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 1bvt_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGSFNG EAVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADRIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GCLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.739 174.700 0.065 0.000 1.109 7 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 7 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 8 V N 2.880 122.850 119.914 0.094 0.000 2.313 8 V HA 0.579 4.699 4.120 -0.000 0.000 0.278 8 V C -1.183 174.991 176.094 0.133 0.000 1.017 8 V CA -0.543 61.831 62.300 0.125 0.000 0.823 8 V CB 0.892 32.760 31.823 0.074 0.000 1.010 8 V HN 0.388 nan 8.190 nan 0.000 0.443 9 I N 7.292 127.968 120.570 0.177 0.000 2.312 9 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 9 I C 0.517 176.676 176.117 0.071 0.000 1.008 9 I CA -0.210 61.150 61.300 0.101 0.000 1.226 9 I CB 1.204 39.237 38.000 0.055 0.000 1.371 9 I HN 0.561 nan 8.210 nan 0.000 0.468 10 K N 4.678 125.104 120.400 0.044 0.000 2.240 10 K HA 0.578 4.898 4.320 -0.000 0.000 0.237 10 K C -0.726 175.884 176.600 0.016 0.000 1.027 10 K CA -0.695 55.614 56.287 0.036 0.000 0.937 10 K CB 1.218 33.738 32.500 0.034 0.000 1.171 10 K HN 0.438 nan 8.250 nan 0.000 0.479 11 N N 0.025 118.736 118.700 0.019 0.000 2.648 11 N HA 0.087 4.827 4.740 -0.000 0.000 0.272 11 N C -1.542 173.974 175.510 0.010 0.000 1.118 11 N CA -0.287 52.768 53.050 0.008 0.000 0.973 11 N CB 1.468 39.958 38.487 0.005 0.000 1.565 11 N HN 0.656 nan 8.380 nan 0.000 0.542 12 E N 1.004 121.206 120.200 0.004 0.000 2.468 12 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 12 E C -0.403 176.196 176.600 -0.002 0.000 1.192 12 E CA 1.048 57.448 56.400 0.001 0.000 1.016 12 E CB 0.250 29.948 29.700 -0.003 0.000 0.980 12 E HN 0.684 nan 8.360 nan 0.000 0.467 13 T N -0.022 114.528 114.554 -0.007 0.000 0.626 13 T HA -0.111 4.239 4.350 -0.000 0.000 0.764 13 T C 0.774 175.464 174.700 -0.017 0.000 0.991 13 T CA 0.755 62.846 62.100 -0.015 0.000 4.028 13 T CB -1.850 67.008 68.868 -0.016 0.000 2.274 13 T HN 1.664 nan 8.240 nan 0.000 0.391 14 G N 2.471 111.253 108.800 -0.030 0.000 2.272 14 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.280 14 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.280 14 G C 0.319 175.219 174.900 -0.000 0.000 1.067 14 G CA 0.225 45.303 45.100 -0.036 0.000 0.902 14 G HN 1.879 nan 8.290 nan 0.000 0.500 15 T N -0.062 114.495 114.554 0.005 0.000 2.581 15 T HA 0.032 4.382 4.350 -0.000 0.000 0.227 15 T C 0.944 175.681 174.700 0.061 0.000 1.023 15 T CA 1.134 63.251 62.100 0.028 0.000 1.158 15 T CB 0.118 69.001 68.868 0.025 0.000 1.013 15 T HN 0.489 nan 8.240 nan 0.000 0.462 16 I N 2.916 123.522 120.570 0.059 0.000 2.509 16 I HA 0.451 4.620 4.170 -0.000 0.000 0.293 16 I C 0.010 176.175 176.117 0.080 0.000 1.020 16 I CA -0.668 60.681 61.300 0.082 0.000 1.088 16 I CB 2.243 40.280 38.000 0.061 0.000 1.267 16 I HN 0.505 nan 8.210 nan 0.000 0.430 17 S N 6.238 122.004 115.700 0.110 0.000 2.540 17 S HA 0.673 5.143 4.470 -0.000 0.000 0.275 17 S C -0.668 174.029 174.600 0.161 0.000 1.123 17 S CA -0.637 57.632 58.200 0.114 0.000 0.907 17 S CB 2.389 65.650 63.200 0.101 0.000 1.081 17 S HN 0.592 nan 8.310 nan 0.000 0.476 18 I N -0.213 120.471 120.570 0.190 0.000 2.569 18 I HA 0.918 5.088 4.170 -0.000 0.000 0.296 18 I C -0.595 175.749 176.117 0.378 0.000 1.028 18 I CA -0.489 60.992 61.300 0.302 0.000 1.082 18 I CB 2.151 40.333 38.000 0.302 0.000 1.264 18 I HN 0.552 nan 8.210 nan 0.000 0.429 19 S N 4.457 120.373 115.700 0.360 0.000 2.594 19 S HA 0.340 4.810 4.470 -0.000 0.000 0.296 19 S C -0.814 173.765 174.600 -0.035 0.000 1.124 19 S CA -0.591 57.711 58.200 0.170 0.000 1.011 19 S CB 1.760 64.999 63.200 0.064 0.000 1.016 19 S HN 0.864 nan 8.310 nan 0.000 0.485 20 Q N 3.909 123.391 119.800 -0.530 0.000 2.314 20 Q HA 0.377 4.717 4.340 -0.000 0.000 0.258 20 Q C 0.157 175.814 176.000 -0.571 0.000 0.954 20 Q CA -0.240 54.882 55.803 -1.134 0.000 0.890 20 Q CB 0.841 28.568 28.738 -1.685 0.000 1.210 20 Q HN 0.898 nan 8.270 nan 0.000 0.410 21 L N 2.627 123.543 121.223 -0.512 0.000 2.362 21 L HA 0.161 4.501 4.340 -0.000 0.000 0.204 21 L C 0.563 177.235 176.870 -0.330 0.000 1.060 21 L CA 0.246 54.893 54.840 -0.322 0.000 0.827 21 L CB 0.170 42.078 42.059 -0.252 0.000 1.027 21 L HN 0.755 nan 8.230 nan 0.000 0.474 22 N N -1.083 117.372 118.700 -0.408 0.000 3.316 22 N HA 0.048 4.788 4.740 -0.000 0.000 0.300 22 N C 0.346 175.679 175.510 -0.295 0.000 1.567 22 N CA -0.351 52.506 53.050 -0.322 0.000 0.821 22 N CB 0.653 38.934 38.487 -0.343 0.000 1.748 22 N HN -0.098 nan 8.380 nan 0.000 0.603 23 K N 0.075 120.384 120.400 -0.150 0.000 2.059 23 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 23 K C 0.361 176.995 176.600 0.056 0.000 1.050 23 K CA 2.211 58.484 56.287 -0.023 0.000 0.927 23 K CB -0.556 31.966 32.500 0.036 0.000 0.714 23 K HN 0.596 nan 8.250 nan 0.000 0.447 24 N N 0.028 118.710 118.700 -0.030 0.000 2.204 24 N HA 0.147 4.886 4.740 -0.000 0.000 0.219 24 N C -1.482 174.018 175.510 -0.016 0.000 1.151 24 N CA -0.380 52.690 53.050 0.033 0.000 0.867 24 N CB 1.635 40.144 38.487 0.038 0.000 1.043 24 N HN -0.091 nan 8.380 nan 0.000 0.516 25 V N 0.959 120.791 119.914 -0.137 0.000 2.483 25 V HA 0.466 4.585 4.120 -0.000 0.000 0.297 25 V C -1.150 174.869 176.094 -0.125 0.000 1.027 25 V CA -0.773 61.447 62.300 -0.133 0.000 0.855 25 V CB 0.956 32.557 31.823 -0.371 0.000 0.995 25 V HN 0.152 nan 8.190 nan 0.000 0.424 26 W N 2.584 123.816 121.300 -0.115 0.000 2.882 26 W HA 0.787 5.447 4.660 -0.000 0.000 0.345 26 W C -0.669 175.836 176.519 -0.023 0.000 1.125 26 W CA -0.880 56.446 57.345 -0.032 0.000 1.167 26 W CB 1.804 31.294 29.460 0.051 0.000 1.431 26 W HN 0.279 nan 8.180 nan 0.000 0.543 27 V N 1.907 121.952 119.914 0.219 0.000 2.417 27 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 27 V C -0.491 175.714 176.094 0.186 0.000 1.024 27 V CA -0.940 61.424 62.300 0.108 0.000 0.861 27 V CB 0.838 32.675 31.823 0.023 0.000 0.985 27 V HN 0.577 nan 8.190 nan 0.000 0.436 28 H N 1.165 120.287 119.070 0.086 0.000 2.459 28 H HA 0.804 5.360 4.556 -0.000 0.000 0.332 28 H C -0.640 174.721 175.328 0.056 0.000 1.094 28 H CA -0.582 55.514 56.048 0.080 0.000 1.224 28 H CB 1.539 31.334 29.762 0.054 0.000 1.449 28 H HN 0.477 nan 8.280 nan 0.000 0.484 29 T N 3.917 118.581 114.554 0.182 0.000 2.881 29 T HA 0.351 4.701 4.350 -0.000 0.000 0.291 29 T C -0.760 174.058 174.700 0.197 0.000 0.990 29 T CA -0.845 61.335 62.100 0.133 0.000 0.976 29 T CB 1.227 70.156 68.868 0.101 0.000 0.970 29 T HN 0.692 nan 8.240 nan 0.000 0.438 30 E N 1.776 122.126 120.200 0.250 0.000 2.277 30 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 30 E C -0.780 176.032 176.600 0.354 0.000 0.901 30 E CA -0.758 55.815 56.400 0.289 0.000 0.782 30 E CB 1.634 31.547 29.700 0.354 0.000 1.228 30 E HN 0.449 nan 8.360 nan 0.000 0.424 31 L N 1.691 123.031 121.223 0.195 0.000 2.257 31 L HA 0.635 4.975 4.340 -0.000 0.000 0.290 31 L C 0.406 177.144 176.870 -0.220 0.000 1.044 31 L CA -0.702 54.171 54.840 0.055 0.000 0.810 31 L CB 1.068 43.125 42.059 -0.003 0.000 1.193 31 L HN 0.542 nan 8.230 nan 0.000 0.425 32 G N 1.530 109.934 108.800 -0.659 0.000 2.478 32 G HA2 0.596 4.556 3.960 -0.000 0.000 0.317 32 G HA3 0.596 4.556 3.960 -0.000 0.000 0.317 32 G C -0.704 173.588 174.900 -1.014 0.000 1.259 32 G CA -0.334 43.872 45.100 -1.491 0.000 0.933 32 G HN 0.557 nan 8.290 nan 0.000 0.478 33 S N 0.676 115.866 115.700 -0.850 0.000 2.619 33 S HA 0.720 5.190 4.470 -0.000 0.000 0.280 33 S C -1.370 172.802 174.600 -0.715 0.000 1.150 33 S CA -0.814 57.035 58.200 -0.584 0.000 0.978 33 S CB 1.340 64.332 63.200 -0.347 0.000 1.041 33 S HN 0.362 nan 8.310 nan 0.000 0.485 34 F N 3.174 123.025 119.950 -0.165 0.000 2.646 34 F HA 0.501 5.028 4.527 -0.000 0.000 0.364 34 F C 0.853 176.613 175.800 -0.066 0.000 1.137 34 F CA -0.452 57.492 58.000 -0.093 0.000 1.085 34 F CB 0.731 39.691 39.000 -0.067 0.000 1.331 34 F HN 0.736 nan 8.300 nan 0.000 0.472 35 N N 1.086 119.823 118.700 0.062 0.000 1.293 35 N HA -0.225 4.514 4.740 -0.000 0.000 0.140 35 N C 0.633 176.151 175.510 0.013 0.000 0.753 35 N CA 1.419 54.490 53.050 0.035 0.000 0.979 35 N CB -1.006 37.515 38.487 0.057 0.000 1.228 35 N HN 0.720 nan 8.380 nan 0.000 0.509 36 G N 0.639 109.452 108.800 0.022 0.000 2.696 36 G HA2 0.516 4.476 3.960 -0.000 0.000 0.329 36 G HA3 0.516 4.476 3.960 -0.000 0.000 0.329 36 G C 0.427 175.336 174.900 0.016 0.000 0.973 36 G CA 0.108 45.215 45.100 0.011 0.000 1.257 36 G HN 0.528 nan 8.290 nan 0.000 0.456 37 E N 1.033 121.236 120.200 0.004 0.000 1.833 37 E HA 0.209 4.559 4.350 -0.000 0.000 0.220 37 E C 0.866 177.455 176.600 -0.019 0.000 1.055 37 E CA 0.042 56.447 56.400 0.008 0.000 1.368 37 E CB 0.066 29.787 29.700 0.035 0.000 4.088 37 E HN 0.862 nan 8.360 nan 0.000 0.925 38 A N 1.663 124.445 122.820 -0.063 0.000 1.534 38 A HA -0.076 4.244 4.320 -0.000 0.000 0.318 38 A C -0.281 177.258 177.584 -0.075 0.000 1.053 38 A CA 1.326 53.298 52.037 -0.108 0.000 1.439 38 A CB -0.401 18.553 19.000 -0.077 0.000 0.729 38 A HN 0.178 nan 8.150 nan 0.000 0.169 39 V N 5.663 125.476 119.914 -0.169 0.000 3.077 39 V HA 0.724 4.844 4.120 -0.000 0.000 0.299 39 V C -2.531 173.735 176.094 0.287 0.000 1.276 39 V CA -0.993 61.352 62.300 0.076 0.000 0.993 39 V CB 3.019 34.935 31.823 0.154 0.000 1.076 39 V HN 0.860 nan 8.190 nan 0.000 0.434 40 P HA 0.340 nan 4.420 nan 0.000 0.292 40 P C -0.874 176.719 177.300 0.487 0.000 1.326 40 P CA -0.107 63.225 63.100 0.387 0.000 0.787 40 P CB 1.289 33.122 31.700 0.220 0.000 0.903 41 S N 3.496 119.456 115.700 0.433 0.000 2.651 41 S HA 0.556 5.026 4.470 -0.000 0.000 0.291 41 S C -0.037 174.480 174.600 -0.139 0.000 1.141 41 S CA -0.771 57.373 58.200 -0.093 0.000 1.027 41 S CB 0.977 63.895 63.200 -0.470 0.000 1.043 41 S HN 0.302 nan 8.310 nan 0.000 0.530 42 N N -0.317 118.210 118.700 -0.288 0.000 2.432 42 N HA 0.848 5.587 4.740 -0.000 0.000 0.292 42 N C -0.148 175.089 175.510 -0.456 0.000 1.193 42 N CA -0.504 52.372 53.050 -0.291 0.000 0.878 42 N CB 1.856 40.234 38.487 -0.182 0.000 1.252 42 N HN 1.003 nan 8.380 nan 0.000 0.520 43 G N -0.653 107.721 108.800 -0.711 0.000 2.600 43 G HA2 0.593 4.553 3.960 -0.000 0.000 0.293 43 G HA3 0.593 4.553 3.960 -0.000 0.000 0.293 43 G C -1.649 172.968 174.900 -0.472 0.000 1.408 43 G CA -0.543 44.119 45.100 -0.730 0.000 0.782 43 G HN 0.309 nan 8.290 nan 0.000 0.482 44 L N -0.440 120.721 121.223 -0.102 0.000 2.319 44 L HA 0.756 5.095 4.340 -0.000 0.000 0.267 44 L C -0.600 176.375 176.870 0.175 0.000 1.011 44 L CA -1.251 53.616 54.840 0.046 0.000 0.818 44 L CB 2.324 44.383 42.059 -0.001 0.000 1.316 44 L HN 0.266 nan 8.230 nan 0.000 0.432 45 V N 3.178 123.170 119.914 0.129 0.000 2.443 45 V HA 0.392 4.512 4.120 -0.000 0.000 0.293 45 V C -0.277 175.776 176.094 -0.067 0.000 1.021 45 V CA -0.411 61.893 62.300 0.008 0.000 0.848 45 V CB 1.741 33.545 31.823 -0.031 0.000 0.998 45 V HN 0.455 nan 8.190 nan 0.000 0.424 46 L N 4.125 125.263 121.223 -0.140 0.000 2.265 46 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 46 L C 0.102 176.836 176.870 -0.227 0.000 1.033 46 L CA -0.442 54.316 54.840 -0.136 0.000 0.814 46 L CB 1.303 43.303 42.059 -0.100 0.000 1.203 46 L HN 0.507 nan 8.230 nan 0.000 0.423 47 N N 2.690 121.247 118.700 -0.240 0.000 2.521 47 N HA 0.141 4.881 4.740 -0.000 0.000 0.236 47 N C -0.256 175.196 175.510 -0.096 0.000 1.067 47 N CA -0.121 52.753 53.050 -0.293 0.000 0.939 47 N CB 0.764 39.030 38.487 -0.369 0.000 1.201 47 N HN 0.716 nan 8.380 nan 0.000 0.511 48 T N -0.558 113.955 114.554 -0.068 0.000 2.948 48 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 48 T C 1.329 176.044 174.700 0.024 0.000 1.019 48 T CA -0.389 61.721 62.100 0.017 0.000 1.013 48 T CB 0.793 69.705 68.868 0.074 0.000 1.117 48 T HN 0.287 nan 8.240 nan 0.000 0.533 49 S N -0.149 115.580 115.700 0.048 0.000 2.555 49 S HA 0.075 4.545 4.470 -0.000 0.000 0.230 49 S C 1.306 175.933 174.600 0.045 0.000 0.978 49 S CA 0.116 58.342 58.200 0.044 0.000 0.934 49 S CB -0.416 62.810 63.200 0.045 0.000 0.766 49 S HN 0.749 nan 8.310 nan 0.000 0.533 50 K N 0.968 121.404 120.400 0.059 0.000 2.358 50 K HA 0.398 4.718 4.320 -0.000 0.000 0.200 50 K C 0.728 177.357 176.600 0.049 0.000 1.030 50 K CA 0.350 56.677 56.287 0.067 0.000 1.097 50 K CB 0.811 33.377 32.500 0.110 0.000 0.862 50 K HN 0.515 nan 8.250 nan 0.000 0.534 51 G N 0.830 109.641 108.800 0.017 0.000 2.347 51 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.341 51 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.341 51 G C -1.560 173.292 174.900 -0.081 0.000 1.287 51 G CA -1.118 43.971 45.100 -0.020 0.000 0.984 51 G HN -0.003 nan 8.290 nan 0.000 0.526 52 L N -0.110 121.043 121.223 -0.117 0.000 2.312 52 L HA 0.666 5.006 4.340 -0.000 0.000 0.281 52 L C 0.152 176.892 176.870 -0.217 0.000 1.070 52 L CA -1.005 53.720 54.840 -0.191 0.000 0.805 52 L CB 1.470 43.415 42.059 -0.190 0.000 1.174 52 L HN 0.389 nan 8.230 nan 0.000 0.434 53 V N 4.262 124.011 119.914 -0.274 0.000 2.487 53 V HA 0.413 4.532 4.120 -0.000 0.000 0.298 53 V C -0.326 175.635 176.094 -0.222 0.000 1.028 53 V CA -0.555 61.533 62.300 -0.354 0.000 0.860 53 V CB 2.148 33.568 31.823 -0.671 0.000 0.991 53 V HN 0.375 nan 8.190 nan 0.000 0.427 54 L N 4.880 126.010 121.223 -0.156 0.000 2.325 54 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 54 L C -0.148 176.714 176.870 -0.013 0.000 1.023 54 L CA -0.250 54.556 54.840 -0.057 0.000 0.811 54 L CB 2.068 44.093 42.059 -0.058 0.000 1.249 54 L HN 0.418 nan 8.230 nan 0.000 0.431 55 V N 3.760 123.701 119.914 0.044 0.000 2.318 55 V HA 0.448 4.568 4.120 -0.000 0.000 0.271 55 V C -0.871 175.258 176.094 0.058 0.000 1.030 55 V CA -0.636 61.682 62.300 0.030 0.000 0.844 55 V CB 0.627 32.456 31.823 0.010 0.000 1.015 55 V HN 0.833 nan 8.190 nan 0.000 0.460 56 D N 2.470 122.890 120.400 0.033 0.000 10.730 56 D HA -0.142 4.498 4.640 -0.000 0.000 0.336 56 D C 0.480 176.827 176.300 0.079 0.000 3.136 56 D CA 1.006 55.010 54.000 0.007 0.000 2.711 56 D CB 0.019 40.774 40.800 -0.074 0.000 1.218 56 D HN 0.748 nan 8.370 nan 0.000 0.943 57 S N 0.370 116.067 115.700 -0.006 0.000 3.164 57 S HA 0.707 5.177 4.470 -0.000 0.000 0.198 57 S C 0.537 175.142 174.600 0.008 0.000 1.108 57 S CA 0.728 58.918 58.200 -0.018 0.000 1.501 57 S CB 1.533 64.708 63.200 -0.041 0.000 0.788 57 S HN 0.758 nan 8.310 nan 0.000 0.552 58 S N -2.129 113.553 115.700 -0.030 0.000 2.705 58 S HA 0.414 4.884 4.470 -0.000 0.000 0.280 58 S C -0.147 174.436 174.600 -0.029 0.000 1.174 58 S CA -0.587 57.587 58.200 -0.044 0.000 0.823 58 S CB -0.183 63.068 63.200 0.085 0.000 1.162 58 S HN 0.645 nan 8.310 nan 0.000 0.487 59 W N 2.014 123.378 121.300 0.105 0.000 2.275 59 W HA -0.158 4.502 4.660 -0.000 0.000 0.321 59 W C 0.948 177.570 176.519 0.170 0.000 1.269 59 W CA 2.033 59.471 57.345 0.154 0.000 1.274 59 W CB -0.387 29.179 29.460 0.177 0.000 1.141 59 W HN 0.827 nan 8.180 nan 0.000 0.493 60 D N -4.181 116.435 120.400 0.361 0.000 2.798 60 D HA 0.083 4.723 4.640 -0.000 0.000 0.308 60 D C 0.438 176.840 176.300 0.170 0.000 1.187 60 D CA -0.510 53.650 54.000 0.267 0.000 1.033 60 D CB 0.045 41.012 40.800 0.279 0.000 1.445 60 D HN -0.285 nan 8.370 nan 0.000 0.550 61 D N -0.422 120.061 120.400 0.139 0.000 2.123 61 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 61 D C 1.501 177.844 176.300 0.072 0.000 0.976 61 D CA 0.963 55.018 54.000 0.091 0.000 0.831 61 D CB 0.152 40.998 40.800 0.077 0.000 0.974 61 D HN 0.369 nan 8.370 nan 0.000 0.469 62 K N 0.501 120.948 120.400 0.078 0.000 2.063 62 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 62 K C 2.308 178.941 176.600 0.054 0.000 1.048 62 K CA 0.722 57.042 56.287 0.056 0.000 0.928 62 K CB -0.087 32.443 32.500 0.051 0.000 0.713 62 K HN 0.137 nan 8.250 nan 0.000 0.442 63 L N 0.315 121.588 121.223 0.084 0.000 2.131 63 L HA -0.118 4.221 4.340 -0.000 0.000 0.206 63 L C 2.322 179.225 176.870 0.055 0.000 1.087 63 L CA 0.993 55.886 54.840 0.089 0.000 0.767 63 L CB -0.395 41.765 42.059 0.168 0.000 0.917 63 L HN 0.201 nan 8.230 nan 0.000 0.441 64 T N -0.390 114.195 114.554 0.051 0.000 2.777 64 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 64 T C 1.896 176.588 174.700 -0.014 0.000 1.040 64 T CA 1.148 63.252 62.100 0.007 0.000 1.141 64 T CB -0.020 68.858 68.868 0.017 0.000 0.868 64 T HN 0.263 nan 8.240 nan 0.000 0.444 65 K N 0.997 121.400 120.400 0.004 0.000 2.026 65 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 65 K C 2.426 179.017 176.600 -0.014 0.000 1.048 65 K CA 1.252 57.536 56.287 -0.006 0.000 0.929 65 K CB -0.128 32.375 32.500 0.005 0.000 0.713 65 K HN 0.473 nan 8.250 nan 0.000 0.439 66 E N 0.905 121.101 120.200 -0.006 0.000 2.085 66 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 66 E C 2.089 178.673 176.600 -0.027 0.000 0.994 66 E CA 0.926 57.320 56.400 -0.011 0.000 0.801 66 E CB -0.169 29.532 29.700 0.003 0.000 0.743 66 E HN 0.117 nan 8.360 nan 0.000 0.453 67 L N 1.392 122.590 121.223 -0.040 0.000 1.994 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 67 L C 2.152 178.968 176.870 -0.091 0.000 1.071 67 L CA 1.566 56.355 54.840 -0.085 0.000 0.745 67 L CB -0.404 41.558 42.059 -0.161 0.000 0.892 67 L HN 0.070 nan 8.230 nan 0.000 0.431 68 I N -0.379 120.142 120.570 -0.082 0.000 2.163 68 I HA -0.320 3.849 4.170 -0.000 0.000 0.243 68 I C 2.434 178.523 176.117 -0.047 0.000 1.085 68 I CA 1.742 63.001 61.300 -0.069 0.000 1.347 68 I CB -0.452 37.514 38.000 -0.055 0.000 1.044 68 I HN 0.359 nan 8.210 nan 0.000 0.408 69 E N 0.353 120.529 120.200 -0.040 0.000 2.110 69 E HA -0.280 4.069 4.350 -0.000 0.000 0.193 69 E C 2.189 178.764 176.600 -0.043 0.000 0.988 69 E CA 1.455 57.834 56.400 -0.035 0.000 0.804 69 E CB -0.174 29.509 29.700 -0.028 0.000 0.745 69 E HN 0.483 nan 8.360 nan 0.000 0.458 70 M N 1.008 120.579 119.600 -0.048 0.000 2.099 70 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 70 M C 2.404 178.656 176.300 -0.080 0.000 1.067 70 M CA 1.628 56.889 55.300 -0.064 0.000 1.124 70 M CB 0.006 32.573 32.600 -0.055 0.000 1.353 70 M HN 0.162 nan 8.290 nan 0.000 0.410 71 V N -2.026 117.867 119.914 -0.035 0.000 2.453 71 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 71 V C 1.717 177.873 176.094 0.104 0.000 1.048 71 V CA 1.823 64.165 62.300 0.070 0.000 1.049 71 V CB -1.241 30.642 31.823 0.099 0.000 0.672 71 V HN 0.521 nan 8.190 nan 0.000 0.457 72 E N 0.870 121.083 120.200 0.021 0.000 2.077 72 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 72 E C 2.237 178.830 176.600 -0.012 0.000 0.989 72 E CA 1.689 58.098 56.400 0.015 0.000 0.800 72 E CB -0.182 29.512 29.700 -0.010 0.000 0.746 72 E HN 0.713 nan 8.360 nan 0.000 0.452 73 K N 1.532 121.902 120.400 -0.050 0.000 2.026 73 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 73 K C 2.208 178.727 176.600 -0.135 0.000 1.048 73 K CA 1.433 57.674 56.287 -0.077 0.000 0.929 73 K CB 0.031 32.484 32.500 -0.078 0.000 0.713 73 K HN -0.119 nan 8.250 nan 0.000 0.439 74 K N -0.282 119.976 120.400 -0.238 0.000 2.002 74 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 74 K C 1.638 177.921 176.600 -0.529 0.000 1.048 74 K CA 1.636 57.644 56.287 -0.466 0.000 0.930 74 K CB -0.120 31.905 32.500 -0.793 0.000 0.714 74 K HN 0.124 nan 8.250 nan 0.000 0.438 75 F N 1.353 121.202 119.950 -0.167 0.000 2.789 75 F HA 0.132 4.659 4.527 -0.000 0.000 0.300 75 F C 0.326 176.076 175.800 -0.083 0.000 1.132 75 F CA 0.153 58.071 58.000 -0.137 0.000 1.404 75 F CB 0.192 39.089 39.000 -0.172 0.000 1.114 75 F HN 0.085 nan 8.300 nan 0.000 0.584 76 Q N 1.244 121.071 119.800 0.045 0.000 2.463 76 Q HA -0.229 4.111 4.340 -0.000 0.000 0.299 76 Q C -0.379 175.646 176.000 0.041 0.000 1.353 76 Q CA 0.999 56.817 55.803 0.024 0.000 0.828 76 Q CB -1.763 26.980 28.738 0.007 0.000 1.157 76 Q HN 0.708 nan 8.270 nan 0.000 0.436 77 K N -1.731 118.698 120.400 0.049 0.000 2.578 77 K HA 0.710 5.030 4.320 -0.000 0.000 0.287 77 K C -0.610 175.997 176.600 0.011 0.000 1.010 77 K CA -1.250 55.053 56.287 0.027 0.000 0.889 77 K CB 1.374 33.890 32.500 0.026 0.000 1.514 77 K HN -0.163 nan 8.250 nan 0.000 0.424 78 R N 0.629 121.128 120.500 -0.002 0.000 2.500 78 R HA 0.359 4.699 4.340 -0.000 0.000 0.277 78 R C -0.344 175.936 176.300 -0.034 0.000 1.026 78 R CA -1.047 55.045 56.100 -0.014 0.000 1.058 78 R CB 0.825 31.119 30.300 -0.009 0.000 1.078 78 R HN 0.448 nan 8.270 nan 0.000 0.509 79 V N 2.516 122.404 119.914 -0.045 0.000 2.455 79 V HA 0.051 4.171 4.120 -0.000 0.000 0.273 79 V C 1.478 177.538 176.094 -0.057 0.000 1.045 79 V CA 0.383 62.640 62.300 -0.071 0.000 0.976 79 V CB 0.849 32.625 31.823 -0.077 0.000 0.993 79 V HN 0.988 nan 8.190 nan 0.000 0.475 80 T N 0.476 114.992 114.554 -0.065 0.000 3.023 80 T HA 0.224 4.574 4.350 -0.000 0.000 0.249 80 T C 0.194 174.881 174.700 -0.022 0.000 1.050 80 T CA 0.012 62.096 62.100 -0.027 0.000 1.088 80 T CB 0.270 69.144 68.868 0.010 0.000 0.946 80 T HN 0.599 nan 8.240 nan 0.000 0.480 81 D N -0.252 120.102 120.400 -0.076 0.000 2.645 81 D HA 0.685 5.325 4.640 -0.000 0.000 0.228 81 D C -1.610 174.653 176.300 -0.062 0.000 1.148 81 D CA -0.543 53.442 54.000 -0.024 0.000 0.860 81 D CB 2.841 43.661 40.800 0.033 0.000 1.548 81 D HN 0.062 nan 8.370 nan 0.000 0.460 82 V N 1.462 121.394 119.914 0.029 0.000 2.760 82 V HA 0.462 4.581 4.120 -0.000 0.000 0.309 82 V C -0.705 175.460 176.094 0.119 0.000 1.077 82 V CA -0.706 61.606 62.300 0.018 0.000 0.910 82 V CB 1.910 33.721 31.823 -0.021 0.000 1.008 82 V HN 0.480 nan 8.190 nan 0.000 0.424 83 I N 5.247 125.867 120.570 0.084 0.000 2.330 83 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 83 I C -0.667 175.477 176.117 0.045 0.000 1.001 83 I CA -0.474 60.891 61.300 0.108 0.000 1.193 83 I CB 1.371 39.426 38.000 0.093 0.000 1.345 83 I HN 0.336 nan 8.210 nan 0.000 0.461 84 I N 5.952 126.541 120.570 0.031 0.000 2.312 84 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 84 I C 1.578 177.683 176.117 -0.020 0.000 1.031 84 I CA -0.076 61.204 61.300 -0.032 0.000 1.293 84 I CB 1.155 39.120 38.000 -0.059 0.000 1.403 84 I HN 0.649 nan 8.210 nan 0.000 0.484 85 T N 2.577 117.108 114.554 -0.038 0.000 2.985 85 T HA 0.013 4.362 4.350 -0.000 0.000 0.266 85 T C 0.589 175.348 174.700 0.097 0.000 1.076 85 T CA 0.848 62.968 62.100 0.034 0.000 1.135 85 T CB -0.069 68.838 68.868 0.064 0.000 0.890 85 T HN 0.754 nan 8.240 nan 0.000 0.480 86 H N -2.298 116.734 119.070 -0.065 0.000 2.987 86 H HA 0.577 5.133 4.556 -0.000 0.000 0.316 86 H C -0.050 175.200 175.328 -0.130 0.000 1.380 86 H CA -0.469 55.519 56.048 -0.102 0.000 1.160 86 H CB 1.169 30.864 29.762 -0.110 0.000 1.865 86 H HN 0.016 nan 8.280 nan 0.000 0.521 87 A N 1.165 123.933 122.820 -0.086 0.000 2.250 87 A HA 0.045 4.365 4.320 -0.000 0.000 0.208 87 A C 0.279 177.796 177.584 -0.112 0.000 1.254 87 A CA 0.055 52.007 52.037 -0.142 0.000 0.858 87 A CB -1.364 17.589 19.000 -0.078 0.000 0.820 87 A HN 0.651 nan 8.150 nan 0.000 0.484 88 H N -2.477 116.515 119.070 -0.130 0.000 2.546 88 H HA 0.397 4.953 4.556 -0.000 0.000 0.365 88 H C 1.675 176.860 175.328 -0.238 0.000 1.220 88 H CA -0.387 55.614 56.048 -0.077 0.000 1.386 88 H CB 1.204 31.072 29.762 0.177 0.000 1.510 88 H HN 0.252 nan 8.280 nan 0.000 0.591 89 A N 1.376 124.204 122.820 0.014 0.000 1.917 89 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 89 A C 1.887 179.416 177.584 -0.093 0.000 1.182 89 A CA 2.006 54.040 52.037 -0.004 0.000 0.633 89 A CB -0.525 18.598 19.000 0.205 0.000 0.819 89 A HN 0.932 nan 8.150 nan 0.000 0.448 90 D N -1.099 119.144 120.400 -0.262 0.000 2.309 90 D HA -0.161 4.479 4.640 -0.000 0.000 0.212 90 D C 1.670 177.631 176.300 -0.565 0.000 0.968 90 D CA 0.862 54.370 54.000 -0.821 0.000 0.882 90 D CB -0.283 39.754 40.800 -1.271 0.000 0.918 90 D HN 0.403 nan 8.370 nan 0.000 0.503 91 R N -0.103 120.153 120.500 -0.407 0.000 2.142 91 R HA 0.316 4.656 4.340 -0.000 0.000 0.204 91 R C 2.073 178.215 176.300 -0.262 0.000 1.059 91 R CA 0.001 55.882 56.100 -0.365 0.000 1.055 91 R CB -0.091 29.893 30.300 -0.526 0.000 0.976 91 R HN 0.241 nan 8.270 nan 0.000 0.483 92 I N 0.755 121.154 120.570 -0.286 0.000 4.082 92 I HA 0.141 4.311 4.170 -0.000 0.000 0.337 92 I C 1.435 177.429 176.117 -0.206 0.000 1.352 92 I CA 0.034 61.174 61.300 -0.266 0.000 1.097 92 I CB 0.368 38.138 38.000 -0.383 0.000 1.048 92 I HN 0.142 nan 8.210 nan 0.000 0.393 93 G N 0.479 109.213 108.800 -0.109 0.000 2.462 93 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 93 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 93 G C 1.355 176.345 174.900 0.150 0.000 1.121 93 G CA 0.747 45.915 45.100 0.113 0.000 0.758 93 G HN 0.512 nan 8.290 nan 0.000 0.559 94 G N -0.090 108.751 108.800 0.067 0.000 3.523 94 G HA2 0.273 4.232 3.960 -0.000 0.000 0.270 94 G HA3 0.273 4.232 3.960 -0.000 0.000 0.270 94 G C 1.132 176.061 174.900 0.047 0.000 1.134 94 G CA -0.175 44.964 45.100 0.065 0.000 0.825 94 G HN 0.264 nan 8.290 nan 0.000 0.534 95 I N 0.605 121.212 120.570 0.061 0.000 2.361 95 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 95 I C 2.500 178.648 176.117 0.052 0.000 1.133 95 I CA 1.358 62.685 61.300 0.047 0.000 1.413 95 I CB 0.076 38.111 38.000 0.058 0.000 1.073 95 I HN 0.202 nan 8.210 nan 0.000 0.424 96 K N -0.583 119.862 120.400 0.075 0.000 2.057 96 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 96 K C 1.974 178.592 176.600 0.031 0.000 1.049 96 K CA 1.954 58.272 56.287 0.052 0.000 0.931 96 K CB -0.234 32.300 32.500 0.056 0.000 0.714 96 K HN 0.314 nan 8.250 nan 0.000 0.440 97 T N 2.134 116.707 114.554 0.031 0.000 2.708 97 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 97 T C 1.813 176.515 174.700 0.003 0.000 1.037 97 T CA 1.427 63.537 62.100 0.016 0.000 1.146 97 T CB -0.146 68.732 68.868 0.017 0.000 0.865 97 T HN 0.165 nan 8.240 nan 0.000 0.435 98 L N 0.516 121.738 121.223 -0.001 0.000 2.017 98 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 98 L C 2.789 179.650 176.870 -0.016 0.000 1.073 98 L CA 1.170 56.000 54.840 -0.017 0.000 0.745 98 L CB -0.604 41.440 42.059 -0.025 0.000 0.894 98 L HN 0.116 nan 8.230 nan 0.000 0.432 99 K N 0.808 121.203 120.400 -0.008 0.000 2.026 99 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 99 K C 1.889 178.486 176.600 -0.006 0.000 1.048 99 K CA 1.836 58.118 56.287 -0.008 0.000 0.929 99 K CB -0.429 32.072 32.500 0.002 0.000 0.713 99 K HN 0.596 nan 8.250 nan 0.000 0.439 100 E N 0.631 120.831 120.200 -0.000 0.000 2.274 100 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 100 E C 1.467 178.065 176.600 -0.004 0.000 0.996 100 E CA 0.690 57.090 56.400 -0.000 0.000 0.840 100 E CB -0.100 29.602 29.700 0.004 0.000 0.772 100 E HN 0.188 nan 8.360 nan 0.000 0.491 101 R N 0.138 120.634 120.500 -0.007 0.000 2.317 101 R HA 0.132 4.472 4.340 -0.000 0.000 0.208 101 R C 0.801 177.094 176.300 -0.011 0.000 0.914 101 R CA 0.431 56.526 56.100 -0.009 0.000 1.060 101 R CB 0.559 30.852 30.300 -0.012 0.000 1.015 101 R HN 0.362 nan 8.270 nan 0.000 0.498 102 G N 1.849 110.642 108.800 -0.013 0.000 2.160 102 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 102 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 102 G C 0.066 174.954 174.900 -0.020 0.000 1.008 102 G CA -0.147 44.945 45.100 -0.014 0.000 0.724 102 G HN 0.252 nan 8.290 nan 0.000 0.514 103 I N 0.670 121.223 120.570 -0.028 0.000 2.325 103 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 103 I C 0.833 176.912 176.117 -0.064 0.000 1.019 103 I CA -0.520 60.757 61.300 -0.039 0.000 1.302 103 I CB 1.030 39.006 38.000 -0.041 0.000 1.401 103 I HN -0.027 nan 8.210 nan 0.000 0.485 104 K N 5.727 126.078 120.400 -0.082 0.000 2.412 104 K HA 0.335 4.655 4.320 -0.000 0.000 0.284 104 K C -0.050 176.382 176.600 -0.280 0.000 1.046 104 K CA -0.173 55.999 56.287 -0.192 0.000 0.999 104 K CB 0.596 32.970 32.500 -0.210 0.000 0.941 104 K HN 0.692 nan 8.250 nan 0.000 0.474 105 A N 5.407 128.072 122.820 -0.259 0.000 2.412 105 A HA 0.199 4.519 4.320 -0.000 0.000 0.334 105 A C -0.665 176.804 177.584 -0.191 0.000 1.419 105 A CA -0.792 51.142 52.037 -0.171 0.000 0.930 105 A CB 0.094 19.044 19.000 -0.084 0.000 1.149 105 A HN 0.665 nan 8.150 nan 0.000 0.515 106 H N 1.464 120.549 119.070 0.026 0.000 2.562 106 H HA 0.614 5.170 4.556 -0.000 0.000 0.352 106 H C 0.450 175.789 175.328 0.019 0.000 1.125 106 H CA 0.847 56.918 56.048 0.039 0.000 1.379 106 H CB 1.549 31.359 29.762 0.079 0.000 1.464 106 H HN 0.846 nan 8.280 nan 0.000 0.563 107 S N 0.436 116.217 115.700 0.135 0.000 2.643 107 S HA 0.210 4.680 4.470 -0.000 0.000 0.266 107 S C -0.321 174.299 174.600 0.033 0.000 1.130 107 S CA -0.816 57.419 58.200 0.058 0.000 0.817 107 S CB 0.933 64.139 63.200 0.010 0.000 1.107 107 S HN 0.712 nan 8.310 nan 0.000 0.471 108 T N -0.819 113.727 114.554 -0.013 0.000 2.816 108 T HA 0.698 5.047 4.350 -0.000 0.000 0.282 108 T C 1.666 176.329 174.700 -0.062 0.000 0.993 108 T CA -0.245 61.822 62.100 -0.055 0.000 0.994 108 T CB 0.628 69.409 68.868 -0.145 0.000 1.025 108 T HN 1.536 nan 8.240 nan 0.000 0.529 109 A N 0.464 123.241 122.820 -0.071 0.000 1.972 109 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 109 A C 2.106 179.643 177.584 -0.079 0.000 1.169 109 A CA 1.285 53.286 52.037 -0.060 0.000 0.635 109 A CB -0.941 18.025 19.000 -0.056 0.000 0.810 109 A HN 0.776 nan 8.150 nan 0.000 0.446 110 L N -0.443 120.703 121.223 -0.128 0.000 2.056 110 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 110 L C 2.431 179.240 176.870 -0.101 0.000 1.078 110 L CA 2.680 57.439 54.840 -0.136 0.000 0.749 110 L CB -1.010 40.913 42.059 -0.226 0.000 0.901 110 L HN 0.338 nan 8.230 nan 0.000 0.433 111 T N -0.128 114.366 114.554 -0.101 0.000 2.746 111 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 111 T C 1.916 176.588 174.700 -0.046 0.000 1.039 111 T CA 1.288 63.347 62.100 -0.069 0.000 1.142 111 T CB -0.482 68.351 68.868 -0.058 0.000 0.866 111 T HN 0.520 nan 8.240 nan 0.000 0.444 112 A N 1.578 124.375 122.820 -0.038 0.000 1.865 112 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 112 A C 2.194 179.774 177.584 -0.007 0.000 1.191 112 A CA 1.876 53.902 52.037 -0.019 0.000 0.623 112 A CB -0.696 18.294 19.000 -0.017 0.000 0.826 112 A HN 0.556 nan 8.150 nan 0.000 0.444 113 E N -0.330 119.859 120.200 -0.018 0.000 2.049 113 E HA -0.208 4.141 4.350 -0.000 0.000 0.198 113 E C 2.015 178.619 176.600 0.006 0.000 1.007 113 E CA 1.500 57.895 56.400 -0.009 0.000 0.809 113 E CB -0.330 29.355 29.700 -0.024 0.000 0.749 113 E HN 0.631 nan 8.360 nan 0.000 0.450 114 L N 0.287 121.508 121.223 -0.003 0.000 2.046 114 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 114 L C 2.592 179.492 176.870 0.050 0.000 1.077 114 L CA 0.976 55.825 54.840 0.016 0.000 0.747 114 L CB -0.524 41.531 42.059 -0.006 0.000 0.896 114 L HN 0.172 nan 8.230 nan 0.000 0.432 115 A N 0.094 122.937 122.820 0.037 0.000 1.877 115 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 115 A C 2.421 180.097 177.584 0.153 0.000 1.186 115 A CA 2.016 54.105 52.037 0.088 0.000 0.620 115 A CB -0.485 18.536 19.000 0.035 0.000 0.822 115 A HN 0.309 nan 8.150 nan 0.000 0.443 116 K N -0.267 120.185 120.400 0.087 0.000 2.032 116 K HA -0.194 4.125 4.320 -0.000 0.000 0.209 116 K C 2.226 178.866 176.600 0.066 0.000 1.048 116 K CA 1.747 58.076 56.287 0.070 0.000 0.927 116 K CB -0.196 32.326 32.500 0.038 0.000 0.712 116 K HN 0.425 nan 8.250 nan 0.000 0.441 117 K N 0.751 121.187 120.400 0.060 0.000 2.063 117 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 117 K C 0.995 177.637 176.600 0.070 0.000 1.048 117 K CA 1.928 58.247 56.287 0.053 0.000 0.928 117 K CB -0.114 32.414 32.500 0.046 0.000 0.713 117 K HN 0.312 nan 8.250 nan 0.000 0.442 118 N N -0.916 117.856 118.700 0.120 0.000 2.383 118 N HA 0.046 4.785 4.740 -0.000 0.000 0.192 118 N C 0.411 175.978 175.510 0.094 0.000 1.141 118 N CA 0.335 53.478 53.050 0.154 0.000 0.851 118 N CB 0.731 39.377 38.487 0.266 0.000 0.976 118 N HN 0.384 nan 8.380 nan 0.000 0.465 119 G N -0.054 108.772 108.800 0.043 0.000 2.141 119 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 119 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 119 G C -0.429 174.357 174.900 -0.189 0.000 0.982 119 G CA -0.247 44.803 45.100 -0.084 0.000 0.662 119 G HN 0.300 nan 8.290 nan 0.000 0.527 120 Y N 0.507 120.816 120.300 0.014 0.000 2.453 120 Y HA 0.582 5.131 4.550 -0.000 0.000 0.326 120 Y C 1.063 176.966 175.900 0.006 0.000 1.186 120 Y CA -0.776 57.332 58.100 0.013 0.000 1.200 120 Y CB 0.806 39.275 38.460 0.015 0.000 1.247 120 Y HN 0.191 nan 8.280 nan 0.000 0.482 121 E N 0.876 121.182 120.200 0.176 0.000 2.390 121 E HA 0.041 4.391 4.350 -0.000 0.000 0.261 121 E C -0.855 175.799 176.600 0.090 0.000 1.076 121 E CA -0.235 56.222 56.400 0.094 0.000 0.905 121 E CB 0.507 30.247 29.700 0.067 0.000 0.984 121 E HN 0.497 nan 8.360 nan 0.000 0.427 122 E N 3.248 123.478 120.200 0.049 0.000 2.229 122 E HA 0.140 4.490 4.350 -0.000 0.000 0.283 122 E C -1.999 174.606 176.600 0.007 0.000 1.030 122 E CA -1.822 54.595 56.400 0.029 0.000 0.836 122 E CB 0.863 30.575 29.700 0.019 0.000 1.068 122 E HN 0.288 nan 8.360 nan 0.000 0.401 123 P HA 0.046 nan 4.420 nan 0.000 0.289 123 P C 0.723 178.009 177.300 -0.022 0.000 1.299 123 P CA -0.229 62.857 63.100 -0.023 0.000 0.766 123 P CB 0.903 32.588 31.700 -0.024 0.000 1.226 124 L N -1.169 120.033 121.223 -0.034 0.000 2.131 124 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 124 L C 1.737 178.610 176.870 0.006 0.000 1.092 124 L CA 1.502 56.330 54.840 -0.020 0.000 0.759 124 L CB -1.350 40.687 42.059 -0.037 0.000 0.903 124 L HN 0.727 nan 8.230 nan 0.000 0.435 125 G N 0.637 109.445 108.800 0.013 0.000 2.221 125 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 125 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 125 G C 0.445 175.358 174.900 0.022 0.000 1.041 125 G CA 0.627 45.731 45.100 0.007 0.000 0.807 125 G HN 0.598 nan 8.290 nan 0.000 0.502 126 D N -0.671 119.764 120.400 0.058 0.000 2.327 126 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 126 D C 1.440 177.780 176.300 0.067 0.000 0.989 126 D CA -0.064 53.980 54.000 0.073 0.000 0.873 126 D CB -0.109 40.767 40.800 0.128 0.000 0.955 126 D HN 0.504 nan 8.370 nan 0.000 0.515 127 L N 1.506 122.771 121.223 0.070 0.000 2.410 127 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 127 L C 0.957 177.845 176.870 0.031 0.000 1.152 127 L CA -0.288 54.587 54.840 0.059 0.000 0.855 127 L CB 0.675 42.777 42.059 0.071 0.000 1.129 127 L HN -0.096 nan 8.230 nan 0.000 0.463 128 Q N 1.374 121.201 119.800 0.044 0.000 2.386 128 Q HA 0.269 4.609 4.340 -0.000 0.000 0.172 128 Q C 1.265 177.307 176.000 0.070 0.000 1.009 128 Q CA -0.365 55.461 55.803 0.038 0.000 1.039 128 Q CB 0.167 28.932 28.738 0.045 0.000 1.544 128 Q HN 0.567 nan 8.270 nan 0.000 0.515 129 T N -0.234 114.378 114.554 0.096 0.000 2.777 129 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 129 T C 0.462 175.320 174.700 0.264 0.000 1.040 129 T CA 0.789 62.992 62.100 0.172 0.000 1.141 129 T CB 0.151 69.123 68.868 0.174 0.000 0.868 129 T HN 0.164 nan 8.240 nan 0.000 0.444 130 V N 1.722 121.766 119.914 0.217 0.000 2.482 130 V HA 0.441 4.560 4.120 -0.000 0.000 0.295 130 V C -0.603 175.575 176.094 0.140 0.000 1.026 130 V CA -0.694 61.744 62.300 0.228 0.000 0.856 130 V CB 1.922 33.839 31.823 0.157 0.000 1.001 130 V HN 0.141 nan 8.190 nan 0.000 0.424 131 T N 4.554 119.192 114.554 0.140 0.000 2.879 131 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 131 T C -0.506 174.238 174.700 0.074 0.000 0.993 131 T CA -0.600 61.550 62.100 0.084 0.000 0.975 131 T CB 1.087 69.995 68.868 0.065 0.000 0.981 131 T HN 0.543 nan 8.240 nan 0.000 0.439 132 N N 3.745 122.466 118.700 0.036 0.000 2.444 132 N HA 0.509 5.249 4.740 -0.000 0.000 0.262 132 N C -0.802 174.672 175.510 -0.058 0.000 0.974 132 N CA -0.336 52.724 53.050 0.017 0.000 0.933 132 N CB 1.680 40.181 38.487 0.024 0.000 1.137 132 N HN 0.459 nan 8.380 nan 0.000 0.498 133 L N 1.085 122.245 121.223 -0.105 0.000 2.298 133 L HA 0.628 4.967 4.340 -0.000 0.000 0.268 133 L C 0.069 176.729 176.870 -0.349 0.000 1.010 133 L CA -0.809 53.849 54.840 -0.302 0.000 0.812 133 L CB 1.606 43.416 42.059 -0.415 0.000 1.331 133 L HN 0.278 nan 8.230 nan 0.000 0.450 134 K N 0.776 120.802 120.400 -0.622 0.000 2.571 134 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 134 K C -2.104 174.142 176.600 -0.590 0.000 0.956 134 K CA -0.427 55.613 56.287 -0.412 0.000 0.822 134 K CB 1.464 33.845 32.500 -0.199 0.000 1.286 134 K HN 0.322 nan 8.250 nan 0.000 0.439 135 F N 3.257 123.203 119.950 -0.007 0.000 2.434 135 F HA 0.433 4.959 4.527 -0.000 0.000 0.355 135 F C 1.041 176.842 175.800 0.001 0.000 1.115 135 F CA 0.284 58.282 58.000 -0.002 0.000 1.010 135 F CB 1.706 40.704 39.000 -0.003 0.000 1.234 135 F HN 0.904 nan 8.300 nan 0.000 0.439 136 G N 3.267 112.146 108.800 0.131 0.000 2.574 136 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.301 136 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.301 136 G C 0.839 175.772 174.900 0.054 0.000 1.166 136 G CA 0.566 45.716 45.100 0.084 0.000 0.971 136 G HN 0.618 nan 8.290 nan 0.000 0.542 137 N N 0.177 118.912 118.700 0.058 0.000 2.205 137 N HA 0.181 4.921 4.740 -0.000 0.000 0.201 137 N C 0.809 176.344 175.510 0.042 0.000 1.128 137 N CA -0.025 53.045 53.050 0.033 0.000 0.867 137 N CB 0.057 38.559 38.487 0.025 0.000 0.996 137 N HN 0.472 nan 8.380 nan 0.000 0.503 138 M N 2.269 121.924 119.600 0.093 0.000 2.184 138 M HA 0.137 4.616 4.480 -0.000 0.000 0.351 138 M C -0.719 175.645 176.300 0.106 0.000 1.395 138 M CA 0.248 55.624 55.300 0.127 0.000 1.117 138 M CB 0.310 33.021 32.600 0.185 0.000 1.708 138 M HN -0.217 nan 8.290 nan 0.000 0.468 139 K N 3.988 124.417 120.400 0.049 0.000 2.156 139 K HA 0.693 5.013 4.320 -0.000 0.000 0.271 139 K C -1.369 175.266 176.600 0.057 0.000 0.995 139 K CA -0.796 55.501 56.287 0.016 0.000 0.890 139 K CB 1.571 34.053 32.500 -0.031 0.000 1.073 139 K HN 0.523 nan 8.250 nan 0.000 0.454 140 V N 2.197 122.158 119.914 0.079 0.000 2.686 140 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 140 V C -0.759 175.411 176.094 0.126 0.000 1.065 140 V CA -0.851 61.525 62.300 0.128 0.000 0.894 140 V CB 1.831 33.802 31.823 0.246 0.000 1.004 140 V HN 0.799 nan 8.190 nan 0.000 0.424 141 E N 2.516 122.828 120.200 0.186 0.000 2.199 141 E HA 0.675 5.025 4.350 -0.000 0.000 0.269 141 E C -0.649 176.111 176.600 0.266 0.000 0.899 141 E CA -0.469 56.069 56.400 0.231 0.000 0.772 141 E CB 2.012 31.908 29.700 0.326 0.000 1.155 141 E HN 0.842 nan 8.360 nan 0.000 0.408 142 T N 1.148 115.844 114.554 0.238 0.000 2.855 142 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 142 T C -0.825 174.090 174.700 0.359 0.000 1.007 142 T CA -0.723 61.532 62.100 0.259 0.000 1.009 142 T CB 0.915 69.889 68.868 0.176 0.000 0.983 142 T HN 0.336 nan 8.240 nan 0.000 0.455 143 F N 3.377 123.432 119.950 0.175 0.000 2.573 143 F HA 0.519 5.045 4.527 -0.001 0.000 0.316 143 F C -1.976 173.919 175.800 0.158 0.000 1.148 143 F CA -2.175 55.916 58.000 0.152 0.000 0.940 143 F CB 1.604 40.700 39.000 0.160 0.000 1.214 143 F HN 0.790 nan 8.300 nan 0.000 0.448 144 Y N 9.521 129.545 120.300 -0.461 0.000 2.404 144 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 144 Y C -1.991 173.287 175.900 -1.038 0.000 0.970 144 Y CA -2.743 55.040 58.100 -0.529 0.000 1.180 144 Y CB 1.213 39.513 38.460 -0.268 0.000 1.138 144 Y HN 0.449 nan 8.280 nan 0.000 0.510 145 P HA 0.289 nan 4.420 nan 0.000 0.257 145 P C 0.134 176.885 177.300 -0.915 0.000 1.241 145 P CA 1.032 63.416 63.100 -1.192 0.000 0.816 145 P CB 0.793 32.084 31.700 -0.681 0.000 1.150 146 G N 0.344 108.261 108.800 -1.472 0.000 2.353 146 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.615 146 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.615 146 G C -1.365 173.139 174.900 -0.659 0.000 1.280 146 G CA -0.985 43.517 45.100 -0.997 0.000 1.000 146 G HN 0.072 nan 8.290 nan 0.000 0.516 147 K N 0.064 120.254 120.400 -0.349 0.000 2.202 147 K HA 0.592 4.912 4.320 -0.000 0.000 0.264 147 K C 0.935 177.385 176.600 -0.250 0.000 1.010 147 K CA 0.229 56.336 56.287 -0.300 0.000 0.940 147 K CB 1.449 33.632 32.500 -0.529 0.000 0.983 147 K HN 1.207 nan 8.250 nan 0.000 0.475 148 G N 0.279 108.868 108.800 -0.351 0.000 3.507 148 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.162 148 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.162 148 G C 0.614 174.819 174.900 -1.158 0.000 1.230 148 G CA -0.112 44.509 45.100 -0.798 0.000 1.412 148 G HN 0.730 nan 8.290 nan 0.000 0.723 149 H N 1.300 119.291 119.070 -1.797 0.000 2.352 149 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 149 H C 1.272 176.283 175.328 -0.529 0.000 1.097 149 H CA 2.696 58.002 56.048 -1.237 0.000 1.311 149 H CB -0.065 29.206 29.762 -0.818 0.000 1.377 149 H HN 0.604 nan 8.280 nan 0.000 0.504 150 T N -3.627 110.611 114.554 -0.526 0.000 2.812 150 T HA 0.160 4.510 4.350 -0.000 0.000 0.294 150 T C 0.893 175.519 174.700 -0.124 0.000 1.159 150 T CA -0.363 61.547 62.100 -0.317 0.000 1.008 150 T CB 1.637 70.243 68.868 -0.437 0.000 1.289 150 T HN 0.315 nan 8.240 nan 0.000 0.514 151 E N 0.273 120.468 120.200 -0.008 0.000 2.150 151 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 151 E C 1.066 177.613 176.600 -0.088 0.000 0.985 151 E CA 1.773 58.065 56.400 -0.180 0.000 0.814 151 E CB -0.026 29.612 29.700 -0.104 0.000 0.752 151 E HN 0.728 nan 8.360 nan 0.000 0.466 152 D N 0.150 120.506 120.400 -0.074 0.000 2.379 152 D HA -0.107 4.532 4.640 -0.000 0.000 0.208 152 D C -0.036 176.293 176.300 0.048 0.000 1.065 152 D CA -0.297 53.656 54.000 -0.078 0.000 0.848 152 D CB -0.974 39.753 40.800 -0.121 0.000 0.949 152 D HN 0.285 nan 8.370 nan 0.000 0.509 153 N N 1.771 120.489 118.700 0.030 0.000 2.292 153 N HA -0.024 4.716 4.740 -0.000 0.000 0.258 153 N C 0.430 176.008 175.510 0.113 0.000 1.261 153 N CA 0.065 53.133 53.050 0.031 0.000 0.845 153 N CB 0.520 38.920 38.487 -0.145 0.000 1.064 153 N HN 0.332 nan 8.380 nan 0.000 0.471 154 I N -1.572 119.066 120.570 0.113 0.000 2.957 154 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 154 I C -0.131 176.047 176.117 0.103 0.000 1.063 154 I CA -1.394 59.973 61.300 0.112 0.000 1.033 154 I CB 1.894 39.973 38.000 0.132 0.000 1.230 154 I HN 0.402 nan 8.210 nan 0.000 0.447 155 V N 1.867 121.864 119.914 0.138 0.000 3.019 155 V HA 0.801 4.920 4.120 -0.000 0.000 0.317 155 V C -0.469 175.771 176.094 0.242 0.000 1.094 155 V CA -0.728 61.687 62.300 0.192 0.000 1.000 155 V CB 1.669 33.645 31.823 0.254 0.000 1.060 155 V HN 0.652 nan 8.190 nan 0.000 0.443 156 V N 2.358 122.402 119.914 0.217 0.000 2.588 156 V HA 0.479 4.599 4.120 -0.000 0.000 0.304 156 V C -0.880 175.360 176.094 0.243 0.000 1.042 156 V CA -0.351 62.078 62.300 0.216 0.000 0.877 156 V CB 1.827 33.733 31.823 0.138 0.000 0.996 156 V HN 1.067 nan 8.190 nan 0.000 0.425 157 W N 6.270 127.551 121.300 -0.031 0.000 2.632 157 W HA 0.651 5.312 4.660 0.000 0.000 0.328 157 W C -1.849 174.623 176.519 -0.077 0.000 1.044 157 W CA -0.972 56.259 57.345 -0.190 0.000 1.225 157 W CB 1.832 31.001 29.460 -0.485 0.000 1.396 157 W HN 0.435 nan 8.180 nan 0.000 0.499 158 L N 8.502 129.381 121.223 -0.573 0.000 2.313 158 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 158 L C -1.511 174.807 176.870 -0.920 0.000 1.028 158 L CA -1.770 52.797 54.840 -0.455 0.000 0.871 158 L CB 1.252 43.238 42.059 -0.121 0.000 1.242 158 L HN 0.240 nan 8.230 nan 0.000 0.434 159 P HA -0.163 nan 4.420 nan 0.000 0.219 159 P C 1.045 178.109 177.300 -0.393 0.000 1.146 159 P CA 1.190 63.989 63.100 -0.500 0.000 0.808 159 P CB 0.301 31.964 31.700 -0.062 0.000 0.779 160 Q N -2.468 117.041 119.800 -0.484 0.000 2.432 160 Q HA -0.038 4.302 4.340 -0.000 0.000 0.205 160 Q C 0.707 176.192 176.000 -0.858 0.000 0.945 160 Q CA 0.949 56.353 55.803 -0.665 0.000 0.924 160 Q CB -0.107 28.126 28.738 -0.841 0.000 1.016 160 Q HN 0.429 nan 8.270 nan 0.000 0.503 161 Y N -1.606 118.515 120.300 -0.297 0.000 2.499 161 Y HA 0.236 4.786 4.550 -0.000 0.000 0.253 161 Y C -0.108 175.578 175.900 -0.357 0.000 1.105 161 Y CA -0.764 57.174 58.100 -0.269 0.000 1.240 161 Y CB 0.560 38.876 38.460 -0.240 0.000 1.289 161 Y HN -0.069 nan 8.280 nan 0.000 0.534 162 N N 1.156 119.538 118.700 -0.530 0.000 2.738 162 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 162 N C -1.021 174.125 175.510 -0.607 0.000 1.047 162 N CA 0.721 53.298 53.050 -0.787 0.000 0.707 162 N CB -1.481 36.940 38.487 -0.110 0.000 0.937 162 N HN 0.395 nan 8.380 nan 0.000 0.545 163 I N 0.369 120.527 120.570 -0.687 0.000 2.377 163 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 163 I C 0.018 176.025 176.117 -0.183 0.000 0.987 163 I CA -0.991 60.144 61.300 -0.275 0.000 1.185 163 I CB 1.538 39.432 38.000 -0.177 0.000 1.341 163 I HN -0.007 nan 8.210 nan 0.000 0.455 164 L N 8.050 129.335 121.223 0.104 0.000 2.333 164 L HA 0.504 4.844 4.340 -0.000 0.000 0.280 164 L C -0.784 176.165 176.870 0.132 0.000 1.004 164 L CA -0.406 54.578 54.840 0.241 0.000 0.820 164 L CB 1.748 44.013 42.059 0.343 0.000 1.247 164 L HN 0.277 nan 8.230 nan 0.000 0.416 165 V N 5.894 125.879 119.914 0.119 0.000 2.334 165 V HA 0.352 4.472 4.120 -0.000 0.000 0.267 165 V C 1.179 177.337 176.094 0.106 0.000 1.040 165 V CA 0.243 62.588 62.300 0.076 0.000 0.866 165 V CB 0.627 32.478 31.823 0.048 0.000 1.019 165 V HN 0.977 nan 8.190 nan 0.000 0.468 166 G N 3.025 111.885 108.800 0.100 0.000 2.551 166 G HA2 0.396 4.356 3.960 -0.000 0.000 0.216 166 G HA3 0.396 4.356 3.960 -0.000 0.000 0.216 166 G C 0.933 175.887 174.900 0.090 0.000 1.137 166 G CA 0.700 45.871 45.100 0.117 0.000 0.798 166 G HN 1.290 nan 8.290 nan 0.000 0.536 167 G N -0.747 108.085 108.800 0.054 0.000 2.575 167 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 167 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 167 G C 0.988 175.908 174.900 0.034 0.000 1.264 167 G CA 0.177 45.297 45.100 0.034 0.000 0.935 167 G HN 0.644 nan 8.290 nan 0.000 0.568 168 C N -0.070 119.230 119.300 0.000 0.000 2.511 168 C HA 0.205 4.665 4.460 -0.000 0.000 0.277 168 C C 2.812 177.747 174.990 -0.091 0.000 1.451 168 C CA 1.056 59.980 59.018 -0.157 0.000 1.735 168 C CB -1.541 25.878 27.740 -0.535 0.000 1.704 168 C HN 0.615 nan 8.230 nan 0.000 0.571 169 L N 0.669 121.895 121.223 0.005 0.000 2.313 169 L HA 0.135 4.474 4.340 -0.000 0.000 0.214 169 L C 0.611 177.739 176.870 0.430 0.000 1.119 169 L CA 1.588 56.495 54.840 0.111 0.000 0.809 169 L CB 0.111 42.181 42.059 0.018 0.000 0.933 169 L HN 0.125 nan 8.230 nan 0.000 0.449 170 V N 1.590 121.661 119.914 0.261 0.000 2.448 170 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 170 V C -0.343 175.872 176.094 0.202 0.000 1.025 170 V CA -1.028 61.410 62.300 0.231 0.000 0.859 170 V CB 1.361 33.287 31.823 0.173 0.000 0.988 170 V HN -0.011 nan 8.190 nan 0.000 0.431 171 K N 2.638 123.145 120.400 0.179 0.000 2.118 171 K HA 0.526 4.846 4.320 -0.000 0.000 0.267 171 K C 0.391 177.135 176.600 0.240 0.000 0.991 171 K CA -0.258 56.132 56.287 0.172 0.000 0.916 171 K CB 1.760 34.297 32.500 0.062 0.000 1.041 171 K HN 0.802 nan 8.250 nan 0.000 0.455 172 S N 0.206 116.039 115.700 0.222 0.000 2.645 172 S HA 0.107 4.577 4.470 -0.000 0.000 0.266 172 S C 1.123 175.828 174.600 0.175 0.000 1.258 172 S CA -0.338 57.970 58.200 0.180 0.000 0.990 172 S CB 0.724 63.999 63.200 0.125 0.000 0.967 172 S HN 0.492 nan 8.310 nan 0.000 0.556 173 T N 1.988 116.529 114.554 -0.022 0.000 2.699 173 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 173 T C 2.093 176.700 174.700 -0.155 0.000 1.036 173 T CA 2.041 63.966 62.100 -0.292 0.000 1.147 173 T CB -0.908 67.849 68.868 -0.184 0.000 0.862 173 T HN 0.894 nan 8.240 nan 0.000 0.446 174 S N 1.452 117.147 115.700 -0.007 0.000 2.474 174 S HA 0.240 4.709 4.470 -0.000 0.000 0.235 174 S C 1.155 175.809 174.600 0.091 0.000 0.997 174 S CA 0.260 58.480 58.200 0.034 0.000 0.949 174 S CB -0.357 62.868 63.200 0.043 0.000 0.766 174 S HN 0.552 nan 8.310 nan 0.000 0.517 175 A N 1.895 124.816 122.820 0.167 0.000 2.396 175 A HA 0.442 4.762 4.320 -0.000 0.000 0.279 175 A C 0.901 178.619 177.584 0.223 0.000 1.165 175 A CA -0.593 51.551 52.037 0.179 0.000 0.824 175 A CB 0.254 19.361 19.000 0.177 0.000 1.100 175 A HN 0.170 nan 8.150 nan 0.000 0.516 176 K N 1.584 122.056 120.400 0.121 0.000 2.358 176 K HA 0.147 4.467 4.320 -0.000 0.000 0.197 176 K C -0.543 176.081 176.600 0.040 0.000 1.025 176 K CA 0.484 56.830 56.287 0.098 0.000 1.104 176 K CB 0.091 32.631 32.500 0.066 0.000 0.855 176 K HN 0.946 nan 8.250 nan 0.000 0.531 177 D N -2.371 118.041 120.400 0.020 0.000 2.677 177 D HA 0.104 4.743 4.640 -0.000 0.000 0.298 177 D C 0.342 176.628 176.300 -0.024 0.000 1.250 177 D CA -0.792 53.199 54.000 -0.015 0.000 0.888 177 D CB 0.195 40.999 40.800 0.006 0.000 1.397 177 D HN -0.330 nan 8.370 nan 0.000 0.461 178 L N 0.316 121.522 121.223 -0.028 0.000 2.599 178 L HA 0.365 4.705 4.340 -0.000 0.000 0.230 178 L C 1.669 178.634 176.870 0.157 0.000 1.141 178 L CA 1.647 56.493 54.840 0.011 0.000 0.877 178 L CB -1.602 40.438 42.059 -0.031 0.000 1.009 178 L HN 0.901 nan 8.230 nan 0.000 0.447 179 G N 0.606 109.472 108.800 0.111 0.000 2.566 179 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.280 179 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.280 179 G C 0.304 175.297 174.900 0.155 0.000 1.225 179 G CA 0.256 45.433 45.100 0.128 0.000 0.966 179 G HN 0.490 nan 8.290 nan 0.000 0.560 180 N N 0.436 119.253 118.700 0.195 0.000 2.431 180 N HA 0.354 5.094 4.740 -0.000 0.000 0.265 180 N C 1.078 176.682 175.510 0.157 0.000 1.184 180 N CA 0.662 53.805 53.050 0.156 0.000 0.943 180 N CB 1.061 39.629 38.487 0.134 0.000 1.080 180 N HN 1.331 nan 8.380 nan 0.000 0.477 181 V N 1.422 121.395 119.914 0.099 0.000 3.319 181 V HA 0.436 4.556 4.120 -0.000 0.000 0.317 181 V C 1.580 177.666 176.094 -0.013 0.000 1.411 181 V CA 0.333 62.678 62.300 0.076 0.000 1.112 181 V CB -0.396 31.494 31.823 0.112 0.000 1.031 181 V HN 0.586 nan 8.190 nan 0.000 0.448 182 A N 0.877 123.688 122.820 -0.015 0.000 1.940 182 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 182 A C 1.659 179.198 177.584 -0.075 0.000 1.176 182 A CA 2.221 54.236 52.037 -0.036 0.000 0.631 182 A CB -0.382 18.609 19.000 -0.015 0.000 0.814 182 A HN 0.575 nan 8.150 nan 0.000 0.446 183 D N -0.835 119.520 120.400 -0.076 0.000 2.424 183 D HA 0.439 5.079 4.640 -0.000 0.000 0.220 183 D C 0.403 176.565 176.300 -0.230 0.000 1.150 183 D CA 0.567 54.504 54.000 -0.105 0.000 0.831 183 D CB 0.279 41.105 40.800 0.043 0.000 0.981 183 D HN 0.425 nan 8.370 nan 0.000 0.500 184 A N 0.162 122.826 122.820 -0.260 0.000 2.264 184 A HA 0.526 4.846 4.320 -0.000 0.000 0.304 184 A C -0.971 176.394 177.584 -0.366 0.000 1.100 184 A CA -0.355 51.554 52.037 -0.214 0.000 0.839 184 A CB 0.550 19.542 19.000 -0.014 0.000 1.121 184 A HN 0.080 nan 8.150 nan 0.000 0.496 185 Y N 1.187 121.485 120.300 -0.002 0.000 2.787 185 Y HA 0.301 4.851 4.550 -0.001 0.000 0.352 185 Y C 1.259 177.264 175.900 0.175 0.000 1.027 185 Y CA -0.521 57.608 58.100 0.049 0.000 1.219 185 Y CB 1.036 39.491 38.460 -0.008 0.000 1.110 185 Y HN 0.488 nan 8.280 nan 0.000 0.614 186 V N -1.305 118.766 119.914 0.262 0.000 2.720 186 V HA -0.225 3.894 4.120 -0.000 0.000 0.256 186 V C 1.546 177.752 176.094 0.187 0.000 1.082 186 V CA 2.410 64.872 62.300 0.270 0.000 1.101 186 V CB -0.072 31.836 31.823 0.142 0.000 0.693 186 V HN 0.632 nan 8.190 nan 0.000 0.479 187 N N 0.552 119.348 118.700 0.160 0.000 2.424 187 N HA -0.001 4.739 4.740 -0.000 0.000 0.178 187 N C 1.708 177.293 175.510 0.126 0.000 1.060 187 N CA 1.074 54.192 53.050 0.114 0.000 0.901 187 N CB -0.009 38.529 38.487 0.085 0.000 0.979 187 N HN 0.717 nan 8.380 nan 0.000 0.451 188 E N -1.681 118.625 120.200 0.176 0.000 2.431 188 E HA -0.040 4.310 4.350 -0.000 0.000 0.200 188 E C 0.813 177.516 176.600 0.172 0.000 0.995 188 E CA -0.292 56.184 56.400 0.127 0.000 0.915 188 E CB -0.033 29.713 29.700 0.076 0.000 0.930 188 E HN 0.359 nan 8.360 nan 0.000 0.496 189 W N 2.431 123.744 121.300 0.022 0.000 2.338 189 W HA -0.146 4.514 4.660 -0.000 0.000 0.304 189 W C 1.935 178.447 176.519 -0.012 0.000 1.212 189 W CA 1.509 58.859 57.345 0.008 0.000 1.264 189 W CB -0.385 29.094 29.460 0.031 0.000 1.142 189 W HN -0.031 nan 8.180 nan 0.000 0.512 190 S N -0.307 115.517 115.700 0.208 0.000 2.368 190 S HA -0.184 4.285 4.470 -0.000 0.000 0.225 190 S C 1.772 176.419 174.600 0.078 0.000 1.030 190 S CA 2.173 60.423 58.200 0.084 0.000 0.999 190 S CB -0.749 62.465 63.200 0.024 0.000 0.844 190 S HN 0.228 nan 8.310 nan 0.000 0.459 191 T N 1.996 116.589 114.554 0.065 0.000 2.788 191 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 191 T C 2.141 176.847 174.700 0.010 0.000 1.044 191 T CA 1.381 63.497 62.100 0.026 0.000 1.139 191 T CB -0.344 68.529 68.868 0.007 0.000 0.867 191 T HN 0.328 nan 8.240 nan 0.000 0.454 192 S N 1.053 116.761 115.700 0.013 0.000 2.368 192 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 192 S C 2.020 176.631 174.600 0.019 0.000 1.030 192 S CA 0.854 59.021 58.200 -0.054 0.000 0.999 192 S CB -0.360 62.777 63.200 -0.105 0.000 0.844 192 S HN 0.419 nan 8.310 nan 0.000 0.459 193 I N 1.496 122.134 120.570 0.112 0.000 2.252 193 I HA -0.135 4.034 4.170 -0.000 0.000 0.245 193 I C 2.524 178.685 176.117 0.073 0.000 1.102 193 I CA 1.011 62.385 61.300 0.124 0.000 1.385 193 I CB -0.261 37.829 38.000 0.149 0.000 1.064 193 I HN 0.200 nan 8.210 nan 0.000 0.414 194 E N 0.800 121.029 120.200 0.047 0.000 2.110 194 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 194 E C 1.830 178.437 176.600 0.012 0.000 0.988 194 E CA 0.969 57.383 56.400 0.023 0.000 0.804 194 E CB -0.435 29.272 29.700 0.011 0.000 0.745 194 E HN 0.493 nan 8.360 nan 0.000 0.458 195 N N 0.557 119.269 118.700 0.021 0.000 2.149 195 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 195 N C 2.007 177.563 175.510 0.078 0.000 1.019 195 N CA 0.787 53.864 53.050 0.046 0.000 0.857 195 N CB -0.348 38.172 38.487 0.054 0.000 0.997 195 N HN 0.020 nan 8.380 nan 0.000 0.426 196 V N 1.390 121.373 119.914 0.114 0.000 2.358 196 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 196 V C 2.376 178.458 176.094 -0.020 0.000 1.047 196 V CA 1.067 63.439 62.300 0.121 0.000 1.035 196 V CB -0.484 31.462 31.823 0.206 0.000 0.658 196 V HN 0.203 nan 8.190 nan 0.000 0.452 197 L N -0.504 120.725 121.223 0.010 0.000 2.083 197 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 197 L C 2.707 179.531 176.870 -0.076 0.000 1.083 197 L CA 1.432 56.268 54.840 -0.006 0.000 0.752 197 L CB -0.580 41.489 42.059 0.016 0.000 0.899 197 L HN 0.246 nan 8.230 nan 0.000 0.433 198 K N -0.118 120.219 120.400 -0.105 0.000 2.057 198 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 198 K C 2.180 178.620 176.600 -0.267 0.000 1.050 198 K CA 1.137 57.339 56.287 -0.141 0.000 0.935 198 K CB -0.278 32.155 32.500 -0.111 0.000 0.715 198 K HN 0.242 nan 8.250 nan 0.000 0.439 199 R N 0.116 120.342 120.500 -0.456 0.000 2.075 199 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 199 R C 0.090 175.853 176.300 -0.894 0.000 1.126 199 R CA 1.194 56.792 56.100 -0.836 0.000 0.963 199 R CB 0.154 29.582 30.300 -1.453 0.000 0.858 199 R HN 0.059 nan 8.270 nan 0.000 0.435 200 Y N 0.315 120.358 120.300 -0.428 0.000 2.712 200 Y HA 0.367 4.917 4.550 0.000 0.000 0.328 200 Y C 0.428 176.184 175.900 -0.240 0.000 0.995 200 Y CA -1.007 56.779 58.100 -0.523 0.000 1.283 200 Y CB 1.165 39.061 38.460 -0.940 0.000 1.092 200 Y HN -0.150 nan 8.280 nan 0.000 0.519 201 R N 0.844 121.323 120.500 -0.035 0.000 2.236 201 R HA -0.014 4.326 4.340 -0.000 0.000 0.208 201 R C -0.079 176.258 176.300 0.062 0.000 1.036 201 R CA 0.282 56.385 56.100 0.005 0.000 1.001 201 R CB 0.137 30.428 30.300 -0.015 0.000 0.896 201 R HN 0.420 nan 8.270 nan 0.000 0.464 202 N N 0.814 119.584 118.700 0.118 0.000 2.617 202 N HA 0.233 4.973 4.740 -0.000 0.000 0.263 202 N C -1.400 174.277 175.510 0.278 0.000 1.074 202 N CA -0.250 52.895 53.050 0.159 0.000 0.841 202 N CB 0.508 39.079 38.487 0.140 0.000 1.221 202 N HN -0.085 nan 8.380 nan 0.000 0.529 203 I N 2.442 123.157 120.570 0.241 0.000 2.378 203 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 203 I C 0.830 177.054 176.117 0.177 0.000 0.992 203 I CA -0.786 60.699 61.300 0.308 0.000 1.154 203 I CB 1.635 39.802 38.000 0.278 0.000 1.315 203 I HN 0.401 nan 8.210 nan 0.000 0.448 204 N N 4.042 122.820 118.700 0.130 0.000 2.251 204 N HA 0.157 4.897 4.740 -0.000 0.000 0.181 204 N C 0.151 175.687 175.510 0.043 0.000 1.019 204 N CA 0.544 53.629 53.050 0.059 0.000 0.862 204 N CB 0.378 38.876 38.487 0.018 0.000 0.992 204 N HN 0.705 nan 8.380 nan 0.000 0.429 205 A N -0.190 122.655 122.820 0.042 0.000 2.549 205 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 205 A C -1.380 176.239 177.584 0.058 0.000 1.061 205 A CA -0.489 51.565 52.037 0.030 0.000 0.690 205 A CB 1.634 20.626 19.000 -0.014 0.000 1.287 205 A HN -0.141 nan 8.150 nan 0.000 0.402 206 V N 1.624 121.575 119.914 0.062 0.000 2.531 206 V HA 0.477 4.597 4.120 -0.000 0.000 0.301 206 V C -0.580 175.548 176.094 0.056 0.000 1.034 206 V CA -0.576 61.774 62.300 0.083 0.000 0.865 206 V CB 1.711 33.599 31.823 0.108 0.000 0.995 206 V HN 0.714 nan 8.190 nan 0.000 0.424 207 V N 7.751 127.693 119.914 0.047 0.000 2.350 207 V HA 0.402 4.522 4.120 -0.000 0.000 0.276 207 V C -1.974 174.141 176.094 0.035 0.000 1.028 207 V CA -1.567 60.746 62.300 0.022 0.000 0.860 207 V CB 1.598 33.414 31.823 -0.012 0.000 0.990 207 V HN 0.714 nan 8.190 nan 0.000 0.453 208 P HA 0.207 nan 4.420 nan 0.000 0.278 208 P C 0.989 178.295 177.300 0.010 0.000 1.258 208 P CA -0.188 62.950 63.100 0.065 0.000 0.811 208 P CB 1.512 33.273 31.700 0.103 0.000 1.063 209 G N 0.290 109.094 108.800 0.006 0.000 2.450 209 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 209 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 209 G C 0.500 175.186 174.900 -0.356 0.000 1.130 209 G CA 0.754 45.763 45.100 -0.152 0.000 0.760 209 G HN 0.645 nan 8.290 nan 0.000 0.557 210 H N -1.305 117.793 119.070 0.047 0.000 2.894 210 H HA 0.503 5.059 4.556 -0.000 0.000 0.367 210 H C 0.486 175.861 175.328 0.077 0.000 1.144 210 H CA -0.222 55.874 56.048 0.079 0.000 1.180 210 H CB 1.743 31.576 29.762 0.119 0.000 1.758 210 H HN 0.512 nan 8.280 nan 0.000 0.541 211 G N 1.820 110.734 108.800 0.190 0.000 2.549 211 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.404 211 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.404 211 G C -0.815 174.134 174.900 0.081 0.000 1.292 211 G CA -0.913 44.264 45.100 0.129 0.000 0.935 211 G HN 0.499 nan 8.290 nan 0.000 0.512 212 E N -0.630 119.608 120.200 0.063 0.000 2.373 212 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 212 E C 0.870 177.491 176.600 0.034 0.000 1.073 212 E CA -0.449 55.975 56.400 0.040 0.000 0.894 212 E CB 1.501 31.218 29.700 0.028 0.000 1.008 212 E HN 0.560 nan 8.360 nan 0.000 0.420 213 V N 1.531 121.457 119.914 0.019 0.000 2.811 213 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 213 V C 0.974 177.079 176.094 0.018 0.000 1.063 213 V CA 0.771 63.081 62.300 0.015 0.000 1.088 213 V CB 1.148 32.968 31.823 -0.004 0.000 0.982 213 V HN 0.850 nan 8.190 nan 0.000 0.485 214 G N 2.683 111.500 108.800 0.028 0.000 3.137 214 G HA2 0.677 4.637 3.960 -0.000 0.000 0.196 214 G HA3 0.677 4.637 3.960 -0.000 0.000 0.196 214 G C -1.254 173.669 174.900 0.039 0.000 1.135 214 G CA 0.170 45.287 45.100 0.030 0.000 0.803 214 G HN 0.715 nan 8.290 nan 0.000 0.619 215 D N -1.530 118.899 120.400 0.049 0.000 2.904 215 D HA 0.206 4.846 4.640 -0.000 0.000 0.290 215 D C 1.156 177.504 176.300 0.080 0.000 1.180 215 D CA -0.595 53.443 54.000 0.062 0.000 1.065 215 D CB 0.785 41.615 40.800 0.049 0.000 1.386 215 D HN 0.452 nan 8.370 nan 0.000 0.599 216 K N -0.284 120.168 120.400 0.086 0.000 2.293 216 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 216 K C 1.753 178.402 176.600 0.081 0.000 1.045 216 K CA 1.853 58.194 56.287 0.091 0.000 0.933 216 K CB -0.927 31.623 32.500 0.083 0.000 0.736 216 K HN 0.491 nan 8.250 nan 0.000 0.463 217 G N 1.365 110.206 108.800 0.068 0.000 2.450 217 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 217 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 217 G C 1.419 176.378 174.900 0.098 0.000 1.130 217 G CA 0.686 45.825 45.100 0.066 0.000 0.760 217 G HN 0.260 nan 8.290 nan 0.000 0.557 218 L N 0.050 121.337 121.223 0.107 0.000 2.201 218 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 218 L C 2.628 179.589 176.870 0.153 0.000 1.105 218 L CA 0.159 55.091 54.840 0.153 0.000 0.775 218 L CB -0.294 41.845 42.059 0.134 0.000 0.913 218 L HN 0.143 nan 8.230 nan 0.000 0.440 219 L N -0.429 120.866 121.223 0.120 0.000 2.109 219 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 219 L C 2.421 179.333 176.870 0.069 0.000 1.086 219 L CA 1.580 56.481 54.840 0.102 0.000 0.760 219 L CB -0.897 41.224 42.059 0.103 0.000 0.910 219 L HN 0.312 nan 8.230 nan 0.000 0.437 220 L N -1.226 120.043 121.223 0.077 0.000 2.072 220 L HA -0.221 4.119 4.340 -0.000 0.000 0.205 220 L C 2.663 179.574 176.870 0.068 0.000 1.079 220 L CA 0.991 55.865 54.840 0.057 0.000 0.752 220 L CB -0.777 41.317 42.059 0.058 0.000 0.906 220 L HN 0.301 nan 8.230 nan 0.000 0.436 221 H N 0.481 119.550 119.070 -0.002 0.000 2.352 221 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 221 H C 2.115 177.415 175.328 -0.046 0.000 1.097 221 H CA 2.190 58.229 56.048 -0.015 0.000 1.311 221 H CB -0.245 29.518 29.762 0.001 0.000 1.377 221 H HN 0.113 nan 8.280 nan 0.000 0.504 222 T N 1.061 115.497 114.554 -0.198 0.000 2.746 222 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 222 T C 2.349 176.854 174.700 -0.325 0.000 1.039 222 T CA 1.286 63.191 62.100 -0.325 0.000 1.142 222 T CB -0.340 68.435 68.868 -0.155 0.000 0.866 222 T HN 0.240 nan 8.240 nan 0.000 0.444 223 L N 0.832 121.948 121.223 -0.179 0.000 2.079 223 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 223 L C 2.524 179.303 176.870 -0.152 0.000 1.081 223 L CA 1.425 56.176 54.840 -0.148 0.000 0.752 223 L CB -0.492 41.531 42.059 -0.061 0.000 0.896 223 L HN 0.241 nan 8.230 nan 0.000 0.433 224 D N 0.011 120.332 120.400 -0.132 0.000 2.144 224 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 224 D C 2.262 178.470 176.300 -0.154 0.000 0.978 224 D CA 0.883 54.822 54.000 -0.102 0.000 0.833 224 D CB 0.061 40.843 40.800 -0.030 0.000 0.961 224 D HN 0.194 nan 8.370 nan 0.000 0.470 225 L N -0.131 120.934 121.223 -0.264 0.000 2.275 225 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 225 L C 1.899 178.609 176.870 -0.267 0.000 1.119 225 L CA 0.392 55.065 54.840 -0.278 0.000 0.790 225 L CB -0.147 41.673 42.059 -0.398 0.000 0.919 225 L HN 0.153 nan 8.230 nan 0.000 0.443 226 L N -0.835 120.208 121.223 -0.300 0.000 2.599 226 L HA 0.008 4.347 4.340 -0.000 0.000 0.230 226 L C 1.100 177.883 176.870 -0.145 0.000 1.141 226 L CA 0.271 54.950 54.840 -0.268 0.000 0.877 226 L CB -0.162 41.701 42.059 -0.326 0.000 1.009 226 L HN 0.126 nan 8.230 nan 0.000 0.447 227 K N 0.000 120.329 120.400 -0.118 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 227 K CB 0.000 32.465 32.500 -0.057 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543