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 2d8a_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKXVAIXKTK PGYGAELVEV DVPKPGPGEV LIKVLATSIC GTDLHIYEWN DATA SEQUENCE EWAQSRIKPP QIXGHEVAGE VVEIGPGVEG IEVGDYVSVE THIVCGKCYX DATA SEQUENCE XXXXXXXXXX XTKIFGVDTD GVFAEYAVVP AQNIWKNPKS IPPEYATLQE DATA SEQUENCE PLGNAVDTVL AGPISGKSVL ITGAGPLGLL GIAVAKASGA YPVIVSEPSD DATA SEQUENCE FRRELAKKVG ADYVINPFEE DVVKEVXDIT DGNGVDVFLE FSGAPKALEQ DATA SEQUENCE GLQAVTPAGR VSLLGLYPGK VTIDFNNLII FKALTIYGIT GRHLWETWYT DATA SEQUENCE VSRLLQSGKL NLDPIITHKY KGFDKYEEAF ELXRAGKTGK VVFXL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.595 176.600 -0.009 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 3 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 7 A N 3.822 126.577 122.820 -0.108 0.000 2.574 7 A HA 0.945 5.264 4.320 -0.002 0.000 0.297 7 A C -1.172 176.199 177.584 -0.355 0.000 1.062 7 A CA -0.479 51.400 52.037 -0.263 0.000 0.686 7 A CB 1.445 20.361 19.000 -0.140 0.000 1.285 7 A HN 0.729 nan 8.150 nan 0.000 0.403 11 T N -0.143 114.320 114.554 -0.150 0.000 2.777 11 T HA -0.050 4.299 4.350 -0.002 0.000 0.266 11 T C 0.578 175.180 174.700 -0.163 0.000 1.040 11 T CA 1.273 63.293 62.100 -0.134 0.000 1.141 11 T CB -0.353 68.445 68.868 -0.117 0.000 0.868 11 T HN 0.593 nan 8.240 nan 0.000 0.444 12 K N -0.017 120.236 120.400 -0.245 0.000 2.571 12 K HA 0.616 4.934 4.320 -0.002 0.000 0.289 12 K C -3.595 172.672 176.600 -0.555 0.000 1.028 12 K CA -2.360 53.750 56.287 -0.295 0.000 0.895 12 K CB 0.501 32.873 32.500 -0.215 0.000 1.534 12 K HN -0.224 nan 8.250 nan 0.000 0.421 13 P HA 0.288 nan 4.420 nan 0.000 0.268 13 P C -0.367 176.375 177.300 -0.930 0.000 1.205 13 P CA 0.743 63.182 63.100 -1.101 0.000 0.771 13 P CB 0.817 32.289 31.700 -0.381 0.000 0.858 14 G N 1.128 109.108 108.800 -1.365 0.000 2.359 14 G HA2 0.034 3.993 3.960 -0.002 0.000 0.303 14 G HA3 0.034 3.993 3.960 -0.002 0.000 0.303 14 G C -1.874 172.817 174.900 -0.348 0.000 1.293 14 G CA -0.939 43.831 45.100 -0.549 0.000 0.964 14 G HN 0.378 nan 8.290 nan 0.000 0.531 15 Y N 1.148 121.310 120.300 -0.229 0.000 2.314 15 Y HA 0.477 5.025 4.550 -0.003 0.000 0.334 15 Y C 1.234 176.894 175.900 -0.401 0.000 1.266 15 Y CA 2.052 60.017 58.100 -0.225 0.000 1.391 15 Y CB 0.983 39.362 38.460 -0.134 0.000 1.306 15 Y HN 2.526 nan 8.280 nan 0.000 0.558 16 G N 1.291 109.216 108.800 -1.458 0.000 2.697 16 G HA2 0.270 4.228 3.960 -0.002 0.000 0.240 16 G HA3 0.270 4.228 3.960 -0.002 0.000 0.240 16 G C -1.123 173.300 174.900 -0.795 0.000 1.346 16 G CA -0.157 44.071 45.100 -1.453 0.000 0.887 16 G HN 1.638 nan 8.290 nan 0.000 0.569 17 A N -1.204 121.464 122.820 -0.253 0.000 2.581 17 A HA 0.829 5.147 4.320 -0.002 0.000 0.290 17 A C -0.677 176.922 177.584 0.025 0.000 1.119 17 A CA 0.161 52.147 52.037 -0.084 0.000 0.670 17 A CB 1.373 20.365 19.000 -0.013 0.000 1.280 17 A HN 0.977 nan 8.150 nan 0.000 0.425 18 E N -0.177 119.962 120.200 -0.101 0.000 2.199 18 E HA 0.461 4.810 4.350 -0.002 0.000 0.269 18 E C -1.582 174.874 176.600 -0.239 0.000 0.899 18 E CA -0.883 55.468 56.400 -0.082 0.000 0.772 18 E CB 2.430 32.095 29.700 -0.059 0.000 1.155 18 E HN 0.446 nan 8.360 nan 0.000 0.408 19 L N 4.843 125.949 121.223 -0.195 0.000 2.268 19 L HA 0.259 4.598 4.340 -0.002 0.000 0.289 19 L C -0.611 176.206 176.870 -0.088 0.000 1.064 19 L CA -0.188 54.518 54.840 -0.223 0.000 0.824 19 L CB 0.537 42.559 42.059 -0.063 0.000 1.202 19 L HN 0.391 nan 8.230 nan 0.000 0.433 20 V N 1.620 121.472 119.914 -0.102 0.000 3.164 20 V HA 0.703 4.821 4.120 -0.002 0.000 0.313 20 V C -0.611 175.464 176.094 -0.032 0.000 1.188 20 V CA -0.850 61.418 62.300 -0.052 0.000 1.058 20 V CB 2.061 33.850 31.823 -0.056 0.000 1.110 20 V HN 0.683 nan 8.190 nan 0.000 0.453 21 E N 0.454 120.647 120.200 -0.012 0.000 2.185 21 E HA 0.645 4.994 4.350 -0.002 0.000 0.261 21 E C -1.046 175.556 176.600 0.003 0.000 0.879 21 E CA -0.538 55.866 56.400 0.006 0.000 0.756 21 E CB 2.177 31.888 29.700 0.018 0.000 1.152 21 E HN 0.913 nan 8.360 nan 0.000 0.416 22 V N -0.568 119.351 119.914 0.010 0.000 3.155 22 V HA 0.504 4.622 4.120 -0.002 0.000 0.313 22 V C -0.252 175.853 176.094 0.017 0.000 1.162 22 V CA -1.166 61.138 62.300 0.006 0.000 1.048 22 V CB 1.913 33.734 31.823 -0.003 0.000 1.092 22 V HN 0.418 nan 8.190 nan 0.000 0.447 23 D N 1.034 121.439 120.400 0.009 0.000 2.414 23 D HA 0.262 4.901 4.640 -0.002 0.000 0.242 23 D C -0.029 176.276 176.300 0.009 0.000 1.129 23 D CA 0.156 54.159 54.000 0.004 0.000 0.885 23 D CB 1.757 42.554 40.800 -0.004 0.000 1.198 23 D HN 0.477 nan 8.370 nan 0.000 0.437 24 V N 5.056 124.963 119.914 -0.012 0.000 2.479 24 V HA 0.073 4.192 4.120 -0.002 0.000 0.281 24 V C -1.384 174.692 176.094 -0.030 0.000 1.031 24 V CA -1.035 61.245 62.300 -0.034 0.000 1.038 24 V CB 0.317 32.032 31.823 -0.180 0.000 0.981 24 V HN 0.473 nan 8.190 nan 0.000 0.478 25 P HA 0.135 nan 4.420 nan 0.000 0.270 25 P C -0.750 176.551 177.300 0.002 0.000 1.223 25 P CA -0.369 62.741 63.100 0.018 0.000 0.785 25 P CB 0.975 32.706 31.700 0.051 0.000 0.923 26 K N 2.529 122.933 120.400 0.005 0.000 2.244 26 K HA 0.377 4.696 4.320 -0.002 0.000 0.260 26 K C -2.257 174.354 176.600 0.017 0.000 0.951 26 K CA -2.242 54.045 56.287 0.000 0.000 0.826 26 K CB 1.130 33.626 32.500 -0.007 0.000 1.108 26 K HN 0.331 nan 8.250 nan 0.000 0.433 27 P HA 0.110 nan 4.420 nan 0.000 0.276 27 P C -0.262 177.050 177.300 0.021 0.000 1.243 27 P CA -0.196 62.921 63.100 0.029 0.000 0.768 27 P CB 1.328 33.046 31.700 0.030 0.000 0.856 28 G N 4.231 113.046 108.800 0.025 0.000 2.531 28 G HA2 0.451 4.409 3.960 -0.002 0.000 0.281 28 G HA3 0.451 4.409 3.960 -0.002 0.000 0.281 28 G C -2.698 172.213 174.900 0.018 0.000 1.382 28 G CA -1.758 43.353 45.100 0.019 0.000 1.045 28 G HN 0.295 nan 8.290 nan 0.000 0.533 29 P HA 0.191 nan 4.420 nan 0.000 0.264 29 P C 0.768 178.078 177.300 0.016 0.000 1.193 29 P CA 1.618 64.726 63.100 0.013 0.000 0.763 29 P CB 0.848 32.556 31.700 0.012 0.000 0.810 30 G N 1.633 110.441 108.800 0.013 0.000 2.155 30 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.257 30 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.257 30 G C -0.059 174.850 174.900 0.014 0.000 0.983 30 G CA -0.018 45.090 45.100 0.013 0.000 0.676 30 G HN 0.566 nan 8.290 nan 0.000 0.528 31 E N -1.151 119.059 120.200 0.017 0.000 2.320 31 E HA 0.724 5.073 4.350 -0.002 0.000 0.264 31 E C -0.024 176.588 176.600 0.019 0.000 0.923 31 E CA -0.592 55.821 56.400 0.023 0.000 0.796 31 E CB 2.815 32.538 29.700 0.039 0.000 1.262 31 E HN 0.774 nan 8.360 nan 0.000 0.428 32 V N -1.111 118.818 119.914 0.024 0.000 3.078 32 V HA 0.649 4.767 4.120 -0.002 0.000 0.311 32 V C -1.397 174.731 176.094 0.055 0.000 1.138 32 V CA -1.099 61.217 62.300 0.028 0.000 1.007 32 V CB 1.754 33.584 31.823 0.012 0.000 1.045 32 V HN 0.514 nan 8.190 nan 0.000 0.432 33 L N 4.002 125.265 121.223 0.068 0.000 2.313 33 L HA 0.796 5.135 4.340 -0.002 0.000 0.283 33 L C -0.420 176.537 176.870 0.145 0.000 1.013 33 L CA -0.364 54.542 54.840 0.109 0.000 0.816 33 L CB 1.270 43.381 42.059 0.086 0.000 1.236 33 L HN 0.881 nan 8.230 nan 0.000 0.419 34 I N 1.298 121.981 120.570 0.188 0.000 2.603 34 I HA 0.562 4.731 4.170 -0.002 0.000 0.300 34 I C -0.846 175.417 176.117 0.243 0.000 1.017 34 I CA -0.920 60.493 61.300 0.188 0.000 1.098 34 I CB 1.774 39.859 38.000 0.141 0.000 1.279 34 I HN 0.665 nan 8.210 nan 0.000 0.437 35 K N 5.016 125.518 120.400 0.170 0.000 2.211 35 K HA 0.478 4.796 4.320 -0.002 0.000 0.275 35 K C -1.110 175.474 176.600 -0.027 0.000 1.024 35 K CA -0.580 55.672 56.287 -0.058 0.000 0.887 35 K CB 1.583 34.056 32.500 -0.044 0.000 1.084 35 K HN 0.661 nan 8.250 nan 0.000 0.463 36 V N 6.866 126.743 119.914 -0.063 0.000 2.555 36 V HA 0.023 4.142 4.120 -0.002 0.000 0.286 36 V C 1.210 177.325 176.094 0.035 0.000 1.044 36 V CA 0.061 62.399 62.300 0.064 0.000 1.026 36 V CB 0.964 32.882 31.823 0.159 0.000 0.981 36 V HN 0.860 nan 8.190 nan 0.000 0.480 37 L N 3.607 124.886 121.223 0.093 0.000 2.362 37 L HA 0.548 4.887 4.340 -0.002 0.000 0.204 37 L C 0.836 177.751 176.870 0.076 0.000 1.060 37 L CA 0.749 55.631 54.840 0.071 0.000 0.827 37 L CB 0.203 42.333 42.059 0.119 0.000 1.027 37 L HN 0.737 nan 8.230 nan 0.000 0.474 38 A N -0.842 122.059 122.820 0.135 0.000 2.574 38 A HA 0.644 4.963 4.320 -0.002 0.000 0.297 38 A C -0.936 176.784 177.584 0.227 0.000 1.062 38 A CA -0.254 51.869 52.037 0.144 0.000 0.686 38 A CB 1.914 20.978 19.000 0.107 0.000 1.285 38 A HN -0.110 nan 8.150 nan 0.000 0.403 39 T N 0.563 115.293 114.554 0.294 0.000 2.993 39 T HA 0.683 5.032 4.350 -0.002 0.000 0.312 39 T C -0.504 174.423 174.700 0.379 0.000 1.115 39 T CA 0.295 62.645 62.100 0.417 0.000 1.027 39 T CB 1.008 70.277 68.868 0.669 0.000 1.116 39 T HN 1.679 nan 8.240 nan 0.000 0.464 40 S N 4.212 120.098 115.700 0.310 0.000 2.621 40 S HA 0.798 5.267 4.470 -0.002 0.000 0.302 40 S C -0.251 174.491 174.600 0.236 0.000 1.093 40 S CA -0.974 57.323 58.200 0.162 0.000 1.017 40 S CB 1.005 64.254 63.200 0.082 0.000 1.077 40 S HN 0.730 nan 8.310 nan 0.000 0.517 41 I N 1.013 121.628 120.570 0.074 0.000 2.428 41 I HA 0.444 4.613 4.170 -0.002 0.000 0.296 41 I C 0.122 176.277 176.117 0.063 0.000 0.985 41 I CA -0.691 60.689 61.300 0.133 0.000 1.260 41 I CB 1.265 39.177 38.000 -0.146 0.000 1.389 41 I HN 0.740 nan 8.210 nan 0.000 0.484 42 C N 3.485 122.847 119.300 0.105 0.000 2.771 42 C HA 0.631 5.090 4.460 -0.002 0.000 0.333 42 C C 1.817 176.864 174.990 0.096 0.000 1.267 42 C CA -0.117 58.959 59.018 0.097 0.000 1.721 42 C CB 1.128 28.960 27.740 0.154 0.000 2.222 42 C HN 1.011 nan 8.230 nan 0.000 0.485 43 G N 1.371 110.193 108.800 0.037 0.000 2.442 43 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.219 43 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.219 43 G C 1.324 176.116 174.900 -0.180 0.000 1.141 43 G CA 1.864 46.906 45.100 -0.096 0.000 0.763 43 G HN 0.829 nan 8.290 nan 0.000 0.554 44 T N 1.120 115.687 114.554 0.022 0.000 2.720 44 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 44 T C 1.983 176.823 174.700 0.234 0.000 1.037 44 T CA 1.448 63.602 62.100 0.089 0.000 1.144 44 T CB -0.279 68.673 68.868 0.139 0.000 0.864 44 T HN 0.266 nan 8.240 nan 0.000 0.444 45 D N 0.971 121.546 120.400 0.292 0.000 2.144 45 D HA -0.062 4.577 4.640 -0.002 0.000 0.199 45 D C 2.079 178.638 176.300 0.431 0.000 0.984 45 D CA 0.693 54.935 54.000 0.405 0.000 0.834 45 D CB -0.322 40.789 40.800 0.519 0.000 0.955 45 D HN 0.211 nan 8.370 nan 0.000 0.465 46 L N 1.072 122.489 121.223 0.324 0.000 2.083 46 L HA -0.148 4.190 4.340 -0.002 0.000 0.209 46 L C 2.057 179.072 176.870 0.242 0.000 1.083 46 L CA 1.765 56.778 54.840 0.288 0.000 0.752 46 L CB -0.616 41.519 42.059 0.127 0.000 0.899 46 L HN 0.038 nan 8.230 nan 0.000 0.433 47 H N -0.476 118.752 119.070 0.264 0.000 2.389 47 H HA 0.002 4.556 4.556 -0.002 0.000 0.299 47 H C 2.379 177.890 175.328 0.304 0.000 1.081 47 H CA 1.880 58.080 56.048 0.253 0.000 1.345 47 H CB -0.166 29.717 29.762 0.200 0.000 1.393 47 H HN 0.393 nan 8.280 nan 0.000 0.520 48 I N -0.210 120.638 120.570 0.463 0.000 2.315 48 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 48 I C 2.357 178.675 176.117 0.335 0.000 1.117 48 I CA 0.975 62.522 61.300 0.410 0.000 1.404 48 I CB -0.339 37.885 38.000 0.374 0.000 1.071 48 I HN 0.093 nan 8.210 nan 0.000 0.419 49 Y N 2.046 122.365 120.300 0.031 0.000 2.089 49 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 49 Y C 2.454 178.207 175.900 -0.245 0.000 1.139 49 Y CA 1.799 59.729 58.100 -0.283 0.000 1.123 49 Y CB -0.213 37.840 38.460 -0.679 0.000 0.980 49 Y HN 0.120 nan 8.280 nan 0.000 0.493 50 E N -1.054 119.195 120.200 0.082 0.000 2.338 50 E HA -0.251 4.097 4.350 -0.002 0.000 0.197 50 E C -0.052 176.767 176.600 0.364 0.000 1.007 50 E CA 0.669 57.192 56.400 0.205 0.000 0.849 50 E CB -0.224 29.716 29.700 0.399 0.000 0.774 50 E HN 0.554 nan 8.360 nan 0.000 0.506 51 W N 2.677 124.023 121.300 0.077 0.000 5.822 51 W HA -0.201 4.456 4.660 -0.006 0.000 0.422 51 W C -0.632 175.961 176.519 0.122 0.000 1.673 51 W CA 0.504 57.895 57.345 0.078 0.000 0.989 51 W CB -1.614 27.854 29.460 0.012 0.000 2.899 51 W HN 0.168 nan 8.180 nan 0.000 1.375 52 N N 0.455 119.182 118.700 0.045 0.000 2.418 52 N HA 0.167 4.905 4.740 -0.002 0.000 0.283 52 N C 1.125 176.543 175.510 -0.153 0.000 1.267 52 N CA 0.585 53.640 53.050 0.008 0.000 0.975 52 N CB 0.092 38.624 38.487 0.074 0.000 1.167 52 N HN 0.108 nan 8.380 nan 0.000 0.581 53 E N -0.780 119.376 120.200 -0.073 0.000 2.114 53 E HA -0.233 4.116 4.350 -0.002 0.000 0.199 53 E C 1.461 177.983 176.600 -0.130 0.000 1.008 53 E CA 1.305 57.648 56.400 -0.096 0.000 0.810 53 E CB -0.521 29.164 29.700 -0.026 0.000 0.739 53 E HN 0.771 nan 8.360 nan 0.000 0.456 54 W N 1.519 122.684 121.300 -0.226 0.000 2.354 54 W HA -0.172 4.489 4.660 0.001 0.000 0.315 54 W C 2.515 178.869 176.519 -0.275 0.000 1.206 54 W CA 2.556 59.773 57.345 -0.213 0.000 1.290 54 W CB -0.469 28.871 29.460 -0.200 0.000 1.152 54 W HN 0.057 nan 8.180 nan 0.000 0.489 55 A N 0.021 122.635 122.820 -0.343 0.000 1.930 55 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 55 A C 1.855 178.731 177.584 -1.181 0.000 1.175 55 A CA 1.768 53.351 52.037 -0.758 0.000 0.627 55 A CB -0.947 17.806 19.000 -0.413 0.000 0.815 55 A HN 0.547 nan 8.150 nan 0.000 0.443 56 Q N 0.115 119.208 119.800 -1.178 0.000 2.443 56 Q HA -0.119 4.220 4.340 -0.002 0.000 0.213 56 Q C 1.872 177.571 176.000 -0.503 0.000 0.982 56 Q CA 1.475 56.679 55.803 -0.998 0.000 0.894 56 Q CB -0.166 28.226 28.738 -0.577 0.000 0.947 56 Q HN 0.850 nan 8.270 nan 0.000 0.480 57 S N -1.546 113.845 115.700 -0.514 0.000 2.526 57 S HA 0.179 4.648 4.470 -0.002 0.000 0.220 57 S C 1.452 175.816 174.600 -0.392 0.000 1.017 57 S CA -0.443 57.542 58.200 -0.359 0.000 0.930 57 S CB 0.570 63.596 63.200 -0.291 0.000 0.856 57 S HN 0.199 nan 8.310 nan 0.000 0.497 58 R N -0.102 120.056 120.500 -0.570 0.000 2.412 58 R HA 0.413 4.752 4.340 -0.002 0.000 0.212 58 R C -0.429 175.656 176.300 -0.358 0.000 0.878 58 R CA -0.094 55.705 56.100 -0.501 0.000 1.022 58 R CB 0.395 30.240 30.300 -0.758 0.000 1.265 58 R HN 0.254 nan 8.270 nan 0.000 0.620 59 I N 2.694 123.043 120.570 -0.368 0.000 2.496 59 I HA 0.144 4.313 4.170 -0.002 0.000 0.285 59 I C -0.378 175.775 176.117 0.059 0.000 1.080 59 I CA 0.019 61.257 61.300 -0.103 0.000 1.404 59 I CB 1.256 39.288 38.000 0.054 0.000 1.403 59 I HN -0.072 nan 8.210 nan 0.000 0.539 60 K N 7.627 128.052 120.400 0.042 0.000 2.499 60 K HA 0.378 4.696 4.320 -0.002 0.000 0.215 60 K C -2.310 174.311 176.600 0.035 0.000 1.041 60 K CA -1.605 54.709 56.287 0.045 0.000 1.031 60 K CB 0.625 33.124 32.500 -0.001 0.000 1.479 60 K HN 0.345 nan 8.250 nan 0.000 0.518 61 P HA 0.161 nan 4.420 nan 0.000 0.272 61 P C -2.333 174.945 177.300 -0.036 0.000 1.230 61 P CA -0.998 62.089 63.100 -0.022 0.000 0.788 61 P CB -0.005 31.637 31.700 -0.096 0.000 0.949 62 P HA 0.217 nan 4.420 nan 0.000 0.275 62 P C -0.866 176.409 177.300 -0.042 0.000 1.228 62 P CA 0.039 63.105 63.100 -0.056 0.000 0.786 62 P CB 1.125 32.792 31.700 -0.056 0.000 0.927 63 Q N 1.813 121.585 119.800 -0.046 0.000 2.403 63 Q HA 0.354 4.693 4.340 -0.002 0.000 0.267 63 Q C -0.833 175.133 176.000 -0.056 0.000 0.991 63 Q CA -0.638 55.138 55.803 -0.045 0.000 0.906 63 Q CB 1.738 30.459 28.738 -0.030 0.000 1.422 63 Q HN 0.346 nan 8.270 nan 0.000 0.400 67 H N -1.109 117.811 119.070 -0.250 0.000 3.881 67 H HA 0.238 4.792 4.556 -0.002 0.000 0.256 67 H C -0.234 175.244 175.328 0.249 0.000 1.069 67 H CA -0.002 56.089 56.048 0.071 0.000 1.145 67 H CB 1.070 30.910 29.762 0.131 0.000 1.445 67 H HN 0.479 nan 8.280 nan 0.000 0.700 68 E N 2.418 122.575 120.200 -0.071 0.000 2.259 68 E HA 0.459 4.808 4.350 -0.002 0.000 0.281 68 E C -0.919 175.818 176.600 0.227 0.000 1.037 68 E CA -0.386 56.101 56.400 0.145 0.000 0.854 68 E CB 2.910 32.645 29.700 0.057 0.000 1.051 68 E HN 0.083 nan 8.360 nan 0.000 0.409 69 V N 1.452 121.524 119.914 0.264 0.000 3.242 69 V HA 0.742 4.861 4.120 -0.002 0.000 0.298 69 V C -1.809 174.414 176.094 0.215 0.000 1.352 69 V CA -0.576 61.878 62.300 0.256 0.000 1.052 69 V CB 2.286 34.276 31.823 0.278 0.000 1.101 69 V HN 0.714 nan 8.190 nan 0.000 0.446 70 A N 2.457 125.395 122.820 0.196 0.000 2.385 70 A HA 0.988 5.307 4.320 -0.002 0.000 0.290 70 A C -0.220 177.484 177.584 0.199 0.000 1.094 70 A CA 0.245 52.376 52.037 0.156 0.000 0.729 70 A CB 1.355 20.473 19.000 0.197 0.000 1.194 70 A HN 1.851 nan 8.150 nan 0.000 0.442 71 G N 0.322 109.226 108.800 0.174 0.000 2.788 71 G HA2 0.631 4.590 3.960 -0.002 0.000 0.293 71 G HA3 0.631 4.590 3.960 -0.002 0.000 0.293 71 G C -1.396 173.643 174.900 0.232 0.000 1.392 71 G CA -0.427 44.790 45.100 0.195 0.000 0.810 71 G HN 0.759 nan 8.290 nan 0.000 0.508 72 E N -0.204 120.103 120.200 0.178 0.000 2.224 72 E HA 0.492 4.841 4.350 -0.002 0.000 0.265 72 E C -0.803 175.873 176.600 0.126 0.000 0.878 72 E CA -0.633 55.865 56.400 0.163 0.000 0.759 72 E CB 2.261 32.039 29.700 0.130 0.000 1.164 72 E HN 0.232 nan 8.360 nan 0.000 0.414 73 V N 5.129 125.103 119.914 0.100 0.000 2.529 73 V HA -0.005 4.113 4.120 -0.002 0.000 0.292 73 V C 1.187 177.335 176.094 0.090 0.000 1.028 73 V CA 0.326 62.676 62.300 0.083 0.000 1.074 73 V CB 0.862 32.711 31.823 0.044 0.000 0.958 73 V HN 0.699 nan 8.190 nan 0.000 0.481 74 V N 1.171 121.151 119.914 0.110 0.000 3.645 74 V HA 0.478 4.597 4.120 -0.002 0.000 0.275 74 V C 0.391 176.522 176.094 0.062 0.000 1.356 74 V CA 0.351 62.714 62.300 0.104 0.000 1.051 74 V CB 0.125 32.052 31.823 0.173 0.000 0.828 74 V HN 0.854 nan 8.190 nan 0.000 0.441 75 E N 0.967 121.199 120.200 0.053 0.000 2.381 75 E HA 0.516 4.865 4.350 -0.002 0.000 0.286 75 E C -1.514 175.101 176.600 0.025 0.000 0.960 75 E CA -0.768 55.649 56.400 0.028 0.000 0.793 75 E CB 2.588 32.297 29.700 0.014 0.000 1.225 75 E HN 0.535 nan 8.360 nan 0.000 0.420 76 I N 1.053 121.632 120.570 0.014 0.000 2.404 76 I HA 0.745 4.914 4.170 -0.002 0.000 0.293 76 I C 0.556 176.677 176.117 0.007 0.000 0.992 76 I CA -0.723 60.582 61.300 0.009 0.000 1.149 76 I CB 1.550 39.551 38.000 0.001 0.000 1.315 76 I HN 0.511 nan 8.210 nan 0.000 0.446 77 G N 5.124 113.930 108.800 0.009 0.000 2.653 77 G HA2 0.442 4.401 3.960 -0.002 0.000 0.265 77 G HA3 0.442 4.401 3.960 -0.002 0.000 0.265 77 G C -2.698 172.204 174.900 0.005 0.000 1.237 77 G CA -1.263 43.842 45.100 0.008 0.000 0.946 77 G HN 0.510 nan 8.290 nan 0.000 0.522 78 P HA 0.241 nan 4.420 nan 0.000 0.268 78 P C 0.957 178.259 177.300 0.003 0.000 1.205 78 P CA 1.309 64.411 63.100 0.003 0.000 0.771 78 P CB 1.115 32.818 31.700 0.004 0.000 0.858 79 G N 1.118 109.918 108.800 0.001 0.000 2.363 79 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.238 79 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.238 79 G C 0.189 175.087 174.900 -0.003 0.000 1.062 79 G CA 0.081 45.181 45.100 0.000 0.000 0.629 79 G HN 0.554 nan 8.290 nan 0.000 0.514 80 V N 2.176 122.088 119.914 -0.004 0.000 2.644 80 V HA 0.371 4.490 4.120 -0.002 0.000 0.305 80 V C 0.357 176.442 176.094 -0.016 0.000 1.053 80 V CA 0.765 63.058 62.300 -0.011 0.000 1.186 80 V CB 1.153 32.970 31.823 -0.011 0.000 0.895 80 V HN 0.445 nan 8.190 nan 0.000 0.490 81 E N 2.634 122.820 120.200 -0.023 0.000 2.343 81 E HA 0.568 4.916 4.350 -0.002 0.000 0.270 81 E C 0.834 177.406 176.600 -0.046 0.000 0.895 81 E CA 0.032 56.415 56.400 -0.029 0.000 0.767 81 E CB 1.823 31.509 29.700 -0.023 0.000 1.248 81 E HN 0.787 nan 8.360 nan 0.000 0.440 82 G N 1.434 110.203 108.800 -0.051 0.000 2.205 82 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.261 82 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.261 82 G C 0.193 175.041 174.900 -0.087 0.000 0.980 82 G CA 0.372 45.427 45.100 -0.074 0.000 0.632 82 G HN 0.388 nan 8.290 nan 0.000 0.533 83 I N 0.901 121.430 120.570 -0.069 0.000 2.436 83 I HA 0.585 4.753 4.170 -0.002 0.000 0.289 83 I C -0.529 175.563 176.117 -0.042 0.000 1.010 83 I CA -0.908 60.351 61.300 -0.068 0.000 1.098 83 I CB 1.968 39.927 38.000 -0.068 0.000 1.266 83 I HN 0.073 nan 8.210 nan 0.000 0.434 84 E N 4.324 124.502 120.200 -0.036 0.000 2.277 84 E HA 0.469 4.817 4.350 -0.002 0.000 0.266 84 E C -0.911 175.686 176.600 -0.005 0.000 0.901 84 E CA -0.870 55.518 56.400 -0.019 0.000 0.782 84 E CB 2.076 31.764 29.700 -0.020 0.000 1.228 84 E HN 0.180 nan 8.360 nan 0.000 0.424 85 V N 2.141 122.058 119.914 0.005 0.000 2.617 85 V HA 0.271 4.390 4.120 -0.002 0.000 0.304 85 V C 1.438 177.545 176.094 0.021 0.000 1.040 85 V CA 2.001 64.313 62.300 0.019 0.000 1.149 85 V CB 0.237 32.072 31.823 0.020 0.000 0.914 85 V HN 1.005 nan 8.190 nan 0.000 0.487 86 G N 3.726 112.548 108.800 0.036 0.000 2.218 86 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.216 86 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.216 86 G C -0.069 174.860 174.900 0.047 0.000 0.994 86 G CA -0.084 45.038 45.100 0.036 0.000 0.637 86 G HN 0.653 nan 8.290 nan 0.000 0.505 87 D N 0.185 120.609 120.400 0.041 0.000 2.424 87 D HA 0.365 5.004 4.640 -0.002 0.000 0.244 87 D C 0.007 176.380 176.300 0.121 0.000 1.134 87 D CA 0.072 54.100 54.000 0.047 0.000 0.881 87 D CB 0.586 41.380 40.800 -0.010 0.000 1.191 87 D HN 0.183 nan 8.370 nan 0.000 0.445 88 Y N 3.469 123.757 120.300 -0.020 0.000 2.365 88 Y HA 0.364 4.913 4.550 -0.002 0.000 0.340 88 Y C -0.342 175.560 175.900 0.004 0.000 1.016 88 Y CA -0.836 57.268 58.100 0.007 0.000 1.196 88 Y CB 0.178 38.647 38.460 0.013 0.000 1.167 88 Y HN 0.138 nan 8.280 nan 0.000 0.509 89 V N 2.114 121.961 119.914 -0.111 0.000 3.160 89 V HA 0.878 4.997 4.120 -0.002 0.000 0.310 89 V C -0.726 175.309 176.094 -0.098 0.000 1.181 89 V CA -0.720 61.489 62.300 -0.152 0.000 1.047 89 V CB 1.872 33.650 31.823 -0.075 0.000 1.068 89 V HN 0.670 nan 8.190 nan 0.000 0.441 90 S N -0.040 115.676 115.700 0.026 0.000 2.704 90 S HA 0.912 5.380 4.470 -0.002 0.000 0.296 90 S C -1.022 173.632 174.600 0.090 0.000 1.138 90 S CA -0.559 57.733 58.200 0.153 0.000 0.875 90 S CB 2.024 65.447 63.200 0.370 0.000 1.151 90 S HN 0.972 nan 8.310 nan 0.000 0.500 91 V N 1.895 121.904 119.914 0.159 0.000 2.656 91 V HA 0.508 4.626 4.120 -0.002 0.000 0.307 91 V C -0.580 175.619 176.094 0.175 0.000 1.051 91 V CA -0.774 61.541 62.300 0.026 0.000 0.893 91 V CB 1.798 33.556 31.823 -0.108 0.000 0.999 91 V HN 0.845 nan 8.190 nan 0.000 0.426 92 E N 2.462 122.687 120.200 0.042 0.000 2.229 92 E HA 0.282 4.631 4.350 -0.002 0.000 0.283 92 E C 1.068 177.777 176.600 0.181 0.000 1.030 92 E CA 0.241 56.797 56.400 0.259 0.000 0.836 92 E CB 1.638 31.393 29.700 0.092 0.000 1.068 92 E HN 0.827 nan 8.360 nan 0.000 0.401 93 T N 1.211 115.919 114.554 0.257 0.000 2.942 93 T HA -0.048 4.301 4.350 -0.002 0.000 0.265 93 T C 0.563 175.355 174.700 0.153 0.000 1.062 93 T CA 0.665 62.908 62.100 0.239 0.000 1.139 93 T CB -0.427 68.575 68.868 0.223 0.000 0.883 93 T HN 0.543 nan 8.240 nan 0.000 0.468 94 H N 1.050 119.958 119.070 -0.270 0.000 2.878 94 H HA 0.331 4.886 4.556 -0.002 0.000 0.290 94 H C -0.375 174.877 175.328 -0.126 0.000 1.065 94 H CA -0.556 55.311 56.048 -0.301 0.000 1.477 94 H CB 0.494 29.879 29.762 -0.628 0.000 1.484 94 H HN 0.310 nan 8.280 nan 0.000 0.504 95 I N 5.856 126.429 120.570 0.004 0.000 2.287 95 I HA 0.043 4.212 4.170 -0.002 0.000 0.290 95 I C 0.593 176.710 176.117 -0.000 0.000 1.069 95 I CA -0.557 60.754 61.300 0.018 0.000 1.237 95 I CB 0.520 38.542 38.000 0.037 0.000 1.418 95 I HN 0.293 nan 8.210 nan 0.000 0.481 96 V N 3.079 122.999 119.914 0.010 0.000 3.036 96 V HA 0.251 4.370 4.120 -0.002 0.000 0.308 96 V C 0.745 176.848 176.094 0.016 0.000 1.070 96 V CA -0.421 61.885 62.300 0.010 0.000 1.056 96 V CB 1.726 33.555 31.823 0.011 0.000 1.084 96 V HN 0.941 nan 8.190 nan 0.000 0.471 97 C N 1.614 120.924 119.300 0.017 0.000 2.700 97 C HA 0.523 4.982 4.460 -0.002 0.000 0.297 97 C C 2.005 177.011 174.990 0.026 0.000 1.293 97 C CA 0.807 59.838 59.018 0.022 0.000 1.756 97 C CB -1.142 26.610 27.740 0.020 0.000 2.210 97 C HN 2.028 nan 8.230 nan 0.000 0.553 98 G N 1.153 109.969 108.800 0.026 0.000 2.148 98 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.254 98 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.254 98 G C 0.737 175.658 174.900 0.036 0.000 0.981 98 G CA 0.828 45.945 45.100 0.029 0.000 0.670 98 G HN 0.608 nan 8.290 nan 0.000 0.528 99 K N -0.848 119.575 120.400 0.038 0.000 2.425 99 K HA 0.221 4.540 4.320 -0.002 0.000 0.201 99 K C 1.634 178.270 176.600 0.060 0.000 1.128 99 K CA 0.412 56.725 56.287 0.043 0.000 1.000 99 K CB 0.391 32.911 32.500 0.033 0.000 0.961 99 K HN 0.546 nan 8.250 nan 0.000 0.555 100 C N 1.414 120.751 119.300 0.062 0.000 2.796 100 C HA 0.003 4.462 4.460 -0.002 0.000 0.394 100 C C 1.225 176.304 174.990 0.148 0.000 1.276 100 C CA -1.250 57.820 59.018 0.087 0.000 2.038 100 C CB -0.634 27.146 27.740 0.066 0.000 2.709 100 C HN 0.347 nan 8.230 nan 0.000 0.709 115 K N 1.809 122.172 120.400 -0.061 0.000 2.087 115 K HA 0.715 5.034 4.320 -0.002 0.000 0.255 115 K C -0.914 175.638 176.600 -0.080 0.000 0.988 115 K CA -0.759 55.494 56.287 -0.057 0.000 0.915 115 K CB 0.885 33.377 32.500 -0.014 0.000 1.043 115 K HN 0.279 nan 8.250 nan 0.000 0.457 116 I N 2.501 123.033 120.570 -0.063 0.000 2.378 116 I HA 0.203 4.371 4.170 -0.002 0.000 0.291 116 I C -0.408 175.748 176.117 0.064 0.000 0.992 116 I CA -1.014 60.260 61.300 -0.043 0.000 1.154 116 I CB 0.688 38.642 38.000 -0.077 0.000 1.315 116 I HN 0.670 nan 8.210 nan 0.000 0.448 117 F N 5.679 125.622 119.950 -0.012 0.000 2.578 117 F HA 0.432 4.958 4.527 -0.002 0.000 0.381 117 F C 1.335 177.169 175.800 0.056 0.000 1.069 117 F CA 1.150 59.170 58.000 0.034 0.000 1.231 117 F CB 0.490 39.533 39.000 0.071 0.000 1.086 117 F HN 0.822 nan 8.300 nan 0.000 0.564 118 G N 3.409 111.878 108.800 -0.552 0.000 2.176 118 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.253 118 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.253 118 G C 0.354 175.192 174.900 -0.103 0.000 0.979 118 G CA 0.260 45.135 45.100 -0.375 0.000 0.641 118 G HN 0.795 nan 8.290 nan 0.000 0.530 119 V N -0.479 119.401 119.914 -0.057 0.000 3.159 119 V HA 0.210 4.329 4.120 -0.002 0.000 0.234 119 V C 1.409 177.485 176.094 -0.030 0.000 1.313 119 V CA 1.394 63.709 62.300 0.025 0.000 1.271 119 V CB 0.452 32.341 31.823 0.110 0.000 1.053 119 V HN 0.226 nan 8.190 nan 0.000 0.476 120 D N 1.059 121.435 120.400 -0.040 0.000 2.431 120 D HA 0.208 4.847 4.640 -0.002 0.000 0.213 120 D C 0.728 177.004 176.300 -0.039 0.000 1.130 120 D CA 0.825 54.800 54.000 -0.043 0.000 0.834 120 D CB 1.288 42.069 40.800 -0.032 0.000 0.985 120 D HN 0.619 nan 8.370 nan 0.000 0.504 121 T N -2.730 111.780 114.554 -0.074 0.000 2.792 121 T HA 0.218 4.567 4.350 -0.002 0.000 0.303 121 T C -0.798 173.796 174.700 -0.177 0.000 1.310 121 T CA -0.877 61.172 62.100 -0.086 0.000 1.007 121 T CB 2.459 71.307 68.868 -0.032 0.000 1.335 121 T HN -0.358 nan 8.240 nan 0.000 0.504 122 D N 0.585 120.898 120.400 -0.144 0.000 2.443 122 D HA 0.419 5.058 4.640 -0.002 0.000 0.239 122 D C 0.940 177.024 176.300 -0.360 0.000 1.136 122 D CA 0.625 54.524 54.000 -0.168 0.000 0.879 122 D CB 1.064 41.819 40.800 -0.075 0.000 1.195 122 D HN 0.815 nan 8.370 nan 0.000 0.443 123 G N -0.192 108.408 108.800 -0.332 0.000 2.574 123 G HA2 0.359 4.318 3.960 -0.002 0.000 0.248 123 G HA3 0.359 4.318 3.960 -0.002 0.000 0.248 123 G C 0.770 175.545 174.900 -0.208 0.000 1.422 123 G CA -0.209 44.621 45.100 -0.450 0.000 1.051 123 G HN 0.370 nan 8.290 nan 0.000 0.560 124 V N -3.257 116.576 119.914 -0.136 0.000 3.427 124 V HA 0.401 4.520 4.120 -0.002 0.000 0.305 124 V C 0.137 176.368 176.094 0.229 0.000 1.412 124 V CA -0.313 62.055 62.300 0.114 0.000 1.086 124 V CB -0.454 31.523 31.823 0.258 0.000 0.964 124 V HN 0.270 nan 8.190 nan 0.000 0.439 125 F N 3.124 123.037 119.950 -0.061 0.000 2.659 125 F HA 0.820 5.346 4.527 -0.002 0.000 0.360 125 F C 0.811 176.172 175.800 -0.732 0.000 1.218 125 F CA -0.651 57.124 58.000 -0.374 0.000 1.317 125 F CB -0.887 37.873 39.000 -0.400 0.000 1.697 125 F HN 0.424 nan 8.300 nan 0.000 0.637 126 A N 0.369 123.125 122.820 -0.106 0.000 2.564 126 A HA 0.522 4.841 4.320 -0.002 0.000 0.291 126 A C 0.796 178.556 177.584 0.294 0.000 1.102 126 A CA -0.661 51.370 52.037 -0.010 0.000 0.660 126 A CB 0.844 19.857 19.000 0.022 0.000 1.283 126 A HN 0.289 nan 8.150 nan 0.000 0.430 127 E N -0.975 119.367 120.200 0.236 0.000 2.208 127 E HA 0.018 4.367 4.350 -0.002 0.000 0.193 127 E C -0.802 175.620 176.600 -0.295 0.000 0.988 127 E CA 1.292 57.702 56.400 0.017 0.000 0.828 127 E CB 0.006 29.706 29.700 -0.000 0.000 0.763 127 E HN 0.517 nan 8.360 nan 0.000 0.478 128 Y N -1.072 119.315 120.300 0.144 0.000 2.562 128 Y HA 0.603 5.151 4.550 -0.003 0.000 0.345 128 Y C -0.559 175.416 175.900 0.126 0.000 1.045 128 Y CA -1.184 56.991 58.100 0.124 0.000 1.028 128 Y CB 2.186 40.701 38.460 0.091 0.000 1.297 128 Y HN -0.183 nan 8.280 nan 0.000 0.463 129 A N 0.932 123.932 122.820 0.301 0.000 2.574 129 A HA 0.734 5.052 4.320 -0.002 0.000 0.297 129 A C -1.934 175.793 177.584 0.238 0.000 1.062 129 A CA -0.701 51.487 52.037 0.253 0.000 0.686 129 A CB 1.150 20.321 19.000 0.285 0.000 1.285 129 A HN 0.458 nan 8.150 nan 0.000 0.403 130 V N 1.675 121.722 119.914 0.222 0.000 2.509 130 V HA 0.538 4.656 4.120 -0.002 0.000 0.284 130 V C -0.324 175.916 176.094 0.243 0.000 1.047 130 V CA -0.109 62.302 62.300 0.185 0.000 0.952 130 V CB 1.347 33.256 31.823 0.143 0.000 0.988 130 V HN 0.699 nan 8.190 nan 0.000 0.469 131 V N 6.579 126.565 119.914 0.121 0.000 2.686 131 V HA 0.391 4.509 4.120 -0.002 0.000 0.306 131 V C -2.607 173.470 176.094 -0.029 0.000 1.065 131 V CA -2.127 60.164 62.300 -0.014 0.000 0.894 131 V CB 2.255 33.988 31.823 -0.150 0.000 1.004 131 V HN 0.693 nan 8.190 nan 0.000 0.424 132 P HA 0.136 nan 4.420 nan 0.000 0.267 132 P C 0.676 177.956 177.300 -0.034 0.000 1.205 132 P CA 0.198 63.292 63.100 -0.010 0.000 0.765 132 P CB 0.951 32.655 31.700 0.006 0.000 0.828 133 A N 4.619 127.430 122.820 -0.015 0.000 1.948 133 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 133 A C 1.917 179.487 177.584 -0.023 0.000 1.177 133 A CA 1.594 53.615 52.037 -0.028 0.000 0.636 133 A CB -1.056 17.932 19.000 -0.020 0.000 0.815 133 A HN 0.669 nan 8.150 nan 0.000 0.449 134 Q N -0.335 119.476 119.800 0.019 0.000 2.364 134 Q HA -0.127 4.211 4.340 -0.002 0.000 0.207 134 Q C 0.357 176.455 176.000 0.164 0.000 0.970 134 Q CA 1.765 57.618 55.803 0.083 0.000 0.888 134 Q CB -0.668 28.133 28.738 0.104 0.000 0.951 134 Q HN 0.687 nan 8.270 nan 0.000 0.469 135 N N 0.004 118.747 118.700 0.072 0.000 2.230 135 N HA 0.205 4.943 4.740 -0.002 0.000 0.202 135 N C -0.453 175.054 175.510 -0.004 0.000 1.119 135 N CA -0.097 53.012 53.050 0.099 0.000 0.851 135 N CB 0.577 39.041 38.487 -0.037 0.000 0.990 135 N HN 0.146 nan 8.380 nan 0.000 0.497 136 I N 0.571 121.091 120.570 -0.082 0.000 2.474 136 I HA 0.098 4.267 4.170 -0.002 0.000 0.287 136 I C -0.180 175.778 176.117 -0.264 0.000 1.048 136 I CA -0.371 60.835 61.300 -0.157 0.000 1.383 136 I CB 0.426 38.336 38.000 -0.150 0.000 1.412 136 I HN 0.234 nan 8.210 nan 0.000 0.531 137 W N 7.566 128.589 121.300 -0.462 0.000 2.619 137 W HA 0.329 4.987 4.660 -0.002 0.000 0.327 137 W C -1.012 175.322 176.519 -0.308 0.000 1.027 137 W CA -0.907 56.110 57.345 -0.548 0.000 1.233 137 W CB 1.454 30.449 29.460 -0.775 0.000 1.370 137 W HN 0.486 nan 8.180 nan 0.000 0.453 138 K N 4.818 124.683 120.400 -0.893 0.000 2.276 138 K HA 0.175 4.494 4.320 -0.002 0.000 0.283 138 K C 0.039 176.271 176.600 -0.613 0.000 1.044 138 K CA -0.267 55.657 56.287 -0.606 0.000 0.944 138 K CB 0.896 33.101 32.500 -0.490 0.000 1.012 138 K HN 0.331 nan 8.250 nan 0.000 0.472 139 N N 3.217 121.749 118.700 -0.280 0.000 2.456 139 N HA 0.339 5.078 4.740 -0.002 0.000 0.296 139 N C -2.632 172.922 175.510 0.075 0.000 1.102 139 N CA -1.794 51.191 53.050 -0.108 0.000 0.924 139 N CB 1.313 39.568 38.487 -0.387 0.000 1.186 139 N HN 0.212 nan 8.380 nan 0.000 0.492 140 P HA 0.210 nan 4.420 nan 0.000 0.276 140 P C 0.383 177.850 177.300 0.277 0.000 1.230 140 P CA -0.223 62.965 63.100 0.148 0.000 0.776 140 P CB 0.895 32.661 31.700 0.111 0.000 0.888 141 K N 1.231 121.747 120.400 0.193 0.000 2.360 141 K HA -0.118 4.201 4.320 -0.002 0.000 0.201 141 K C 1.666 178.298 176.600 0.053 0.000 1.046 141 K CA 1.472 57.812 56.287 0.090 0.000 0.940 141 K CB -0.576 31.919 32.500 -0.008 0.000 0.748 141 K HN 0.491 nan 8.250 nan 0.000 0.465 142 S N -0.330 115.430 115.700 0.099 0.000 2.489 142 S HA 0.031 4.499 4.470 -0.002 0.000 0.228 142 S C 0.741 175.422 174.600 0.134 0.000 0.995 142 S CA 0.072 58.322 58.200 0.083 0.000 0.934 142 S CB -0.331 62.911 63.200 0.070 0.000 0.771 142 S HN 0.130 nan 8.310 nan 0.000 0.522 143 I N 3.293 123.999 120.570 0.227 0.000 2.337 143 I HA 0.310 4.478 4.170 -0.002 0.000 0.291 143 I C -2.529 173.773 176.117 0.308 0.000 1.046 143 I CA -2.523 58.948 61.300 0.285 0.000 1.324 143 I CB 0.779 38.962 38.000 0.307 0.000 1.409 143 I HN -0.040 nan 8.210 nan 0.000 0.494 144 P HA 0.066 nan 4.420 nan 0.000 0.266 144 P C -2.021 175.347 177.300 0.112 0.000 1.195 144 P CA -0.903 62.231 63.100 0.056 0.000 0.768 144 P CB 0.188 31.801 31.700 -0.145 0.000 0.838 145 P HA -0.237 nan 4.420 nan 0.000 0.216 145 P C 1.364 178.709 177.300 0.075 0.000 1.153 145 P CA 1.512 64.724 63.100 0.185 0.000 0.858 145 P CB -0.260 31.513 31.700 0.121 0.000 0.789 146 E N -1.465 118.681 120.200 -0.090 0.000 2.265 146 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 146 E C 1.157 177.735 176.600 -0.038 0.000 0.996 146 E CA 1.406 57.728 56.400 -0.129 0.000 0.832 146 E CB -0.928 28.607 29.700 -0.274 0.000 0.756 146 E HN 0.331 nan 8.360 nan 0.000 0.491 147 Y N 0.856 121.196 120.300 0.067 0.000 2.441 147 Y HA 0.378 4.927 4.550 -0.002 0.000 0.288 147 Y C 2.710 178.648 175.900 0.064 0.000 1.118 147 Y CA -0.049 58.080 58.100 0.048 0.000 1.215 147 Y CB -0.811 37.674 38.460 0.043 0.000 1.118 147 Y HN 0.119 nan 8.280 nan 0.000 0.547 148 A N -0.736 122.236 122.820 0.253 0.000 1.972 148 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 148 A C 2.309 179.992 177.584 0.165 0.000 1.169 148 A CA 2.249 54.399 52.037 0.189 0.000 0.635 148 A CB -1.178 17.910 19.000 0.146 0.000 0.810 148 A HN 0.370 nan 8.150 nan 0.000 0.446 149 T N -0.684 113.968 114.554 0.163 0.000 3.072 149 T HA 0.082 4.431 4.350 -0.002 0.000 0.266 149 T C 1.201 175.983 174.700 0.136 0.000 1.127 149 T CA 0.861 63.060 62.100 0.164 0.000 1.107 149 T CB -0.483 68.482 68.868 0.163 0.000 0.910 149 T HN 0.385 nan 8.240 nan 0.000 0.513 150 L N 0.527 121.815 121.223 0.107 0.000 2.611 150 L HA 0.237 4.576 4.340 -0.002 0.000 0.229 150 L C 2.382 179.239 176.870 -0.022 0.000 1.137 150 L CA 0.058 54.931 54.840 0.055 0.000 0.901 150 L CB -0.250 41.843 42.059 0.056 0.000 1.098 150 L HN 0.254 nan 8.230 nan 0.000 0.456 151 Q N 0.345 120.120 119.800 -0.040 0.000 2.170 151 Q HA -0.243 4.095 4.340 -0.002 0.000 0.203 151 Q C 1.909 177.616 176.000 -0.488 0.000 0.976 151 Q CA 1.544 57.181 55.803 -0.277 0.000 0.858 151 Q CB 0.121 28.692 28.738 -0.278 0.000 0.907 151 Q HN 0.376 nan 8.270 nan 0.000 0.433 152 E N 0.626 120.696 120.200 -0.217 0.000 2.028 152 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 152 E C -0.903 175.623 176.600 -0.122 0.000 0.988 152 E CA 1.347 57.669 56.400 -0.130 0.000 0.799 152 E CB -0.761 29.066 29.700 0.212 0.000 0.755 152 E HN 0.175 nan 8.360 nan 0.000 0.447 153 P HA -0.105 nan 4.420 nan 0.000 0.217 153 P C 1.347 178.586 177.300 -0.102 0.000 1.150 153 P CA 1.054 64.135 63.100 -0.033 0.000 0.832 153 P CB -0.032 31.670 31.700 0.004 0.000 0.787 154 L N -1.079 120.051 121.223 -0.155 0.000 2.131 154 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 154 L C 2.498 179.225 176.870 -0.239 0.000 1.092 154 L CA 1.690 56.421 54.840 -0.183 0.000 0.759 154 L CB -1.291 40.647 42.059 -0.202 0.000 0.903 154 L HN 0.089 nan 8.230 nan 0.000 0.435 155 G N -0.470 108.117 108.800 -0.356 0.000 2.418 155 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.217 155 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.217 155 G C 1.379 176.107 174.900 -0.286 0.000 1.158 155 G CA 0.645 45.495 45.100 -0.418 0.000 0.771 155 G HN 0.333 nan 8.290 nan 0.000 0.545 156 N N 1.255 119.827 118.700 -0.214 0.000 2.142 156 N HA -0.068 4.670 4.740 -0.002 0.000 0.186 156 N C 2.525 177.997 175.510 -0.064 0.000 1.023 156 N CA 1.265 54.224 53.050 -0.150 0.000 0.852 156 N CB -0.452 37.987 38.487 -0.080 0.000 0.998 156 N HN 0.313 nan 8.380 nan 0.000 0.424 157 A N 0.846 123.659 122.820 -0.012 0.000 1.898 157 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 157 A C 2.557 180.154 177.584 0.021 0.000 1.181 157 A CA 1.101 53.195 52.037 0.095 0.000 0.620 157 A CB -0.765 18.234 19.000 -0.002 0.000 0.819 157 A HN 0.095 nan 8.150 nan 0.000 0.442 158 V N 0.686 120.552 119.914 -0.080 0.000 2.343 158 V HA -0.229 3.889 4.120 -0.002 0.000 0.247 158 V C 2.064 178.094 176.094 -0.107 0.000 1.051 158 V CA 2.358 64.600 62.300 -0.098 0.000 1.036 158 V CB -0.725 31.010 31.823 -0.146 0.000 0.654 158 V HN 0.508 nan 8.190 nan 0.000 0.451 159 D N -0.538 119.774 120.400 -0.146 0.000 2.219 159 D HA -0.107 4.531 4.640 -0.002 0.000 0.205 159 D C 2.222 178.425 176.300 -0.161 0.000 0.970 159 D CA 1.561 55.459 54.000 -0.170 0.000 0.851 159 D CB -0.187 40.486 40.800 -0.212 0.000 0.943 159 D HN 0.418 nan 8.370 nan 0.000 0.488 160 T N 0.093 114.568 114.554 -0.132 0.000 2.770 160 T HA -0.037 4.312 4.350 -0.002 0.000 0.258 160 T C 2.292 176.932 174.700 -0.099 0.000 1.039 160 T CA 0.553 62.552 62.100 -0.170 0.000 1.143 160 T CB -0.245 68.455 68.868 -0.280 0.000 0.866 160 T HN -0.051 nan 8.240 nan 0.000 0.428 161 V N 1.666 121.577 119.914 -0.004 0.000 2.307 161 V HA -0.008 4.111 4.120 -0.002 0.000 0.245 161 V C 1.976 178.058 176.094 -0.021 0.000 1.045 161 V CA 1.411 63.724 62.300 0.022 0.000 1.024 161 V CB -0.580 31.273 31.823 0.049 0.000 0.651 161 V HN 0.431 nan 8.190 nan 0.000 0.449 162 L N 0.309 121.500 121.223 -0.053 0.000 2.688 162 L HA 0.276 4.615 4.340 -0.002 0.000 0.234 162 L C 2.139 178.938 176.870 -0.119 0.000 1.192 162 L CA 0.297 55.097 54.840 -0.066 0.000 0.984 162 L CB -0.533 41.490 42.059 -0.060 0.000 1.232 162 L HN 0.268 nan 8.230 nan 0.000 0.465 163 A N 0.123 122.845 122.820 -0.162 0.000 2.070 163 A HA 0.234 4.552 4.320 -0.002 0.000 0.220 163 A C 1.247 178.640 177.584 -0.318 0.000 1.159 163 A CA 1.348 53.182 52.037 -0.337 0.000 0.656 163 A CB -0.194 18.566 19.000 -0.400 0.000 0.800 163 A HN 0.463 nan 8.150 nan 0.000 0.453 164 G N -2.258 106.484 108.800 -0.098 0.000 2.749 164 G HA2 0.521 4.479 3.960 -0.002 0.000 0.300 164 G HA3 0.521 4.479 3.960 -0.002 0.000 0.300 164 G C -3.364 171.542 174.900 0.011 0.000 1.352 164 G CA -1.110 43.990 45.100 -0.000 0.000 0.789 164 G HN -0.038 nan 8.290 nan 0.000 0.509 165 P HA 0.379 nan 4.420 nan 0.000 0.269 165 P C 0.006 177.325 177.300 0.032 0.000 1.209 165 P CA -0.009 63.108 63.100 0.027 0.000 0.776 165 P CB 1.402 33.122 31.700 0.033 0.000 0.876 166 I N 0.230 120.817 120.570 0.028 0.000 5.080 166 I HA 0.096 4.264 4.170 -0.002 0.000 0.356 166 I C 0.238 176.378 176.117 0.040 0.000 1.231 166 I CA 0.419 61.740 61.300 0.035 0.000 1.458 166 I CB 0.352 38.369 38.000 0.028 0.000 1.672 166 I HN 0.179 nan 8.210 nan 0.000 0.568 167 S N 0.868 116.588 115.700 0.034 0.000 2.516 167 S HA 0.411 4.879 4.470 -0.002 0.000 0.282 167 S C 1.263 175.891 174.600 0.048 0.000 1.286 167 S CA 0.787 59.010 58.200 0.038 0.000 1.066 167 S CB -0.116 63.101 63.200 0.027 0.000 0.884 167 S HN 0.990 nan 8.310 nan 0.000 0.491 168 G N 3.944 112.783 108.800 0.066 0.000 2.179 168 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.257 168 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.257 168 G C -0.148 174.801 174.900 0.081 0.000 1.010 168 G CA 0.207 45.355 45.100 0.079 0.000 0.736 168 G HN 0.628 nan 8.290 nan 0.000 0.513 169 K N 0.498 120.944 120.400 0.076 0.000 2.203 169 K HA 0.627 4.946 4.320 -0.002 0.000 0.251 169 K C 0.555 177.188 176.600 0.054 0.000 0.944 169 K CA -0.126 56.197 56.287 0.060 0.000 0.829 169 K CB 1.816 34.347 32.500 0.050 0.000 1.125 169 K HN 0.487 nan 8.250 nan 0.000 0.430 170 S N 0.027 115.746 115.700 0.032 0.000 2.584 170 S HA 0.565 5.034 4.470 -0.002 0.000 0.273 170 S C 0.135 174.744 174.600 0.014 0.000 1.311 170 S CA -0.705 57.493 58.200 -0.004 0.000 1.034 170 S CB 0.919 64.103 63.200 -0.026 0.000 0.939 170 S HN 0.242 nan 8.310 nan 0.000 0.513 171 V N 2.549 122.467 119.914 0.008 0.000 2.841 171 V HA 0.576 4.694 4.120 -0.002 0.000 0.310 171 V C -0.991 175.140 176.094 0.061 0.000 1.090 171 V CA -0.855 61.476 62.300 0.051 0.000 0.930 171 V CB 1.734 33.592 31.823 0.059 0.000 1.014 171 V HN 0.922 nan 8.190 nan 0.000 0.425 172 L N 5.345 126.644 121.223 0.127 0.000 2.325 172 L HA 0.709 5.048 4.340 -0.002 0.000 0.281 172 L C -0.943 176.088 176.870 0.267 0.000 1.004 172 L CA 0.128 55.057 54.840 0.149 0.000 0.823 172 L CB 1.207 43.330 42.059 0.106 0.000 1.236 172 L HN 0.584 nan 8.230 nan 0.000 0.415 173 I N 4.313 125.004 120.570 0.203 0.000 2.389 173 I HA 0.386 4.555 4.170 -0.002 0.000 0.288 173 I C -0.242 176.013 176.117 0.229 0.000 0.999 173 I CA -0.493 60.956 61.300 0.249 0.000 1.129 173 I CB 2.096 40.192 38.000 0.159 0.000 1.288 173 I HN 0.708 nan 8.210 nan 0.000 0.444 174 T N 2.013 116.752 114.554 0.309 0.000 2.758 174 T HA 0.745 5.094 4.350 -0.002 0.000 0.285 174 T C 0.060 174.875 174.700 0.192 0.000 0.981 174 T CA -0.703 61.537 62.100 0.234 0.000 0.965 174 T CB 1.398 70.456 68.868 0.316 0.000 0.927 174 T HN 1.111 nan 8.240 nan 0.000 0.448 175 G N 1.193 110.052 108.800 0.099 0.000 3.434 175 G HA2 0.422 4.380 3.960 -0.002 0.000 0.686 175 G HA3 0.422 4.380 3.960 -0.002 0.000 0.686 175 G C -0.084 174.814 174.900 -0.002 0.000 1.099 175 G CA -0.539 44.601 45.100 0.066 0.000 0.931 175 G HN 1.547 nan 8.290 nan 0.000 0.520 176 A N 1.899 124.690 122.820 -0.047 0.000 2.985 176 A HA 0.810 5.129 4.320 -0.002 0.000 0.303 176 A C 1.265 178.790 177.584 -0.098 0.000 1.048 176 A CA 1.007 52.979 52.037 -0.108 0.000 1.016 176 A CB -0.092 18.839 19.000 -0.114 0.000 1.118 176 A HN 2.120 nan 8.150 nan 0.000 0.529 177 G N 0.376 109.137 108.800 -0.066 0.000 2.535 177 G HA2 0.436 4.395 3.960 -0.002 0.000 0.282 177 G HA3 0.436 4.395 3.960 -0.002 0.000 0.282 177 G C -0.701 174.152 174.900 -0.078 0.000 1.350 177 G CA -0.754 44.323 45.100 -0.037 0.000 1.039 177 G HN 0.144 nan 8.290 nan 0.000 0.509 178 P HA -0.130 nan 4.420 nan 0.000 0.216 178 P C 2.050 179.281 177.300 -0.115 0.000 1.153 178 P CA 1.146 64.206 63.100 -0.067 0.000 0.858 178 P CB 0.142 31.827 31.700 -0.024 0.000 0.789 179 L N -0.679 120.491 121.223 -0.088 0.000 2.056 179 L HA -0.070 4.269 4.340 -0.002 0.000 0.207 179 L C 2.946 179.514 176.870 -0.503 0.000 1.078 179 L CA 1.876 56.650 54.840 -0.111 0.000 0.749 179 L CB -1.553 40.574 42.059 0.112 0.000 0.901 179 L HN 0.065 nan 8.230 nan 0.000 0.433 180 G N -0.140 108.328 108.800 -0.553 0.000 2.422 180 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 180 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 180 G C 1.627 176.141 174.900 -0.644 0.000 1.146 180 G CA 0.436 44.960 45.100 -0.959 0.000 0.769 180 G HN 0.214 nan 8.290 nan 0.000 0.547 181 L N -0.190 120.809 121.223 -0.373 0.000 2.056 181 L HA 0.023 4.362 4.340 -0.002 0.000 0.207 181 L C 2.874 179.584 176.870 -0.266 0.000 1.078 181 L CA 0.540 55.219 54.840 -0.269 0.000 0.749 181 L CB -0.374 41.569 42.059 -0.193 0.000 0.901 181 L HN 0.184 nan 8.230 nan 0.000 0.433 182 L N -0.530 120.531 121.223 -0.270 0.000 2.083 182 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 182 L C 2.674 179.395 176.870 -0.248 0.000 1.083 182 L CA 1.233 55.944 54.840 -0.215 0.000 0.752 182 L CB -1.101 40.858 42.059 -0.166 0.000 0.899 182 L HN 0.309 nan 8.230 nan 0.000 0.433 183 G N 0.469 109.009 108.800 -0.435 0.000 2.418 183 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 183 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 183 G C 1.585 176.353 174.900 -0.221 0.000 1.158 183 G CA 0.709 45.580 45.100 -0.381 0.000 0.771 183 G HN 0.285 nan 8.290 nan 0.000 0.545 184 I N 1.392 121.806 120.570 -0.259 0.000 2.226 184 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 184 I C 3.306 179.355 176.117 -0.113 0.000 1.100 184 I CA 1.003 62.213 61.300 -0.150 0.000 1.374 184 I CB -0.269 37.640 38.000 -0.152 0.000 1.057 184 I HN 0.246 nan 8.210 nan 0.000 0.413 185 A N 0.461 123.201 122.820 -0.133 0.000 1.902 185 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 185 A C 2.442 179.971 177.584 -0.092 0.000 1.181 185 A CA 1.816 53.786 52.037 -0.113 0.000 0.623 185 A CB -0.950 17.971 19.000 -0.131 0.000 0.818 185 A HN 0.244 nan 8.150 nan 0.000 0.443 186 V N -0.228 119.631 119.914 -0.092 0.000 2.307 186 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 186 V C 3.063 179.134 176.094 -0.039 0.000 1.045 186 V CA 1.873 64.132 62.300 -0.067 0.000 1.024 186 V CB -1.240 30.547 31.823 -0.061 0.000 0.651 186 V HN 0.619 nan 8.190 nan 0.000 0.449 187 A N -0.243 122.560 122.820 -0.027 0.000 1.883 187 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 187 A C 2.282 179.867 177.584 0.002 0.000 1.186 187 A CA 1.722 53.759 52.037 -0.001 0.000 0.624 187 A CB -0.423 18.585 19.000 0.013 0.000 0.822 187 A HN 0.402 nan 8.150 nan 0.000 0.444 188 K N -0.101 120.292 120.400 -0.011 0.000 2.057 188 K HA -0.003 4.316 4.320 -0.002 0.000 0.206 188 K C 2.170 178.765 176.600 -0.007 0.000 1.050 188 K CA 1.349 57.637 56.287 0.001 0.000 0.935 188 K CB -0.916 31.575 32.500 -0.015 0.000 0.715 188 K HN 0.455 nan 8.250 nan 0.000 0.439 189 A N 0.810 123.613 122.820 -0.028 0.000 2.067 189 A HA -0.064 4.255 4.320 -0.002 0.000 0.219 189 A C 1.940 179.513 177.584 -0.018 0.000 1.158 189 A CA 1.472 53.490 52.037 -0.032 0.000 0.661 189 A CB -0.239 18.730 19.000 -0.051 0.000 0.801 189 A HN 0.197 nan 8.150 nan 0.000 0.452 190 S N -1.504 114.190 115.700 -0.010 0.000 2.605 190 S HA 0.380 4.848 4.470 -0.002 0.000 0.217 190 S C 1.293 175.901 174.600 0.015 0.000 0.958 190 S CA 0.644 58.844 58.200 -0.000 0.000 0.919 190 S CB 0.096 63.295 63.200 -0.001 0.000 0.780 190 S HN 1.529 nan 8.310 nan 0.000 0.507 191 G N 1.398 110.210 108.800 0.021 0.000 2.141 191 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.242 191 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.242 191 G C 0.166 175.109 174.900 0.072 0.000 0.982 191 G CA -0.122 45.001 45.100 0.038 0.000 0.662 191 G HN 0.825 nan 8.290 nan 0.000 0.527 192 A N -0.391 122.474 122.820 0.073 0.000 2.425 192 A HA 0.707 5.026 4.320 -0.002 0.000 0.249 192 A C -0.383 177.303 177.584 0.170 0.000 1.084 192 A CA 0.620 52.714 52.037 0.094 0.000 0.781 192 A CB 0.663 19.698 19.000 0.059 0.000 1.019 192 A HN 1.735 nan 8.150 nan 0.000 0.490 193 Y N 2.860 123.178 120.300 0.031 0.000 2.393 193 Y HA 0.438 4.986 4.550 -0.002 0.000 0.320 193 Y C -2.893 173.042 175.900 0.057 0.000 1.241 193 Y CA -1.369 56.756 58.100 0.042 0.000 1.122 193 Y CB 1.919 40.396 38.460 0.028 0.000 1.322 193 Y HN 0.591 nan 8.280 nan 0.000 0.441 194 P HA 0.396 nan 4.420 nan 0.000 0.284 194 P C -1.283 175.869 177.300 -0.246 0.000 1.258 194 P CA -0.368 62.206 63.100 -0.877 0.000 0.824 194 P CB 2.488 33.763 31.700 -0.708 0.000 1.038 195 V N 4.012 123.849 119.914 -0.128 0.000 2.350 195 V HA 0.284 4.403 4.120 -0.002 0.000 0.276 195 V C 0.532 176.637 176.094 0.020 0.000 1.028 195 V CA -0.446 61.840 62.300 -0.024 0.000 0.860 195 V CB 0.591 32.411 31.823 -0.006 0.000 0.990 195 V HN 0.362 nan 8.190 nan 0.000 0.453 196 I N 5.647 126.236 120.570 0.032 0.000 2.336 196 I HA 0.495 4.663 4.170 -0.002 0.000 0.292 196 I C -0.478 175.665 176.117 0.043 0.000 0.991 196 I CA -0.679 60.653 61.300 0.054 0.000 1.227 196 I CB 1.782 39.783 38.000 0.002 0.000 1.366 196 I HN 0.236 nan 8.210 nan 0.000 0.466 197 V N 4.735 124.669 119.914 0.033 0.000 2.448 197 V HA 0.328 4.447 4.120 -0.002 0.000 0.295 197 V C -0.054 176.042 176.094 0.004 0.000 1.025 197 V CA -0.494 61.816 62.300 0.016 0.000 0.859 197 V CB 1.819 33.631 31.823 -0.020 0.000 0.988 197 V HN 0.780 nan 8.190 nan 0.000 0.431 198 S N 3.786 119.491 115.700 0.009 0.000 2.433 198 S HA 0.691 5.160 4.470 -0.002 0.000 0.310 198 S C -0.785 173.788 174.600 -0.045 0.000 1.097 198 S CA -0.398 57.789 58.200 -0.021 0.000 1.103 198 S CB 0.801 63.995 63.200 -0.009 0.000 0.992 198 S HN 0.887 nan 8.310 nan 0.000 0.469 199 E N 5.714 125.860 120.200 -0.090 0.000 2.307 199 E HA 0.416 4.764 4.350 -0.002 0.000 0.280 199 E C -2.401 174.091 176.600 -0.180 0.000 0.900 199 E CA -1.547 54.783 56.400 -0.117 0.000 0.790 199 E CB 1.698 31.348 29.700 -0.084 0.000 1.261 199 E HN 0.343 nan 8.360 nan 0.000 0.405 200 P HA -0.067 nan 4.420 nan 0.000 0.219 200 P C 0.402 177.617 177.300 -0.142 0.000 1.150 200 P CA 0.296 63.140 63.100 -0.427 0.000 0.814 200 P CB 0.317 31.404 31.700 -1.021 0.000 0.787 201 S N 0.687 116.347 115.700 -0.066 0.000 2.498 201 S HA 0.024 4.493 4.470 -0.002 0.000 0.281 201 S C 1.026 175.648 174.600 0.036 0.000 1.265 201 S CA -0.453 57.767 58.200 0.033 0.000 1.071 201 S CB -0.176 63.068 63.200 0.072 0.000 0.894 201 S HN -0.060 nan 8.310 nan 0.000 0.491 202 D N 4.415 124.861 120.400 0.076 0.000 2.097 202 D HA -0.129 4.510 4.640 -0.002 0.000 0.195 202 D C 1.399 177.754 176.300 0.092 0.000 0.989 202 D CA 1.181 55.223 54.000 0.071 0.000 0.827 202 D CB -0.372 40.481 40.800 0.088 0.000 0.966 202 D HN 0.701 nan 8.370 nan 0.000 0.456 203 F N 2.127 122.077 119.950 0.000 0.000 2.069 203 F HA -0.149 4.376 4.527 -0.002 0.000 0.298 203 F C 2.359 178.150 175.800 -0.015 0.000 1.113 203 F CA 1.535 59.533 58.000 -0.003 0.000 1.214 203 F CB -0.154 38.851 39.000 0.009 0.000 0.978 203 F HN -0.220 nan 8.300 nan 0.000 0.474 204 R N -0.325 120.064 120.500 -0.186 0.000 2.115 204 R HA -0.096 4.243 4.340 -0.002 0.000 0.226 204 R C 2.458 178.626 176.300 -0.220 0.000 1.100 204 R CA 1.152 57.077 56.100 -0.292 0.000 0.980 204 R CB -0.390 29.849 30.300 -0.101 0.000 0.875 204 R HN 0.288 nan 8.270 nan 0.000 0.445 205 R N 0.873 121.294 120.500 -0.131 0.000 2.115 205 R HA -0.169 4.169 4.340 -0.002 0.000 0.230 205 R C 1.913 178.140 176.300 -0.122 0.000 1.111 205 R CA 1.595 57.632 56.100 -0.106 0.000 0.976 205 R CB 0.057 30.317 30.300 -0.066 0.000 0.870 205 R HN 0.017 nan 8.270 nan 0.000 0.445 206 E N 0.628 120.742 120.200 -0.144 0.000 2.107 206 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 206 E C 1.876 178.360 176.600 -0.194 0.000 0.982 206 E CA 1.056 57.373 56.400 -0.137 0.000 0.809 206 E CB -0.185 29.455 29.700 -0.100 0.000 0.756 206 E HN 0.390 nan 8.360 nan 0.000 0.459 207 L N -0.069 120.966 121.223 -0.313 0.000 2.046 207 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 207 L C 2.495 179.241 176.870 -0.207 0.000 1.077 207 L CA 1.108 55.762 54.840 -0.310 0.000 0.747 207 L CB -0.669 41.129 42.059 -0.436 0.000 0.896 207 L HN 0.217 nan 8.230 nan 0.000 0.432 208 A N 0.232 122.940 122.820 -0.186 0.000 1.908 208 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 208 A C 2.304 179.818 177.584 -0.117 0.000 1.181 208 A CA 2.140 54.091 52.037 -0.144 0.000 0.627 208 A CB -0.425 18.501 19.000 -0.122 0.000 0.818 208 A HN 0.223 nan 8.150 nan 0.000 0.445 209 K N 0.292 120.627 120.400 -0.109 0.000 2.057 209 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 209 K C 1.893 178.439 176.600 -0.091 0.000 1.049 209 K CA 1.961 58.194 56.287 -0.091 0.000 0.931 209 K CB -0.256 32.196 32.500 -0.080 0.000 0.714 209 K HN 0.518 nan 8.250 nan 0.000 0.440 210 K N -0.337 120.001 120.400 -0.102 0.000 2.097 210 K HA -0.062 4.256 4.320 -0.002 0.000 0.205 210 K C 1.935 178.480 176.600 -0.092 0.000 1.050 210 K CA 1.319 57.550 56.287 -0.093 0.000 0.938 210 K CB -0.099 32.340 32.500 -0.102 0.000 0.718 210 K HN -0.048 nan 8.250 nan 0.000 0.442 211 V N -0.094 119.756 119.914 -0.106 0.000 2.407 211 V HA -0.124 3.994 4.120 -0.002 0.000 0.248 211 V C 1.563 177.605 176.094 -0.087 0.000 1.055 211 V CA 1.945 64.183 62.300 -0.103 0.000 1.049 211 V CB -0.160 31.590 31.823 -0.122 0.000 0.662 211 V HN 0.687 nan 8.190 nan 0.000 0.455 212 G N -1.542 107.209 108.800 -0.081 0.000 3.268 212 G HA2 0.171 4.130 3.960 -0.002 0.000 0.220 212 G HA3 0.171 4.130 3.960 -0.002 0.000 0.220 212 G C 0.110 174.977 174.900 -0.055 0.000 0.942 212 G CA -0.120 44.943 45.100 -0.062 0.000 0.918 212 G HN 0.745 nan 8.290 nan 0.000 0.658 213 A N 0.483 123.263 122.820 -0.067 0.000 2.511 213 A HA 0.486 4.805 4.320 -0.002 0.000 0.242 213 A C 1.163 178.701 177.584 -0.078 0.000 1.069 213 A CA 0.856 52.859 52.037 -0.057 0.000 0.763 213 A CB 0.327 19.294 19.000 -0.055 0.000 1.001 213 A HN 0.188 nan 8.150 nan 0.000 0.498 214 D N 0.025 120.374 120.400 -0.085 0.000 2.213 214 D HA 0.048 4.687 4.640 -0.002 0.000 0.205 214 D C -0.550 175.464 176.300 -0.477 0.000 0.961 214 D CA 1.736 55.601 54.000 -0.225 0.000 0.853 214 D CB 0.093 40.773 40.800 -0.199 0.000 0.967 214 D HN 0.633 nan 8.370 nan 0.000 0.496 215 Y N -0.641 119.620 120.300 -0.065 0.000 2.504 215 Y HA 0.321 4.870 4.550 -0.002 0.000 0.344 215 Y C -0.232 175.636 175.900 -0.054 0.000 1.023 215 Y CA -1.287 56.779 58.100 -0.056 0.000 1.020 215 Y CB 2.117 40.536 38.460 -0.068 0.000 1.282 215 Y HN -0.324 nan 8.280 nan 0.000 0.454 216 V N 0.847 120.826 119.914 0.108 0.000 2.823 216 V HA 0.800 4.918 4.120 -0.002 0.000 0.312 216 V C -0.913 175.202 176.094 0.035 0.000 1.072 216 V CA -0.993 61.331 62.300 0.039 0.000 0.937 216 V CB 2.234 34.054 31.823 -0.006 0.000 1.013 216 V HN 0.691 nan 8.190 nan 0.000 0.430 217 I N 2.681 123.253 120.570 0.003 0.000 2.582 217 I HA 0.459 4.628 4.170 -0.002 0.000 0.292 217 I C -0.885 175.209 176.117 -0.037 0.000 1.066 217 I CA -0.536 60.758 61.300 -0.010 0.000 1.053 217 I CB 2.271 40.261 38.000 -0.018 0.000 1.241 217 I HN 0.741 nan 8.210 nan 0.000 0.421 218 N N 8.107 126.788 118.700 -0.032 0.000 2.527 218 N HA 0.275 5.014 4.740 -0.002 0.000 0.236 218 N C -1.740 173.737 175.510 -0.054 0.000 0.999 218 N CA -2.390 50.624 53.050 -0.060 0.000 0.935 218 N CB 1.432 39.910 38.487 -0.015 0.000 1.132 218 N HN 0.304 nan 8.380 nan 0.000 0.511 219 P HA -0.086 nan 4.420 nan 0.000 0.225 219 P C 0.660 178.053 177.300 0.154 0.000 1.148 219 P CA 0.866 63.934 63.100 -0.054 0.000 0.779 219 P CB 0.061 31.678 31.700 -0.139 0.000 0.780 220 F N 0.054 120.018 119.950 0.024 0.000 2.789 220 F HA 0.197 4.722 4.527 -0.002 0.000 0.300 220 F C 2.043 177.854 175.800 0.018 0.000 1.132 220 F CA -0.088 57.926 58.000 0.023 0.000 1.404 220 F CB -0.481 38.536 39.000 0.028 0.000 1.114 220 F HN 0.019 nan 8.300 nan 0.000 0.584 221 E N -0.895 119.414 120.200 0.182 0.000 2.541 221 E HA 0.122 4.471 4.350 -0.002 0.000 0.219 221 E C 0.069 176.710 176.600 0.069 0.000 0.922 221 E CA 0.150 56.614 56.400 0.107 0.000 1.095 221 E CB 0.951 30.701 29.700 0.084 0.000 1.112 221 E HN 0.319 nan 8.360 nan 0.000 0.516 222 E N 0.328 120.565 120.200 0.062 0.000 2.392 222 E HA 0.181 4.530 4.350 -0.002 0.000 0.269 222 E C -1.261 175.358 176.600 0.032 0.000 0.924 222 E CA -0.733 55.688 56.400 0.035 0.000 0.784 222 E CB 1.636 31.346 29.700 0.017 0.000 1.292 222 E HN -0.132 nan 8.360 nan 0.000 0.447 223 D N 1.713 122.121 120.400 0.013 0.000 2.380 223 D HA 0.096 4.734 4.640 -0.002 0.000 0.230 223 D C 0.948 177.238 176.300 -0.016 0.000 1.154 223 D CA -0.093 53.909 54.000 0.004 0.000 0.859 223 D CB 1.422 42.220 40.800 -0.003 0.000 1.045 223 D HN 0.188 nan 8.370 nan 0.000 0.495 224 V N 4.046 123.949 119.914 -0.017 0.000 2.250 224 V HA -0.293 3.825 4.120 -0.002 0.000 0.250 224 V C 2.528 178.584 176.094 -0.064 0.000 1.060 224 V CA 1.440 63.715 62.300 -0.041 0.000 1.030 224 V CB -0.505 31.291 31.823 -0.044 0.000 0.643 224 V HN 0.513 nan 8.190 nan 0.000 0.445 225 V N -0.592 119.282 119.914 -0.067 0.000 2.332 225 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 225 V C 2.508 178.559 176.094 -0.071 0.000 1.055 225 V CA 2.144 64.395 62.300 -0.081 0.000 1.038 225 V CB -0.793 30.985 31.823 -0.074 0.000 0.651 225 V HN 0.452 nan 8.190 nan 0.000 0.450 226 K N 0.165 120.532 120.400 -0.054 0.000 2.032 226 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 226 K C 2.153 178.714 176.600 -0.065 0.000 1.048 226 K CA 1.324 57.581 56.287 -0.051 0.000 0.927 226 K CB -0.509 31.970 32.500 -0.035 0.000 0.712 226 K HN 0.401 nan 8.250 nan 0.000 0.441 227 E N 0.497 120.657 120.200 -0.067 0.000 2.077 227 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 227 E C 1.024 177.546 176.600 -0.130 0.000 0.989 227 E CA 0.462 56.809 56.400 -0.088 0.000 0.800 227 E CB -0.561 29.096 29.700 -0.071 0.000 0.746 227 E HN 0.006 nan 8.360 nan 0.000 0.452 231 I N 1.788 122.220 120.570 -0.231 0.000 2.315 231 I HA -0.144 4.025 4.170 -0.002 0.000 0.248 231 I C 1.966 177.953 176.117 -0.217 0.000 1.117 231 I CA 1.986 63.076 61.300 -0.350 0.000 1.404 231 I CB -0.125 37.517 38.000 -0.598 0.000 1.071 231 I HN 0.107 nan 8.210 nan 0.000 0.419 232 T N -3.703 110.757 114.554 -0.156 0.000 3.206 232 T HA 0.093 4.442 4.350 -0.002 0.000 0.253 232 T C 0.391 175.053 174.700 -0.063 0.000 1.042 232 T CA -0.354 61.688 62.100 -0.097 0.000 0.931 232 T CB -0.239 68.577 68.868 -0.086 0.000 1.029 232 T HN 0.247 nan 8.240 nan 0.000 0.564 233 D N 1.452 121.813 120.400 -0.064 0.000 2.708 233 D HA -0.191 4.448 4.640 -0.002 0.000 0.236 233 D C 1.283 177.560 176.300 -0.039 0.000 1.146 233 D CA 1.364 55.339 54.000 -0.043 0.000 0.662 233 D CB -1.649 39.136 40.800 -0.025 0.000 1.059 233 D HN 0.941 nan 8.370 nan 0.000 0.428 234 G N -0.196 108.575 108.800 -0.048 0.000 2.184 234 G HA2 -0.403 3.555 3.960 -0.002 0.000 0.264 234 G HA3 -0.403 3.555 3.960 -0.002 0.000 0.264 234 G C 1.030 175.907 174.900 -0.038 0.000 0.975 234 G CA 0.580 45.655 45.100 -0.042 0.000 0.642 234 G HN 0.442 nan 8.290 nan 0.000 0.536 235 N N 1.098 119.776 118.700 -0.037 0.000 2.395 235 N HA 0.337 5.075 4.740 -0.002 0.000 0.175 235 N C 1.490 176.979 175.510 -0.035 0.000 1.029 235 N CA 1.888 54.919 53.050 -0.030 0.000 0.897 235 N CB 0.015 38.489 38.487 -0.021 0.000 0.991 235 N HN 1.754 nan 8.380 nan 0.000 0.441 236 G N 0.267 109.038 108.800 -0.048 0.000 2.712 236 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.683 236 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.683 236 G C -0.337 174.537 174.900 -0.043 0.000 1.320 236 G CA -0.331 44.736 45.100 -0.054 0.000 0.847 236 G HN 0.310 nan 8.290 nan 0.000 0.553 237 V N -1.834 118.056 119.914 -0.039 0.000 2.785 237 V HA 0.626 4.745 4.120 -0.002 0.000 0.300 237 V C 1.090 177.192 176.094 0.012 0.000 1.062 237 V CA 0.442 62.734 62.300 -0.014 0.000 1.029 237 V CB 1.745 33.569 31.823 0.001 0.000 1.024 237 V HN 0.692 nan 8.190 nan 0.000 0.477 238 D N 1.480 121.894 120.400 0.022 0.000 2.183 238 D HA 0.044 4.683 4.640 -0.002 0.000 0.203 238 D C 0.423 176.755 176.300 0.054 0.000 0.969 238 D CA 1.302 55.322 54.000 0.033 0.000 0.842 238 D CB 0.530 41.350 40.800 0.034 0.000 0.957 238 D HN 0.453 nan 8.370 nan 0.000 0.484 239 V N 1.056 121.013 119.914 0.072 0.000 2.686 239 V HA 0.281 4.399 4.120 -0.002 0.000 0.306 239 V C -1.129 175.070 176.094 0.175 0.000 1.065 239 V CA -1.029 61.331 62.300 0.101 0.000 0.894 239 V CB 2.632 34.501 31.823 0.077 0.000 1.004 239 V HN -0.096 nan 8.190 nan 0.000 0.424 240 F N 6.329 126.279 119.950 0.000 0.000 2.449 240 F HA 0.772 5.297 4.527 -0.002 0.000 0.342 240 F C -1.157 174.640 175.800 -0.006 0.000 1.127 240 F CA -1.500 56.499 58.000 -0.001 0.000 0.975 240 F CB 1.269 40.259 39.000 -0.017 0.000 1.146 240 F HN 0.331 nan 8.300 nan 0.000 0.444 241 L N 5.913 127.002 121.223 -0.225 0.000 2.319 241 L HA 0.419 4.758 4.340 -0.002 0.000 0.281 241 L C -0.233 176.311 176.870 -0.544 0.000 1.005 241 L CA -0.762 53.825 54.840 -0.421 0.000 0.828 241 L CB 1.537 43.568 42.059 -0.047 0.000 1.227 241 L HN 0.476 nan 8.230 nan 0.000 0.415 242 E N 2.892 122.600 120.200 -0.820 0.000 2.044 242 E HA 0.207 4.555 4.350 -0.002 0.000 0.282 242 E C -0.559 175.800 176.600 -0.403 0.000 1.031 242 E CA -0.090 56.020 56.400 -0.483 0.000 0.824 242 E CB 0.749 30.195 29.700 -0.423 0.000 1.076 242 E HN 0.417 nan 8.360 nan 0.000 0.395 243 F N 1.272 121.161 119.950 -0.102 0.000 2.661 243 F HA 0.034 4.559 4.527 -0.002 0.000 0.306 243 F C 1.946 177.703 175.800 -0.072 0.000 1.094 243 F CA 0.093 58.038 58.000 -0.091 0.000 1.254 243 F CB 0.585 39.542 39.000 -0.072 0.000 1.040 243 F HN 0.373 nan 8.300 nan 0.000 0.562 244 S N -1.240 114.516 115.700 0.093 0.000 2.502 244 S HA 0.359 4.828 4.470 -0.002 0.000 0.228 244 S C 1.884 176.468 174.600 -0.025 0.000 1.061 244 S CA 0.659 58.894 58.200 0.057 0.000 0.935 244 S CB 0.209 63.464 63.200 0.092 0.000 0.809 244 S HN 0.423 nan 8.310 nan 0.000 0.510 245 G N 1.233 109.942 108.800 -0.151 0.000 2.143 245 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.249 245 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.249 245 G C 0.135 175.008 174.900 -0.045 0.000 0.981 245 G CA 0.001 44.865 45.100 -0.395 0.000 0.665 245 G HN 1.363 nan 8.290 nan 0.000 0.528 246 A N 0.265 123.190 122.820 0.175 0.000 2.260 246 A HA 0.790 5.109 4.320 -0.002 0.000 0.308 246 A C -0.397 177.423 177.584 0.393 0.000 1.254 246 A CA -0.825 51.377 52.037 0.276 0.000 0.874 246 A CB 1.058 20.176 19.000 0.196 0.000 1.153 246 A HN 0.036 nan 8.150 nan 0.000 0.527 247 P HA -0.225 nan 4.420 nan 0.000 0.216 247 P C 1.497 178.854 177.300 0.094 0.000 1.154 247 P CA 1.456 64.625 63.100 0.115 0.000 0.865 247 P CB 0.314 32.051 31.700 0.061 0.000 0.789 248 K N -0.060 120.414 120.400 0.124 0.000 2.057 248 K HA -0.069 4.249 4.320 -0.002 0.000 0.207 248 K C 1.957 178.617 176.600 0.101 0.000 1.049 248 K CA 1.639 57.986 56.287 0.099 0.000 0.931 248 K CB -1.195 31.379 32.500 0.123 0.000 0.714 248 K HN -0.038 nan 8.250 nan 0.000 0.440 249 A N 0.568 123.480 122.820 0.154 0.000 1.933 249 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 249 A C 2.080 179.791 177.584 0.213 0.000 1.175 249 A CA 1.604 53.741 52.037 0.166 0.000 0.628 249 A CB -0.722 18.407 19.000 0.214 0.000 0.814 249 A HN 0.378 nan 8.150 nan 0.000 0.444 250 L N 0.167 121.554 121.223 0.273 0.000 2.046 250 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 250 L C 2.219 179.148 176.870 0.098 0.000 1.077 250 L CA 2.753 57.772 54.840 0.297 0.000 0.747 250 L CB -0.699 41.441 42.059 0.135 0.000 0.896 250 L HN 0.598 nan 8.230 nan 0.000 0.432 251 E N -0.978 119.233 120.200 0.019 0.000 2.051 251 E HA -0.282 4.067 4.350 -0.002 0.000 0.192 251 E C 2.132 178.675 176.600 -0.095 0.000 0.991 251 E CA 1.557 57.936 56.400 -0.036 0.000 0.799 251 E CB -0.124 29.565 29.700 -0.019 0.000 0.748 251 E HN 0.703 nan 8.360 nan 0.000 0.449 252 Q N -0.540 119.198 119.800 -0.103 0.000 2.084 252 Q HA -0.107 4.231 4.340 -0.002 0.000 0.202 252 Q C 2.218 177.996 176.000 -0.371 0.000 0.978 252 Q CA 1.288 56.989 55.803 -0.170 0.000 0.844 252 Q CB -0.210 28.462 28.738 -0.110 0.000 0.898 252 Q HN 0.396 nan 8.270 nan 0.000 0.426 253 G N 0.748 109.128 108.800 -0.701 0.000 2.402 253 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 253 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 253 G C 1.369 175.689 174.900 -0.967 0.000 1.162 253 G CA 0.418 44.508 45.100 -1.683 0.000 0.777 253 G HN 0.179 nan 8.290 nan 0.000 0.539 254 L N -0.212 120.740 121.223 -0.452 0.000 2.201 254 L HA -0.083 4.255 4.340 -0.002 0.000 0.212 254 L C 3.062 179.835 176.870 -0.161 0.000 1.105 254 L CA 0.934 55.673 54.840 -0.168 0.000 0.775 254 L CB -0.275 41.731 42.059 -0.089 0.000 0.913 254 L HN 0.304 nan 8.230 nan 0.000 0.440 255 Q N -0.581 119.108 119.800 -0.185 0.000 2.187 255 Q HA -0.042 4.297 4.340 -0.002 0.000 0.199 255 Q C 2.323 178.239 176.000 -0.139 0.000 0.957 255 Q CA 1.193 56.918 55.803 -0.129 0.000 0.857 255 Q CB -0.030 28.643 28.738 -0.108 0.000 0.929 255 Q HN 0.520 nan 8.270 nan 0.000 0.453 256 A N 0.478 123.174 122.820 -0.206 0.000 2.123 256 A HA 0.057 4.375 4.320 -0.002 0.000 0.214 256 A C 1.031 178.532 177.584 -0.139 0.000 1.152 256 A CA -0.037 51.892 52.037 -0.179 0.000 0.728 256 A CB 0.082 18.948 19.000 -0.223 0.000 0.814 256 A HN 0.202 nan 8.150 nan 0.000 0.464 257 V N 0.888 120.720 119.914 -0.137 0.000 2.637 257 V HA 0.299 4.417 4.120 -0.002 0.000 0.296 257 V C 0.837 176.911 176.094 -0.035 0.000 1.046 257 V CA 0.148 62.417 62.300 -0.051 0.000 1.066 257 V CB 0.996 32.825 31.823 0.010 0.000 0.968 257 V HN 0.432 nan 8.190 nan 0.000 0.483 258 T N 7.982 122.525 114.554 -0.017 0.000 2.900 258 T HA 0.265 4.613 4.350 -0.002 0.000 0.307 258 T C -2.459 172.237 174.700 -0.007 0.000 1.065 258 T CA -0.842 61.249 62.100 -0.014 0.000 1.105 258 T CB 0.936 69.799 68.868 -0.007 0.000 0.979 258 T HN 0.686 nan 8.240 nan 0.000 0.544 259 P HA 0.267 nan 4.420 nan 0.000 0.266 259 P C -0.013 177.288 177.300 0.003 0.000 1.195 259 P CA 0.736 63.837 63.100 0.001 0.000 0.768 259 P CB 0.388 32.090 31.700 0.005 0.000 0.838 260 A N 1.781 124.601 122.820 0.001 0.000 2.899 260 A HA -0.117 4.202 4.320 -0.002 0.000 0.257 260 A C 1.038 178.620 177.584 -0.003 0.000 1.335 260 A CA 1.028 53.063 52.037 -0.002 0.000 0.924 260 A CB -2.337 16.666 19.000 0.004 0.000 1.105 260 A HN 0.712 nan 8.150 nan 0.000 0.765 261 G N -1.069 107.730 108.800 -0.001 0.000 2.563 261 G HA2 0.512 4.471 3.960 -0.002 0.000 0.283 261 G HA3 0.512 4.471 3.960 -0.002 0.000 0.283 261 G C 0.023 174.923 174.900 -0.000 0.000 1.309 261 G CA 0.062 45.168 45.100 0.010 0.000 1.022 261 G HN 1.055 nan 8.290 nan 0.000 0.501 262 R N -1.410 119.103 120.500 0.022 0.000 2.637 262 R HA 0.606 4.945 4.340 -0.002 0.000 0.291 262 R C -1.645 174.673 176.300 0.030 0.000 0.963 262 R CA -0.512 55.592 56.100 0.007 0.000 0.901 262 R CB 2.033 32.373 30.300 0.067 0.000 1.160 262 R HN 0.304 nan 8.270 nan 0.000 0.457 263 V N 2.311 122.210 119.914 -0.026 0.000 2.656 263 V HA 0.448 4.567 4.120 -0.002 0.000 0.307 263 V C -0.739 175.302 176.094 -0.088 0.000 1.051 263 V CA -0.727 61.542 62.300 -0.051 0.000 0.893 263 V CB 2.245 34.056 31.823 -0.020 0.000 0.999 263 V HN 0.840 nan 8.190 nan 0.000 0.426 264 S N 4.997 120.580 115.700 -0.195 0.000 2.552 264 S HA 0.676 5.144 4.470 -0.002 0.000 0.314 264 S C -0.698 173.690 174.600 -0.352 0.000 1.099 264 S CA -0.489 57.606 58.200 -0.175 0.000 1.070 264 S CB 1.018 64.115 63.200 -0.172 0.000 0.998 264 S HN 0.528 nan 8.310 nan 0.000 0.474 265 L N 4.283 125.357 121.223 -0.248 0.000 2.276 265 L HA 0.466 4.805 4.340 -0.002 0.000 0.286 265 L C 0.339 177.055 176.870 -0.256 0.000 1.024 265 L CA -0.411 54.274 54.840 -0.257 0.000 0.826 265 L CB 1.172 43.170 42.059 -0.100 0.000 1.211 265 L HN 0.561 nan 8.230 nan 0.000 0.422 266 L N 2.459 123.457 121.223 -0.375 0.000 2.526 266 L HA 0.474 4.812 4.340 -0.002 0.000 0.210 266 L C 1.406 178.117 176.870 -0.265 0.000 1.048 266 L CA 0.619 55.263 54.840 -0.326 0.000 0.852 266 L CB 0.164 41.947 42.059 -0.459 0.000 1.128 266 L HN 0.544 nan 8.230 nan 0.000 0.482 267 G N 1.214 109.830 108.800 -0.308 0.000 2.414 267 G HA2 0.308 4.267 3.960 -0.002 0.000 0.236 267 G HA3 0.308 4.267 3.960 -0.002 0.000 0.236 267 G C -0.714 173.884 174.900 -0.503 0.000 1.293 267 G CA -0.205 44.701 45.100 -0.323 0.000 0.869 267 G HN 0.197 nan 8.290 nan 0.000 0.556 268 L N 1.608 122.583 121.223 -0.413 0.000 2.307 268 L HA 0.351 4.690 4.340 -0.002 0.000 0.284 268 L C -0.480 176.137 176.870 -0.422 0.000 1.023 268 L CA -0.923 53.691 54.840 -0.376 0.000 0.810 268 L CB 1.256 43.217 42.059 -0.163 0.000 1.231 268 L HN 0.486 nan 8.230 nan 0.000 0.423 269 Y N 2.750 123.059 120.300 0.016 0.000 2.326 269 Y HA 0.239 4.788 4.550 -0.002 0.000 0.324 269 Y C -1.086 174.829 175.900 0.027 0.000 1.291 269 Y CA -1.682 56.435 58.100 0.029 0.000 1.348 269 Y CB -0.167 38.313 38.460 0.034 0.000 1.294 269 Y HN 0.475 nan 8.280 nan 0.000 0.525 270 P HA -0.018 nan 4.420 nan 0.000 0.216 270 P C 0.294 177.656 177.300 0.103 0.000 1.150 270 P CA 1.662 64.831 63.100 0.115 0.000 0.837 270 P CB 0.295 32.062 31.700 0.111 0.000 0.786 271 G N -2.326 106.550 108.800 0.127 0.000 2.772 271 G HA2 0.301 4.260 3.960 -0.002 0.000 0.284 271 G HA3 0.301 4.260 3.960 -0.002 0.000 0.284 271 G C -1.258 173.697 174.900 0.092 0.000 1.217 271 G CA -0.683 44.472 45.100 0.092 0.000 0.831 271 G HN -0.147 nan 8.290 nan 0.000 0.523 272 K N -0.547 119.883 120.400 0.051 0.000 2.230 272 K HA 0.465 4.784 4.320 -0.002 0.000 0.253 272 K C -0.025 176.569 176.600 -0.011 0.000 1.008 272 K CA -0.097 56.205 56.287 0.025 0.000 0.910 272 K CB 1.398 33.907 32.500 0.015 0.000 0.994 272 K HN 0.612 nan 8.250 nan 0.000 0.495 273 V N -1.947 117.934 119.914 -0.055 0.000 2.823 273 V HA 0.453 4.572 4.120 -0.002 0.000 0.312 273 V C -0.539 175.535 176.094 -0.033 0.000 1.072 273 V CA -0.816 61.425 62.300 -0.098 0.000 0.937 273 V CB 1.983 33.635 31.823 -0.285 0.000 1.013 273 V HN 0.660 nan 8.190 nan 0.000 0.430 274 T N 6.232 120.775 114.554 -0.019 0.000 2.756 274 T HA 0.710 5.058 4.350 -0.002 0.000 0.290 274 T C -0.447 174.275 174.700 0.036 0.000 0.985 274 T CA -0.143 61.967 62.100 0.016 0.000 0.955 274 T CB 0.464 69.337 68.868 0.009 0.000 0.930 274 T HN 0.576 nan 8.240 nan 0.000 0.451 275 I N 2.433 123.070 120.570 0.111 0.000 2.730 275 I HA 0.297 4.466 4.170 -0.002 0.000 0.298 275 I C -0.152 176.088 176.117 0.204 0.000 1.089 275 I CA -0.967 60.406 61.300 0.122 0.000 1.041 275 I CB 2.232 40.283 38.000 0.085 0.000 1.235 275 I HN 0.540 nan 8.210 nan 0.000 0.423 276 D N 4.427 124.888 120.400 0.102 0.000 2.508 276 D HA 0.117 4.756 4.640 -0.002 0.000 0.224 276 D C 0.897 177.267 176.300 0.116 0.000 1.171 276 D CA -0.049 54.016 54.000 0.109 0.000 1.006 276 D CB 0.044 40.877 40.800 0.054 0.000 1.073 276 D HN 0.221 nan 8.370 nan 0.000 0.513 277 F N 1.937 121.859 119.950 -0.046 0.000 2.126 277 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 277 F C 2.075 177.813 175.800 -0.104 0.000 1.096 277 F CA 0.865 58.824 58.000 -0.068 0.000 1.255 277 F CB -0.402 38.552 39.000 -0.077 0.000 0.997 277 F HN 0.318 nan 8.300 nan 0.000 0.479 278 N N 0.433 119.176 118.700 0.071 0.000 2.018 278 N HA -0.209 4.529 4.740 -0.002 0.000 0.196 278 N C 1.521 176.980 175.510 -0.087 0.000 1.043 278 N CA 1.783 54.754 53.050 -0.133 0.000 0.856 278 N CB -0.763 37.688 38.487 -0.060 0.000 1.042 278 N HN 0.310 nan 8.380 nan 0.000 0.423 279 N N 0.214 118.991 118.700 0.128 0.000 2.368 279 N HA 0.082 4.821 4.740 -0.002 0.000 0.176 279 N C 1.750 177.331 175.510 0.119 0.000 1.021 279 N CA 0.377 53.575 53.050 0.245 0.000 0.888 279 N CB 0.126 38.723 38.487 0.184 0.000 0.995 279 N HN 0.263 nan 8.380 nan 0.000 0.437 280 L N -0.017 121.220 121.223 0.023 0.000 2.307 280 L HA 0.207 4.545 4.340 -0.002 0.000 0.211 280 L C 1.777 178.600 176.870 -0.078 0.000 1.099 280 L CA 0.576 55.395 54.840 -0.035 0.000 0.816 280 L CB 0.088 42.103 42.059 -0.075 0.000 0.952 280 L HN 0.019 nan 8.230 nan 0.000 0.455 281 I N -1.074 119.422 120.570 -0.123 0.000 3.366 281 I HA -0.033 4.136 4.170 -0.002 0.000 0.267 281 I C 2.130 178.192 176.117 -0.092 0.000 1.149 281 I CA 0.327 61.532 61.300 -0.158 0.000 1.436 281 I CB 0.339 38.135 38.000 -0.340 0.000 1.379 281 I HN -0.011 nan 8.210 nan 0.000 0.460 282 I N 0.678 121.187 120.570 -0.101 0.000 2.162 282 I HA -0.246 3.922 4.170 -0.002 0.000 0.238 282 I C 2.251 178.323 176.117 -0.075 0.000 1.076 282 I CA 1.671 62.889 61.300 -0.138 0.000 1.353 282 I CB -0.291 37.542 38.000 -0.277 0.000 1.063 282 I HN 0.067 nan 8.210 nan 0.000 0.408 283 F N 1.351 121.300 119.950 -0.002 0.000 2.365 283 F HA -0.108 4.418 4.527 -0.002 0.000 0.300 283 F C 2.079 177.869 175.800 -0.017 0.000 1.090 283 F CA 1.147 59.142 58.000 -0.007 0.000 1.408 283 F CB -0.658 38.340 39.000 -0.005 0.000 1.060 283 F HN -0.007 nan 8.300 nan 0.000 0.534 284 K N -0.021 120.462 120.400 0.139 0.000 2.404 284 K HA 0.394 4.713 4.320 -0.002 0.000 0.194 284 K C 0.973 177.590 176.600 0.029 0.000 1.023 284 K CA 0.517 56.842 56.287 0.064 0.000 1.094 284 K CB 0.004 32.519 32.500 0.026 0.000 0.841 284 K HN 0.028 nan 8.250 nan 0.000 0.523 285 A N 1.696 124.533 122.820 0.028 0.000 2.596 285 A HA -0.199 4.120 4.320 -0.002 0.000 0.300 285 A C 0.143 177.712 177.584 -0.025 0.000 1.495 285 A CA 0.517 52.555 52.037 0.002 0.000 0.769 285 A CB -2.259 16.751 19.000 0.017 0.000 1.047 285 A HN 0.305 nan 8.150 nan 0.000 0.436 286 L N -0.675 120.520 121.223 -0.047 0.000 2.466 286 L HA 0.415 4.754 4.340 -0.002 0.000 0.257 286 L C 0.921 177.724 176.870 -0.112 0.000 1.189 286 L CA -0.068 54.731 54.840 -0.069 0.000 0.813 286 L CB 0.834 42.847 42.059 -0.076 0.000 1.118 286 L HN 0.390 nan 8.230 nan 0.000 0.471 287 T N 2.733 117.195 114.554 -0.154 0.000 2.772 287 T HA 0.567 4.916 4.350 -0.002 0.000 0.288 287 T C -0.224 174.245 174.700 -0.385 0.000 0.994 287 T CA -0.238 61.691 62.100 -0.284 0.000 0.951 287 T CB 0.590 69.275 68.868 -0.305 0.000 0.933 287 T HN 0.246 nan 8.240 nan 0.000 0.447 288 I N 3.769 124.099 120.570 -0.401 0.000 2.406 288 I HA 0.399 4.568 4.170 -0.002 0.000 0.290 288 I C -1.116 174.778 176.117 -0.371 0.000 0.999 288 I CA -1.006 60.100 61.300 -0.323 0.000 1.124 288 I CB 1.418 39.311 38.000 -0.178 0.000 1.289 288 I HN 0.539 nan 8.210 nan 0.000 0.441 289 Y N 3.733 123.988 120.300 -0.075 0.000 2.328 289 Y HA 0.526 5.075 4.550 -0.002 0.000 0.337 289 Y C 0.811 176.653 175.900 -0.096 0.000 0.966 289 Y CA -0.985 57.068 58.100 -0.079 0.000 1.136 289 Y CB 1.873 40.279 38.460 -0.090 0.000 1.170 289 Y HN 0.558 nan 8.280 nan 0.000 0.470 290 G N 4.330 113.180 108.800 0.083 0.000 2.370 290 G HA2 0.513 4.472 3.960 -0.002 0.000 0.272 290 G HA3 0.513 4.472 3.960 -0.002 0.000 0.272 290 G C -0.672 174.219 174.900 -0.014 0.000 1.208 290 G CA -0.400 44.709 45.100 0.015 0.000 0.856 290 G HN 0.432 nan 8.290 nan 0.000 0.500 291 I N 1.375 121.902 120.570 -0.072 0.000 2.404 291 I HA 0.535 4.703 4.170 -0.002 0.000 0.293 291 I C 0.265 176.316 176.117 -0.110 0.000 0.992 291 I CA -0.411 60.821 61.300 -0.114 0.000 1.149 291 I CB 1.409 39.303 38.000 -0.177 0.000 1.315 291 I HN 0.410 nan 8.210 nan 0.000 0.446 292 T N 3.120 117.606 114.554 -0.113 0.000 2.868 292 T HA 0.615 4.964 4.350 -0.002 0.000 0.306 292 T C -0.072 174.503 174.700 -0.210 0.000 1.224 292 T CA -0.471 61.565 62.100 -0.106 0.000 1.012 292 T CB 1.841 70.694 68.868 -0.025 0.000 1.221 292 T HN 0.871 nan 8.240 nan 0.000 0.499 293 G N 1.836 110.451 108.800 -0.307 0.000 2.265 293 G HA2 0.170 4.128 3.960 -0.002 0.000 0.240 293 G HA3 0.170 4.128 3.960 -0.002 0.000 0.240 293 G C 0.754 175.092 174.900 -0.937 0.000 1.270 293 G CA 0.091 44.711 45.100 -0.800 0.000 0.901 293 G HN 0.865 nan 8.290 nan 0.000 0.507 294 R N 1.301 121.389 120.500 -0.687 0.000 2.062 294 R HA -0.126 4.213 4.340 -0.002 0.000 0.231 294 R C 1.205 177.298 176.300 -0.344 0.000 1.136 294 R CA 1.545 57.398 56.100 -0.411 0.000 0.948 294 R CB -0.164 29.970 30.300 -0.277 0.000 0.845 294 R HN 0.773 nan 8.270 nan 0.000 0.430 295 H N -2.147 116.821 119.070 -0.169 0.000 3.047 295 H HA -0.206 4.348 4.556 -0.002 0.000 0.263 295 H C -0.530 174.628 175.328 -0.282 0.000 1.168 295 H CA 1.206 57.172 56.048 -0.135 0.000 1.152 295 H CB -2.141 27.503 29.762 -0.197 0.000 1.278 295 H HN 0.321 nan 8.280 nan 0.000 0.339 296 L N -0.976 120.138 121.223 -0.181 0.000 2.322 296 L HA 0.291 4.630 4.340 -0.002 0.000 0.269 296 L C 1.199 177.975 176.870 -0.155 0.000 1.012 296 L CA -0.710 53.893 54.840 -0.394 0.000 0.815 296 L CB 0.832 42.737 42.059 -0.256 0.000 1.295 296 L HN 0.144 nan 8.230 nan 0.000 0.438 297 W N 0.304 121.702 121.300 0.164 0.000 2.321 297 W HA -0.200 4.459 4.660 -0.002 0.000 0.285 297 W C 2.059 178.697 176.519 0.198 0.000 1.213 297 W CA 0.474 57.941 57.345 0.202 0.000 1.205 297 W CB 0.034 29.647 29.460 0.255 0.000 1.134 297 W HN 0.668 nan 8.180 nan 0.000 0.549 298 E N 0.195 120.563 120.200 0.280 0.000 2.077 298 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 298 E C 1.924 178.625 176.600 0.168 0.000 0.989 298 E CA 1.730 58.253 56.400 0.206 0.000 0.800 298 E CB -0.359 29.394 29.700 0.088 0.000 0.746 298 E HN 0.166 nan 8.360 nan 0.000 0.452 299 T N -0.363 114.231 114.554 0.067 0.000 2.777 299 T HA -0.156 4.192 4.350 -0.002 0.000 0.266 299 T C 1.375 175.991 174.700 -0.139 0.000 1.040 299 T CA 1.276 63.333 62.100 -0.072 0.000 1.141 299 T CB -0.398 68.357 68.868 -0.189 0.000 0.868 299 T HN 0.311 nan 8.240 nan 0.000 0.444 300 W N 0.313 121.476 121.300 -0.229 0.000 2.388 300 W HA 0.013 4.672 4.660 -0.003 0.000 0.294 300 W C 2.116 178.361 176.519 -0.457 0.000 1.212 300 W CA 0.244 57.227 57.345 -0.604 0.000 1.271 300 W CB -0.627 28.111 29.460 -1.204 0.000 1.126 300 W HN 0.299 nan 8.180 nan 0.000 0.535 301 Y N 0.920 121.250 120.300 0.050 0.000 2.181 301 Y HA -0.263 4.285 4.550 -0.002 0.000 0.288 301 Y C 2.430 178.411 175.900 0.135 0.000 1.146 301 Y CA 2.490 60.752 58.100 0.270 0.000 1.164 301 Y CB -0.679 37.962 38.460 0.301 0.000 0.982 301 Y HN -0.225 nan 8.280 nan 0.000 0.515 302 T N -0.386 114.247 114.554 0.132 0.000 2.708 302 T HA -0.179 4.170 4.350 -0.002 0.000 0.266 302 T C 2.056 176.698 174.700 -0.097 0.000 1.037 302 T CA 1.691 63.798 62.100 0.012 0.000 1.146 302 T CB -0.792 68.088 68.868 0.021 0.000 0.865 302 T HN 0.193 nan 8.240 nan 0.000 0.435 303 V N 1.245 121.071 119.914 -0.147 0.000 2.287 303 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 303 V C 2.739 178.766 176.094 -0.112 0.000 1.053 303 V CA 2.015 64.201 62.300 -0.189 0.000 1.027 303 V CB -0.843 30.765 31.823 -0.359 0.000 0.646 303 V HN 0.477 nan 8.190 nan 0.000 0.447 304 S N -0.711 114.962 115.700 -0.044 0.000 2.359 304 S HA -0.211 4.258 4.470 -0.002 0.000 0.224 304 S C 2.216 176.801 174.600 -0.026 0.000 1.035 304 S CA 1.358 59.604 58.200 0.077 0.000 1.018 304 S CB -0.227 63.166 63.200 0.321 0.000 0.876 304 S HN 0.431 nan 8.310 nan 0.000 0.448 305 R N 0.873 121.282 120.500 -0.151 0.000 2.081 305 R HA 0.062 4.400 4.340 -0.002 0.000 0.235 305 R C 2.323 178.571 176.300 -0.087 0.000 1.131 305 R CA 0.982 56.987 56.100 -0.158 0.000 0.960 305 R CB -1.320 28.826 30.300 -0.256 0.000 0.856 305 R HN 0.459 nan 8.270 nan 0.000 0.436 306 L N 0.420 121.591 121.223 -0.086 0.000 2.083 306 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 306 L C 2.456 179.283 176.870 -0.073 0.000 1.083 306 L CA 0.951 55.746 54.840 -0.075 0.000 0.752 306 L CB -0.395 41.613 42.059 -0.084 0.000 0.899 306 L HN 0.124 nan 8.230 nan 0.000 0.433 307 L N -0.876 120.311 121.223 -0.061 0.000 2.056 307 L HA -0.222 4.117 4.340 -0.002 0.000 0.207 307 L C 2.649 179.506 176.870 -0.020 0.000 1.078 307 L CA 1.276 56.087 54.840 -0.047 0.000 0.749 307 L CB -0.377 41.686 42.059 0.006 0.000 0.901 307 L HN 0.322 nan 8.230 nan 0.000 0.433 308 Q N -0.588 119.211 119.800 -0.001 0.000 2.226 308 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 308 Q C 2.330 178.326 176.000 -0.007 0.000 0.975 308 Q CA 1.648 57.458 55.803 0.012 0.000 0.866 308 Q CB -0.071 28.673 28.738 0.011 0.000 0.915 308 Q HN 0.595 nan 8.270 nan 0.000 0.440 309 S N -0.962 114.722 115.700 -0.027 0.000 2.453 309 S HA -0.003 4.465 4.470 -0.002 0.000 0.231 309 S C 1.637 176.216 174.600 -0.035 0.000 1.005 309 S CA 0.734 58.916 58.200 -0.029 0.000 0.949 309 S CB -0.082 63.096 63.200 -0.036 0.000 0.774 309 S HN 0.532 nan 8.310 nan 0.000 0.510 310 G N 1.419 110.189 108.800 -0.050 0.000 2.162 310 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.260 310 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.260 310 G C 0.843 175.697 174.900 -0.077 0.000 0.976 310 G CA 0.553 45.615 45.100 -0.063 0.000 0.655 310 G HN 0.486 nan 8.290 nan 0.000 0.533 311 K N -0.331 120.024 120.400 -0.075 0.000 2.400 311 K HA 0.260 4.579 4.320 -0.002 0.000 0.194 311 K C 1.292 177.836 176.600 -0.094 0.000 1.033 311 K CA 0.151 56.395 56.287 -0.072 0.000 1.021 311 K CB 0.185 32.652 32.500 -0.054 0.000 0.808 311 K HN 0.496 nan 8.250 nan 0.000 0.505 312 L N 2.581 123.727 121.223 -0.127 0.000 2.278 312 L HA 0.139 4.477 4.340 -0.002 0.000 0.287 312 L C 0.438 177.197 176.870 -0.185 0.000 1.072 312 L CA -0.556 54.193 54.840 -0.153 0.000 0.819 312 L CB 0.242 42.194 42.059 -0.178 0.000 1.176 312 L HN -0.079 nan 8.230 nan 0.000 0.435 313 N N 4.194 122.807 118.700 -0.146 0.000 2.895 313 N HA 0.142 4.880 4.740 -0.002 0.000 0.277 313 N C 0.630 176.051 175.510 -0.148 0.000 1.185 313 N CA 0.037 53.004 53.050 -0.137 0.000 1.106 313 N CB 0.333 38.760 38.487 -0.100 0.000 1.422 313 N HN 0.580 nan 8.380 nan 0.000 0.521 314 L N 0.172 121.270 121.223 -0.208 0.000 2.375 314 L HA 0.084 4.423 4.340 -0.002 0.000 0.215 314 L C 1.319 178.170 176.870 -0.033 0.000 1.108 314 L CA 0.103 54.846 54.840 -0.161 0.000 0.830 314 L CB -0.066 41.823 42.059 -0.283 0.000 0.959 314 L HN 0.263 nan 8.230 nan 0.000 0.457 315 D N 1.110 121.508 120.400 -0.004 0.000 2.116 315 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 315 D C -0.391 175.907 176.300 -0.002 0.000 0.998 315 D CA 1.575 55.613 54.000 0.063 0.000 0.836 315 D CB -1.211 39.618 40.800 0.050 0.000 0.951 315 D HN 0.268 nan 8.370 nan 0.000 0.449 316 P HA 0.004 nan 4.420 nan 0.000 0.223 316 P C 1.575 178.824 177.300 -0.085 0.000 1.151 316 P CA 0.625 63.681 63.100 -0.073 0.000 0.787 316 P CB 0.038 31.682 31.700 -0.093 0.000 0.788 317 I N -1.221 119.308 120.570 -0.069 0.000 2.439 317 I HA -0.093 4.076 4.170 -0.002 0.000 0.251 317 I C 1.097 177.193 176.117 -0.035 0.000 1.139 317 I CA 0.700 61.959 61.300 -0.068 0.000 1.438 317 I CB -0.321 37.639 38.000 -0.067 0.000 1.085 317 I HN -0.167 nan 8.210 nan 0.000 0.427 318 I N 2.374 122.936 120.570 -0.015 0.000 2.293 318 I HA -0.030 4.139 4.170 -0.002 0.000 0.299 318 I C 1.583 177.654 176.117 -0.077 0.000 1.153 318 I CA -0.022 61.265 61.300 -0.022 0.000 1.302 318 I CB 0.436 38.439 38.000 0.004 0.000 1.460 318 I HN 0.230 nan 8.210 nan 0.000 0.552 319 T N 1.073 115.572 114.554 -0.090 0.000 3.043 319 T HA 0.056 4.404 4.350 -0.002 0.000 0.263 319 T C 0.736 175.066 174.700 -0.617 0.000 1.094 319 T CA 0.723 62.669 62.100 -0.255 0.000 1.127 319 T CB 0.005 68.806 68.868 -0.111 0.000 0.905 319 T HN 0.416 nan 8.240 nan 0.000 0.490 320 H N 0.716 119.696 119.070 -0.150 0.000 2.782 320 H HA 0.532 5.087 4.556 -0.002 0.000 0.347 320 H C -1.060 174.040 175.328 -0.380 0.000 1.038 320 H CA -0.768 55.090 56.048 -0.318 0.000 1.255 320 H CB 1.808 31.369 29.762 -0.335 0.000 1.623 320 H HN 0.179 nan 8.280 nan 0.000 0.525 321 K N 3.377 123.559 120.400 -0.364 0.000 2.535 321 K HA 0.308 4.626 4.320 -0.002 0.000 0.253 321 K C -1.245 175.150 176.600 -0.341 0.000 0.953 321 K CA -0.525 55.596 56.287 -0.277 0.000 0.863 321 K CB 1.601 33.996 32.500 -0.176 0.000 1.111 321 K HN 0.356 nan 8.250 nan 0.000 0.431 322 Y N 1.525 121.792 120.300 -0.055 0.000 2.361 322 Y HA 0.260 4.809 4.550 -0.002 0.000 0.332 322 Y C 0.282 176.204 175.900 0.037 0.000 1.101 322 Y CA -0.866 57.251 58.100 0.029 0.000 1.137 322 Y CB 1.124 39.667 38.460 0.139 0.000 1.207 322 Y HN 0.115 nan 8.280 nan 0.000 0.463 323 K N 2.742 123.243 120.400 0.168 0.000 2.263 323 K HA 0.527 4.846 4.320 -0.002 0.000 0.282 323 K C 0.372 176.980 176.600 0.013 0.000 1.089 323 K CA -0.055 56.261 56.287 0.049 0.000 0.907 323 K CB 0.525 33.038 32.500 0.022 0.000 1.148 323 K HN 0.926 nan 8.250 nan 0.000 0.470 324 G N 1.867 110.587 108.800 -0.133 0.000 2.757 324 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.638 324 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.638 324 G C -0.122 174.536 174.900 -0.404 0.000 1.344 324 G CA -0.763 44.151 45.100 -0.311 0.000 0.855 324 G HN 0.349 nan 8.290 nan 0.000 0.537 325 F N 0.206 120.029 119.950 -0.213 0.000 2.749 325 F HA 0.233 4.760 4.527 -0.001 0.000 0.300 325 F C 2.177 177.883 175.800 -0.158 0.000 1.103 325 F CA 0.622 58.340 58.000 -0.471 0.000 1.342 325 F CB 0.073 38.762 39.000 -0.517 0.000 1.098 325 F HN 0.401 nan 8.300 nan 0.000 0.586 326 D N 0.989 121.456 120.400 0.110 0.000 2.149 326 D HA -0.200 4.439 4.640 -0.002 0.000 0.194 326 D C 1.348 177.718 176.300 0.118 0.000 1.001 326 D CA 1.509 55.593 54.000 0.141 0.000 0.849 326 D CB -0.244 40.607 40.800 0.084 0.000 0.939 326 D HN 0.216 nan 8.370 nan 0.000 0.449 327 K N 0.388 120.802 120.400 0.024 0.000 2.708 327 K HA 0.042 4.361 4.320 -0.002 0.000 0.219 327 K C 1.021 177.478 176.600 -0.238 0.000 1.068 327 K CA -0.285 55.922 56.287 -0.133 0.000 1.212 327 K CB -0.091 32.305 32.500 -0.173 0.000 0.978 327 K HN 0.414 nan 8.250 nan 0.000 0.475 328 Y N -0.292 119.953 120.300 -0.092 0.000 2.165 328 Y HA -0.177 4.371 4.550 -0.003 0.000 0.286 328 Y C 1.539 177.477 175.900 0.064 0.000 1.155 328 Y CA 1.058 59.162 58.100 0.007 0.000 1.164 328 Y CB -0.335 38.150 38.460 0.042 0.000 0.978 328 Y HN 0.089 nan 8.280 nan 0.000 0.513 329 E N 0.535 120.242 120.200 -0.821 0.000 2.085 329 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 329 E C 2.163 178.666 176.600 -0.161 0.000 0.994 329 E CA 1.449 57.593 56.400 -0.425 0.000 0.801 329 E CB -0.212 29.203 29.700 -0.475 0.000 0.743 329 E HN 0.757 nan 8.360 nan 0.000 0.453 330 E N 0.641 120.715 120.200 -0.210 0.000 2.077 330 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 330 E C 2.043 178.540 176.600 -0.172 0.000 0.989 330 E CA 0.935 57.251 56.400 -0.140 0.000 0.800 330 E CB -0.040 29.589 29.700 -0.119 0.000 0.746 330 E HN 0.204 nan 8.360 nan 0.000 0.452 331 A N 0.574 123.201 122.820 -0.323 0.000 1.858 331 A HA -0.171 4.147 4.320 -0.002 0.000 0.216 331 A C 1.926 179.305 177.584 -0.341 0.000 1.190 331 A CA 1.449 53.257 52.037 -0.382 0.000 0.617 331 A CB -1.026 17.611 19.000 -0.605 0.000 0.827 331 A HN 0.362 nan 8.150 nan 0.000 0.443 332 F N 0.468 120.254 119.950 -0.274 0.000 2.171 332 F HA -0.142 4.384 4.527 -0.001 0.000 0.300 332 F C 2.546 178.251 175.800 -0.158 0.000 1.090 332 F CA 1.618 59.417 58.000 -0.334 0.000 1.293 332 F CB -0.191 38.269 39.000 -0.900 0.000 1.013 332 F HN 0.210 nan 8.300 nan 0.000 0.486 333 E N 0.445 120.687 120.200 0.069 0.000 2.072 333 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 333 E C 1.430 178.046 176.600 0.026 0.000 0.985 333 E CA 0.445 56.901 56.400 0.095 0.000 0.801 333 E CB -0.649 29.099 29.700 0.080 0.000 0.750 333 E HN 0.300 nan 8.360 nan 0.000 0.452 337 A N 1.167 124.025 122.820 0.063 0.000 2.235 337 A HA 0.326 4.644 4.320 -0.002 0.000 0.208 337 A C 1.342 178.949 177.584 0.039 0.000 1.172 337 A CA 1.104 53.167 52.037 0.043 0.000 0.786 337 A CB -0.435 18.573 19.000 0.012 0.000 0.804 337 A HN 0.510 nan 8.150 nan 0.000 0.479 338 G N -0.125 108.710 108.800 0.057 0.000 2.225 338 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.267 338 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.267 338 G C 0.505 175.459 174.900 0.090 0.000 1.024 338 G CA 0.821 45.974 45.100 0.088 0.000 0.784 338 G HN 0.590 nan 8.290 nan 0.000 0.507 339 K N 0.307 120.702 120.400 -0.008 0.000 2.493 339 K HA 0.245 4.564 4.320 -0.002 0.000 0.207 339 K C 0.926 177.507 176.600 -0.031 0.000 1.033 339 K CA 0.706 56.864 56.287 -0.217 0.000 1.161 339 K CB 0.432 32.769 32.500 -0.271 0.000 0.873 339 K HN 0.587 nan 8.250 nan 0.000 0.491 340 T N -4.684 110.019 114.554 0.249 0.000 2.901 340 T HA 0.547 4.896 4.350 -0.002 0.000 0.293 340 T C 0.774 175.677 174.700 0.338 0.000 1.084 340 T CA -0.807 61.513 62.100 0.367 0.000 1.008 340 T CB 2.050 71.019 68.868 0.168 0.000 1.170 340 T HN 0.021 nan 8.240 nan 0.000 0.509 341 G N 0.437 109.379 108.800 0.238 0.000 2.687 341 G HA2 0.435 4.394 3.960 -0.002 0.000 0.222 341 G HA3 0.435 4.394 3.960 -0.002 0.000 0.222 341 G C -0.197 174.733 174.900 0.050 0.000 1.445 341 G CA -0.078 45.070 45.100 0.079 0.000 0.836 341 G HN 0.680 nan 8.290 nan 0.000 0.598 342 K N 0.447 120.871 120.400 0.040 0.000 2.443 342 K HA 0.603 4.922 4.320 -0.002 0.000 0.252 342 K C -1.397 175.206 176.600 0.005 0.000 0.933 342 K CA -0.444 55.850 56.287 0.011 0.000 0.792 342 K CB 2.428 34.928 32.500 -0.000 0.000 1.185 342 K HN 0.064 nan 8.250 nan 0.000 0.425 343 V N 3.192 123.074 119.914 -0.053 0.000 2.435 343 V HA 0.487 4.605 4.120 -0.002 0.000 0.290 343 V C -0.181 175.780 176.094 -0.222 0.000 1.030 343 V CA -0.901 61.324 62.300 -0.126 0.000 0.881 343 V CB 1.811 33.493 31.823 -0.234 0.000 0.983 343 V HN 0.387 nan 8.190 nan 0.000 0.445 344 V N 4.970 124.750 119.914 -0.223 0.000 2.656 344 V HA 0.574 4.692 4.120 -0.002 0.000 0.307 344 V C -0.595 175.367 176.094 -0.220 0.000 1.051 344 V CA -0.544 61.644 62.300 -0.187 0.000 0.893 344 V CB 1.769 33.549 31.823 -0.071 0.000 0.999 344 V HN 0.631 nan 8.190 nan 0.000 0.426 347 L N 0.000 121.164 121.223 -0.098 0.000 2.949 347 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 347 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 347 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 347 L HN 0.000 nan 8.230 nan 0.000 0.502