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_A 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 0.000 175.579 175.510 0.115 0.000 1.280 3 N CA 0.000 53.096 53.050 0.076 0.000 0.885 3 N CB 0.000 38.529 38.487 0.070 0.000 1.341 4 K N 0.858 121.316 120.400 0.096 0.000 2.110 4 K HA 0.574 4.894 4.320 -0.001 0.000 0.263 4 K C -0.266 176.415 176.600 0.135 0.000 0.975 4 K CA -0.452 55.882 56.287 0.077 0.000 0.895 4 K CB 0.792 33.300 32.500 0.013 0.000 1.060 4 K HN 0.325 nan 8.250 nan 0.000 0.448 5 F N -0.934 119.032 119.950 0.028 0.000 2.598 5 F HA 0.830 5.357 4.527 -0.001 0.000 0.327 5 F C -0.587 175.228 175.800 0.025 0.000 1.057 5 F CA -1.405 56.590 58.000 -0.009 0.000 0.957 5 F CB 1.246 40.196 39.000 -0.084 0.000 1.278 5 F HN 0.413 nan 8.300 nan 0.000 0.484 6 A N 1.928 124.866 122.820 0.197 0.000 2.337 6 A HA 0.768 5.087 4.320 -0.001 0.000 0.331 6 A C -0.933 176.795 177.584 0.241 0.000 1.137 6 A CA -1.137 51.001 52.037 0.168 0.000 0.807 6 A CB 1.305 20.385 19.000 0.134 0.000 1.250 6 A HN 0.947 nan 8.150 nan 0.000 0.468 7 R N 1.230 121.841 120.500 0.185 0.000 2.247 7 R HA 0.440 4.780 4.340 -0.001 0.000 0.329 7 R C 0.046 176.410 176.300 0.107 0.000 1.014 7 R CA 0.217 56.373 56.100 0.094 0.000 0.907 7 R CB 0.473 30.767 30.300 -0.011 0.000 1.146 7 R HN 0.908 nan 8.270 nan 0.000 0.499 8 T N -0.216 114.381 114.554 0.072 0.000 2.862 8 T HA 0.141 4.491 4.350 -0.001 0.000 0.276 8 T C 1.557 176.283 174.700 0.044 0.000 0.974 8 T CA -0.354 61.788 62.100 0.070 0.000 0.966 8 T CB 1.384 70.294 68.868 0.071 0.000 1.072 8 T HN 0.345 nan 8.240 nan 0.000 0.538 9 V N -0.564 119.379 119.914 0.048 0.000 2.720 9 V HA 0.044 4.164 4.120 -0.001 0.000 0.256 9 V C 1.658 177.757 176.094 0.008 0.000 1.082 9 V CA 1.043 63.360 62.300 0.028 0.000 1.101 9 V CB -1.132 30.713 31.823 0.037 0.000 0.693 9 V HN 0.621 nan 8.190 nan 0.000 0.479 10 L N 1.401 122.629 121.223 0.008 0.000 2.628 10 L HA 0.716 5.055 4.340 -0.001 0.000 0.229 10 L C 0.968 177.825 176.870 -0.021 0.000 1.137 10 L CA 0.632 55.467 54.840 -0.009 0.000 0.909 10 L CB -0.611 41.443 42.059 -0.009 0.000 1.137 10 L HN 0.786 nan 8.230 nan 0.000 0.470 11 G N -1.135 107.651 108.800 -0.024 0.000 2.357 11 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.643 11 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.643 11 G C -1.416 173.450 174.900 -0.056 0.000 1.358 11 G CA -1.093 43.975 45.100 -0.055 0.000 0.986 11 G HN -0.070 nan 8.290 nan 0.000 0.620 12 D N 0.254 120.578 120.400 -0.128 0.000 2.389 12 D HA 0.531 5.171 4.640 -0.001 0.000 0.247 12 D C 1.041 177.311 176.300 -0.049 0.000 1.128 12 D CA 0.613 54.533 54.000 -0.133 0.000 0.884 12 D CB 1.141 41.649 40.800 -0.487 0.000 1.194 12 D HN 0.803 nan 8.370 nan 0.000 0.441 13 I N -1.784 118.818 120.570 0.054 0.000 2.892 13 I HA 0.600 4.769 4.170 -0.001 0.000 0.306 13 I C -2.814 173.370 176.117 0.113 0.000 1.078 13 I CA -2.878 58.457 61.300 0.059 0.000 1.032 13 I CB 2.411 40.447 38.000 0.059 0.000 1.229 13 I HN -0.041 nan 8.210 nan 0.000 0.435 14 P HA 0.009 nan 4.420 nan 0.000 0.268 14 P C 1.145 178.500 177.300 0.091 0.000 1.205 14 P CA -0.349 62.809 63.100 0.098 0.000 0.771 14 P CB 0.832 32.571 31.700 0.066 0.000 0.858 15 V N 0.623 120.589 119.914 0.087 0.000 2.720 15 V HA -0.227 3.892 4.120 -0.001 0.000 0.256 15 V C 1.394 177.522 176.094 0.056 0.000 1.082 15 V CA 1.687 64.026 62.300 0.065 0.000 1.101 15 V CB -1.485 30.364 31.823 0.043 0.000 0.693 15 V HN 0.325 nan 8.190 nan 0.000 0.479 16 E N 0.573 120.808 120.200 0.058 0.000 2.409 16 E HA -0.068 4.282 4.350 -0.001 0.000 0.198 16 E C 1.912 178.546 176.600 0.057 0.000 1.024 16 E CA 0.842 57.276 56.400 0.057 0.000 0.861 16 E CB -0.294 29.440 29.700 0.057 0.000 0.788 16 E HN 0.637 nan 8.360 nan 0.000 0.521 17 K N -0.293 120.142 120.400 0.059 0.000 2.367 17 K HA 0.198 4.518 4.320 -0.001 0.000 0.194 17 K C 1.287 177.928 176.600 0.069 0.000 1.027 17 K CA -0.008 56.314 56.287 0.059 0.000 1.075 17 K CB 0.228 32.761 32.500 0.054 0.000 0.845 17 K HN 0.060 nan 8.250 nan 0.000 0.529 18 L N -0.239 121.025 121.223 0.069 0.000 2.046 18 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 18 L C 1.418 178.337 176.870 0.081 0.000 1.077 18 L CA 1.075 55.963 54.840 0.080 0.000 0.747 18 L CB -0.894 41.204 42.059 0.064 0.000 0.896 18 L HN 0.478 nan 8.230 nan 0.000 0.432 19 G N 0.154 108.984 108.800 0.050 0.000 2.578 19 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.275 19 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.275 19 G C -0.018 174.890 174.900 0.013 0.000 1.271 19 G CA -0.123 44.996 45.100 0.032 0.000 0.941 19 G HN 0.179 nan 8.290 nan 0.000 0.564 20 I N 1.677 122.262 120.570 0.025 0.000 2.587 20 I HA 0.273 4.443 4.170 -0.001 0.000 0.284 20 I C 0.477 176.708 176.117 0.189 0.000 1.134 20 I CA 0.597 61.932 61.300 0.057 0.000 1.410 20 I CB 0.399 38.447 38.000 0.080 0.000 1.392 20 I HN 0.417 nan 8.210 nan 0.000 0.545 21 T N 4.435 119.095 114.554 0.176 0.000 2.841 21 T HA 0.156 4.506 4.350 -0.001 0.000 0.285 21 T C -0.494 174.321 174.700 0.192 0.000 0.991 21 T CA -0.586 61.643 62.100 0.215 0.000 0.966 21 T CB 1.505 70.436 68.868 0.105 0.000 0.962 21 T HN 0.468 nan 8.240 nan 0.000 0.438 22 D N 1.631 122.147 120.400 0.193 0.000 2.339 22 D HA 0.157 4.797 4.640 -0.001 0.000 0.241 22 D C 0.513 176.794 176.300 -0.032 0.000 1.183 22 D CA -0.766 53.248 54.000 0.024 0.000 0.859 22 D CB 0.587 41.251 40.800 -0.226 0.000 1.067 22 D HN 0.495 nan 8.370 nan 0.000 0.484 23 C N 3.267 122.559 119.300 -0.013 0.000 2.626 23 C HA 0.172 4.632 4.460 -0.001 0.000 0.266 23 C C 0.759 175.750 174.990 0.001 0.000 1.317 23 C CA -0.087 58.921 59.018 -0.017 0.000 1.716 23 C CB -1.875 25.853 27.740 -0.020 0.000 1.819 23 C HN 0.688 nan 8.230 nan 0.000 0.578 24 H N -0.119 118.860 119.070 -0.151 0.000 3.278 24 H HA 0.326 4.881 4.556 -0.001 0.000 0.326 24 H C -1.582 173.604 175.328 -0.237 0.000 1.113 24 H CA -0.125 55.815 56.048 -0.180 0.000 1.553 24 H CB 0.349 30.036 29.762 -0.126 0.000 1.997 24 H HN 0.156 nan 8.280 nan 0.000 0.456 25 D N 1.701 121.987 120.400 -0.189 0.000 2.838 25 D HA 0.289 4.928 4.640 -0.001 0.000 0.334 25 D C -1.165 174.667 176.300 -0.779 0.000 1.315 25 D CA -0.349 53.444 54.000 -0.346 0.000 0.917 25 D CB 2.018 42.577 40.800 -0.402 0.000 1.435 25 D HN 0.620 nan 8.370 nan 0.000 0.517 26 H N -0.458 118.404 119.070 -0.346 0.000 3.037 26 H HA 0.366 4.922 4.556 -0.000 0.000 0.355 26 H C -0.443 174.584 175.328 -0.501 0.000 1.263 26 H CA -0.281 55.614 56.048 -0.255 0.000 1.129 26 H CB 1.656 31.384 29.762 -0.056 0.000 1.861 26 H HN 0.293 nan 8.280 nan 0.000 0.546 27 F N -0.443 119.639 119.950 0.221 0.000 2.244 27 F HA 0.263 4.790 4.527 -0.001 0.000 0.272 27 F C 0.410 176.370 175.800 0.267 0.000 0.882 27 F CA 0.209 58.363 58.000 0.256 0.000 1.101 27 F CB 0.762 39.885 39.000 0.204 0.000 1.097 27 F HN 0.240 nan 8.300 nan 0.000 0.762 28 I N 2.122 122.929 120.570 0.396 0.000 2.354 28 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 28 I C -0.651 175.568 176.117 0.171 0.000 0.989 28 I CA -0.443 61.013 61.300 0.261 0.000 1.188 28 I CB 1.107 39.236 38.000 0.214 0.000 1.342 28 I HN 0.052 nan 8.210 nan 0.000 0.457 29 K N 5.243 125.705 120.400 0.103 0.000 2.507 29 K HA 0.264 4.583 4.320 -0.001 0.000 0.253 29 K C -0.207 176.413 176.600 0.033 0.000 0.969 29 K CA -0.327 55.988 56.287 0.046 0.000 0.908 29 K CB 1.698 34.196 32.500 -0.004 0.000 1.127 29 K HN 0.486 nan 8.250 nan 0.000 0.437 30 N N 3.170 121.888 118.700 0.030 0.000 2.678 30 N HA 0.150 4.890 4.740 -0.001 0.000 0.231 30 N C 0.130 175.639 175.510 -0.002 0.000 1.038 30 N CA 0.187 53.253 53.050 0.026 0.000 0.932 30 N CB 0.557 39.068 38.487 0.040 0.000 1.176 30 N HN 0.827 nan 8.380 nan 0.000 0.511 31 G N 2.078 110.869 108.800 -0.014 0.000 2.601 31 G HA2 0.060 4.020 3.960 -0.001 0.000 0.261 31 G HA3 0.060 4.020 3.960 -0.001 0.000 0.261 31 G C 0.224 175.076 174.900 -0.080 0.000 1.289 31 G CA -0.372 44.706 45.100 -0.036 0.000 0.920 31 G HN 1.286 nan 8.290 nan 0.000 0.571 32 G N -2.844 105.900 108.800 -0.094 0.000 2.661 32 G HA2 0.293 4.252 3.960 -0.001 0.000 0.685 32 G HA3 0.293 4.252 3.960 -0.001 0.000 0.685 32 G C -1.229 173.536 174.900 -0.224 0.000 1.298 32 G CA 0.459 45.467 45.100 -0.154 0.000 0.855 32 G HN 1.114 nan 8.290 nan 0.000 0.560 33 P HA 0.001 nan 4.420 nan 0.000 0.218 33 P C 1.434 178.446 177.300 -0.479 0.000 1.148 33 P CA 1.710 64.611 63.100 -0.332 0.000 0.822 33 P CB 0.147 31.639 31.700 -0.346 0.000 0.784 34 E N -0.504 119.217 120.200 -0.798 0.000 2.107 34 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 34 E C 1.814 178.178 176.600 -0.392 0.000 0.982 34 E CA 0.663 56.557 56.400 -0.844 0.000 0.809 34 E CB -0.230 28.794 29.700 -1.127 0.000 0.756 34 E HN -0.065 nan 8.360 nan 0.000 0.459 35 V N 1.850 121.639 119.914 -0.208 0.000 2.490 35 V HA -0.224 3.896 4.120 -0.001 0.000 0.250 35 V C 2.140 178.241 176.094 0.011 0.000 1.061 35 V CA 1.542 63.841 62.300 -0.001 0.000 1.064 35 V CB -0.432 31.379 31.823 -0.020 0.000 0.670 35 V HN 0.256 nan 8.190 nan 0.000 0.461 36 E N 0.341 120.510 120.200 -0.052 0.000 2.097 36 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 36 E C 2.175 178.789 176.600 0.022 0.000 1.000 36 E CA 1.635 58.022 56.400 -0.023 0.000 0.804 36 E CB -0.247 29.431 29.700 -0.037 0.000 0.740 36 E HN 0.733 nan 8.360 nan 0.000 0.454 37 E N -0.872 119.358 120.200 0.050 0.000 2.152 37 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 37 E C 0.809 177.555 176.600 0.244 0.000 0.983 37 E CA 0.652 57.131 56.400 0.133 0.000 0.818 37 E CB 0.160 29.944 29.700 0.139 0.000 0.758 37 E HN 0.160 nan 8.360 nan 0.000 0.467 38 H N -1.109 118.085 119.070 0.208 0.000 3.151 38 H HA 0.032 4.588 4.556 -0.000 0.000 0.333 38 H C 0.169 175.549 175.328 0.087 0.000 1.093 38 H CA -0.580 55.555 56.048 0.144 0.000 1.342 38 H CB 1.399 31.232 29.762 0.118 0.000 1.983 38 H HN -0.021 nan 8.280 nan 0.000 0.503 39 I N 2.874 123.424 120.570 -0.034 0.000 2.335 39 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 39 I C 1.326 177.477 176.117 0.056 0.000 1.129 39 I CA 1.586 62.893 61.300 0.012 0.000 1.402 39 I CB -0.238 37.718 38.000 -0.073 0.000 1.069 39 I HN 0.527 nan 8.210 nan 0.000 0.424 40 D N -0.185 120.300 120.400 0.141 0.000 2.309 40 D HA -0.176 4.463 4.640 -0.001 0.000 0.212 40 D C 1.862 177.926 176.300 -0.393 0.000 0.968 40 D CA 1.144 55.015 54.000 -0.215 0.000 0.882 40 D CB -0.286 40.227 40.800 -0.477 0.000 0.918 40 D HN 0.375 nan 8.370 nan 0.000 0.503 41 F N 0.073 119.961 119.950 -0.104 0.000 2.661 41 F HA 0.096 4.623 4.527 -0.001 0.000 0.298 41 F C 1.206 176.911 175.800 -0.157 0.000 1.137 41 F CA -0.164 57.737 58.000 -0.165 0.000 1.454 41 F CB -0.265 38.647 39.000 -0.147 0.000 1.103 41 F HN -0.057 nan 8.300 nan 0.000 0.577 45 N N 0.775 119.664 118.700 0.315 0.000 2.546 45 N HA 0.273 5.013 4.740 -0.001 0.000 0.238 45 N C 0.783 176.276 175.510 -0.028 0.000 0.984 45 N CA -0.034 53.060 53.050 0.073 0.000 0.935 45 N CB 1.963 40.428 38.487 -0.037 0.000 1.122 45 N HN -0.123 nan 8.380 nan 0.000 0.510 46 V N 2.966 122.880 119.914 0.001 0.000 2.295 46 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 46 V C 1.453 177.495 176.094 -0.086 0.000 1.049 46 V CA 1.637 63.921 62.300 -0.026 0.000 1.024 46 V CB -0.233 31.585 31.823 -0.009 0.000 0.648 46 V HN 0.587 nan 8.190 nan 0.000 0.447 47 D N 0.481 120.831 120.400 -0.084 0.000 2.104 47 D HA -0.147 4.493 4.640 -0.001 0.000 0.194 47 D C 2.208 178.429 176.300 -0.131 0.000 0.994 47 D CA 1.734 55.680 54.000 -0.089 0.000 0.830 47 D CB -0.396 40.366 40.800 -0.064 0.000 0.959 47 D HN 0.450 nan 8.370 nan 0.000 0.452 48 A N 0.491 123.180 122.820 -0.219 0.000 1.933 48 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 48 A C 2.438 179.860 177.584 -0.272 0.000 1.175 48 A CA 1.706 53.556 52.037 -0.311 0.000 0.628 48 A CB -0.423 18.211 19.000 -0.610 0.000 0.814 48 A HN 0.154 nan 8.150 nan 0.000 0.444 49 S N -0.176 115.365 115.700 -0.266 0.000 2.368 49 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 49 S C 1.797 176.233 174.600 -0.272 0.000 1.029 49 S CA 1.318 59.420 58.200 -0.162 0.000 0.988 49 S CB -0.439 62.682 63.200 -0.131 0.000 0.838 49 S HN 0.555 nan 8.310 nan 0.000 0.462 50 I N 1.520 121.975 120.570 -0.191 0.000 2.226 50 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 50 I C 2.295 178.403 176.117 -0.014 0.000 1.100 50 I CA 1.254 62.484 61.300 -0.116 0.000 1.374 50 I CB -0.300 37.636 38.000 -0.106 0.000 1.057 50 I HN 0.230 nan 8.210 nan 0.000 0.413 51 K N 0.344 120.735 120.400 -0.014 0.000 2.097 51 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 51 K C 2.052 178.720 176.600 0.114 0.000 1.049 51 K CA 1.442 57.752 56.287 0.038 0.000 0.933 51 K CB -0.144 32.364 32.500 0.014 0.000 0.717 51 K HN 0.131 nan 8.250 nan 0.000 0.442 52 E N 0.649 120.931 120.200 0.136 0.000 2.051 52 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 52 E C 1.634 178.445 176.600 0.351 0.000 0.991 52 E CA 1.063 57.618 56.400 0.259 0.000 0.799 52 E CB -0.211 29.706 29.700 0.361 0.000 0.748 52 E HN 0.165 nan 8.360 nan 0.000 0.449 53 F N 1.461 121.486 119.950 0.126 0.000 2.126 53 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 53 F C 1.837 177.769 175.800 0.219 0.000 1.096 53 F CA 1.564 59.667 58.000 0.172 0.000 1.255 53 F CB -0.259 38.682 39.000 -0.099 0.000 0.997 53 F HN -0.009 nan 8.300 nan 0.000 0.479 54 K N -0.109 120.510 120.400 0.365 0.000 2.103 54 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 54 K C 1.970 178.697 176.600 0.211 0.000 1.048 54 K CA 1.789 58.205 56.287 0.215 0.000 0.930 54 K CB -0.276 32.283 32.500 0.098 0.000 0.716 54 K HN 0.370 nan 8.250 nan 0.000 0.444 55 E N 0.073 120.415 120.200 0.236 0.000 2.077 55 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 55 E C 1.806 178.544 176.600 0.231 0.000 0.989 55 E CA 1.017 57.540 56.400 0.206 0.000 0.800 55 E CB -0.159 29.674 29.700 0.222 0.000 0.746 55 E HN 0.239 nan 8.360 nan 0.000 0.452 56 F N 1.410 121.475 119.950 0.191 0.000 2.126 56 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 56 F C 1.928 177.777 175.800 0.082 0.000 1.096 56 F CA 1.331 59.445 58.000 0.189 0.000 1.255 56 F CB -0.086 39.059 39.000 0.241 0.000 0.997 56 F HN -0.091 nan 8.300 nan 0.000 0.479 57 I N 0.320 120.995 120.570 0.175 0.000 2.202 57 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 57 I C 2.184 178.227 176.117 -0.122 0.000 1.091 57 I CA 1.845 63.144 61.300 -0.001 0.000 1.368 57 I CB -0.683 37.408 38.000 0.152 0.000 1.058 57 I HN 0.162 nan 8.210 nan 0.000 0.410 58 D N 0.857 121.226 120.400 -0.052 0.000 2.172 58 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 58 D C 2.110 178.291 176.300 -0.199 0.000 0.999 58 D CA 1.349 55.300 54.000 -0.082 0.000 0.856 58 D CB 0.154 40.943 40.800 -0.019 0.000 0.934 58 D HN 0.048 nan 8.370 nan 0.000 0.453 59 R N -1.118 119.160 120.500 -0.370 0.000 2.310 59 R HA 0.233 4.572 4.340 -0.001 0.000 0.202 59 R C 1.531 177.337 176.300 -0.823 0.000 0.933 59 R CA 0.860 56.572 56.100 -0.646 0.000 1.054 59 R CB 0.487 30.163 30.300 -1.040 0.000 0.985 59 R HN 0.382 nan 8.270 nan 0.000 0.489 60 G N -0.525 107.907 108.800 -0.613 0.000 2.205 60 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.180 60 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.180 60 G C 0.469 175.117 174.900 -0.420 0.000 1.004 60 G CA -0.303 44.547 45.100 -0.417 0.000 0.670 60 G HN 0.550 nan 8.290 nan 0.000 0.496 61 G N -0.234 108.106 108.800 -0.766 0.000 2.539 61 G HA2 0.551 4.511 3.960 -0.001 0.000 0.258 61 G HA3 0.551 4.511 3.960 -0.001 0.000 0.258 61 G C 0.725 175.459 174.900 -0.276 0.000 1.202 61 G CA 0.946 45.492 45.100 -0.923 0.000 0.851 61 G HN 0.608 nan 8.290 nan 0.000 0.556 62 S N -1.127 114.641 115.700 0.112 0.000 3.056 62 S HA 0.194 4.664 4.470 -0.001 0.000 0.255 62 S C 0.760 175.683 174.600 0.538 0.000 1.079 62 S CA 0.273 58.650 58.200 0.296 0.000 0.810 62 S CB 0.543 63.841 63.200 0.164 0.000 0.810 62 S HN 0.590 nan 8.310 nan 0.000 0.477 63 T N 2.327 117.183 114.554 0.503 0.000 2.823 63 T HA 0.670 5.020 4.350 -0.001 0.000 0.279 63 T C -0.826 174.051 174.700 0.295 0.000 0.998 63 T CA -0.173 62.167 62.100 0.400 0.000 0.994 63 T CB 1.337 70.346 68.868 0.235 0.000 0.960 63 T HN 0.090 nan 8.240 nan 0.000 0.448 64 I N 2.745 123.422 120.570 0.179 0.000 2.418 64 I HA 0.354 4.523 4.170 -0.001 0.000 0.287 64 I C -0.487 175.625 176.117 -0.008 0.000 1.008 64 I CA -1.082 60.166 61.300 -0.087 0.000 1.104 64 I CB 1.991 39.737 38.000 -0.423 0.000 1.264 64 I HN 0.292 nan 8.210 nan 0.000 0.438 65 V N 5.472 125.348 119.914 -0.063 0.000 2.368 65 V HA 0.224 4.344 4.120 -0.001 0.000 0.266 65 V C 0.748 176.743 176.094 -0.166 0.000 1.045 65 V CA -0.449 61.810 62.300 -0.069 0.000 0.899 65 V CB 0.644 32.426 31.823 -0.069 0.000 1.006 65 V HN 0.877 nan 8.190 nan 0.000 0.470 69 P HA 0.199 nan 4.420 nan 0.000 0.274 69 P C -1.901 175.417 177.300 0.031 0.000 1.246 69 P CA -1.081 62.024 63.100 0.009 0.000 0.795 69 P CB 0.515 32.248 31.700 0.055 0.000 1.006 70 P HA -0.187 nan 4.420 nan 0.000 0.216 70 P C 0.827 178.174 177.300 0.078 0.000 1.154 70 P CA 1.771 64.874 63.100 0.006 0.000 0.865 70 P CB -0.191 31.511 31.700 0.003 0.000 0.789 71 N N -1.190 117.612 118.700 0.171 0.000 2.336 71 N HA 0.038 4.777 4.740 -0.001 0.000 0.189 71 N C -0.113 175.425 175.510 0.047 0.000 1.113 71 N CA 0.374 53.536 53.050 0.186 0.000 0.858 71 N CB 0.652 39.395 38.487 0.426 0.000 0.970 71 N HN 0.057 nan 8.380 nan 0.000 0.471 72 V N 0.282 120.214 119.914 0.030 0.000 2.260 72 V HA 0.429 4.549 4.120 -0.001 0.000 0.263 72 V C 0.992 177.049 176.094 -0.062 0.000 1.036 72 V CA -0.270 61.974 62.300 -0.094 0.000 0.874 72 V CB 0.505 32.271 31.823 -0.095 0.000 1.116 72 V HN 0.369 nan 8.190 nan 0.000 0.454 73 G N 3.173 111.936 108.800 -0.062 0.000 2.225 73 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 73 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 73 G C 0.589 175.503 174.900 0.023 0.000 0.988 73 G CA 0.328 45.410 45.100 -0.030 0.000 0.625 73 G HN 0.608 nan 8.290 nan 0.000 0.527 74 R N 1.109 121.627 120.500 0.031 0.000 2.537 74 R HA 0.382 4.722 4.340 -0.001 0.000 0.280 74 R C -1.142 175.181 176.300 0.038 0.000 1.058 74 R CA 0.349 56.474 56.100 0.041 0.000 1.057 74 R CB 0.318 30.628 30.300 0.017 0.000 0.973 74 R HN 0.125 nan 8.270 nan 0.000 0.438 75 D N 4.376 124.807 120.400 0.053 0.000 2.389 75 D HA 0.091 4.731 4.640 -0.001 0.000 0.256 75 D C 0.726 177.052 176.300 0.044 0.000 1.239 75 D CA -0.427 53.604 54.000 0.051 0.000 0.925 75 D CB 1.688 42.530 40.800 0.070 0.000 1.145 75 D HN 0.285 nan 8.370 nan 0.000 0.542 76 V N 3.910 123.834 119.914 0.016 0.000 2.295 76 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 76 V C 2.531 178.631 176.094 0.011 0.000 1.049 76 V CA 1.392 63.693 62.300 0.001 0.000 1.024 76 V CB -0.409 31.391 31.823 -0.039 0.000 0.648 76 V HN 0.580 nan 8.190 nan 0.000 0.447 77 L N -0.577 120.653 121.223 0.012 0.000 1.994 77 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 77 L C 2.619 179.504 176.870 0.025 0.000 1.071 77 L CA 1.794 56.642 54.840 0.013 0.000 0.745 77 L CB -0.677 41.392 42.059 0.017 0.000 0.892 77 L HN 0.252 nan 8.230 nan 0.000 0.431 78 K N -0.581 119.844 120.400 0.041 0.000 2.097 78 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 78 K C 2.080 178.715 176.600 0.058 0.000 1.050 78 K CA 1.704 58.021 56.287 0.049 0.000 0.938 78 K CB -0.254 32.288 32.500 0.069 0.000 0.718 78 K HN 0.292 nan 8.250 nan 0.000 0.442 79 T N 2.107 116.706 114.554 0.076 0.000 2.788 79 T HA -0.083 4.267 4.350 -0.001 0.000 0.268 79 T C 1.853 176.591 174.700 0.064 0.000 1.044 79 T CA 0.861 63.021 62.100 0.099 0.000 1.139 79 T CB -0.125 68.814 68.868 0.118 0.000 0.867 79 T HN 0.115 nan 8.240 nan 0.000 0.454 80 L N 0.712 121.957 121.223 0.037 0.000 2.042 80 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 80 L C 2.749 179.619 176.870 -0.001 0.000 1.076 80 L CA 1.467 56.316 54.840 0.015 0.000 0.749 80 L CB -0.516 41.544 42.059 0.002 0.000 0.893 80 L HN 0.364 nan 8.230 nan 0.000 0.432 81 E N 0.130 120.329 120.200 -0.001 0.000 2.085 81 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 81 E C 2.222 178.798 176.600 -0.040 0.000 0.994 81 E CA 1.340 57.729 56.400 -0.019 0.000 0.801 81 E CB -0.139 29.554 29.700 -0.012 0.000 0.743 81 E HN 0.513 nan 8.360 nan 0.000 0.453 82 I N 1.164 121.713 120.570 -0.034 0.000 2.179 82 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 82 I C 2.596 178.651 176.117 -0.103 0.000 1.088 82 I CA 0.965 62.218 61.300 -0.078 0.000 1.357 82 I CB -0.340 37.611 38.000 -0.082 0.000 1.051 82 I HN 0.068 nan 8.210 nan 0.000 0.409 83 A N 0.958 123.754 122.820 -0.040 0.000 1.883 83 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 83 A C 2.114 179.636 177.584 -0.104 0.000 1.186 83 A CA 1.967 53.970 52.037 -0.057 0.000 0.624 83 A CB -0.714 18.294 19.000 0.014 0.000 0.822 83 A HN 0.420 nan 8.150 nan 0.000 0.444 84 N N 0.181 118.837 118.700 -0.073 0.000 2.244 84 N HA -0.076 4.664 4.740 -0.001 0.000 0.183 84 N C 1.813 177.266 175.510 -0.094 0.000 1.016 84 N CA 1.330 54.337 53.050 -0.071 0.000 0.866 84 N CB -0.418 38.040 38.487 -0.049 0.000 0.980 84 N HN 0.477 nan 8.380 nan 0.000 0.430 85 A N 0.518 123.272 122.820 -0.111 0.000 2.067 85 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 85 A C 2.041 179.525 177.584 -0.166 0.000 1.158 85 A CA 1.436 53.401 52.037 -0.120 0.000 0.661 85 A CB -0.178 18.753 19.000 -0.115 0.000 0.801 85 A HN 0.222 nan 8.150 nan 0.000 0.452 86 V N -2.464 117.301 119.914 -0.248 0.000 3.528 86 V HA 0.116 4.236 4.120 -0.001 0.000 0.294 86 V C 1.601 177.550 176.094 -0.241 0.000 1.404 86 V CA 0.757 62.864 62.300 -0.322 0.000 1.065 86 V CB -0.433 30.980 31.823 -0.684 0.000 0.904 86 V HN 0.618 nan 8.190 nan 0.000 0.435 87 K N 1.087 121.388 120.400 -0.166 0.000 2.103 87 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 87 K C 1.619 178.172 176.600 -0.078 0.000 1.048 87 K CA 2.154 58.378 56.287 -0.106 0.000 0.930 87 K CB -0.650 31.808 32.500 -0.071 0.000 0.716 87 K HN 0.421 nan 8.250 nan 0.000 0.444 88 N N 0.831 119.486 118.700 -0.075 0.000 2.459 88 N HA -0.026 4.713 4.740 -0.001 0.000 0.181 88 N C 1.255 176.735 175.510 -0.051 0.000 1.046 88 N CA 0.801 53.819 53.050 -0.054 0.000 0.904 88 N CB 0.018 38.476 38.487 -0.048 0.000 0.964 88 N HN 0.281 nan 8.380 nan 0.000 0.444 89 L N -0.651 120.531 121.223 -0.070 0.000 2.611 89 L HA 0.213 4.552 4.340 -0.001 0.000 0.229 89 L C 1.107 177.952 176.870 -0.041 0.000 1.137 89 L CA 0.063 54.869 54.840 -0.057 0.000 0.901 89 L CB -0.170 41.847 42.059 -0.071 0.000 1.098 89 L HN 0.144 nan 8.230 nan 0.000 0.456 90 G N 0.023 108.799 108.800 -0.040 0.000 2.141 90 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.242 90 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.242 90 G C 0.527 175.437 174.900 0.017 0.000 0.982 90 G CA -0.157 44.939 45.100 -0.007 0.000 0.662 90 G HN 0.504 nan 8.290 nan 0.000 0.527 91 G N -0.290 108.478 108.800 -0.054 0.000 2.415 91 G HA2 0.533 4.493 3.960 -0.001 0.000 0.269 91 G HA3 0.533 4.493 3.960 -0.001 0.000 0.269 91 G C -0.263 174.649 174.900 0.020 0.000 1.209 91 G CA -0.100 44.968 45.100 -0.052 0.000 0.835 91 G HN 0.489 nan 8.290 nan 0.000 0.534 92 N N -0.451 118.387 118.700 0.231 0.000 2.240 92 N HA 0.565 5.304 4.740 -0.001 0.000 0.302 92 N C -1.037 174.667 175.510 0.324 0.000 1.106 92 N CA -0.663 52.509 53.050 0.204 0.000 0.778 92 N CB 2.984 41.573 38.487 0.169 0.000 1.431 92 N HN 0.301 nan 8.380 nan 0.000 0.479 93 V N 2.258 122.310 119.914 0.229 0.000 2.540 93 V HA 0.536 4.655 4.120 -0.001 0.000 0.302 93 V C -0.165 176.014 176.094 0.143 0.000 1.035 93 V CA -0.578 61.863 62.300 0.234 0.000 0.873 93 V CB 1.223 33.194 31.823 0.248 0.000 0.992 93 V HN 0.588 nan 8.190 nan 0.000 0.428 97 T N 1.791 116.321 114.554 -0.038 0.000 2.864 97 T HA 0.873 5.223 4.350 -0.001 0.000 0.276 97 T C 0.921 175.573 174.700 -0.079 0.000 1.006 97 T CA 1.347 63.416 62.100 -0.053 0.000 0.970 97 T CB 0.478 69.340 68.868 -0.011 0.000 1.420 97 T HN 2.310 nan 8.240 nan 0.000 0.601 98 G N 0.118 108.833 108.800 -0.141 0.000 2.484 98 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.225 98 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.225 98 G C -1.060 173.507 174.900 -0.554 0.000 1.250 98 G CA -0.072 44.895 45.100 -0.221 0.000 0.926 98 G HN 0.777 nan 8.290 nan 0.000 0.581 99 F N -0.289 119.688 119.950 0.045 0.000 2.599 99 F HA 0.676 5.203 4.527 -0.001 0.000 0.311 99 F C 0.525 176.438 175.800 0.189 0.000 1.076 99 F CA -0.791 57.271 58.000 0.103 0.000 0.937 99 F CB 2.005 40.908 39.000 -0.161 0.000 1.282 99 F HN 0.700 nan 8.300 nan 0.000 0.460 100 H N 1.430 120.849 119.070 0.582 0.000 2.417 100 H HA 0.331 4.887 4.556 -0.000 0.000 0.325 100 H C -0.440 175.125 175.328 0.396 0.000 1.549 100 H CA -0.455 55.853 56.048 0.434 0.000 1.476 100 H CB 1.111 31.156 29.762 0.472 0.000 1.732 100 H HN 0.635 nan 8.280 nan 0.000 0.695 101 K N -0.335 120.392 120.400 0.545 0.000 2.276 101 K HA 0.283 4.603 4.320 -0.001 0.000 0.259 101 K C 0.863 177.584 176.600 0.202 0.000 1.001 101 K CA 0.121 56.540 56.287 0.220 0.000 0.927 101 K CB 0.520 33.029 32.500 0.015 0.000 0.969 101 K HN 0.462 nan 8.250 nan 0.000 0.490 102 A N 1.643 124.530 122.820 0.111 0.000 1.978 102 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 102 A C 2.174 179.801 177.584 0.072 0.000 1.170 102 A CA 1.809 53.922 52.037 0.126 0.000 0.636 102 A CB -0.601 18.408 19.000 0.014 0.000 0.810 102 A HN 0.954 nan 8.150 nan 0.000 0.448 103 K N -1.352 118.966 120.400 -0.137 0.000 2.218 103 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 103 K C 0.552 177.035 176.600 -0.195 0.000 1.046 103 K CA 1.439 57.577 56.287 -0.248 0.000 0.933 103 K CB -0.244 31.961 32.500 -0.491 0.000 0.728 103 K HN 0.435 nan 8.250 nan 0.000 0.454 104 F N -0.245 119.638 119.950 -0.112 0.000 2.773 104 F HA 0.167 4.694 4.527 -0.001 0.000 0.304 104 F C -0.371 175.083 175.800 -0.576 0.000 1.129 104 F CA -0.123 57.666 58.000 -0.352 0.000 1.378 104 F CB -0.151 38.545 39.000 -0.507 0.000 1.095 104 F HN -0.126 nan 8.300 nan 0.000 0.565 105 Y N -0.659 119.744 120.300 0.171 0.000 2.373 105 Y HA 0.215 4.765 4.550 -0.001 0.000 0.336 105 Y C 0.207 176.154 175.900 0.080 0.000 0.979 105 Y CA -1.958 56.229 58.100 0.145 0.000 1.080 105 Y CB 0.778 39.313 38.460 0.125 0.000 1.190 105 Y HN -0.183 nan 8.280 nan 0.000 0.446 106 D N 3.936 124.468 120.400 0.219 0.000 2.502 106 D HA -0.076 4.564 4.640 -0.001 0.000 0.249 106 D C 0.878 177.237 176.300 0.099 0.000 1.188 106 D CA 0.365 54.462 54.000 0.162 0.000 0.890 106 D CB 0.924 41.837 40.800 0.189 0.000 1.140 106 D HN 0.867 nan 8.370 nan 0.000 0.505 107 K N 3.253 123.622 120.400 -0.051 0.000 2.439 107 K HA -0.159 4.160 4.320 -0.001 0.000 0.197 107 K C 0.797 177.241 176.600 -0.260 0.000 1.041 107 K CA 0.992 57.153 56.287 -0.209 0.000 0.970 107 K CB -0.027 32.251 32.500 -0.371 0.000 0.773 107 K HN 0.403 nan 8.250 nan 0.000 0.479 108 Y N 1.067 121.393 120.300 0.044 0.000 2.343 108 Y HA 0.046 4.596 4.550 -0.000 0.000 0.294 108 Y C 2.212 178.137 175.900 0.042 0.000 1.122 108 Y CA 0.866 58.986 58.100 0.034 0.000 1.173 108 Y CB 0.605 39.084 38.460 0.032 0.000 1.077 108 Y HN 0.284 nan 8.280 nan 0.000 0.542 109 S N -1.702 114.130 115.700 0.219 0.000 2.787 109 S HA 0.156 4.626 4.470 -0.001 0.000 0.255 109 S C 0.618 175.322 174.600 0.172 0.000 1.051 109 S CA -0.152 58.150 58.200 0.170 0.000 1.124 109 S CB -0.624 62.671 63.200 0.159 0.000 1.104 109 S HN 0.190 nan 8.310 nan 0.000 0.623 110 S N 2.072 117.886 115.700 0.191 0.000 2.576 110 S HA 0.127 4.597 4.470 -0.001 0.000 0.272 110 S C 1.197 175.958 174.600 0.269 0.000 1.352 110 S CA -0.231 58.132 58.200 0.271 0.000 1.021 110 S CB -0.012 63.377 63.200 0.315 0.000 0.887 110 S HN 0.674 nan 8.310 nan 0.000 0.542 111 W N 2.668 124.030 121.300 0.104 0.000 2.425 111 W HA -0.056 4.603 4.660 -0.001 0.000 0.277 111 W C 1.269 177.779 176.519 -0.015 0.000 1.231 111 W CA 0.496 57.874 57.345 0.054 0.000 1.248 111 W CB -1.508 27.996 29.460 0.073 0.000 1.117 111 W HN 0.645 nan 8.180 nan 0.000 0.568 112 L N 2.865 123.795 121.223 -0.488 0.000 2.042 112 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 112 L C 2.634 179.240 176.870 -0.440 0.000 1.076 112 L CA 3.163 57.531 54.840 -0.787 0.000 0.749 112 L CB -1.269 40.200 42.059 -0.984 0.000 0.893 112 L HN 0.032 nan 8.230 nan 0.000 0.432 113 A N -1.734 120.958 122.820 -0.214 0.000 1.897 113 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 113 A C 2.180 179.706 177.584 -0.096 0.000 1.181 113 A CA 1.813 53.767 52.037 -0.139 0.000 0.620 113 A CB -0.678 18.289 19.000 -0.055 0.000 0.821 113 A HN 0.292 nan 8.150 nan 0.000 0.443 114 V N -0.599 119.293 119.914 -0.038 0.000 2.949 114 V HA 0.035 4.155 4.120 -0.001 0.000 0.245 114 V C 0.731 176.823 176.094 -0.003 0.000 1.086 114 V CA 0.457 62.760 62.300 0.004 0.000 1.097 114 V CB 0.432 32.292 31.823 0.062 0.000 0.762 114 V HN 0.219 nan 8.190 nan 0.000 0.470 115 V N 2.584 122.494 119.914 -0.007 0.000 2.530 115 V HA 0.232 4.352 4.120 -0.001 0.000 0.282 115 V C -2.223 173.832 176.094 -0.065 0.000 1.048 115 V CA -1.651 60.655 62.300 0.009 0.000 0.997 115 V CB 0.790 32.684 31.823 0.118 0.000 0.987 115 V HN 0.316 nan 8.190 nan 0.000 0.477 116 P HA 0.080 nan 4.420 nan 0.000 0.265 116 P C 1.106 178.349 177.300 -0.095 0.000 1.193 116 P CA 0.253 63.316 63.100 -0.061 0.000 0.765 116 P CB 0.402 32.085 31.700 -0.028 0.000 0.823 117 T N 1.667 116.141 114.554 -0.133 0.000 2.620 117 T HA -0.276 4.074 4.350 -0.001 0.000 0.267 117 T C 1.503 176.118 174.700 -0.142 0.000 1.044 117 T CA 1.800 63.791 62.100 -0.181 0.000 1.161 117 T CB -0.579 68.172 68.868 -0.195 0.000 0.862 117 T HN 0.594 nan 8.240 nan 0.000 0.438 118 E N 0.436 120.577 120.200 -0.099 0.000 2.086 118 E HA -0.247 4.102 4.350 -0.001 0.000 0.200 118 E C 2.196 178.774 176.600 -0.038 0.000 1.012 118 E CA 1.354 57.714 56.400 -0.067 0.000 0.812 118 E CB 0.021 29.703 29.700 -0.030 0.000 0.743 118 E HN 0.444 nan 8.360 nan 0.000 0.453 119 E N 0.194 120.384 120.200 -0.018 0.000 2.107 119 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 119 E C 2.268 178.901 176.600 0.054 0.000 0.982 119 E CA 0.618 57.032 56.400 0.024 0.000 0.809 119 E CB -0.164 29.562 29.700 0.043 0.000 0.756 119 E HN 0.465 nan 8.360 nan 0.000 0.459 120 I N 0.704 121.277 120.570 0.005 0.000 2.226 120 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 120 I C 2.411 178.554 176.117 0.042 0.000 1.100 120 I CA 0.663 61.964 61.300 0.001 0.000 1.374 120 I CB -0.285 37.568 38.000 -0.245 0.000 1.057 120 I HN -0.076 nan 8.210 nan 0.000 0.413 121 V N 0.767 120.663 119.914 -0.031 0.000 2.282 121 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 121 V C 1.507 177.617 176.094 0.027 0.000 1.057 121 V CA 1.578 63.858 62.300 -0.033 0.000 1.032 121 V CB -0.729 31.024 31.823 -0.116 0.000 0.645 121 V HN 0.379 nan 8.190 nan 0.000 0.447 125 V N 2.578 122.558 119.914 0.109 0.000 2.324 125 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 125 V C 2.796 178.956 176.094 0.111 0.000 1.060 125 V CA 2.892 65.248 62.300 0.093 0.000 1.042 125 V CB -1.158 30.708 31.823 0.071 0.000 0.650 125 V HN 0.684 nan 8.190 nan 0.000 0.450 126 A N -0.622 122.275 122.820 0.130 0.000 1.940 126 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 126 A C 2.214 179.863 177.584 0.109 0.000 1.176 126 A CA 1.985 54.097 52.037 0.124 0.000 0.631 126 A CB -0.449 18.646 19.000 0.159 0.000 0.814 126 A HN 0.649 nan 8.150 nan 0.000 0.446 127 E N -0.500 119.772 120.200 0.120 0.000 2.106 127 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 127 E C 1.876 178.511 176.600 0.058 0.000 0.984 127 E CA 0.909 57.335 56.400 0.043 0.000 0.806 127 E CB -0.190 29.502 29.700 -0.013 0.000 0.750 127 E HN 0.567 nan 8.360 nan 0.000 0.458 128 I N 1.156 121.785 120.570 0.099 0.000 2.286 128 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 128 I C 1.830 178.035 176.117 0.148 0.000 1.104 128 I CA 1.490 62.883 61.300 0.155 0.000 1.397 128 I CB -0.600 37.514 38.000 0.189 0.000 1.072 128 I HN 0.119 nan 8.210 nan 0.000 0.417 129 E N -0.313 119.955 120.200 0.114 0.000 2.413 129 E HA 0.011 4.361 4.350 -0.001 0.000 0.203 129 E C 1.573 178.202 176.600 0.049 0.000 0.957 129 E CA 0.145 56.599 56.400 0.090 0.000 0.950 129 E CB 0.539 30.299 29.700 0.099 0.000 0.957 129 E HN 0.506 nan 8.360 nan 0.000 0.497 130 E N 0.157 120.384 120.200 0.045 0.000 2.207 130 E HA 0.243 4.593 4.350 -0.001 0.000 0.197 130 E C 0.767 177.371 176.600 0.006 0.000 0.914 130 E CA 0.331 56.746 56.400 0.024 0.000 0.914 130 E CB 1.157 30.876 29.700 0.032 0.000 0.893 130 E HN 0.099 nan 8.360 nan 0.000 0.479 134 E N 1.637 121.667 120.200 -0.283 0.000 2.265 134 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 134 E C 0.472 177.018 176.600 -0.091 0.000 0.996 134 E CA 0.923 57.187 56.400 -0.227 0.000 0.832 134 E CB 0.125 29.649 29.700 -0.293 0.000 0.756 134 E HN 0.481 nan 8.360 nan 0.000 0.491 135 Y N 0.186 120.459 120.300 -0.046 0.000 2.461 135 Y HA 0.151 4.701 4.550 -0.000 0.000 0.277 135 Y C 0.102 175.980 175.900 -0.036 0.000 1.182 135 Y CA -0.574 57.509 58.100 -0.028 0.000 1.276 135 Y CB -0.751 37.704 38.460 -0.009 0.000 1.087 135 Y HN -0.023 nan 8.280 nan 0.000 0.519 136 N N -1.368 117.344 118.700 0.019 0.000 2.725 136 N HA -0.303 4.437 4.740 -0.001 0.000 0.249 136 N C -0.889 174.650 175.510 0.048 0.000 1.103 136 N CA 0.777 53.794 53.050 -0.055 0.000 0.707 136 N CB -1.764 36.723 38.487 0.000 0.000 1.043 136 N HN 0.255 nan 8.380 nan 0.000 0.553 137 Y N -2.778 117.484 120.300 -0.063 0.000 4.177 137 Y HA -0.264 4.285 4.550 -0.001 0.000 0.227 137 Y C 1.268 177.013 175.900 -0.258 0.000 1.154 137 Y CA 0.912 58.874 58.100 -0.230 0.000 1.887 137 Y CB -2.540 35.746 38.460 -0.290 0.000 1.594 137 Y HN 0.679 nan 8.280 nan 0.000 0.668 138 N N 0.077 118.801 118.700 0.040 0.000 2.521 138 N HA 0.337 5.077 4.740 -0.001 0.000 0.188 138 N C 1.031 176.513 175.510 -0.046 0.000 1.146 138 N CA 1.341 54.392 53.050 0.002 0.000 0.893 138 N CB 0.424 38.924 38.487 0.023 0.000 0.975 138 N HN 0.608 nan 8.380 nan 0.000 0.451 139 G N -0.556 108.194 108.800 -0.084 0.000 2.340 139 G HA2 0.255 4.215 3.960 -0.001 0.000 0.299 139 G HA3 0.255 4.215 3.960 -0.001 0.000 0.299 139 G C -2.610 172.239 174.900 -0.085 0.000 1.291 139 G CA -0.548 44.504 45.100 -0.080 0.000 0.841 139 G HN -0.021 nan 8.290 nan 0.000 0.500 140 P HA 0.201 nan 4.420 nan 0.000 0.245 140 P C 0.229 177.527 177.300 -0.003 0.000 1.206 140 P CA 0.284 63.355 63.100 -0.047 0.000 0.781 140 P CB 0.491 32.172 31.700 -0.031 0.000 0.994 141 V N 1.298 121.233 119.914 0.034 0.000 2.407 141 V HA 0.220 4.339 4.120 -0.001 0.000 0.278 141 V C 0.241 176.485 176.094 0.250 0.000 1.037 141 V CA -0.614 61.753 62.300 0.112 0.000 0.900 141 V CB 2.076 33.949 31.823 0.082 0.000 0.983 141 V HN -0.229 nan 8.190 nan 0.000 0.459 142 V N 5.265 125.293 119.914 0.190 0.000 2.495 142 V HA 0.536 4.655 4.120 -0.001 0.000 0.298 142 V C -0.148 175.951 176.094 0.009 0.000 1.031 142 V CA -0.813 61.575 62.300 0.147 0.000 0.871 142 V CB 1.918 33.815 31.823 0.123 0.000 0.988 142 V HN 0.869 nan 8.190 nan 0.000 0.432 143 K N 5.099 125.345 120.400 -0.257 0.000 2.616 143 K HA 0.491 4.810 4.320 -0.001 0.000 0.241 143 K C -0.476 175.946 176.600 -0.297 0.000 0.961 143 K CA -0.655 55.427 56.287 -0.342 0.000 0.942 143 K CB 0.984 33.098 32.500 -0.642 0.000 1.153 143 K HN 0.645 nan 8.250 nan 0.000 0.452 144 R N 1.834 122.242 120.500 -0.153 0.000 2.389 144 R HA 0.105 4.445 4.340 -0.001 0.000 0.295 144 R C 0.185 176.415 176.300 -0.116 0.000 1.075 144 R CA -0.294 55.733 56.100 -0.120 0.000 1.005 144 R CB 1.495 31.760 30.300 -0.058 0.000 0.987 144 R HN 0.476 nan 8.270 nan 0.000 0.452 145 S N 1.062 116.693 115.700 -0.114 0.000 2.593 145 S HA 0.042 4.511 4.470 -0.001 0.000 0.269 145 S C 1.051 175.615 174.600 -0.060 0.000 1.334 145 S CA -0.325 57.824 58.200 -0.086 0.000 1.015 145 S CB 0.739 63.891 63.200 -0.080 0.000 0.912 145 S HN 0.536 nan 8.310 nan 0.000 0.541 146 K N 1.445 121.816 120.400 -0.048 0.000 2.288 146 K HA 0.083 4.403 4.320 -0.001 0.000 0.201 146 K C 0.753 177.332 176.600 -0.035 0.000 1.048 146 K CA 0.592 56.855 56.287 -0.039 0.000 0.956 146 K CB -0.191 32.288 32.500 -0.036 0.000 0.746 146 K HN 0.610 nan 8.250 nan 0.000 0.461 147 A N 2.261 125.061 122.820 -0.035 0.000 2.440 147 A HA 0.151 4.471 4.320 -0.001 0.000 0.251 147 A C -0.391 177.180 177.584 -0.023 0.000 1.089 147 A CA 0.001 52.023 52.037 -0.025 0.000 0.779 147 A CB 0.226 19.215 19.000 -0.019 0.000 1.022 147 A HN 0.107 nan 8.150 nan 0.000 0.492 148 K N 1.318 121.714 120.400 -0.007 0.000 2.208 148 K HA 0.630 4.950 4.320 -0.001 0.000 0.247 148 K C -0.024 176.597 176.600 0.034 0.000 0.953 148 K CA -0.534 55.759 56.287 0.010 0.000 0.837 148 K CB 2.092 34.605 32.500 0.022 0.000 1.131 148 K HN 0.798 nan 8.250 nan 0.000 0.431 149 A N 0.542 123.388 122.820 0.043 0.000 2.407 149 A HA 0.396 4.716 4.320 -0.001 0.000 0.248 149 A C 0.820 178.496 177.584 0.153 0.000 1.082 149 A CA 0.196 52.272 52.037 0.065 0.000 0.785 149 A CB 0.059 19.078 19.000 0.032 0.000 1.020 149 A HN 0.916 nan 8.150 nan 0.000 0.489 150 G N 0.217 109.116 108.800 0.164 0.000 3.596 150 G HA2 0.472 4.431 3.960 -0.001 0.000 0.274 150 G HA3 0.472 4.431 3.960 -0.001 0.000 0.274 150 G C -0.147 174.873 174.900 0.200 0.000 1.007 150 G CA 0.371 45.651 45.100 0.300 0.000 0.825 150 G HN 0.782 nan 8.290 nan 0.000 0.508 151 I N -0.686 119.925 120.570 0.068 0.000 2.947 151 I HA 0.609 4.778 4.170 -0.001 0.000 0.301 151 I C -1.892 174.201 176.117 -0.040 0.000 1.453 151 I CA -1.110 60.173 61.300 -0.028 0.000 0.984 151 I CB 2.317 40.293 38.000 -0.039 0.000 1.333 151 I HN -0.032 nan 8.210 nan 0.000 0.475 155 G N -0.176 108.727 108.800 0.172 0.000 2.682 155 G HA2 0.790 4.750 3.960 -0.001 0.000 0.300 155 G HA3 0.790 4.750 3.960 -0.001 0.000 0.300 155 G C -0.619 174.431 174.900 0.249 0.000 1.391 155 G CA 0.283 45.546 45.100 0.272 0.000 0.990 155 G HN 1.643 nan 8.290 nan 0.000 0.501 156 T N -0.941 113.802 114.554 0.315 0.000 2.908 156 T HA 0.816 5.165 4.350 -0.001 0.000 0.290 156 T C 0.590 175.432 174.700 0.237 0.000 1.034 156 T CA -0.210 62.015 62.100 0.208 0.000 1.010 156 T CB 2.072 71.029 68.868 0.149 0.000 1.068 156 T HN 0.941 nan 8.240 nan 0.000 0.481 157 G N -0.327 108.559 108.800 0.142 0.000 2.557 157 G HA2 0.454 4.414 3.960 -0.001 0.000 0.302 157 G HA3 0.454 4.414 3.960 -0.001 0.000 0.302 157 G C -1.270 173.712 174.900 0.137 0.000 1.311 157 G CA -0.964 44.218 45.100 0.136 0.000 1.030 157 G HN 0.795 nan 8.290 nan 0.000 0.509 158 Y N 0.618 120.949 120.300 0.051 0.000 2.587 158 Y HA 0.374 4.924 4.550 -0.001 0.000 0.344 158 Y C 1.279 177.200 175.900 0.035 0.000 1.061 158 Y CA 0.478 58.606 58.100 0.046 0.000 1.370 158 Y CB 0.256 38.739 38.460 0.039 0.000 1.163 158 Y HN 1.109 nan 8.280 nan 0.000 0.527 159 G N 3.811 112.172 108.800 -0.733 0.000 2.203 159 G HA2 0.009 3.968 3.960 -0.001 0.000 0.263 159 G HA3 0.009 3.968 3.960 -0.001 0.000 0.263 159 G C -0.161 174.587 174.900 -0.254 0.000 1.012 159 G CA 0.374 45.097 45.100 -0.628 0.000 0.749 159 G HN 1.581 nan 8.290 nan 0.000 0.512 160 A N -1.125 121.617 122.820 -0.130 0.000 2.594 160 A HA 0.704 5.024 4.320 -0.001 0.000 0.296 160 A C -0.743 176.843 177.584 0.005 0.000 1.056 160 A CA -0.538 51.472 52.037 -0.046 0.000 0.693 160 A CB 1.008 19.989 19.000 -0.031 0.000 1.278 160 A HN 0.777 nan 8.150 nan 0.000 0.408 161 I N 2.064 122.650 120.570 0.027 0.000 2.328 161 I HA 0.229 4.398 4.170 -0.001 0.000 0.287 161 I C -0.277 175.852 176.117 0.019 0.000 1.012 161 I CA -0.377 60.953 61.300 0.050 0.000 1.195 161 I CB 1.375 39.438 38.000 0.105 0.000 1.350 161 I HN 0.817 nan 8.210 nan 0.000 0.464 162 D N 4.814 125.218 120.400 0.006 0.000 2.372 162 D HA 0.070 4.710 4.640 -0.001 0.000 0.243 162 D C 1.679 177.955 176.300 -0.040 0.000 1.121 162 D CA -0.262 53.725 54.000 -0.021 0.000 0.898 162 D CB 1.013 41.797 40.800 -0.028 0.000 1.202 162 D HN 0.531 nan 8.370 nan 0.000 0.428 163 R N 2.185 122.652 120.500 -0.055 0.000 2.119 163 R HA -0.204 4.136 4.340 -0.001 0.000 0.246 163 R C 1.471 177.709 176.300 -0.102 0.000 1.146 163 R CA 1.051 57.108 56.100 -0.072 0.000 0.962 163 R CB -0.613 29.643 30.300 -0.072 0.000 0.863 163 R HN 0.370 nan 8.270 nan 0.000 0.442 164 L N 1.561 122.711 121.223 -0.121 0.000 2.217 164 L HA -0.023 4.316 4.340 -0.001 0.000 0.211 164 L C 2.077 178.824 176.870 -0.205 0.000 1.107 164 L CA 1.545 56.273 54.840 -0.188 0.000 0.783 164 L CB -0.560 41.384 42.059 -0.192 0.000 0.919 164 L HN 0.286 nan 8.230 nan 0.000 0.442 165 E N -1.215 118.917 120.200 -0.114 0.000 2.158 165 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 165 E C 2.029 178.596 176.600 -0.054 0.000 0.982 165 E CA 0.470 56.829 56.400 -0.068 0.000 0.823 165 E CB -0.112 29.594 29.700 0.009 0.000 0.766 165 E HN 0.207 nan 8.360 nan 0.000 0.468 166 L N 1.799 122.994 121.223 -0.047 0.000 2.093 166 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 166 L C 2.147 178.974 176.870 -0.071 0.000 1.085 166 L CA 1.751 56.581 54.840 -0.017 0.000 0.755 166 L CB -0.224 41.809 42.059 -0.044 0.000 0.904 166 L HN -0.103 nan 8.230 nan 0.000 0.435 167 K N -0.728 119.579 120.400 -0.156 0.000 2.063 167 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 167 K C 1.960 178.354 176.600 -0.344 0.000 1.048 167 K CA 1.449 57.583 56.287 -0.256 0.000 0.928 167 K CB -0.210 32.109 32.500 -0.303 0.000 0.713 167 K HN 0.434 nan 8.250 nan 0.000 0.442 168 A N 0.819 123.432 122.820 -0.344 0.000 1.968 168 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 168 A C 2.031 179.505 177.584 -0.182 0.000 1.169 168 A CA 0.916 52.750 52.037 -0.339 0.000 0.638 168 A CB -0.409 18.408 19.000 -0.304 0.000 0.812 168 A HN 0.293 nan 8.150 nan 0.000 0.446 169 L N -0.781 120.365 121.223 -0.128 0.000 2.093 169 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 169 L C 2.623 179.319 176.870 -0.289 0.000 1.085 169 L CA 1.810 56.609 54.840 -0.068 0.000 0.755 169 L CB -0.407 41.723 42.059 0.117 0.000 0.904 169 L HN 0.613 nan 8.230 nan 0.000 0.435 170 E N 0.112 119.961 120.200 -0.585 0.000 2.072 170 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 170 E C 2.233 178.421 176.600 -0.686 0.000 0.985 170 E CA 1.229 56.895 56.400 -1.223 0.000 0.801 170 E CB 0.140 29.140 29.700 -1.167 0.000 0.750 170 E HN 0.220 nan 8.360 nan 0.000 0.452 171 V N 1.254 120.904 119.914 -0.440 0.000 2.343 171 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 171 V C 2.447 178.416 176.094 -0.209 0.000 1.051 171 V CA 1.867 63.990 62.300 -0.294 0.000 1.036 171 V CB -0.726 30.976 31.823 -0.203 0.000 0.654 171 V HN 0.477 nan 8.190 nan 0.000 0.451 172 A N -0.126 122.596 122.820 -0.164 0.000 1.877 172 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 172 A C 2.436 179.943 177.584 -0.128 0.000 1.186 172 A CA 2.056 54.033 52.037 -0.100 0.000 0.620 172 A CB -0.845 18.123 19.000 -0.054 0.000 0.822 172 A HN 0.565 nan 8.150 nan 0.000 0.443 173 A N -0.214 122.505 122.820 -0.168 0.000 1.902 173 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 173 A C 2.258 179.757 177.584 -0.142 0.000 1.181 173 A CA 1.664 53.639 52.037 -0.104 0.000 0.623 173 A CB -0.458 18.528 19.000 -0.022 0.000 0.818 173 A HN 0.554 nan 8.150 nan 0.000 0.443 174 R N -1.089 119.226 120.500 -0.308 0.000 2.075 174 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 174 R C 2.259 178.447 176.300 -0.186 0.000 1.126 174 R CA 1.738 57.614 56.100 -0.373 0.000 0.963 174 R CB -0.652 29.249 30.300 -0.666 0.000 0.858 174 R HN 0.519 nan 8.270 nan 0.000 0.435 175 T N 0.036 114.500 114.554 -0.150 0.000 2.777 175 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 175 T C 1.895 176.550 174.700 -0.075 0.000 1.040 175 T CA 1.683 63.735 62.100 -0.080 0.000 1.141 175 T CB -0.206 68.629 68.868 -0.055 0.000 0.868 175 T HN 0.225 nan 8.240 nan 0.000 0.444 176 S N 0.637 116.279 115.700 -0.096 0.000 2.355 176 S HA -0.017 4.453 4.470 -0.001 0.000 0.222 176 S C 2.071 176.625 174.600 -0.077 0.000 1.031 176 S CA 0.732 58.861 58.200 -0.120 0.000 0.993 176 S CB -0.481 62.653 63.200 -0.111 0.000 0.859 176 S HN 0.445 nan 8.310 nan 0.000 0.453 177 I N 1.287 121.844 120.570 -0.023 0.000 2.163 177 I HA -0.192 3.978 4.170 -0.001 0.000 0.243 177 I C 2.198 178.340 176.117 0.042 0.000 1.085 177 I CA 1.236 62.558 61.300 0.037 0.000 1.347 177 I CB -0.288 37.787 38.000 0.126 0.000 1.044 177 I HN 0.319 nan 8.210 nan 0.000 0.408 178 L N -0.201 121.042 121.223 0.033 0.000 2.109 178 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 178 L C 2.493 179.399 176.870 0.061 0.000 1.086 178 L CA 1.827 56.698 54.840 0.053 0.000 0.760 178 L CB -0.705 41.377 42.059 0.039 0.000 0.910 178 L HN 0.432 nan 8.230 nan 0.000 0.437 179 T N -5.260 109.317 114.554 0.038 0.000 2.990 179 T HA 0.278 4.628 4.350 -0.001 0.000 0.250 179 T C 1.465 176.216 174.700 0.086 0.000 1.041 179 T CA 0.488 62.648 62.100 0.101 0.000 1.010 179 T CB 0.898 69.835 68.868 0.115 0.000 1.003 179 T HN 0.378 nan 8.240 nan 0.000 0.499 180 G N 1.362 110.118 108.800 -0.073 0.000 2.176 180 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.253 180 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.253 180 G C 0.492 175.006 174.900 -0.644 0.000 0.979 180 G CA 0.075 45.064 45.100 -0.185 0.000 0.641 180 G HN 1.357 nan 8.290 nan 0.000 0.530 181 C N 0.173 118.963 119.300 -0.850 0.000 2.657 181 C HA 0.740 5.200 4.460 -0.001 0.000 0.404 181 C C -0.887 173.758 174.990 -0.576 0.000 1.291 181 C CA -1.732 56.558 59.018 -1.214 0.000 2.218 181 C CB 1.072 28.350 27.740 -0.769 0.000 2.687 181 C HN 0.370 nan 8.230 nan 0.000 0.634 182 P HA 0.465 nan 4.420 nan 0.000 0.273 182 P C -0.694 176.507 177.300 -0.166 0.000 1.250 182 P CA -0.100 62.863 63.100 -0.229 0.000 0.793 182 P CB 0.395 32.005 31.700 -0.151 0.000 1.011 183 I N 0.362 120.862 120.570 -0.117 0.000 2.582 183 I HA 0.434 4.604 4.170 -0.001 0.000 0.292 183 I C -0.449 175.621 176.117 -0.078 0.000 1.066 183 I CA -0.856 60.392 61.300 -0.086 0.000 1.053 183 I CB 2.087 40.048 38.000 -0.065 0.000 1.241 183 I HN 0.161 nan 8.210 nan 0.000 0.421 184 L N 7.144 128.322 121.223 -0.074 0.000 2.385 184 L HA 0.678 5.018 4.340 -0.001 0.000 0.273 184 L C -1.403 175.440 176.870 -0.045 0.000 0.990 184 L CA -0.565 54.231 54.840 -0.074 0.000 0.821 184 L CB 1.873 43.872 42.059 -0.101 0.000 1.279 184 L HN 0.304 nan 8.230 nan 0.000 0.412 185 V N 3.524 123.420 119.914 -0.029 0.000 2.398 185 V HA 0.254 4.373 4.120 -0.001 0.000 0.286 185 V C -0.349 175.775 176.094 0.050 0.000 1.026 185 V CA -0.624 61.691 62.300 0.025 0.000 0.868 185 V CB 1.263 33.105 31.823 0.032 0.000 0.982 185 V HN 0.827 nan 8.190 nan 0.000 0.443 186 H N 3.563 122.657 119.070 0.039 0.000 2.878 186 H HA 0.443 4.998 4.556 -0.000 0.000 0.290 186 H C 0.386 175.833 175.328 0.199 0.000 1.065 186 H CA 0.050 56.194 56.048 0.161 0.000 1.477 186 H CB 0.790 30.725 29.762 0.288 0.000 1.484 186 H HN 0.821 nan 8.280 nan 0.000 0.504 187 T N 2.087 116.575 114.554 -0.111 0.000 2.943 187 T HA 0.206 4.555 4.350 -0.001 0.000 0.284 187 T C 0.027 174.571 174.700 -0.261 0.000 1.015 187 T CA -1.199 60.863 62.100 -0.063 0.000 1.042 187 T CB 1.724 70.603 68.868 0.018 0.000 1.055 187 T HN 0.614 nan 8.240 nan 0.000 0.500 188 Q N 1.598 121.388 119.800 -0.018 0.000 2.360 188 Q HA 0.462 4.802 4.340 -0.001 0.000 0.254 188 Q C -0.172 175.925 176.000 0.161 0.000 0.975 188 Q CA -0.645 55.205 55.803 0.078 0.000 0.912 188 Q CB 0.032 28.931 28.738 0.269 0.000 1.212 188 Q HN 0.703 nan 8.270 nan 0.000 0.452 189 L N 3.963 125.247 121.223 0.103 0.000 4.179 189 L HA -0.251 4.088 4.340 -0.001 0.000 0.418 189 L C 0.890 177.866 176.870 0.177 0.000 1.168 189 L CA 1.620 56.561 54.840 0.167 0.000 0.972 189 L CB -1.943 40.300 42.059 0.307 0.000 2.005 189 L HN 1.028 nan 8.230 nan 0.000 0.935 190 G N -1.749 107.133 108.800 0.137 0.000 2.160 190 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 190 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 190 G C 0.532 175.543 174.900 0.186 0.000 1.008 190 G CA 1.209 46.414 45.100 0.174 0.000 0.724 190 G HN 1.029 nan 8.290 nan 0.000 0.514 194 L N 1.220 122.458 121.223 0.025 0.000 2.042 194 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 194 L C 1.901 178.708 176.870 -0.106 0.000 1.076 194 L CA 3.176 57.980 54.840 -0.061 0.000 0.749 194 L CB -0.506 41.579 42.059 0.043 0.000 0.893 194 L HN 0.483 nan 8.230 nan 0.000 0.432 195 E N -1.083 119.047 120.200 -0.116 0.000 2.072 195 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 195 E C 2.239 178.548 176.600 -0.486 0.000 0.982 195 E CA 1.230 57.422 56.400 -0.346 0.000 0.803 195 E CB -0.445 29.119 29.700 -0.227 0.000 0.755 195 E HN 0.308 nan 8.360 nan 0.000 0.453 196 V N 1.295 121.112 119.914 -0.162 0.000 2.252 196 V HA -0.356 3.764 4.120 -0.001 0.000 0.249 196 V C 2.241 178.307 176.094 -0.047 0.000 1.056 196 V CA 2.053 64.333 62.300 -0.033 0.000 1.022 196 V CB -0.958 30.878 31.823 0.023 0.000 0.641 196 V HN 0.380 nan 8.190 nan 0.000 0.445 197 A N -0.225 122.547 122.820 -0.079 0.000 1.873 197 A HA -0.323 3.997 4.320 -0.001 0.000 0.218 197 A C 2.250 179.796 177.584 -0.064 0.000 1.193 197 A CA 2.511 54.509 52.037 -0.064 0.000 0.629 197 A CB -0.576 18.373 19.000 -0.085 0.000 0.826 197 A HN 0.576 nan 8.150 nan 0.000 0.447 198 K N -1.220 119.099 120.400 -0.135 0.000 2.097 198 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 198 K C 1.878 178.453 176.600 -0.043 0.000 1.049 198 K CA 1.683 57.902 56.287 -0.113 0.000 0.933 198 K CB -0.371 32.033 32.500 -0.160 0.000 0.717 198 K HN 0.791 nan 8.250 nan 0.000 0.442 199 H N 0.320 119.380 119.070 -0.016 0.000 2.299 199 H HA -0.060 4.496 4.556 -0.001 0.000 0.302 199 H C 2.129 177.491 175.328 0.058 0.000 1.078 199 H CA 1.121 57.144 56.048 -0.043 0.000 1.323 199 H CB -0.020 29.765 29.762 0.039 0.000 1.381 199 H HN 0.004 nan 8.280 nan 0.000 0.498 200 L N 0.361 121.744 121.223 0.266 0.000 2.012 200 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 200 L C 2.343 179.339 176.870 0.211 0.000 1.073 200 L CA 1.213 56.222 54.840 0.282 0.000 0.748 200 L CB -0.342 41.804 42.059 0.144 0.000 0.891 200 L HN 0.319 nan 8.230 nan 0.000 0.431 201 I N -0.411 120.222 120.570 0.105 0.000 2.315 201 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 201 I C 2.579 178.727 176.117 0.053 0.000 1.117 201 I CA 1.267 62.607 61.300 0.065 0.000 1.404 201 I CB -0.738 37.275 38.000 0.022 0.000 1.071 201 I HN 0.272 nan 8.210 nan 0.000 0.419 202 G N 0.528 109.332 108.800 0.006 0.000 2.432 202 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 202 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 202 G C 1.389 176.230 174.900 -0.098 0.000 1.135 202 G CA 0.436 45.484 45.100 -0.086 0.000 0.767 202 G HN 0.258 nan 8.290 nan 0.000 0.550 203 F N 0.645 120.652 119.950 0.096 0.000 2.604 203 F HA 0.267 4.793 4.527 -0.000 0.000 0.298 203 F C 2.203 178.112 175.800 0.182 0.000 1.131 203 F CA 0.803 58.894 58.000 0.150 0.000 1.457 203 F CB 0.303 39.381 39.000 0.130 0.000 1.095 203 F HN 0.310 nan 8.300 nan 0.000 0.574 204 G N -0.658 108.295 108.800 0.255 0.000 2.192 204 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.193 204 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.193 204 G C 0.343 175.331 174.900 0.147 0.000 0.999 204 G CA -0.346 44.859 45.100 0.175 0.000 0.659 204 G HN 0.545 nan 8.290 nan 0.000 0.503 205 A N 0.065 122.977 122.820 0.153 0.000 2.445 205 A HA 0.548 4.868 4.320 -0.001 0.000 0.242 205 A C 0.593 178.206 177.584 0.050 0.000 1.075 205 A CA 0.398 52.487 52.037 0.087 0.000 0.777 205 A CB 0.271 19.317 19.000 0.076 0.000 1.013 205 A HN 0.694 nan 8.150 nan 0.000 0.493 206 N N 1.997 120.709 118.700 0.019 0.000 2.420 206 N HA 0.203 4.942 4.740 -0.001 0.000 0.262 206 N C -1.820 173.688 175.510 -0.003 0.000 1.144 206 N CA -2.081 50.972 53.050 0.005 0.000 0.952 206 N CB 0.917 39.397 38.487 -0.012 0.000 1.081 206 N HN 0.191 nan 8.380 nan 0.000 0.480 207 P HA -0.123 nan 4.420 nan 0.000 0.218 207 P C 0.353 177.650 177.300 -0.004 0.000 1.146 207 P CA 1.220 64.323 63.100 0.004 0.000 0.820 207 P CB 0.301 32.010 31.700 0.015 0.000 0.778 208 D N -1.216 119.178 120.400 -0.011 0.000 2.350 208 D HA -0.089 4.550 4.640 -0.001 0.000 0.216 208 D C 1.475 177.743 176.300 -0.054 0.000 0.968 208 D CA 0.798 54.780 54.000 -0.030 0.000 0.894 208 D CB -0.051 40.731 40.800 -0.031 0.000 0.909 208 D HN -0.002 nan 8.370 nan 0.000 0.520 209 K N -0.153 120.212 120.400 -0.057 0.000 2.358 209 K HA 0.219 4.538 4.320 -0.001 0.000 0.197 209 K C 0.011 176.563 176.600 -0.079 0.000 1.025 209 K CA -0.031 56.206 56.287 -0.084 0.000 1.104 209 K CB 1.081 33.519 32.500 -0.105 0.000 0.855 209 K HN 0.236 nan 8.250 nan 0.000 0.531 210 I N 1.956 122.490 120.570 -0.059 0.000 2.339 210 I HA 0.181 4.351 4.170 -0.001 0.000 0.290 210 I C -0.157 175.919 176.117 -0.069 0.000 0.994 210 I CA -0.522 60.744 61.300 -0.056 0.000 1.191 210 I CB 1.330 39.308 38.000 -0.036 0.000 1.343 210 I HN -0.160 nan 8.210 nan 0.000 0.458 211 Q N 6.137 125.888 119.800 -0.082 0.000 2.274 211 Q HA 0.645 4.985 4.340 -0.001 0.000 0.260 211 Q C -0.952 174.978 176.000 -0.116 0.000 0.974 211 Q CA -0.686 55.053 55.803 -0.107 0.000 0.876 211 Q CB 3.165 31.838 28.738 -0.109 0.000 1.297 211 Q HN 0.560 nan 8.270 nan 0.000 0.446 212 I N 1.319 121.791 120.570 -0.162 0.000 2.389 212 I HA 0.293 4.462 4.170 -0.001 0.000 0.288 212 I C -0.251 175.706 176.117 -0.267 0.000 0.999 212 I CA -0.419 60.777 61.300 -0.173 0.000 1.129 212 I CB 1.911 39.819 38.000 -0.153 0.000 1.288 212 I HN 0.470 nan 8.210 nan 0.000 0.444 213 S N 4.017 119.544 115.700 -0.288 0.000 2.672 213 S HA 0.388 4.858 4.470 -0.001 0.000 0.276 213 S C 0.358 174.635 174.600 -0.538 0.000 1.207 213 S CA -0.184 57.711 58.200 -0.509 0.000 1.002 213 S CB 0.400 63.203 63.200 -0.663 0.000 0.998 213 S HN 0.798 nan 8.310 nan 0.000 0.542 214 H N -0.030 118.937 119.070 -0.171 0.000 3.109 214 H HA -0.112 4.444 4.556 -0.001 0.000 0.245 214 H C 0.638 175.941 175.328 -0.042 0.000 1.187 214 H CA 0.279 56.250 56.048 -0.128 0.000 1.136 214 H CB -1.734 27.921 29.762 -0.178 0.000 1.243 214 H HN 0.340 nan 8.280 nan 0.000 0.328 215 L N 1.629 122.845 121.223 -0.012 0.000 2.275 215 L HA -0.105 4.234 4.340 -0.001 0.000 0.215 215 L C 2.209 179.301 176.870 0.371 0.000 1.119 215 L CA 1.891 56.808 54.840 0.129 0.000 0.790 215 L CB -0.647 41.314 42.059 -0.163 0.000 0.919 215 L HN 0.533 nan 8.230 nan 0.000 0.443 216 N N 0.658 119.591 118.700 0.387 0.000 2.348 216 N HA -0.249 4.491 4.740 -0.001 0.000 0.185 216 N C 1.280 176.903 175.510 0.187 0.000 1.019 216 N CA 0.988 54.233 53.050 0.326 0.000 0.880 216 N CB -0.269 38.361 38.487 0.240 0.000 0.965 216 N HN 0.373 nan 8.380 nan 0.000 0.437 217 K N -0.102 120.408 120.400 0.183 0.000 2.444 217 K HA 0.067 4.387 4.320 -0.001 0.000 0.193 217 K C 0.102 176.838 176.600 0.228 0.000 1.024 217 K CA -0.005 56.411 56.287 0.215 0.000 1.077 217 K CB 0.091 32.628 32.500 0.062 0.000 0.833 217 K HN 0.062 nan 8.250 nan 0.000 0.517 218 N N 1.078 119.886 118.700 0.181 0.000 2.790 218 N HA 0.130 4.869 4.740 -0.001 0.000 0.256 218 N C -2.864 172.670 175.510 0.041 0.000 1.409 218 N CA -2.239 50.887 53.050 0.128 0.000 0.799 218 N CB 1.020 39.622 38.487 0.192 0.000 1.170 218 N HN -0.203 nan 8.380 nan 0.000 0.507 219 P HA 0.166 nan 4.420 nan 0.000 0.235 219 P C -0.995 176.056 177.300 -0.415 0.000 1.765 219 P CA 0.199 63.107 63.100 -0.320 0.000 1.034 219 P CB -0.188 31.183 31.700 -0.549 0.000 1.984 220 D N 2.312 122.351 120.400 -0.603 0.000 2.454 220 D HA 0.056 4.695 4.640 -0.001 0.000 0.247 220 D C 1.193 177.044 176.300 -0.748 0.000 1.129 220 D CA -0.476 53.255 54.000 -0.448 0.000 0.877 220 D CB 1.208 41.909 40.800 -0.166 0.000 1.082 220 D HN 0.087 nan 8.370 nan 0.000 0.537 221 K N 2.557 122.500 120.400 -0.762 0.000 2.209 221 K HA -0.187 4.133 4.320 -0.001 0.000 0.204 221 K C 0.707 177.027 176.600 -0.467 0.000 1.048 221 K CA 1.019 56.852 56.287 -0.756 0.000 0.940 221 K CB -0.218 31.651 32.500 -1.052 0.000 0.729 221 K HN 0.305 nan 8.250 nan 0.000 0.451 222 Y N 0.043 120.228 120.300 -0.192 0.000 2.220 222 Y HA -0.157 4.393 4.550 -0.001 0.000 0.291 222 Y C 2.499 178.454 175.900 0.091 0.000 1.129 222 Y CA 1.052 59.144 58.100 -0.014 0.000 1.161 222 Y CB -0.852 37.587 38.460 -0.034 0.000 0.997 222 Y HN 0.064 nan 8.280 nan 0.000 0.522 223 Y N -0.471 119.871 120.300 0.069 0.000 2.181 223 Y HA -0.311 4.239 4.550 -0.001 0.000 0.288 223 Y C 2.087 178.100 175.900 0.189 0.000 1.146 223 Y CA 1.142 59.292 58.100 0.084 0.000 1.164 223 Y CB -0.890 37.590 38.460 0.033 0.000 0.982 223 Y HN 0.083 nan 8.280 nan 0.000 0.515 224 Y N 0.658 120.987 120.300 0.050 0.000 2.128 224 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 224 Y C 2.695 178.580 175.900 -0.025 0.000 1.154 224 Y CA 1.479 59.575 58.100 -0.006 0.000 1.149 224 Y CB -1.270 37.278 38.460 0.148 0.000 0.976 224 Y HN 0.349 nan 8.280 nan 0.000 0.505 225 E N 0.526 120.872 120.200 0.242 0.000 2.072 225 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 225 E C 2.327 178.962 176.600 0.060 0.000 0.985 225 E CA 1.301 57.800 56.400 0.165 0.000 0.801 225 E CB -0.095 29.767 29.700 0.270 0.000 0.750 225 E HN 0.384 nan 8.360 nan 0.000 0.452 226 K N 0.251 120.687 120.400 0.060 0.000 2.032 226 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 226 K C 2.077 178.629 176.600 -0.079 0.000 1.048 226 K CA 1.604 57.897 56.287 0.010 0.000 0.927 226 K CB -0.027 32.505 32.500 0.053 0.000 0.712 226 K HN 0.060 nan 8.250 nan 0.000 0.441 227 V N 1.580 121.388 119.914 -0.176 0.000 2.261 227 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 227 V C 2.332 178.333 176.094 -0.155 0.000 1.047 227 V CA 1.868 64.035 62.300 -0.222 0.000 1.015 227 V CB -0.346 31.269 31.823 -0.346 0.000 0.642 227 V HN 0.319 nan 8.190 nan 0.000 0.446 228 I N -0.397 120.086 120.570 -0.144 0.000 2.127 228 I HA -0.297 3.873 4.170 -0.001 0.000 0.241 228 I C 2.568 178.551 176.117 -0.223 0.000 1.075 228 I CA 1.853 63.035 61.300 -0.197 0.000 1.334 228 I CB -0.406 37.469 38.000 -0.208 0.000 1.040 228 I HN 0.236 nan 8.210 nan 0.000 0.405 229 K N 0.354 120.662 120.400 -0.152 0.000 2.148 229 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 229 K C 1.924 178.472 176.600 -0.087 0.000 1.050 229 K CA 1.172 57.387 56.287 -0.121 0.000 0.942 229 K CB -0.017 32.444 32.500 -0.065 0.000 0.724 229 K HN 0.374 nan 8.250 nan 0.000 0.446 230 E N -0.625 119.530 120.200 -0.075 0.000 2.299 230 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 230 E C 1.556 178.120 176.600 -0.059 0.000 0.998 230 E CA 1.443 57.809 56.400 -0.056 0.000 0.851 230 E CB 0.397 30.069 29.700 -0.046 0.000 0.795 230 E HN 0.405 nan 8.360 nan 0.000 0.492 231 T N -4.754 109.755 114.554 -0.075 0.000 2.980 231 T HA 0.279 4.629 4.350 -0.001 0.000 0.252 231 T C 1.541 176.216 174.700 -0.042 0.000 0.962 231 T CA 0.488 62.553 62.100 -0.058 0.000 0.932 231 T CB 0.927 69.755 68.868 -0.066 0.000 1.188 231 T HN 0.174 nan 8.240 nan 0.000 0.500 232 G N 1.724 110.483 108.800 -0.068 0.000 2.143 232 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.249 232 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.249 232 G C 0.291 175.259 174.900 0.113 0.000 0.981 232 G CA 0.459 45.554 45.100 -0.007 0.000 0.665 232 G HN 1.540 nan 8.290 nan 0.000 0.528 233 V N -2.329 117.606 119.914 0.035 0.000 3.489 233 V HA 0.850 4.970 4.120 -0.001 0.000 0.297 233 V C 0.639 176.790 176.094 0.096 0.000 1.071 233 V CA 0.292 62.612 62.300 0.034 0.000 1.074 233 V CB 1.173 32.974 31.823 -0.037 0.000 1.188 233 V HN 0.391 nan 8.190 nan 0.000 0.458 234 T N 2.458 117.012 114.554 0.000 0.000 2.807 234 T HA 0.601 4.950 4.350 -0.001 0.000 0.279 234 T C -0.352 174.251 174.700 -0.162 0.000 0.993 234 T CA -0.370 61.706 62.100 -0.039 0.000 0.970 234 T CB 1.064 69.884 68.868 -0.079 0.000 0.950 234 T HN 0.622 nan 8.240 nan 0.000 0.441 235 L N 2.359 123.428 121.223 -0.257 0.000 2.260 235 L HA 0.384 4.724 4.340 -0.001 0.000 0.289 235 L C 0.461 176.970 176.870 -0.601 0.000 1.057 235 L CA -0.747 53.769 54.840 -0.540 0.000 0.811 235 L CB 0.664 42.217 42.059 -0.843 0.000 1.184 235 L HN 0.691 nan 8.230 nan 0.000 0.429 236 C N 5.511 124.510 119.300 -0.502 0.000 2.227 236 C HA 0.429 4.889 4.460 -0.001 0.000 0.333 236 C C 0.168 174.900 174.990 -0.430 0.000 1.145 236 C CA -0.734 58.070 59.018 -0.357 0.000 1.643 236 C CB -1.347 26.271 27.740 -0.203 0.000 2.185 236 C HN 0.496 nan 8.230 nan 0.000 0.497 237 F N 6.053 125.913 119.950 -0.149 0.000 2.396 237 F HA 0.347 4.874 4.527 -0.001 0.000 0.343 237 F C 1.072 176.778 175.800 -0.157 0.000 1.104 237 F CA -0.034 57.871 58.000 -0.157 0.000 1.161 237 F CB 0.778 39.696 39.000 -0.137 0.000 1.146 237 F HN 0.643 nan 8.300 nan 0.000 0.522 238 D N 0.288 120.716 120.400 0.047 0.000 2.570 238 D HA 0.640 5.280 4.640 -0.001 0.000 0.266 238 D C 0.858 177.116 176.300 -0.069 0.000 1.182 238 D CA -0.221 53.750 54.000 -0.048 0.000 1.088 238 D CB 1.415 42.171 40.800 -0.075 0.000 1.186 238 D HN 0.637 nan 8.370 nan 0.000 0.618 239 G N -1.418 107.298 108.800 -0.139 0.000 2.428 239 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.199 239 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.199 239 G C -2.452 172.319 174.900 -0.215 0.000 1.005 239 G CA -0.368 44.652 45.100 -0.135 0.000 0.671 239 G HN 0.525 nan 8.290 nan 0.000 0.485 240 P HA 0.381 nan 4.420 nan 0.000 0.264 240 P C 0.192 177.360 177.300 -0.219 0.000 1.183 240 P CA 1.420 64.329 63.100 -0.319 0.000 0.763 240 P CB 0.526 31.985 31.700 -0.401 0.000 0.807 241 D N 2.319 122.610 120.400 -0.182 0.000 2.689 241 D HA -0.184 4.456 4.640 -0.001 0.000 0.237 241 D C -0.575 175.553 176.300 -0.285 0.000 1.148 241 D CA 0.740 54.530 54.000 -0.350 0.000 0.656 241 D CB -0.648 39.691 40.800 -0.768 0.000 1.050 241 D HN 0.225 nan 8.370 nan 0.000 0.426 242 R N 0.468 120.881 120.500 -0.144 0.000 2.738 242 R HA 0.251 4.590 4.340 -0.001 0.000 0.280 242 R C 1.119 177.444 176.300 0.042 0.000 1.456 242 R CA -0.407 55.653 56.100 -0.066 0.000 1.612 242 R CB 0.274 30.576 30.300 0.004 0.000 1.286 242 R HN 0.111 nan 8.270 nan 0.000 0.660 243 V N 1.312 121.221 119.914 -0.010 0.000 2.515 243 V HA -0.255 3.865 4.120 -0.001 0.000 0.250 243 V C 2.326 178.384 176.094 -0.061 0.000 1.058 243 V CA 1.948 64.247 62.300 -0.002 0.000 1.064 243 V CB -0.292 31.531 31.823 0.000 0.000 0.675 243 V HN 0.482 nan 8.190 nan 0.000 0.461 244 K N -0.997 119.331 120.400 -0.120 0.000 2.442 244 K HA -0.184 4.136 4.320 -0.001 0.000 0.198 244 K C 1.690 178.035 176.600 -0.425 0.000 1.044 244 K CA 1.714 57.843 56.287 -0.263 0.000 0.948 244 K CB -0.288 32.019 32.500 -0.322 0.000 0.762 244 K HN 0.478 nan 8.250 nan 0.000 0.472 245 Y N -0.576 119.622 120.300 -0.170 0.000 2.333 245 Y HA 0.234 4.784 4.550 -0.001 0.000 0.287 245 Y C 0.299 175.799 175.900 -0.667 0.000 1.149 245 Y CA 0.197 58.102 58.100 -0.324 0.000 1.193 245 Y CB 0.501 38.919 38.460 -0.071 0.000 1.175 245 Y HN -0.116 nan 8.280 nan 0.000 0.518 246 Y N -0.706 119.699 120.300 0.175 0.000 2.558 246 Y HA 0.365 4.915 4.550 -0.000 0.000 0.333 246 Y C -2.620 173.326 175.900 0.077 0.000 1.125 246 Y CA -2.754 55.408 58.100 0.104 0.000 1.039 246 Y CB 1.517 40.039 38.460 0.103 0.000 1.331 246 Y HN -0.215 nan 8.280 nan 0.000 0.456 247 P HA 0.078 nan 4.420 nan 0.000 0.275 247 P C -0.246 177.158 177.300 0.172 0.000 1.228 247 P CA -0.005 63.189 63.100 0.157 0.000 0.786 247 P CB 1.302 33.077 31.700 0.125 0.000 0.927 248 D N 1.002 121.511 120.400 0.181 0.000 2.191 248 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 248 D C 1.946 178.394 176.300 0.248 0.000 1.003 248 D CA 2.162 56.328 54.000 0.278 0.000 0.867 248 D CB -0.632 40.389 40.800 0.368 0.000 0.926 248 D HN 0.465 nan 8.370 nan 0.000 0.450 249 S N -0.027 115.758 115.700 0.142 0.000 2.399 249 S HA -0.154 4.316 4.470 -0.001 0.000 0.231 249 S C 1.936 176.571 174.600 0.059 0.000 1.022 249 S CA 0.592 58.836 58.200 0.072 0.000 0.983 249 S CB -0.457 62.771 63.200 0.047 0.000 0.803 249 S HN 0.231 nan 8.310 nan 0.000 0.480 250 L N 0.956 122.225 121.223 0.077 0.000 2.044 250 L HA 0.210 4.550 4.340 -0.001 0.000 0.205 250 L C 2.235 179.108 176.870 0.005 0.000 1.075 250 L CA 1.366 56.223 54.840 0.028 0.000 0.747 250 L CB -0.932 41.147 42.059 0.032 0.000 0.903 250 L HN 0.363 nan 8.230 nan 0.000 0.435 251 L N 0.128 121.378 121.223 0.045 0.000 2.042 251 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 251 L C 2.516 179.400 176.870 0.023 0.000 1.076 251 L CA 2.135 56.974 54.840 -0.002 0.000 0.749 251 L CB -1.234 40.845 42.059 0.033 0.000 0.893 251 L HN 0.303 nan 8.230 nan 0.000 0.432 252 A N -0.547 122.331 122.820 0.097 0.000 1.865 252 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 252 A C 2.161 179.711 177.584 -0.057 0.000 1.191 252 A CA 2.090 54.092 52.037 -0.058 0.000 0.623 252 A CB -0.781 18.115 19.000 -0.174 0.000 0.826 252 A HN 0.639 nan 8.150 nan 0.000 0.444 253 E N -0.363 119.816 120.200 -0.034 0.000 2.150 253 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 253 E C 1.699 178.296 176.600 -0.004 0.000 0.985 253 E CA 0.925 57.311 56.400 -0.024 0.000 0.814 253 E CB -0.210 29.475 29.700 -0.026 0.000 0.752 253 E HN 0.527 nan 8.360 nan 0.000 0.466 254 N N 0.916 119.603 118.700 -0.021 0.000 2.188 254 N HA -0.079 4.660 4.740 -0.001 0.000 0.184 254 N C 1.831 177.395 175.510 0.090 0.000 1.018 254 N CA 0.767 53.832 53.050 0.025 0.000 0.858 254 N CB -0.059 38.456 38.487 0.046 0.000 0.989 254 N HN 0.186 nan 8.380 nan 0.000 0.426 255 I N 0.911 121.461 120.570 -0.032 0.000 2.252 255 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 255 I C 2.314 178.451 176.117 0.034 0.000 1.102 255 I CA 0.951 62.234 61.300 -0.028 0.000 1.385 255 I CB -0.095 37.849 38.000 -0.093 0.000 1.064 255 I HN 0.049 nan 8.210 nan 0.000 0.414 256 K N 1.124 121.535 120.400 0.018 0.000 2.032 256 K HA -0.294 4.025 4.320 -0.001 0.000 0.209 256 K C 2.177 178.807 176.600 0.050 0.000 1.048 256 K CA 1.944 58.242 56.287 0.018 0.000 0.927 256 K CB -0.966 31.534 32.500 0.001 0.000 0.712 256 K HN 0.336 nan 8.250 nan 0.000 0.441 257 Y N 0.880 121.161 120.300 -0.031 0.000 2.128 257 Y HA -0.186 4.363 4.550 -0.001 0.000 0.284 257 Y C 1.717 177.615 175.900 -0.003 0.000 1.154 257 Y CA 2.181 60.261 58.100 -0.033 0.000 1.149 257 Y CB -0.251 38.164 38.460 -0.076 0.000 0.976 257 Y HN 0.066 nan 8.280 nan 0.000 0.505 258 L N -1.106 120.165 121.223 0.080 0.000 2.083 258 L HA -0.226 4.114 4.340 -0.001 0.000 0.209 258 L C 2.353 179.195 176.870 -0.045 0.000 1.083 258 L CA 1.155 56.008 54.840 0.022 0.000 0.752 258 L CB -0.769 41.395 42.059 0.174 0.000 0.899 258 L HN 0.163 nan 8.230 nan 0.000 0.433 259 V N -0.275 119.630 119.914 -0.015 0.000 2.307 259 V HA -0.275 3.845 4.120 -0.001 0.000 0.245 259 V C 2.058 178.115 176.094 -0.061 0.000 1.045 259 V CA 1.878 64.168 62.300 -0.017 0.000 1.024 259 V CB -0.520 31.305 31.823 0.002 0.000 0.651 259 V HN 0.408 nan 8.190 nan 0.000 0.449 260 D N -0.013 120.327 120.400 -0.100 0.000 2.182 260 D HA -0.123 4.516 4.640 -0.001 0.000 0.201 260 D C 2.024 178.224 176.300 -0.167 0.000 0.986 260 D CA 0.897 54.825 54.000 -0.121 0.000 0.847 260 D CB -0.211 40.514 40.800 -0.125 0.000 0.942 260 D HN 0.294 nan 8.370 nan 0.000 0.467 261 K N -0.360 119.884 120.400 -0.260 0.000 2.525 261 K HA 0.153 4.473 4.320 -0.001 0.000 0.192 261 K C 1.185 177.713 176.600 -0.119 0.000 1.029 261 K CA 0.550 56.694 56.287 -0.239 0.000 1.029 261 K CB 0.295 32.574 32.500 -0.369 0.000 0.814 261 K HN 0.203 nan 8.250 nan 0.000 0.503 262 G N 1.281 110.034 108.800 -0.077 0.000 2.132 262 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.228 262 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.228 262 G C 0.383 175.289 174.900 0.010 0.000 1.000 262 G CA -0.020 45.064 45.100 -0.027 0.000 0.693 262 G HN 0.318 nan 8.290 nan 0.000 0.515 263 L N 0.709 121.940 121.223 0.013 0.000 2.818 263 L HA 0.167 4.506 4.340 -0.001 0.000 0.243 263 L C 2.560 179.512 176.870 0.138 0.000 1.185 263 L CA 0.606 55.491 54.840 0.075 0.000 0.988 263 L CB 0.021 42.093 42.059 0.020 0.000 1.292 263 L HN 0.596 nan 8.230 nan 0.000 0.519 264 Q N 0.225 120.080 119.800 0.090 0.000 2.291 264 Q HA -0.160 4.180 4.340 -0.001 0.000 0.206 264 Q C 1.189 177.228 176.000 0.066 0.000 0.976 264 Q CA 1.002 56.852 55.803 0.078 0.000 0.875 264 Q CB -0.116 28.653 28.738 0.053 0.000 0.927 264 Q HN 0.318 nan 8.270 nan 0.000 0.450 265 K N 0.314 120.752 120.400 0.064 0.000 2.525 265 K HA -0.012 4.308 4.320 -0.001 0.000 0.192 265 K C 0.456 176.896 176.600 -0.266 0.000 1.029 265 K CA 0.461 56.700 56.287 -0.080 0.000 1.029 265 K CB 0.232 32.659 32.500 -0.122 0.000 0.814 265 K HN 0.502 nan 8.250 nan 0.000 0.503 266 H N -0.238 118.826 119.070 -0.009 0.000 2.469 266 H HA 0.315 4.871 4.556 -0.001 0.000 0.286 266 H C -0.178 175.122 175.328 -0.048 0.000 1.106 266 H CA -0.081 55.946 56.048 -0.034 0.000 1.055 266 H CB 0.406 30.146 29.762 -0.037 0.000 1.618 266 H HN -0.020 nan 8.280 nan 0.000 0.559 267 I N 1.671 122.264 120.570 0.037 0.000 2.499 267 I HA 0.159 4.329 4.170 -0.001 0.000 0.288 267 I C 0.152 176.279 176.117 0.017 0.000 1.048 267 I CA -0.619 60.711 61.300 0.051 0.000 1.062 267 I CB 2.271 40.369 38.000 0.163 0.000 1.238 267 I HN 0.015 nan 8.210 nan 0.000 0.426 268 T N 3.780 118.322 114.554 -0.019 0.000 2.910 268 T HA 0.807 5.156 4.350 -0.001 0.000 0.287 268 T C -0.566 174.160 174.700 0.043 0.000 1.050 268 T CA -0.857 61.240 62.100 -0.005 0.000 1.011 268 T CB 2.150 70.991 68.868 -0.046 0.000 1.195 268 T HN 0.357 nan 8.240 nan 0.000 0.540 269 L N 0.820 122.065 121.223 0.036 0.000 2.309 269 L HA 0.850 5.189 4.340 -0.001 0.000 0.261 269 L C -0.386 176.484 176.870 0.000 0.000 1.021 269 L CA -0.910 53.957 54.840 0.046 0.000 0.823 269 L CB 2.332 44.424 42.059 0.054 0.000 1.366 269 L HN 1.184 nan 8.230 nan 0.000 0.423 270 S N -0.066 115.616 115.700 -0.030 0.000 2.611 270 S HA 0.407 4.877 4.470 -0.001 0.000 0.270 270 S C -0.650 173.897 174.600 -0.088 0.000 1.131 270 S CA -0.795 57.373 58.200 -0.054 0.000 0.826 270 S CB 1.383 64.557 63.200 -0.044 0.000 1.095 270 S HN 0.315 nan 8.310 nan 0.000 0.461 271 L N 1.284 122.452 121.223 -0.090 0.000 2.515 271 L HA 0.383 4.723 4.340 -0.001 0.000 0.223 271 L C 0.835 177.668 176.870 -0.061 0.000 1.079 271 L CA 1.525 56.312 54.840 -0.089 0.000 0.857 271 L CB -1.516 40.506 42.059 -0.062 0.000 1.050 271 L HN 1.163 nan 8.230 nan 0.000 0.476 272 D N 1.451 121.834 120.400 -0.028 0.000 2.740 272 D HA -0.225 4.415 4.640 -0.001 0.000 0.231 272 D C 0.545 176.974 176.300 0.215 0.000 1.194 272 D CA 0.770 54.826 54.000 0.093 0.000 0.673 272 D CB -0.512 40.260 40.800 -0.048 0.000 0.995 272 D HN 0.297 nan 8.370 nan 0.000 0.411 273 A N 1.059 123.988 122.820 0.181 0.000 3.037 273 A HA 0.574 4.894 4.320 -0.001 0.000 0.272 273 A C 1.526 179.250 177.584 0.233 0.000 1.723 273 A CA 0.235 52.413 52.037 0.234 0.000 1.413 273 A CB -0.098 18.970 19.000 0.113 0.000 1.112 273 A HN 0.545 nan 8.150 nan 0.000 0.606 274 G N 0.631 109.581 108.800 0.251 0.000 3.502 274 G HA2 0.318 4.277 3.960 -0.001 0.000 0.267 274 G HA3 0.318 4.277 3.960 -0.001 0.000 0.267 274 G C 0.530 175.366 174.900 -0.106 0.000 1.090 274 G CA -0.320 44.775 45.100 -0.008 0.000 0.795 274 G HN 0.552 nan 8.290 nan 0.000 0.535 275 R N -0.739 119.539 120.500 -0.370 0.000 2.807 275 R HA 0.446 4.785 4.340 -0.001 0.000 0.276 275 R C 0.615 176.567 176.300 -0.580 0.000 0.979 275 R CA -0.917 54.737 56.100 -0.744 0.000 0.928 275 R CB 1.900 31.388 30.300 -1.354 0.000 1.191 275 R HN 0.041 nan 8.270 nan 0.000 0.471 276 I N 1.565 121.820 120.570 -0.524 0.000 2.335 276 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 276 I C 1.077 177.065 176.117 -0.215 0.000 1.129 276 I CA 1.484 62.529 61.300 -0.424 0.000 1.402 276 I CB 0.231 38.036 38.000 -0.325 0.000 1.069 276 I HN 0.507 nan 8.210 nan 0.000 0.424 277 L N -0.268 120.805 121.223 -0.250 0.000 2.612 277 L HA -0.045 4.295 4.340 -0.001 0.000 0.230 277 L C 0.803 177.778 176.870 0.175 0.000 1.140 277 L CA -0.113 54.694 54.840 -0.054 0.000 0.896 277 L CB -0.295 41.721 42.059 -0.072 0.000 1.065 277 L HN 0.260 nan 8.230 nan 0.000 0.447 278 Y N -0.118 120.150 120.300 -0.054 0.000 2.468 278 Y HA 0.287 4.836 4.550 -0.000 0.000 0.268 278 Y C 0.693 176.619 175.900 0.044 0.000 1.177 278 Y CA -0.563 57.524 58.100 -0.023 0.000 1.265 278 Y CB -0.134 38.298 38.460 -0.046 0.000 1.103 278 Y HN 0.263 nan 8.280 nan 0.000 0.522 279 Q N -0.556 119.390 119.800 0.243 0.000 2.394 279 Q HA 0.339 4.678 4.340 -0.001 0.000 0.273 279 Q C 0.850 176.990 176.000 0.234 0.000 1.089 279 Q CA -0.688 55.275 55.803 0.267 0.000 0.812 279 Q CB 2.820 31.788 28.738 0.382 0.000 1.353 279 Q HN 0.068 nan 8.270 nan 0.000 0.438 280 R N 1.451 122.079 120.500 0.212 0.000 2.070 280 R HA -0.133 4.207 4.340 -0.001 0.000 0.233 280 R C 1.249 177.628 176.300 0.132 0.000 1.137 280 R CA 1.756 57.947 56.100 0.152 0.000 0.945 280 R CB 0.131 30.531 30.300 0.167 0.000 0.845 280 R HN 0.642 nan 8.270 nan 0.000 0.430 281 N N -0.474 118.310 118.700 0.139 0.000 2.142 281 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 281 N C 1.726 177.273 175.510 0.062 0.000 1.023 281 N CA 1.184 54.277 53.050 0.071 0.000 0.852 281 N CB -0.311 38.194 38.487 0.030 0.000 0.998 281 N HN 0.227 nan 8.380 nan 0.000 0.424 282 Y N 1.650 122.004 120.300 0.090 0.000 2.151 282 Y HA -0.159 4.390 4.550 -0.001 0.000 0.284 282 Y C 2.661 178.582 175.900 0.035 0.000 1.166 282 Y CA 1.453 59.592 58.100 0.065 0.000 1.163 282 Y CB -0.990 37.515 38.460 0.075 0.000 0.974 282 Y HN 0.083 nan 8.280 nan 0.000 0.511 283 G N -0.321 108.598 108.800 0.198 0.000 2.476 283 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 283 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 283 G C 1.606 176.546 174.900 0.066 0.000 1.164 283 G CA 1.140 46.299 45.100 0.097 0.000 0.768 283 G HN 0.258 nan 8.290 nan 0.000 0.560 284 L N 1.641 122.901 121.223 0.061 0.000 2.083 284 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 284 L C 3.321 180.214 176.870 0.038 0.000 1.083 284 L CA 2.255 57.117 54.840 0.036 0.000 0.752 284 L CB -1.351 40.725 42.059 0.029 0.000 0.899 284 L HN 0.501 nan 8.230 nan 0.000 0.433 285 T N -3.819 110.767 114.554 0.054 0.000 2.929 285 T HA -0.162 4.187 4.350 -0.001 0.000 0.271 285 T C 1.560 176.292 174.700 0.054 0.000 1.085 285 T CA 0.873 63.006 62.100 0.054 0.000 1.125 285 T CB -0.147 68.768 68.868 0.077 0.000 0.874 285 T HN 0.066 nan 8.240 nan 0.000 0.494 286 K N 0.967 121.401 120.400 0.057 0.000 2.410 286 K HA 0.351 4.671 4.320 -0.001 0.000 0.200 286 K C 1.417 178.028 176.600 0.019 0.000 1.023 286 K CA 0.405 56.713 56.287 0.036 0.000 1.149 286 K CB -0.015 32.503 32.500 0.030 0.000 0.859 286 K HN 0.588 nan 8.250 nan 0.000 0.514 287 G N 1.952 110.763 108.800 0.018 0.000 2.160 287 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 287 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 287 G C -0.321 174.580 174.900 0.001 0.000 1.022 287 G CA 0.298 45.403 45.100 0.009 0.000 0.741 287 G HN 0.335 nan 8.290 nan 0.000 0.508 288 K N -0.665 119.735 120.400 0.001 0.000 2.469 288 K HA 0.505 4.825 4.320 -0.001 0.000 0.254 288 K C -0.279 176.306 176.600 -0.026 0.000 0.939 288 K CA -0.870 55.408 56.287 -0.014 0.000 0.812 288 K CB 2.013 34.504 32.500 -0.016 0.000 1.301 288 K HN 0.155 nan 8.250 nan 0.000 0.433 289 Q N 2.175 121.942 119.800 -0.055 0.000 2.294 289 Q HA 0.196 4.536 4.340 -0.001 0.000 0.257 289 Q C -0.996 174.904 176.000 -0.167 0.000 0.955 289 Q CA 0.036 55.776 55.803 -0.104 0.000 0.936 289 Q CB 0.726 29.392 28.738 -0.120 0.000 1.188 289 Q HN 0.743 nan 8.270 nan 0.000 0.420 290 T N 0.140 114.581 114.554 -0.189 0.000 2.864 290 T HA 0.580 4.929 4.350 -0.001 0.000 0.299 290 T C -0.697 173.839 174.700 -0.274 0.000 1.166 290 T CA -0.712 61.267 62.100 -0.202 0.000 1.007 290 T CB 0.676 69.531 68.868 -0.021 0.000 1.219 290 T HN 0.286 nan 8.240 nan 0.000 0.506 291 F N 0.098 120.062 119.950 0.023 0.000 2.403 291 F HA 0.816 5.342 4.527 -0.000 0.000 0.326 291 F C 1.170 176.998 175.800 0.047 0.000 1.081 291 F CA 0.151 58.172 58.000 0.034 0.000 1.041 291 F CB 1.671 40.606 39.000 -0.109 0.000 1.234 291 F HN 1.089 nan 8.300 nan 0.000 0.503 292 G N 0.416 109.428 108.800 0.353 0.000 3.187 292 G HA2 0.339 4.298 3.960 -0.001 0.000 0.175 292 G HA3 0.339 4.298 3.960 -0.001 0.000 0.175 292 G C 0.061 175.128 174.900 0.279 0.000 1.112 292 G CA -0.541 44.715 45.100 0.260 0.000 0.821 292 G HN 0.383 nan 8.290 nan 0.000 0.636 293 L N 1.386 122.771 121.223 0.271 0.000 2.083 293 L HA 0.088 4.428 4.340 -0.001 0.000 0.209 293 L C 3.285 180.430 176.870 0.459 0.000 1.083 293 L CA 2.246 57.269 54.840 0.306 0.000 0.752 293 L CB -1.089 41.132 42.059 0.270 0.000 0.899 293 L HN 0.549 nan 8.230 nan 0.000 0.433 294 A N -1.796 121.292 122.820 0.446 0.000 2.019 294 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 294 A C 2.289 180.124 177.584 0.418 0.000 1.164 294 A CA 1.135 53.450 52.037 0.463 0.000 0.644 294 A CB -0.994 18.209 19.000 0.340 0.000 0.805 294 A HN 0.492 nan 8.150 nan 0.000 0.449 295 Y N 0.005 120.436 120.300 0.218 0.000 2.241 295 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 295 Y C 1.980 177.910 175.900 0.050 0.000 1.166 295 Y CA 1.757 59.887 58.100 0.050 0.000 1.203 295 Y CB -0.188 38.253 38.460 -0.031 0.000 0.977 295 Y HN 0.310 nan 8.280 nan 0.000 0.529 296 L N -0.499 120.827 121.223 0.173 0.000 2.013 296 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 296 L C 1.812 178.568 176.870 -0.190 0.000 1.073 296 L CA 2.093 56.897 54.840 -0.059 0.000 0.753 296 L CB -0.981 40.930 42.059 -0.247 0.000 0.890 296 L HN 0.227 nan 8.230 nan 0.000 0.432 297 F N -0.627 119.364 119.950 0.069 0.000 2.219 297 F HA -0.024 4.502 4.527 -0.001 0.000 0.294 297 F C 2.234 178.011 175.800 -0.038 0.000 1.086 297 F CA 0.919 58.932 58.000 0.022 0.000 1.330 297 F CB -0.653 38.366 39.000 0.032 0.000 1.047 297 F HN 0.081 nan 8.300 nan 0.000 0.495 298 D N -0.466 120.008 120.400 0.124 0.000 2.224 298 D HA -0.030 4.609 4.640 -0.001 0.000 0.205 298 D C 2.131 178.336 176.300 -0.158 0.000 0.965 298 D CA 0.893 54.895 54.000 0.003 0.000 0.852 298 D CB 0.107 40.922 40.800 0.025 0.000 0.947 298 D HN 0.186 nan 8.370 nan 0.000 0.494 299 R N -1.566 118.730 120.500 -0.340 0.000 3.059 299 R HA 0.127 4.466 4.340 -0.001 0.000 0.161 299 R C 1.798 177.872 176.300 -0.376 0.000 0.758 299 R CA -0.165 55.631 56.100 -0.507 0.000 1.064 299 R CB -0.742 28.871 30.300 -1.145 0.000 1.538 299 R HN 0.109 nan 8.270 nan 0.000 0.574 300 F N 2.237 121.882 119.950 -0.508 0.000 2.187 300 F HA 0.080 4.607 4.527 -0.000 0.000 0.295 300 F C 2.059 177.751 175.800 -0.180 0.000 1.091 300 F CA 1.211 59.041 58.000 -0.284 0.000 1.308 300 F CB -0.094 38.801 39.000 -0.176 0.000 1.030 300 F HN -0.146 nan 8.300 nan 0.000 0.487 301 L N 0.193 121.315 121.223 -0.169 0.000 2.093 301 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 301 L C -0.590 176.159 176.870 -0.202 0.000 1.085 301 L CA 0.912 55.637 54.840 -0.193 0.000 0.755 301 L CB -2.010 40.000 42.059 -0.083 0.000 0.904 301 L HN 0.070 nan 8.230 nan 0.000 0.435 302 P HA -0.205 nan 4.420 nan 0.000 0.218 302 P C 1.752 178.937 177.300 -0.192 0.000 1.148 302 P CA 1.147 64.163 63.100 -0.140 0.000 0.822 302 P CB 0.069 31.703 31.700 -0.111 0.000 0.784 303 L N -1.288 119.762 121.223 -0.287 0.000 2.056 303 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 303 L C 2.046 178.705 176.870 -0.353 0.000 1.078 303 L CA 1.747 56.398 54.840 -0.315 0.000 0.749 303 L CB -1.468 40.369 42.059 -0.369 0.000 0.901 303 L HN -0.157 nan 8.230 nan 0.000 0.433 304 L N 0.032 120.961 121.223 -0.490 0.000 2.013 304 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 304 L C 2.565 179.319 176.870 -0.194 0.000 1.073 304 L CA 1.899 56.523 54.840 -0.361 0.000 0.753 304 L CB -1.047 40.805 42.059 -0.345 0.000 0.890 304 L HN 0.337 nan 8.230 nan 0.000 0.432 305 K N -1.211 119.094 120.400 -0.158 0.000 2.097 305 K HA -0.228 4.092 4.320 -0.001 0.000 0.206 305 K C 2.040 178.587 176.600 -0.088 0.000 1.049 305 K CA 1.325 57.554 56.287 -0.095 0.000 0.933 305 K CB -0.194 32.264 32.500 -0.070 0.000 0.717 305 K HN 0.421 nan 8.250 nan 0.000 0.442 306 Q N 1.142 120.878 119.800 -0.107 0.000 2.096 306 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 306 Q C 1.939 177.895 176.000 -0.074 0.000 0.982 306 Q CA 1.869 57.621 55.803 -0.085 0.000 0.850 306 Q CB 0.051 28.734 28.738 -0.092 0.000 0.901 306 Q HN 0.311 nan 8.270 nan 0.000 0.422 307 V N -3.793 116.065 119.914 -0.092 0.000 3.573 307 V HA 0.327 4.446 4.120 -0.001 0.000 0.270 307 V C 1.006 177.068 176.094 -0.054 0.000 1.221 307 V CA 1.003 63.261 62.300 -0.070 0.000 1.163 307 V CB 0.081 31.856 31.823 -0.080 0.000 0.847 307 V HN 0.466 nan 8.190 nan 0.000 0.468 308 G N -0.497 108.269 108.800 -0.057 0.000 2.148 308 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.157 308 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.157 308 G C -0.121 174.756 174.900 -0.038 0.000 1.012 308 G CA -0.183 44.892 45.100 -0.040 0.000 0.677 308 G HN 0.685 nan 8.290 nan 0.000 0.506 309 V N 2.350 122.233 119.914 -0.051 0.000 2.530 309 V HA 0.572 4.692 4.120 -0.001 0.000 0.282 309 V C 1.336 177.414 176.094 -0.027 0.000 1.048 309 V CA 0.205 62.482 62.300 -0.038 0.000 0.997 309 V CB 1.352 33.144 31.823 -0.052 0.000 0.987 309 V HN 0.941 nan 8.190 nan 0.000 0.477 310 S N 4.656 120.350 115.700 -0.010 0.000 2.593 310 S HA 0.249 4.719 4.470 -0.001 0.000 0.269 310 S C 0.900 175.509 174.600 0.015 0.000 1.334 310 S CA -0.435 57.764 58.200 -0.001 0.000 1.015 310 S CB 0.758 63.960 63.200 0.003 0.000 0.912 310 S HN 0.669 nan 8.310 nan 0.000 0.541 311 K N 0.900 121.311 120.400 0.018 0.000 2.147 311 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 311 K C 1.996 178.645 176.600 0.082 0.000 1.049 311 K CA 1.772 58.084 56.287 0.043 0.000 0.936 311 K CB -0.245 32.271 32.500 0.027 0.000 0.722 311 K HN 0.684 nan 8.250 nan 0.000 0.446 312 E N 0.869 121.102 120.200 0.055 0.000 2.051 312 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 312 E C 1.968 178.645 176.600 0.128 0.000 0.991 312 E CA 1.443 57.891 56.400 0.081 0.000 0.799 312 E CB -0.244 29.476 29.700 0.032 0.000 0.748 312 E HN 0.317 nan 8.360 nan 0.000 0.449 313 A N 0.846 123.714 122.820 0.079 0.000 1.902 313 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 313 A C 2.268 179.900 177.584 0.082 0.000 1.181 313 A CA 1.271 53.351 52.037 0.071 0.000 0.623 313 A CB -0.732 18.293 19.000 0.041 0.000 0.818 313 A HN 0.195 nan 8.150 nan 0.000 0.443 314 I N -1.991 118.628 120.570 0.081 0.000 2.208 314 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 314 I C 2.354 178.534 176.117 0.104 0.000 1.097 314 I CA 1.645 62.990 61.300 0.076 0.000 1.363 314 I CB -0.380 37.657 38.000 0.061 0.000 1.051 314 I HN 0.428 nan 8.210 nan 0.000 0.413 315 F N 2.106 122.069 119.950 0.021 0.000 2.095 315 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 315 F C 2.198 178.013 175.800 0.025 0.000 1.104 315 F CA 1.895 59.910 58.000 0.026 0.000 1.232 315 F CB -0.293 38.719 39.000 0.020 0.000 0.987 315 F HN 0.097 nan 8.300 nan 0.000 0.475 316 D N 0.482 120.963 120.400 0.135 0.000 2.104 316 D HA -0.206 4.434 4.640 -0.001 0.000 0.194 316 D C 2.475 178.751 176.300 -0.040 0.000 0.994 316 D CA 1.826 55.848 54.000 0.038 0.000 0.830 316 D CB -0.513 40.326 40.800 0.066 0.000 0.959 316 D HN 0.341 nan 8.370 nan 0.000 0.452 317 I N 0.345 120.911 120.570 -0.007 0.000 2.208 317 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 317 I C 2.265 178.359 176.117 -0.039 0.000 1.097 317 I CA 0.905 62.203 61.300 -0.004 0.000 1.363 317 I CB -0.058 37.965 38.000 0.038 0.000 1.051 317 I HN -0.013 nan 8.210 nan 0.000 0.413 318 L N -1.110 120.064 121.223 -0.081 0.000 2.249 318 L HA -0.009 4.330 4.340 -0.001 0.000 0.207 318 L C 1.924 178.698 176.870 -0.160 0.000 1.090 318 L CA 0.379 55.168 54.840 -0.084 0.000 0.802 318 L CB -0.012 42.014 42.059 -0.056 0.000 0.947 318 L HN 0.049 nan 8.230 nan 0.000 0.453 319 V N -1.764 117.948 119.914 -0.338 0.000 3.054 319 V HA 0.087 4.207 4.120 -0.001 0.000 0.227 319 V C 1.740 177.670 176.094 -0.273 0.000 1.252 319 V CA 0.338 62.383 62.300 -0.424 0.000 1.279 319 V CB -0.264 30.959 31.823 -1.000 0.000 1.118 319 V HN 0.193 nan 8.190 nan 0.000 0.504 320 N N 1.459 119.999 118.700 -0.266 0.000 2.142 320 N HA -0.105 4.635 4.740 -0.001 0.000 0.186 320 N C 1.549 177.020 175.510 -0.065 0.000 1.023 320 N CA 1.850 54.852 53.050 -0.079 0.000 0.852 320 N CB -0.486 38.022 38.487 0.035 0.000 0.998 320 N HN 0.594 nan 8.380 nan 0.000 0.424 321 N N 0.550 119.202 118.700 -0.079 0.000 2.106 321 N HA -0.068 4.671 4.740 -0.001 0.000 0.188 321 N C -1.175 174.290 175.510 -0.074 0.000 1.029 321 N CA 0.830 53.830 53.050 -0.083 0.000 0.848 321 N CB -0.586 37.852 38.487 -0.082 0.000 1.007 321 N HN 0.260 nan 8.380 nan 0.000 0.423 322 P HA -0.136 nan 4.420 nan 0.000 0.219 322 P C 1.056 178.337 177.300 -0.031 0.000 1.150 322 P CA 1.137 64.211 63.100 -0.042 0.000 0.814 322 P CB 0.080 31.765 31.700 -0.025 0.000 0.787 323 K N 0.234 120.614 120.400 -0.034 0.000 2.097 323 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 323 K C 2.336 178.923 176.600 -0.020 0.000 1.049 323 K CA 1.226 57.504 56.287 -0.015 0.000 0.933 323 K CB -0.172 32.322 32.500 -0.010 0.000 0.717 323 K HN -0.134 nan 8.250 nan 0.000 0.442 324 R N 0.410 120.888 120.500 -0.037 0.000 2.055 324 R HA -0.093 4.247 4.340 -0.001 0.000 0.228 324 R C 2.169 178.434 176.300 -0.057 0.000 1.143 324 R CA 1.787 57.858 56.100 -0.048 0.000 0.945 324 R CB -0.251 30.008 30.300 -0.068 0.000 0.841 324 R HN 0.236 nan 8.270 nan 0.000 0.429 325 V N -1.106 118.769 119.914 -0.065 0.000 2.871 325 V HA 0.018 4.138 4.120 -0.001 0.000 0.256 325 V C 1.778 177.833 176.094 -0.065 0.000 1.082 325 V CA 1.197 63.453 62.300 -0.072 0.000 1.105 325 V CB -0.280 31.495 31.823 -0.080 0.000 0.713 325 V HN 0.242 nan 8.190 nan 0.000 0.473 326 L N 0.839 122.038 121.223 -0.040 0.000 2.585 326 L HA 0.517 4.857 4.340 -0.001 0.000 0.226 326 L C 1.538 178.415 176.870 0.012 0.000 1.113 326 L CA 0.325 55.157 54.840 -0.013 0.000 0.876 326 L CB -0.289 41.781 42.059 0.018 0.000 1.072 326 L HN 0.349 nan 8.230 nan 0.000 0.468 327 A N 0.154 122.959 122.820 -0.025 0.000 2.440 327 A HA 0.281 4.601 4.320 -0.001 0.000 0.251 327 A C -0.364 177.176 177.584 -0.073 0.000 1.089 327 A CA -0.291 51.716 52.037 -0.051 0.000 0.779 327 A CB -0.115 18.849 19.000 -0.060 0.000 1.022 327 A HN 0.037 nan 8.150 nan 0.000 0.492 328 F N 1.552 121.180 119.950 -0.537 0.000 2.518 328 F HA 0.128 4.655 4.527 -0.001 0.000 0.359 328 F C 0.936 176.552 175.800 -0.306 0.000 1.118 328 F CA 0.407 58.112 58.000 -0.491 0.000 1.287 328 F CB 0.428 38.914 39.000 -0.856 0.000 1.132 328 F HN 0.568 nan 8.300 nan 0.000 0.587 329 D N 1.670 122.011 120.400 -0.097 0.000 2.383 329 D HA 0.115 4.754 4.640 -0.001 0.000 0.248 329 D C -0.005 176.317 176.300 0.036 0.000 1.170 329 D CA -0.285 53.692 54.000 -0.038 0.000 0.977 329 D CB 0.528 41.298 40.800 -0.051 0.000 1.120 329 D HN 0.293 nan 8.370 nan 0.000 0.481 330 E N 0.628 120.857 120.200 0.049 0.000 2.398 330 E HA 0.031 4.381 4.350 -0.001 0.000 0.263 330 E C -0.019 176.626 176.600 0.076 0.000 1.046 330 E CA 0.134 56.584 56.400 0.082 0.000 0.908 330 E CB 0.400 30.139 29.700 0.066 0.000 0.963 330 E HN 0.183 nan 8.360 nan 0.000 0.431 331 K N 2.604 123.065 120.400 0.101 0.000 2.436 331 K HA 0.146 4.466 4.320 -0.001 0.000 0.275 331 K C 0.455 177.097 176.600 0.069 0.000 0.999 331 K CA 0.355 56.696 56.287 0.090 0.000 0.980 331 K CB 0.652 33.215 32.500 0.104 0.000 0.919 331 K HN 0.252 nan 8.250 nan 0.000 0.484 332 R N 1.292 121.832 120.500 0.067 0.000 2.867 332 R HA 0.290 4.629 4.340 -0.001 0.000 0.268 332 R C -0.525 175.824 176.300 0.082 0.000 1.014 332 R CA -1.082 55.058 56.100 0.065 0.000 0.946 332 R CB 1.351 31.688 30.300 0.062 0.000 1.208 332 R HN 0.579 nan 8.270 nan 0.000 0.477 333 N N 1.140 119.885 118.700 0.075 0.000 2.530 333 N HA 0.101 4.840 4.740 -0.001 0.000 0.277 333 N C -0.886 174.702 175.510 0.130 0.000 1.168 333 N CA -0.018 53.088 53.050 0.094 0.000 0.979 333 N CB 0.701 39.222 38.487 0.057 0.000 1.141 333 N HN 0.303 nan 8.380 nan 0.000 0.459 334 F N 1.565 121.526 119.950 0.019 0.000 2.445 334 F HA 0.130 4.656 4.527 -0.000 0.000 0.359 334 F C 0.107 175.923 175.800 0.025 0.000 1.101 334 F CA -0.790 57.223 58.000 0.022 0.000 1.177 334 F CB 0.426 39.434 39.000 0.014 0.000 1.110 334 F HN 0.273 nan 8.300 nan 0.000 0.522 335 D N 9.003 128.998 120.400 -0.674 0.000 2.460 335 D HA 0.344 4.984 4.640 -0.001 0.000 0.232 335 D C -1.954 173.888 176.300 -0.763 0.000 1.079 335 D CA -2.542 51.126 54.000 -0.553 0.000 0.864 335 D CB 1.693 42.343 40.800 -0.249 0.000 1.048 335 D HN 0.237 nan 8.370 nan 0.000 0.523 336 P HA -0.130 nan 4.420 nan 0.000 0.217 336 P C 1.472 178.652 177.300 -0.201 0.000 1.148 336 P CA 0.924 63.786 63.100 -0.396 0.000 0.834 336 P CB 0.262 31.879 31.700 -0.138 0.000 0.783 337 L N -1.451 119.669 121.223 -0.172 0.000 2.551 337 L HA -0.046 4.293 4.340 -0.001 0.000 0.228 337 L C 1.666 178.479 176.870 -0.094 0.000 1.153 337 L CA 0.863 55.642 54.840 -0.101 0.000 0.851 337 L CB -0.496 41.516 42.059 -0.078 0.000 0.959 337 L HN -0.056 nan 8.230 nan 0.000 0.451 338 K N -0.046 120.277 120.400 -0.129 0.000 2.374 338 K HA 0.195 4.514 4.320 -0.001 0.000 0.196 338 K C 0.337 176.903 176.600 -0.057 0.000 1.023 338 K CA 0.048 56.284 56.287 -0.085 0.000 1.103 338 K CB 0.191 32.642 32.500 -0.083 0.000 0.848 338 K HN 0.035 nan 8.250 nan 0.000 0.528 339 V N 3.369 123.250 119.914 -0.054 0.000 2.572 339 V HA -0.020 4.099 4.120 -0.001 0.000 0.291 339 V C 0.897 176.952 176.094 -0.066 0.000 1.039 339 V CA -0.346 61.939 62.300 -0.025 0.000 1.055 339 V CB 0.810 32.661 31.823 0.047 0.000 0.969 339 V HN 0.309 nan 8.190 nan 0.000 0.482 340 S N 4.980 120.620 115.700 -0.099 0.000 2.579 340 S HA 0.208 4.678 4.470 -0.001 0.000 0.275 340 S C 0.951 175.500 174.600 -0.085 0.000 1.345 340 S CA -0.492 57.658 58.200 -0.083 0.000 1.031 340 S CB 0.717 63.868 63.200 -0.081 0.000 0.892 340 S HN 0.677 nan 8.310 nan 0.000 0.529 341 K N 1.176 121.541 120.400 -0.058 0.000 2.063 341 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 341 K C 2.184 178.750 176.600 -0.057 0.000 1.048 341 K CA 1.915 58.172 56.287 -0.050 0.000 0.928 341 K CB -0.327 32.152 32.500 -0.035 0.000 0.713 341 K HN 0.906 nan 8.250 nan 0.000 0.442 342 E N 0.931 121.099 120.200 -0.054 0.000 2.058 342 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 342 E C 1.899 178.452 176.600 -0.077 0.000 0.997 342 E CA 1.440 57.814 56.400 -0.042 0.000 0.801 342 E CB 0.083 29.773 29.700 -0.016 0.000 0.746 342 E HN 0.024 nan 8.360 nan 0.000 0.450 343 V N 1.064 120.892 119.914 -0.144 0.000 2.358 343 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 343 V C 2.449 178.419 176.094 -0.206 0.000 1.047 343 V CA 1.488 63.623 62.300 -0.276 0.000 1.035 343 V CB -0.410 31.077 31.823 -0.560 0.000 0.658 343 V HN 0.356 nan 8.190 nan 0.000 0.452 344 L N -0.238 120.902 121.223 -0.138 0.000 2.083 344 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 344 L C 2.609 179.445 176.870 -0.056 0.000 1.083 344 L CA 1.719 56.516 54.840 -0.071 0.000 0.752 344 L CB -0.459 41.572 42.059 -0.046 0.000 0.899 344 L HN 0.363 nan 8.230 nan 0.000 0.433 345 E N 0.383 120.549 120.200 -0.058 0.000 2.107 345 E HA -0.217 4.132 4.350 -0.001 0.000 0.191 345 E C 1.974 178.545 176.600 -0.049 0.000 0.982 345 E CA 0.790 57.164 56.400 -0.043 0.000 0.809 345 E CB -0.117 29.562 29.700 -0.034 0.000 0.756 345 E HN 0.207 nan 8.360 nan 0.000 0.459 346 L N 0.930 122.109 121.223 -0.073 0.000 2.083 346 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 346 L C 1.799 178.621 176.870 -0.079 0.000 1.083 346 L CA 1.856 56.644 54.840 -0.086 0.000 0.752 346 L CB -0.299 41.670 42.059 -0.150 0.000 0.899 346 L HN 0.005 nan 8.230 nan 0.000 0.433 347 K N -0.582 119.773 120.400 -0.075 0.000 2.097 347 K HA -0.226 4.093 4.320 -0.001 0.000 0.206 347 K C 2.180 178.762 176.600 -0.031 0.000 1.049 347 K CA 1.569 57.832 56.287 -0.040 0.000 0.933 347 K CB -0.181 32.317 32.500 -0.003 0.000 0.717 347 K HN 0.308 nan 8.250 nan 0.000 0.442 348 K N 1.628 122.011 120.400 -0.028 0.000 2.026 348 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 348 K C 1.756 178.342 176.600 -0.023 0.000 1.048 348 K CA 1.527 57.801 56.287 -0.021 0.000 0.929 348 K CB 0.065 32.554 32.500 -0.019 0.000 0.713 348 K HN 0.130 nan 8.250 nan 0.000 0.439 349 E N 0.386 120.570 120.200 -0.027 0.000 2.160 349 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 349 E C 1.510 178.094 176.600 -0.026 0.000 0.991 349 E CA 1.044 57.430 56.400 -0.024 0.000 0.810 349 E CB -0.008 29.677 29.700 -0.025 0.000 0.742 349 E HN 0.375 nan 8.360 nan 0.000 0.466 350 L N 0.700 121.903 121.223 -0.033 0.000 2.685 350 L HA 0.124 4.464 4.340 -0.001 0.000 0.233 350 L C -0.440 176.409 176.870 -0.035 0.000 1.173 350 L CA -0.303 54.516 54.840 -0.036 0.000 0.961 350 L CB -0.458 41.573 42.059 -0.047 0.000 1.217 350 L HN 0.034 nan 8.230 nan 0.000 0.478 351 N N 0.394 119.077 118.700 -0.028 0.000 2.699 351 N HA -0.224 4.515 4.740 -0.001 0.000 0.256 351 N C 0.551 176.042 175.510 -0.031 0.000 0.993 351 N CA 0.501 53.536 53.050 -0.025 0.000 0.759 351 N CB -1.171 37.304 38.487 -0.021 0.000 0.906 351 N HN 0.359 nan 8.380 nan 0.000 0.541 352 L N -1.221 119.984 121.223 -0.031 0.000 2.590 352 L HA 0.142 4.482 4.340 -0.001 0.000 0.227 352 L C 1.058 177.912 176.870 -0.026 0.000 1.099 352 L CA -0.154 54.663 54.840 -0.037 0.000 0.872 352 L CB -0.040 41.995 42.059 -0.039 0.000 1.088 352 L HN 0.329 nan 8.230 nan 0.000 0.479 353 N N 0.000 118.692 118.700 -0.013 0.000 1.763 353 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 353 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 353 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667