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 3ovg_1_C DATA FIRST_RESID 3 DATA SEQUENCE NKFARTVLGD IPVEKLGITD CHDHFIKNGG PEVEEHIDFL XLNVDASIKE DATA SEQUENCE FKEFIDRGGS TIVTXDPPNV GRDVLKTLEI ANAVKNLGGN VIXSTGFHKA DATA SEQUENCE KFYDKYSSWL AVVPTEEIVK XCVAEIEEGX DEYNYNGPVV KRSKAKAGII DATA SEQUENCE XAGTGYGAID RLELKALEVA ARTSILTGCP ILVHTQLGTX ALEVAKHLIG DATA SEQUENCE FGANPDKIQI SHLNKNPDKY YYEKVIKETG VTLCFDGPDR VKYYPDSLLA DATA SEQUENCE ENIKYLVDKG LQKHITLSLD AGRILYQRNY GLTKGKQTFG LAYLFDRFLP DATA SEQUENCE LLKQVGVSKE AIFDILVNNP KRVLAFDEKR NFDPLKVSKE VLELKKELNL DATA SEQUENCE N 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.566 175.510 0.094 0.000 1.280 3 N CA 0.000 53.090 53.050 0.066 0.000 0.885 3 N CB 0.000 38.524 38.487 0.062 0.000 1.341 4 K N 0.512 120.955 120.400 0.070 0.000 2.098 4 K HA 0.486 4.808 4.320 0.002 0.000 0.261 4 K C -0.055 176.611 176.600 0.110 0.000 0.987 4 K CA -0.335 55.975 56.287 0.038 0.000 0.916 4 K CB 0.670 33.163 32.500 -0.012 0.000 1.039 4 K HN 0.195 nan 8.250 nan 0.000 0.455 5 F N -1.427 118.542 119.950 0.032 0.000 2.598 5 F HA 0.803 5.331 4.527 0.002 0.000 0.327 5 F C -0.698 175.118 175.800 0.027 0.000 1.057 5 F CA -1.418 56.577 58.000 -0.007 0.000 0.957 5 F CB 1.244 40.194 39.000 -0.084 0.000 1.278 5 F HN 0.422 nan 8.300 nan 0.000 0.484 6 A N 1.839 124.804 122.820 0.242 0.000 2.356 6 A HA 0.772 5.093 4.320 0.002 0.000 0.323 6 A C -0.979 176.743 177.584 0.229 0.000 1.119 6 A CA -1.129 51.032 52.037 0.206 0.000 0.790 6 A CB 1.371 20.461 19.000 0.150 0.000 1.273 6 A HN 0.944 nan 8.150 nan 0.000 0.452 7 R N 1.351 121.956 120.500 0.176 0.000 2.247 7 R HA 0.447 4.788 4.340 0.002 0.000 0.329 7 R C -0.016 176.342 176.300 0.095 0.000 1.014 7 R CA 0.221 56.361 56.100 0.066 0.000 0.907 7 R CB 0.478 30.748 30.300 -0.050 0.000 1.146 7 R HN 0.901 nan 8.270 nan 0.000 0.499 8 T N -0.278 114.312 114.554 0.059 0.000 2.912 8 T HA 0.155 4.506 4.350 0.002 0.000 0.280 8 T C 1.479 176.200 174.700 0.035 0.000 0.989 8 T CA -0.415 61.722 62.100 0.062 0.000 0.995 8 T CB 1.480 70.385 68.868 0.062 0.000 1.077 8 T HN 0.335 nan 8.240 nan 0.000 0.531 9 V N -0.123 119.815 119.914 0.040 0.000 2.913 9 V HA 0.119 4.240 4.120 0.002 0.000 0.260 9 V C 1.687 177.781 176.094 0.001 0.000 1.098 9 V CA 1.069 63.381 62.300 0.020 0.000 1.121 9 V CB -1.275 30.564 31.823 0.027 0.000 0.714 9 V HN 0.787 nan 8.190 nan 0.000 0.487 10 L N 1.156 122.379 121.223 0.000 0.000 2.667 10 L HA 0.699 5.040 4.340 0.002 0.000 0.232 10 L C 1.013 177.865 176.870 -0.030 0.000 1.138 10 L CA 0.467 55.297 54.840 -0.017 0.000 0.921 10 L CB -0.372 41.677 42.059 -0.017 0.000 1.180 10 L HN 0.637 nan 8.230 nan 0.000 0.487 11 G N -0.457 108.322 108.800 -0.034 0.000 2.355 11 G HA2 -0.097 3.864 3.960 0.002 0.000 0.619 11 G HA3 -0.097 3.864 3.960 0.002 0.000 0.619 11 G C -1.700 173.157 174.900 -0.073 0.000 1.337 11 G CA -1.037 44.023 45.100 -0.068 0.000 0.993 11 G HN -0.065 nan 8.290 nan 0.000 0.599 12 D N 0.264 120.576 120.400 -0.146 0.000 2.345 12 D HA 0.574 5.215 4.640 0.002 0.000 0.247 12 D C 0.973 177.237 176.300 -0.060 0.000 1.108 12 D CA 0.469 54.377 54.000 -0.153 0.000 0.894 12 D CB 1.381 41.880 40.800 -0.501 0.000 1.203 12 D HN 0.819 nan 8.370 nan 0.000 0.430 13 I N -2.203 118.392 120.570 0.042 0.000 2.785 13 I HA 0.583 4.755 4.170 0.002 0.000 0.302 13 I C -2.843 173.338 176.117 0.106 0.000 1.069 13 I CA -2.905 58.427 61.300 0.053 0.000 1.045 13 I CB 2.442 40.474 38.000 0.055 0.000 1.236 13 I HN -0.058 nan 8.210 nan 0.000 0.429 14 P HA 0.002 nan 4.420 nan 0.000 0.265 14 P C 1.141 178.494 177.300 0.089 0.000 1.193 14 P CA -0.318 62.838 63.100 0.093 0.000 0.765 14 P CB 0.800 32.537 31.700 0.062 0.000 0.823 15 V N 0.860 120.827 119.914 0.088 0.000 2.867 15 V HA -0.225 3.896 4.120 0.002 0.000 0.260 15 V C 1.442 177.570 176.094 0.057 0.000 1.099 15 V CA 1.641 63.981 62.300 0.067 0.000 1.122 15 V CB -1.428 30.422 31.823 0.045 0.000 0.708 15 V HN 0.310 nan 8.190 nan 0.000 0.490 16 E N 0.832 121.066 120.200 0.058 0.000 2.338 16 E HA -0.088 4.263 4.350 0.002 0.000 0.197 16 E C 2.070 178.705 176.600 0.058 0.000 1.007 16 E CA 1.005 57.439 56.400 0.057 0.000 0.849 16 E CB -0.357 29.376 29.700 0.056 0.000 0.774 16 E HN 0.723 nan 8.360 nan 0.000 0.506 17 K N 0.220 120.656 120.400 0.059 0.000 2.426 17 K HA 0.067 4.389 4.320 0.002 0.000 0.193 17 K C 1.475 178.118 176.600 0.071 0.000 1.028 17 K CA 0.051 56.373 56.287 0.060 0.000 1.047 17 K CB 0.138 32.671 32.500 0.055 0.000 0.821 17 K HN 0.125 nan 8.250 nan 0.000 0.513 18 L N 0.359 121.625 121.223 0.071 0.000 2.046 18 L HA -0.097 4.244 4.340 0.002 0.000 0.208 18 L C 1.430 178.352 176.870 0.085 0.000 1.077 18 L CA 1.152 56.041 54.840 0.082 0.000 0.747 18 L CB -0.882 41.216 42.059 0.066 0.000 0.896 18 L HN 0.488 nan 8.230 nan 0.000 0.432 19 G N 0.071 108.904 108.800 0.055 0.000 2.569 19 G HA2 -0.331 3.630 3.960 0.002 0.000 0.259 19 G HA3 -0.331 3.630 3.960 0.002 0.000 0.259 19 G C -0.124 174.795 174.900 0.032 0.000 1.263 19 G CA -0.213 44.914 45.100 0.046 0.000 0.928 19 G HN 0.163 nan 8.290 nan 0.000 0.572 20 I N 1.699 122.298 120.570 0.049 0.000 2.517 20 I HA 0.300 4.472 4.170 0.002 0.000 0.285 20 I C 0.492 176.730 176.117 0.203 0.000 1.106 20 I CA 0.537 61.885 61.300 0.080 0.000 1.402 20 I CB 0.545 38.609 38.000 0.106 0.000 1.399 20 I HN 0.425 nan 8.210 nan 0.000 0.535 21 T N 4.586 119.251 114.554 0.185 0.000 2.812 21 T HA 0.145 4.496 4.350 0.002 0.000 0.282 21 T C -0.460 174.359 174.700 0.198 0.000 0.990 21 T CA -0.559 61.673 62.100 0.221 0.000 0.960 21 T CB 1.345 70.278 68.868 0.108 0.000 0.948 21 T HN 0.433 nan 8.240 nan 0.000 0.438 22 D N 1.849 122.372 120.400 0.205 0.000 2.365 22 D HA 0.148 4.789 4.640 0.002 0.000 0.237 22 D C 0.582 176.862 176.300 -0.033 0.000 1.190 22 D CA -0.737 53.281 54.000 0.030 0.000 0.867 22 D CB 0.502 41.163 40.800 -0.232 0.000 1.050 22 D HN 0.505 nan 8.370 nan 0.000 0.491 23 C N 2.995 122.289 119.300 -0.011 0.000 2.576 23 C HA 0.119 4.580 4.460 0.002 0.000 0.267 23 C C 0.876 175.859 174.990 -0.012 0.000 1.364 23 C CA -0.026 58.981 59.018 -0.019 0.000 1.723 23 C CB -1.759 25.967 27.740 -0.024 0.000 1.778 23 C HN 0.664 nan 8.230 nan 0.000 0.572 24 H N -0.049 118.938 119.070 -0.139 0.000 3.287 24 H HA 0.326 4.883 4.556 0.002 0.000 0.329 24 H C -1.369 173.820 175.328 -0.232 0.000 1.130 24 H CA -0.114 55.836 56.048 -0.164 0.000 1.593 24 H CB 0.220 29.924 29.762 -0.096 0.000 1.916 24 H HN 0.145 nan 8.280 nan 0.000 0.503 25 D N 1.410 121.667 120.400 -0.239 0.000 2.825 25 D HA 0.319 4.961 4.640 0.002 0.000 0.327 25 D C -1.042 174.765 176.300 -0.821 0.000 1.277 25 D CA -0.359 53.418 54.000 -0.371 0.000 0.950 25 D CB 2.018 42.580 40.800 -0.396 0.000 1.438 25 D HN 0.597 nan 8.370 nan 0.000 0.526 26 H N -0.523 118.375 119.070 -0.286 0.000 3.037 26 H HA 0.357 4.914 4.556 0.002 0.000 0.355 26 H C -0.476 174.597 175.328 -0.426 0.000 1.263 26 H CA -0.284 55.642 56.048 -0.203 0.000 1.129 26 H CB 1.667 31.400 29.762 -0.049 0.000 1.861 26 H HN 0.303 nan 8.280 nan 0.000 0.546 27 F N -0.433 119.646 119.950 0.215 0.000 2.083 27 F HA 0.265 4.793 4.527 0.002 0.000 0.259 27 F C 0.369 176.323 175.800 0.257 0.000 0.953 27 F CA 0.217 58.367 58.000 0.251 0.000 1.156 27 F CB 0.793 39.919 39.000 0.211 0.000 1.297 27 F HN 0.240 nan 8.300 nan 0.000 0.733 28 I N 2.055 122.863 120.570 0.397 0.000 2.354 28 I HA 0.310 4.481 4.170 0.002 0.000 0.292 28 I C -0.687 175.534 176.117 0.174 0.000 0.989 28 I CA -0.402 61.056 61.300 0.264 0.000 1.188 28 I CB 1.182 39.310 38.000 0.214 0.000 1.342 28 I HN 0.072 nan 8.210 nan 0.000 0.457 29 K N 5.260 125.725 120.400 0.109 0.000 2.616 29 K HA 0.247 4.568 4.320 0.002 0.000 0.241 29 K C -0.356 176.268 176.600 0.040 0.000 0.961 29 K CA -0.293 56.027 56.287 0.054 0.000 0.942 29 K CB 1.683 34.189 32.500 0.009 0.000 1.153 29 K HN 0.520 nan 8.250 nan 0.000 0.452 30 N N 2.865 121.588 118.700 0.039 0.000 2.678 30 N HA 0.185 4.926 4.740 0.002 0.000 0.231 30 N C 0.073 175.586 175.510 0.004 0.000 1.038 30 N CA 0.167 53.236 53.050 0.033 0.000 0.932 30 N CB 0.573 39.087 38.487 0.045 0.000 1.176 30 N HN 0.807 nan 8.380 nan 0.000 0.511 31 G N 1.912 110.706 108.800 -0.010 0.000 2.645 31 G HA2 0.137 4.098 3.960 0.002 0.000 0.239 31 G HA3 0.137 4.098 3.960 0.002 0.000 0.239 31 G C 0.183 175.037 174.900 -0.077 0.000 1.331 31 G CA -0.475 44.605 45.100 -0.034 0.000 0.890 31 G HN 1.275 nan 8.290 nan 0.000 0.572 32 G N -2.498 106.245 108.800 -0.095 0.000 2.710 32 G HA2 0.280 4.242 3.960 0.002 0.000 0.668 32 G HA3 0.280 4.242 3.960 0.002 0.000 0.668 32 G C -1.122 173.634 174.900 -0.241 0.000 1.320 32 G CA 0.453 45.458 45.100 -0.158 0.000 0.860 32 G HN 1.152 nan 8.290 nan 0.000 0.538 33 P HA -0.035 nan 4.420 nan 0.000 0.216 33 P C 1.573 178.523 177.300 -0.583 0.000 1.150 33 P CA 1.808 64.660 63.100 -0.413 0.000 0.843 33 P CB 0.075 31.472 31.700 -0.506 0.000 0.787 34 E N -0.722 118.967 120.200 -0.852 0.000 2.077 34 E HA -0.111 4.240 4.350 0.002 0.000 0.193 34 E C 1.900 178.240 176.600 -0.434 0.000 0.989 34 E CA 0.932 56.816 56.400 -0.861 0.000 0.800 34 E CB -0.387 28.742 29.700 -0.951 0.000 0.746 34 E HN 0.019 nan 8.360 nan 0.000 0.452 35 V N 1.686 121.466 119.914 -0.223 0.000 2.490 35 V HA -0.203 3.918 4.120 0.002 0.000 0.250 35 V C 2.117 178.198 176.094 -0.022 0.000 1.061 35 V CA 1.398 63.681 62.300 -0.028 0.000 1.064 35 V CB -0.361 31.443 31.823 -0.032 0.000 0.670 35 V HN 0.190 nan 8.190 nan 0.000 0.461 36 E N 0.214 120.362 120.200 -0.085 0.000 2.160 36 E HA -0.214 4.137 4.350 0.002 0.000 0.195 36 E C 2.216 178.810 176.600 -0.010 0.000 0.991 36 E CA 1.215 57.586 56.400 -0.049 0.000 0.810 36 E CB -0.126 29.539 29.700 -0.058 0.000 0.742 36 E HN 0.718 nan 8.360 nan 0.000 0.466 37 E N -0.861 119.335 120.200 -0.006 0.000 2.107 37 E HA -0.070 4.281 4.350 0.002 0.000 0.191 37 E C 0.822 177.553 176.600 0.218 0.000 0.982 37 E CA 0.671 57.119 56.400 0.080 0.000 0.809 37 E CB 0.220 29.945 29.700 0.040 0.000 0.756 37 E HN 0.138 nan 8.360 nan 0.000 0.459 38 H N -1.118 118.077 119.070 0.209 0.000 3.123 38 H HA 0.054 4.612 4.556 0.002 0.000 0.346 38 H C 0.134 175.548 175.328 0.144 0.000 1.138 38 H CA -0.553 55.607 56.048 0.186 0.000 1.273 38 H CB 1.592 31.477 29.762 0.204 0.000 1.926 38 H HN -0.021 nan 8.280 nan 0.000 0.524 39 I N 2.644 123.208 120.570 -0.010 0.000 2.530 39 I HA -0.184 3.988 4.170 0.002 0.000 0.257 39 I C 1.243 177.412 176.117 0.086 0.000 1.179 39 I CA 1.424 62.744 61.300 0.034 0.000 1.440 39 I CB -0.225 37.741 38.000 -0.057 0.000 1.087 39 I HN 0.505 nan 8.210 nan 0.000 0.440 40 D N -0.299 120.215 120.400 0.191 0.000 2.310 40 D HA -0.146 4.495 4.640 0.002 0.000 0.212 40 D C 1.836 177.912 176.300 -0.374 0.000 0.965 40 D CA 1.105 54.996 54.000 -0.182 0.000 0.879 40 D CB -0.236 40.296 40.800 -0.447 0.000 0.921 40 D HN 0.371 nan 8.370 nan 0.000 0.510 41 F N 0.099 119.988 119.950 -0.102 0.000 2.661 41 F HA 0.086 4.614 4.527 0.002 0.000 0.298 41 F C 1.194 176.903 175.800 -0.153 0.000 1.137 41 F CA -0.223 57.681 58.000 -0.161 0.000 1.454 41 F CB -0.176 38.738 39.000 -0.144 0.000 1.103 41 F HN -0.057 nan 8.300 nan 0.000 0.577 45 N N 0.696 119.571 118.700 0.292 0.000 2.546 45 N HA 0.269 5.010 4.740 0.002 0.000 0.238 45 N C 0.776 176.261 175.510 -0.042 0.000 0.984 45 N CA -0.061 53.018 53.050 0.048 0.000 0.935 45 N CB 1.915 40.351 38.487 -0.084 0.000 1.122 45 N HN -0.124 nan 8.380 nan 0.000 0.510 46 V N 2.824 122.734 119.914 -0.006 0.000 2.295 46 V HA -0.210 3.911 4.120 0.002 0.000 0.246 46 V C 1.516 177.557 176.094 -0.087 0.000 1.049 46 V CA 1.618 63.900 62.300 -0.030 0.000 1.024 46 V CB -0.244 31.571 31.823 -0.014 0.000 0.648 46 V HN 0.585 nan 8.190 nan 0.000 0.447 47 D N 0.546 120.895 120.400 -0.086 0.000 2.104 47 D HA -0.150 4.491 4.640 0.002 0.000 0.194 47 D C 2.238 178.463 176.300 -0.124 0.000 0.994 47 D CA 1.792 55.739 54.000 -0.088 0.000 0.830 47 D CB -0.397 40.364 40.800 -0.065 0.000 0.959 47 D HN 0.443 nan 8.370 nan 0.000 0.452 48 A N 0.638 123.332 122.820 -0.209 0.000 1.933 48 A HA -0.148 4.173 4.320 0.002 0.000 0.218 48 A C 2.447 179.893 177.584 -0.230 0.000 1.175 48 A CA 1.810 53.674 52.037 -0.289 0.000 0.628 48 A CB -0.444 18.207 19.000 -0.581 0.000 0.814 48 A HN 0.165 nan 8.150 nan 0.000 0.444 49 S N -0.169 115.399 115.700 -0.221 0.000 2.368 49 S HA -0.087 4.384 4.470 0.002 0.000 0.224 49 S C 1.797 176.265 174.600 -0.220 0.000 1.029 49 S CA 1.402 59.559 58.200 -0.072 0.000 0.988 49 S CB -0.453 62.705 63.200 -0.071 0.000 0.838 49 S HN 0.547 nan 8.310 nan 0.000 0.462 50 I N 1.456 121.922 120.570 -0.173 0.000 2.226 50 I HA -0.214 3.957 4.170 0.002 0.000 0.245 50 I C 2.370 178.489 176.117 0.003 0.000 1.100 50 I CA 1.202 62.433 61.300 -0.115 0.000 1.374 50 I CB -0.222 37.714 38.000 -0.106 0.000 1.057 50 I HN 0.212 nan 8.210 nan 0.000 0.413 51 K N 0.238 120.644 120.400 0.010 0.000 2.063 51 K HA -0.259 4.062 4.320 0.002 0.000 0.208 51 K C 2.074 178.764 176.600 0.150 0.000 1.048 51 K CA 1.673 57.997 56.287 0.062 0.000 0.928 51 K CB -0.133 32.386 32.500 0.032 0.000 0.713 51 K HN 0.146 nan 8.250 nan 0.000 0.442 52 E N 0.479 120.797 120.200 0.197 0.000 2.047 52 E HA -0.160 4.192 4.350 0.002 0.000 0.191 52 E C 1.663 178.509 176.600 0.411 0.000 0.987 52 E CA 0.964 57.551 56.400 0.312 0.000 0.799 52 E CB -0.203 29.747 29.700 0.416 0.000 0.752 52 E HN 0.146 nan 8.360 nan 0.000 0.449 53 F N 1.508 121.592 119.950 0.222 0.000 2.091 53 F HA -0.179 4.349 4.527 0.002 0.000 0.299 53 F C 1.890 177.836 175.800 0.243 0.000 1.103 53 F CA 1.652 59.792 58.000 0.233 0.000 1.228 53 F CB -0.311 38.649 39.000 -0.067 0.000 0.984 53 F HN -0.010 nan 8.300 nan 0.000 0.477 54 K N -0.085 120.543 120.400 0.381 0.000 2.103 54 K HA -0.194 4.127 4.320 0.002 0.000 0.207 54 K C 1.965 178.704 176.600 0.231 0.000 1.048 54 K CA 1.779 58.205 56.287 0.232 0.000 0.930 54 K CB -0.245 32.319 32.500 0.106 0.000 0.716 54 K HN 0.391 nan 8.250 nan 0.000 0.444 55 E N 0.046 120.400 120.200 0.256 0.000 2.077 55 E HA -0.204 4.147 4.350 0.002 0.000 0.193 55 E C 1.859 178.610 176.600 0.251 0.000 0.989 55 E CA 1.023 57.555 56.400 0.220 0.000 0.800 55 E CB -0.203 29.637 29.700 0.233 0.000 0.746 55 E HN 0.247 nan 8.360 nan 0.000 0.452 56 F N 1.761 121.838 119.950 0.213 0.000 2.095 56 F HA -0.207 4.321 4.527 0.002 0.000 0.298 56 F C 2.012 177.877 175.800 0.108 0.000 1.104 56 F CA 1.408 59.539 58.000 0.219 0.000 1.232 56 F CB -0.134 39.016 39.000 0.249 0.000 0.987 56 F HN -0.108 nan 8.300 nan 0.000 0.475 57 I N 0.278 120.976 120.570 0.213 0.000 2.252 57 I HA -0.279 3.892 4.170 0.002 0.000 0.245 57 I C 2.179 178.225 176.117 -0.119 0.000 1.102 57 I CA 1.855 63.166 61.300 0.018 0.000 1.385 57 I CB -0.730 37.361 38.000 0.152 0.000 1.064 57 I HN 0.165 nan 8.210 nan 0.000 0.414 58 D N 0.916 121.286 120.400 -0.049 0.000 2.158 58 D HA -0.224 4.417 4.640 0.002 0.000 0.197 58 D C 2.175 178.354 176.300 -0.202 0.000 0.995 58 D CA 1.297 55.248 54.000 -0.081 0.000 0.846 58 D CB 0.141 40.932 40.800 -0.015 0.000 0.941 58 D HN 0.035 nan 8.370 nan 0.000 0.456 59 R N -1.076 119.203 120.500 -0.368 0.000 2.275 59 R HA 0.235 4.576 4.340 0.002 0.000 0.199 59 R C 1.631 177.381 176.300 -0.917 0.000 0.989 59 R CA 0.921 56.623 56.100 -0.664 0.000 1.016 59 R CB 0.304 30.043 30.300 -0.935 0.000 0.918 59 R HN 0.379 nan 8.270 nan 0.000 0.473 60 G N -0.786 107.585 108.800 -0.714 0.000 2.227 60 G HA2 -0.168 3.793 3.960 0.002 0.000 0.168 60 G HA3 -0.168 3.793 3.960 0.002 0.000 0.168 60 G C 0.456 175.088 174.900 -0.447 0.000 1.006 60 G CA -0.314 44.498 45.100 -0.481 0.000 0.684 60 G HN 0.550 nan 8.290 nan 0.000 0.489 61 G N -0.077 108.254 108.800 -0.783 0.000 2.539 61 G HA2 0.544 4.505 3.960 0.002 0.000 0.258 61 G HA3 0.544 4.505 3.960 0.002 0.000 0.258 61 G C 0.704 175.444 174.900 -0.266 0.000 1.202 61 G CA 0.947 45.517 45.100 -0.884 0.000 0.851 61 G HN 0.570 nan 8.290 nan 0.000 0.556 62 S N -0.972 114.808 115.700 0.134 0.000 2.931 62 S HA 0.186 4.658 4.470 0.002 0.000 0.251 62 S C 0.811 175.741 174.600 0.550 0.000 1.078 62 S CA 0.273 58.662 58.200 0.314 0.000 0.835 62 S CB 0.497 63.800 63.200 0.172 0.000 0.798 62 S HN 0.603 nan 8.310 nan 0.000 0.495 63 T N 2.402 117.255 114.554 0.499 0.000 2.823 63 T HA 0.679 5.030 4.350 0.002 0.000 0.279 63 T C -0.761 174.110 174.700 0.285 0.000 0.998 63 T CA -0.170 62.164 62.100 0.390 0.000 0.994 63 T CB 1.329 70.336 68.868 0.231 0.000 0.960 63 T HN 0.100 nan 8.240 nan 0.000 0.448 64 I N 2.551 123.218 120.570 0.162 0.000 2.447 64 I HA 0.351 4.523 4.170 0.002 0.000 0.287 64 I C -0.623 175.487 176.117 -0.012 0.000 1.023 64 I CA -1.112 60.130 61.300 -0.098 0.000 1.083 64 I CB 2.100 39.859 38.000 -0.402 0.000 1.245 64 I HN 0.291 nan 8.210 nan 0.000 0.434 65 V N 5.369 125.241 119.914 -0.071 0.000 2.334 65 V HA 0.220 4.341 4.120 0.002 0.000 0.267 65 V C 0.738 176.730 176.094 -0.169 0.000 1.040 65 V CA -0.471 61.785 62.300 -0.073 0.000 0.866 65 V CB 0.721 32.500 31.823 -0.073 0.000 1.019 65 V HN 0.882 nan 8.190 nan 0.000 0.468 69 P HA 0.164 nan 4.420 nan 0.000 0.272 69 P C -1.846 175.480 177.300 0.043 0.000 1.230 69 P CA -1.008 62.108 63.100 0.027 0.000 0.788 69 P CB 0.477 32.224 31.700 0.079 0.000 0.949 70 P HA -0.195 nan 4.420 nan 0.000 0.215 70 P C 0.808 178.161 177.300 0.088 0.000 1.157 70 P CA 1.786 64.897 63.100 0.018 0.000 0.874 70 P CB -0.224 31.478 31.700 0.004 0.000 0.790 71 N N -0.953 117.856 118.700 0.182 0.000 2.398 71 N HA 0.025 4.766 4.740 0.002 0.000 0.188 71 N C -0.042 175.496 175.510 0.046 0.000 1.122 71 N CA 0.431 53.594 53.050 0.189 0.000 0.866 71 N CB 0.455 39.193 38.487 0.418 0.000 0.970 71 N HN 0.082 nan 8.380 nan 0.000 0.462 72 V N 0.240 120.182 119.914 0.047 0.000 2.266 72 V HA 0.449 4.570 4.120 0.002 0.000 0.266 72 V C 1.062 177.137 176.094 -0.032 0.000 1.036 72 V CA -0.276 61.990 62.300 -0.057 0.000 0.828 72 V CB 0.467 32.288 31.823 -0.002 0.000 1.081 72 V HN 0.366 nan 8.190 nan 0.000 0.449 73 G N 3.362 112.133 108.800 -0.048 0.000 2.253 73 G HA2 -0.301 3.660 3.960 0.002 0.000 0.251 73 G HA3 -0.301 3.660 3.960 0.002 0.000 0.251 73 G C 0.646 175.566 174.900 0.034 0.000 0.998 73 G CA 0.356 45.447 45.100 -0.015 0.000 0.621 73 G HN 0.617 nan 8.290 nan 0.000 0.524 74 R N 1.284 121.808 120.500 0.041 0.000 2.585 74 R HA 0.346 4.687 4.340 0.002 0.000 0.275 74 R C -1.049 175.276 176.300 0.041 0.000 1.018 74 R CA 0.652 56.781 56.100 0.047 0.000 1.072 74 R CB 0.258 30.571 30.300 0.023 0.000 0.953 74 R HN 0.168 nan 8.270 nan 0.000 0.419 75 D N 4.100 124.532 120.400 0.054 0.000 2.402 75 D HA 0.093 4.734 4.640 0.002 0.000 0.252 75 D C 0.655 176.979 176.300 0.039 0.000 1.294 75 D CA -0.414 53.615 54.000 0.049 0.000 0.948 75 D CB 1.748 42.589 40.800 0.068 0.000 1.202 75 D HN 0.275 nan 8.370 nan 0.000 0.561 76 V N 4.036 123.956 119.914 0.010 0.000 2.307 76 V HA -0.201 3.920 4.120 0.002 0.000 0.245 76 V C 2.544 178.641 176.094 0.004 0.000 1.045 76 V CA 1.297 63.594 62.300 -0.005 0.000 1.024 76 V CB -0.409 31.387 31.823 -0.045 0.000 0.651 76 V HN 0.588 nan 8.190 nan 0.000 0.449 77 L N -0.446 120.779 121.223 0.003 0.000 1.994 77 L HA -0.197 4.144 4.340 0.002 0.000 0.208 77 L C 2.601 179.480 176.870 0.015 0.000 1.071 77 L CA 1.822 56.664 54.840 0.004 0.000 0.745 77 L CB -0.716 41.348 42.059 0.007 0.000 0.892 77 L HN 0.263 nan 8.230 nan 0.000 0.431 78 K N -0.620 119.800 120.400 0.033 0.000 2.148 78 K HA -0.085 4.236 4.320 0.002 0.000 0.204 78 K C 2.091 178.719 176.600 0.046 0.000 1.050 78 K CA 1.579 57.890 56.287 0.041 0.000 0.942 78 K CB -0.205 32.333 32.500 0.063 0.000 0.724 78 K HN 0.290 nan 8.250 nan 0.000 0.446 79 T N 2.056 116.648 114.554 0.063 0.000 2.777 79 T HA -0.058 4.293 4.350 0.002 0.000 0.266 79 T C 1.867 176.595 174.700 0.046 0.000 1.040 79 T CA 0.814 62.963 62.100 0.082 0.000 1.141 79 T CB -0.119 68.814 68.868 0.109 0.000 0.868 79 T HN 0.101 nan 8.240 nan 0.000 0.444 80 L N 0.772 122.009 121.223 0.024 0.000 2.079 80 L HA -0.136 4.205 4.340 0.002 0.000 0.210 80 L C 2.764 179.625 176.870 -0.015 0.000 1.081 80 L CA 1.421 56.262 54.840 0.003 0.000 0.752 80 L CB -0.519 41.536 42.059 -0.008 0.000 0.896 80 L HN 0.357 nan 8.230 nan 0.000 0.433 81 E N 0.178 120.369 120.200 -0.014 0.000 2.058 81 E HA -0.262 4.089 4.350 0.002 0.000 0.194 81 E C 2.222 178.788 176.600 -0.056 0.000 0.997 81 E CA 1.547 57.928 56.400 -0.031 0.000 0.801 81 E CB -0.188 29.499 29.700 -0.022 0.000 0.746 81 E HN 0.505 nan 8.360 nan 0.000 0.450 82 I N 1.170 121.705 120.570 -0.059 0.000 2.142 82 I HA -0.294 3.877 4.170 0.002 0.000 0.240 82 I C 2.638 178.670 176.117 -0.141 0.000 1.078 82 I CA 1.084 62.314 61.300 -0.116 0.000 1.343 82 I CB -0.427 37.491 38.000 -0.137 0.000 1.046 82 I HN 0.076 nan 8.210 nan 0.000 0.405 83 A N 0.977 123.754 122.820 -0.072 0.000 1.892 83 A HA -0.252 4.070 4.320 0.002 0.000 0.218 83 A C 2.126 179.638 177.584 -0.120 0.000 1.188 83 A CA 2.151 54.138 52.037 -0.083 0.000 0.631 83 A CB -0.815 18.181 19.000 -0.006 0.000 0.822 83 A HN 0.466 nan 8.150 nan 0.000 0.447 84 N N 0.071 118.719 118.700 -0.086 0.000 2.244 84 N HA -0.086 4.655 4.740 0.002 0.000 0.183 84 N C 1.891 177.340 175.510 -0.102 0.000 1.016 84 N CA 1.294 54.295 53.050 -0.081 0.000 0.866 84 N CB -0.399 38.054 38.487 -0.056 0.000 0.980 84 N HN 0.486 nan 8.380 nan 0.000 0.430 85 A N 0.736 123.484 122.820 -0.120 0.000 2.019 85 A HA -0.093 4.228 4.320 0.002 0.000 0.219 85 A C 2.150 179.630 177.584 -0.172 0.000 1.164 85 A CA 1.720 53.679 52.037 -0.130 0.000 0.644 85 A CB -0.283 18.639 19.000 -0.129 0.000 0.805 85 A HN 0.246 nan 8.150 nan 0.000 0.449 86 V N -2.418 117.342 119.914 -0.257 0.000 3.528 86 V HA 0.104 4.225 4.120 0.002 0.000 0.294 86 V C 1.682 177.631 176.094 -0.241 0.000 1.404 86 V CA 0.840 62.944 62.300 -0.327 0.000 1.065 86 V CB -0.392 31.014 31.823 -0.695 0.000 0.904 86 V HN 0.637 nan 8.190 nan 0.000 0.435 87 K N 3.315 123.612 120.400 -0.172 0.000 2.103 87 K HA -0.233 4.088 4.320 0.002 0.000 0.207 87 K C 1.607 178.162 176.600 -0.076 0.000 1.048 87 K CA 2.538 58.761 56.287 -0.107 0.000 0.930 87 K CB -1.096 31.359 32.500 -0.075 0.000 0.716 87 K HN 0.736 nan 8.250 nan 0.000 0.444 88 N N 0.782 119.438 118.700 -0.074 0.000 2.550 88 N HA -0.068 4.674 4.740 0.002 0.000 0.186 88 N C 1.285 176.766 175.510 -0.048 0.000 1.110 88 N CA 0.491 53.509 53.050 -0.052 0.000 0.912 88 N CB -0.050 38.408 38.487 -0.049 0.000 0.968 88 N HN 0.162 nan 8.380 nan 0.000 0.448 89 L N -0.515 120.669 121.223 -0.064 0.000 2.628 89 L HA 0.344 4.685 4.340 0.002 0.000 0.229 89 L C 1.169 178.021 176.870 -0.029 0.000 1.137 89 L CA 0.114 54.925 54.840 -0.048 0.000 0.909 89 L CB 0.019 42.039 42.059 -0.064 0.000 1.137 89 L HN 0.446 nan 8.230 nan 0.000 0.470 90 G N -0.002 108.781 108.800 -0.028 0.000 2.162 90 G HA2 -0.245 3.716 3.960 0.002 0.000 0.260 90 G HA3 -0.245 3.716 3.960 0.002 0.000 0.260 90 G C 0.619 175.536 174.900 0.027 0.000 0.976 90 G CA -0.065 45.037 45.100 0.003 0.000 0.655 90 G HN 0.506 nan 8.290 nan 0.000 0.533 91 G N -0.299 108.479 108.800 -0.035 0.000 2.441 91 G HA2 0.478 4.440 3.960 0.002 0.000 0.243 91 G HA3 0.478 4.440 3.960 0.002 0.000 0.243 91 G C -0.144 174.775 174.900 0.032 0.000 1.281 91 G CA 0.161 45.243 45.100 -0.031 0.000 0.854 91 G HN 0.559 nan 8.290 nan 0.000 0.560 92 N N -0.573 118.256 118.700 0.215 0.000 2.272 92 N HA 0.574 5.315 4.740 0.002 0.000 0.305 92 N C -1.091 174.600 175.510 0.302 0.000 1.103 92 N CA -0.683 52.482 53.050 0.191 0.000 0.791 92 N CB 2.971 41.558 38.487 0.167 0.000 1.356 92 N HN 0.302 nan 8.380 nan 0.000 0.486 93 V N 2.264 122.304 119.914 0.211 0.000 2.531 93 V HA 0.511 4.633 4.120 0.002 0.000 0.301 93 V C -0.259 175.918 176.094 0.138 0.000 1.034 93 V CA -0.576 61.859 62.300 0.225 0.000 0.865 93 V CB 1.254 33.217 31.823 0.235 0.000 0.995 93 V HN 0.585 nan 8.190 nan 0.000 0.424 97 T N 1.859 116.396 114.554 -0.029 0.000 2.876 97 T HA 0.886 5.237 4.350 0.002 0.000 0.277 97 T C 0.887 175.544 174.700 -0.071 0.000 0.997 97 T CA 1.327 63.404 62.100 -0.040 0.000 0.966 97 T CB 0.583 69.455 68.868 0.006 0.000 1.312 97 T HN 2.272 nan 8.240 nan 0.000 0.598 98 G N 0.196 108.910 108.800 -0.145 0.000 2.481 98 G HA2 -0.026 3.935 3.960 0.002 0.000 0.230 98 G HA3 -0.026 3.935 3.960 0.002 0.000 0.230 98 G C -1.043 173.508 174.900 -0.581 0.000 1.210 98 G CA -0.050 44.916 45.100 -0.223 0.000 0.936 98 G HN 0.806 nan 8.290 nan 0.000 0.583 99 F N -0.554 119.419 119.950 0.037 0.000 2.626 99 F HA 0.718 5.246 4.527 0.002 0.000 0.311 99 F C 0.425 176.336 175.800 0.185 0.000 1.088 99 F CA -0.765 57.291 58.000 0.093 0.000 0.949 99 F CB 1.996 40.881 39.000 -0.191 0.000 1.322 99 F HN 0.720 nan 8.300 nan 0.000 0.461 100 H N 0.970 120.388 119.070 0.580 0.000 2.645 100 H HA 0.389 4.946 4.556 0.002 0.000 0.308 100 H C -0.682 174.868 175.328 0.369 0.000 1.495 100 H CA -0.635 55.674 56.048 0.435 0.000 1.518 100 H CB 1.312 31.371 29.762 0.495 0.000 1.752 100 H HN 0.639 nan 8.280 nan 0.000 0.797 101 K N -0.259 120.470 120.400 0.548 0.000 2.276 101 K HA 0.313 4.635 4.320 0.002 0.000 0.259 101 K C 0.804 177.498 176.600 0.156 0.000 1.001 101 K CA 0.156 56.551 56.287 0.181 0.000 0.927 101 K CB 0.602 33.075 32.500 -0.045 0.000 0.969 101 K HN 0.450 nan 8.250 nan 0.000 0.490 102 A N 2.018 124.886 122.820 0.081 0.000 1.978 102 A HA -0.207 4.114 4.320 0.002 0.000 0.220 102 A C 2.164 179.787 177.584 0.065 0.000 1.170 102 A CA 1.860 53.962 52.037 0.108 0.000 0.636 102 A CB -0.633 18.367 19.000 -0.001 0.000 0.810 102 A HN 0.994 nan 8.150 nan 0.000 0.448 103 K N -1.316 119.001 120.400 -0.139 0.000 2.228 103 K HA -0.179 4.142 4.320 0.002 0.000 0.205 103 K C 0.699 177.192 176.600 -0.180 0.000 1.045 103 K CA 1.649 57.791 56.287 -0.241 0.000 0.931 103 K CB -0.290 31.927 32.500 -0.471 0.000 0.727 103 K HN 0.403 nan 8.250 nan 0.000 0.458 104 F N -0.286 119.613 119.950 -0.085 0.000 2.797 104 F HA 0.170 4.699 4.527 0.002 0.000 0.302 104 F C -0.304 175.189 175.800 -0.511 0.000 1.130 104 F CA -0.149 57.660 58.000 -0.319 0.000 1.387 104 F CB -0.156 38.558 39.000 -0.475 0.000 1.107 104 F HN -0.125 nan 8.300 nan 0.000 0.577 105 Y N -0.472 119.927 120.300 0.164 0.000 2.391 105 Y HA 0.219 4.770 4.550 0.002 0.000 0.341 105 Y C 0.286 176.229 175.900 0.072 0.000 0.965 105 Y CA -1.947 56.235 58.100 0.137 0.000 1.067 105 Y CB 0.732 39.258 38.460 0.110 0.000 1.199 105 Y HN -0.179 nan 8.280 nan 0.000 0.450 106 D N 3.906 124.434 120.400 0.212 0.000 2.502 106 D HA -0.067 4.574 4.640 0.002 0.000 0.249 106 D C 0.754 177.101 176.300 0.077 0.000 1.188 106 D CA 0.334 54.426 54.000 0.153 0.000 0.890 106 D CB 0.959 41.871 40.800 0.187 0.000 1.140 106 D HN 0.857 nan 8.370 nan 0.000 0.505 107 K N 3.144 123.487 120.400 -0.096 0.000 2.432 107 K HA -0.139 4.182 4.320 0.002 0.000 0.196 107 K C 0.906 177.315 176.600 -0.319 0.000 1.038 107 K CA 0.861 56.997 56.287 -0.252 0.000 0.986 107 K CB -0.003 32.262 32.500 -0.391 0.000 0.782 107 K HN 0.407 nan 8.250 nan 0.000 0.485 108 Y N 1.406 121.734 120.300 0.046 0.000 2.343 108 Y HA 0.016 4.567 4.550 0.002 0.000 0.294 108 Y C 2.275 178.202 175.900 0.046 0.000 1.122 108 Y CA 0.912 59.034 58.100 0.037 0.000 1.173 108 Y CB 0.429 38.909 38.460 0.034 0.000 1.077 108 Y HN 0.278 nan 8.280 nan 0.000 0.542 109 S N -1.566 114.262 115.700 0.213 0.000 2.787 109 S HA 0.179 4.650 4.470 0.002 0.000 0.255 109 S C 0.499 175.204 174.600 0.175 0.000 1.051 109 S CA -0.183 58.119 58.200 0.171 0.000 1.124 109 S CB -0.697 62.602 63.200 0.164 0.000 1.104 109 S HN 0.196 nan 8.310 nan 0.000 0.623 110 S N 1.740 117.556 115.700 0.193 0.000 2.600 110 S HA 0.203 4.674 4.470 0.002 0.000 0.265 110 S C 1.164 175.933 174.600 0.282 0.000 1.325 110 S CA -0.287 58.081 58.200 0.280 0.000 1.002 110 S CB -0.006 63.400 63.200 0.343 0.000 0.921 110 S HN 0.678 nan 8.310 nan 0.000 0.554 111 W N 1.948 123.318 121.300 0.116 0.000 2.467 111 W HA -0.014 4.647 4.660 0.002 0.000 0.275 111 W C 1.196 177.712 176.519 -0.004 0.000 1.239 111 W CA 0.262 57.646 57.345 0.065 0.000 1.266 111 W CB -1.430 28.081 29.460 0.085 0.000 1.112 111 W HN 0.621 nan 8.180 nan 0.000 0.576 112 L N 2.917 123.913 121.223 -0.379 0.000 2.017 112 L HA -0.028 4.313 4.340 0.002 0.000 0.208 112 L C 2.648 179.276 176.870 -0.404 0.000 1.073 112 L CA 3.145 57.554 54.840 -0.720 0.000 0.745 112 L CB -1.328 40.176 42.059 -0.925 0.000 0.894 112 L HN 0.025 nan 8.230 nan 0.000 0.432 113 A N -1.762 120.942 122.820 -0.192 0.000 1.929 113 A HA -0.054 4.268 4.320 0.002 0.000 0.216 113 A C 2.153 179.688 177.584 -0.083 0.000 1.176 113 A CA 1.888 53.849 52.037 -0.126 0.000 0.628 113 A CB -0.607 18.361 19.000 -0.053 0.000 0.816 113 A HN 0.308 nan 8.150 nan 0.000 0.444 114 V N -0.850 119.049 119.914 -0.026 0.000 3.085 114 V HA 0.062 4.183 4.120 0.002 0.000 0.245 114 V C 0.656 176.757 176.094 0.012 0.000 1.114 114 V CA 0.382 62.691 62.300 0.015 0.000 1.108 114 V CB 0.568 32.434 31.823 0.071 0.000 0.798 114 V HN 0.206 nan 8.190 nan 0.000 0.471 115 V N 2.267 122.189 119.914 0.013 0.000 2.546 115 V HA 0.273 4.395 4.120 0.002 0.000 0.284 115 V C -2.243 173.828 176.094 -0.039 0.000 1.050 115 V CA -1.708 60.612 62.300 0.034 0.000 0.981 115 V CB 0.959 32.869 31.823 0.144 0.000 0.990 115 V HN 0.296 nan 8.190 nan 0.000 0.474 116 P HA 0.093 nan 4.420 nan 0.000 0.266 116 P C 1.058 178.316 177.300 -0.071 0.000 1.195 116 P CA 0.216 63.292 63.100 -0.039 0.000 0.768 116 P CB 0.425 32.120 31.700 -0.009 0.000 0.838 117 T N 1.211 115.704 114.554 -0.103 0.000 2.653 117 T HA -0.250 4.101 4.350 0.002 0.000 0.268 117 T C 1.509 176.143 174.700 -0.109 0.000 1.035 117 T CA 1.701 63.713 62.100 -0.147 0.000 1.154 117 T CB -0.482 68.293 68.868 -0.156 0.000 0.862 117 T HN 0.597 nan 8.240 nan 0.000 0.441 118 E N 0.447 120.613 120.200 -0.057 0.000 2.110 118 E HA -0.192 4.159 4.350 0.002 0.000 0.193 118 E C 2.144 178.740 176.600 -0.008 0.000 0.988 118 E CA 0.982 57.365 56.400 -0.028 0.000 0.804 118 E CB 0.076 29.781 29.700 0.009 0.000 0.745 118 E HN 0.420 nan 8.360 nan 0.000 0.458 119 E N 0.395 120.597 120.200 0.005 0.000 2.106 119 E HA -0.142 4.210 4.350 0.002 0.000 0.192 119 E C 2.242 178.882 176.600 0.067 0.000 0.984 119 E CA 0.691 57.115 56.400 0.040 0.000 0.806 119 E CB -0.133 29.600 29.700 0.055 0.000 0.750 119 E HN 0.468 nan 8.360 nan 0.000 0.458 120 I N 0.716 121.297 120.570 0.019 0.000 2.202 120 I HA -0.226 3.946 4.170 0.002 0.000 0.242 120 I C 2.434 178.575 176.117 0.039 0.000 1.091 120 I CA 0.638 61.942 61.300 0.008 0.000 1.368 120 I CB -0.346 37.508 38.000 -0.243 0.000 1.058 120 I HN -0.084 nan 8.210 nan 0.000 0.410 121 V N 0.888 120.787 119.914 -0.026 0.000 2.282 121 V HA -0.276 3.845 4.120 0.002 0.000 0.249 121 V C 1.537 177.652 176.094 0.035 0.000 1.057 121 V CA 1.610 63.895 62.300 -0.025 0.000 1.032 121 V CB -0.807 30.961 31.823 -0.092 0.000 0.645 121 V HN 0.376 nan 8.190 nan 0.000 0.447 125 V N 2.530 122.509 119.914 0.108 0.000 2.278 125 V HA -0.300 3.822 4.120 0.002 0.000 0.251 125 V C 2.798 178.960 176.094 0.114 0.000 1.062 125 V CA 2.963 65.320 62.300 0.095 0.000 1.038 125 V CB -1.106 30.761 31.823 0.073 0.000 0.646 125 V HN 0.691 nan 8.190 nan 0.000 0.447 126 A N -0.759 122.140 122.820 0.132 0.000 1.940 126 A HA -0.254 4.067 4.320 0.002 0.000 0.219 126 A C 2.195 179.847 177.584 0.113 0.000 1.176 126 A CA 1.925 54.038 52.037 0.126 0.000 0.631 126 A CB -0.460 18.634 19.000 0.156 0.000 0.814 126 A HN 0.651 nan 8.150 nan 0.000 0.446 127 E N -0.437 119.841 120.200 0.129 0.000 2.106 127 E HA -0.130 4.222 4.350 0.002 0.000 0.192 127 E C 1.830 178.468 176.600 0.064 0.000 0.984 127 E CA 0.946 57.379 56.400 0.055 0.000 0.806 127 E CB -0.199 29.509 29.700 0.013 0.000 0.750 127 E HN 0.565 nan 8.360 nan 0.000 0.458 128 I N 0.997 121.629 120.570 0.102 0.000 2.439 128 I HA -0.166 4.006 4.170 0.002 0.000 0.251 128 I C 1.764 177.964 176.117 0.138 0.000 1.139 128 I CA 1.434 62.823 61.300 0.149 0.000 1.438 128 I CB -0.535 37.578 38.000 0.189 0.000 1.085 128 I HN 0.116 nan 8.210 nan 0.000 0.427 129 E N -0.342 119.921 120.200 0.106 0.000 2.434 129 E HA 0.024 4.376 4.350 0.002 0.000 0.207 129 E C 1.458 178.084 176.600 0.044 0.000 0.929 129 E CA 0.106 56.555 56.400 0.082 0.000 1.001 129 E CB 0.618 30.374 29.700 0.094 0.000 1.016 129 E HN 0.500 nan 8.360 nan 0.000 0.502 130 E N -0.024 120.201 120.200 0.042 0.000 2.357 130 E HA 0.263 4.615 4.350 0.002 0.000 0.202 130 E C 0.763 177.366 176.600 0.005 0.000 0.855 130 E CA 0.265 56.679 56.400 0.022 0.000 1.048 130 E CB 1.481 31.201 29.700 0.033 0.000 1.037 130 E HN 0.095 nan 8.360 nan 0.000 0.499 134 E N 1.644 121.666 120.200 -0.297 0.000 2.265 134 E HA -0.158 4.194 4.350 0.002 0.000 0.196 134 E C 0.505 177.025 176.600 -0.133 0.000 0.996 134 E CA 0.950 57.194 56.400 -0.259 0.000 0.832 134 E CB 0.107 29.605 29.700 -0.337 0.000 0.756 134 E HN 0.487 nan 8.360 nan 0.000 0.491 135 Y N 0.291 120.558 120.300 -0.055 0.000 2.461 135 Y HA 0.132 4.683 4.550 0.002 0.000 0.277 135 Y C 0.092 175.963 175.900 -0.049 0.000 1.182 135 Y CA -0.482 57.596 58.100 -0.037 0.000 1.276 135 Y CB -0.802 37.648 38.460 -0.017 0.000 1.087 135 Y HN -0.018 nan 8.280 nan 0.000 0.519 136 N N -1.426 117.272 118.700 -0.004 0.000 2.725 136 N HA -0.295 4.447 4.740 0.002 0.000 0.249 136 N C -0.975 174.550 175.510 0.026 0.000 1.103 136 N CA 0.730 53.737 53.050 -0.073 0.000 0.707 136 N CB -1.881 36.604 38.487 -0.003 0.000 1.043 136 N HN 0.243 nan 8.380 nan 0.000 0.553 137 Y N -2.642 117.627 120.300 -0.051 0.000 3.825 137 Y HA -0.266 4.286 4.550 0.002 0.000 0.221 137 Y C 1.248 177.003 175.900 -0.240 0.000 1.195 137 Y CA 0.882 58.851 58.100 -0.218 0.000 1.699 137 Y CB -2.527 35.775 38.460 -0.264 0.000 1.531 137 Y HN 0.679 nan 8.280 nan 0.000 0.640 138 N N -0.142 118.585 118.700 0.045 0.000 2.461 138 N HA 0.362 5.103 4.740 0.002 0.000 0.188 138 N C 1.011 176.494 175.510 -0.046 0.000 1.134 138 N CA 1.227 54.282 53.050 0.007 0.000 0.878 138 N CB 0.590 39.092 38.487 0.025 0.000 0.972 138 N HN 0.581 nan 8.380 nan 0.000 0.456 139 G N -0.456 108.294 108.800 -0.083 0.000 2.340 139 G HA2 0.248 4.209 3.960 0.002 0.000 0.299 139 G HA3 0.248 4.209 3.960 0.002 0.000 0.299 139 G C -2.565 172.284 174.900 -0.086 0.000 1.291 139 G CA -0.546 44.504 45.100 -0.084 0.000 0.841 139 G HN -0.036 nan 8.290 nan 0.000 0.500 140 P HA 0.169 nan 4.420 nan 0.000 0.240 140 P C 0.351 177.649 177.300 -0.003 0.000 1.190 140 P CA 0.364 63.435 63.100 -0.048 0.000 0.781 140 P CB 0.500 32.180 31.700 -0.034 0.000 0.931 141 V N 1.482 121.411 119.914 0.024 0.000 2.432 141 V HA 0.198 4.319 4.120 0.002 0.000 0.275 141 V C 0.355 176.600 176.094 0.250 0.000 1.043 141 V CA -0.530 61.830 62.300 0.100 0.000 0.925 141 V CB 1.950 33.809 31.823 0.060 0.000 0.985 141 V HN -0.218 nan 8.190 nan 0.000 0.466 142 V N 5.171 125.210 119.914 0.207 0.000 2.555 142 V HA 0.532 4.653 4.120 0.002 0.000 0.302 142 V C -0.123 175.999 176.094 0.047 0.000 1.038 142 V CA -0.805 61.600 62.300 0.175 0.000 0.887 142 V CB 1.942 33.852 31.823 0.145 0.000 0.991 142 V HN 0.893 nan 8.190 nan 0.000 0.434 143 K N 5.029 125.304 120.400 -0.208 0.000 2.616 143 K HA 0.491 4.812 4.320 0.002 0.000 0.241 143 K C -0.416 176.015 176.600 -0.281 0.000 0.961 143 K CA -0.630 55.474 56.287 -0.304 0.000 0.942 143 K CB 0.922 33.057 32.500 -0.608 0.000 1.153 143 K HN 0.630 nan 8.250 nan 0.000 0.452 144 R N 1.761 122.175 120.500 -0.144 0.000 2.389 144 R HA 0.085 4.426 4.340 0.002 0.000 0.295 144 R C 0.208 176.438 176.300 -0.116 0.000 1.075 144 R CA -0.114 55.915 56.100 -0.118 0.000 1.005 144 R CB 1.418 31.684 30.300 -0.055 0.000 0.987 144 R HN 0.523 nan 8.270 nan 0.000 0.452 145 S N 1.293 116.923 115.700 -0.118 0.000 2.600 145 S HA 0.047 4.518 4.470 0.002 0.000 0.265 145 S C 1.034 175.596 174.600 -0.063 0.000 1.325 145 S CA -0.332 57.814 58.200 -0.090 0.000 1.002 145 S CB 0.849 63.997 63.200 -0.087 0.000 0.921 145 S HN 0.573 nan 8.310 nan 0.000 0.554 146 K N 1.318 121.687 120.400 -0.052 0.000 2.211 146 K HA 0.068 4.389 4.320 0.002 0.000 0.203 146 K C 0.832 177.408 176.600 -0.039 0.000 1.050 146 K CA 0.823 57.085 56.287 -0.042 0.000 0.945 146 K CB -0.313 32.163 32.500 -0.039 0.000 0.732 146 K HN 0.662 nan 8.250 nan 0.000 0.451 147 A N 2.320 125.117 122.820 -0.038 0.000 2.488 147 A HA 0.103 4.424 4.320 0.002 0.000 0.249 147 A C -0.394 177.174 177.584 -0.025 0.000 1.083 147 A CA 0.139 52.158 52.037 -0.029 0.000 0.768 147 A CB 0.172 19.158 19.000 -0.023 0.000 1.017 147 A HN 0.121 nan 8.150 nan 0.000 0.496 148 K N 1.369 121.762 120.400 -0.012 0.000 2.156 148 K HA 0.634 4.955 4.320 0.002 0.000 0.250 148 K C 0.076 176.694 176.600 0.030 0.000 0.955 148 K CA -0.487 55.804 56.287 0.007 0.000 0.855 148 K CB 1.991 34.500 32.500 0.016 0.000 1.101 148 K HN 0.791 nan 8.250 nan 0.000 0.434 149 A N 0.387 123.232 122.820 0.043 0.000 2.386 149 A HA 0.451 4.772 4.320 0.002 0.000 0.248 149 A C 0.754 178.422 177.584 0.141 0.000 1.082 149 A CA 0.109 52.183 52.037 0.063 0.000 0.789 149 A CB 0.149 19.171 19.000 0.037 0.000 1.025 149 A HN 0.897 nan 8.150 nan 0.000 0.490 150 G N -0.084 108.812 108.800 0.158 0.000 3.839 150 G HA2 0.475 4.436 3.960 0.002 0.000 0.286 150 G HA3 0.475 4.436 3.960 0.002 0.000 0.286 150 G C -0.234 174.798 174.900 0.220 0.000 1.005 150 G CA 0.355 45.637 45.100 0.304 0.000 0.824 150 G HN 0.780 nan 8.290 nan 0.000 0.489 151 I N -0.609 120.011 120.570 0.084 0.000 3.021 151 I HA 0.620 4.791 4.170 0.002 0.000 0.305 151 I C -1.847 174.252 176.117 -0.031 0.000 1.434 151 I CA -1.136 60.155 61.300 -0.015 0.000 0.969 151 I CB 2.351 40.332 38.000 -0.032 0.000 1.328 151 I HN -0.028 nan 8.210 nan 0.000 0.486 155 G N -0.209 108.691 108.800 0.166 0.000 2.667 155 G HA2 0.795 4.756 3.960 0.002 0.000 0.298 155 G HA3 0.795 4.756 3.960 0.002 0.000 0.298 155 G C -0.582 174.466 174.900 0.247 0.000 1.377 155 G CA 0.259 45.519 45.100 0.266 0.000 0.964 155 G HN 1.668 nan 8.290 nan 0.000 0.493 156 T N -1.031 113.717 114.554 0.324 0.000 2.908 156 T HA 0.804 5.155 4.350 0.002 0.000 0.290 156 T C 0.590 175.436 174.700 0.243 0.000 1.034 156 T CA -0.190 62.035 62.100 0.209 0.000 1.010 156 T CB 2.040 70.996 68.868 0.145 0.000 1.068 156 T HN 0.935 nan 8.240 nan 0.000 0.481 157 G N -0.167 108.720 108.800 0.146 0.000 2.537 157 G HA2 0.444 4.405 3.960 0.002 0.000 0.297 157 G HA3 0.444 4.405 3.960 0.002 0.000 0.297 157 G C -1.129 173.859 174.900 0.147 0.000 1.310 157 G CA -0.992 44.195 45.100 0.145 0.000 1.027 157 G HN 0.802 nan 8.290 nan 0.000 0.505 158 Y N 0.645 120.981 120.300 0.060 0.000 2.677 158 Y HA 0.330 4.881 4.550 0.002 0.000 0.335 158 Y C 1.395 177.318 175.900 0.040 0.000 1.162 158 Y CA 0.825 58.956 58.100 0.053 0.000 1.483 158 Y CB 0.137 38.624 38.460 0.046 0.000 1.209 158 Y HN 1.121 nan 8.280 nan 0.000 0.528 159 G N 3.695 112.081 108.800 -0.690 0.000 2.187 159 G HA2 -0.032 3.929 3.960 0.002 0.000 0.261 159 G HA3 -0.032 3.929 3.960 0.002 0.000 0.261 159 G C -0.149 174.605 174.900 -0.244 0.000 1.000 159 G CA 0.345 45.075 45.100 -0.615 0.000 0.718 159 G HN 1.573 nan 8.290 nan 0.000 0.519 160 A N -0.936 121.810 122.820 -0.123 0.000 2.577 160 A HA 0.715 5.037 4.320 0.002 0.000 0.297 160 A C -0.644 176.943 177.584 0.006 0.000 1.060 160 A CA -0.564 51.448 52.037 -0.043 0.000 0.697 160 A CB 1.117 20.101 19.000 -0.025 0.000 1.281 160 A HN 0.720 nan 8.150 nan 0.000 0.402 161 I N 2.226 122.812 120.570 0.027 0.000 2.328 161 I HA 0.206 4.377 4.170 0.002 0.000 0.287 161 I C -0.117 176.013 176.117 0.023 0.000 1.012 161 I CA -0.358 60.973 61.300 0.051 0.000 1.195 161 I CB 1.287 39.349 38.000 0.104 0.000 1.350 161 I HN 0.841 nan 8.210 nan 0.000 0.464 162 D N 4.658 125.063 120.400 0.008 0.000 2.368 162 D HA 0.059 4.700 4.640 0.002 0.000 0.240 162 D C 1.657 177.935 176.300 -0.037 0.000 1.169 162 D CA -0.229 53.759 54.000 -0.019 0.000 0.906 162 D CB 0.987 41.769 40.800 -0.030 0.000 1.187 162 D HN 0.539 nan 8.370 nan 0.000 0.435 163 R N 1.754 122.221 120.500 -0.054 0.000 2.105 163 R HA -0.146 4.195 4.340 0.002 0.000 0.239 163 R C 1.555 177.794 176.300 -0.102 0.000 1.135 163 R CA 0.886 56.944 56.100 -0.069 0.000 0.967 163 R CB -0.547 29.712 30.300 -0.067 0.000 0.861 163 R HN 0.350 nan 8.270 nan 0.000 0.442 164 L N 1.676 122.823 121.223 -0.127 0.000 2.275 164 L HA -0.027 4.314 4.340 0.002 0.000 0.215 164 L C 2.039 178.778 176.870 -0.219 0.000 1.119 164 L CA 1.553 56.273 54.840 -0.201 0.000 0.790 164 L CB -0.582 41.350 42.059 -0.212 0.000 0.919 164 L HN 0.284 nan 8.230 nan 0.000 0.443 165 E N -1.220 118.905 120.200 -0.124 0.000 2.112 165 E HA -0.187 4.165 4.350 0.002 0.000 0.190 165 E C 2.044 178.610 176.600 -0.056 0.000 0.979 165 E CA 0.483 56.836 56.400 -0.078 0.000 0.814 165 E CB -0.119 29.581 29.700 -0.001 0.000 0.762 165 E HN 0.205 nan 8.360 nan 0.000 0.460 166 L N 1.896 123.097 121.223 -0.038 0.000 2.046 166 L HA -0.184 4.158 4.340 0.002 0.000 0.208 166 L C 2.146 178.982 176.870 -0.058 0.000 1.077 166 L CA 1.864 56.706 54.840 0.002 0.000 0.747 166 L CB -0.297 41.751 42.059 -0.018 0.000 0.896 166 L HN -0.090 nan 8.230 nan 0.000 0.432 167 K N -0.815 119.497 120.400 -0.147 0.000 2.057 167 K HA -0.162 4.160 4.320 0.002 0.000 0.207 167 K C 1.953 178.344 176.600 -0.347 0.000 1.049 167 K CA 1.380 57.518 56.287 -0.247 0.000 0.931 167 K CB -0.223 32.106 32.500 -0.285 0.000 0.714 167 K HN 0.437 nan 8.250 nan 0.000 0.440 168 A N 0.987 123.592 122.820 -0.359 0.000 2.015 168 A HA -0.066 4.255 4.320 0.002 0.000 0.219 168 A C 2.037 179.502 177.584 -0.198 0.000 1.163 168 A CA 0.965 52.789 52.037 -0.355 0.000 0.646 168 A CB -0.412 18.384 19.000 -0.339 0.000 0.806 168 A HN 0.301 nan 8.150 nan 0.000 0.448 169 L N -0.939 120.196 121.223 -0.146 0.000 2.056 169 L HA -0.182 4.159 4.340 0.002 0.000 0.207 169 L C 2.627 179.295 176.870 -0.337 0.000 1.078 169 L CA 1.784 56.569 54.840 -0.091 0.000 0.749 169 L CB -0.452 41.666 42.059 0.098 0.000 0.901 169 L HN 0.591 nan 8.230 nan 0.000 0.433 170 E N 0.133 119.954 120.200 -0.631 0.000 2.077 170 E HA -0.202 4.149 4.350 0.002 0.000 0.193 170 E C 2.221 178.381 176.600 -0.733 0.000 0.989 170 E CA 1.440 57.090 56.400 -1.251 0.000 0.800 170 E CB 0.121 29.159 29.700 -1.104 0.000 0.746 170 E HN 0.222 nan 8.360 nan 0.000 0.452 171 V N 1.248 120.885 119.914 -0.462 0.000 2.287 171 V HA -0.303 3.818 4.120 0.002 0.000 0.248 171 V C 2.465 178.418 176.094 -0.235 0.000 1.053 171 V CA 1.903 64.017 62.300 -0.310 0.000 1.027 171 V CB -0.857 30.848 31.823 -0.196 0.000 0.646 171 V HN 0.481 nan 8.190 nan 0.000 0.447 172 A N -0.079 122.628 122.820 -0.188 0.000 1.883 172 A HA -0.158 4.163 4.320 0.002 0.000 0.217 172 A C 2.428 179.911 177.584 -0.168 0.000 1.186 172 A CA 2.328 54.288 52.037 -0.128 0.000 0.624 172 A CB -0.869 18.085 19.000 -0.076 0.000 0.822 172 A HN 0.585 nan 8.150 nan 0.000 0.444 173 A N -0.349 122.331 122.820 -0.233 0.000 1.877 173 A HA -0.149 4.173 4.320 0.002 0.000 0.216 173 A C 2.247 179.691 177.584 -0.232 0.000 1.186 173 A CA 1.570 53.501 52.037 -0.177 0.000 0.620 173 A CB -0.471 18.463 19.000 -0.110 0.000 0.822 173 A HN 0.548 nan 8.150 nan 0.000 0.443 174 R N -0.950 119.291 120.500 -0.431 0.000 2.081 174 R HA -0.089 4.253 4.340 0.002 0.000 0.235 174 R C 2.289 178.453 176.300 -0.227 0.000 1.131 174 R CA 1.886 57.692 56.100 -0.489 0.000 0.960 174 R CB -0.769 29.077 30.300 -0.755 0.000 0.856 174 R HN 0.517 nan 8.270 nan 0.000 0.436 175 T N 0.001 114.446 114.554 -0.181 0.000 2.746 175 T HA -0.162 4.189 4.350 0.002 0.000 0.267 175 T C 1.906 176.555 174.700 -0.085 0.000 1.039 175 T CA 1.676 63.720 62.100 -0.093 0.000 1.142 175 T CB -0.220 68.611 68.868 -0.063 0.000 0.866 175 T HN 0.237 nan 8.240 nan 0.000 0.444 176 S N 0.605 116.237 115.700 -0.114 0.000 2.355 176 S HA -0.032 4.439 4.470 0.002 0.000 0.222 176 S C 2.072 176.617 174.600 -0.091 0.000 1.031 176 S CA 0.802 58.922 58.200 -0.134 0.000 0.993 176 S CB -0.514 62.607 63.200 -0.132 0.000 0.859 176 S HN 0.444 nan 8.310 nan 0.000 0.453 177 I N 1.472 122.013 120.570 -0.049 0.000 2.118 177 I HA -0.241 3.930 4.170 0.002 0.000 0.241 177 I C 2.264 178.398 176.117 0.027 0.000 1.070 177 I CA 1.481 62.789 61.300 0.014 0.000 1.327 177 I CB -0.406 37.648 38.000 0.090 0.000 1.034 177 I HN 0.330 nan 8.210 nan 0.000 0.405 178 L N -0.115 121.121 121.223 0.022 0.000 2.093 178 L HA -0.167 4.174 4.340 0.002 0.000 0.208 178 L C 2.561 179.466 176.870 0.059 0.000 1.085 178 L CA 1.921 56.790 54.840 0.048 0.000 0.755 178 L CB -0.820 41.263 42.059 0.040 0.000 0.904 178 L HN 0.468 nan 8.230 nan 0.000 0.435 179 T N -5.154 109.423 114.554 0.039 0.000 3.015 179 T HA 0.273 4.624 4.350 0.002 0.000 0.250 179 T C 1.482 176.242 174.700 0.100 0.000 1.057 179 T CA 0.525 62.688 62.100 0.106 0.000 1.066 179 T CB 0.886 69.830 68.868 0.126 0.000 0.959 179 T HN 0.397 nan 8.240 nan 0.000 0.488 180 G N 1.303 110.064 108.800 -0.065 0.000 2.176 180 G HA2 -0.296 3.665 3.960 0.002 0.000 0.253 180 G HA3 -0.296 3.665 3.960 0.002 0.000 0.253 180 G C 0.496 174.999 174.900 -0.662 0.000 0.979 180 G CA 0.049 45.042 45.100 -0.177 0.000 0.641 180 G HN 1.353 nan 8.290 nan 0.000 0.530 181 C N 0.516 119.306 119.300 -0.850 0.000 2.689 181 C HA 0.720 5.181 4.460 0.002 0.000 0.409 181 C C -0.816 173.808 174.990 -0.610 0.000 1.293 181 C CA -1.593 56.676 59.018 -1.248 0.000 2.136 181 C CB 1.158 28.487 27.740 -0.684 0.000 2.719 181 C HN 0.428 nan 8.230 nan 0.000 0.644 182 P HA 0.458 nan 4.420 nan 0.000 0.274 182 P C -0.781 176.413 177.300 -0.176 0.000 1.246 182 P CA -0.040 62.911 63.100 -0.249 0.000 0.795 182 P CB 0.581 32.180 31.700 -0.169 0.000 1.006 183 I N 0.729 121.222 120.570 -0.128 0.000 2.545 183 I HA 0.451 4.622 4.170 0.002 0.000 0.292 183 I C -0.217 175.849 176.117 -0.086 0.000 1.040 183 I CA -0.916 60.326 61.300 -0.096 0.000 1.068 183 I CB 2.187 40.141 38.000 -0.077 0.000 1.251 183 I HN 0.178 nan 8.210 nan 0.000 0.424 184 L N 6.859 128.033 121.223 -0.081 0.000 2.381 184 L HA 0.670 5.012 4.340 0.002 0.000 0.274 184 L C -1.410 175.427 176.870 -0.054 0.000 0.988 184 L CA -0.579 54.212 54.840 -0.082 0.000 0.824 184 L CB 1.814 43.807 42.059 -0.110 0.000 1.263 184 L HN 0.312 nan 8.230 nan 0.000 0.410 185 V N 3.628 123.517 119.914 -0.042 0.000 2.417 185 V HA 0.261 4.382 4.120 0.002 0.000 0.291 185 V C -0.318 175.788 176.094 0.019 0.000 1.024 185 V CA -0.628 61.677 62.300 0.009 0.000 0.861 185 V CB 1.288 33.120 31.823 0.016 0.000 0.985 185 V HN 0.827 nan 8.190 nan 0.000 0.436 186 H N 3.515 122.584 119.070 -0.002 0.000 2.767 186 H HA 0.466 5.023 4.556 0.002 0.000 0.316 186 H C 0.299 175.713 175.328 0.142 0.000 1.059 186 H CA 0.088 56.181 56.048 0.074 0.000 1.461 186 H CB 0.903 30.803 29.762 0.230 0.000 1.475 186 H HN 0.803 nan 8.280 nan 0.000 0.531 187 T N 2.191 116.590 114.554 -0.260 0.000 2.895 187 T HA 0.209 4.560 4.350 0.002 0.000 0.283 187 T C -0.067 174.447 174.700 -0.310 0.000 1.014 187 T CA -1.221 60.800 62.100 -0.130 0.000 1.037 187 T CB 1.766 70.627 68.868 -0.010 0.000 1.006 187 T HN 0.624 nan 8.240 nan 0.000 0.468 188 Q N 1.988 121.791 119.800 0.005 0.000 2.322 188 Q HA 0.446 4.787 4.340 0.002 0.000 0.256 188 Q C -0.023 176.082 176.000 0.175 0.000 0.960 188 Q CA -0.619 55.261 55.803 0.129 0.000 0.934 188 Q CB 0.001 28.925 28.738 0.310 0.000 1.200 188 Q HN 0.690 nan 8.270 nan 0.000 0.435 189 L N 3.930 125.223 121.223 0.118 0.000 4.367 189 L HA -0.256 4.085 4.340 0.002 0.000 0.424 189 L C 0.886 177.869 176.870 0.189 0.000 1.152 189 L CA 1.727 56.669 54.840 0.170 0.000 0.974 189 L CB -2.080 40.153 42.059 0.289 0.000 2.012 189 L HN 1.031 nan 8.230 nan 0.000 0.922 190 G N -1.719 107.171 108.800 0.151 0.000 2.147 190 G HA2 -0.257 3.705 3.960 0.002 0.000 0.244 190 G HA3 -0.257 3.705 3.960 0.002 0.000 0.244 190 G C 0.520 175.542 174.900 0.203 0.000 1.005 190 G CA 1.211 46.425 45.100 0.190 0.000 0.713 190 G HN 1.026 nan 8.290 nan 0.000 0.515 194 L N 1.211 122.456 121.223 0.036 0.000 2.042 194 L HA -0.089 4.252 4.340 0.002 0.000 0.210 194 L C 1.942 178.751 176.870 -0.101 0.000 1.076 194 L CA 3.181 57.995 54.840 -0.044 0.000 0.749 194 L CB -0.426 41.665 42.059 0.055 0.000 0.893 194 L HN 0.478 nan 8.230 nan 0.000 0.432 195 E N -0.983 119.145 120.200 -0.119 0.000 2.072 195 E HA -0.121 4.231 4.350 0.002 0.000 0.190 195 E C 2.244 178.542 176.600 -0.503 0.000 0.982 195 E CA 1.267 57.450 56.400 -0.363 0.000 0.803 195 E CB -0.572 28.978 29.700 -0.250 0.000 0.755 195 E HN 0.316 nan 8.360 nan 0.000 0.453 196 V N 1.367 121.169 119.914 -0.187 0.000 2.231 196 V HA -0.364 3.758 4.120 0.002 0.000 0.248 196 V C 2.254 178.304 176.094 -0.073 0.000 1.054 196 V CA 2.137 64.396 62.300 -0.069 0.000 1.015 196 V CB -1.006 30.816 31.823 -0.002 0.000 0.638 196 V HN 0.386 nan 8.190 nan 0.000 0.444 197 A N -0.414 122.353 122.820 -0.089 0.000 1.873 197 A HA -0.327 3.994 4.320 0.002 0.000 0.218 197 A C 2.251 179.796 177.584 -0.066 0.000 1.193 197 A CA 2.523 54.519 52.037 -0.069 0.000 0.629 197 A CB -0.584 18.364 19.000 -0.086 0.000 0.826 197 A HN 0.584 nan 8.150 nan 0.000 0.447 198 K N -1.272 119.048 120.400 -0.134 0.000 2.097 198 K HA -0.157 4.164 4.320 0.002 0.000 0.206 198 K C 1.893 178.474 176.600 -0.031 0.000 1.049 198 K CA 1.755 57.977 56.287 -0.108 0.000 0.933 198 K CB -0.368 32.043 32.500 -0.149 0.000 0.717 198 K HN 0.796 nan 8.250 nan 0.000 0.442 199 H N 0.268 119.335 119.070 -0.005 0.000 2.326 199 H HA -0.047 4.510 4.556 0.002 0.000 0.301 199 H C 2.135 177.514 175.328 0.085 0.000 1.081 199 H CA 0.999 57.032 56.048 -0.025 0.000 1.334 199 H CB 0.002 29.789 29.762 0.041 0.000 1.385 199 H HN 0.009 nan 8.280 nan 0.000 0.504 200 L N 0.347 121.735 121.223 0.275 0.000 2.012 200 L HA -0.218 4.123 4.340 0.002 0.000 0.210 200 L C 2.350 179.338 176.870 0.196 0.000 1.073 200 L CA 1.265 56.267 54.840 0.269 0.000 0.748 200 L CB -0.383 41.754 42.059 0.129 0.000 0.891 200 L HN 0.293 nan 8.230 nan 0.000 0.431 201 I N -0.215 120.416 120.570 0.101 0.000 2.226 201 I HA -0.221 3.950 4.170 0.002 0.000 0.245 201 I C 2.635 178.792 176.117 0.067 0.000 1.100 201 I CA 1.428 62.769 61.300 0.068 0.000 1.374 201 I CB -0.852 37.164 38.000 0.026 0.000 1.057 201 I HN 0.290 nan 8.210 nan 0.000 0.413 202 G N 0.484 109.301 108.800 0.028 0.000 2.475 202 G HA2 -0.275 3.686 3.960 0.002 0.000 0.220 202 G HA3 -0.275 3.686 3.960 0.002 0.000 0.220 202 G C 1.442 176.311 174.900 -0.052 0.000 1.125 202 G CA 0.703 45.770 45.100 -0.056 0.000 0.755 202 G HN 0.268 nan 8.290 nan 0.000 0.565 203 F N 0.510 120.520 119.950 0.100 0.000 2.558 203 F HA 0.299 4.827 4.527 0.002 0.000 0.298 203 F C 2.193 178.120 175.800 0.211 0.000 1.119 203 F CA 0.748 58.842 58.000 0.158 0.000 1.451 203 F CB 0.416 39.472 39.000 0.094 0.000 1.091 203 F HN 0.321 nan 8.300 nan 0.000 0.563 204 G N -0.652 108.316 108.800 0.280 0.000 2.205 204 G HA2 -0.014 3.947 3.960 0.002 0.000 0.180 204 G HA3 -0.014 3.947 3.960 0.002 0.000 0.180 204 G C 0.306 175.296 174.900 0.149 0.000 1.004 204 G CA -0.320 44.902 45.100 0.204 0.000 0.670 204 G HN 0.528 nan 8.290 nan 0.000 0.496 205 A N 0.038 122.941 122.820 0.139 0.000 2.386 205 A HA 0.598 4.919 4.320 0.002 0.000 0.248 205 A C 0.498 178.107 177.584 0.041 0.000 1.082 205 A CA 0.260 52.338 52.037 0.070 0.000 0.789 205 A CB 0.361 19.393 19.000 0.054 0.000 1.025 205 A HN 0.653 nan 8.150 nan 0.000 0.490 206 N N 1.838 120.544 118.700 0.010 0.000 2.411 206 N HA 0.239 4.980 4.740 0.002 0.000 0.259 206 N C -1.864 173.641 175.510 -0.008 0.000 1.103 206 N CA -2.208 50.842 53.050 -0.000 0.000 0.954 206 N CB 0.996 39.473 38.487 -0.017 0.000 1.085 206 N HN 0.172 nan 8.380 nan 0.000 0.485 207 P HA -0.145 nan 4.420 nan 0.000 0.218 207 P C 0.441 177.737 177.300 -0.006 0.000 1.146 207 P CA 1.234 64.335 63.100 0.001 0.000 0.820 207 P CB 0.298 32.005 31.700 0.013 0.000 0.778 208 D N -1.184 119.208 120.400 -0.013 0.000 2.310 208 D HA -0.109 4.532 4.640 0.002 0.000 0.212 208 D C 1.524 177.789 176.300 -0.059 0.000 0.965 208 D CA 0.825 54.806 54.000 -0.032 0.000 0.879 208 D CB 0.014 40.795 40.800 -0.032 0.000 0.921 208 D HN -0.025 nan 8.370 nan 0.000 0.510 209 K N -0.288 120.073 120.400 -0.064 0.000 2.358 209 K HA 0.213 4.534 4.320 0.002 0.000 0.197 209 K C 0.066 176.614 176.600 -0.087 0.000 1.025 209 K CA -0.024 56.207 56.287 -0.092 0.000 1.104 209 K CB 1.045 33.475 32.500 -0.116 0.000 0.855 209 K HN 0.245 nan 8.250 nan 0.000 0.531 210 I N 1.853 122.383 120.570 -0.066 0.000 2.336 210 I HA 0.169 4.340 4.170 0.002 0.000 0.292 210 I C -0.071 176.000 176.117 -0.076 0.000 0.991 210 I CA -0.464 60.797 61.300 -0.064 0.000 1.227 210 I CB 1.263 39.237 38.000 -0.044 0.000 1.366 210 I HN -0.152 nan 8.210 nan 0.000 0.466 211 Q N 6.039 125.785 119.800 -0.090 0.000 2.309 211 Q HA 0.664 5.005 4.340 0.002 0.000 0.264 211 Q C -1.082 174.843 176.000 -0.124 0.000 1.008 211 Q CA -0.733 55.001 55.803 -0.115 0.000 0.853 211 Q CB 3.231 31.900 28.738 -0.116 0.000 1.314 211 Q HN 0.550 nan 8.270 nan 0.000 0.448 212 I N 1.118 121.587 120.570 -0.169 0.000 2.436 212 I HA 0.318 4.489 4.170 0.002 0.000 0.289 212 I C -0.297 175.661 176.117 -0.265 0.000 1.010 212 I CA -0.474 60.720 61.300 -0.178 0.000 1.098 212 I CB 2.076 39.982 38.000 -0.156 0.000 1.266 212 I HN 0.454 nan 8.210 nan 0.000 0.434 213 S N 3.770 119.289 115.700 -0.303 0.000 2.646 213 S HA 0.391 4.863 4.470 0.002 0.000 0.276 213 S C 0.260 174.538 174.600 -0.537 0.000 1.222 213 S CA -0.185 57.705 58.200 -0.516 0.000 1.014 213 S CB 0.408 63.172 63.200 -0.726 0.000 0.991 213 S HN 0.805 nan 8.310 nan 0.000 0.533 214 H N -0.097 118.879 119.070 -0.156 0.000 3.109 214 H HA -0.109 4.448 4.556 0.002 0.000 0.245 214 H C 0.670 175.987 175.328 -0.019 0.000 1.187 214 H CA 0.230 56.207 56.048 -0.118 0.000 1.136 214 H CB -1.803 27.844 29.762 -0.191 0.000 1.243 214 H HN 0.344 nan 8.280 nan 0.000 0.328 215 L N 1.469 122.725 121.223 0.056 0.000 2.265 215 L HA -0.119 4.222 4.340 0.002 0.000 0.215 215 L C 2.216 179.314 176.870 0.379 0.000 1.117 215 L CA 1.976 56.923 54.840 0.179 0.000 0.782 215 L CB -0.631 41.377 42.059 -0.084 0.000 0.914 215 L HN 0.535 nan 8.230 nan 0.000 0.441 216 N N 0.848 119.775 118.700 0.378 0.000 2.272 216 N HA -0.252 4.489 4.740 0.002 0.000 0.185 216 N C 1.275 176.913 175.510 0.212 0.000 1.014 216 N CA 1.068 54.287 53.050 0.282 0.000 0.870 216 N CB -0.335 38.257 38.487 0.176 0.000 0.975 216 N HN 0.369 nan 8.380 nan 0.000 0.433 217 K N -0.041 120.487 120.400 0.212 0.000 2.487 217 K HA 0.068 4.389 4.320 0.002 0.000 0.192 217 K C 0.101 176.882 176.600 0.301 0.000 1.027 217 K CA -0.003 56.449 56.287 0.274 0.000 1.054 217 K CB 0.053 32.594 32.500 0.068 0.000 0.824 217 K HN 0.072 nan 8.250 nan 0.000 0.510 218 N N 1.136 119.977 118.700 0.236 0.000 2.790 218 N HA 0.125 4.866 4.740 0.002 0.000 0.256 218 N C -2.863 172.690 175.510 0.072 0.000 1.409 218 N CA -2.268 50.886 53.050 0.174 0.000 0.799 218 N CB 1.011 39.637 38.487 0.232 0.000 1.170 218 N HN -0.190 nan 8.380 nan 0.000 0.507 219 P HA 0.190 nan 4.420 nan 0.000 0.237 219 P C -1.011 176.048 177.300 -0.401 0.000 1.788 219 P CA 0.078 62.997 63.100 -0.302 0.000 1.061 219 P CB -0.094 31.280 31.700 -0.543 0.000 1.967 220 D N 2.508 122.574 120.400 -0.557 0.000 2.454 220 D HA 0.063 4.704 4.640 0.002 0.000 0.247 220 D C 1.237 177.085 176.300 -0.753 0.000 1.129 220 D CA -0.480 53.259 54.000 -0.434 0.000 0.877 220 D CB 1.248 41.959 40.800 -0.148 0.000 1.082 220 D HN 0.090 nan 8.370 nan 0.000 0.537 221 K N 2.621 122.563 120.400 -0.764 0.000 2.097 221 K HA -0.201 4.120 4.320 0.002 0.000 0.206 221 K C 0.859 177.178 176.600 -0.468 0.000 1.049 221 K CA 1.076 56.905 56.287 -0.764 0.000 0.933 221 K CB -0.317 31.545 32.500 -1.064 0.000 0.717 221 K HN 0.305 nan 8.250 nan 0.000 0.442 222 Y N 0.228 120.396 120.300 -0.220 0.000 2.200 222 Y HA -0.188 4.363 4.550 0.001 0.000 0.290 222 Y C 2.566 178.513 175.900 0.079 0.000 1.137 222 Y CA 1.161 59.241 58.100 -0.032 0.000 1.163 222 Y CB -0.942 37.489 38.460 -0.048 0.000 0.988 222 Y HN 0.086 nan 8.280 nan 0.000 0.518 223 Y N -0.358 119.982 120.300 0.067 0.000 2.128 223 Y HA -0.340 4.211 4.550 0.001 0.000 0.284 223 Y C 2.137 178.149 175.900 0.187 0.000 1.154 223 Y CA 1.243 59.392 58.100 0.081 0.000 1.149 223 Y CB -0.962 37.520 38.460 0.036 0.000 0.976 223 Y HN 0.086 nan 8.280 nan 0.000 0.505 224 Y N 0.715 121.039 120.300 0.040 0.000 2.114 224 Y HA -0.271 4.281 4.550 0.003 0.000 0.282 224 Y C 2.716 178.595 175.900 -0.035 0.000 1.165 224 Y CA 1.493 59.580 58.100 -0.022 0.000 1.148 224 Y CB -1.347 37.196 38.460 0.138 0.000 0.972 224 Y HN 0.355 nan 8.280 nan 0.000 0.504 225 E N 0.512 120.855 120.200 0.238 0.000 2.051 225 E HA -0.251 4.100 4.350 0.002 0.000 0.192 225 E C 2.340 178.977 176.600 0.061 0.000 0.991 225 E CA 1.503 58.000 56.400 0.161 0.000 0.799 225 E CB -0.113 29.746 29.700 0.266 0.000 0.748 225 E HN 0.400 nan 8.360 nan 0.000 0.449 226 K N 0.147 120.587 120.400 0.066 0.000 2.020 226 K HA -0.175 4.147 4.320 0.002 0.000 0.212 226 K C 2.106 178.664 176.600 -0.072 0.000 1.050 226 K CA 1.756 58.053 56.287 0.017 0.000 0.929 226 K CB -0.122 32.417 32.500 0.065 0.000 0.714 226 K HN 0.056 nan 8.250 nan 0.000 0.443 227 V N 1.529 121.338 119.914 -0.175 0.000 2.287 227 V HA -0.283 3.838 4.120 0.002 0.000 0.248 227 V C 2.312 178.313 176.094 -0.155 0.000 1.053 227 V CA 1.991 64.162 62.300 -0.216 0.000 1.027 227 V CB -0.362 31.252 31.823 -0.349 0.000 0.646 227 V HN 0.336 nan 8.190 nan 0.000 0.447 228 I N -0.534 119.949 120.570 -0.145 0.000 2.179 228 I HA -0.265 3.906 4.170 0.002 0.000 0.242 228 I C 2.518 178.499 176.117 -0.227 0.000 1.088 228 I CA 1.734 62.912 61.300 -0.204 0.000 1.357 228 I CB -0.382 37.492 38.000 -0.210 0.000 1.051 228 I HN 0.246 nan 8.210 nan 0.000 0.409 229 K N 0.294 120.606 120.400 -0.146 0.000 2.217 229 K HA -0.107 4.215 4.320 0.002 0.000 0.202 229 K C 1.820 178.368 176.600 -0.086 0.000 1.051 229 K CA 1.007 57.225 56.287 -0.116 0.000 0.952 229 K CB 0.009 32.474 32.500 -0.059 0.000 0.736 229 K HN 0.387 nan 8.250 nan 0.000 0.453 230 E N -0.487 119.668 120.200 -0.075 0.000 2.318 230 E HA -0.059 4.293 4.350 0.002 0.000 0.193 230 E C 1.509 178.075 176.600 -0.057 0.000 0.998 230 E CA 1.329 57.697 56.400 -0.053 0.000 0.859 230 E CB 0.516 30.191 29.700 -0.040 0.000 0.812 230 E HN 0.359 nan 8.360 nan 0.000 0.492 231 T N -4.699 109.810 114.554 -0.075 0.000 2.966 231 T HA 0.270 4.621 4.350 0.002 0.000 0.254 231 T C 1.538 176.210 174.700 -0.048 0.000 0.961 231 T CA 0.495 62.560 62.100 -0.058 0.000 0.915 231 T CB 0.936 69.764 68.868 -0.065 0.000 1.186 231 T HN 0.168 nan 8.240 nan 0.000 0.505 232 G N 1.708 110.457 108.800 -0.085 0.000 2.162 232 G HA2 -0.243 3.718 3.960 0.002 0.000 0.260 232 G HA3 -0.243 3.718 3.960 0.002 0.000 0.260 232 G C 0.357 175.313 174.900 0.094 0.000 0.976 232 G CA 0.616 45.696 45.100 -0.034 0.000 0.655 232 G HN 1.566 nan 8.290 nan 0.000 0.533 233 V N -2.337 117.592 119.914 0.024 0.000 3.641 233 V HA 0.863 4.984 4.120 0.002 0.000 0.286 233 V C 0.635 176.790 176.094 0.102 0.000 1.027 233 V CA 0.383 62.705 62.300 0.036 0.000 1.032 233 V CB 1.132 32.931 31.823 -0.039 0.000 1.238 233 V HN 0.422 nan 8.190 nan 0.000 0.439 234 T N 2.317 116.867 114.554 -0.006 0.000 2.807 234 T HA 0.599 4.950 4.350 0.002 0.000 0.279 234 T C -0.380 174.212 174.700 -0.180 0.000 0.993 234 T CA -0.340 61.728 62.100 -0.053 0.000 0.970 234 T CB 1.021 69.833 68.868 -0.093 0.000 0.950 234 T HN 0.628 nan 8.240 nan 0.000 0.441 235 L N 2.436 123.488 121.223 -0.285 0.000 2.261 235 L HA 0.380 4.721 4.340 0.002 0.000 0.289 235 L C 0.457 176.915 176.870 -0.686 0.000 1.059 235 L CA -0.753 53.737 54.840 -0.583 0.000 0.816 235 L CB 0.656 42.191 42.059 -0.874 0.000 1.191 235 L HN 0.695 nan 8.230 nan 0.000 0.431 236 C N 5.530 124.511 119.300 -0.531 0.000 2.256 236 C HA 0.428 4.890 4.460 0.002 0.000 0.333 236 C C 0.165 174.905 174.990 -0.416 0.000 1.183 236 C CA -0.699 58.094 59.018 -0.374 0.000 1.692 236 C CB -1.379 26.241 27.740 -0.200 0.000 2.274 236 C HN 0.493 nan 8.230 nan 0.000 0.509 237 F N 5.936 125.808 119.950 -0.129 0.000 2.394 237 F HA 0.386 4.915 4.527 0.002 0.000 0.340 237 F C 1.000 176.718 175.800 -0.136 0.000 1.105 237 F CA -0.223 57.694 58.000 -0.137 0.000 1.124 237 F CB 0.830 39.755 39.000 -0.127 0.000 1.145 237 F HN 0.623 nan 8.300 nan 0.000 0.505 238 D N 0.090 120.532 120.400 0.069 0.000 2.589 238 D HA 0.663 5.304 4.640 0.002 0.000 0.268 238 D C 0.793 177.037 176.300 -0.093 0.000 1.182 238 D CA -0.332 53.638 54.000 -0.050 0.000 1.087 238 D CB 1.539 42.292 40.800 -0.078 0.000 1.186 238 D HN 0.647 nan 8.370 nan 0.000 0.620 239 G N -1.507 107.189 108.800 -0.173 0.000 2.545 239 G HA2 -0.118 3.843 3.960 0.002 0.000 0.195 239 G HA3 -0.118 3.843 3.960 0.002 0.000 0.195 239 G C -2.510 172.243 174.900 -0.244 0.000 1.009 239 G CA -0.458 44.541 45.100 -0.168 0.000 0.703 239 G HN 0.511 nan 8.290 nan 0.000 0.479 240 P HA 0.381 nan 4.420 nan 0.000 0.266 240 P C 0.165 177.315 177.300 -0.251 0.000 1.195 240 P CA 1.375 64.284 63.100 -0.318 0.000 0.768 240 P CB 0.545 32.037 31.700 -0.348 0.000 0.838 241 D N 2.123 122.397 120.400 -0.211 0.000 2.689 241 D HA -0.188 4.453 4.640 0.002 0.000 0.237 241 D C -0.574 175.552 176.300 -0.290 0.000 1.148 241 D CA 0.744 54.527 54.000 -0.361 0.000 0.656 241 D CB -0.672 39.651 40.800 -0.794 0.000 1.050 241 D HN 0.241 nan 8.370 nan 0.000 0.426 242 R N 0.449 120.857 120.500 -0.153 0.000 2.738 242 R HA 0.237 4.578 4.340 0.002 0.000 0.280 242 R C 1.165 177.484 176.300 0.031 0.000 1.456 242 R CA -0.384 55.669 56.100 -0.078 0.000 1.612 242 R CB 0.297 30.579 30.300 -0.030 0.000 1.286 242 R HN 0.108 nan 8.270 nan 0.000 0.660 243 V N 1.283 121.186 119.914 -0.019 0.000 2.490 243 V HA -0.287 3.834 4.120 0.002 0.000 0.250 243 V C 2.335 178.382 176.094 -0.078 0.000 1.061 243 V CA 2.074 64.367 62.300 -0.012 0.000 1.064 243 V CB -0.303 31.517 31.823 -0.005 0.000 0.670 243 V HN 0.488 nan 8.190 nan 0.000 0.461 244 K N -0.848 119.466 120.400 -0.144 0.000 2.360 244 K HA -0.202 4.119 4.320 0.002 0.000 0.201 244 K C 1.784 178.083 176.600 -0.501 0.000 1.046 244 K CA 1.869 57.974 56.287 -0.304 0.000 0.940 244 K CB -0.382 31.904 32.500 -0.356 0.000 0.748 244 K HN 0.481 nan 8.250 nan 0.000 0.465 245 Y N -0.466 119.710 120.300 -0.208 0.000 2.259 245 Y HA 0.211 4.762 4.550 0.002 0.000 0.285 245 Y C 0.470 175.929 175.900 -0.735 0.000 1.130 245 Y CA 0.275 58.130 58.100 -0.409 0.000 1.144 245 Y CB 0.287 38.642 38.460 -0.175 0.000 1.093 245 Y HN -0.122 nan 8.280 nan 0.000 0.507 246 Y N -0.670 119.731 120.300 0.168 0.000 2.581 246 Y HA 0.386 4.937 4.550 0.002 0.000 0.337 246 Y C -2.564 173.377 175.900 0.068 0.000 1.108 246 Y CA -2.774 55.383 58.100 0.096 0.000 1.033 246 Y CB 1.716 40.233 38.460 0.095 0.000 1.318 246 Y HN -0.191 nan 8.280 nan 0.000 0.459 247 P HA 0.099 nan 4.420 nan 0.000 0.277 247 P C -0.360 177.039 177.300 0.165 0.000 1.240 247 P CA -0.079 63.113 63.100 0.154 0.000 0.798 247 P CB 1.396 33.171 31.700 0.125 0.000 0.979 248 D N 0.561 121.065 120.400 0.174 0.000 2.158 248 D HA -0.163 4.478 4.640 0.002 0.000 0.197 248 D C 1.981 178.431 176.300 0.249 0.000 0.995 248 D CA 1.994 56.155 54.000 0.267 0.000 0.846 248 D CB -0.550 40.457 40.800 0.345 0.000 0.941 248 D HN 0.436 nan 8.370 nan 0.000 0.456 249 S N 0.073 115.858 115.700 0.142 0.000 2.400 249 S HA -0.165 4.306 4.470 0.002 0.000 0.232 249 S C 1.940 176.576 174.600 0.060 0.000 1.025 249 S CA 0.574 58.820 58.200 0.076 0.000 0.993 249 S CB -0.502 62.727 63.200 0.048 0.000 0.808 249 S HN 0.208 nan 8.310 nan 0.000 0.478 250 L N 1.052 122.318 121.223 0.071 0.000 2.027 250 L HA 0.169 4.510 4.340 0.002 0.000 0.206 250 L C 2.258 179.125 176.870 -0.005 0.000 1.074 250 L CA 1.374 56.223 54.840 0.014 0.000 0.745 250 L CB -1.015 41.043 42.059 -0.001 0.000 0.898 250 L HN 0.362 nan 8.230 nan 0.000 0.433 251 L N 0.107 121.355 121.223 0.040 0.000 2.012 251 L HA -0.161 4.180 4.340 0.002 0.000 0.210 251 L C 2.530 179.425 176.870 0.042 0.000 1.073 251 L CA 2.248 57.092 54.840 0.006 0.000 0.748 251 L CB -1.301 40.789 42.059 0.052 0.000 0.891 251 L HN 0.306 nan 8.230 nan 0.000 0.431 252 A N -0.785 122.105 122.820 0.117 0.000 1.883 252 A HA -0.256 4.065 4.320 0.002 0.000 0.217 252 A C 2.171 179.730 177.584 -0.042 0.000 1.186 252 A CA 2.015 54.031 52.037 -0.036 0.000 0.624 252 A CB -0.731 18.171 19.000 -0.164 0.000 0.822 252 A HN 0.643 nan 8.150 nan 0.000 0.444 253 E N -0.357 119.827 120.200 -0.026 0.000 2.106 253 E HA -0.158 4.193 4.350 0.002 0.000 0.192 253 E C 1.695 178.297 176.600 0.003 0.000 0.984 253 E CA 0.988 57.377 56.400 -0.019 0.000 0.806 253 E CB -0.207 29.477 29.700 -0.027 0.000 0.750 253 E HN 0.535 nan 8.360 nan 0.000 0.458 254 N N 0.873 119.563 118.700 -0.016 0.000 2.188 254 N HA -0.077 4.664 4.740 0.002 0.000 0.184 254 N C 1.861 177.431 175.510 0.100 0.000 1.018 254 N CA 0.765 53.832 53.050 0.028 0.000 0.858 254 N CB -0.064 38.439 38.487 0.026 0.000 0.989 254 N HN 0.190 nan 8.380 nan 0.000 0.426 255 I N 0.859 121.424 120.570 -0.008 0.000 2.252 255 I HA -0.239 3.933 4.170 0.002 0.000 0.245 255 I C 2.298 178.445 176.117 0.050 0.000 1.102 255 I CA 0.904 62.211 61.300 0.011 0.000 1.385 255 I CB -0.103 37.877 38.000 -0.033 0.000 1.064 255 I HN 0.030 nan 8.210 nan 0.000 0.414 256 K N 1.038 121.455 120.400 0.027 0.000 2.063 256 K HA -0.284 4.037 4.320 0.002 0.000 0.208 256 K C 2.164 178.791 176.600 0.045 0.000 1.048 256 K CA 1.837 58.137 56.287 0.021 0.000 0.928 256 K CB -0.801 31.702 32.500 0.005 0.000 0.713 256 K HN 0.301 nan 8.250 nan 0.000 0.442 257 Y N 0.844 121.126 120.300 -0.029 0.000 2.097 257 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 257 Y C 1.701 177.600 175.900 -0.000 0.000 1.152 257 Y CA 2.125 60.204 58.100 -0.035 0.000 1.136 257 Y CB -0.301 38.110 38.460 -0.083 0.000 0.975 257 Y HN 0.046 nan 8.280 nan 0.000 0.498 258 L N -1.188 120.081 121.223 0.075 0.000 2.042 258 L HA -0.251 4.090 4.340 0.002 0.000 0.210 258 L C 2.385 179.221 176.870 -0.057 0.000 1.076 258 L CA 1.301 56.152 54.840 0.018 0.000 0.749 258 L CB -0.899 41.270 42.059 0.184 0.000 0.893 258 L HN 0.141 nan 8.230 nan 0.000 0.432 259 V N -0.146 119.757 119.914 -0.019 0.000 2.287 259 V HA -0.309 3.813 4.120 0.002 0.000 0.248 259 V C 2.076 178.129 176.094 -0.068 0.000 1.053 259 V CA 1.995 64.283 62.300 -0.020 0.000 1.027 259 V CB -0.549 31.273 31.823 -0.001 0.000 0.646 259 V HN 0.439 nan 8.190 nan 0.000 0.447 260 D N -0.187 120.143 120.400 -0.117 0.000 2.218 260 D HA -0.108 4.533 4.640 0.002 0.000 0.204 260 D C 1.932 178.121 176.300 -0.185 0.000 0.976 260 D CA 0.857 54.773 54.000 -0.139 0.000 0.853 260 D CB -0.179 40.532 40.800 -0.149 0.000 0.939 260 D HN 0.309 nan 8.370 nan 0.000 0.481 261 K N -0.316 119.920 120.400 -0.273 0.000 2.458 261 K HA 0.204 4.525 4.320 0.002 0.000 0.194 261 K C 1.118 177.650 176.600 -0.113 0.000 1.024 261 K CA 0.328 56.474 56.287 -0.236 0.000 1.108 261 K CB 0.393 32.686 32.500 -0.345 0.000 0.846 261 K HN 0.158 nan 8.250 nan 0.000 0.518 262 G N 1.324 110.080 108.800 -0.074 0.000 2.137 262 G HA2 -0.230 3.731 3.960 0.002 0.000 0.237 262 G HA3 -0.230 3.731 3.960 0.002 0.000 0.237 262 G C 0.384 175.292 174.900 0.012 0.000 1.002 262 G CA 0.045 45.130 45.100 -0.024 0.000 0.702 262 G HN 0.346 nan 8.290 nan 0.000 0.515 263 L N 0.649 121.882 121.223 0.017 0.000 2.965 263 L HA 0.194 4.535 4.340 0.002 0.000 0.254 263 L C 2.468 179.418 176.870 0.134 0.000 1.220 263 L CA 0.557 55.444 54.840 0.078 0.000 1.023 263 L CB 0.164 42.241 42.059 0.030 0.000 1.355 263 L HN 0.568 nan 8.230 nan 0.000 0.545 264 Q N 0.161 120.015 119.800 0.090 0.000 2.364 264 Q HA -0.131 4.211 4.340 0.002 0.000 0.207 264 Q C 1.072 177.109 176.000 0.061 0.000 0.970 264 Q CA 0.866 56.715 55.803 0.077 0.000 0.888 264 Q CB 0.008 28.777 28.738 0.053 0.000 0.951 264 Q HN 0.265 nan 8.270 nan 0.000 0.469 265 K N 0.379 120.813 120.400 0.056 0.000 2.525 265 K HA -0.003 4.318 4.320 0.002 0.000 0.192 265 K C 0.459 176.895 176.600 -0.273 0.000 1.029 265 K CA 0.466 56.701 56.287 -0.086 0.000 1.029 265 K CB 0.205 32.627 32.500 -0.129 0.000 0.814 265 K HN 0.485 nan 8.250 nan 0.000 0.503 266 H N -0.432 118.627 119.070 -0.018 0.000 2.512 266 H HA 0.314 4.872 4.556 0.002 0.000 0.276 266 H C -0.228 175.057 175.328 -0.072 0.000 1.126 266 H CA -0.140 55.879 56.048 -0.048 0.000 1.060 266 H CB 0.498 30.232 29.762 -0.048 0.000 1.646 266 H HN -0.025 nan 8.280 nan 0.000 0.571 267 I N 1.730 122.309 120.570 0.016 0.000 2.466 267 I HA 0.162 4.333 4.170 0.002 0.000 0.289 267 I C 0.232 176.341 176.117 -0.014 0.000 1.026 267 I CA -0.630 60.678 61.300 0.013 0.000 1.078 267 I CB 2.191 40.284 38.000 0.156 0.000 1.249 267 I HN 0.005 nan 8.210 nan 0.000 0.429 268 T N 3.869 118.385 114.554 -0.063 0.000 2.940 268 T HA 0.792 5.143 4.350 0.002 0.000 0.288 268 T C -0.564 174.151 174.700 0.024 0.000 1.045 268 T CA -0.867 61.216 62.100 -0.030 0.000 1.018 268 T CB 2.047 70.876 68.868 -0.064 0.000 1.151 268 T HN 0.351 nan 8.240 nan 0.000 0.529 269 L N 1.048 122.292 121.223 0.034 0.000 2.323 269 L HA 0.824 5.165 4.340 0.002 0.000 0.265 269 L C -0.310 176.566 176.870 0.010 0.000 1.012 269 L CA -0.843 54.028 54.840 0.052 0.000 0.820 269 L CB 2.325 44.425 42.059 0.069 0.000 1.334 269 L HN 1.175 nan 8.230 nan 0.000 0.427 270 S N 0.366 116.056 115.700 -0.016 0.000 2.587 270 S HA 0.456 4.927 4.470 0.002 0.000 0.269 270 S C -0.487 174.067 174.600 -0.077 0.000 1.154 270 S CA -0.851 57.328 58.200 -0.037 0.000 0.824 270 S CB 1.548 64.744 63.200 -0.006 0.000 1.118 270 S HN 0.325 nan 8.310 nan 0.000 0.462 271 L N 1.022 122.194 121.223 -0.085 0.000 2.470 271 L HA 0.365 4.707 4.340 0.002 0.000 0.219 271 L C 0.795 177.621 176.870 -0.072 0.000 1.071 271 L CA 1.441 56.221 54.840 -0.099 0.000 0.850 271 L CB -1.535 40.476 42.059 -0.081 0.000 1.040 271 L HN 1.147 nan 8.230 nan 0.000 0.475 272 D N 1.464 121.854 120.400 -0.017 0.000 2.689 272 D HA -0.212 4.429 4.640 0.002 0.000 0.237 272 D C 0.582 177.004 176.300 0.204 0.000 1.148 272 D CA 0.767 54.834 54.000 0.112 0.000 0.656 272 D CB -0.617 40.159 40.800 -0.039 0.000 1.050 272 D HN 0.300 nan 8.370 nan 0.000 0.426 273 A N 0.710 123.622 122.820 0.153 0.000 3.048 273 A HA 0.558 4.879 4.320 0.002 0.000 0.264 273 A C 1.569 179.272 177.584 0.198 0.000 1.796 273 A CA 0.348 52.501 52.037 0.192 0.000 1.445 273 A CB -0.282 18.756 19.000 0.062 0.000 1.074 273 A HN 0.535 nan 8.150 nan 0.000 0.621 274 G N 0.478 109.411 108.800 0.222 0.000 3.502 274 G HA2 0.322 4.284 3.960 0.002 0.000 0.267 274 G HA3 0.322 4.284 3.960 0.002 0.000 0.267 274 G C 0.508 175.299 174.900 -0.182 0.000 1.090 274 G CA -0.340 44.731 45.100 -0.048 0.000 0.795 274 G HN 0.542 nan 8.290 nan 0.000 0.535 275 R N -0.567 119.685 120.500 -0.413 0.000 2.750 275 R HA 0.428 4.769 4.340 0.002 0.000 0.281 275 R C 0.632 176.561 176.300 -0.620 0.000 0.972 275 R CA -0.893 54.725 56.100 -0.803 0.000 0.912 275 R CB 1.979 31.440 30.300 -1.398 0.000 1.187 275 R HN 0.052 nan 8.270 nan 0.000 0.464 276 I N 1.854 122.093 120.570 -0.552 0.000 2.335 276 I HA -0.230 3.941 4.170 0.002 0.000 0.251 276 I C 1.024 177.004 176.117 -0.227 0.000 1.129 276 I CA 1.508 62.542 61.300 -0.444 0.000 1.402 276 I CB 0.239 38.039 38.000 -0.334 0.000 1.069 276 I HN 0.538 nan 8.210 nan 0.000 0.424 277 L N -0.141 120.924 121.223 -0.263 0.000 2.612 277 L HA -0.059 4.283 4.340 0.002 0.000 0.230 277 L C 0.865 177.818 176.870 0.138 0.000 1.140 277 L CA -0.087 54.709 54.840 -0.074 0.000 0.896 277 L CB -0.357 41.644 42.059 -0.096 0.000 1.065 277 L HN 0.269 nan 8.230 nan 0.000 0.447 278 Y N 0.176 120.425 120.300 -0.085 0.000 2.461 278 Y HA 0.264 4.815 4.550 0.002 0.000 0.277 278 Y C 0.649 176.556 175.900 0.012 0.000 1.182 278 Y CA -0.467 57.600 58.100 -0.055 0.000 1.276 278 Y CB -0.242 38.167 38.460 -0.085 0.000 1.087 278 Y HN 0.292 nan 8.280 nan 0.000 0.519 279 Q N -0.798 119.131 119.800 0.215 0.000 2.389 279 Q HA 0.338 4.679 4.340 0.002 0.000 0.277 279 Q C 0.794 176.926 176.000 0.220 0.000 1.082 279 Q CA -0.711 55.236 55.803 0.241 0.000 0.810 279 Q CB 2.770 31.714 28.738 0.345 0.000 1.374 279 Q HN 0.053 nan 8.270 nan 0.000 0.422 280 R N 1.331 121.953 120.500 0.204 0.000 2.066 280 R HA -0.094 4.247 4.340 0.002 0.000 0.232 280 R C 1.180 177.560 176.300 0.132 0.000 1.131 280 R CA 1.644 57.833 56.100 0.149 0.000 0.955 280 R CB 0.175 30.576 30.300 0.168 0.000 0.851 280 R HN 0.626 nan 8.270 nan 0.000 0.432 281 N N -0.513 118.276 118.700 0.148 0.000 2.171 281 N HA -0.150 4.591 4.740 0.002 0.000 0.184 281 N C 1.646 177.196 175.510 0.068 0.000 1.021 281 N CA 1.059 54.158 53.050 0.083 0.000 0.854 281 N CB -0.214 38.304 38.487 0.053 0.000 0.994 281 N HN 0.223 nan 8.380 nan 0.000 0.426 282 Y N 1.609 121.964 120.300 0.091 0.000 2.165 282 Y HA -0.133 4.419 4.550 0.002 0.000 0.286 282 Y C 2.621 178.541 175.900 0.033 0.000 1.155 282 Y CA 1.479 59.618 58.100 0.065 0.000 1.164 282 Y CB -0.855 37.645 38.460 0.068 0.000 0.978 282 Y HN 0.076 nan 8.280 nan 0.000 0.513 283 G N -0.422 108.496 108.800 0.196 0.000 2.440 283 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 283 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 283 G C 1.574 176.512 174.900 0.064 0.000 1.154 283 G CA 0.943 46.101 45.100 0.097 0.000 0.767 283 G HN 0.226 nan 8.290 nan 0.000 0.552 284 L N 1.743 123.001 121.223 0.059 0.000 2.042 284 L HA -0.096 4.246 4.340 0.002 0.000 0.210 284 L C 3.312 180.204 176.870 0.036 0.000 1.076 284 L CA 2.275 57.137 54.840 0.036 0.000 0.749 284 L CB -1.469 40.608 42.059 0.030 0.000 0.893 284 L HN 0.500 nan 8.230 nan 0.000 0.432 285 T N -3.312 111.272 114.554 0.051 0.000 2.881 285 T HA -0.154 4.197 4.350 0.002 0.000 0.270 285 T C 1.376 176.107 174.700 0.052 0.000 1.068 285 T CA 0.818 62.947 62.100 0.049 0.000 1.131 285 T CB -0.172 68.735 68.868 0.065 0.000 0.871 285 T HN 0.150 nan 8.240 nan 0.000 0.479 286 K N 1.279 121.713 120.400 0.056 0.000 2.500 286 K HA 0.362 4.683 4.320 0.002 0.000 0.206 286 K C 1.315 177.926 176.600 0.018 0.000 1.034 286 K CA 0.342 56.649 56.287 0.034 0.000 1.179 286 K CB -0.120 32.397 32.500 0.028 0.000 0.884 286 K HN 0.558 nan 8.250 nan 0.000 0.493 287 G N 1.948 110.758 108.800 0.017 0.000 2.221 287 G HA2 -0.314 3.648 3.960 0.002 0.000 0.265 287 G HA3 -0.314 3.648 3.960 0.002 0.000 0.265 287 G C -0.382 174.518 174.900 0.001 0.000 1.041 287 G CA 0.397 45.502 45.100 0.008 0.000 0.807 287 G HN 0.359 nan 8.290 nan 0.000 0.502 288 K N -0.801 119.599 120.400 -0.000 0.000 2.469 288 K HA 0.518 4.839 4.320 0.002 0.000 0.254 288 K C -0.196 176.388 176.600 -0.027 0.000 0.939 288 K CA -0.808 55.470 56.287 -0.015 0.000 0.812 288 K CB 1.927 34.416 32.500 -0.017 0.000 1.301 288 K HN 0.174 nan 8.250 nan 0.000 0.433 289 Q N 2.047 121.814 119.800 -0.055 0.000 2.296 289 Q HA 0.284 4.625 4.340 0.002 0.000 0.257 289 Q C -1.077 174.823 176.000 -0.167 0.000 0.942 289 Q CA -0.109 55.633 55.803 -0.101 0.000 0.939 289 Q CB 0.885 29.553 28.738 -0.117 0.000 1.198 289 Q HN 0.756 nan 8.270 nan 0.000 0.429 290 T N 0.087 114.528 114.554 -0.189 0.000 2.864 290 T HA 0.557 4.908 4.350 0.002 0.000 0.299 290 T C -0.689 173.848 174.700 -0.273 0.000 1.166 290 T CA -0.715 61.257 62.100 -0.213 0.000 1.007 290 T CB 0.610 69.458 68.868 -0.032 0.000 1.219 290 T HN 0.291 nan 8.240 nan 0.000 0.506 291 F N 0.346 120.308 119.950 0.020 0.000 2.377 291 F HA 0.787 5.316 4.527 0.002 0.000 0.328 291 F C 1.226 177.045 175.800 0.032 0.000 1.094 291 F CA 0.259 58.273 58.000 0.024 0.000 1.093 291 F CB 1.435 40.361 39.000 -0.124 0.000 1.214 291 F HN 1.099 nan 8.300 nan 0.000 0.518 292 G N 0.511 109.510 108.800 0.333 0.000 3.137 292 G HA2 0.357 4.319 3.960 0.002 0.000 0.196 292 G HA3 0.357 4.319 3.960 0.002 0.000 0.196 292 G C 0.068 175.126 174.900 0.263 0.000 1.135 292 G CA -0.583 44.661 45.100 0.239 0.000 0.803 292 G HN 0.406 nan 8.290 nan 0.000 0.619 293 L N 1.246 122.620 121.223 0.252 0.000 2.042 293 L HA 0.037 4.378 4.340 0.002 0.000 0.210 293 L C 3.337 180.473 176.870 0.444 0.000 1.076 293 L CA 2.442 57.456 54.840 0.291 0.000 0.749 293 L CB -1.043 41.172 42.059 0.260 0.000 0.893 293 L HN 0.577 nan 8.230 nan 0.000 0.432 294 A N -1.798 121.286 122.820 0.441 0.000 2.019 294 A HA -0.297 4.025 4.320 0.002 0.000 0.219 294 A C 2.287 180.114 177.584 0.405 0.000 1.164 294 A CA 1.375 53.687 52.037 0.458 0.000 0.644 294 A CB -1.072 18.130 19.000 0.337 0.000 0.805 294 A HN 0.518 nan 8.150 nan 0.000 0.449 295 Y N -0.008 120.414 120.300 0.203 0.000 2.241 295 Y HA -0.227 4.324 4.550 0.002 0.000 0.286 295 Y C 1.914 177.839 175.900 0.042 0.000 1.166 295 Y CA 1.693 59.820 58.100 0.044 0.000 1.203 295 Y CB -0.217 38.222 38.460 -0.035 0.000 0.977 295 Y HN 0.294 nan 8.280 nan 0.000 0.529 296 L N -0.653 120.680 121.223 0.183 0.000 2.042 296 L HA -0.229 4.112 4.340 0.002 0.000 0.210 296 L C 1.735 178.490 176.870 -0.192 0.000 1.076 296 L CA 2.025 56.839 54.840 -0.044 0.000 0.749 296 L CB -0.863 41.059 42.059 -0.227 0.000 0.893 296 L HN 0.226 nan 8.230 nan 0.000 0.432 297 F N -0.935 119.055 119.950 0.066 0.000 2.317 297 F HA 0.011 4.540 4.527 0.002 0.000 0.293 297 F C 2.192 177.965 175.800 -0.046 0.000 1.085 297 F CA 0.642 58.651 58.000 0.015 0.000 1.390 297 F CB -0.574 38.437 39.000 0.018 0.000 1.077 297 F HN 0.049 nan 8.300 nan 0.000 0.517 298 D N -0.274 120.190 120.400 0.107 0.000 2.183 298 D HA -0.039 4.603 4.640 0.002 0.000 0.203 298 D C 2.169 178.359 176.300 -0.183 0.000 0.969 298 D CA 0.983 54.972 54.000 -0.018 0.000 0.842 298 D CB 0.077 40.879 40.800 0.003 0.000 0.957 298 D HN 0.169 nan 8.370 nan 0.000 0.484 299 R N -1.390 118.882 120.500 -0.379 0.000 2.493 299 R HA 0.136 4.477 4.340 0.002 0.000 0.177 299 R C 1.932 178.014 176.300 -0.363 0.000 0.861 299 R CA -0.169 55.608 56.100 -0.540 0.000 1.083 299 R CB -0.914 28.653 30.300 -1.222 0.000 1.328 299 R HN 0.117 nan 8.270 nan 0.000 0.615 300 F N 2.434 122.098 119.950 -0.476 0.000 2.128 300 F HA 0.044 4.573 4.527 0.002 0.000 0.295 300 F C 2.134 177.837 175.800 -0.161 0.000 1.100 300 F CA 1.233 59.087 58.000 -0.244 0.000 1.260 300 F CB -0.280 38.642 39.000 -0.129 0.000 1.009 300 F HN -0.140 nan 8.300 nan 0.000 0.476 301 L N 0.195 121.330 121.223 -0.146 0.000 2.042 301 L HA -0.177 4.164 4.340 0.002 0.000 0.210 301 L C -0.539 176.211 176.870 -0.200 0.000 1.076 301 L CA 1.361 56.094 54.840 -0.179 0.000 0.749 301 L CB -2.063 39.952 42.059 -0.073 0.000 0.893 301 L HN 0.111 nan 8.230 nan 0.000 0.432 302 P HA -0.175 nan 4.420 nan 0.000 0.218 302 P C 1.728 178.914 177.300 -0.191 0.000 1.149 302 P CA 0.979 63.994 63.100 -0.141 0.000 0.817 302 P CB 0.091 31.724 31.700 -0.112 0.000 0.785 303 L N -1.010 120.046 121.223 -0.279 0.000 2.017 303 L HA -0.155 4.186 4.340 0.002 0.000 0.208 303 L C 2.048 178.708 176.870 -0.349 0.000 1.073 303 L CA 1.837 56.493 54.840 -0.307 0.000 0.745 303 L CB -1.509 40.329 42.059 -0.368 0.000 0.894 303 L HN -0.142 nan 8.230 nan 0.000 0.432 304 L N -0.098 120.824 121.223 -0.501 0.000 2.021 304 L HA -0.289 4.052 4.340 0.002 0.000 0.215 304 L C 2.553 179.307 176.870 -0.193 0.000 1.074 304 L CA 1.939 56.560 54.840 -0.364 0.000 0.760 304 L CB -1.004 40.845 42.059 -0.351 0.000 0.889 304 L HN 0.330 nan 8.230 nan 0.000 0.433 305 K N -1.184 119.122 120.400 -0.157 0.000 2.026 305 K HA -0.248 4.073 4.320 0.002 0.000 0.208 305 K C 2.059 178.606 176.600 -0.088 0.000 1.048 305 K CA 1.583 57.814 56.287 -0.094 0.000 0.929 305 K CB -0.310 32.148 32.500 -0.071 0.000 0.713 305 K HN 0.414 nan 8.250 nan 0.000 0.439 306 Q N 1.294 121.032 119.800 -0.104 0.000 2.124 306 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 306 Q C 1.915 177.871 176.000 -0.074 0.000 0.977 306 Q CA 1.710 57.464 55.803 -0.082 0.000 0.850 306 Q CB 0.063 28.750 28.738 -0.086 0.000 0.901 306 Q HN 0.329 nan 8.270 nan 0.000 0.429 307 V N -3.567 116.291 119.914 -0.093 0.000 3.573 307 V HA 0.324 4.445 4.120 0.002 0.000 0.270 307 V C 1.029 177.090 176.094 -0.054 0.000 1.221 307 V CA 1.005 63.263 62.300 -0.071 0.000 1.163 307 V CB -0.053 31.722 31.823 -0.080 0.000 0.847 307 V HN 0.453 nan 8.190 nan 0.000 0.468 308 G N -0.346 108.420 108.800 -0.057 0.000 2.148 308 G HA2 -0.176 3.786 3.960 0.002 0.000 0.203 308 G HA3 -0.176 3.786 3.960 0.002 0.000 0.203 308 G C -0.060 174.818 174.900 -0.036 0.000 0.993 308 G CA -0.178 44.898 45.100 -0.040 0.000 0.661 308 G HN 0.780 nan 8.290 nan 0.000 0.518 309 V N 2.488 122.374 119.914 -0.048 0.000 2.521 309 V HA 0.459 4.580 4.120 0.002 0.000 0.286 309 V C 1.496 177.577 176.094 -0.021 0.000 1.034 309 V CA 0.271 62.550 62.300 -0.034 0.000 1.045 309 V CB 1.029 32.825 31.823 -0.045 0.000 0.974 309 V HN 1.074 nan 8.190 nan 0.000 0.480 310 S N 5.371 121.067 115.700 -0.007 0.000 2.566 310 S HA 0.119 4.590 4.470 0.002 0.000 0.280 310 S C 1.036 175.648 174.600 0.019 0.000 1.343 310 S CA -0.287 57.914 58.200 0.003 0.000 1.036 310 S CB 0.511 63.715 63.200 0.007 0.000 0.866 310 S HN 0.698 nan 8.310 nan 0.000 0.526 311 K N 1.552 121.964 120.400 0.020 0.000 2.103 311 K HA -0.171 4.151 4.320 0.002 0.000 0.207 311 K C 1.979 178.629 176.600 0.083 0.000 1.048 311 K CA 1.960 58.273 56.287 0.042 0.000 0.930 311 K CB -0.318 32.192 32.500 0.017 0.000 0.716 311 K HN 0.682 nan 8.250 nan 0.000 0.444 312 E N 0.815 121.051 120.200 0.061 0.000 2.072 312 E HA -0.134 4.218 4.350 0.002 0.000 0.191 312 E C 1.961 178.640 176.600 0.132 0.000 0.985 312 E CA 1.309 57.765 56.400 0.093 0.000 0.801 312 E CB -0.239 29.490 29.700 0.047 0.000 0.750 312 E HN 0.336 nan 8.360 nan 0.000 0.452 313 A N 0.615 123.484 122.820 0.082 0.000 1.902 313 A HA -0.172 4.149 4.320 0.002 0.000 0.217 313 A C 2.245 179.876 177.584 0.079 0.000 1.181 313 A CA 1.239 53.318 52.037 0.070 0.000 0.623 313 A CB -0.667 18.359 19.000 0.043 0.000 0.818 313 A HN 0.201 nan 8.150 nan 0.000 0.443 314 I N -2.073 118.547 120.570 0.083 0.000 2.226 314 I HA -0.224 3.948 4.170 0.002 0.000 0.245 314 I C 2.330 178.510 176.117 0.105 0.000 1.100 314 I CA 1.462 62.810 61.300 0.079 0.000 1.374 314 I CB -0.320 37.720 38.000 0.067 0.000 1.057 314 I HN 0.425 nan 8.210 nan 0.000 0.413 315 F N 2.029 121.993 119.950 0.023 0.000 2.134 315 F HA -0.276 4.252 4.527 0.002 0.000 0.299 315 F C 2.137 177.952 175.800 0.026 0.000 1.097 315 F CA 1.798 59.815 58.000 0.028 0.000 1.264 315 F CB -0.260 38.753 39.000 0.020 0.000 1.001 315 F HN 0.099 nan 8.300 nan 0.000 0.479 316 D N 0.547 120.997 120.400 0.083 0.000 2.084 316 D HA -0.193 4.448 4.640 0.002 0.000 0.194 316 D C 2.485 178.746 176.300 -0.065 0.000 0.990 316 D CA 1.886 55.884 54.000 -0.003 0.000 0.826 316 D CB -0.573 40.255 40.800 0.047 0.000 0.971 316 D HN 0.327 nan 8.370 nan 0.000 0.453 317 I N 0.533 121.093 120.570 -0.016 0.000 2.194 317 I HA -0.266 3.905 4.170 0.002 0.000 0.246 317 I C 2.325 178.417 176.117 -0.041 0.000 1.093 317 I CA 0.973 62.270 61.300 -0.005 0.000 1.355 317 I CB -0.114 37.913 38.000 0.046 0.000 1.046 317 I HN 0.003 nan 8.210 nan 0.000 0.413 318 L N -1.084 120.090 121.223 -0.081 0.000 2.307 318 L HA -0.012 4.329 4.340 0.002 0.000 0.211 318 L C 1.884 178.664 176.870 -0.150 0.000 1.099 318 L CA 0.400 55.192 54.840 -0.080 0.000 0.816 318 L CB 0.103 42.133 42.059 -0.048 0.000 0.952 318 L HN 0.075 nan 8.230 nan 0.000 0.455 319 V N -1.841 117.877 119.914 -0.328 0.000 3.278 319 V HA 0.081 4.202 4.120 0.002 0.000 0.215 319 V C 1.684 177.606 176.094 -0.287 0.000 1.287 319 V CA 0.230 62.285 62.300 -0.409 0.000 1.302 319 V CB -0.277 30.980 31.823 -0.942 0.000 1.228 319 V HN 0.172 nan 8.190 nan 0.000 0.523 320 N N 1.455 119.969 118.700 -0.310 0.000 2.142 320 N HA -0.109 4.632 4.740 0.002 0.000 0.186 320 N C 1.516 176.974 175.510 -0.085 0.000 1.023 320 N CA 1.839 54.821 53.050 -0.113 0.000 0.852 320 N CB -0.469 38.015 38.487 -0.005 0.000 0.998 320 N HN 0.598 nan 8.380 nan 0.000 0.424 321 N N 0.506 119.147 118.700 -0.099 0.000 2.106 321 N HA -0.057 4.685 4.740 0.002 0.000 0.188 321 N C -1.137 174.322 175.510 -0.084 0.000 1.029 321 N CA 0.761 53.753 53.050 -0.097 0.000 0.848 321 N CB -0.588 37.841 38.487 -0.096 0.000 1.007 321 N HN 0.226 nan 8.380 nan 0.000 0.423 322 P HA -0.171 nan 4.420 nan 0.000 0.218 322 P C 1.055 178.334 177.300 -0.035 0.000 1.149 322 P CA 1.220 64.292 63.100 -0.047 0.000 0.817 322 P CB 0.069 31.752 31.700 -0.028 0.000 0.785 323 K N -0.027 120.350 120.400 -0.040 0.000 2.147 323 K HA -0.171 4.150 4.320 0.002 0.000 0.205 323 K C 2.290 178.875 176.600 -0.025 0.000 1.049 323 K CA 1.141 57.416 56.287 -0.020 0.000 0.936 323 K CB -0.114 32.375 32.500 -0.019 0.000 0.722 323 K HN -0.104 nan 8.250 nan 0.000 0.446 324 R N 0.387 120.860 120.500 -0.044 0.000 2.057 324 R HA -0.064 4.277 4.340 0.002 0.000 0.224 324 R C 2.186 178.448 176.300 -0.063 0.000 1.136 324 R CA 1.432 57.500 56.100 -0.054 0.000 0.968 324 R CB -0.155 30.101 30.300 -0.074 0.000 0.863 324 R HN 0.212 nan 8.270 nan 0.000 0.433 325 V N -0.864 119.007 119.914 -0.072 0.000 2.809 325 V HA -0.006 4.115 4.120 0.002 0.000 0.256 325 V C 1.766 177.817 176.094 -0.071 0.000 1.080 325 V CA 1.268 63.521 62.300 -0.079 0.000 1.102 325 V CB -0.299 31.471 31.823 -0.088 0.000 0.705 325 V HN 0.238 nan 8.190 nan 0.000 0.475 326 L N 0.789 121.987 121.223 -0.043 0.000 2.554 326 L HA 0.505 4.846 4.340 0.002 0.000 0.225 326 L C 1.642 178.525 176.870 0.020 0.000 1.104 326 L CA 0.348 55.181 54.840 -0.012 0.000 0.866 326 L CB -0.332 41.739 42.059 0.020 0.000 1.047 326 L HN 0.343 nan 8.230 nan 0.000 0.468 327 A N 0.362 123.172 122.820 -0.016 0.000 2.520 327 A HA 0.152 4.474 4.320 0.002 0.000 0.245 327 A C -0.339 177.206 177.584 -0.064 0.000 1.072 327 A CA -0.183 51.832 52.037 -0.037 0.000 0.761 327 A CB -0.299 18.667 19.000 -0.056 0.000 1.004 327 A HN 0.059 nan 8.150 nan 0.000 0.499 328 F N 1.835 121.507 119.950 -0.462 0.000 2.572 328 F HA 0.111 4.639 4.527 0.002 0.000 0.370 328 F C 0.990 176.596 175.800 -0.323 0.000 1.103 328 F CA 0.505 58.225 58.000 -0.465 0.000 1.286 328 F CB 0.411 38.887 39.000 -0.874 0.000 1.105 328 F HN 0.604 nan 8.300 nan 0.000 0.583 329 D N 1.460 121.783 120.400 -0.129 0.000 2.398 329 D HA 0.117 4.758 4.640 0.002 0.000 0.247 329 D C -0.258 176.049 176.300 0.012 0.000 1.227 329 D CA -0.189 53.774 54.000 -0.062 0.000 0.980 329 D CB 0.493 41.248 40.800 -0.074 0.000 1.106 329 D HN 0.327 nan 8.370 nan 0.000 0.493 330 E N 0.511 120.727 120.200 0.027 0.000 2.360 330 E HA 0.090 4.441 4.350 0.002 0.000 0.269 330 E C -0.308 176.330 176.600 0.063 0.000 1.022 330 E CA 0.027 56.464 56.400 0.063 0.000 0.887 330 E CB 0.443 30.173 29.700 0.051 0.000 0.990 330 E HN 0.128 nan 8.360 nan 0.000 0.426 331 K N 3.074 123.529 120.400 0.091 0.000 2.414 331 K HA 0.188 4.510 4.320 0.002 0.000 0.272 331 K C 0.219 176.858 176.600 0.065 0.000 0.993 331 K CA 0.388 56.725 56.287 0.084 0.000 0.964 331 K CB 0.668 33.230 32.500 0.103 0.000 0.925 331 K HN 0.344 nan 8.250 nan 0.000 0.487 332 R N 1.133 121.671 120.500 0.064 0.000 2.855 332 R HA 0.299 4.640 4.340 0.002 0.000 0.266 332 R C -0.690 175.659 176.300 0.082 0.000 1.034 332 R CA -1.127 55.013 56.100 0.065 0.000 0.944 332 R CB 1.257 31.594 30.300 0.063 0.000 1.219 332 R HN 0.493 nan 8.270 nan 0.000 0.474 333 N N 0.575 119.322 118.700 0.079 0.000 2.508 333 N HA 0.212 4.953 4.740 0.002 0.000 0.285 333 N C -1.267 174.331 175.510 0.147 0.000 1.144 333 N CA -0.260 52.851 53.050 0.102 0.000 0.978 333 N CB 0.617 39.145 38.487 0.068 0.000 1.180 333 N HN 0.305 nan 8.380 nan 0.000 0.484 334 F N 1.264 121.226 119.950 0.020 0.000 2.411 334 F HA 0.248 4.776 4.527 0.002 0.000 0.355 334 F C -0.102 175.714 175.800 0.027 0.000 1.117 334 F CA -0.917 57.097 58.000 0.024 0.000 1.139 334 F CB 0.523 39.532 39.000 0.016 0.000 1.120 334 F HN 0.259 nan 8.300 nan 0.000 0.493 335 D N 9.054 129.106 120.400 -0.580 0.000 2.392 335 D HA 0.321 4.962 4.640 0.002 0.000 0.228 335 D C -1.811 173.972 176.300 -0.862 0.000 1.074 335 D CA -2.604 51.066 54.000 -0.549 0.000 0.838 335 D CB 1.849 42.499 40.800 -0.250 0.000 1.067 335 D HN 0.286 nan 8.370 nan 0.000 0.511 336 P HA -0.083 nan 4.420 nan 0.000 0.220 336 P C 1.437 178.609 177.300 -0.214 0.000 1.148 336 P CA 0.611 63.399 63.100 -0.521 0.000 0.803 336 P CB 0.442 32.036 31.700 -0.176 0.000 0.782 337 L N -0.828 120.285 121.223 -0.183 0.000 2.552 337 L HA 0.034 4.376 4.340 0.002 0.000 0.227 337 L C 2.159 178.971 176.870 -0.096 0.000 1.146 337 L CA 0.810 55.588 54.840 -0.103 0.000 0.858 337 L CB -0.654 41.356 42.059 -0.082 0.000 0.969 337 L HN -0.111 nan 8.230 nan 0.000 0.451 338 K N 0.155 120.474 120.400 -0.135 0.000 2.404 338 K HA 0.175 4.497 4.320 0.002 0.000 0.194 338 K C 0.368 176.935 176.600 -0.055 0.000 1.023 338 K CA -0.012 56.221 56.287 -0.091 0.000 1.094 338 K CB 0.573 33.015 32.500 -0.098 0.000 0.841 338 K HN 0.082 nan 8.250 nan 0.000 0.523 339 V N 2.989 122.876 119.914 -0.046 0.000 2.740 339 V HA -0.064 4.057 4.120 0.002 0.000 0.303 339 V C 0.968 177.023 176.094 -0.066 0.000 1.054 339 V CA -0.239 62.055 62.300 -0.010 0.000 1.106 339 V CB 1.076 32.927 31.823 0.046 0.000 0.957 339 V HN 0.348 nan 8.190 nan 0.000 0.486 340 S N 4.448 120.088 115.700 -0.099 0.000 2.566 340 S HA 0.099 4.570 4.470 0.002 0.000 0.280 340 S C 0.875 175.419 174.600 -0.094 0.000 1.343 340 S CA -0.171 57.977 58.200 -0.087 0.000 1.036 340 S CB 0.404 63.555 63.200 -0.082 0.000 0.866 340 S HN 0.690 nan 8.310 nan 0.000 0.526 341 K N 1.227 121.589 120.400 -0.064 0.000 2.097 341 K HA -0.142 4.180 4.320 0.002 0.000 0.205 341 K C 2.183 178.745 176.600 -0.065 0.000 1.050 341 K CA 1.508 57.761 56.287 -0.057 0.000 0.938 341 K CB -0.252 32.224 32.500 -0.039 0.000 0.718 341 K HN 0.865 nan 8.250 nan 0.000 0.442 342 E N 0.949 121.114 120.200 -0.059 0.000 2.070 342 E HA -0.202 4.149 4.350 0.002 0.000 0.197 342 E C 1.926 178.465 176.600 -0.102 0.000 1.004 342 E CA 1.348 57.717 56.400 -0.051 0.000 0.805 342 E CB 0.122 29.813 29.700 -0.014 0.000 0.744 342 E HN 0.013 nan 8.360 nan 0.000 0.451 343 V N 1.087 120.899 119.914 -0.171 0.000 2.358 343 V HA -0.248 3.873 4.120 0.002 0.000 0.246 343 V C 2.420 178.371 176.094 -0.238 0.000 1.047 343 V CA 1.420 63.528 62.300 -0.320 0.000 1.035 343 V CB -0.390 31.077 31.823 -0.594 0.000 0.658 343 V HN 0.346 nan 8.190 nan 0.000 0.452 344 L N -0.118 121.008 121.223 -0.161 0.000 2.012 344 L HA -0.227 4.114 4.340 0.002 0.000 0.210 344 L C 2.650 179.476 176.870 -0.073 0.000 1.073 344 L CA 2.159 56.944 54.840 -0.091 0.000 0.748 344 L CB -0.610 41.414 42.059 -0.059 0.000 0.891 344 L HN 0.451 nan 8.230 nan 0.000 0.431 345 E N 0.360 120.517 120.200 -0.072 0.000 2.077 345 E HA -0.269 4.083 4.350 0.002 0.000 0.193 345 E C 2.245 178.808 176.600 -0.063 0.000 0.989 345 E CA 1.157 57.524 56.400 -0.055 0.000 0.800 345 E CB 0.019 29.692 29.700 -0.043 0.000 0.746 345 E HN 0.271 nan 8.360 nan 0.000 0.452 346 L N 1.594 122.761 121.223 -0.094 0.000 2.056 346 L HA -0.143 4.198 4.340 0.002 0.000 0.207 346 L C 2.084 178.899 176.870 -0.093 0.000 1.078 346 L CA 1.815 56.592 54.840 -0.106 0.000 0.749 346 L CB -0.314 41.633 42.059 -0.186 0.000 0.901 346 L HN -0.023 nan 8.230 nan 0.000 0.433 347 K N -0.544 119.800 120.400 -0.093 0.000 2.103 347 K HA -0.251 4.070 4.320 0.002 0.000 0.207 347 K C 2.167 178.745 176.600 -0.035 0.000 1.048 347 K CA 1.736 57.993 56.287 -0.050 0.000 0.930 347 K CB -0.164 32.328 32.500 -0.013 0.000 0.716 347 K HN 0.308 nan 8.250 nan 0.000 0.444 348 K N 1.596 121.975 120.400 -0.035 0.000 2.002 348 K HA -0.175 4.146 4.320 0.002 0.000 0.209 348 K C 1.818 178.402 176.600 -0.026 0.000 1.048 348 K CA 1.555 57.827 56.287 -0.025 0.000 0.930 348 K CB 0.069 32.555 32.500 -0.024 0.000 0.714 348 K HN 0.099 nan 8.250 nan 0.000 0.438 349 E N 0.355 120.537 120.200 -0.031 0.000 2.130 349 E HA -0.206 4.145 4.350 0.002 0.000 0.196 349 E C 1.581 178.164 176.600 -0.028 0.000 0.998 349 E CA 1.255 57.639 56.400 -0.028 0.000 0.806 349 E CB -0.072 29.610 29.700 -0.029 0.000 0.738 349 E HN 0.382 nan 8.360 nan 0.000 0.459 350 L N 0.789 121.991 121.223 -0.036 0.000 2.629 350 L HA 0.091 4.432 4.340 0.002 0.000 0.230 350 L C -0.177 176.672 176.870 -0.034 0.000 1.151 350 L CA -0.303 54.516 54.840 -0.036 0.000 0.924 350 L CB -0.199 41.833 42.059 -0.046 0.000 1.137 350 L HN 0.041 nan 8.230 nan 0.000 0.457 351 N N 0.598 119.281 118.700 -0.027 0.000 2.738 351 N HA -0.202 4.539 4.740 0.002 0.000 0.249 351 N C 0.476 175.969 175.510 -0.027 0.000 1.047 351 N CA 0.682 53.718 53.050 -0.023 0.000 0.707 351 N CB -1.419 37.056 38.487 -0.020 0.000 0.937 351 N HN 0.371 nan 8.380 nan 0.000 0.545 352 L N -1.163 120.044 121.223 -0.026 0.000 2.590 352 L HA 0.102 4.443 4.340 0.002 0.000 0.227 352 L C 0.842 177.703 176.870 -0.015 0.000 1.099 352 L CA 0.074 54.897 54.840 -0.028 0.000 0.872 352 L CB 0.057 42.099 42.059 -0.029 0.000 1.088 352 L HN 0.263 nan 8.230 nan 0.000 0.479 353 N N 0.000 118.696 118.700 -0.007 0.000 1.763 353 N HA 0.000 4.741 4.740 0.002 0.000 0.220 353 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 353 N CB 0.000 38.491 38.487 0.006 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667