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 1dxk_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 GSLVKSTSAK 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 0.000 174.722 174.700 0.036 0.000 1.109 7 T CA 0.000 62.038 62.100 -0.104 0.000 1.349 7 T CB 0.000 68.800 68.868 -0.113 0.000 0.612 8 V N 2.785 122.753 119.914 0.090 0.000 2.427 8 V HA 0.724 4.844 4.120 -0.000 0.000 0.286 8 V C -0.556 175.635 176.094 0.161 0.000 1.034 8 V CA -0.680 61.703 62.300 0.138 0.000 0.893 8 V CB 1.308 33.179 31.823 0.081 0.000 0.982 8 V HN 0.508 nan 8.190 nan 0.000 0.452 9 I N 4.658 125.338 120.570 0.184 0.000 2.497 9 I HA 0.431 4.601 4.170 -0.000 0.000 0.284 9 I C -0.405 175.758 176.117 0.076 0.000 1.060 9 I CA -0.696 60.672 61.300 0.114 0.000 1.071 9 I CB 1.895 39.951 38.000 0.093 0.000 1.216 9 I HN 0.483 nan 8.210 nan 0.000 0.442 10 K N 3.845 124.275 120.400 0.050 0.000 2.209 10 K HA 0.549 4.869 4.320 -0.000 0.000 0.238 10 K C -0.385 176.225 176.600 0.017 0.000 1.028 10 K CA -0.700 55.611 56.287 0.040 0.000 0.935 10 K CB 0.585 33.108 32.500 0.038 0.000 1.162 10 K HN 0.355 nan 8.250 nan 0.000 0.485 11 N N 0.032 118.741 118.700 0.016 0.000 2.701 11 N HA 0.202 4.942 4.740 -0.000 0.000 0.290 11 N C 0.388 175.900 175.510 0.004 0.000 1.338 11 N CA -0.602 52.449 53.050 0.002 0.000 0.799 11 N CB 0.815 39.304 38.487 0.004 0.000 1.491 11 N HN 0.513 nan 8.380 nan 0.000 0.540 12 E N 0.182 120.380 120.200 -0.003 0.000 2.090 12 E HA -0.315 4.035 4.350 -0.000 0.000 0.242 12 E C 1.335 177.936 176.600 0.002 0.000 0.988 12 E CA 3.151 59.549 56.400 -0.003 0.000 0.921 12 E CB -0.571 29.126 29.700 -0.005 0.000 0.848 12 E HN 0.810 nan 8.360 nan 0.000 0.553 13 T N -2.425 112.131 114.554 0.003 0.000 2.977 13 T HA -0.014 4.336 4.350 -0.000 0.000 0.271 13 T C 1.539 176.245 174.700 0.010 0.000 1.105 13 T CA 1.265 63.367 62.100 0.004 0.000 1.116 13 T CB -0.165 68.705 68.868 0.003 0.000 0.878 13 T HN 0.638 nan 8.240 nan 0.000 0.509 14 G N 0.721 109.532 108.800 0.018 0.000 2.195 14 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.246 14 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.246 14 G C 1.155 176.078 174.900 0.040 0.000 0.984 14 G CA 0.933 46.049 45.100 0.028 0.000 0.633 14 G HN 0.974 nan 8.290 nan 0.000 0.525 15 T N -1.153 113.424 114.554 0.038 0.000 2.915 15 T HA 0.326 4.676 4.350 -0.000 0.000 0.269 15 T C 1.152 175.903 174.700 0.084 0.000 1.071 15 T CA 1.339 63.472 62.100 0.055 0.000 1.132 15 T CB 0.186 69.082 68.868 0.046 0.000 0.878 15 T HN 0.604 nan 8.240 nan 0.000 0.479 16 I N 0.845 121.458 120.570 0.072 0.000 2.465 16 I HA 0.570 4.740 4.170 -0.000 0.000 0.291 16 I C -0.523 175.643 176.117 0.081 0.000 1.014 16 I CA -0.830 60.522 61.300 0.086 0.000 1.093 16 I CB 2.160 40.196 38.000 0.060 0.000 1.267 16 I HN 0.083 nan 8.210 nan 0.000 0.431 17 S N 6.923 122.691 115.700 0.112 0.000 2.546 17 S HA 0.776 5.246 4.470 -0.000 0.000 0.274 17 S C -1.045 173.655 174.600 0.166 0.000 1.121 17 S CA -0.613 57.657 58.200 0.117 0.000 0.887 17 S CB 1.637 64.902 63.200 0.108 0.000 1.094 17 S HN 0.540 nan 8.310 nan 0.000 0.474 18 I N 1.087 121.773 120.570 0.195 0.000 2.498 18 I HA 0.787 4.957 4.170 -0.000 0.000 0.290 18 I C -0.618 175.749 176.117 0.417 0.000 1.032 18 I CA -0.583 60.904 61.300 0.312 0.000 1.073 18 I CB 2.055 40.219 38.000 0.273 0.000 1.251 18 I HN 0.492 nan 8.210 nan 0.000 0.426 19 S N 4.640 120.570 115.700 0.382 0.000 2.519 19 S HA 0.326 4.796 4.470 -0.000 0.000 0.309 19 S C -0.699 173.915 174.600 0.023 0.000 1.100 19 S CA -0.536 57.784 58.200 0.200 0.000 1.059 19 S CB 1.687 64.937 63.200 0.084 0.000 1.008 19 S HN 0.821 nan 8.310 nan 0.000 0.478 20 Q N 4.481 124.001 119.800 -0.467 0.000 2.304 20 Q HA 0.339 4.678 4.340 -0.000 0.000 0.260 20 Q C 0.299 175.969 176.000 -0.550 0.000 0.965 20 Q CA -0.272 54.889 55.803 -1.070 0.000 0.898 20 Q CB 0.755 28.454 28.738 -1.732 0.000 1.196 20 Q HN 0.873 nan 8.270 nan 0.000 0.402 21 L N 2.883 123.825 121.223 -0.468 0.000 2.286 21 L HA 0.133 4.472 4.340 -0.000 0.000 0.203 21 L C 0.380 177.055 176.870 -0.324 0.000 1.068 21 L CA 0.534 55.194 54.840 -0.301 0.000 0.811 21 L CB -0.024 41.892 42.059 -0.237 0.000 0.989 21 L HN 0.753 nan 8.230 nan 0.000 0.467 22 N N -2.746 115.708 118.700 -0.410 0.000 3.364 22 N HA 0.122 4.861 4.740 -0.000 0.000 0.294 22 N C 0.066 175.396 175.510 -0.300 0.000 1.562 22 N CA -0.797 52.056 53.050 -0.327 0.000 0.862 22 N CB 0.563 38.874 38.487 -0.292 0.000 1.691 22 N HN -0.267 nan 8.380 nan 0.000 0.572 23 K N -0.121 120.187 120.400 -0.153 0.000 2.049 23 K HA -0.250 4.070 4.320 -0.000 0.000 0.219 23 K C 0.130 176.740 176.600 0.017 0.000 1.056 23 K CA 2.510 58.778 56.287 -0.033 0.000 0.946 23 K CB -0.724 31.793 32.500 0.028 0.000 0.723 23 K HN 0.592 nan 8.250 nan 0.000 0.453 24 N N -0.229 118.433 118.700 -0.064 0.000 2.282 24 N HA 0.135 4.874 4.740 -0.000 0.000 0.240 24 N C -1.533 173.924 175.510 -0.088 0.000 1.182 24 N CA -0.247 52.787 53.050 -0.027 0.000 0.874 24 N CB 1.433 39.924 38.487 0.008 0.000 1.126 24 N HN -0.134 nan 8.380 nan 0.000 0.516 25 V N 0.740 120.562 119.914 -0.154 0.000 2.623 25 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 25 V C -1.291 174.760 176.094 -0.071 0.000 1.054 25 V CA -0.761 61.457 62.300 -0.138 0.000 0.882 25 V CB 1.276 32.869 31.823 -0.383 0.000 1.002 25 V HN 0.162 nan 8.190 nan 0.000 0.424 26 W N 2.439 123.662 121.300 -0.128 0.000 2.950 26 W HA 0.772 5.432 4.660 -0.000 0.000 0.340 26 W C -0.724 175.786 176.519 -0.014 0.000 1.139 26 W CA -0.831 56.494 57.345 -0.033 0.000 1.188 26 W CB 1.883 31.381 29.460 0.063 0.000 1.426 26 W HN 0.306 nan 8.180 nan 0.000 0.531 27 V N 2.280 122.335 119.914 0.234 0.000 2.427 27 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 27 V C -0.348 175.867 176.094 0.202 0.000 1.034 27 V CA -0.837 61.536 62.300 0.121 0.000 0.893 27 V CB 0.789 32.637 31.823 0.042 0.000 0.982 27 V HN 0.582 nan 8.190 nan 0.000 0.452 28 H N 0.974 120.112 119.070 0.114 0.000 2.469 28 H HA 0.824 5.380 4.556 -0.000 0.000 0.342 28 H C -0.677 174.704 175.328 0.088 0.000 1.115 28 H CA -0.638 55.472 56.048 0.104 0.000 1.204 28 H CB 1.627 31.433 29.762 0.075 0.000 1.492 28 H HN 0.491 nan 8.280 nan 0.000 0.499 29 T N 3.571 118.254 114.554 0.216 0.000 2.881 29 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 29 T C -0.861 173.962 174.700 0.206 0.000 1.000 29 T CA -0.869 61.330 62.100 0.165 0.000 0.978 29 T CB 1.384 70.327 68.868 0.124 0.000 0.997 29 T HN 0.706 nan 8.240 nan 0.000 0.443 30 E N 1.807 122.150 120.200 0.238 0.000 2.266 30 E HA 0.601 4.950 4.350 -0.000 0.000 0.268 30 E C -0.800 175.988 176.600 0.313 0.000 0.879 30 E CA -0.701 55.855 56.400 0.260 0.000 0.762 30 E CB 1.727 31.610 29.700 0.305 0.000 1.199 30 E HN 0.435 nan 8.360 nan 0.000 0.422 31 L N 1.761 123.109 121.223 0.209 0.000 2.334 31 L HA 0.654 4.993 4.340 -0.000 0.000 0.277 31 L C 0.966 177.835 176.870 -0.001 0.000 1.075 31 L CA -0.651 54.264 54.840 0.125 0.000 0.804 31 L CB 1.135 43.221 42.059 0.046 0.000 1.174 31 L HN 0.656 nan 8.230 nan 0.000 0.438 32 G N 0.398 109.023 108.800 -0.292 0.000 2.630 32 G HA2 0.445 4.405 3.960 -0.000 0.000 0.223 32 G HA3 0.445 4.405 3.960 -0.000 0.000 0.223 32 G C 0.536 175.154 174.900 -0.470 0.000 1.434 32 G CA 0.427 45.009 45.100 -0.862 0.000 1.057 32 G HN 0.708 nan 8.290 nan 0.000 0.570 33 S N -2.344 113.059 115.700 -0.495 0.000 3.102 33 S HA 0.280 4.749 4.470 -0.000 0.000 0.265 33 S C 0.201 174.562 174.600 -0.398 0.000 1.072 33 S CA -0.362 57.602 58.200 -0.393 0.000 0.946 33 S CB -0.039 62.894 63.200 -0.445 0.000 0.901 33 S HN 0.203 nan 8.310 nan 0.000 0.437 34 F N 4.266 124.040 119.950 -0.293 0.000 2.538 34 F HA 0.503 5.029 4.527 -0.000 0.000 0.371 34 F C 1.445 177.130 175.800 -0.192 0.000 1.087 34 F CA 0.616 58.499 58.000 -0.196 0.000 1.250 34 F CB 0.132 39.040 39.000 -0.154 0.000 1.110 34 F HN 0.315 nan 8.300 nan 0.000 0.570 35 N N 0.735 119.455 118.700 0.032 0.000 3.383 35 N HA -0.160 4.580 4.740 -0.000 0.000 0.245 35 N C 1.222 176.725 175.510 -0.011 0.000 0.429 35 N CA 0.842 53.905 53.050 0.022 0.000 2.863 35 N CB -1.510 36.989 38.487 0.021 0.000 1.591 35 N HN 0.660 nan 8.380 nan 0.000 0.320 36 G N 0.315 109.101 108.800 -0.024 0.000 2.800 36 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.190 36 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.190 36 G C 0.513 175.389 174.900 -0.041 0.000 1.468 36 G CA 2.200 47.286 45.100 -0.023 0.000 0.840 36 G HN 0.647 nan 8.290 nan 0.000 0.588 37 E N -2.137 118.029 120.200 -0.057 0.000 2.436 37 E HA 0.321 4.671 4.350 -0.000 0.000 0.167 37 E C 0.894 177.449 176.600 -0.076 0.000 0.898 37 E CA 0.421 56.782 56.400 -0.065 0.000 1.354 37 E CB 0.719 30.395 29.700 -0.040 0.000 1.442 37 E HN 0.409 nan 8.360 nan 0.000 0.671 38 A N 0.428 123.203 122.820 -0.076 0.000 1.696 38 A HA 0.395 4.714 4.320 -0.000 0.000 0.184 38 A C -0.207 177.325 177.584 -0.086 0.000 1.658 38 A CA 0.623 52.620 52.037 -0.068 0.000 1.194 38 A CB 0.714 19.702 19.000 -0.019 0.000 1.036 38 A HN 0.266 nan 8.150 nan 0.000 0.579 39 V N 0.958 120.848 119.914 -0.040 0.000 4.056 39 V HA -0.086 4.034 4.120 -0.000 0.000 0.459 39 V C -2.898 173.282 176.094 0.144 0.000 0.682 39 V CA 0.370 62.671 62.300 0.002 0.000 1.872 39 V CB -1.782 29.998 31.823 -0.072 0.000 2.268 39 V HN 0.663 nan 8.190 nan 0.000 0.494 40 P HA 0.509 nan 4.420 nan 0.000 0.303 40 P C -0.507 176.945 177.300 0.254 0.000 1.370 40 P CA -0.187 63.044 63.100 0.218 0.000 0.854 40 P CB 2.033 33.826 31.700 0.155 0.000 0.946 41 S N 3.916 119.790 115.700 0.291 0.000 2.565 41 S HA 0.488 4.958 4.470 -0.000 0.000 0.290 41 S C -0.207 174.435 174.600 0.070 0.000 1.150 41 S CA -0.556 57.738 58.200 0.155 0.000 1.058 41 S CB 0.120 63.299 63.200 -0.036 0.000 1.032 41 S HN 0.276 nan 8.310 nan 0.000 0.510 42 N N 1.322 120.024 118.700 0.005 0.000 2.384 42 N HA 0.772 5.512 4.740 -0.000 0.000 0.301 42 N C -0.033 175.306 175.510 -0.286 0.000 1.133 42 N CA -0.437 52.545 53.050 -0.112 0.000 0.853 42 N CB 1.715 40.173 38.487 -0.049 0.000 1.241 42 N HN 0.804 nan 8.380 nan 0.000 0.502 43 G N -0.472 107.960 108.800 -0.613 0.000 2.663 43 G HA2 0.641 4.601 3.960 -0.000 0.000 0.299 43 G HA3 0.641 4.601 3.960 -0.000 0.000 0.299 43 G C -1.646 172.956 174.900 -0.498 0.000 1.372 43 G CA -0.475 44.190 45.100 -0.724 0.000 0.781 43 G HN 0.322 nan 8.290 nan 0.000 0.491 44 L N -0.353 120.798 121.223 -0.119 0.000 2.341 44 L HA 0.723 5.062 4.340 -0.000 0.000 0.267 44 L C -0.771 176.217 176.870 0.198 0.000 1.009 44 L CA -1.177 53.696 54.840 0.055 0.000 0.819 44 L CB 2.414 44.477 42.059 0.007 0.000 1.323 44 L HN 0.278 nan 8.230 nan 0.000 0.425 45 V N 3.490 123.491 119.914 0.146 0.000 2.443 45 V HA 0.407 4.527 4.120 -0.000 0.000 0.293 45 V C -0.294 175.760 176.094 -0.066 0.000 1.021 45 V CA -0.434 61.887 62.300 0.036 0.000 0.848 45 V CB 1.813 33.652 31.823 0.027 0.000 0.998 45 V HN 0.466 nan 8.190 nan 0.000 0.424 46 L N 4.221 125.363 121.223 -0.135 0.000 2.280 46 L HA 0.536 4.875 4.340 -0.000 0.000 0.287 46 L C 0.103 176.836 176.870 -0.229 0.000 1.023 46 L CA -0.398 54.352 54.840 -0.150 0.000 0.819 46 L CB 1.287 43.277 42.059 -0.116 0.000 1.212 46 L HN 0.499 nan 8.230 nan 0.000 0.420 47 N N 2.664 121.207 118.700 -0.263 0.000 2.469 47 N HA 0.173 4.913 4.740 -0.000 0.000 0.239 47 N C -0.286 175.158 175.510 -0.110 0.000 1.053 47 N CA -0.094 52.775 53.050 -0.301 0.000 0.937 47 N CB 0.861 39.096 38.487 -0.420 0.000 1.163 47 N HN 0.721 nan 8.380 nan 0.000 0.509 48 T N -0.698 113.815 114.554 -0.068 0.000 2.937 48 T HA 0.312 4.661 4.350 -0.000 0.000 0.283 48 T C 1.387 176.100 174.700 0.023 0.000 1.012 48 T CA -0.343 61.766 62.100 0.014 0.000 0.997 48 T CB 0.747 69.657 68.868 0.071 0.000 1.136 48 T HN 0.270 nan 8.240 nan 0.000 0.551 49 S N -0.048 115.680 115.700 0.047 0.000 2.481 49 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 49 S C 1.202 175.829 174.600 0.045 0.000 0.996 49 S CA 0.057 58.283 58.200 0.042 0.000 0.942 49 S CB -0.328 62.898 63.200 0.043 0.000 0.768 49 S HN 0.632 nan 8.310 nan 0.000 0.520 50 K N 1.640 122.076 120.400 0.061 0.000 2.397 50 K HA 0.469 4.789 4.320 -0.000 0.000 0.202 50 K C 0.961 177.591 176.600 0.051 0.000 1.022 50 K CA 0.469 56.796 56.287 0.067 0.000 1.141 50 K CB 0.133 32.695 32.500 0.104 0.000 0.857 50 K HN 0.540 nan 8.250 nan 0.000 0.514 51 G N 0.498 109.312 108.800 0.023 0.000 2.353 51 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.615 51 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.615 51 G C -1.495 173.371 174.900 -0.057 0.000 1.280 51 G CA -1.130 43.966 45.100 -0.006 0.000 1.000 51 G HN 0.031 nan 8.290 nan 0.000 0.516 52 L N -0.144 121.029 121.223 -0.083 0.000 2.312 52 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 52 L C 0.212 176.971 176.870 -0.185 0.000 1.070 52 L CA -1.020 53.734 54.840 -0.144 0.000 0.805 52 L CB 1.511 43.501 42.059 -0.116 0.000 1.174 52 L HN 0.413 nan 8.230 nan 0.000 0.434 53 V N 4.328 124.093 119.914 -0.248 0.000 2.487 53 V HA 0.399 4.518 4.120 -0.000 0.000 0.298 53 V C -0.302 175.672 176.094 -0.201 0.000 1.028 53 V CA -0.566 61.534 62.300 -0.333 0.000 0.860 53 V CB 2.066 33.488 31.823 -0.669 0.000 0.991 53 V HN 0.374 nan 8.190 nan 0.000 0.427 54 L N 5.070 126.212 121.223 -0.136 0.000 2.309 54 L HA 0.572 4.912 4.340 -0.000 0.000 0.282 54 L C -0.087 176.788 176.870 0.007 0.000 1.036 54 L CA -0.186 54.633 54.840 -0.035 0.000 0.806 54 L CB 1.965 43.999 42.059 -0.042 0.000 1.220 54 L HN 0.409 nan 8.230 nan 0.000 0.429 55 V N 3.890 123.845 119.914 0.068 0.000 2.318 55 V HA 0.441 4.560 4.120 -0.000 0.000 0.271 55 V C -0.836 175.312 176.094 0.091 0.000 1.030 55 V CA -0.562 61.770 62.300 0.054 0.000 0.844 55 V CB 0.484 32.326 31.823 0.031 0.000 1.015 55 V HN 0.829 nan 8.190 nan 0.000 0.460 56 D N 2.363 122.799 120.400 0.061 0.000 10.730 56 D HA -0.137 4.503 4.640 -0.000 0.000 0.336 56 D C 0.387 176.742 176.300 0.090 0.000 3.136 56 D CA 0.986 55.007 54.000 0.034 0.000 2.711 56 D CB 0.032 40.819 40.800 -0.021 0.000 1.218 56 D HN 0.745 nan 8.370 nan 0.000 0.943 57 S N 0.457 116.150 115.700 -0.011 0.000 2.713 57 S HA 0.731 5.201 4.470 -0.000 0.000 0.213 57 S C 0.503 175.094 174.600 -0.015 0.000 1.176 57 S CA 0.605 58.785 58.200 -0.033 0.000 1.256 57 S CB 1.676 64.833 63.200 -0.072 0.000 0.951 57 S HN 0.685 nan 8.310 nan 0.000 0.506 58 S N -2.152 113.514 115.700 -0.056 0.000 2.720 58 S HA 0.424 4.894 4.470 -0.000 0.000 0.287 58 S C -0.033 174.523 174.600 -0.074 0.000 1.168 58 S CA -0.658 57.503 58.200 -0.065 0.000 0.832 58 S CB -0.077 63.160 63.200 0.063 0.000 1.166 58 S HN 0.676 nan 8.310 nan 0.000 0.493 59 W N 1.943 123.277 121.300 0.057 0.000 2.290 59 W HA -0.139 4.520 4.660 -0.001 0.000 0.311 59 W C 0.906 177.473 176.519 0.080 0.000 1.238 59 W CA 1.898 59.286 57.345 0.072 0.000 1.255 59 W CB -0.221 29.302 29.460 0.105 0.000 1.145 59 W HN 0.807 nan 8.180 nan 0.000 0.506 60 D N -4.122 116.453 120.400 0.292 0.000 2.752 60 D HA 0.051 4.691 4.640 -0.000 0.000 0.313 60 D C 0.384 176.764 176.300 0.133 0.000 1.225 60 D CA -0.525 53.601 54.000 0.211 0.000 0.976 60 D CB 0.083 41.020 40.800 0.228 0.000 1.443 60 D HN -0.278 nan 8.370 nan 0.000 0.515 61 D N -0.573 119.894 120.400 0.112 0.000 2.117 61 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 61 D C 1.574 177.911 176.300 0.061 0.000 0.982 61 D CA 0.813 54.856 54.000 0.073 0.000 0.828 61 D CB 0.215 41.055 40.800 0.067 0.000 0.967 61 D HN 0.284 nan 8.370 nan 0.000 0.464 62 K N 1.265 121.708 120.400 0.072 0.000 2.044 62 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 62 K C 2.332 178.965 176.600 0.055 0.000 1.049 62 K CA 0.775 57.096 56.287 0.056 0.000 0.927 62 K CB -0.515 32.021 32.500 0.060 0.000 0.713 62 K HN 0.201 nan 8.250 nan 0.000 0.443 63 L N 0.264 121.537 121.223 0.083 0.000 2.109 63 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 63 L C 2.415 179.313 176.870 0.046 0.000 1.086 63 L CA 1.291 56.182 54.840 0.085 0.000 0.760 63 L CB -0.422 41.731 42.059 0.157 0.000 0.910 63 L HN 0.188 nan 8.230 nan 0.000 0.437 64 T N -0.446 114.131 114.554 0.038 0.000 2.746 64 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 64 T C 1.891 176.578 174.700 -0.022 0.000 1.039 64 T CA 1.225 63.321 62.100 -0.007 0.000 1.142 64 T CB -0.033 68.832 68.868 -0.005 0.000 0.866 64 T HN 0.260 nan 8.240 nan 0.000 0.444 65 K N 0.951 121.349 120.400 -0.003 0.000 2.002 65 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 65 K C 2.468 179.057 176.600 -0.019 0.000 1.048 65 K CA 1.399 57.680 56.287 -0.010 0.000 0.930 65 K CB -0.145 32.355 32.500 0.001 0.000 0.714 65 K HN 0.424 nan 8.250 nan 0.000 0.438 66 E N 0.756 120.950 120.200 -0.010 0.000 2.070 66 E HA -0.237 4.112 4.350 -0.000 0.000 0.197 66 E C 2.054 178.634 176.600 -0.034 0.000 1.004 66 E CA 1.191 57.582 56.400 -0.015 0.000 0.805 66 E CB -0.165 29.536 29.700 0.001 0.000 0.744 66 E HN 0.124 nan 8.360 nan 0.000 0.451 67 L N 1.227 122.423 121.223 -0.045 0.000 2.012 67 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 67 L C 2.077 178.889 176.870 -0.097 0.000 1.073 67 L CA 1.625 56.412 54.840 -0.088 0.000 0.748 67 L CB -0.392 41.573 42.059 -0.156 0.000 0.891 67 L HN 0.106 nan 8.230 nan 0.000 0.431 68 I N -0.347 120.172 120.570 -0.085 0.000 2.127 68 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 68 I C 2.443 178.527 176.117 -0.055 0.000 1.075 68 I CA 1.764 63.022 61.300 -0.071 0.000 1.334 68 I CB -0.425 37.541 38.000 -0.057 0.000 1.040 68 I HN 0.350 nan 8.210 nan 0.000 0.405 69 E N 0.316 120.487 120.200 -0.049 0.000 2.153 69 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 69 E C 2.161 178.722 176.600 -0.064 0.000 0.988 69 E CA 1.383 57.754 56.400 -0.047 0.000 0.811 69 E CB -0.165 29.513 29.700 -0.037 0.000 0.746 69 E HN 0.481 nan 8.360 nan 0.000 0.466 70 M N 0.937 120.493 119.600 -0.073 0.000 2.099 70 M HA -0.155 4.324 4.480 -0.000 0.000 0.262 70 M C 2.404 178.615 176.300 -0.148 0.000 1.067 70 M CA 1.638 56.877 55.300 -0.103 0.000 1.124 70 M CB 0.008 32.555 32.600 -0.088 0.000 1.353 70 M HN 0.174 nan 8.290 nan 0.000 0.410 71 V N -2.002 117.853 119.914 -0.099 0.000 2.453 71 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 71 V C 1.724 177.824 176.094 0.010 0.000 1.048 71 V CA 1.846 64.125 62.300 -0.035 0.000 1.049 71 V CB -1.230 30.660 31.823 0.111 0.000 0.672 71 V HN 0.528 nan 8.190 nan 0.000 0.457 72 E N 0.760 120.951 120.200 -0.016 0.000 2.077 72 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 72 E C 2.244 178.817 176.600 -0.045 0.000 0.989 72 E CA 1.696 58.092 56.400 -0.007 0.000 0.800 72 E CB -0.168 29.521 29.700 -0.019 0.000 0.746 72 E HN 0.708 nan 8.360 nan 0.000 0.452 73 K N 1.430 121.777 120.400 -0.089 0.000 2.057 73 K HA -0.181 4.138 4.320 -0.000 0.000 0.206 73 K C 2.180 178.676 176.600 -0.172 0.000 1.050 73 K CA 1.291 57.514 56.287 -0.107 0.000 0.935 73 K CB 0.057 32.497 32.500 -0.102 0.000 0.715 73 K HN -0.119 nan 8.250 nan 0.000 0.439 74 K N -0.257 119.958 120.400 -0.307 0.000 2.001 74 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 74 K C 1.523 177.791 176.600 -0.553 0.000 1.048 74 K CA 1.561 57.528 56.287 -0.534 0.000 0.932 74 K CB -0.101 31.844 32.500 -0.925 0.000 0.715 74 K HN 0.089 nan 8.250 nan 0.000 0.437 75 F N 1.464 121.318 119.950 -0.159 0.000 2.797 75 F HA 0.149 4.676 4.527 -0.000 0.000 0.302 75 F C 0.242 175.998 175.800 -0.074 0.000 1.130 75 F CA 0.131 58.056 58.000 -0.126 0.000 1.387 75 F CB 0.135 39.041 39.000 -0.157 0.000 1.107 75 F HN 0.082 nan 8.300 nan 0.000 0.577 76 Q N 1.237 121.059 119.800 0.037 0.000 2.463 76 Q HA -0.237 4.103 4.340 -0.000 0.000 0.299 76 Q C -0.245 175.780 176.000 0.042 0.000 1.353 76 Q CA 1.061 56.878 55.803 0.023 0.000 0.828 76 Q CB -1.747 26.999 28.738 0.014 0.000 1.157 76 Q HN 0.739 nan 8.270 nan 0.000 0.436 77 K N -1.847 118.582 120.400 0.049 0.000 2.579 77 K HA 0.678 4.998 4.320 -0.000 0.000 0.284 77 K C -0.710 175.903 176.600 0.021 0.000 0.990 77 K CA -1.217 55.090 56.287 0.034 0.000 0.880 77 K CB 1.384 33.906 32.500 0.036 0.000 1.488 77 K HN -0.146 nan 8.250 nan 0.000 0.425 78 R N 0.735 121.240 120.500 0.008 0.000 2.500 78 R HA 0.345 4.685 4.340 -0.000 0.000 0.275 78 R C -0.283 176.006 176.300 -0.017 0.000 1.051 78 R CA -0.983 55.115 56.100 -0.003 0.000 1.088 78 R CB 0.756 31.055 30.300 -0.002 0.000 1.063 78 R HN 0.444 nan 8.270 nan 0.000 0.511 79 V N 2.427 122.324 119.914 -0.028 0.000 2.470 79 V HA 0.042 4.162 4.120 -0.000 0.000 0.276 79 V C 1.516 177.584 176.094 -0.043 0.000 1.040 79 V CA 0.461 62.730 62.300 -0.052 0.000 1.008 79 V CB 0.933 32.721 31.823 -0.059 0.000 0.990 79 V HN 1.000 nan 8.190 nan 0.000 0.477 80 T N 0.465 114.988 114.554 -0.052 0.000 3.018 80 T HA 0.236 4.585 4.350 -0.000 0.000 0.246 80 T C 0.178 174.869 174.700 -0.014 0.000 1.026 80 T CA 0.010 62.099 62.100 -0.019 0.000 1.081 80 T CB 0.304 69.183 68.868 0.018 0.000 0.970 80 T HN 0.599 nan 8.240 nan 0.000 0.475 81 D N -0.279 120.082 120.400 -0.066 0.000 2.661 81 D HA 0.687 5.326 4.640 -0.000 0.000 0.228 81 D C -1.643 174.624 176.300 -0.055 0.000 1.183 81 D CA -0.535 53.455 54.000 -0.016 0.000 0.844 81 D CB 2.824 43.665 40.800 0.067 0.000 1.555 81 D HN 0.076 nan 8.370 nan 0.000 0.453 82 V N 1.430 121.362 119.914 0.029 0.000 2.760 82 V HA 0.462 4.582 4.120 -0.000 0.000 0.309 82 V C -0.682 175.483 176.094 0.118 0.000 1.077 82 V CA -0.697 61.615 62.300 0.020 0.000 0.910 82 V CB 1.905 33.715 31.823 -0.022 0.000 1.008 82 V HN 0.480 nan 8.190 nan 0.000 0.424 83 I N 5.311 125.936 120.570 0.092 0.000 2.330 83 I HA 0.399 4.568 4.170 -0.000 0.000 0.289 83 I C -0.635 175.517 176.117 0.058 0.000 1.001 83 I CA -0.477 60.895 61.300 0.120 0.000 1.193 83 I CB 1.337 39.401 38.000 0.108 0.000 1.345 83 I HN 0.339 nan 8.210 nan 0.000 0.461 84 I N 6.020 126.614 120.570 0.041 0.000 2.312 84 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 84 I C 1.617 177.735 176.117 0.002 0.000 1.031 84 I CA -0.035 61.253 61.300 -0.019 0.000 1.293 84 I CB 1.054 39.020 38.000 -0.056 0.000 1.403 84 I HN 0.641 nan 8.210 nan 0.000 0.484 85 T N 2.711 117.263 114.554 -0.004 0.000 3.023 85 T HA 0.017 4.366 4.350 -0.000 0.000 0.266 85 T C 0.576 175.369 174.700 0.155 0.000 1.093 85 T CA 0.832 62.979 62.100 0.078 0.000 1.129 85 T CB -0.086 68.850 68.868 0.114 0.000 0.899 85 T HN 0.756 nan 8.240 nan 0.000 0.491 86 H N -2.152 116.890 119.070 -0.046 0.000 2.987 86 H HA 0.544 5.100 4.556 -0.000 0.000 0.316 86 H C -0.754 174.509 175.328 -0.109 0.000 1.380 86 H CA -0.529 55.470 56.048 -0.082 0.000 1.160 86 H CB 1.103 30.809 29.762 -0.092 0.000 1.865 86 H HN 0.038 nan 8.280 nan 0.000 0.521 87 A N 1.436 124.221 122.820 -0.058 0.000 2.543 87 A HA 0.137 4.456 4.320 -0.000 0.000 0.258 87 A C -0.093 177.471 177.584 -0.033 0.000 1.391 87 A CA -0.115 51.864 52.037 -0.097 0.000 1.066 87 A CB -1.474 17.508 19.000 -0.030 0.000 0.972 87 A HN 0.612 nan 8.150 nan 0.000 0.560 88 H N -2.071 116.921 119.070 -0.131 0.000 2.496 88 H HA 0.447 5.003 4.556 -0.000 0.000 0.342 88 H C 1.617 176.819 175.328 -0.211 0.000 1.170 88 H CA -0.445 55.573 56.048 -0.050 0.000 1.274 88 H CB 1.603 31.442 29.762 0.128 0.000 1.538 88 H HN 0.302 nan 8.280 nan 0.000 0.542 89 A N 1.436 124.288 122.820 0.053 0.000 1.903 89 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 89 A C 1.873 179.341 177.584 -0.194 0.000 1.191 89 A CA 2.192 54.228 52.037 -0.002 0.000 0.638 89 A CB -0.567 18.572 19.000 0.233 0.000 0.823 89 A HN 0.939 nan 8.150 nan 0.000 0.451 90 D N -1.604 118.504 120.400 -0.487 0.000 2.371 90 D HA -0.121 4.518 4.640 -0.000 0.000 0.221 90 D C 1.608 177.546 176.300 -0.604 0.000 0.986 90 D CA 0.640 54.032 54.000 -1.013 0.000 0.899 90 D CB -0.226 39.313 40.800 -2.101 0.000 0.902 90 D HN 0.386 nan 8.370 nan 0.000 0.530 91 R N -0.035 120.195 120.500 -0.450 0.000 2.164 91 R HA 0.314 4.654 4.340 -0.000 0.000 0.198 91 R C 2.028 178.149 176.300 -0.299 0.000 1.028 91 R CA -0.002 55.873 56.100 -0.375 0.000 1.083 91 R CB -0.146 29.839 30.300 -0.524 0.000 1.026 91 R HN 0.236 nan 8.270 nan 0.000 0.514 92 I N 0.760 121.114 120.570 -0.360 0.000 4.018 92 I HA 0.137 4.307 4.170 -0.000 0.000 0.337 92 I C 1.476 177.322 176.117 -0.450 0.000 1.327 92 I CA 0.069 61.132 61.300 -0.394 0.000 1.100 92 I CB 0.290 37.991 38.000 -0.499 0.000 1.025 92 I HN 0.146 nan 8.210 nan 0.000 0.396 93 G N 0.611 109.218 108.800 -0.322 0.000 2.475 93 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 93 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 93 G C 1.374 176.280 174.900 0.010 0.000 1.125 93 G CA 0.794 45.833 45.100 -0.100 0.000 0.755 93 G HN 0.514 nan 8.290 nan 0.000 0.565 94 G N -0.120 108.660 108.800 -0.033 0.000 3.448 94 G HA2 0.274 4.234 3.960 -0.000 0.000 0.261 94 G HA3 0.274 4.234 3.960 -0.000 0.000 0.261 94 G C 1.186 176.078 174.900 -0.013 0.000 1.173 94 G CA -0.022 45.080 45.100 0.004 0.000 0.835 94 G HN 0.301 nan 8.290 nan 0.000 0.534 95 I N 0.581 121.132 120.570 -0.032 0.000 2.335 95 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 95 I C 2.490 178.615 176.117 0.013 0.000 1.129 95 I CA 1.509 62.794 61.300 -0.027 0.000 1.402 95 I CB 0.090 38.063 38.000 -0.046 0.000 1.069 95 I HN 0.216 nan 8.210 nan 0.000 0.424 96 K N -0.571 119.858 120.400 0.048 0.000 2.057 96 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 96 K C 1.940 178.553 176.600 0.022 0.000 1.049 96 K CA 1.931 58.245 56.287 0.044 0.000 0.931 96 K CB -0.237 32.302 32.500 0.064 0.000 0.714 96 K HN 0.340 nan 8.250 nan 0.000 0.440 97 T N 2.041 116.606 114.554 0.018 0.000 2.737 97 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 97 T C 1.804 176.499 174.700 -0.008 0.000 1.038 97 T CA 1.348 63.452 62.100 0.006 0.000 1.144 97 T CB -0.116 68.755 68.868 0.004 0.000 0.866 97 T HN 0.161 nan 8.240 nan 0.000 0.434 98 L N 0.549 121.762 121.223 -0.017 0.000 2.017 98 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 98 L C 2.784 179.638 176.870 -0.026 0.000 1.073 98 L CA 1.159 55.982 54.840 -0.029 0.000 0.745 98 L CB -0.590 41.444 42.059 -0.042 0.000 0.894 98 L HN 0.119 nan 8.230 nan 0.000 0.432 99 K N 0.805 121.194 120.400 -0.019 0.000 2.057 99 K HA -0.196 4.123 4.320 -0.000 0.000 0.207 99 K C 1.868 178.462 176.600 -0.010 0.000 1.049 99 K CA 1.791 58.069 56.287 -0.016 0.000 0.931 99 K CB -0.414 32.081 32.500 -0.007 0.000 0.714 99 K HN 0.586 nan 8.250 nan 0.000 0.440 100 E N 0.755 120.953 120.200 -0.004 0.000 2.347 100 E HA -0.130 4.219 4.350 -0.000 0.000 0.196 100 E C 1.422 178.019 176.600 -0.005 0.000 1.008 100 E CA 0.692 57.091 56.400 -0.002 0.000 0.852 100 E CB -0.053 29.649 29.700 0.003 0.000 0.783 100 E HN 0.198 nan 8.360 nan 0.000 0.505 101 R N 0.008 120.502 120.500 -0.009 0.000 2.334 101 R HA 0.145 4.485 4.340 -0.000 0.000 0.216 101 R C 0.769 177.062 176.300 -0.012 0.000 0.905 101 R CA 0.421 56.514 56.100 -0.011 0.000 1.064 101 R CB 0.730 31.021 30.300 -0.014 0.000 1.046 101 R HN 0.336 nan 8.270 nan 0.000 0.508 102 G N 1.971 110.762 108.800 -0.014 0.000 2.160 102 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 102 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 102 G C 0.043 174.931 174.900 -0.019 0.000 1.022 102 G CA -0.185 44.907 45.100 -0.014 0.000 0.741 102 G HN 0.243 nan 8.290 nan 0.000 0.508 103 I N 0.760 121.313 120.570 -0.029 0.000 2.325 103 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 103 I C 0.826 176.903 176.117 -0.066 0.000 1.019 103 I CA -0.543 60.733 61.300 -0.039 0.000 1.302 103 I CB 0.986 38.961 38.000 -0.043 0.000 1.401 103 I HN -0.013 nan 8.210 nan 0.000 0.485 104 K N 5.833 126.184 120.400 -0.082 0.000 2.412 104 K HA 0.348 4.668 4.320 -0.000 0.000 0.284 104 K C -0.011 176.414 176.600 -0.290 0.000 1.046 104 K CA -0.204 55.965 56.287 -0.197 0.000 0.999 104 K CB 0.637 33.011 32.500 -0.210 0.000 0.941 104 K HN 0.691 nan 8.250 nan 0.000 0.474 105 A N 5.358 128.015 122.820 -0.272 0.000 2.444 105 A HA 0.183 4.503 4.320 -0.000 0.000 0.332 105 A C -0.618 176.842 177.584 -0.206 0.000 1.430 105 A CA -0.795 51.131 52.037 -0.185 0.000 0.975 105 A CB 0.040 18.979 19.000 -0.101 0.000 1.147 105 A HN 0.652 nan 8.150 nan 0.000 0.524 106 H N 1.521 120.606 119.070 0.026 0.000 2.562 106 H HA 0.564 5.119 4.556 -0.000 0.000 0.352 106 H C 0.481 175.822 175.328 0.020 0.000 1.125 106 H CA 0.915 56.987 56.048 0.040 0.000 1.379 106 H CB 1.469 31.281 29.762 0.084 0.000 1.464 106 H HN 0.820 nan 8.280 nan 0.000 0.563 107 S N 0.690 116.471 115.700 0.134 0.000 2.615 107 S HA 0.250 4.719 4.470 -0.000 0.000 0.268 107 S C -0.260 174.364 174.600 0.039 0.000 1.146 107 S CA -0.814 57.422 58.200 0.062 0.000 0.818 107 S CB 1.104 64.311 63.200 0.011 0.000 1.111 107 S HN 0.696 nan 8.310 nan 0.000 0.465 108 T N -0.914 113.637 114.554 -0.005 0.000 2.816 108 T HA 0.690 5.039 4.350 -0.000 0.000 0.282 108 T C 1.650 176.315 174.700 -0.057 0.000 0.993 108 T CA -0.240 61.832 62.100 -0.046 0.000 0.994 108 T CB 0.620 69.409 68.868 -0.132 0.000 1.025 108 T HN 1.504 nan 8.240 nan 0.000 0.529 109 A N 0.483 123.262 122.820 -0.068 0.000 1.972 109 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 109 A C 2.108 179.646 177.584 -0.078 0.000 1.169 109 A CA 1.312 53.314 52.037 -0.059 0.000 0.635 109 A CB -0.950 18.017 19.000 -0.054 0.000 0.810 109 A HN 0.791 nan 8.150 nan 0.000 0.446 110 L N -0.439 120.708 121.223 -0.127 0.000 2.056 110 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 110 L C 2.426 179.237 176.870 -0.098 0.000 1.078 110 L CA 2.716 57.474 54.840 -0.137 0.000 0.749 110 L CB -1.036 40.883 42.059 -0.233 0.000 0.901 110 L HN 0.332 nan 8.230 nan 0.000 0.433 111 T N -0.109 114.388 114.554 -0.095 0.000 2.746 111 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 111 T C 1.901 176.578 174.700 -0.038 0.000 1.039 111 T CA 1.311 63.376 62.100 -0.059 0.000 1.142 111 T CB -0.474 68.366 68.868 -0.047 0.000 0.866 111 T HN 0.525 nan 8.240 nan 0.000 0.444 112 A N 1.284 124.083 122.820 -0.034 0.000 1.877 112 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 112 A C 2.209 179.789 177.584 -0.006 0.000 1.186 112 A CA 1.912 53.939 52.037 -0.017 0.000 0.620 112 A CB -0.633 18.358 19.000 -0.016 0.000 0.822 112 A HN 0.603 nan 8.150 nan 0.000 0.443 113 E N -0.177 120.013 120.200 -0.017 0.000 2.051 113 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 113 E C 1.970 178.573 176.600 0.005 0.000 0.991 113 E CA 1.261 57.655 56.400 -0.010 0.000 0.799 113 E CB -0.213 29.472 29.700 -0.025 0.000 0.748 113 E HN 0.628 nan 8.360 nan 0.000 0.449 114 L N 0.299 121.522 121.223 0.001 0.000 2.046 114 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 114 L C 2.702 179.608 176.870 0.060 0.000 1.077 114 L CA 0.971 55.824 54.840 0.022 0.000 0.747 114 L CB -0.526 41.536 42.059 0.005 0.000 0.896 114 L HN 0.219 nan 8.230 nan 0.000 0.432 115 A N 0.265 123.119 122.820 0.057 0.000 1.883 115 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 115 A C 2.411 180.084 177.584 0.149 0.000 1.186 115 A CA 2.221 54.330 52.037 0.120 0.000 0.624 115 A CB -0.515 18.517 19.000 0.053 0.000 0.822 115 A HN 0.342 nan 8.150 nan 0.000 0.444 116 K N -0.198 120.250 120.400 0.080 0.000 2.057 116 K HA -0.191 4.128 4.320 -0.000 0.000 0.207 116 K C 2.182 178.808 176.600 0.044 0.000 1.049 116 K CA 1.811 58.133 56.287 0.058 0.000 0.931 116 K CB -0.202 32.317 32.500 0.031 0.000 0.714 116 K HN 0.439 nan 8.250 nan 0.000 0.440 117 K N 0.365 120.790 120.400 0.040 0.000 2.152 117 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 117 K C 1.014 177.631 176.600 0.030 0.000 1.048 117 K CA 1.607 57.912 56.287 0.029 0.000 0.933 117 K CB 0.054 32.571 32.500 0.028 0.000 0.721 117 K HN 0.152 nan 8.250 nan 0.000 0.447 118 N N -0.290 118.445 118.700 0.059 0.000 2.383 118 N HA 0.058 4.797 4.740 -0.000 0.000 0.192 118 N C 0.428 175.900 175.510 -0.063 0.000 1.141 118 N CA 0.947 54.024 53.050 0.045 0.000 0.851 118 N CB 1.032 39.606 38.487 0.146 0.000 0.976 118 N HN 0.459 nan 8.380 nan 0.000 0.465 119 G N -0.117 108.653 108.800 -0.051 0.000 2.141 119 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 119 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 119 G C -0.394 174.402 174.900 -0.173 0.000 0.982 119 G CA -0.123 44.900 45.100 -0.128 0.000 0.662 119 G HN 0.308 nan 8.290 nan 0.000 0.527 120 Y N 0.736 121.037 120.300 0.003 0.000 2.403 120 Y HA 0.552 5.101 4.550 -0.000 0.000 0.323 120 Y C 1.087 176.985 175.900 -0.004 0.000 1.226 120 Y CA -0.871 57.230 58.100 0.001 0.000 1.235 120 Y CB 0.754 39.214 38.460 0.000 0.000 1.248 120 Y HN 0.201 nan 8.280 nan 0.000 0.489 121 E N 1.191 121.512 120.200 0.201 0.000 2.398 121 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 121 E C -0.822 175.823 176.600 0.075 0.000 1.046 121 E CA -0.176 56.282 56.400 0.098 0.000 0.908 121 E CB 0.491 30.233 29.700 0.070 0.000 0.963 121 E HN 0.519 nan 8.360 nan 0.000 0.431 122 E N 3.824 124.048 120.200 0.041 0.000 2.290 122 E HA 0.112 4.462 4.350 -0.000 0.000 0.277 122 E C -1.953 174.644 176.600 -0.004 0.000 1.035 122 E CA -1.631 54.781 56.400 0.019 0.000 0.873 122 E CB 0.703 30.411 29.700 0.013 0.000 1.029 122 E HN 0.291 nan 8.360 nan 0.000 0.419 123 P HA 0.042 nan 4.420 nan 0.000 0.279 123 P C 0.684 177.968 177.300 -0.028 0.000 1.282 123 P CA -0.251 62.829 63.100 -0.035 0.000 0.788 123 P CB 0.888 32.565 31.700 -0.037 0.000 1.139 124 L N -1.139 120.060 121.223 -0.040 0.000 2.191 124 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 124 L C 1.767 178.642 176.870 0.008 0.000 1.103 124 L CA 1.421 56.249 54.840 -0.021 0.000 0.769 124 L CB -1.382 40.654 42.059 -0.038 0.000 0.908 124 L HN 0.720 nan 8.230 nan 0.000 0.438 125 G N 0.691 109.499 108.800 0.014 0.000 2.249 125 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 125 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 125 G C 0.497 175.411 174.900 0.024 0.000 1.036 125 G CA 0.687 45.792 45.100 0.008 0.000 0.824 125 G HN 0.620 nan 8.290 nan 0.000 0.504 126 D N -0.755 119.682 120.400 0.061 0.000 2.327 126 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 126 D C 1.418 177.760 176.300 0.070 0.000 0.989 126 D CA -0.034 54.012 54.000 0.077 0.000 0.873 126 D CB -0.089 40.793 40.800 0.137 0.000 0.955 126 D HN 0.499 nan 8.370 nan 0.000 0.515 127 L N 1.450 122.716 121.223 0.073 0.000 2.380 127 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 127 L C 0.988 177.878 176.870 0.034 0.000 1.138 127 L CA -0.352 54.525 54.840 0.061 0.000 0.832 127 L CB 0.769 42.873 42.059 0.076 0.000 1.124 127 L HN -0.105 nan 8.230 nan 0.000 0.454 128 Q N 1.247 121.075 119.800 0.047 0.000 2.386 128 Q HA 0.268 4.608 4.340 -0.000 0.000 0.172 128 Q C 1.248 177.294 176.000 0.077 0.000 1.009 128 Q CA -0.363 55.465 55.803 0.042 0.000 1.039 128 Q CB 0.267 29.035 28.738 0.049 0.000 1.544 128 Q HN 0.588 nan 8.270 nan 0.000 0.515 129 T N -0.219 114.397 114.554 0.103 0.000 2.777 129 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 129 T C 0.495 175.362 174.700 0.279 0.000 1.040 129 T CA 0.851 63.063 62.100 0.186 0.000 1.141 129 T CB 0.133 69.112 68.868 0.185 0.000 0.868 129 T HN 0.181 nan 8.240 nan 0.000 0.444 130 V N 1.695 121.742 119.914 0.222 0.000 2.482 130 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 130 V C -0.571 175.606 176.094 0.137 0.000 1.026 130 V CA -0.708 61.729 62.300 0.227 0.000 0.856 130 V CB 1.925 33.840 31.823 0.155 0.000 1.001 130 V HN 0.156 nan 8.190 nan 0.000 0.424 131 T N 4.185 118.821 114.554 0.137 0.000 2.861 131 T HA 0.470 4.819 4.350 -0.000 0.000 0.287 131 T C -0.530 174.213 174.700 0.072 0.000 1.003 131 T CA -0.567 61.581 62.100 0.081 0.000 0.977 131 T CB 1.339 70.246 68.868 0.064 0.000 0.996 131 T HN 0.632 nan 8.240 nan 0.000 0.448 132 N N 2.290 121.008 118.700 0.030 0.000 2.446 132 N HA 0.619 5.359 4.740 -0.000 0.000 0.265 132 N C -1.014 174.456 175.510 -0.067 0.000 0.975 132 N CA -0.460 52.597 53.050 0.012 0.000 0.928 132 N CB 1.059 39.558 38.487 0.020 0.000 1.160 132 N HN 0.408 nan 8.380 nan 0.000 0.495 133 L N 1.216 122.371 121.223 -0.114 0.000 2.313 133 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 133 L C -0.128 176.516 176.870 -0.377 0.000 1.010 133 L CA -0.901 53.743 54.840 -0.326 0.000 0.814 133 L CB 1.803 43.605 42.059 -0.429 0.000 1.304 133 L HN 0.336 nan 8.230 nan 0.000 0.441 134 K N 1.274 121.303 120.400 -0.617 0.000 2.553 134 K HA 0.499 4.818 4.320 -0.000 0.000 0.250 134 K C -1.957 174.311 176.600 -0.554 0.000 0.953 134 K CA -0.429 55.615 56.287 -0.405 0.000 0.800 134 K CB 1.362 33.747 32.500 -0.193 0.000 1.243 134 K HN 0.330 nan 8.250 nan 0.000 0.435 135 F N 3.605 123.552 119.950 -0.004 0.000 2.359 135 F HA 0.369 4.896 4.527 -0.001 0.000 0.369 135 F C 1.077 176.879 175.800 0.003 0.000 1.084 135 F CA 0.187 58.188 58.000 0.002 0.000 1.096 135 F CB 1.469 40.470 39.000 0.002 0.000 1.335 135 F HN 0.930 nan 8.300 nan 0.000 0.457 136 G N 3.318 112.192 108.800 0.123 0.000 2.595 136 G HA2 -0.454 3.505 3.960 -0.000 0.000 0.297 136 G HA3 -0.454 3.505 3.960 -0.000 0.000 0.297 136 G C 1.174 176.106 174.900 0.053 0.000 1.181 136 G CA 0.765 45.913 45.100 0.079 0.000 0.963 136 G HN 0.603 nan 8.290 nan 0.000 0.541 137 N N 0.284 119.021 118.700 0.061 0.000 2.402 137 N HA 0.267 5.007 4.740 -0.000 0.000 0.174 137 N C 1.392 176.931 175.510 0.049 0.000 1.027 137 N CA 1.278 54.353 53.050 0.041 0.000 0.891 137 N CB -0.234 38.278 38.487 0.042 0.000 1.016 137 N HN 0.662 nan 8.380 nan 0.000 0.439 138 M N 1.749 121.408 119.600 0.099 0.000 2.268 138 M HA 0.119 4.599 4.480 -0.000 0.000 0.349 138 M C -0.655 175.717 176.300 0.120 0.000 1.485 138 M CA 0.187 55.568 55.300 0.136 0.000 1.094 138 M CB 0.254 32.966 32.600 0.186 0.000 1.843 138 M HN -0.043 nan 8.290 nan 0.000 0.460 139 K N 3.981 124.418 120.400 0.062 0.000 2.183 139 K HA 0.664 4.983 4.320 -0.000 0.000 0.274 139 K C -1.393 175.247 176.600 0.067 0.000 1.009 139 K CA -0.728 55.575 56.287 0.027 0.000 0.888 139 K CB 1.436 33.923 32.500 -0.021 0.000 1.078 139 K HN 0.511 nan 8.250 nan 0.000 0.459 140 V N 2.443 122.410 119.914 0.088 0.000 2.623 140 V HA 0.259 4.379 4.120 -0.000 0.000 0.304 140 V C -0.745 175.429 176.094 0.134 0.000 1.054 140 V CA -0.852 61.531 62.300 0.138 0.000 0.882 140 V CB 1.790 33.771 31.823 0.264 0.000 1.002 140 V HN 0.793 nan 8.190 nan 0.000 0.424 141 E N 2.723 123.041 120.200 0.197 0.000 2.187 141 E HA 0.673 5.023 4.350 -0.000 0.000 0.268 141 E C -0.605 176.158 176.600 0.272 0.000 0.896 141 E CA -0.457 56.085 56.400 0.237 0.000 0.766 141 E CB 2.000 31.899 29.700 0.331 0.000 1.142 141 E HN 0.835 nan 8.360 nan 0.000 0.408 142 T N 1.059 115.758 114.554 0.242 0.000 2.895 142 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 142 T C -0.765 174.157 174.700 0.371 0.000 1.014 142 T CA -0.739 61.521 62.100 0.266 0.000 1.037 142 T CB 1.004 69.983 68.868 0.185 0.000 1.006 142 T HN 0.346 nan 8.240 nan 0.000 0.468 143 F N 2.958 123.016 119.950 0.181 0.000 2.607 143 F HA 0.498 5.025 4.527 -0.001 0.000 0.322 143 F C -1.950 173.949 175.800 0.165 0.000 1.176 143 F CA -2.171 55.926 58.000 0.161 0.000 0.977 143 F CB 1.522 40.630 39.000 0.180 0.000 1.242 143 F HN 0.791 nan 8.300 nan 0.000 0.465 144 Y N 9.541 129.596 120.300 -0.409 0.000 2.425 144 Y HA 0.481 5.031 4.550 -0.000 0.000 0.347 144 Y C -2.008 173.289 175.900 -1.005 0.000 0.976 144 Y CA -2.723 55.078 58.100 -0.499 0.000 1.190 144 Y CB 1.155 39.465 38.460 -0.250 0.000 1.136 144 Y HN 0.439 nan 8.280 nan 0.000 0.517 145 P HA 0.296 nan 4.420 nan 0.000 0.261 145 P C 0.099 176.840 177.300 -0.932 0.000 1.268 145 P CA 0.920 63.288 63.100 -1.220 0.000 0.833 145 P CB 0.630 31.888 31.700 -0.737 0.000 1.231 146 G N 0.540 108.424 108.800 -1.527 0.000 2.408 146 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.682 146 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.682 146 G C -1.366 173.140 174.900 -0.656 0.000 1.303 146 G CA -1.024 43.477 45.100 -0.998 0.000 0.966 146 G HN 0.112 nan 8.290 nan 0.000 0.560 147 K N 0.059 120.250 120.400 -0.348 0.000 2.237 147 K HA 0.603 4.923 4.320 -0.000 0.000 0.270 147 K C 1.002 177.456 176.600 -0.242 0.000 1.015 147 K CA 0.209 56.305 56.287 -0.319 0.000 0.949 147 K CB 1.438 33.576 32.500 -0.603 0.000 0.976 147 K HN 1.196 nan 8.250 nan 0.000 0.472 148 G N 0.294 108.899 108.800 -0.325 0.000 3.504 148 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.157 148 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.157 148 G C 0.581 174.842 174.900 -1.064 0.000 1.245 148 G CA -0.094 44.590 45.100 -0.693 0.000 1.410 148 G HN 0.746 nan 8.290 nan 0.000 0.731 149 H N 1.328 119.337 119.070 -1.768 0.000 2.387 149 H HA 0.112 4.667 4.556 -0.001 0.000 0.299 149 H C 1.181 176.183 175.328 -0.544 0.000 1.099 149 H CA 2.666 57.920 56.048 -1.324 0.000 1.315 149 H CB -0.081 29.140 29.762 -0.902 0.000 1.380 149 H HN 0.596 nan 8.280 nan 0.000 0.513 150 T N -3.016 111.214 114.554 -0.540 0.000 2.841 150 T HA 0.164 4.513 4.350 -0.000 0.000 0.296 150 T C 0.835 175.456 174.700 -0.132 0.000 1.166 150 T CA -0.346 61.558 62.100 -0.327 0.000 1.007 150 T CB 1.679 70.276 68.868 -0.452 0.000 1.253 150 T HN 0.471 nan 8.240 nan 0.000 0.511 151 E N 0.441 120.628 120.200 -0.020 0.000 2.274 151 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 151 E C 0.879 177.425 176.600 -0.091 0.000 0.996 151 E CA 1.298 57.557 56.400 -0.235 0.000 0.840 151 E CB -0.158 29.373 29.700 -0.282 0.000 0.772 151 E HN 0.725 nan 8.360 nan 0.000 0.491 152 D N 1.425 121.784 120.400 -0.069 0.000 2.379 152 D HA -0.109 4.530 4.640 -0.000 0.000 0.208 152 D C -0.022 176.316 176.300 0.064 0.000 1.065 152 D CA -0.350 53.616 54.000 -0.057 0.000 0.848 152 D CB -0.863 39.877 40.800 -0.100 0.000 0.949 152 D HN 0.356 nan 8.370 nan 0.000 0.509 153 N N 1.690 120.406 118.700 0.026 0.000 2.292 153 N HA 0.010 4.749 4.740 -0.000 0.000 0.258 153 N C 0.429 175.999 175.510 0.100 0.000 1.261 153 N CA 0.012 53.074 53.050 0.019 0.000 0.845 153 N CB 0.607 38.999 38.487 -0.159 0.000 1.064 153 N HN 0.320 nan 8.380 nan 0.000 0.471 154 I N -1.614 119.021 120.570 0.109 0.000 2.957 154 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 154 I C -0.153 176.024 176.117 0.100 0.000 1.063 154 I CA -1.395 59.971 61.300 0.109 0.000 1.033 154 I CB 1.883 39.967 38.000 0.139 0.000 1.230 154 I HN 0.404 nan 8.210 nan 0.000 0.447 155 V N 1.672 121.666 119.914 0.134 0.000 3.019 155 V HA 0.803 4.923 4.120 -0.000 0.000 0.317 155 V C -0.471 175.763 176.094 0.234 0.000 1.094 155 V CA -0.720 61.691 62.300 0.185 0.000 1.000 155 V CB 1.662 33.631 31.823 0.244 0.000 1.060 155 V HN 0.652 nan 8.190 nan 0.000 0.443 156 V N 2.344 122.380 119.914 0.204 0.000 2.588 156 V HA 0.502 4.621 4.120 -0.000 0.000 0.304 156 V C -0.898 175.328 176.094 0.221 0.000 1.042 156 V CA -0.350 62.073 62.300 0.204 0.000 0.877 156 V CB 1.835 33.740 31.823 0.138 0.000 0.996 156 V HN 1.068 nan 8.190 nan 0.000 0.425 157 W N 6.252 127.521 121.300 -0.052 0.000 2.702 157 W HA 0.653 5.313 4.660 0.000 0.000 0.331 157 W C -1.947 174.531 176.519 -0.068 0.000 1.049 157 W CA -0.975 56.249 57.345 -0.202 0.000 1.230 157 W CB 1.908 31.066 29.460 -0.504 0.000 1.408 157 W HN 0.444 nan 8.180 nan 0.000 0.492 158 L N 8.889 129.765 121.223 -0.579 0.000 2.335 158 L HA 0.241 4.581 4.340 -0.000 0.000 0.268 158 L C -1.097 175.246 176.870 -0.880 0.000 1.037 158 L CA -1.720 52.857 54.840 -0.439 0.000 0.895 158 L CB 1.286 43.275 42.059 -0.117 0.000 1.266 158 L HN 0.243 nan 8.230 nan 0.000 0.439 159 P HA -0.206 nan 4.420 nan 0.000 0.219 159 P C 0.856 177.941 177.300 -0.357 0.000 1.146 159 P CA 1.301 64.129 63.100 -0.454 0.000 0.808 159 P CB 0.432 32.134 31.700 0.003 0.000 0.779 160 Q N -2.005 117.542 119.800 -0.422 0.000 2.472 160 Q HA -0.041 4.299 4.340 -0.000 0.000 0.208 160 Q C 0.770 176.270 176.000 -0.833 0.000 0.958 160 Q CA 0.872 56.319 55.803 -0.595 0.000 0.932 160 Q CB -0.150 28.155 28.738 -0.722 0.000 1.007 160 Q HN 0.450 nan 8.270 nan 0.000 0.508 161 Y N -1.400 118.721 120.300 -0.299 0.000 2.540 161 Y HA 0.248 4.797 4.550 -0.001 0.000 0.257 161 Y C -0.089 175.603 175.900 -0.347 0.000 1.090 161 Y CA -0.749 57.191 58.100 -0.266 0.000 1.242 161 Y CB 0.381 38.697 38.460 -0.240 0.000 1.325 161 Y HN 0.001 nan 8.280 nan 0.000 0.544 162 N N 1.348 119.746 118.700 -0.504 0.000 2.740 162 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 162 N C -0.825 174.333 175.510 -0.588 0.000 1.062 162 N CA 0.395 53.012 53.050 -0.721 0.000 0.704 162 N CB -1.070 37.382 38.487 -0.058 0.000 0.968 162 N HN 0.287 nan 8.380 nan 0.000 0.547 163 I N 1.350 121.507 120.570 -0.688 0.000 2.354 163 I HA 0.311 4.480 4.170 -0.000 0.000 0.292 163 I C -0.157 175.836 176.117 -0.206 0.000 0.989 163 I CA -0.713 60.413 61.300 -0.291 0.000 1.188 163 I CB 1.568 39.456 38.000 -0.187 0.000 1.342 163 I HN 0.005 nan 8.210 nan 0.000 0.457 164 L N 8.262 129.535 121.223 0.084 0.000 2.305 164 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 164 L C -0.696 176.240 176.870 0.110 0.000 1.013 164 L CA -0.385 54.581 54.840 0.210 0.000 0.819 164 L CB 1.620 43.856 42.059 0.295 0.000 1.227 164 L HN 0.276 nan 8.230 nan 0.000 0.417 165 V N 6.180 126.152 119.914 0.097 0.000 2.339 165 V HA 0.297 4.416 4.120 -0.000 0.000 0.261 165 V C 1.298 177.450 176.094 0.096 0.000 1.058 165 V CA 0.340 62.681 62.300 0.067 0.000 0.897 165 V CB 0.531 32.385 31.823 0.051 0.000 1.052 165 V HN 0.984 nan 8.190 nan 0.000 0.480 166 G N 3.180 112.033 108.800 0.088 0.000 2.511 166 G HA2 0.369 4.329 3.960 -0.000 0.000 0.217 166 G HA3 0.369 4.329 3.960 -0.000 0.000 0.217 166 G C 0.945 175.890 174.900 0.075 0.000 1.133 166 G CA 0.715 45.875 45.100 0.100 0.000 0.792 166 G HN 1.279 nan 8.290 nan 0.000 0.539 167 G N -0.137 108.696 108.800 0.056 0.000 2.569 167 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.259 167 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.259 167 G C 1.079 175.985 174.900 0.009 0.000 1.263 167 G CA 0.352 45.482 45.100 0.051 0.000 0.928 167 G HN 0.556 nan 8.290 nan 0.000 0.572 168 S N -0.307 115.363 115.700 -0.051 0.000 2.555 168 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 168 S C 2.267 176.722 174.600 -0.242 0.000 0.978 168 S CA 1.266 59.286 58.200 -0.299 0.000 0.934 168 S CB -0.062 62.661 63.200 -0.794 0.000 0.766 168 S HN 0.832 nan 8.310 nan 0.000 0.533 169 L N 1.493 122.663 121.223 -0.088 0.000 2.275 169 L HA 0.120 4.460 4.340 -0.000 0.000 0.215 169 L C 0.134 177.211 176.870 0.346 0.000 1.119 169 L CA 1.075 55.952 54.840 0.062 0.000 0.790 169 L CB 0.081 42.137 42.059 -0.006 0.000 0.919 169 L HN 0.027 nan 8.230 nan 0.000 0.443 170 V N 1.622 121.642 119.914 0.177 0.000 2.384 170 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 170 V C -0.287 175.855 176.094 0.080 0.000 1.020 170 V CA -1.021 61.370 62.300 0.153 0.000 0.850 170 V CB 1.382 33.273 31.823 0.113 0.000 0.987 170 V HN -0.007 nan 8.190 nan 0.000 0.436 171 K N 2.751 123.198 120.400 0.078 0.000 2.143 171 K HA 0.511 4.831 4.320 -0.000 0.000 0.272 171 K C 0.405 177.065 176.600 0.100 0.000 1.001 171 K CA -0.234 56.065 56.287 0.019 0.000 0.915 171 K CB 1.759 34.256 32.500 -0.006 0.000 1.047 171 K HN 0.804 nan 8.250 nan 0.000 0.458 172 S N 0.314 116.016 115.700 0.003 0.000 2.655 172 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 172 S C 1.111 175.713 174.600 0.004 0.000 1.240 172 S CA -0.324 57.880 58.200 0.008 0.000 0.986 172 S CB 0.626 63.804 63.200 -0.036 0.000 0.985 172 S HN 0.494 nan 8.310 nan 0.000 0.562 173 T N 1.797 116.247 114.554 -0.173 0.000 2.803 173 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 173 T C 2.124 176.707 174.700 -0.195 0.000 1.052 173 T CA 1.868 63.717 62.100 -0.418 0.000 1.136 173 T CB -0.842 67.872 68.868 -0.258 0.000 0.864 173 T HN 0.884 nan 8.240 nan 0.000 0.467 174 S N 1.532 117.208 115.700 -0.039 0.000 2.447 174 S HA 0.224 4.693 4.470 -0.000 0.000 0.233 174 S C 1.228 175.891 174.600 0.105 0.000 1.006 174 S CA 0.280 58.501 58.200 0.036 0.000 0.957 174 S CB -0.375 62.859 63.200 0.056 0.000 0.773 174 S HN 0.525 nan 8.310 nan 0.000 0.507 175 A N 1.969 124.881 122.820 0.155 0.000 2.438 175 A HA 0.411 4.730 4.320 -0.000 0.000 0.280 175 A C 0.905 178.615 177.584 0.211 0.000 1.160 175 A CA -0.563 51.582 52.037 0.179 0.000 0.821 175 A CB 0.179 19.248 19.000 0.115 0.000 1.101 175 A HN 0.205 nan 8.150 nan 0.000 0.515 176 K N 1.615 122.095 120.400 0.133 0.000 2.404 176 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 176 K C -0.458 176.165 176.600 0.037 0.000 1.023 176 K CA 0.671 57.017 56.287 0.098 0.000 1.094 176 K CB -0.096 32.450 32.500 0.078 0.000 0.841 176 K HN 0.974 nan 8.250 nan 0.000 0.523 177 D N -2.924 117.493 120.400 0.029 0.000 2.692 177 D HA 0.153 4.793 4.640 -0.000 0.000 0.303 177 D C 0.501 176.800 176.300 -0.002 0.000 1.278 177 D CA -0.790 53.209 54.000 -0.002 0.000 0.852 177 D CB 0.321 41.139 40.800 0.031 0.000 1.375 177 D HN -0.218 nan 8.370 nan 0.000 0.453 178 L N 0.246 121.463 121.223 -0.010 0.000 2.478 178 L HA 0.310 4.650 4.340 -0.000 0.000 0.223 178 L C 1.576 178.575 176.870 0.215 0.000 1.140 178 L CA 0.872 55.731 54.840 0.031 0.000 0.842 178 L CB -1.196 40.843 42.059 -0.033 0.000 0.953 178 L HN 0.843 nan 8.230 nan 0.000 0.452 179 G N 0.742 109.653 108.800 0.185 0.000 2.528 179 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.262 179 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.262 179 G C -0.007 175.026 174.900 0.222 0.000 1.200 179 G CA 0.066 45.303 45.100 0.228 0.000 0.951 179 G HN 0.369 nan 8.290 nan 0.000 0.566 180 N N 0.850 119.700 118.700 0.250 0.000 2.427 180 N HA 0.288 5.028 4.740 -0.000 0.000 0.269 180 N C 1.216 176.845 175.510 0.199 0.000 1.235 180 N CA 0.798 53.963 53.050 0.192 0.000 0.934 180 N CB 0.918 39.504 38.487 0.166 0.000 1.121 180 N HN 1.479 nan 8.380 nan 0.000 0.480 181 V N 1.471 121.469 119.914 0.140 0.000 3.319 181 V HA 0.423 4.543 4.120 -0.000 0.000 0.317 181 V C 1.644 177.753 176.094 0.025 0.000 1.411 181 V CA 0.340 62.713 62.300 0.121 0.000 1.112 181 V CB -0.433 31.482 31.823 0.153 0.000 1.031 181 V HN 0.513 nan 8.190 nan 0.000 0.448 182 A N 0.973 123.804 122.820 0.018 0.000 1.940 182 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 182 A C 1.669 179.225 177.584 -0.046 0.000 1.176 182 A CA 2.281 54.313 52.037 -0.009 0.000 0.631 182 A CB -0.381 18.624 19.000 0.009 0.000 0.814 182 A HN 0.599 nan 8.150 nan 0.000 0.446 183 D N -1.043 119.331 120.400 -0.044 0.000 2.440 183 D HA 0.426 5.065 4.640 -0.000 0.000 0.216 183 D C 0.429 176.615 176.300 -0.190 0.000 1.150 183 D CA 0.567 54.520 54.000 -0.079 0.000 0.832 183 D CB 0.265 41.095 40.800 0.050 0.000 0.992 183 D HN 0.422 nan 8.370 nan 0.000 0.502 184 A N 0.250 122.944 122.820 -0.209 0.000 2.271 184 A HA 0.500 4.820 4.320 -0.000 0.000 0.288 184 A C -0.976 176.426 177.584 -0.303 0.000 1.094 184 A CA -0.297 51.639 52.037 -0.167 0.000 0.828 184 A CB 0.478 19.492 19.000 0.023 0.000 1.091 184 A HN 0.067 nan 8.150 nan 0.000 0.493 185 Y N 1.312 121.614 120.300 0.003 0.000 2.787 185 Y HA 0.307 4.857 4.550 -0.001 0.000 0.352 185 Y C 1.251 177.266 175.900 0.191 0.000 1.027 185 Y CA -0.556 57.579 58.100 0.058 0.000 1.219 185 Y CB 1.040 39.500 38.460 -0.001 0.000 1.110 185 Y HN 0.484 nan 8.280 nan 0.000 0.614 186 V N -1.240 118.842 119.914 0.280 0.000 2.720 186 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 186 V C 1.568 177.778 176.094 0.194 0.000 1.082 186 V CA 2.317 64.788 62.300 0.285 0.000 1.101 186 V CB -0.056 31.862 31.823 0.158 0.000 0.693 186 V HN 0.817 nan 8.190 nan 0.000 0.479 187 N N 0.343 119.143 118.700 0.165 0.000 2.416 187 N HA -0.056 4.684 4.740 -0.000 0.000 0.177 187 N C 1.695 177.283 175.510 0.131 0.000 1.036 187 N CA 1.089 54.210 53.050 0.118 0.000 0.901 187 N CB 0.196 38.737 38.487 0.091 0.000 0.976 187 N HN 0.716 nan 8.380 nan 0.000 0.444 188 E N -1.006 119.304 120.200 0.183 0.000 2.431 188 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 188 E C 1.154 177.860 176.600 0.177 0.000 0.995 188 E CA -0.342 56.138 56.400 0.133 0.000 0.915 188 E CB -0.017 29.732 29.700 0.080 0.000 0.930 188 E HN 0.338 nan 8.360 nan 0.000 0.496 189 W N 2.320 123.635 121.300 0.026 0.000 2.325 189 W HA -0.152 4.508 4.660 -0.001 0.000 0.299 189 W C 1.869 178.380 176.519 -0.013 0.000 1.215 189 W CA 1.507 58.858 57.345 0.010 0.000 1.244 189 W CB -0.364 29.118 29.460 0.036 0.000 1.140 189 W HN -0.032 nan 8.180 nan 0.000 0.523 190 S N -0.407 115.414 115.700 0.202 0.000 2.368 190 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 190 S C 1.765 176.408 174.600 0.072 0.000 1.029 190 S CA 2.074 60.320 58.200 0.077 0.000 0.988 190 S CB -0.668 62.542 63.200 0.017 0.000 0.838 190 S HN 0.224 nan 8.310 nan 0.000 0.462 191 T N 2.016 116.607 114.554 0.062 0.000 2.821 191 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 191 T C 2.127 176.833 174.700 0.010 0.000 1.046 191 T CA 1.369 63.484 62.100 0.024 0.000 1.139 191 T CB -0.337 68.536 68.868 0.008 0.000 0.871 191 T HN 0.324 nan 8.240 nan 0.000 0.454 192 S N 1.113 116.821 115.700 0.013 0.000 2.368 192 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 192 S C 2.023 176.633 174.600 0.017 0.000 1.030 192 S CA 0.669 58.836 58.200 -0.055 0.000 0.999 192 S CB -0.290 62.843 63.200 -0.112 0.000 0.844 192 S HN 0.335 nan 8.310 nan 0.000 0.459 193 I N 1.892 122.528 120.570 0.110 0.000 2.226 193 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 193 I C 2.415 178.575 176.117 0.072 0.000 1.100 193 I CA 1.269 62.641 61.300 0.120 0.000 1.374 193 I CB -1.092 36.988 38.000 0.132 0.000 1.057 193 I HN 0.286 nan 8.210 nan 0.000 0.413 194 E N 0.826 121.054 120.200 0.046 0.000 2.110 194 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 194 E C 1.827 178.437 176.600 0.017 0.000 0.988 194 E CA 0.836 57.250 56.400 0.023 0.000 0.804 194 E CB -0.379 29.327 29.700 0.011 0.000 0.745 194 E HN 0.490 nan 8.360 nan 0.000 0.458 195 N N 0.512 119.228 118.700 0.028 0.000 2.166 195 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 195 N C 1.974 177.554 175.510 0.117 0.000 1.019 195 N CA 0.660 53.747 53.050 0.062 0.000 0.856 195 N CB -0.263 38.260 38.487 0.059 0.000 0.993 195 N HN 0.014 nan 8.380 nan 0.000 0.426 196 V N 1.279 121.279 119.914 0.143 0.000 2.379 196 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 196 V C 2.329 178.427 176.094 0.007 0.000 1.044 196 V CA 1.036 63.436 62.300 0.166 0.000 1.036 196 V CB -0.448 31.512 31.823 0.230 0.000 0.664 196 V HN 0.207 nan 8.190 nan 0.000 0.453 197 L N -0.498 120.737 121.223 0.020 0.000 2.083 197 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 197 L C 2.544 179.365 176.870 -0.081 0.000 1.083 197 L CA 1.647 56.484 54.840 -0.006 0.000 0.752 197 L CB -0.543 41.525 42.059 0.014 0.000 0.899 197 L HN 0.279 nan 8.230 nan 0.000 0.433 198 K N -0.431 119.906 120.400 -0.106 0.000 2.103 198 K HA -0.163 4.156 4.320 -0.000 0.000 0.204 198 K C 2.267 178.700 176.600 -0.278 0.000 1.052 198 K CA 0.993 57.192 56.287 -0.146 0.000 0.945 198 K CB -0.078 32.355 32.500 -0.111 0.000 0.722 198 K HN 0.155 nan 8.250 nan 0.000 0.443 199 R N 0.115 120.335 120.500 -0.466 0.000 2.073 199 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 199 R C -0.034 175.683 176.300 -0.972 0.000 1.120 199 R CA 1.114 56.692 56.100 -0.870 0.000 0.967 199 R CB 0.243 29.664 30.300 -1.466 0.000 0.862 199 R HN 0.068 nan 8.270 nan 0.000 0.436 200 Y N 0.294 120.339 120.300 -0.425 0.000 2.842 200 Y HA 0.378 4.928 4.550 -0.000 0.000 0.334 200 Y C 0.483 176.238 175.900 -0.243 0.000 1.019 200 Y CA -0.979 56.805 58.100 -0.527 0.000 1.258 200 Y CB 1.148 39.045 38.460 -0.938 0.000 1.106 200 Y HN -0.165 nan 8.280 nan 0.000 0.545 201 R N 1.004 121.467 120.500 -0.061 0.000 2.235 201 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 201 R C -0.144 176.189 176.300 0.054 0.000 1.059 201 R CA 0.378 56.474 56.100 -0.008 0.000 0.997 201 R CB 0.050 30.334 30.300 -0.026 0.000 0.884 201 R HN 0.453 nan 8.270 nan 0.000 0.462 202 N N 0.529 119.296 118.700 0.112 0.000 2.617 202 N HA 0.241 4.981 4.740 -0.000 0.000 0.263 202 N C -1.472 174.209 175.510 0.285 0.000 1.074 202 N CA -0.237 52.908 53.050 0.159 0.000 0.841 202 N CB 0.552 39.124 38.487 0.141 0.000 1.221 202 N HN -0.104 nan 8.380 nan 0.000 0.529 203 I N 2.417 123.133 120.570 0.244 0.000 2.378 203 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 203 I C 0.788 177.008 176.117 0.173 0.000 0.992 203 I CA -0.787 60.698 61.300 0.309 0.000 1.154 203 I CB 1.651 39.822 38.000 0.286 0.000 1.315 203 I HN 0.381 nan 8.210 nan 0.000 0.448 204 N N 4.110 122.885 118.700 0.126 0.000 2.251 204 N HA 0.127 4.866 4.740 -0.000 0.000 0.181 204 N C 0.200 175.735 175.510 0.041 0.000 1.019 204 N CA 0.578 53.663 53.050 0.059 0.000 0.862 204 N CB 0.308 38.809 38.487 0.024 0.000 0.992 204 N HN 0.714 nan 8.380 nan 0.000 0.429 205 A N -0.306 122.537 122.820 0.040 0.000 2.549 205 A HA 0.648 4.967 4.320 -0.000 0.000 0.297 205 A C -1.380 176.234 177.584 0.050 0.000 1.061 205 A CA -0.505 51.547 52.037 0.025 0.000 0.690 205 A CB 1.617 20.608 19.000 -0.016 0.000 1.287 205 A HN -0.141 nan 8.150 nan 0.000 0.402 206 V N 1.749 121.693 119.914 0.049 0.000 2.483 206 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 206 V C -0.541 175.575 176.094 0.037 0.000 1.027 206 V CA -0.566 61.773 62.300 0.065 0.000 0.855 206 V CB 1.683 33.556 31.823 0.083 0.000 0.995 206 V HN 0.709 nan 8.190 nan 0.000 0.424 207 V N 7.902 127.835 119.914 0.032 0.000 2.350 207 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 207 V C -1.937 174.170 176.094 0.022 0.000 1.028 207 V CA -1.538 60.770 62.300 0.013 0.000 0.860 207 V CB 1.504 33.324 31.823 -0.007 0.000 0.990 207 V HN 0.710 nan 8.190 nan 0.000 0.453 208 P HA 0.212 nan 4.420 nan 0.000 0.278 208 P C 1.028 178.329 177.300 0.001 0.000 1.258 208 P CA -0.192 62.911 63.100 0.004 0.000 0.811 208 P CB 1.489 33.175 31.700 -0.023 0.000 1.063 209 G N 0.467 109.265 108.800 -0.003 0.000 2.469 209 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 209 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 209 G C 0.336 175.319 174.900 0.139 0.000 1.136 209 G CA 1.189 46.315 45.100 0.044 0.000 0.759 209 G HN 0.886 nan 8.290 nan 0.000 0.562 210 H N -3.990 115.107 119.070 0.045 0.000 3.046 210 H HA 0.585 5.141 4.556 -0.000 0.000 0.363 210 H C 0.127 175.496 175.328 0.069 0.000 1.203 210 H CA -0.551 55.538 56.048 0.069 0.000 1.169 210 H CB 1.234 31.062 29.762 0.110 0.000 1.851 210 H HN 0.839 nan 8.280 nan 0.000 0.546 211 G N 1.092 110.001 108.800 0.181 0.000 2.526 211 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.250 211 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.250 211 G C -1.163 173.770 174.900 0.054 0.000 1.289 211 G CA -0.639 44.524 45.100 0.105 0.000 0.947 211 G HN 0.780 nan 8.290 nan 0.000 0.517 212 E N -0.476 119.743 120.200 0.031 0.000 2.373 212 E HA 0.421 4.770 4.350 -0.000 0.000 0.267 212 E C 0.889 177.491 176.600 0.003 0.000 1.032 212 E CA -0.442 55.967 56.400 0.015 0.000 0.889 212 E CB 1.364 31.068 29.700 0.006 0.000 0.984 212 E HN 0.602 nan 8.360 nan 0.000 0.425 213 V N 2.009 121.923 119.914 0.000 0.000 2.740 213 V HA 0.400 4.520 4.120 -0.000 0.000 0.303 213 V C 1.011 177.101 176.094 -0.006 0.000 1.054 213 V CA 0.886 63.184 62.300 -0.004 0.000 1.106 213 V CB 1.103 32.917 31.823 -0.014 0.000 0.957 213 V HN 0.838 nan 8.190 nan 0.000 0.486 214 G N 3.143 111.944 108.800 0.002 0.000 3.137 214 G HA2 0.675 4.635 3.960 -0.000 0.000 0.196 214 G HA3 0.675 4.635 3.960 -0.000 0.000 0.196 214 G C -1.257 173.654 174.900 0.018 0.000 1.135 214 G CA 0.157 45.259 45.100 0.002 0.000 0.803 214 G HN 0.716 nan 8.290 nan 0.000 0.619 215 D N -1.530 118.886 120.400 0.026 0.000 2.904 215 D HA 0.234 4.874 4.640 -0.000 0.000 0.290 215 D C 1.243 177.579 176.300 0.060 0.000 1.180 215 D CA -0.578 53.449 54.000 0.046 0.000 1.065 215 D CB 0.653 41.476 40.800 0.039 0.000 1.386 215 D HN 0.461 nan 8.370 nan 0.000 0.599 216 K N -0.328 120.115 120.400 0.071 0.000 2.242 216 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 216 K C 1.780 178.418 176.600 0.063 0.000 1.045 216 K CA 1.905 58.237 56.287 0.075 0.000 0.930 216 K CB -0.954 31.588 32.500 0.069 0.000 0.726 216 K HN 0.501 nan 8.250 nan 0.000 0.462 217 G N 1.270 110.099 108.800 0.048 0.000 2.462 217 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 217 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 217 G C 1.415 176.355 174.900 0.066 0.000 1.121 217 G CA 0.727 45.852 45.100 0.043 0.000 0.758 217 G HN 0.264 nan 8.290 nan 0.000 0.559 218 L N -0.370 120.895 121.223 0.070 0.000 2.156 218 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 218 L C 2.778 179.722 176.870 0.124 0.000 1.095 218 L CA 0.307 55.211 54.840 0.107 0.000 0.770 218 L CB -0.308 41.798 42.059 0.079 0.000 0.914 218 L HN 0.201 nan 8.230 nan 0.000 0.439 219 L N -0.553 120.727 121.223 0.096 0.000 2.093 219 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 219 L C 2.442 179.344 176.870 0.054 0.000 1.085 219 L CA 1.010 55.900 54.840 0.083 0.000 0.755 219 L CB -0.382 41.730 42.059 0.088 0.000 0.904 219 L HN 0.239 nan 8.230 nan 0.000 0.435 220 L N -1.093 120.167 121.223 0.061 0.000 2.093 220 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 220 L C 2.700 179.601 176.870 0.052 0.000 1.085 220 L CA 1.101 55.967 54.840 0.043 0.000 0.755 220 L CB -0.819 41.267 42.059 0.045 0.000 0.904 220 L HN 0.318 nan 8.230 nan 0.000 0.435 221 H N 0.384 119.439 119.070 -0.024 0.000 2.353 221 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 221 H C 2.144 177.428 175.328 -0.072 0.000 1.090 221 H CA 2.211 58.236 56.048 -0.039 0.000 1.327 221 H CB -0.184 29.561 29.762 -0.028 0.000 1.383 221 H HN 0.099 nan 8.280 nan 0.000 0.508 222 T N 1.044 115.505 114.554 -0.155 0.000 2.746 222 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 222 T C 2.312 176.818 174.700 -0.324 0.000 1.039 222 T CA 1.368 63.292 62.100 -0.294 0.000 1.142 222 T CB -0.365 68.418 68.868 -0.142 0.000 0.866 222 T HN 0.240 nan 8.240 nan 0.000 0.444 223 L N 0.804 121.916 121.223 -0.185 0.000 2.079 223 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 223 L C 2.532 179.302 176.870 -0.165 0.000 1.081 223 L CA 1.446 56.192 54.840 -0.157 0.000 0.752 223 L CB -0.503 41.513 42.059 -0.071 0.000 0.896 223 L HN 0.246 nan 8.230 nan 0.000 0.433 224 D N 0.076 120.384 120.400 -0.152 0.000 2.117 224 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 224 D C 2.285 178.474 176.300 -0.184 0.000 0.982 224 D CA 0.946 54.869 54.000 -0.128 0.000 0.828 224 D CB 0.024 40.780 40.800 -0.073 0.000 0.967 224 D HN 0.178 nan 8.370 nan 0.000 0.464 225 L N -0.062 120.983 121.223 -0.296 0.000 2.265 225 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 225 L C 1.971 178.667 176.870 -0.289 0.000 1.117 225 L CA 0.457 55.109 54.840 -0.313 0.000 0.782 225 L CB -0.177 41.621 42.059 -0.435 0.000 0.914 225 L HN 0.185 nan 8.230 nan 0.000 0.441 226 L N -0.949 120.085 121.223 -0.316 0.000 2.591 226 L HA -0.004 4.336 4.340 -0.000 0.000 0.228 226 L C 1.128 177.906 176.870 -0.152 0.000 1.133 226 L CA 0.208 54.881 54.840 -0.279 0.000 0.880 226 L CB -0.139 41.722 42.059 -0.330 0.000 1.033 226 L HN 0.121 nan 8.230 nan 0.000 0.450 227 K N 0.000 120.325 120.400 -0.126 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 227 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543