157 G N 2.532 111.358 108.800 0.043 0.000 2.233 157 G HA2 -0.274 3.692 3.960 0.010 0.000 0.270 157 G HA3 -0.274 3.692 3.960 0.010 0.000 0.270 157 G C 0.247 175.154 174.900 0.012 0.000 1.011 157 G CA 0.570 45.687 45.100 0.028 0.000 0.762 157 G HN 0.672 nan 8.290 nan 0.000 0.511 158 N N -0.428 118.276 118.700 0.007 0.000 2.184 158 N HA 0.192 4.938 4.740 0.010 0.000 0.206 158 N C 0.662 176.120 175.510 -0.085 0.000 1.151 158 N CA 0.805 53.832 53.050 -0.038 0.000 0.878 158 N CB 0.926 39.387 38.487 -0.043 0.000 1.014 158 N HN 0.823 nan 8.380 nan 0.000 0.512 159 S N -0.275 115.410 115.700 -0.025 0.000 2.569 159 S HA 0.607 5.083 4.470 0.010 0.000 0.280 159 S C -1.056 173.580 174.600 0.060 0.000 1.111 159 S CA -0.736 57.454 58.200 -0.017 0.000 0.887 159 S CB 2.735 65.977 63.200 0.070 0.000 1.095 159 S HN -0.014 nan 8.310 nan 0.000 0.476 160 Q N 0.527 120.370 119.800 0.072 0.000 2.359 160 Q HA 0.490 4.836 4.340 0.010 0.000 0.274 160 Q C -1.328 174.739 176.000 0.112 0.000 1.074 160 Q CA -0.643 55.207 55.803 0.078 0.000 0.810 160 Q CB 2.741 31.505 28.738 0.043 0.000 1.342 160 Q HN 0.761 nan 8.270 nan 0.000 0.427 161 E N 0.549 120.813 120.200 0.106 0.000 2.222 161 E HA 0.631 4.987 4.350 0.010 0.000 0.267 161 E C -1.082 175.574 176.600 0.092 0.000 0.963 161 E CA -0.626 55.842 56.400 0.114 0.000 0.837 161 E CB 2.103 31.868 29.700 0.108 0.000 1.183 161 E HN 0.286 nan 8.360 nan 0.000 0.403 162 S N 0.999 116.760 115.700 0.101 0.000 2.614 162 S HA 0.379 4.855 4.470 0.010 0.000 0.275 162 S C -1.464 173.202 174.600 0.109 0.000 1.161 162 S CA -0.681 57.573 58.200 0.091 0.000 0.969 162 S CB 0.936 64.183 63.200 0.079 0.000 1.059 162 S HN 0.238 nan 8.310 nan 0.000 0.482 163 V N 4.368 124.345 119.914 0.104 0.000 2.513 163 V HA 0.588 4.714 4.120 0.010 0.000 0.299 163 V C 1.036 177.208 176.094 0.130 0.000 1.035 163 V CA -0.678 61.695 62.300 0.122 0.000 0.889 163 V CB 1.501 33.377 31.823 0.088 0.000 0.988 163 V HN 0.991 nan 8.190 nan 0.000 0.440 164 T N 1.145 115.783 114.554 0.140 0.000 2.698 164 T HA 0.396 4.751 4.350 0.010 0.000 0.295 164 T C 0.005 174.810 174.700 0.174 0.000 1.007 164 T CA -0.328 61.847 62.100 0.125 0.000 0.980 164 T CB 1.066 69.984 68.868 0.083 0.000 1.036 164 T HN 0.620 nan 8.240 nan 0.000 0.526 165 E N -0.121 120.163 120.200 0.140 0.000 2.314 165 E HA 0.208 4.564 4.350 0.010 0.000 0.262 165 E C -0.169 176.367 176.600 -0.107 0.000 1.093 165 E CA -0.442 56.063 56.400 0.174 0.000 0.908 165 E CB 0.792 30.660 29.700 0.280 0.000 1.091 165 E HN 0.696 nan 8.360 nan 0.000 0.425 166 Q N 2.263 121.748 119.800 -0.524 0.000 2.244 166 Q HA -0.083 4.263 4.340 0.010 0.000 0.276 166 Q C -0.488 175.162 176.000 -0.584 0.000 1.122 166 Q CA -0.048 55.078 55.803 -1.128 0.000 0.920 166 Q CB 0.354 28.019 28.738 -1.787 0.000 1.186 166 Q HN 0.453 nan 8.270 nan 0.000 0.393 167 D N 2.681 122.833 120.400 -0.412 0.000 2.583 167 D HA -0.091 4.555 4.640 0.010 0.000 0.232 167 D C -0.047 176.177 176.300 -0.127 0.000 1.128 167 D CA 0.398 54.286 54.000 -0.188 0.000 0.859 167 D CB 0.951 41.654 40.800 -0.162 0.000 1.169 167 D HN 0.645 nan 8.370 nan 0.000 0.481 168 S N 2.956 118.653 115.700 -0.004 0.000 2.547 168 S HA -0.108 4.368 4.470 0.010 0.000 0.235 168 S C 1.277 175.883 174.600 0.011 0.000 0.980 168 S CA 0.840 59.072 58.200 0.055 0.000 0.941 168 S CB 0.352 63.603 63.200 0.086 0.000 0.763 168 S HN 0.486 nan 8.310 nan 0.000 0.532 169 K N 0.904 121.287 120.400 -0.028 0.000 2.344 169 K HA 0.076 4.402 4.320 0.010 0.000 0.229 169 K C 1.298 177.861 176.600 -0.061 0.000 1.112 169 K CA 0.781 57.049 56.287 -0.031 0.000 0.850 169 K CB -0.266 32.223 32.500 -0.019 0.000 1.311 169 K HN 0.213 nan 8.250 nan 0.000 0.448 170 D N 0.553 120.907 120.400 -0.075 0.000 2.363 170 D HA -0.011 4.635 4.640 0.010 0.000 0.220 170 D C -0.111 176.099 176.300 -0.149 0.000 0.994 170 D CA 0.321 54.267 54.000 -0.089 0.000 0.890 170 D CB 0.107 40.868 40.800 -0.065 0.000 0.906 170 D HN -0.009 nan 8.370 nan 0.000 0.530 171 S N -0.994 114.587 115.700 -0.198 0.000 3.533 171 S HA -0.208 4.268 4.470 0.010 0.000 0.347 171 S C 0.509 174.890 174.600 -0.365 0.000 1.101 171 S CA 1.048 59.063 58.200 -0.307 0.000 1.009 171 S CB -2.460 60.574 63.200 -0.278 0.000 0.916 171 S HN 0.868 nan 8.310 nan 0.000 0.496 172 T N -1.667 112.693 114.554 -0.322 0.000 2.937 172 T HA 0.780 5.136 4.350 0.010 0.000 0.283 172 T C -0.327 174.069 174.700 -0.506 0.000 1.012 172 T CA -0.669 61.269 62.100 -0.271 0.000 0.997 172 T CB 1.208 70.002 68.868 -0.124 0.000 1.136 172 T HN 0.159 nan 8.240 nan 0.000 0.551 173 Y N -0.778 119.237 120.300 -0.475 0.000 2.621 173 Y HA 0.677 5.233 4.550 0.010 0.000 0.334 173 Y C 0.415 175.841 175.900 -0.790 0.000 1.074 173 Y CA -0.911 56.807 58.100 -0.636 0.000 1.149 173 Y CB 2.625 40.620 38.460 -0.775 0.000 1.302 173 Y HN 0.730 nan 8.280 nan 0.000 0.501 174 S N 1.699 117.299 115.700 -0.167 0.000 2.575 174 S HA 0.601 5.077 4.470 0.010 0.000 0.278 174 S C -1.695 173.073 174.600 0.279 0.000 1.139 174 S CA -0.671 57.624 58.200 0.158 0.000 0.954 174 S CB 1.315 64.600 63.200 0.141 0.000 1.054 174 S HN 0.562 nan 8.310 nan 0.000 0.483 175 L N 3.040 124.540 121.223 0.462 0.000 2.354 175 L HA 0.893 5.238 4.340 0.010 0.000 0.264 175 L C -0.780 176.224 176.870 0.224 0.000 1.008 175 L CA -0.307 54.722 54.840 0.314 0.000 0.819 175 L CB 1.976 44.250 42.059 0.358 0.000 1.339 175 L HN 0.754 nan 8.230 nan 0.000 0.420 176 S N 1.481 117.289 115.700 0.180 0.000 2.538 176 S HA 0.652 5.128 4.470 0.010 0.000 0.288 176 S C -0.917 173.794 174.600 0.185 0.000 1.108 176 S CA -0.623 57.684 58.200 0.179 0.000 0.971 176 S CB 1.781 65.070 63.200 0.147 0.000 1.041 176 S HN 0.614 nan 8.310 nan 0.000 0.483 177 S N 1.705 117.555 115.700 0.250 0.000 2.605 177 S HA 0.681 5.157 4.470 0.010 0.000 0.308 177 S C -0.959 173.882 174.600 0.402 0.000 1.113 177 S CA -0.396 58.006 58.200 0.337 0.000 1.049 177 S CB 1.044 64.490 63.200 0.409 0.000 1.001 177 S HN 0.806 nan 8.310 nan 0.000 0.480 178 T N 5.232 119.913 114.554 0.212 0.000 2.770 178 T HA 0.438 4.794 4.350 0.010 0.000 0.283 178 T C -0.815 173.778 174.700 -0.177 0.000 0.988 178 T CA -0.395 61.724 62.100 0.032 0.000 0.957 178 T CB 0.975 69.845 68.868 0.002 0.000 0.930 178 T HN 0.519 nan 8.240 nan 0.000 0.443 179 L N 4.296 125.197 121.223 -0.537 0.000 2.264 179 L HA 0.539 4.885 4.340 0.010 0.000 0.289 179 L C -0.085 176.540 176.870 -0.409 0.000 1.044 179 L CA 0.170 54.587 54.840 -0.705 0.000 0.807 179 L CB 0.890 42.096 42.059 -1.422 0.000 1.192 179 L HN 0.573 nan 8.230 nan 0.000 0.425 180 T N 6.500 120.901 114.554 -0.255 0.000 2.829 180 T HA 0.736 5.092 4.350 0.010 0.000 0.282 180 T C -0.494 174.126 174.700 -0.134 0.000 0.990 180 T CA -0.369 61.627 62.100 -0.174 0.000 1.028 180 T CB 0.886 69.686 68.868 -0.114 0.000 0.951 180 T HN 0.484 nan 8.240 nan 0.000 0.460 181 L N 1.884 123.039 121.223 -0.113 0.000 2.505 181 L HA 0.434 4.780 4.340 0.010 0.000 0.259 181 L C 0.213 177.068 176.870 -0.025 0.000 0.952 181 L CA -1.205 53.606 54.840 -0.048 0.000 0.840 181 L CB 2.410 44.464 42.059 -0.007 0.000 1.358 181 L HN 0.732 nan 8.230 nan 0.000 0.409 182 S N 0.562 116.270 115.700 0.012 0.000 2.560 182 S HA 0.069 4.545 4.470 0.010 0.000 0.284 182 S C 0.922 175.560 174.600 0.062 0.000 1.327 182 S CA -0.493 57.721 58.200 0.023 0.000 1.055 182 S CB 1.312 64.531 63.200 0.032 0.000 0.868 182 S HN 0.759 nan 8.310 nan 0.000 0.506 183 K N 1.737 122.164 120.400 0.046 0.000 2.173 183 K HA -0.220 4.106 4.320 0.010 0.000 0.207 183 K C 1.940 178.633 176.600 0.154 0.000 1.046 183 K CA 1.691 58.032 56.287 0.089 0.000 0.929 183 K CB -0.933 31.598 32.500 0.051 0.000 0.720 183 K HN 0.840 nan 8.250 nan 0.000 0.453 184 A N 1.082 123.970 122.820 0.113 0.000 1.874 184 A HA -0.117 4.209 4.320 0.010 0.000 0.214 184 A C 1.737 179.407 177.584 0.145 0.000 1.189 184 A CA 1.560 53.664 52.037 0.111 0.000 0.615 184 A CB -0.371 18.674 19.000 0.075 0.000 0.830 184 A HN 0.292 nan 8.150 nan 0.000 0.443 185 D N -1.500 118.991 120.400 0.151 0.000 2.178 185 D HA -0.152 4.494 4.640 0.010 0.000 0.201 185 D C 1.576 178.040 176.300 0.274 0.000 0.980 185 D CA 1.275 55.388 54.000 0.187 0.000 0.842 185 D CB -0.410 40.468 40.800 0.131 0.000 0.948 185 D HN 0.563 nan 8.370 nan 0.000 0.472 186 Y N 1.504 121.883 120.300 0.132 0.000 2.224 186 Y HA -0.172 4.384 4.550 0.010 0.000 0.289 186 Y C 1.989 178.039 175.900 0.250 0.000 1.146 186 Y CA 1.472 59.678 58.100 0.178 0.000 1.182 186 Y CB -0.037 38.450 38.460 0.045 0.000 0.983 186 Y HN -0.086 nan 8.280 nan 0.000 0.524 187 E N -0.357 119.928 120.200 0.141 0.000 2.216 187 E HA -0.114 4.242 4.350 0.010 0.000 0.192 187 E C 1.898 178.522 176.600 0.040 0.000 0.988 187 E CA 0.659 57.084 56.400 0.040 0.000 0.834 187 E CB 0.069 29.817 29.700 0.079 0.000 0.772 187 E HN 0.173 nan 8.360 nan 0.000 0.479 188 K N 0.153 120.630 120.400 0.127 0.000 2.360 188 K HA -0.059 4.267 4.320 0.010 0.000 0.201 188 K C 0.239 176.745 176.600 -0.157 0.000 1.046 188 K CA 1.066 57.381 56.287 0.047 0.000 0.945 188 K CB -0.198 32.395 32.500 0.155 0.000 0.750 188 K HN 0.285 nan 8.250 nan 0.000 0.464 189 H N -1.151 117.862 119.070 -0.094 0.000 3.218 189 H HA 0.327 4.889 4.556 0.010 0.000 0.303 189 H C 0.975 176.141 175.328 -0.270 0.000 1.605 189 H CA -0.809 55.116 56.048 -0.206 0.000 1.298 189 H CB 0.907 30.480 29.762 -0.316 0.000 1.856 189 H HN -0.217 nan 8.280 nan 0.000 0.656 190 K N -0.473 119.768 120.400 -0.264 0.000 2.552 190 K HA 0.126 4.452 4.320 0.010 0.000 0.196 190 K C -1.023 175.340 176.600 -0.395 0.000 1.785 190 K CA 0.285 56.421 56.287 -0.253 0.000 1.076 190 K CB 0.084 32.502 32.500 -0.138 0.000 1.559 190 K HN 0.225 nan 8.250 nan 0.000 0.591 191 V N 3.756 123.360 119.914 -0.517 0.000 2.288 191 V HA 0.367 4.493 4.120 0.010 0.000 0.266 191 V C -1.222 174.505 176.094 -0.612 0.000 1.048 191 V CA -0.483 61.557 62.300 -0.433 0.000 0.842 191 V CB -0.398 31.280 31.823 -0.241 0.000 1.064 191 V HN 0.085 nan 8.190 nan 0.000 0.472 192 Y N 3.092 123.193 120.300 -0.332 0.000 2.334 192 Y HA 0.730 5.286 4.550 0.010 0.000 0.336 192 Y C 0.443 176.333 175.900 -0.016 0.000 0.960 192 Y CA -0.484 57.507 58.100 -0.181 0.000 1.164 192 Y CB 1.740 39.994 38.460 -0.343 0.000 1.155 192 Y HN 0.623 nan 8.280 nan 0.000 0.478 193 A N 1.915 124.861 122.820 0.211 0.000 2.374 193 A HA 0.654 4.980 4.320 0.010 0.000 0.317 193 A C -1.189 176.407 177.584 0.020 0.000 1.094 193 A CA -0.708 51.399 52.037 0.117 0.000 0.765 193 A CB 1.085 20.099 19.000 0.023 0.000 1.268 193 A HN 0.862 nan 8.150 nan 0.000 0.438 194 c N 2.604 121.109 118.600 -0.157 0.000 2.409 194 c HA 0.556 5.132 4.570 0.010 0.000 0.297 194 c C -0.099 173.794 174.090 -0.328 0.000 1.083 194 c CA -0.439 55.583 56.329 -0.511 0.000 1.515 194 c CB -1.131 41.012 42.510 -0.612 0.000 1.869 194 c HN 0.874 nan 8.230 nan 0.000 0.413 195 E N 4.352 124.382 120.200 -0.284 0.000 2.130 195 E HA 0.497 4.853 4.350 0.010 0.000 0.284 195 E C -0.994 175.482 176.600 -0.207 0.000 1.018 195 E CA -0.148 56.137 56.400 -0.192 0.000 0.817 195 E CB 1.093 30.717 29.700 -0.126 0.000 1.078 195 E HN 0.638 nan 8.360 nan 0.000 0.396 196 V N 4.004 123.804 119.914 -0.190 0.000 2.459 196 V HA 0.376 4.502 4.120 0.010 0.000 0.295 196 V C 0.154 176.168 176.094 -0.134 0.000 1.029 196 V CA -0.717 61.471 62.300 -0.186 0.000 0.874 196 V CB 1.670 33.354 31.823 -0.232 0.000 0.985 196 V HN 0.814 nan 8.190 nan 0.000 0.438 197 T N 1.008 115.498 114.554 -0.106 0.000 2.824 197 T HA 0.762 5.118 4.350 0.010 0.000 0.282 197 T C -0.965 173.727 174.700 -0.014 0.000 0.993 197 T CA -0.607 61.456 62.100 -0.062 0.000 0.967 197 T CB 1.610 70.443 68.868 -0.059 0.000 0.960 197 T HN 0.853 nan 8.240 nan 0.000 0.441 198 H N 0.759 119.758 119.070 -0.119 0.000 3.016 198 H HA 0.391 4.953 4.556 0.010 0.000 0.362 198 H C 0.824 176.117 175.328 -0.058 0.000 1.233 198 H CA -0.635 55.349 56.048 -0.106 0.000 1.124 198 H CB 2.390 32.062 29.762 -0.150 0.000 1.850 198 H HN 0.692 nan 8.280 nan 0.000 0.549 199 Q N 1.841 121.221 119.800 -0.700 0.000 2.368 199 Q HA -0.060 4.285 4.340 0.010 0.000 0.210 199 Q C 0.899 176.804 176.000 -0.159 0.000 0.982 199 Q CA 1.636 57.200 55.803 -0.398 0.000 0.884 199 Q CB -0.191 28.279 28.738 -0.445 0.000 0.933 199 Q HN 0.855 nan 8.270 nan 0.000 0.460 200 G N -0.084 108.733 108.800 0.029 0.000 3.042 200 G HA2 0.216 4.182 3.960 0.010 0.000 0.212 200 G HA3 0.216 4.182 3.960 0.010 0.000 0.212 200 G C 0.050 175.010 174.900 0.099 0.000 1.166 200 G CA -0.279 44.923 45.100 0.170 0.000 0.767 200 G HN 0.140 nan 8.290 nan 0.000 0.546 201 L N 1.256 122.514 121.223 0.058 0.000 2.325 201 L HA 0.246 4.592 4.340 0.010 0.000 0.281 201 L C 1.500 178.366 176.870 -0.007 0.000 1.004 201 L CA -0.642 54.209 54.840 0.018 0.000 0.823 201 L CB 2.135 44.197 42.059 0.006 0.000 1.236 201 L HN 0.144 nan 8.230 nan 0.000 0.415 202 S N 0.334 116.029 115.700 -0.009 0.000 2.447 202 S HA -0.034 4.441 4.470 0.010 0.000 0.233 202 S C 0.738 175.326 174.600 -0.021 0.000 1.006 202 S CA 0.418 58.609 58.200 -0.015 0.000 0.957 202 S CB 0.105 63.298 63.200 -0.011 0.000 0.773 202 S HN 0.571 nan 8.310 nan 0.000 0.507 203 S N 0.943 116.629 115.700 -0.024 0.000 2.537 203 S HA 0.571 5.047 4.470 0.010 0.000 0.270 203 S C -3.235 171.341 174.600 -0.039 0.000 1.142 203 S CA -1.419 56.763 58.200 -0.030 0.000 0.870 203 S CB 1.003 64.187 63.200 -0.027 0.000 1.112 203 S HN 0.005 nan 8.310 nan 0.000 0.466 204 P HA 0.081 nan 4.420 nan 0.000 0.260 204 P C -1.124 176.136 177.300 -0.067 0.000 1.172 204 P CA -0.067 62.997 63.100 -0.060 0.000 0.760 204 P CB 0.283 31.948 31.700 -0.058 0.000 0.773 205 V N 4.600 124.461 119.914 -0.087 0.000 2.439 205 V HA 0.341 4.467 4.120 0.010 0.000 0.282 205 V C 0.403 176.431 176.094 -0.110 0.000 1.039 205 V CA 0.138 62.380 62.300 -0.096 0.000 0.913 205 V CB 1.646 33.397 31.823 -0.119 0.000 0.983 205 V HN 0.504 nan 8.190 nan 0.000 0.460 206 T N 5.594 120.094 114.554 -0.090 0.000 2.890 206 T HA 0.441 4.797 4.350 0.010 0.000 0.295 206 T C -0.604 174.058 174.700 -0.063 0.000 0.993 206 T CA -0.840 61.207 62.100 -0.088 0.000 0.979 206 T CB 1.014 69.843 68.868 -0.066 0.000 0.967 206 T HN 0.458 nan 8.240 nan 0.000 0.441 207 K N 2.425 122.786 120.400 -0.065 0.000 2.221 207 K HA 0.826 5.152 4.320 0.010 0.000 0.258 207 K C -0.477 176.164 176.600 0.068 0.000 0.944 207 K CA -0.718 55.562 56.287 -0.012 0.000 0.823 207 K CB 2.149 34.624 32.500 -0.041 0.000 1.113 207 K HN 0.605 nan 8.250 nan 0.000 0.431 208 S N 1.319 117.098 115.700 0.131 0.000 2.794 208 S HA 0.807 5.282 4.470 0.010 0.000 0.299 208 S C -0.978 173.840 174.600 0.364 0.000 1.179 208 S CA -0.928 57.410 58.200 0.230 0.000 0.838 208 S CB 1.192 64.447 63.200 0.092 0.000 1.206 208 S HN 0.629 nan 8.310 nan 0.000 0.523 209 F N -1.226 118.809 119.950 0.142 0.000 2.807 209 F HA 0.709 5.242 4.527 0.010 0.000 0.316 209 F C -2.037 173.867 175.800 0.174 0.000 1.162 209 F CA -0.953 57.130 58.000 0.138 0.000 0.910 209 F CB 0.985 40.072 39.000 0.146 0.000 1.314 209 F HN 0.433 nan 8.300 nan 0.000 0.454 210 N N 1.282 120.066 118.700 0.140 0.000 2.225 210 N HA 0.430 5.176 4.740 0.010 0.000 0.298 210 N C -0.948 174.680 175.510 0.198 0.000 1.076 210 N CA -0.914 52.148 53.050 0.020 0.000 0.792 210 N CB 2.646 41.142 38.487 0.014 0.000 1.498 210 N HN 0.638 nan 8.380 nan 0.000 0.474 211 R N 0.000 120.578 120.500 0.130 0.000 2.786 211 R HA 0.000 4.346 4.340 0.010 0.000 0.208 211 R CA 0.000 56.204 56.100 0.174 0.000 0.921 211 R CB 0.000 30.313 30.300 0.022 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535