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 3dky_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKARYFTFLL YPESIPSDWE LKLETLGVPM AISPLHDKDK SSIKGQKYKK DATA SEQUENCE AHYHVLYIAK NPVTADSVRK KIKLLLGEKS LAMVQVVLNV ENMYLYLTHE DATA SEQUENCE SKDAIAKKKH VYDKADIKLI NNFDIDRYVT LDVEEKTELF NVVVSLIRAY DATA SEQUENCE TLQNIFDLYD FIDENGETYG LTINLVNEVI AGKTGFMKLL FDGAYQRSKR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.646 176.600 0.077 0.000 1.382 4 E CA 0.000 56.432 56.400 0.053 0.000 0.976 4 E CB 0.000 29.726 29.700 0.043 0.000 0.812 5 K N 0.893 121.333 120.400 0.068 0.000 2.267 5 K HA 0.919 5.247 4.320 0.013 0.000 0.246 5 K C -1.049 175.583 176.600 0.053 0.000 0.954 5 K CA -0.682 55.660 56.287 0.091 0.000 0.824 5 K CB 2.131 34.676 32.500 0.075 0.000 1.167 5 K HN 0.499 nan 8.250 nan 0.000 0.431 6 A N 1.180 124.037 122.820 0.062 0.000 2.586 6 A HA 0.392 4.720 4.320 0.013 0.000 0.291 6 A C -0.364 177.149 177.584 -0.119 0.000 1.062 6 A CA -0.696 51.284 52.037 -0.095 0.000 0.666 6 A CB 1.418 20.273 19.000 -0.241 0.000 1.281 6 A HN 0.777 nan 8.150 nan 0.000 0.421 7 R N -1.082 119.246 120.500 -0.287 0.000 2.128 7 R HA 0.142 4.490 4.340 0.013 0.000 0.211 7 R C -0.665 175.428 176.300 -0.345 0.000 1.067 7 R CA 0.952 56.855 56.100 -0.328 0.000 1.010 7 R CB 0.033 29.927 30.300 -0.676 0.000 0.922 7 R HN 0.671 nan 8.270 nan 0.000 0.457 8 Y N 0.035 120.219 120.300 -0.194 0.000 2.335 8 Y HA 0.350 4.908 4.550 0.013 0.000 0.339 8 Y C -0.402 175.283 175.900 -0.359 0.000 0.987 8 Y CA -0.871 57.169 58.100 -0.100 0.000 1.140 8 Y CB 0.681 39.114 38.460 -0.045 0.000 1.173 8 Y HN -0.193 nan 8.280 nan 0.000 0.486 9 F N -0.042 120.078 119.950 0.284 0.000 2.640 9 F HA 0.760 5.294 4.527 0.013 0.000 0.324 9 F C 0.150 175.978 175.800 0.048 0.000 1.077 9 F CA -1.158 56.942 58.000 0.167 0.000 0.965 9 F CB 2.114 41.217 39.000 0.172 0.000 1.351 9 F HN 0.248 nan 8.300 nan 0.000 0.487 10 T N 0.870 115.536 114.554 0.187 0.000 2.883 10 T HA 0.795 5.153 4.350 0.013 0.000 0.301 10 T C -1.694 173.016 174.700 0.015 0.000 1.158 10 T CA -0.456 61.603 62.100 -0.069 0.000 1.007 10 T CB 1.082 69.901 68.868 -0.083 0.000 1.186 10 T HN 0.572 nan 8.240 nan 0.000 0.499 11 F N 1.150 121.146 119.950 0.076 0.000 2.831 11 F HA 0.832 5.367 4.527 0.013 0.000 0.318 11 F C -2.502 173.293 175.800 -0.008 0.000 1.174 11 F CA -1.695 56.318 58.000 0.023 0.000 0.918 11 F CB 0.351 39.335 39.000 -0.028 0.000 1.364 11 F HN 0.442 nan 8.300 nan 0.000 0.475 12 L N 2.294 123.662 121.223 0.242 0.000 2.329 12 L HA 0.667 5.015 4.340 0.013 0.000 0.279 12 L C -0.756 176.022 176.870 -0.153 0.000 1.014 12 L CA -0.602 54.189 54.840 -0.081 0.000 0.814 12 L CB 1.646 43.480 42.059 -0.374 0.000 1.257 12 L HN 0.605 nan 8.230 nan 0.000 0.424 13 L N 3.091 124.216 121.223 -0.162 0.000 2.296 13 L HA 0.481 4.829 4.340 0.013 0.000 0.286 13 L C -1.102 175.573 176.870 -0.325 0.000 1.023 13 L CA -0.510 54.239 54.840 -0.151 0.000 0.812 13 L CB 1.198 43.269 42.059 0.020 0.000 1.223 13 L HN 0.523 nan 8.230 nan 0.000 0.421 14 Y N 4.104 124.374 120.300 -0.050 0.000 2.335 14 Y HA 0.239 4.797 4.550 0.014 0.000 0.339 14 Y C -1.542 174.270 175.900 -0.146 0.000 0.987 14 Y CA -1.751 56.293 58.100 -0.094 0.000 1.140 14 Y CB 1.250 39.670 38.460 -0.067 0.000 1.173 14 Y HN 0.487 nan 8.280 nan 0.000 0.486 15 P HA -0.188 nan 4.420 nan 0.000 0.219 15 P C 0.537 177.799 177.300 -0.062 0.000 1.146 15 P CA 1.482 64.498 63.100 -0.141 0.000 0.808 15 P CB 0.265 31.861 31.700 -0.174 0.000 0.779 16 E N -0.535 119.657 120.200 -0.014 0.000 2.358 16 E HA -0.022 4.336 4.350 0.013 0.000 0.195 16 E C 0.921 177.518 176.600 -0.006 0.000 1.010 16 E CA 0.860 57.251 56.400 -0.014 0.000 0.856 16 E CB -0.598 29.086 29.700 -0.025 0.000 0.795 16 E HN 0.204 nan 8.360 nan 0.000 0.504 17 S N 0.588 116.296 115.700 0.012 0.000 2.809 17 S HA 0.384 4.862 4.470 0.013 0.000 0.248 17 S C 0.073 174.685 174.600 0.020 0.000 1.071 17 S CA -0.916 57.294 58.200 0.017 0.000 1.059 17 S CB -0.921 62.292 63.200 0.021 0.000 0.923 17 S HN 0.383 nan 8.310 nan 0.000 0.516 18 I N -2.702 117.868 120.570 -0.000 0.000 2.686 18 I HA 0.728 4.906 4.170 0.013 0.000 0.295 18 I C -3.213 172.935 176.117 0.051 0.000 1.114 18 I CA -2.670 58.640 61.300 0.016 0.000 1.038 18 I CB 1.317 39.292 38.000 -0.042 0.000 1.238 18 I HN -0.208 nan 8.210 nan 0.000 0.420 19 P HA 0.121 nan 4.420 nan 0.000 0.271 19 P C 0.656 178.099 177.300 0.238 0.000 1.238 19 P CA -0.235 62.953 63.100 0.147 0.000 0.794 19 P CB 0.582 32.368 31.700 0.144 0.000 0.959 20 S N -0.586 115.236 115.700 0.204 0.000 2.436 20 S HA -0.119 4.359 4.470 0.013 0.000 0.228 20 S C 0.985 175.763 174.600 0.297 0.000 1.014 20 S CA 0.990 59.344 58.200 0.257 0.000 0.950 20 S CB -0.775 62.515 63.200 0.150 0.000 0.784 20 S HN 0.594 nan 8.310 nan 0.000 0.504 21 D N 1.456 121.967 120.400 0.185 0.000 2.370 21 D HA -0.026 4.622 4.640 0.013 0.000 0.230 21 D C 1.516 177.821 176.300 0.008 0.000 1.143 21 D CA -0.419 53.615 54.000 0.056 0.000 0.834 21 D CB -0.892 39.925 40.800 0.028 0.000 0.944 21 D HN 0.695 nan 8.370 nan 0.000 0.504 22 W N 1.254 122.563 121.300 0.016 0.000 2.318 22 W HA -0.175 4.494 4.660 0.014 0.000 0.313 22 W C 1.369 177.886 176.519 -0.003 0.000 1.221 22 W CA 1.139 58.492 57.345 0.013 0.000 1.266 22 W CB -1.152 28.324 29.460 0.027 0.000 1.150 22 W HN 0.185 nan 8.180 nan 0.000 0.496 23 E N 0.725 120.021 120.200 -1.506 0.000 2.110 23 E HA -0.225 4.133 4.350 0.013 0.000 0.193 23 E C 2.307 178.578 176.600 -0.548 0.000 0.988 23 E CA 1.509 57.102 56.400 -1.346 0.000 0.804 23 E CB -0.204 28.621 29.700 -1.459 0.000 0.745 23 E HN 0.172 nan 8.360 nan 0.000 0.458 24 L N 1.015 122.018 121.223 -0.366 0.000 2.156 24 L HA -0.078 4.270 4.340 0.013 0.000 0.208 24 L C 1.998 178.797 176.870 -0.118 0.000 1.095 24 L CA 1.523 56.248 54.840 -0.192 0.000 0.770 24 L CB -0.077 41.904 42.059 -0.131 0.000 0.914 24 L HN -0.050 nan 8.230 nan 0.000 0.439 25 K N -0.890 119.457 120.400 -0.090 0.000 2.097 25 K HA -0.083 4.245 4.320 0.013 0.000 0.205 25 K C 2.001 178.605 176.600 0.007 0.000 1.050 25 K CA 1.158 57.437 56.287 -0.013 0.000 0.938 25 K CB -0.169 32.354 32.500 0.038 0.000 0.718 25 K HN 0.303 nan 8.250 nan 0.000 0.442 26 L N 0.734 121.957 121.223 -0.001 0.000 2.141 26 L HA -0.170 4.178 4.340 0.013 0.000 0.209 26 L C 2.407 179.289 176.870 0.019 0.000 1.094 26 L CA 1.027 55.898 54.840 0.051 0.000 0.763 26 L CB -0.303 41.797 42.059 0.068 0.000 0.908 26 L HN 0.267 nan 8.230 nan 0.000 0.437 27 E N 0.093 120.269 120.200 -0.039 0.000 2.118 27 E HA -0.267 4.091 4.350 0.013 0.000 0.195 27 E C 2.119 178.715 176.600 -0.007 0.000 0.992 27 E CA 2.019 58.399 56.400 -0.035 0.000 0.804 27 E CB 0.067 29.729 29.700 -0.065 0.000 0.741 27 E HN 0.546 nan 8.360 nan 0.000 0.458 28 T N -0.818 113.735 114.554 -0.001 0.000 2.788 28 T HA -0.149 4.209 4.350 0.013 0.000 0.268 28 T C 1.931 176.646 174.700 0.026 0.000 1.044 28 T CA 1.130 63.236 62.100 0.010 0.000 1.139 28 T CB -0.520 68.354 68.868 0.010 0.000 0.867 28 T HN 0.201 nan 8.240 nan 0.000 0.454 29 L N 1.063 122.314 121.223 0.048 0.000 2.270 29 L HA -0.003 4.345 4.340 0.013 0.000 0.217 29 L C 2.537 179.433 176.870 0.043 0.000 1.107 29 L CA 1.260 56.142 54.840 0.070 0.000 0.772 29 L CB -1.055 41.088 42.059 0.140 0.000 0.902 29 L HN 0.732 nan 8.230 nan 0.000 0.439 30 G N -1.185 107.628 108.800 0.023 0.000 2.234 30 G HA2 -0.281 3.687 3.960 0.013 0.000 0.260 30 G HA3 -0.281 3.687 3.960 0.013 0.000 0.260 30 G C 0.364 175.260 174.900 -0.006 0.000 0.987 30 G CA 0.179 45.285 45.100 0.010 0.000 0.625 30 G HN 0.140 nan 8.290 nan 0.000 0.532 31 V N 2.852 122.746 119.914 -0.033 0.000 2.607 31 V HA 0.494 4.622 4.120 0.013 0.000 0.289 31 V C -1.690 174.358 176.094 -0.076 0.000 1.053 31 V CA -1.287 60.941 62.300 -0.119 0.000 0.996 31 V CB 1.608 33.211 31.823 -0.367 0.000 0.995 31 V HN 0.142 nan 8.190 nan 0.000 0.476 32 P HA 0.437 nan 4.420 nan 0.000 0.280 32 P C -0.734 176.656 177.300 0.149 0.000 1.244 32 P CA -0.169 63.012 63.100 0.135 0.000 0.784 32 P CB 0.634 32.483 31.700 0.248 0.000 0.913 33 M N 1.818 121.472 119.600 0.091 0.000 2.619 33 M HA 0.707 5.195 4.480 0.013 0.000 0.297 33 M C -0.873 175.188 176.300 -0.399 0.000 1.229 33 M CA -0.762 54.485 55.300 -0.088 0.000 0.860 33 M CB 2.774 35.354 32.600 -0.032 0.000 1.741 33 M HN 0.235 nan 8.290 nan 0.000 0.462 34 A N 2.641 125.028 122.820 -0.721 0.000 2.343 34 A HA 0.894 5.222 4.320 0.013 0.000 0.316 34 A C -1.157 176.184 177.584 -0.405 0.000 1.104 34 A CA -0.601 50.999 52.037 -0.728 0.000 0.768 34 A CB 0.722 19.041 19.000 -1.135 0.000 1.213 34 A HN 0.811 nan 8.150 nan 0.000 0.456 35 I N 2.352 122.756 120.570 -0.278 0.000 2.436 35 I HA 0.298 4.476 4.170 0.013 0.000 0.289 35 I C 0.789 176.810 176.117 -0.159 0.000 1.010 35 I CA -0.552 60.641 61.300 -0.178 0.000 1.098 35 I CB 2.257 40.186 38.000 -0.118 0.000 1.266 35 I HN 0.769 nan 8.210 nan 0.000 0.434 36 S N 5.669 121.310 115.700 -0.098 0.000 2.587 36 S HA 0.338 4.816 4.470 0.013 0.000 0.260 36 S C -2.505 172.097 174.600 0.003 0.000 1.353 36 S CA -0.929 57.230 58.200 -0.068 0.000 0.995 36 S CB -0.127 63.093 63.200 0.033 0.000 0.912 36 S HN 0.312 nan 8.310 nan 0.000 0.568 37 P HA 0.157 nan 4.420 nan 0.000 0.272 37 P C -0.318 176.972 177.300 -0.017 0.000 1.240 37 P CA -0.668 62.419 63.100 -0.022 0.000 0.791 37 P CB 0.304 31.939 31.700 -0.108 0.000 0.978 38 L N 3.178 124.462 121.223 0.102 0.000 2.638 38 L HA -0.013 4.335 4.340 0.013 0.000 0.273 38 L C 0.551 177.260 176.870 -0.269 0.000 1.147 38 L CA 0.132 54.895 54.840 -0.129 0.000 0.941 38 L CB -0.497 41.491 42.059 -0.119 0.000 1.251 38 L HN 0.423 nan 8.230 nan 0.000 0.479 39 H N 4.420 123.146 119.070 -0.573 0.000 3.198 39 H HA -0.025 4.539 4.556 0.013 0.000 0.255 39 H C 0.150 175.405 175.328 -0.123 0.000 1.729 39 H CA -0.019 55.728 56.048 -0.502 0.000 1.495 39 H CB 0.216 29.444 29.762 -0.890 0.000 1.807 39 H HN 0.735 nan 8.280 nan 0.000 0.554 40 D N 0.112 120.578 120.400 0.110 0.000 2.355 40 D HA -0.049 4.599 4.640 0.013 0.000 0.206 40 D C 0.741 176.986 176.300 -0.091 0.000 1.010 40 D CA 0.219 54.247 54.000 0.047 0.000 0.875 40 D CB 0.248 41.041 40.800 -0.012 0.000 0.966 40 D HN 0.225 nan 8.370 nan 0.000 0.512 41 K N 0.530 120.826 120.400 -0.173 0.000 2.811 41 K HA 0.153 4.481 4.320 0.013 0.000 0.217 41 K C -0.811 175.556 176.600 -0.389 0.000 1.115 41 K CA -0.384 55.406 56.287 -0.829 0.000 1.179 41 K CB 0.293 32.075 32.500 -1.197 0.000 0.994 41 K HN 0.073 nan 8.250 nan 0.000 0.464 42 D N 2.870 123.316 120.400 0.076 0.000 2.358 42 D HA -0.022 4.626 4.640 0.013 0.000 0.258 42 D C -0.209 176.233 176.300 0.236 0.000 1.223 42 D CA 0.047 54.198 54.000 0.252 0.000 0.886 42 D CB 0.665 41.732 40.800 0.444 0.000 1.120 42 D HN 0.049 nan 8.370 nan 0.000 0.482 43 K N 0.781 121.291 120.400 0.184 0.000 2.472 43 K HA 0.159 4.487 4.320 0.013 0.000 0.280 43 K C -0.104 176.587 176.600 0.151 0.000 1.028 43 K CA -0.261 56.142 56.287 0.195 0.000 1.045 43 K CB 0.859 33.430 32.500 0.118 0.000 0.902 43 K HN 0.072 nan 8.250 nan 0.000 0.478 44 S N 2.137 117.917 115.700 0.133 0.000 2.541 44 S HA 0.214 4.692 4.470 0.013 0.000 0.283 44 S C 0.272 174.903 174.600 0.051 0.000 1.196 44 S CA -0.655 57.599 58.200 0.090 0.000 1.062 44 S CB 0.577 63.823 63.200 0.078 0.000 1.009 44 S HN 0.695 nan 8.310 nan 0.000 0.502 45 S N 3.432 119.159 115.700 0.045 0.000 2.605 45 S HA 0.244 4.722 4.470 0.013 0.000 0.217 45 S C 0.242 174.852 174.600 0.017 0.000 0.958 45 S CA -0.334 57.883 58.200 0.029 0.000 0.919 45 S CB -0.609 62.611 63.200 0.033 0.000 0.780 45 S HN 0.570 nan 8.310 nan 0.000 0.507 46 I N 2.405 122.983 120.570 0.013 0.000 2.575 46 I HA 0.215 4.393 4.170 0.013 0.000 0.285 46 I C 0.453 176.567 176.117 -0.005 0.000 1.085 46 I CA -0.286 61.015 61.300 0.002 0.000 1.403 46 I CB 0.493 38.493 38.000 -0.001 0.000 1.409 46 I HN 0.060 nan 8.210 nan 0.000 0.557 47 K N 3.887 124.282 120.400 -0.009 0.000 2.382 47 K HA 0.362 4.690 4.320 0.013 0.000 0.275 47 K C 1.109 177.696 176.600 -0.022 0.000 1.009 47 K CA 0.875 57.154 56.287 -0.014 0.000 0.970 47 K CB 0.221 32.713 32.500 -0.012 0.000 0.934 47 K HN 0.824 nan 8.250 nan 0.000 0.479 48 G N 2.452 111.235 108.800 -0.029 0.000 4.526 48 G HA2 -0.364 3.604 3.960 0.013 0.000 0.217 48 G HA3 -0.364 3.604 3.960 0.013 0.000 0.217 48 G C 0.016 174.883 174.900 -0.055 0.000 1.428 48 G CA 0.272 45.349 45.100 -0.039 0.000 0.928 48 G HN 0.704 nan 8.290 nan 0.000 0.639 49 Q N 1.593 121.364 119.800 -0.048 0.000 2.283 49 Q HA 0.263 4.611 4.340 0.013 0.000 0.301 49 Q C 1.452 177.401 176.000 -0.085 0.000 1.063 49 Q CA 1.010 56.777 55.803 -0.060 0.000 0.952 49 Q CB 0.796 29.514 28.738 -0.034 0.000 1.166 49 Q HN 0.635 nan 8.270 nan 0.000 0.381 50 K N 3.339 123.640 120.400 -0.164 0.000 2.029 50 K HA -0.012 4.316 4.320 0.013 0.000 0.205 50 K C -0.233 176.220 176.600 -0.245 0.000 1.042 50 K CA 0.954 57.048 56.287 -0.322 0.000 0.949 50 K CB 0.237 32.366 32.500 -0.619 0.000 0.740 50 K HN 0.599 nan 8.250 nan 0.000 0.442 51 Y N 0.947 121.247 120.300 0.000 0.000 2.487 51 Y HA 0.316 4.874 4.550 0.014 0.000 0.337 51 Y C -0.241 175.683 175.900 0.039 0.000 1.076 51 Y CA -1.546 56.567 58.100 0.022 0.000 1.115 51 Y CB 1.504 39.975 38.460 0.018 0.000 1.235 51 Y HN -0.225 nan 8.280 nan 0.000 0.468 52 K N 1.803 122.350 120.400 0.246 0.000 2.355 52 K HA 0.026 4.354 4.320 0.013 0.000 0.270 52 K C -0.101 176.590 176.600 0.152 0.000 1.003 52 K CA -0.330 56.048 56.287 0.151 0.000 0.957 52 K CB 0.558 33.138 32.500 0.134 0.000 0.939 52 K HN 0.534 nan 8.250 nan 0.000 0.482 53 K N 1.323 121.771 120.400 0.079 0.000 2.604 53 K HA -0.168 4.160 4.320 0.013 0.000 0.278 53 K C -0.594 176.111 176.600 0.174 0.000 0.975 53 K CA 0.155 56.483 56.287 0.069 0.000 1.066 53 K CB 0.302 32.783 32.500 -0.031 0.000 0.840 53 K HN 0.647 nan 8.250 nan 0.000 0.491 54 A N 4.720 127.628 122.820 0.146 0.000 2.409 54 A HA 0.239 4.567 4.320 0.013 0.000 0.267 54 A C -0.449 177.237 177.584 0.170 0.000 1.127 54 A CA -0.236 51.885 52.037 0.140 0.000 0.795 54 A CB 0.045 19.054 19.000 0.015 0.000 1.061 54 A HN 0.907 nan 8.150 nan 0.000 0.502 55 H N 0.175 119.165 119.070 -0.134 0.000 2.960 55 H HA 0.672 5.236 4.556 0.013 0.000 0.338 55 H C -2.201 172.838 175.328 -0.482 0.000 1.261 55 H CA -1.144 54.721 56.048 -0.304 0.000 1.136 55 H CB 0.666 30.242 29.762 -0.311 0.000 1.875 55 H HN 0.442 nan 8.280 nan 0.000 0.550 56 Y N 0.003 120.036 120.300 -0.446 0.000 2.446 56 Y HA 0.368 4.927 4.550 0.014 0.000 0.345 56 Y C 0.135 175.767 175.900 -0.446 0.000 0.984 56 Y CA -0.646 57.202 58.100 -0.419 0.000 1.058 56 Y CB 1.582 39.873 38.460 -0.282 0.000 1.220 56 Y HN 0.561 nan 8.280 nan 0.000 0.455 57 H N 1.965 120.964 119.070 -0.118 0.000 2.459 57 H HA 0.623 5.187 4.556 0.013 0.000 0.332 57 H C -1.021 174.203 175.328 -0.172 0.000 1.094 57 H CA -0.475 55.471 56.048 -0.169 0.000 1.224 57 H CB 1.707 31.317 29.762 -0.253 0.000 1.449 57 H HN 0.363 nan 8.280 nan 0.000 0.484 58 V N 4.762 124.590 119.914 -0.144 0.000 2.604 58 V HA 0.289 4.417 4.120 0.013 0.000 0.305 58 V C 0.079 175.928 176.094 -0.409 0.000 1.043 58 V CA -0.868 61.231 62.300 -0.334 0.000 0.888 58 V CB 2.652 34.151 31.823 -0.540 0.000 0.995 58 V HN 0.522 nan 8.190 nan 0.000 0.429 59 L N 4.904 125.957 121.223 -0.284 0.000 2.294 59 L HA 0.578 4.926 4.340 0.013 0.000 0.283 59 L C -1.703 175.138 176.870 -0.049 0.000 1.015 59 L CA -0.648 54.092 54.840 -0.166 0.000 0.831 59 L CB 1.145 43.081 42.059 -0.205 0.000 1.217 59 L HN 0.845 nan 8.230 nan 0.000 0.420 60 Y N 6.792 127.073 120.300 -0.033 0.000 2.326 60 Y HA 0.513 5.072 4.550 0.014 0.000 0.331 60 Y C -0.598 175.469 175.900 0.280 0.000 0.962 60 Y CA -1.168 56.987 58.100 0.092 0.000 1.167 60 Y CB 1.282 39.787 38.460 0.074 0.000 1.148 60 Y HN 0.492 nan 8.280 nan 0.000 0.463 61 I N 4.036 124.658 120.570 0.087 0.000 2.359 61 I HA 0.869 5.047 4.170 0.013 0.000 0.284 61 I C -0.132 175.970 176.117 -0.026 0.000 1.018 61 I CA -0.765 60.656 61.300 0.202 0.000 1.173 61 I CB 1.064 39.302 38.000 0.398 0.000 1.326 61 I HN 0.710 nan 8.210 nan 0.000 0.462 62 A N 5.875 128.762 122.820 0.112 0.000 2.425 62 A HA 0.237 4.565 4.320 0.013 0.000 0.242 62 A C 1.253 178.852 177.584 0.025 0.000 1.077 62 A CA -0.236 51.852 52.037 0.085 0.000 0.781 62 A CB 0.500 19.689 19.000 0.316 0.000 1.020 62 A HN 0.946 nan 8.150 nan 0.000 0.494 63 K N 0.373 120.782 120.400 0.015 0.000 2.009 63 K HA -0.127 4.201 4.320 0.013 0.000 0.210 63 K C 0.192 176.793 176.600 0.002 0.000 1.049 63 K CA 1.505 57.794 56.287 0.004 0.000 0.929 63 K CB -0.102 32.404 32.500 0.009 0.000 0.714 63 K HN 0.796 nan 8.250 nan 0.000 0.440 64 N N -0.319 118.397 118.700 0.026 0.000 2.402 64 N HA 0.276 5.024 4.740 0.013 0.000 0.294 64 N C -2.795 172.743 175.510 0.047 0.000 1.203 64 N CA -1.818 51.246 53.050 0.022 0.000 0.838 64 N CB 1.330 39.832 38.487 0.025 0.000 1.306 64 N HN -0.200 nan 8.380 nan 0.000 0.510 65 P HA -0.010 nan 4.420 nan 0.000 0.260 65 P C -0.262 177.099 177.300 0.102 0.000 1.207 65 P CA 0.127 63.258 63.100 0.053 0.000 0.780 65 P CB 0.255 31.970 31.700 0.025 0.000 0.789 66 V N 1.354 121.381 119.914 0.188 0.000 3.164 66 V HA 0.842 4.970 4.120 0.013 0.000 0.313 66 V C 0.027 176.283 176.094 0.270 0.000 1.188 66 V CA -0.782 61.626 62.300 0.179 0.000 1.058 66 V CB 1.846 33.748 31.823 0.132 0.000 1.110 66 V HN 0.458 nan 8.190 nan 0.000 0.453 67 T N -1.456 113.194 114.554 0.161 0.000 2.912 67 T HA 0.709 5.067 4.350 0.013 0.000 0.280 67 T C 1.255 176.040 174.700 0.141 0.000 0.989 67 T CA 0.077 62.277 62.100 0.166 0.000 0.995 67 T CB 1.339 70.255 68.868 0.080 0.000 1.077 67 T HN 1.658 nan 8.240 nan 0.000 0.531 68 A N 1.015 123.952 122.820 0.195 0.000 1.883 68 A HA -0.088 4.240 4.320 0.013 0.000 0.217 68 A C 1.844 179.407 177.584 -0.035 0.000 1.186 68 A CA 1.965 54.091 52.037 0.149 0.000 0.624 68 A CB -1.138 17.958 19.000 0.160 0.000 0.822 68 A HN 0.888 nan 8.150 nan 0.000 0.444 69 D N -0.292 120.097 120.400 -0.019 0.000 2.234 69 D HA -0.062 4.586 4.640 0.013 0.000 0.205 69 D C 2.309 178.555 176.300 -0.090 0.000 0.962 69 D CA 1.351 55.319 54.000 -0.053 0.000 0.855 69 D CB -0.304 40.483 40.800 -0.023 0.000 0.951 69 D HN 0.588 nan 8.370 nan 0.000 0.500 70 S N -0.289 115.358 115.700 -0.088 0.000 2.423 70 S HA -0.085 4.393 4.470 0.013 0.000 0.231 70 S C 2.024 176.526 174.600 -0.163 0.000 1.014 70 S CA 0.466 58.611 58.200 -0.091 0.000 0.965 70 S CB -0.458 62.715 63.200 -0.046 0.000 0.785 70 S HN 0.090 nan 8.310 nan 0.000 0.495 71 V N 2.020 121.762 119.914 -0.286 0.000 2.273 71 V HA -0.000 4.128 4.120 0.013 0.000 0.242 71 V C 2.873 178.753 176.094 -0.358 0.000 1.035 71 V CA 1.804 63.839 62.300 -0.442 0.000 1.013 71 V CB -0.734 30.625 31.823 -0.774 0.000 0.652 71 V HN 0.454 nan 8.190 nan 0.000 0.452 72 R N 0.116 120.445 120.500 -0.286 0.000 2.133 72 R HA -0.228 4.120 4.340 0.013 0.000 0.247 72 R C 2.209 178.386 176.300 -0.205 0.000 1.151 72 R CA 1.886 57.839 56.100 -0.245 0.000 0.971 72 R CB -0.095 30.115 30.300 -0.150 0.000 0.866 72 R HN 0.485 nan 8.270 nan 0.000 0.447 73 K N -0.622 119.685 120.400 -0.155 0.000 2.262 73 K HA -0.034 4.294 4.320 0.013 0.000 0.200 73 K C 1.914 178.449 176.600 -0.108 0.000 1.049 73 K CA 0.479 56.699 56.287 -0.111 0.000 0.979 73 K CB 0.119 32.575 32.500 -0.075 0.000 0.773 73 K HN 0.060 nan 8.250 nan 0.000 0.474 74 K N 1.062 121.386 120.400 -0.126 0.000 2.097 74 K HA -0.071 4.257 4.320 0.013 0.000 0.206 74 K C 1.805 178.342 176.600 -0.104 0.000 1.049 74 K CA 0.930 57.162 56.287 -0.092 0.000 0.933 74 K CB 0.199 32.651 32.500 -0.081 0.000 0.717 74 K HN 0.001 nan 8.250 nan 0.000 0.442 75 I N 1.149 121.605 120.570 -0.190 0.000 2.584 75 I HA -0.146 4.032 4.170 0.013 0.000 0.255 75 I C 1.871 177.899 176.117 -0.148 0.000 1.145 75 I CA 1.090 62.265 61.300 -0.207 0.000 1.462 75 I CB -0.583 37.150 38.000 -0.445 0.000 1.102 75 I HN 0.154 nan 8.210 nan 0.000 0.433 76 K N 0.594 120.910 120.400 -0.141 0.000 1.985 76 K HA -0.131 4.197 4.320 0.013 0.000 0.210 76 K C 1.537 178.104 176.600 -0.055 0.000 1.047 76 K CA 1.118 57.349 56.287 -0.093 0.000 0.932 76 K CB -0.258 32.192 32.500 -0.084 0.000 0.716 76 K HN 0.074 nan 8.250 nan 0.000 0.439 77 L N 1.473 122.667 121.223 -0.049 0.000 2.786 77 L HA -0.055 4.293 4.340 0.013 0.000 0.250 77 L C 1.363 178.225 176.870 -0.014 0.000 1.151 77 L CA 0.915 55.739 54.840 -0.027 0.000 0.910 77 L CB -0.276 41.768 42.059 -0.025 0.000 1.082 77 L HN 0.273 nan 8.230 nan 0.000 0.433 78 L N -2.248 118.966 121.223 -0.015 0.000 3.284 78 L HA 0.236 4.584 4.340 0.013 0.000 0.294 78 L C 0.946 177.832 176.870 0.026 0.000 1.183 78 L CA 0.619 55.463 54.840 0.008 0.000 1.056 78 L CB 0.538 42.604 42.059 0.012 0.000 1.513 78 L HN 0.239 nan 8.230 nan 0.000 0.601 79 L N -0.462 120.769 121.223 0.014 0.000 3.467 79 L HA 0.439 4.787 4.340 0.013 0.000 0.315 79 L C 0.296 177.179 176.870 0.022 0.000 1.184 79 L CA 0.473 55.336 54.840 0.039 0.000 1.124 79 L CB 1.370 43.456 42.059 0.045 0.000 1.585 79 L HN 0.260 nan 8.230 nan 0.000 0.617 80 G N 0.750 109.550 108.800 0.000 0.000 2.697 80 G HA2 -0.143 3.825 3.960 0.013 0.000 0.684 80 G HA3 -0.143 3.825 3.960 0.013 0.000 0.684 80 G C -0.089 174.800 174.900 -0.019 0.000 1.274 80 G CA -0.388 44.710 45.100 -0.003 0.000 0.806 80 G HN 0.089 nan 8.290 nan 0.000 0.644 81 E N -0.155 120.033 120.200 -0.019 0.000 2.396 81 E HA -0.093 4.265 4.350 0.013 0.000 0.200 81 E C 1.880 178.466 176.600 -0.024 0.000 1.023 81 E CA 1.236 57.620 56.400 -0.027 0.000 0.857 81 E CB 0.056 29.743 29.700 -0.022 0.000 0.775 81 E HN 0.409 nan 8.360 nan 0.000 0.525 82 K N -0.533 119.859 120.400 -0.013 0.000 2.387 82 K HA 0.059 4.387 4.320 0.013 0.000 0.203 82 K C 1.442 178.057 176.600 0.026 0.000 1.030 82 K CA 0.413 56.698 56.287 -0.003 0.000 1.099 82 K CB 0.497 32.992 32.500 -0.008 0.000 0.863 82 K HN 0.051 nan 8.250 nan 0.000 0.529 83 S N 0.111 115.821 115.700 0.016 0.000 2.406 83 S HA 0.029 4.507 4.470 0.013 0.000 0.224 83 S C 0.819 175.453 174.600 0.057 0.000 1.030 83 S CA 0.070 58.295 58.200 0.042 0.000 0.958 83 S CB -0.174 63.023 63.200 -0.005 0.000 0.811 83 S HN 0.111 nan 8.310 nan 0.000 0.489 84 L N -1.596 119.610 121.223 -0.028 0.000 2.223 84 L HA 0.996 5.344 4.340 0.013 0.000 0.243 84 L C 0.492 177.355 176.870 -0.011 0.000 1.105 84 L CA -0.706 54.126 54.840 -0.013 0.000 0.943 84 L CB 0.338 42.312 42.059 -0.140 0.000 1.542 84 L HN 0.124 nan 8.230 nan 0.000 0.437 85 A N -0.915 121.907 122.820 0.003 0.000 2.442 85 A HA 0.329 4.657 4.320 0.013 0.000 0.158 85 A C 0.486 178.076 177.584 0.009 0.000 1.759 85 A CA 0.115 52.150 52.037 -0.004 0.000 1.304 85 A CB 0.203 19.213 19.000 0.016 0.000 1.570 85 A HN 0.635 nan 8.150 nan 0.000 0.440 86 M N 2.256 121.879 119.600 0.038 0.000 2.268 86 M HA 0.499 4.987 4.480 0.013 0.000 0.340 86 M C -1.766 174.600 176.300 0.111 0.000 1.099 86 M CA -0.260 55.081 55.300 0.068 0.000 1.053 86 M CB 0.750 33.399 32.600 0.082 0.000 1.284 86 M HN -0.044 nan 8.290 nan 0.000 0.410 87 V N 4.889 124.868 119.914 0.108 0.000 2.311 87 V HA 0.314 4.442 4.120 0.013 0.000 0.275 87 V C -0.427 175.782 176.094 0.192 0.000 1.022 87 V CA -0.523 61.889 62.300 0.188 0.000 0.830 87 V CB 1.428 33.324 31.823 0.123 0.000 1.012 87 V HN 0.745 nan 8.190 nan 0.000 0.452 88 Q N 2.731 122.644 119.800 0.189 0.000 2.227 88 Q HA 0.578 4.926 4.340 0.013 0.000 0.245 88 Q C -0.351 175.754 176.000 0.174 0.000 0.926 88 Q CA -0.418 55.468 55.803 0.139 0.000 0.895 88 Q CB 2.312 31.086 28.738 0.061 0.000 1.230 88 Q HN 0.567 nan 8.270 nan 0.000 0.450 89 V N 2.480 122.447 119.914 0.087 0.000 2.407 89 V HA 0.348 4.476 4.120 0.013 0.000 0.278 89 V C -0.660 175.396 176.094 -0.064 0.000 1.037 89 V CA -0.642 61.626 62.300 -0.054 0.000 0.900 89 V CB 1.126 32.871 31.823 -0.129 0.000 0.983 89 V HN 0.611 nan 8.190 nan 0.000 0.459 90 V N 8.265 128.135 119.914 -0.073 0.000 2.508 90 V HA 0.129 4.257 4.120 0.013 0.000 0.281 90 V C 0.866 176.942 176.094 -0.030 0.000 1.041 90 V CA 0.102 62.382 62.300 -0.034 0.000 1.016 90 V CB 1.134 32.963 31.823 0.011 0.000 0.984 90 V HN 0.939 nan 8.190 nan 0.000 0.478 91 L N 3.299 124.494 121.223 -0.046 0.000 2.357 91 L HA 0.326 4.674 4.340 0.013 0.000 0.211 91 L C 0.938 177.766 176.870 -0.069 0.000 1.075 91 L CA 0.657 55.476 54.840 -0.035 0.000 0.830 91 L CB -0.373 41.671 42.059 -0.025 0.000 0.996 91 L HN 0.620 nan 8.230 nan 0.000 0.467 92 N N -0.356 118.291 118.700 -0.088 0.000 2.573 92 N HA 0.220 4.968 4.740 0.013 0.000 0.262 92 N C 0.502 175.931 175.510 -0.134 0.000 1.029 92 N CA -0.186 52.803 53.050 -0.102 0.000 0.882 92 N CB 1.586 40.044 38.487 -0.048 0.000 1.204 92 N HN -0.162 nan 8.380 nan 0.000 0.519 93 V N 2.638 122.404 119.914 -0.246 0.000 2.515 93 V HA -0.123 4.005 4.120 0.013 0.000 0.250 93 V C 2.161 178.212 176.094 -0.072 0.000 1.058 93 V CA 1.511 63.667 62.300 -0.240 0.000 1.064 93 V CB -0.424 31.154 31.823 -0.408 0.000 0.675 93 V HN 0.707 nan 8.190 nan 0.000 0.461 94 E N 0.613 120.781 120.200 -0.053 0.000 2.072 94 E HA -0.262 4.096 4.350 0.013 0.000 0.191 94 E C 2.112 178.755 176.600 0.072 0.000 0.985 94 E CA 1.533 57.938 56.400 0.009 0.000 0.801 94 E CB -0.099 29.595 29.700 -0.010 0.000 0.750 94 E HN 0.701 nan 8.360 nan 0.000 0.452 95 N N 0.043 118.768 118.700 0.041 0.000 2.104 95 N HA -0.216 4.532 4.740 0.013 0.000 0.190 95 N C 1.873 177.436 175.510 0.089 0.000 1.024 95 N CA 1.538 54.627 53.050 0.065 0.000 0.853 95 N CB -0.094 38.414 38.487 0.035 0.000 1.008 95 N HN 0.076 nan 8.380 nan 0.000 0.424 96 M N -0.833 118.791 119.600 0.041 0.000 2.296 96 M HA -0.043 4.445 4.480 0.013 0.000 0.265 96 M C 1.515 177.853 176.300 0.064 0.000 1.064 96 M CA 1.261 56.568 55.300 0.011 0.000 1.109 96 M CB -0.450 32.117 32.600 -0.055 0.000 1.396 96 M HN 0.381 nan 8.290 nan 0.000 0.430 97 Y N -0.549 119.743 120.300 -0.012 0.000 2.395 97 Y HA 0.028 4.586 4.550 0.014 0.000 0.293 97 Y C 1.449 177.355 175.900 0.009 0.000 1.123 97 Y CA 1.332 59.425 58.100 -0.012 0.000 1.227 97 Y CB 0.074 38.550 38.460 0.027 0.000 1.012 97 Y HN 0.217 nan 8.280 nan 0.000 0.552 98 L N -1.097 120.251 121.223 0.209 0.000 2.313 98 L HA -0.151 4.197 4.340 0.013 0.000 0.214 98 L C 1.768 178.671 176.870 0.056 0.000 1.119 98 L CA 0.759 55.678 54.840 0.132 0.000 0.809 98 L CB -0.436 41.704 42.059 0.136 0.000 0.933 98 L HN 0.271 nan 8.230 nan 0.000 0.449 99 Y N 0.399 120.659 120.300 -0.067 0.000 2.457 99 Y HA -0.084 4.474 4.550 0.013 0.000 0.292 99 Y C 2.144 177.908 175.900 -0.226 0.000 1.125 99 Y CA 0.841 58.874 58.100 -0.112 0.000 1.254 99 Y CB -0.015 38.364 38.460 -0.134 0.000 1.012 99 Y HN 0.029 nan 8.280 nan 0.000 0.555 100 L N -0.450 120.735 121.223 -0.064 0.000 2.189 100 L HA -0.226 4.122 4.340 0.013 0.000 0.214 100 L C 1.458 178.218 176.870 -0.183 0.000 1.097 100 L CA 1.973 56.726 54.840 -0.146 0.000 0.764 100 L CB -0.857 41.024 42.059 -0.297 0.000 0.900 100 L HN 0.326 nan 8.230 nan 0.000 0.436 101 T N -5.748 108.686 114.554 -0.201 0.000 3.182 101 T HA 0.190 4.548 4.350 0.013 0.000 0.277 101 T C 0.306 174.967 174.700 -0.066 0.000 1.013 101 T CA -0.441 61.578 62.100 -0.135 0.000 0.900 101 T CB -0.189 68.635 68.868 -0.073 0.000 1.098 101 T HN 0.322 nan 8.240 nan 0.000 0.543 102 H N 1.353 120.338 119.070 -0.142 0.000 2.822 102 H HA -0.149 4.415 4.556 0.014 0.000 0.295 102 H C 0.496 175.742 175.328 -0.137 0.000 1.151 102 H CA 1.090 56.999 56.048 -0.232 0.000 1.151 102 H CB -1.344 28.336 29.762 -0.137 0.000 1.343 102 H HN 0.578 nan 8.280 nan 0.000 0.382 103 E N 0.421 120.619 120.200 -0.003 0.000 2.437 103 E HA 0.112 4.470 4.350 0.013 0.000 0.195 103 E C 0.353 176.976 176.600 0.038 0.000 1.029 103 E CA 0.354 56.764 56.400 0.016 0.000 0.948 103 E CB 0.614 30.324 29.700 0.016 0.000 1.082 103 E HN 0.439 nan 8.360 nan 0.000 0.456 104 S N -0.586 115.143 115.700 0.049 0.000 2.722 104 S HA 0.331 4.809 4.470 0.013 0.000 0.292 104 S C 0.915 175.560 174.600 0.075 0.000 1.135 104 S CA -0.860 57.389 58.200 0.083 0.000 1.003 104 S CB 2.358 65.645 63.200 0.145 0.000 1.067 104 S HN -0.058 nan 8.310 nan 0.000 0.546 105 K N 0.797 121.242 120.400 0.074 0.000 2.009 105 K HA -0.165 4.163 4.320 0.013 0.000 0.210 105 K C 1.743 178.386 176.600 0.072 0.000 1.049 105 K CA 2.076 58.399 56.287 0.060 0.000 0.929 105 K CB -0.471 32.059 32.500 0.050 0.000 0.714 105 K HN 0.824 nan 8.250 nan 0.000 0.440 106 D N 0.759 121.220 120.400 0.102 0.000 2.126 106 D HA -0.241 4.407 4.640 0.013 0.000 0.190 106 D C 1.706 178.079 176.300 0.121 0.000 1.001 106 D CA 1.902 55.976 54.000 0.124 0.000 0.841 106 D CB -0.619 40.282 40.800 0.169 0.000 0.949 106 D HN 0.226 nan 8.370 nan 0.000 0.446 107 A N 0.222 123.117 122.820 0.125 0.000 1.968 107 A HA 0.054 4.382 4.320 0.013 0.000 0.217 107 A C 2.558 180.148 177.584 0.011 0.000 1.169 107 A CA 0.728 52.797 52.037 0.053 0.000 0.638 107 A CB -0.687 18.299 19.000 -0.023 0.000 0.812 107 A HN 0.262 nan 8.150 nan 0.000 0.446 108 I N -0.323 120.261 120.570 0.024 0.000 2.315 108 I HA -0.226 3.952 4.170 0.013 0.000 0.248 108 I C 2.727 178.849 176.117 0.008 0.000 1.117 108 I CA 1.065 62.370 61.300 0.008 0.000 1.404 108 I CB -0.097 37.912 38.000 0.015 0.000 1.071 108 I HN 0.341 nan 8.210 nan 0.000 0.419 109 A N -0.136 122.697 122.820 0.021 0.000 2.123 109 A HA -0.058 4.270 4.320 0.013 0.000 0.214 109 A C 2.048 179.642 177.584 0.018 0.000 1.152 109 A CA 0.778 52.827 52.037 0.020 0.000 0.728 109 A CB -0.220 18.796 19.000 0.027 0.000 0.814 109 A HN 0.256 nan 8.150 nan 0.000 0.464 110 K N -0.514 119.897 120.400 0.018 0.000 2.417 110 K HA 0.118 4.446 4.320 0.013 0.000 0.196 110 K C -0.179 176.412 176.600 -0.016 0.000 1.023 110 K CA -0.051 56.243 56.287 0.013 0.000 1.122 110 K CB 0.026 32.545 32.500 0.033 0.000 0.850 110 K HN 0.351 nan 8.250 nan 0.000 0.521 111 K N 1.258 121.644 120.400 -0.023 0.000 3.035 111 K HA -0.204 4.124 4.320 0.013 0.000 0.262 111 K C -0.941 175.618 176.600 -0.068 0.000 1.024 111 K CA 0.762 57.029 56.287 -0.034 0.000 0.748 111 K CB -0.918 31.572 32.500 -0.016 0.000 1.247 111 K HN 0.176 nan 8.250 nan 0.000 0.482 112 K N 0.700 121.018 120.400 -0.136 0.000 2.258 112 K HA 0.048 4.376 4.320 0.013 0.000 0.264 112 K C 0.363 176.834 176.600 -0.215 0.000 1.007 112 K CA -0.550 55.565 56.287 -0.288 0.000 0.941 112 K CB 0.426 32.482 32.500 -0.740 0.000 0.966 112 K HN 0.176 nan 8.250 nan 0.000 0.480 113 H N 2.993 121.894 119.070 -0.282 0.000 3.145 113 H HA 0.009 4.573 4.556 0.013 0.000 0.263 113 H C -0.614 174.577 175.328 -0.227 0.000 1.057 113 H CA -0.317 55.588 56.048 -0.239 0.000 1.477 113 H CB 0.065 29.651 29.762 -0.294 0.000 1.529 113 H HN 0.144 nan 8.280 nan 0.000 0.508 114 V N 7.437 127.046 119.914 -0.509 0.000 2.599 114 V HA -0.105 4.023 4.120 0.013 0.000 0.300 114 V C -0.048 175.681 176.094 -0.608 0.000 1.034 114 V CA 0.641 62.730 62.300 -0.353 0.000 1.115 114 V CB -0.359 31.333 31.823 -0.218 0.000 0.934 114 V HN 0.590 nan 8.190 nan 0.000 0.485 115 Y N 1.362 121.476 120.300 -0.310 0.000 2.631 115 Y HA 0.387 4.945 4.550 0.013 0.000 0.328 115 Y C 0.514 176.312 175.900 -0.170 0.000 1.118 115 Y CA -1.049 56.889 58.100 -0.270 0.000 1.206 115 Y CB 0.736 39.036 38.460 -0.268 0.000 1.337 115 Y HN 0.510 nan 8.280 nan 0.000 0.515 116 D N 1.344 121.793 120.400 0.081 0.000 2.339 116 D HA 0.039 4.687 4.640 0.013 0.000 0.256 116 D C 0.575 176.886 176.300 0.019 0.000 1.214 116 D CA -0.133 53.884 54.000 0.029 0.000 0.877 116 D CB 0.906 41.726 40.800 0.033 0.000 1.111 116 D HN 0.680 nan 8.370 nan 0.000 0.478 117 K N 2.747 123.150 120.400 0.004 0.000 2.442 117 K HA -0.060 4.268 4.320 0.013 0.000 0.198 117 K C 1.258 177.862 176.600 0.006 0.000 1.042 117 K CA 0.782 57.066 56.287 -0.005 0.000 0.958 117 K CB 0.096 32.609 32.500 0.022 0.000 0.766 117 K HN 0.212 nan 8.250 nan 0.000 0.474 118 A N 1.508 124.336 122.820 0.014 0.000 2.119 118 A HA -0.062 4.266 4.320 0.013 0.000 0.216 118 A C 1.285 178.877 177.584 0.014 0.000 1.152 118 A CA 0.997 53.045 52.037 0.018 0.000 0.708 118 A CB -0.028 18.984 19.000 0.020 0.000 0.805 118 A HN 0.289 nan 8.150 nan 0.000 0.460 119 D N -0.249 120.157 120.400 0.011 0.000 2.354 119 D HA 0.135 4.783 4.640 0.013 0.000 0.209 119 D C 0.528 176.821 176.300 -0.012 0.000 1.015 119 D CA 0.022 54.032 54.000 0.017 0.000 0.867 119 D CB 0.065 40.892 40.800 0.044 0.000 0.933 119 D HN 0.414 nan 8.370 nan 0.000 0.520 120 I N 1.743 122.285 120.570 -0.046 0.000 2.845 120 I HA -0.127 4.051 4.170 0.013 0.000 0.296 120 I C 0.623 176.697 176.117 -0.071 0.000 1.216 120 I CA 0.906 62.148 61.300 -0.097 0.000 1.438 120 I CB 0.297 38.209 38.000 -0.146 0.000 1.342 120 I HN -0.375 nan 8.210 nan 0.000 0.577 121 K N 7.383 127.718 120.400 -0.108 0.000 2.376 121 K HA 0.584 4.912 4.320 0.013 0.000 0.257 121 K C -1.255 175.276 176.600 -0.115 0.000 0.939 121 K CA -0.673 55.553 56.287 -0.101 0.000 0.809 121 K CB 2.009 34.427 32.500 -0.136 0.000 1.121 121 K HN 0.417 nan 8.250 nan 0.000 0.425 122 L N 4.703 125.892 121.223 -0.056 0.000 2.276 122 L HA 0.400 4.748 4.340 0.013 0.000 0.286 122 L C -0.302 176.561 176.870 -0.012 0.000 1.024 122 L CA -0.885 53.944 54.840 -0.018 0.000 0.826 122 L CB 0.589 42.707 42.059 0.098 0.000 1.211 122 L HN 0.374 nan 8.230 nan 0.000 0.422 123 I N 3.380 123.930 120.570 -0.032 0.000 2.440 123 I HA 0.177 4.355 4.170 0.013 0.000 0.294 123 I C 0.755 176.899 176.117 0.046 0.000 0.995 123 I CA -0.287 61.000 61.300 -0.022 0.000 1.306 123 I CB 1.002 38.972 38.000 -0.050 0.000 1.407 123 I HN 0.666 nan 8.210 nan 0.000 0.501 124 N N 4.433 123.151 118.700 0.029 0.000 2.710 124 N HA -0.278 4.470 4.740 0.013 0.000 0.249 124 N C -0.055 175.505 175.510 0.084 0.000 1.059 124 N CA 1.113 54.190 53.050 0.046 0.000 0.720 124 N CB -1.266 37.243 38.487 0.038 0.000 0.983 124 N HN 0.823 nan 8.380 nan 0.000 0.544 125 N N -2.590 116.169 118.700 0.098 0.000 2.815 125 N HA -0.237 4.511 4.740 0.013 0.000 0.249 125 N C -0.313 175.291 175.510 0.157 0.000 1.114 125 N CA 0.683 53.796 53.050 0.104 0.000 0.717 125 N CB -1.487 37.034 38.487 0.055 0.000 1.074 125 N HN 0.466 nan 8.380 nan 0.000 0.555 126 F N 1.573 121.555 119.950 0.054 0.000 2.629 126 F HA 0.105 4.641 4.527 0.014 0.000 0.369 126 F C 0.705 176.553 175.800 0.080 0.000 1.125 126 F CA 0.582 58.627 58.000 0.075 0.000 1.330 126 F CB 0.484 39.501 39.000 0.028 0.000 1.071 126 F HN 0.112 nan 8.300 nan 0.000 0.595 127 D N 5.942 126.262 120.400 -0.133 0.000 2.386 127 D HA 0.106 4.754 4.640 0.013 0.000 0.247 127 D C 0.478 176.660 176.300 -0.195 0.000 1.336 127 D CA -0.480 53.498 54.000 -0.038 0.000 0.976 127 D CB 0.760 41.555 40.800 -0.009 0.000 1.257 127 D HN 0.433 nan 8.370 nan 0.000 0.570 128 I N 2.879 123.302 120.570 -0.245 0.000 2.502 128 I HA -0.180 3.998 4.170 0.013 0.000 0.258 128 I C 1.190 177.219 176.117 -0.146 0.000 1.172 128 I CA 1.455 62.519 61.300 -0.393 0.000 1.430 128 I CB -0.050 37.457 38.000 -0.821 0.000 1.086 128 I HN 0.390 nan 8.210 nan 0.000 0.440 129 D N 1.030 121.368 120.400 -0.103 0.000 2.182 129 D HA -0.170 4.478 4.640 0.013 0.000 0.201 129 D C 1.539 177.823 176.300 -0.027 0.000 0.986 129 D CA 1.085 55.050 54.000 -0.058 0.000 0.847 129 D CB -0.141 40.628 40.800 -0.052 0.000 0.942 129 D HN 0.537 nan 8.370 nan 0.000 0.467 130 R N -0.462 120.035 120.500 -0.004 0.000 2.721 130 R HA 0.218 4.566 4.340 0.013 0.000 0.296 130 R C 0.091 176.131 176.300 -0.433 0.000 1.174 130 R CA -0.040 55.944 56.100 -0.194 0.000 1.129 130 R CB -0.348 29.771 30.300 -0.302 0.000 1.316 130 R HN 0.258 nan 8.270 nan 0.000 0.571 131 Y N -0.898 119.303 120.300 -0.165 0.000 2.791 131 Y HA 0.125 4.683 4.550 0.014 0.000 0.263 131 Y C 0.691 176.513 175.900 -0.131 0.000 1.089 131 Y CA -0.931 57.088 58.100 -0.136 0.000 1.253 131 Y CB 1.283 39.636 38.460 -0.178 0.000 1.360 131 Y HN 0.001 nan 8.280 nan 0.000 0.569 132 V N -0.582 119.346 119.914 0.023 0.000 2.346 132 V HA 0.183 4.311 4.120 0.013 0.000 0.320 132 V C 0.654 176.736 176.094 -0.021 0.000 1.663 132 V CA -0.234 62.060 62.300 -0.011 0.000 1.667 132 V CB -0.792 31.019 31.823 -0.020 0.000 1.465 132 V HN 0.292 nan 8.190 nan 0.000 0.524 133 T N 2.724 117.265 114.554 -0.022 0.000 2.855 133 T HA 0.335 4.693 4.350 0.013 0.000 0.314 133 T C 0.115 174.808 174.700 -0.012 0.000 1.077 133 T CA -0.163 61.925 62.100 -0.020 0.000 1.095 133 T CB 0.309 69.169 68.868 -0.013 0.000 0.987 133 T HN 0.553 nan 8.240 nan 0.000 0.546 134 L N 3.049 124.268 121.223 -0.008 0.000 2.395 134 L HA 0.327 4.675 4.340 0.013 0.000 0.269 134 L C 0.650 177.518 176.870 -0.002 0.000 1.133 134 L CA -1.098 53.740 54.840 -0.003 0.000 0.812 134 L CB 0.432 42.492 42.059 0.002 0.000 1.125 134 L HN 0.691 nan 8.230 nan 0.000 0.452 135 D N 0.921 121.321 120.400 -0.000 0.000 2.478 135 D HA -0.039 4.609 4.640 0.013 0.000 0.234 135 D C 1.159 177.458 176.300 -0.002 0.000 1.154 135 D CA -0.058 53.942 54.000 0.000 0.000 0.874 135 D CB 1.263 42.065 40.800 0.003 0.000 1.198 135 D HN 0.186 nan 8.370 nan 0.000 0.455 136 V N 2.082 121.994 119.914 -0.004 0.000 2.407 136 V HA -0.231 3.897 4.120 0.013 0.000 0.248 136 V C 2.137 178.225 176.094 -0.009 0.000 1.055 136 V CA 1.604 63.898 62.300 -0.010 0.000 1.049 136 V CB -0.354 31.462 31.823 -0.011 0.000 0.662 136 V HN 0.503 nan 8.190 nan 0.000 0.455 137 E N 0.099 120.298 120.200 -0.002 0.000 2.077 137 E HA -0.255 4.103 4.350 0.013 0.000 0.193 137 E C 2.013 178.618 176.600 0.008 0.000 0.989 137 E CA 1.273 57.675 56.400 0.003 0.000 0.800 137 E CB -0.455 29.248 29.700 0.007 0.000 0.746 137 E HN 0.684 nan 8.360 nan 0.000 0.452 138 E N 1.179 121.385 120.200 0.009 0.000 2.070 138 E HA -0.214 4.144 4.350 0.013 0.000 0.197 138 E C 2.154 178.767 176.600 0.021 0.000 1.004 138 E CA 1.319 57.729 56.400 0.017 0.000 0.805 138 E CB -0.144 29.565 29.700 0.015 0.000 0.744 138 E HN 0.184 nan 8.360 nan 0.000 0.451 139 K N 0.320 120.726 120.400 0.009 0.000 2.020 139 K HA -0.193 4.135 4.320 0.013 0.000 0.212 139 K C 2.186 178.798 176.600 0.020 0.000 1.050 139 K CA 2.224 58.514 56.287 0.006 0.000 0.929 139 K CB -0.131 32.354 32.500 -0.026 0.000 0.714 139 K HN 0.098 nan 8.250 nan 0.000 0.443 140 T N 0.470 115.025 114.554 0.001 0.000 2.684 140 T HA -0.204 4.154 4.350 0.013 0.000 0.267 140 T C 1.717 176.455 174.700 0.065 0.000 1.036 140 T CA 1.698 63.809 62.100 0.017 0.000 1.148 140 T CB -0.361 68.506 68.868 -0.002 0.000 0.863 140 T HN 0.434 nan 8.240 nan 0.000 0.436 141 E N 0.821 121.047 120.200 0.044 0.000 2.038 141 E HA -0.131 4.227 4.350 0.013 0.000 0.195 141 E C 2.184 178.814 176.600 0.050 0.000 1.000 141 E CA 1.071 57.497 56.400 0.043 0.000 0.803 141 E CB -0.268 29.452 29.700 0.034 0.000 0.750 141 E HN 0.441 nan 8.360 nan 0.000 0.448 142 L N -0.058 121.201 121.223 0.060 0.000 2.046 142 L HA -0.156 4.192 4.340 0.013 0.000 0.208 142 L C 2.454 179.355 176.870 0.052 0.000 1.077 142 L CA 0.857 55.731 54.840 0.057 0.000 0.747 142 L CB -0.422 41.676 42.059 0.064 0.000 0.896 142 L HN 0.241 nan 8.230 nan 0.000 0.432 143 F N 1.204 121.100 119.950 -0.090 0.000 2.126 143 F HA -0.256 4.278 4.527 0.012 0.000 0.299 143 F C 2.210 177.907 175.800 -0.171 0.000 1.096 143 F CA 1.777 59.684 58.000 -0.155 0.000 1.255 143 F CB -0.486 38.389 39.000 -0.208 0.000 0.997 143 F HN 0.134 nan 8.300 nan 0.000 0.479 144 N N -0.516 118.146 118.700 -0.063 0.000 2.309 144 N HA -0.138 4.610 4.740 0.013 0.000 0.182 144 N C 1.813 177.228 175.510 -0.157 0.000 1.018 144 N CA 1.038 54.009 53.050 -0.131 0.000 0.876 144 N CB 0.051 38.528 38.487 -0.017 0.000 0.972 144 N HN 0.179 nan 8.380 nan 0.000 0.434 145 V N 0.653 120.498 119.914 -0.115 0.000 2.379 145 V HA -0.138 3.990 4.120 0.013 0.000 0.245 145 V C 2.247 178.215 176.094 -0.209 0.000 1.044 145 V CA 1.088 63.327 62.300 -0.102 0.000 1.036 145 V CB -0.253 31.558 31.823 -0.021 0.000 0.664 145 V HN 0.094 nan 8.190 nan 0.000 0.453 146 V N -0.346 119.410 119.914 -0.263 0.000 2.469 146 V HA -0.216 3.912 4.120 0.013 0.000 0.251 146 V C 2.336 178.175 176.094 -0.424 0.000 1.064 146 V CA 1.591 63.687 62.300 -0.340 0.000 1.066 146 V CB -0.488 31.117 31.823 -0.363 0.000 0.667 146 V HN 0.378 nan 8.190 nan 0.000 0.461 147 V N 1.018 120.635 119.914 -0.494 0.000 2.221 147 V HA -0.243 3.885 4.120 0.013 0.000 0.240 147 V C 2.773 178.714 176.094 -0.255 0.000 1.041 147 V CA 2.429 64.481 62.300 -0.412 0.000 0.991 147 V CB -0.813 30.774 31.823 -0.394 0.000 0.634 147 V HN 0.778 nan 8.190 nan 0.000 0.450 148 S N -0.163 115.419 115.700 -0.195 0.000 2.407 148 S HA -0.271 4.207 4.470 0.013 0.000 0.235 148 S C 1.950 176.450 174.600 -0.167 0.000 1.036 148 S CA 2.122 60.236 58.200 -0.142 0.000 1.013 148 S CB -0.830 62.314 63.200 -0.094 0.000 0.820 148 S HN 0.446 nan 8.310 nan 0.000 0.476 149 L N 0.424 121.504 121.223 -0.239 0.000 2.056 149 L HA 0.071 4.419 4.340 0.013 0.000 0.207 149 L C 2.536 179.267 176.870 -0.231 0.000 1.078 149 L CA 1.391 56.050 54.840 -0.303 0.000 0.749 149 L CB -0.348 41.402 42.059 -0.516 0.000 0.901 149 L HN 0.336 nan 8.230 nan 0.000 0.433 150 I N -1.303 119.131 120.570 -0.226 0.000 2.439 150 I HA -0.213 3.965 4.170 0.013 0.000 0.251 150 I C 2.596 178.662 176.117 -0.086 0.000 1.139 150 I CA 0.741 61.955 61.300 -0.142 0.000 1.438 150 I CB -0.256 37.631 38.000 -0.188 0.000 1.085 150 I HN 0.156 nan 8.210 nan 0.000 0.427 151 R N 1.004 121.436 120.500 -0.114 0.000 2.082 151 R HA -0.148 4.200 4.340 0.013 0.000 0.228 151 R C 2.535 178.770 176.300 -0.108 0.000 1.140 151 R CA 1.703 57.748 56.100 -0.092 0.000 0.920 151 R CB -0.731 29.511 30.300 -0.097 0.000 0.828 151 R HN 0.330 nan 8.270 nan 0.000 0.430 152 A N 0.705 123.426 122.820 -0.165 0.000 1.884 152 A HA -0.205 4.123 4.320 0.013 0.000 0.219 152 A C 1.639 178.983 177.584 -0.401 0.000 1.197 152 A CA 1.618 53.463 52.037 -0.320 0.000 0.637 152 A CB -0.834 17.897 19.000 -0.447 0.000 0.827 152 A HN 0.489 nan 8.150 nan 0.000 0.450 153 Y N 0.051 120.282 120.300 -0.116 0.000 2.493 153 Y HA 0.214 4.773 4.550 0.014 0.000 0.275 153 Y C 0.857 176.735 175.900 -0.036 0.000 1.183 153 Y CA 0.417 58.481 58.100 -0.060 0.000 1.258 153 Y CB -0.523 37.894 38.460 -0.072 0.000 1.108 153 Y HN 0.254 nan 8.280 nan 0.000 0.521 154 T N 1.072 115.656 114.554 0.049 0.000 3.639 154 T HA -0.243 4.115 4.350 0.013 0.000 0.386 154 T C -0.108 174.647 174.700 0.092 0.000 0.764 154 T CA 0.255 62.385 62.100 0.050 0.000 1.954 154 T CB -2.002 66.882 68.868 0.027 0.000 1.755 154 T HN 0.249 nan 8.240 nan 0.000 0.715 155 L N 0.989 122.277 121.223 0.107 0.000 2.361 155 L HA 0.197 4.545 4.340 0.013 0.000 0.278 155 L C 1.770 178.770 176.870 0.216 0.000 1.113 155 L CA -0.047 54.876 54.840 0.138 0.000 0.849 155 L CB 0.544 42.679 42.059 0.126 0.000 1.155 155 L HN 0.329 nan 8.230 nan 0.000 0.452 156 Q N 2.425 122.295 119.800 0.116 0.000 2.425 156 Q HA 0.045 4.393 4.340 0.013 0.000 0.204 156 Q C -0.445 175.470 176.000 -0.141 0.000 0.933 156 Q CA 0.246 56.114 55.803 0.110 0.000 0.939 156 Q CB 0.265 29.049 28.738 0.076 0.000 1.044 156 Q HN 0.875 nan 8.270 nan 0.000 0.513 157 N N -2.311 115.990 118.700 -0.666 0.000 3.545 157 N HA -0.006 4.742 4.740 0.013 0.000 0.227 157 N C -0.313 174.341 175.510 -1.427 0.000 1.380 157 N CA -0.576 51.529 53.050 -1.575 0.000 0.892 157 N CB -0.109 37.990 38.487 -0.646 0.000 1.441 157 N HN -0.062 nan 8.380 nan 0.000 0.497 158 I N 0.009 119.816 120.570 -1.273 0.000 2.530 158 I HA -0.128 4.050 4.170 0.013 0.000 0.257 158 I C 0.913 176.942 176.117 -0.148 0.000 1.179 158 I CA 1.259 62.312 61.300 -0.412 0.000 1.440 158 I CB -0.142 37.762 38.000 -0.159 0.000 1.087 158 I HN 0.588 nan 8.210 nan 0.000 0.440 159 F N 0.758 120.565 119.950 -0.238 0.000 2.084 159 F HA -0.262 4.264 4.527 -0.002 0.000 0.296 159 F C 2.188 177.989 175.800 0.002 0.000 1.111 159 F CA 0.899 58.889 58.000 -0.016 0.000 1.224 159 F CB -0.291 38.708 39.000 -0.002 0.000 0.991 159 F HN 0.116 nan 8.300 nan 0.000 0.471 160 D N 0.328 120.812 120.400 0.140 0.000 2.182 160 D HA -0.163 4.485 4.640 0.013 0.000 0.201 160 D C 1.941 178.317 176.300 0.127 0.000 0.986 160 D CA 0.731 54.798 54.000 0.111 0.000 0.847 160 D CB -0.407 40.432 40.800 0.064 0.000 0.942 160 D HN 0.140 nan 8.370 nan 0.000 0.467 161 L N -0.346 120.921 121.223 0.074 0.000 2.027 161 L HA -0.150 4.197 4.340 0.013 0.000 0.206 161 L C 1.867 178.827 176.870 0.150 0.000 1.074 161 L CA 1.596 56.487 54.840 0.085 0.000 0.745 161 L CB -0.796 41.308 42.059 0.075 0.000 0.898 161 L HN -0.031 nan 8.230 nan 0.000 0.433 162 Y N 0.545 120.920 120.300 0.125 0.000 2.070 162 Y HA -0.244 4.313 4.550 0.012 0.000 0.280 162 Y C 2.596 178.525 175.900 0.048 0.000 1.148 162 Y CA 1.469 59.608 58.100 0.064 0.000 1.125 162 Y CB -1.131 37.319 38.460 -0.017 0.000 0.975 162 Y HN 0.269 nan 8.280 nan 0.000 0.492 163 D N -0.617 119.908 120.400 0.208 0.000 2.149 163 D HA -0.243 4.405 4.640 0.013 0.000 0.194 163 D C 2.124 178.477 176.300 0.088 0.000 1.001 163 D CA 1.431 55.492 54.000 0.102 0.000 0.849 163 D CB -0.820 40.033 40.800 0.088 0.000 0.939 163 D HN 0.292 nan 8.370 nan 0.000 0.449 164 F N 1.294 121.246 119.950 0.003 0.000 2.075 164 F HA -0.187 4.347 4.527 0.012 0.000 0.297 164 F C 2.196 177.976 175.800 -0.033 0.000 1.113 164 F CA 1.105 59.070 58.000 -0.058 0.000 1.218 164 F CB -0.180 38.750 39.000 -0.117 0.000 0.984 164 F HN -0.125 nan 8.300 nan 0.000 0.472 165 I N 0.433 121.201 120.570 0.329 0.000 2.264 165 I HA -0.300 3.878 4.170 0.013 0.000 0.248 165 I C 2.102 178.259 176.117 0.067 0.000 1.111 165 I CA 1.503 62.941 61.300 0.230 0.000 1.382 165 I CB -1.466 36.680 38.000 0.243 0.000 1.060 165 I HN 0.186 nan 8.210 nan 0.000 0.418 166 D N 0.903 121.326 120.400 0.038 0.000 2.133 166 D HA -0.206 4.442 4.640 0.013 0.000 0.192 166 D C 2.156 178.418 176.300 -0.064 0.000 1.001 166 D CA 1.492 55.481 54.000 -0.019 0.000 0.844 166 D CB 0.077 40.859 40.800 -0.030 0.000 0.944 166 D HN 0.480 nan 8.370 nan 0.000 0.447 167 E N -0.282 119.838 120.200 -0.134 0.000 2.021 167 E HA -0.029 4.329 4.350 0.013 0.000 0.191 167 E C 1.282 177.777 176.600 -0.175 0.000 0.971 167 E CA 0.569 56.865 56.400 -0.173 0.000 0.825 167 E CB -0.072 29.477 29.700 -0.251 0.000 0.788 167 E HN 0.229 nan 8.360 nan 0.000 0.460 168 N N 0.539 119.051 118.700 -0.313 0.000 2.370 168 N HA 0.045 4.793 4.740 0.013 0.000 0.198 168 N C 1.223 176.779 175.510 0.076 0.000 1.156 168 N CA 0.431 53.368 53.050 -0.188 0.000 0.839 168 N CB 0.331 38.568 38.487 -0.417 0.000 0.989 168 N HN 0.147 nan 8.380 nan 0.000 0.468 169 G N 2.223 111.056 108.800 0.056 0.000 2.672 169 G HA2 -0.366 3.602 3.960 0.013 0.000 0.218 169 G HA3 -0.366 3.602 3.960 0.013 0.000 0.218 169 G C 1.271 176.263 174.900 0.153 0.000 1.238 169 G CA 1.039 46.229 45.100 0.150 0.000 0.791 169 G HN 0.408 nan 8.290 nan 0.000 0.606 170 E N 0.012 120.248 120.200 0.060 0.000 2.130 170 E HA -0.132 4.226 4.350 0.013 0.000 0.196 170 E C 2.654 179.254 176.600 -0.001 0.000 0.998 170 E CA 1.583 58.000 56.400 0.029 0.000 0.806 170 E CB -0.599 29.098 29.700 -0.004 0.000 0.738 170 E HN 0.471 nan 8.360 nan 0.000 0.459 171 T N 0.192 114.715 114.554 -0.051 0.000 2.759 171 T HA -0.194 4.164 4.350 0.013 0.000 0.269 171 T C 1.197 175.650 174.700 -0.412 0.000 1.042 171 T CA 1.485 63.425 62.100 -0.266 0.000 1.140 171 T CB -0.328 68.293 68.868 -0.412 0.000 0.864 171 T HN 0.304 nan 8.240 nan 0.000 0.455 172 Y N 0.530 120.869 120.300 0.066 0.000 2.449 172 Y HA 0.471 5.029 4.550 0.013 0.000 0.254 172 Y C 1.810 177.738 175.900 0.047 0.000 1.140 172 Y CA -0.376 57.763 58.100 0.065 0.000 1.272 172 Y CB 0.084 38.598 38.460 0.090 0.000 1.114 172 Y HN 0.306 nan 8.280 nan 0.000 0.525 173 G N 1.012 109.900 108.800 0.146 0.000 2.171 173 G HA2 -0.230 3.738 3.960 0.013 0.000 0.238 173 G HA3 -0.230 3.738 3.960 0.013 0.000 0.238 173 G C -0.422 174.541 174.900 0.104 0.000 1.039 173 G CA -0.179 44.977 45.100 0.093 0.000 0.759 173 G HN 0.229 nan 8.290 nan 0.000 0.501 174 L N 0.390 121.694 121.223 0.136 0.000 2.330 174 L HA 0.833 5.181 4.340 0.013 0.000 0.271 174 L C 0.947 177.874 176.870 0.095 0.000 1.013 174 L CA -0.450 54.461 54.840 0.118 0.000 0.816 174 L CB 2.035 44.180 42.059 0.143 0.000 1.287 174 L HN 0.374 nan 8.230 nan 0.000 0.435 175 T N -2.719 111.881 114.554 0.077 0.000 2.807 175 T HA 0.476 4.834 4.350 0.013 0.000 0.277 175 T C 1.191 175.934 174.700 0.071 0.000 1.006 175 T CA -0.854 61.279 62.100 0.054 0.000 1.006 175 T CB 1.612 70.494 68.868 0.023 0.000 1.274 175 T HN 0.219 nan 8.240 nan 0.000 0.569 176 I N 1.178 121.766 120.570 0.029 0.000 2.110 176 I HA -0.112 4.066 4.170 0.013 0.000 0.236 176 I C 2.147 178.280 176.117 0.026 0.000 1.068 176 I CA 1.335 62.639 61.300 0.007 0.000 1.333 176 I CB -1.611 36.291 38.000 -0.163 0.000 1.054 176 I HN 0.605 nan 8.210 nan 0.000 0.402 177 N N 0.890 119.580 118.700 -0.017 0.000 2.586 177 N HA -0.172 4.576 4.740 0.013 0.000 0.191 177 N C 1.581 177.107 175.510 0.027 0.000 1.085 177 N CA 0.762 53.808 53.050 -0.006 0.000 0.921 177 N CB -0.228 38.242 38.487 -0.028 0.000 0.954 177 N HN 0.263 nan 8.380 nan 0.000 0.448 178 L N -0.587 120.665 121.223 0.049 0.000 2.269 178 L HA 0.136 4.484 4.340 0.013 0.000 0.200 178 L C 1.994 178.914 176.870 0.082 0.000 1.069 178 L CA 0.659 55.532 54.840 0.054 0.000 0.804 178 L CB -0.594 41.497 42.059 0.053 0.000 0.987 178 L HN -0.178 nan 8.230 nan 0.000 0.468 179 V N 0.809 120.795 119.914 0.121 0.000 2.231 179 V HA -0.386 3.742 4.120 0.013 0.000 0.250 179 V C 2.371 178.554 176.094 0.150 0.000 1.058 179 V CA 2.184 64.572 62.300 0.147 0.000 1.022 179 V CB -0.743 31.209 31.823 0.216 0.000 0.640 179 V HN 0.540 nan 8.190 nan 0.000 0.445 180 N N -0.108 118.702 118.700 0.183 0.000 2.096 180 N HA -0.253 4.495 4.740 0.013 0.000 0.195 180 N C 1.863 177.426 175.510 0.089 0.000 1.017 180 N CA 2.006 55.148 53.050 0.153 0.000 0.870 180 N CB -0.376 38.186 38.487 0.124 0.000 1.024 180 N HN 0.741 nan 8.380 nan 0.000 0.434 181 E N 0.223 120.460 120.200 0.062 0.000 2.371 181 E HA -0.016 4.342 4.350 0.013 0.000 0.194 181 E C 1.436 178.054 176.600 0.030 0.000 1.012 181 E CA 0.184 56.603 56.400 0.032 0.000 0.860 181 E CB 0.333 30.041 29.700 0.015 0.000 0.811 181 E HN 0.054 nan 8.360 nan 0.000 0.502 182 V N 2.052 121.999 119.914 0.056 0.000 2.300 182 V HA -0.160 3.968 4.120 0.013 0.000 0.241 182 V C 2.459 178.589 176.094 0.060 0.000 1.034 182 V CA 1.486 63.823 62.300 0.062 0.000 1.021 182 V CB -0.368 31.517 31.823 0.103 0.000 0.662 182 V HN 0.485 nan 8.190 nan 0.000 0.458 183 I N 0.264 120.900 120.570 0.110 0.000 2.756 183 I HA 0.111 4.289 4.170 0.013 0.000 0.262 183 I C 1.261 177.400 176.117 0.037 0.000 1.225 183 I CA 0.518 61.890 61.300 0.121 0.000 1.472 183 I CB -0.612 37.480 38.000 0.152 0.000 1.094 183 I HN 0.159 nan 8.210 nan 0.000 0.454 184 A N 1.673 124.509 122.820 0.028 0.000 2.531 184 A HA 0.374 4.702 4.320 0.013 0.000 0.236 184 A C 1.594 179.162 177.584 -0.027 0.000 1.062 184 A CA 0.819 52.864 52.037 0.014 0.000 0.760 184 A CB -0.513 18.494 19.000 0.011 0.000 0.995 184 A HN 0.973 nan 8.150 nan 0.000 0.501 185 G N 1.572 110.362 108.800 -0.017 0.000 2.779 185 G HA2 -0.304 3.664 3.960 0.013 0.000 0.230 185 G HA3 -0.304 3.664 3.960 0.013 0.000 0.230 185 G C 0.915 175.781 174.900 -0.056 0.000 1.243 185 G CA 0.659 45.736 45.100 -0.038 0.000 0.769 185 G HN 0.760 nan 8.290 nan 0.000 0.516 186 K N 2.070 122.397 120.400 -0.121 0.000 2.706 186 K HA 0.104 4.432 4.320 0.013 0.000 0.217 186 K C 2.321 178.943 176.600 0.037 0.000 1.019 186 K CA 1.131 57.330 56.287 -0.146 0.000 1.181 186 K CB -0.099 32.040 32.500 -0.600 0.000 0.940 186 K HN 0.746 nan 8.250 nan 0.000 0.491 187 T N -1.789 112.796 114.554 0.052 0.000 2.746 187 T HA -0.130 4.228 4.350 0.013 0.000 0.267 187 T C 1.992 176.763 174.700 0.119 0.000 1.039 187 T CA 1.616 63.772 62.100 0.093 0.000 1.142 187 T CB -0.249 68.664 68.868 0.075 0.000 0.866 187 T HN 0.309 nan 8.240 nan 0.000 0.444 188 G N 0.923 109.781 108.800 0.097 0.000 2.672 188 G HA2 -0.277 3.691 3.960 0.013 0.000 0.218 188 G HA3 -0.277 3.691 3.960 0.013 0.000 0.218 188 G C 1.268 176.253 174.900 0.143 0.000 1.238 188 G CA 1.121 46.275 45.100 0.090 0.000 0.791 188 G HN 0.477 nan 8.290 nan 0.000 0.606 189 F N 1.044 121.010 119.950 0.027 0.000 2.141 189 F HA -0.203 4.332 4.527 0.012 0.000 0.300 189 F C 2.813 178.636 175.800 0.039 0.000 1.079 189 F CA 1.724 59.764 58.000 0.066 0.000 1.264 189 F CB -0.146 38.945 39.000 0.152 0.000 1.011 189 F HN 0.044 nan 8.300 nan 0.000 0.487 190 M N -0.265 119.529 119.600 0.324 0.000 2.059 190 M HA -0.244 4.244 4.480 0.013 0.000 0.259 190 M C 2.308 178.595 176.300 -0.023 0.000 1.072 190 M CA 1.978 57.310 55.300 0.054 0.000 1.117 190 M CB -1.252 31.364 32.600 0.026 0.000 1.320 190 M HN 0.046 nan 8.290 nan 0.000 0.408 191 K N 0.708 121.162 120.400 0.091 0.000 2.173 191 K HA -0.178 4.150 4.320 0.013 0.000 0.207 191 K C 1.722 178.357 176.600 0.059 0.000 1.046 191 K CA 1.309 57.664 56.287 0.114 0.000 0.929 191 K CB -0.312 32.236 32.500 0.081 0.000 0.720 191 K HN 0.154 nan 8.250 nan 0.000 0.453 192 L N 0.315 121.545 121.223 0.011 0.000 2.017 192 L HA -0.146 4.202 4.340 0.013 0.000 0.208 192 L C 2.193 179.051 176.870 -0.020 0.000 1.073 192 L CA 1.381 56.201 54.840 -0.033 0.000 0.745 192 L CB -0.454 41.525 42.059 -0.133 0.000 0.894 192 L HN 0.178 nan 8.230 nan 0.000 0.432 193 L N -1.892 119.302 121.223 -0.049 0.000 2.017 193 L HA -0.209 4.139 4.340 0.013 0.000 0.208 193 L C 2.322 179.154 176.870 -0.062 0.000 1.073 193 L CA 1.156 55.928 54.840 -0.114 0.000 0.745 193 L CB -0.589 41.304 42.059 -0.276 0.000 0.894 193 L HN 0.186 nan 8.230 nan 0.000 0.432 194 F N 0.059 120.027 119.950 0.029 0.000 2.699 194 F HA -0.119 4.419 4.527 0.018 0.000 0.298 194 F C 1.963 177.789 175.800 0.043 0.000 1.154 194 F CA 0.597 58.612 58.000 0.025 0.000 1.457 194 F CB -0.601 38.401 39.000 0.005 0.000 1.106 194 F HN 0.126 nan 8.300 nan 0.000 0.585 195 D N -0.974 119.535 120.400 0.182 0.000 2.324 195 D HA 0.061 4.709 4.640 0.013 0.000 0.212 195 D C 2.491 178.878 176.300 0.144 0.000 0.984 195 D CA 0.971 55.050 54.000 0.131 0.000 0.885 195 D CB -0.574 40.256 40.800 0.049 0.000 0.996 195 D HN 0.229 nan 8.370 nan 0.000 0.505 196 G N 1.309 110.166 108.800 0.094 0.000 2.587 196 G HA2 -0.266 3.702 3.960 0.013 0.000 0.217 196 G HA3 -0.266 3.702 3.960 0.013 0.000 0.217 196 G C 1.713 176.672 174.900 0.098 0.000 1.240 196 G CA 1.777 46.917 45.100 0.066 0.000 0.794 196 G HN 0.357 nan 8.290 nan 0.000 0.580 197 A N 0.054 122.944 122.820 0.117 0.000 1.884 197 A HA -0.183 4.145 4.320 0.013 0.000 0.219 197 A C 2.241 179.911 177.584 0.143 0.000 1.197 197 A CA 2.149 54.261 52.037 0.124 0.000 0.637 197 A CB -0.971 18.134 19.000 0.176 0.000 0.827 197 A HN 0.630 nan 8.150 nan 0.000 0.450 198 Y N 1.200 121.537 120.300 0.063 0.000 2.049 198 Y HA -0.330 4.227 4.550 0.012 0.000 0.277 198 Y C 2.768 178.679 175.900 0.019 0.000 1.143 198 Y CA 2.611 60.731 58.100 0.033 0.000 1.115 198 Y CB -0.465 38.010 38.460 0.025 0.000 0.975 198 Y HN 0.589 nan 8.280 nan 0.000 0.487 199 Q N -0.130 119.864 119.800 0.322 0.000 2.437 199 Q HA -0.187 4.161 4.340 0.013 0.000 0.210 199 Q C 1.934 177.948 176.000 0.023 0.000 0.972 199 Q CA 1.287 57.185 55.803 0.158 0.000 0.903 199 Q CB -0.285 28.569 28.738 0.193 0.000 0.967 199 Q HN 0.332 nan 8.270 nan 0.000 0.486 200 R N 1.835 122.344 120.500 0.015 0.000 2.080 200 R HA -0.044 4.304 4.340 0.013 0.000 0.222 200 R C 2.230 178.504 176.300 -0.043 0.000 1.107 200 R CA 1.906 58.001 56.100 -0.008 0.000 0.980 200 R CB -0.637 29.665 30.300 0.004 0.000 0.879 200 R HN 0.366 nan 8.270 nan 0.000 0.439 201 S N -0.436 115.218 115.700 -0.076 0.000 2.453 201 S HA -0.051 4.427 4.470 0.013 0.000 0.231 201 S C 1.832 176.346 174.600 -0.143 0.000 1.005 201 S CA 0.811 58.951 58.200 -0.101 0.000 0.949 201 S CB -0.157 62.977 63.200 -0.110 0.000 0.774 201 S HN 0.358 nan 8.310 nan 0.000 0.510 202 K N 1.278 121.558 120.400 -0.200 0.000 2.515 202 K HA 0.078 4.406 4.320 0.013 0.000 0.196 202 K C 1.267 177.813 176.600 -0.089 0.000 1.038 202 K CA 0.042 56.217 56.287 -0.187 0.000 0.967 202 K CB -0.004 32.360 32.500 -0.226 0.000 0.780 202 K HN 0.540 nan 8.250 nan 0.000 0.483 203 R N 0.000 120.460 120.500 -0.066 0.000 2.786 203 R HA 0.000 4.348 4.340 0.013 0.000 0.208 203 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 203 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535