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_B 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 0.000 175.575 175.510 0.109 0.000 1.280 3 N CA 0.000 53.095 53.050 0.075 0.000 0.885 3 N CB 0.000 38.531 38.487 0.073 0.000 1.341 4 K N 0.764 121.211 120.400 0.078 0.000 2.174 4 K HA 0.428 4.748 4.320 -0.000 0.000 0.275 4 K C 0.176 176.839 176.600 0.106 0.000 1.015 4 K CA -0.294 56.020 56.287 0.046 0.000 0.933 4 K CB 0.703 33.196 32.500 -0.011 0.000 1.025 4 K HN 0.183 nan 8.250 nan 0.000 0.463 5 F N -0.864 119.106 119.950 0.034 0.000 2.575 5 F HA 0.783 5.309 4.527 -0.001 0.000 0.330 5 F C -0.546 175.275 175.800 0.035 0.000 1.056 5 F CA -1.387 56.611 58.000 -0.003 0.000 0.964 5 F CB 1.216 40.169 39.000 -0.079 0.000 1.258 5 F HN 0.427 nan 8.300 nan 0.000 0.484 6 A N 2.041 124.977 122.820 0.194 0.000 2.355 6 A HA 0.724 5.044 4.320 -0.000 0.000 0.324 6 A C -0.853 176.854 177.584 0.205 0.000 1.117 6 A CA -1.121 51.022 52.037 0.177 0.000 0.785 6 A CB 1.226 20.308 19.000 0.137 0.000 1.254 6 A HN 0.936 nan 8.150 nan 0.000 0.453 7 R N 1.528 122.120 120.500 0.155 0.000 2.233 7 R HA 0.419 4.758 4.340 -0.000 0.000 0.334 7 R C 0.155 176.508 176.300 0.088 0.000 1.037 7 R CA 0.278 56.407 56.100 0.049 0.000 0.920 7 R CB 0.307 30.558 30.300 -0.082 0.000 1.137 7 R HN 0.889 nan 8.270 nan 0.000 0.492 8 T N -0.218 114.370 114.554 0.057 0.000 2.912 8 T HA 0.141 4.490 4.350 -0.000 0.000 0.280 8 T C 1.469 176.188 174.700 0.032 0.000 0.989 8 T CA -0.412 61.723 62.100 0.059 0.000 0.995 8 T CB 1.463 70.367 68.868 0.061 0.000 1.077 8 T HN 0.347 nan 8.240 nan 0.000 0.531 9 V N -0.503 119.433 119.914 0.037 0.000 3.078 9 V HA 0.115 4.234 4.120 -0.000 0.000 0.265 9 V C 1.491 177.585 176.094 -0.000 0.000 1.122 9 V CA 0.906 63.218 62.300 0.018 0.000 1.141 9 V CB -1.097 30.742 31.823 0.027 0.000 0.735 9 V HN 0.623 nan 8.190 nan 0.000 0.498 10 L N 1.292 122.515 121.223 0.000 0.000 2.667 10 L HA 0.757 5.097 4.340 -0.000 0.000 0.232 10 L C 0.972 177.826 176.870 -0.027 0.000 1.138 10 L CA 0.684 55.515 54.840 -0.015 0.000 0.921 10 L CB -0.292 41.758 42.059 -0.014 0.000 1.180 10 L HN 0.758 nan 8.230 nan 0.000 0.487 11 G N -1.301 107.481 108.800 -0.031 0.000 2.354 11 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.582 11 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.582 11 G C -1.530 173.330 174.900 -0.067 0.000 1.316 11 G CA -1.034 44.029 45.100 -0.063 0.000 0.995 11 G HN -0.095 nan 8.290 nan 0.000 0.573 12 D N 0.382 120.703 120.400 -0.132 0.000 2.304 12 D HA 0.581 5.220 4.640 -0.000 0.000 0.250 12 D C 0.875 177.148 176.300 -0.045 0.000 1.107 12 D CA 0.434 54.353 54.000 -0.136 0.000 0.885 12 D CB 1.320 41.843 40.800 -0.461 0.000 1.192 12 D HN 0.810 nan 8.370 nan 0.000 0.436 13 I N -1.949 118.652 120.570 0.052 0.000 2.689 13 I HA 0.572 4.741 4.170 -0.000 0.000 0.299 13 I C -2.833 173.350 176.117 0.110 0.000 1.059 13 I CA -2.832 58.504 61.300 0.060 0.000 1.055 13 I CB 2.439 40.474 38.000 0.059 0.000 1.243 13 I HN -0.051 nan 8.210 nan 0.000 0.425 14 P HA -0.019 nan 4.420 nan 0.000 0.266 14 P C 1.179 178.532 177.300 0.088 0.000 1.195 14 P CA -0.314 62.844 63.100 0.096 0.000 0.768 14 P CB 0.763 32.502 31.700 0.065 0.000 0.838 15 V N 0.775 120.738 119.914 0.082 0.000 2.594 15 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 15 V C 1.500 177.626 176.094 0.053 0.000 1.069 15 V CA 1.681 64.017 62.300 0.061 0.000 1.082 15 V CB -1.491 30.355 31.823 0.038 0.000 0.680 15 V HN 0.309 nan 8.190 nan 0.000 0.469 16 E N 1.194 121.426 120.200 0.054 0.000 2.331 16 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 16 E C 2.044 178.678 176.600 0.057 0.000 1.008 16 E CA 1.441 57.874 56.400 0.055 0.000 0.843 16 E CB -0.407 29.325 29.700 0.054 0.000 0.761 16 E HN 0.816 nan 8.360 nan 0.000 0.507 17 K N 0.372 120.807 120.400 0.058 0.000 2.374 17 K HA 0.092 4.412 4.320 -0.000 0.000 0.196 17 K C 1.341 177.983 176.600 0.070 0.000 1.023 17 K CA 0.004 56.327 56.287 0.060 0.000 1.103 17 K CB 0.161 32.693 32.500 0.054 0.000 0.848 17 K HN 0.095 nan 8.250 nan 0.000 0.528 18 L N 0.829 122.093 121.223 0.069 0.000 2.046 18 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 18 L C 1.460 178.381 176.870 0.084 0.000 1.077 18 L CA 1.270 56.157 54.840 0.079 0.000 0.747 18 L CB -0.991 41.104 42.059 0.061 0.000 0.896 18 L HN 0.549 nan 8.230 nan 0.000 0.432 19 G N 0.044 108.877 108.800 0.055 0.000 2.575 19 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 19 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 19 G C -0.101 174.819 174.900 0.034 0.000 1.264 19 G CA -0.202 44.927 45.100 0.048 0.000 0.935 19 G HN 0.168 nan 8.290 nan 0.000 0.568 20 I N 1.559 122.160 120.570 0.052 0.000 2.598 20 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 20 I C 0.504 176.739 176.117 0.197 0.000 1.140 20 I CA 0.632 61.978 61.300 0.077 0.000 1.420 20 I CB 0.490 38.553 38.000 0.104 0.000 1.387 20 I HN 0.426 nan 8.210 nan 0.000 0.553 21 T N 4.561 119.221 114.554 0.177 0.000 2.840 21 T HA 0.140 4.490 4.350 -0.000 0.000 0.287 21 T C -0.491 174.323 174.700 0.190 0.000 0.991 21 T CA -0.561 61.664 62.100 0.208 0.000 0.964 21 T CB 1.321 70.249 68.868 0.100 0.000 0.954 21 T HN 0.455 nan 8.240 nan 0.000 0.438 22 D N 1.892 122.417 120.400 0.208 0.000 2.365 22 D HA 0.142 4.782 4.640 -0.000 0.000 0.237 22 D C 0.629 176.915 176.300 -0.024 0.000 1.190 22 D CA -0.770 53.261 54.000 0.052 0.000 0.867 22 D CB 0.473 41.182 40.800 -0.151 0.000 1.050 22 D HN 0.505 nan 8.370 nan 0.000 0.491 23 C N 3.611 122.906 119.300 -0.008 0.000 2.576 23 C HA 0.088 4.547 4.460 -0.000 0.000 0.267 23 C C 0.659 175.641 174.990 -0.013 0.000 1.364 23 C CA -0.067 58.938 59.018 -0.021 0.000 1.723 23 C CB -1.537 26.187 27.740 -0.026 0.000 1.778 23 C HN 0.577 nan 8.230 nan 0.000 0.572 24 H N 0.479 119.458 119.070 -0.152 0.000 3.289 24 H HA 0.331 4.886 4.556 -0.001 0.000 0.330 24 H C -1.703 173.473 175.328 -0.253 0.000 1.187 24 H CA 0.087 56.023 56.048 -0.187 0.000 1.601 24 H CB 0.339 30.026 29.762 -0.125 0.000 1.997 24 H HN 0.176 nan 8.280 nan 0.000 0.489 25 D N 1.465 121.716 120.400 -0.249 0.000 2.825 25 D HA 0.384 5.024 4.640 -0.000 0.000 0.327 25 D C -0.847 174.979 176.300 -0.792 0.000 1.277 25 D CA -0.140 53.638 54.000 -0.370 0.000 0.950 25 D CB 1.845 42.409 40.800 -0.393 0.000 1.438 25 D HN 0.588 nan 8.370 nan 0.000 0.526 26 H N -0.477 118.404 119.070 -0.315 0.000 3.046 26 H HA 0.327 4.883 4.556 -0.000 0.000 0.361 26 H C -0.456 174.606 175.328 -0.443 0.000 1.235 26 H CA -0.287 55.628 56.048 -0.221 0.000 1.146 26 H CB 1.554 31.289 29.762 -0.045 0.000 1.859 26 H HN 0.290 nan 8.280 nan 0.000 0.548 27 F N -0.354 119.723 119.950 0.212 0.000 2.334 27 F HA 0.272 4.798 4.527 -0.001 0.000 0.269 27 F C 0.515 176.469 175.800 0.257 0.000 0.879 27 F CA 0.220 58.368 58.000 0.248 0.000 1.102 27 F CB 0.807 39.924 39.000 0.194 0.000 1.032 27 F HN 0.240 nan 8.300 nan 0.000 0.782 28 I N 1.989 122.786 120.570 0.378 0.000 2.354 28 I HA 0.297 4.466 4.170 -0.000 0.000 0.292 28 I C -0.691 175.522 176.117 0.160 0.000 0.989 28 I CA -0.435 61.015 61.300 0.251 0.000 1.188 28 I CB 1.189 39.311 38.000 0.205 0.000 1.342 28 I HN 0.069 nan 8.210 nan 0.000 0.457 29 K N 5.103 125.560 120.400 0.095 0.000 2.575 29 K HA 0.259 4.578 4.320 -0.000 0.000 0.236 29 K C -0.275 176.339 176.600 0.024 0.000 0.976 29 K CA -0.277 56.033 56.287 0.039 0.000 0.985 29 K CB 1.489 33.984 32.500 -0.007 0.000 1.198 29 K HN 0.482 nan 8.250 nan 0.000 0.464 30 N N 2.785 121.501 118.700 0.026 0.000 2.645 30 N HA 0.153 4.893 4.740 -0.000 0.000 0.233 30 N C 0.193 175.698 175.510 -0.009 0.000 1.058 30 N CA 0.158 53.219 53.050 0.019 0.000 0.942 30 N CB 0.478 38.984 38.487 0.032 0.000 1.210 30 N HN 0.803 nan 8.380 nan 0.000 0.512 31 G N 2.084 110.871 108.800 -0.021 0.000 2.601 31 G HA2 0.081 4.040 3.960 -0.000 0.000 0.252 31 G HA3 0.081 4.040 3.960 -0.000 0.000 0.252 31 G C 0.208 175.054 174.900 -0.090 0.000 1.294 31 G CA -0.502 44.571 45.100 -0.044 0.000 0.912 31 G HN 1.239 nan 8.290 nan 0.000 0.574 32 G N -2.737 106.000 108.800 -0.106 0.000 2.661 32 G HA2 0.290 4.250 3.960 -0.000 0.000 0.685 32 G HA3 0.290 4.250 3.960 -0.000 0.000 0.685 32 G C -1.200 173.555 174.900 -0.242 0.000 1.298 32 G CA 0.483 45.480 45.100 -0.172 0.000 0.855 32 G HN 1.147 nan 8.290 nan 0.000 0.560 33 P HA 0.022 nan 4.420 nan 0.000 0.218 33 P C 1.517 178.525 177.300 -0.487 0.000 1.149 33 P CA 1.606 64.496 63.100 -0.350 0.000 0.817 33 P CB 0.114 31.595 31.700 -0.364 0.000 0.785 34 E N -0.470 119.241 120.200 -0.815 0.000 2.077 34 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 34 E C 1.923 178.273 176.600 -0.416 0.000 0.989 34 E CA 1.039 56.922 56.400 -0.861 0.000 0.800 34 E CB -0.423 28.632 29.700 -1.074 0.000 0.746 34 E HN 0.004 nan 8.360 nan 0.000 0.452 35 V N 1.716 121.500 119.914 -0.216 0.000 2.490 35 V HA -0.213 3.906 4.120 -0.000 0.000 0.250 35 V C 2.126 178.223 176.094 0.006 0.000 1.061 35 V CA 1.464 63.761 62.300 -0.005 0.000 1.064 35 V CB -0.382 31.426 31.823 -0.025 0.000 0.670 35 V HN 0.194 nan 8.190 nan 0.000 0.461 36 E N 0.169 120.333 120.200 -0.061 0.000 2.160 36 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 36 E C 2.205 178.813 176.600 0.013 0.000 0.991 36 E CA 1.269 57.651 56.400 -0.028 0.000 0.810 36 E CB -0.181 29.494 29.700 -0.042 0.000 0.742 36 E HN 0.715 nan 8.360 nan 0.000 0.466 37 E N -0.797 119.421 120.200 0.031 0.000 2.072 37 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 37 E C 0.763 177.506 176.600 0.239 0.000 0.985 37 E CA 0.749 57.221 56.400 0.120 0.000 0.801 37 E CB 0.158 29.921 29.700 0.105 0.000 0.750 37 E HN 0.133 nan 8.360 nan 0.000 0.452 38 H N -1.076 118.138 119.070 0.240 0.000 3.129 38 H HA 0.046 4.602 4.556 -0.000 0.000 0.342 38 H C 0.218 175.610 175.328 0.107 0.000 1.092 38 H CA -0.573 55.576 56.048 0.168 0.000 1.310 38 H CB 1.409 31.252 29.762 0.135 0.000 1.932 38 H HN -0.007 nan 8.280 nan 0.000 0.507 39 I N 3.083 123.717 120.570 0.107 0.000 2.399 39 I HA -0.217 3.952 4.170 -0.000 0.000 0.254 39 I C 1.324 177.496 176.117 0.092 0.000 1.146 39 I CA 1.603 62.953 61.300 0.084 0.000 1.412 39 I CB -0.184 37.815 38.000 -0.001 0.000 1.076 39 I HN 0.534 nan 8.210 nan 0.000 0.432 40 D N -0.221 120.274 120.400 0.158 0.000 2.263 40 D HA -0.171 4.468 4.640 -0.000 0.000 0.208 40 D C 1.849 177.901 176.300 -0.414 0.000 0.971 40 D CA 1.184 55.036 54.000 -0.246 0.000 0.867 40 D CB -0.256 40.188 40.800 -0.593 0.000 0.929 40 D HN 0.396 nan 8.370 nan 0.000 0.492 41 F N 0.014 119.879 119.950 -0.142 0.000 2.748 41 F HA 0.092 4.619 4.527 -0.001 0.000 0.299 41 F C 1.183 176.878 175.800 -0.175 0.000 1.154 41 F CA -0.171 57.715 58.000 -0.190 0.000 1.446 41 F CB -0.235 38.668 39.000 -0.163 0.000 1.112 41 F HN -0.055 nan 8.300 nan 0.000 0.584 45 N N 0.801 119.693 118.700 0.319 0.000 2.609 45 N HA 0.257 4.997 4.740 -0.000 0.000 0.234 45 N C 0.846 176.346 175.510 -0.017 0.000 1.001 45 N CA -0.030 53.074 53.050 0.089 0.000 0.926 45 N CB 1.784 40.262 38.487 -0.014 0.000 1.130 45 N HN -0.119 nan 8.380 nan 0.000 0.510 46 V N 2.722 122.641 119.914 0.010 0.000 2.287 46 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 46 V C 1.555 177.600 176.094 -0.081 0.000 1.053 46 V CA 1.700 63.988 62.300 -0.021 0.000 1.027 46 V CB -0.218 31.601 31.823 -0.007 0.000 0.646 46 V HN 0.590 nan 8.190 nan 0.000 0.447 47 D N 0.497 120.849 120.400 -0.081 0.000 2.097 47 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 47 D C 2.255 178.476 176.300 -0.132 0.000 0.989 47 D CA 1.777 55.724 54.000 -0.088 0.000 0.827 47 D CB -0.399 40.364 40.800 -0.062 0.000 0.966 47 D HN 0.451 nan 8.370 nan 0.000 0.456 48 A N 0.811 123.499 122.820 -0.219 0.000 1.940 48 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 48 A C 2.481 179.902 177.584 -0.272 0.000 1.176 48 A CA 1.941 53.788 52.037 -0.317 0.000 0.631 48 A CB -0.489 18.137 19.000 -0.623 0.000 0.814 48 A HN 0.167 nan 8.150 nan 0.000 0.446 49 S N -0.203 115.340 115.700 -0.262 0.000 2.355 49 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 49 S C 1.807 176.269 174.600 -0.231 0.000 1.031 49 S CA 1.345 59.477 58.200 -0.113 0.000 0.993 49 S CB -0.478 62.688 63.200 -0.057 0.000 0.859 49 S HN 0.552 nan 8.310 nan 0.000 0.453 50 I N 1.668 122.130 120.570 -0.180 0.000 2.208 50 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 50 I C 2.340 178.449 176.117 -0.013 0.000 1.097 50 I CA 1.284 62.515 61.300 -0.115 0.000 1.363 50 I CB -0.342 37.594 38.000 -0.105 0.000 1.051 50 I HN 0.235 nan 8.210 nan 0.000 0.413 51 K N 0.314 120.708 120.400 -0.011 0.000 2.063 51 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 51 K C 2.080 178.751 176.600 0.118 0.000 1.048 51 K CA 1.696 58.007 56.287 0.040 0.000 0.928 51 K CB -0.164 32.345 32.500 0.015 0.000 0.713 51 K HN 0.172 nan 8.250 nan 0.000 0.442 52 E N 0.520 120.810 120.200 0.151 0.000 2.047 52 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 52 E C 1.656 178.471 176.600 0.359 0.000 0.987 52 E CA 0.952 57.513 56.400 0.268 0.000 0.799 52 E CB -0.206 29.716 29.700 0.369 0.000 0.752 52 E HN 0.145 nan 8.360 nan 0.000 0.449 53 F N 1.454 121.497 119.950 0.155 0.000 2.091 53 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 53 F C 1.929 177.850 175.800 0.201 0.000 1.103 53 F CA 1.623 59.719 58.000 0.161 0.000 1.228 53 F CB -0.274 38.642 39.000 -0.140 0.000 0.984 53 F HN -0.008 nan 8.300 nan 0.000 0.477 54 K N -0.156 120.450 120.400 0.344 0.000 2.097 54 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 54 K C 1.995 178.720 176.600 0.208 0.000 1.049 54 K CA 1.708 58.121 56.287 0.211 0.000 0.933 54 K CB -0.204 32.354 32.500 0.097 0.000 0.717 54 K HN 0.364 nan 8.250 nan 0.000 0.442 55 E N 0.010 120.347 120.200 0.229 0.000 2.051 55 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 55 E C 1.821 178.551 176.600 0.217 0.000 0.991 55 E CA 1.080 57.597 56.400 0.196 0.000 0.799 55 E CB -0.201 29.625 29.700 0.211 0.000 0.748 55 E HN 0.221 nan 8.360 nan 0.000 0.449 56 F N 1.807 121.864 119.950 0.178 0.000 2.091 56 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 56 F C 2.025 177.869 175.800 0.073 0.000 1.103 56 F CA 1.573 59.678 58.000 0.174 0.000 1.228 56 F CB -0.185 38.949 39.000 0.223 0.000 0.984 56 F HN -0.081 nan 8.300 nan 0.000 0.477 57 I N 0.206 120.908 120.570 0.221 0.000 2.226 57 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 57 I C 2.191 178.242 176.117 -0.110 0.000 1.100 57 I CA 1.958 63.282 61.300 0.039 0.000 1.374 57 I CB -0.760 37.340 38.000 0.166 0.000 1.057 57 I HN 0.194 nan 8.210 nan 0.000 0.413 58 D N 0.867 121.235 120.400 -0.054 0.000 2.182 58 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 58 D C 2.128 178.307 176.300 -0.202 0.000 0.986 58 D CA 1.159 55.108 54.000 -0.085 0.000 0.847 58 D CB 0.151 40.938 40.800 -0.022 0.000 0.942 58 D HN 0.031 nan 8.370 nan 0.000 0.467 59 R N -0.880 119.395 120.500 -0.375 0.000 2.299 59 R HA 0.233 4.573 4.340 -0.000 0.000 0.197 59 R C 1.621 177.400 176.300 -0.869 0.000 0.971 59 R CA 0.859 56.548 56.100 -0.685 0.000 1.030 59 R CB 0.086 29.718 30.300 -1.113 0.000 0.932 59 R HN 0.365 nan 8.270 nan 0.000 0.477 60 G N -0.724 107.705 108.800 -0.619 0.000 2.192 60 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.193 60 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.193 60 G C 0.513 175.172 174.900 -0.402 0.000 0.999 60 G CA -0.284 44.571 45.100 -0.409 0.000 0.659 60 G HN 0.579 nan 8.290 nan 0.000 0.503 61 G N -0.153 108.199 108.800 -0.747 0.000 2.594 61 G HA2 0.528 4.488 3.960 -0.000 0.000 0.243 61 G HA3 0.528 4.488 3.960 -0.000 0.000 0.243 61 G C 0.755 175.532 174.900 -0.205 0.000 1.229 61 G CA 1.014 45.569 45.100 -0.909 0.000 0.843 61 G HN 0.654 nan 8.290 nan 0.000 0.578 62 S N -1.017 114.795 115.700 0.185 0.000 3.056 62 S HA 0.194 4.664 4.470 -0.000 0.000 0.255 62 S C 0.792 175.724 174.600 0.553 0.000 1.079 62 S CA 0.268 58.672 58.200 0.339 0.000 0.810 62 S CB 0.526 63.835 63.200 0.182 0.000 0.810 62 S HN 0.611 nan 8.310 nan 0.000 0.477 63 T N 2.340 117.196 114.554 0.505 0.000 2.855 63 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 63 T C -0.825 174.029 174.700 0.256 0.000 1.007 63 T CA -0.201 62.124 62.100 0.374 0.000 1.009 63 T CB 1.376 70.378 68.868 0.223 0.000 0.983 63 T HN 0.100 nan 8.240 nan 0.000 0.455 64 I N 2.547 123.193 120.570 0.128 0.000 2.447 64 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 64 I C -0.585 175.516 176.117 -0.027 0.000 1.023 64 I CA -1.115 60.114 61.300 -0.119 0.000 1.083 64 I CB 2.029 39.781 38.000 -0.415 0.000 1.245 64 I HN 0.290 nan 8.210 nan 0.000 0.434 65 V N 5.255 125.124 119.914 -0.076 0.000 2.368 65 V HA 0.226 4.346 4.120 -0.000 0.000 0.266 65 V C 0.799 176.792 176.094 -0.169 0.000 1.045 65 V CA -0.420 61.834 62.300 -0.076 0.000 0.899 65 V CB 0.673 32.448 31.823 -0.080 0.000 1.006 65 V HN 0.879 nan 8.190 nan 0.000 0.470 69 P HA 0.188 nan 4.420 nan 0.000 0.274 69 P C -1.967 175.357 177.300 0.041 0.000 1.237 69 P CA -1.032 62.086 63.100 0.030 0.000 0.793 69 P CB 0.867 32.615 31.700 0.080 0.000 0.977 70 P HA -0.204 nan 4.420 nan 0.000 0.216 70 P C 0.964 178.309 177.300 0.074 0.000 1.157 70 P CA 1.781 64.889 63.100 0.014 0.000 0.880 70 P CB -0.246 31.467 31.700 0.020 0.000 0.791 71 N N -0.991 117.806 118.700 0.161 0.000 2.467 71 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 71 N C -0.043 175.465 175.510 -0.003 0.000 1.106 71 N CA 0.490 53.630 53.050 0.151 0.000 0.892 71 N CB 0.354 39.058 38.487 0.360 0.000 0.969 71 N HN 0.093 nan 8.380 nan 0.000 0.454 72 V N 0.154 120.066 119.914 -0.003 0.000 2.266 72 V HA 0.469 4.588 4.120 -0.000 0.000 0.266 72 V C 1.046 177.096 176.094 -0.073 0.000 1.036 72 V CA -0.287 61.941 62.300 -0.119 0.000 0.828 72 V CB 0.522 32.268 31.823 -0.129 0.000 1.081 72 V HN 0.359 nan 8.190 nan 0.000 0.449 73 G N 3.538 112.291 108.800 -0.079 0.000 2.284 73 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.247 73 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.247 73 G C 0.648 175.556 174.900 0.014 0.000 1.012 73 G CA 0.343 45.417 45.100 -0.043 0.000 0.618 73 G HN 0.647 nan 8.290 nan 0.000 0.521 74 R N 1.334 121.849 120.500 0.024 0.000 2.585 74 R HA 0.340 4.680 4.340 -0.000 0.000 0.275 74 R C -1.111 175.209 176.300 0.033 0.000 1.018 74 R CA 0.680 56.802 56.100 0.037 0.000 1.072 74 R CB 0.243 30.553 30.300 0.017 0.000 0.953 74 R HN 0.155 nan 8.270 nan 0.000 0.419 75 D N 4.290 124.718 120.400 0.048 0.000 2.358 75 D HA 0.096 4.735 4.640 -0.000 0.000 0.253 75 D C 0.763 177.086 176.300 0.037 0.000 1.288 75 D CA -0.413 53.614 54.000 0.044 0.000 0.950 75 D CB 1.700 42.538 40.800 0.063 0.000 1.197 75 D HN 0.291 nan 8.370 nan 0.000 0.550 76 V N 3.958 123.878 119.914 0.010 0.000 2.261 76 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 76 V C 2.618 178.715 176.094 0.005 0.000 1.047 76 V CA 1.303 63.600 62.300 -0.004 0.000 1.015 76 V CB -0.494 31.303 31.823 -0.044 0.000 0.642 76 V HN 0.584 nan 8.190 nan 0.000 0.446 77 L N -0.420 120.807 121.223 0.005 0.000 1.989 77 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 77 L C 2.636 179.517 176.870 0.018 0.000 1.071 77 L CA 1.994 56.839 54.840 0.007 0.000 0.749 77 L CB -0.716 41.351 42.059 0.013 0.000 0.890 77 L HN 0.287 nan 8.230 nan 0.000 0.431 78 K N -0.738 119.683 120.400 0.035 0.000 2.103 78 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 78 K C 2.069 178.700 176.600 0.051 0.000 1.052 78 K CA 1.565 57.878 56.287 0.043 0.000 0.945 78 K CB -0.196 32.342 32.500 0.063 0.000 0.722 78 K HN 0.270 nan 8.250 nan 0.000 0.443 79 T N 2.043 116.638 114.554 0.068 0.000 2.833 79 T HA -0.088 4.261 4.350 -0.000 0.000 0.269 79 T C 1.792 176.523 174.700 0.052 0.000 1.054 79 T CA 0.898 63.051 62.100 0.089 0.000 1.135 79 T CB -0.107 68.827 68.868 0.111 0.000 0.869 79 T HN 0.115 nan 8.240 nan 0.000 0.466 80 L N 0.590 121.829 121.223 0.028 0.000 2.083 80 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 80 L C 2.752 179.616 176.870 -0.011 0.000 1.083 80 L CA 1.315 56.158 54.840 0.006 0.000 0.752 80 L CB -0.446 41.610 42.059 -0.005 0.000 0.899 80 L HN 0.340 nan 8.230 nan 0.000 0.433 81 E N 0.169 120.364 120.200 -0.009 0.000 2.077 81 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 81 E C 2.252 178.823 176.600 -0.049 0.000 0.989 81 E CA 1.307 57.691 56.400 -0.025 0.000 0.800 81 E CB -0.099 29.591 29.700 -0.016 0.000 0.746 81 E HN 0.499 nan 8.360 nan 0.000 0.452 82 I N 1.216 121.759 120.570 -0.045 0.000 2.127 82 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 82 I C 2.635 178.675 176.117 -0.129 0.000 1.075 82 I CA 1.117 62.361 61.300 -0.095 0.000 1.334 82 I CB -0.411 37.534 38.000 -0.092 0.000 1.040 82 I HN 0.071 nan 8.210 nan 0.000 0.405 83 A N 0.840 123.621 122.820 -0.066 0.000 1.908 83 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 83 A C 2.105 179.617 177.584 -0.120 0.000 1.181 83 A CA 1.998 53.985 52.037 -0.084 0.000 0.627 83 A CB -0.729 18.269 19.000 -0.004 0.000 0.818 83 A HN 0.453 nan 8.150 nan 0.000 0.445 84 N N 0.118 118.767 118.700 -0.086 0.000 2.188 84 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 84 N C 1.873 177.322 175.510 -0.101 0.000 1.018 84 N CA 1.318 54.320 53.050 -0.079 0.000 0.858 84 N CB -0.404 38.050 38.487 -0.055 0.000 0.989 84 N HN 0.471 nan 8.380 nan 0.000 0.426 85 A N 0.646 123.394 122.820 -0.120 0.000 2.019 85 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 85 A C 2.062 179.543 177.584 -0.172 0.000 1.164 85 A CA 1.554 53.514 52.037 -0.128 0.000 0.644 85 A CB -0.243 18.683 19.000 -0.125 0.000 0.805 85 A HN 0.230 nan 8.150 nan 0.000 0.449 86 V N -2.284 117.473 119.914 -0.261 0.000 3.528 86 V HA 0.133 4.252 4.120 -0.000 0.000 0.294 86 V C 1.594 177.544 176.094 -0.240 0.000 1.404 86 V CA 0.787 62.893 62.300 -0.322 0.000 1.065 86 V CB -0.440 30.983 31.823 -0.665 0.000 0.904 86 V HN 0.634 nan 8.190 nan 0.000 0.435 87 K N 0.843 121.140 120.400 -0.172 0.000 2.097 87 K HA -0.096 4.223 4.320 -0.000 0.000 0.206 87 K C 1.589 178.143 176.600 -0.077 0.000 1.049 87 K CA 2.126 58.347 56.287 -0.110 0.000 0.933 87 K CB -0.547 31.907 32.500 -0.077 0.000 0.717 87 K HN 0.415 nan 8.250 nan 0.000 0.442 88 N N 0.752 119.407 118.700 -0.074 0.000 2.457 88 N HA 0.020 4.759 4.740 -0.000 0.000 0.180 88 N C 1.211 176.692 175.510 -0.048 0.000 1.050 88 N CA 0.695 53.714 53.050 -0.052 0.000 0.906 88 N CB 0.067 38.526 38.487 -0.047 0.000 0.968 88 N HN 0.251 nan 8.380 nan 0.000 0.445 89 L N -0.702 120.481 121.223 -0.066 0.000 2.612 89 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 89 L C 1.219 178.069 176.870 -0.033 0.000 1.140 89 L CA 0.198 55.007 54.840 -0.051 0.000 0.896 89 L CB -0.225 41.795 42.059 -0.064 0.000 1.065 89 L HN 0.182 nan 8.230 nan 0.000 0.447 90 G N -0.326 108.456 108.800 -0.031 0.000 2.175 90 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.244 90 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.244 90 G C 0.633 175.550 174.900 0.028 0.000 0.982 90 G CA -0.219 44.883 45.100 0.004 0.000 0.641 90 G HN 0.504 nan 8.290 nan 0.000 0.527 91 G N -0.065 108.711 108.800 -0.040 0.000 2.441 91 G HA2 0.458 4.418 3.960 -0.000 0.000 0.243 91 G HA3 0.458 4.418 3.960 -0.000 0.000 0.243 91 G C -0.200 174.712 174.900 0.021 0.000 1.281 91 G CA 0.283 45.352 45.100 -0.052 0.000 0.854 91 G HN 0.563 nan 8.290 nan 0.000 0.560 92 N N -0.294 118.534 118.700 0.213 0.000 2.258 92 N HA 0.508 5.248 4.740 -0.000 0.000 0.299 92 N C -1.005 174.687 175.510 0.303 0.000 1.047 92 N CA -0.674 52.491 53.050 0.191 0.000 0.814 92 N CB 2.935 41.524 38.487 0.170 0.000 1.413 92 N HN 0.295 nan 8.380 nan 0.000 0.478 93 V N 2.856 122.899 119.914 0.216 0.000 2.448 93 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 93 V C -0.031 176.143 176.094 0.134 0.000 1.025 93 V CA -0.568 61.866 62.300 0.224 0.000 0.859 93 V CB 1.148 33.106 31.823 0.225 0.000 0.988 93 V HN 0.587 nan 8.190 nan 0.000 0.431 97 T N 1.665 116.207 114.554 -0.021 0.000 2.864 97 T HA 0.883 5.232 4.350 -0.000 0.000 0.276 97 T C 0.866 175.528 174.700 -0.063 0.000 1.006 97 T CA 1.307 63.389 62.100 -0.030 0.000 0.970 97 T CB 0.549 69.428 68.868 0.019 0.000 1.420 97 T HN 2.250 nan 8.240 nan 0.000 0.601 98 G N 0.104 108.825 108.800 -0.132 0.000 2.484 98 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.225 98 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.225 98 G C -1.059 173.536 174.900 -0.508 0.000 1.250 98 G CA -0.070 44.917 45.100 -0.190 0.000 0.926 98 G HN 0.795 nan 8.290 nan 0.000 0.581 99 F N -0.512 119.463 119.950 0.042 0.000 2.626 99 F HA 0.692 5.218 4.527 -0.001 0.000 0.311 99 F C 0.407 176.310 175.800 0.172 0.000 1.088 99 F CA -0.801 57.256 58.000 0.094 0.000 0.949 99 F CB 2.046 40.930 39.000 -0.192 0.000 1.322 99 F HN 0.719 nan 8.300 nan 0.000 0.461 100 H N 1.256 120.661 119.070 0.559 0.000 2.645 100 H HA 0.366 4.922 4.556 -0.000 0.000 0.308 100 H C -0.616 174.943 175.328 0.385 0.000 1.495 100 H CA -0.621 55.693 56.048 0.443 0.000 1.518 100 H CB 1.370 31.431 29.762 0.498 0.000 1.752 100 H HN 0.641 nan 8.280 nan 0.000 0.797 101 K N -0.140 120.618 120.400 0.596 0.000 2.380 101 K HA 0.246 4.565 4.320 -0.000 0.000 0.267 101 K C 0.864 177.578 176.600 0.190 0.000 0.990 101 K CA 0.172 56.589 56.287 0.217 0.000 0.946 101 K CB 0.578 33.076 32.500 -0.004 0.000 0.937 101 K HN 0.484 nan 8.250 nan 0.000 0.491 102 A N 2.333 125.207 122.820 0.089 0.000 1.986 102 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 102 A C 2.170 179.804 177.584 0.084 0.000 1.171 102 A CA 2.056 54.149 52.037 0.093 0.000 0.640 102 A CB -0.639 18.354 19.000 -0.012 0.000 0.811 102 A HN 0.976 nan 8.150 nan 0.000 0.451 103 K N -1.495 118.835 120.400 -0.116 0.000 2.211 103 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 103 K C 0.624 177.143 176.600 -0.136 0.000 1.047 103 K CA 1.350 57.510 56.287 -0.211 0.000 0.935 103 K CB -0.243 31.997 32.500 -0.433 0.000 0.728 103 K HN 0.415 nan 8.250 nan 0.000 0.452 104 F N -0.052 119.877 119.950 -0.035 0.000 2.773 104 F HA 0.172 4.698 4.527 -0.001 0.000 0.304 104 F C -0.313 175.212 175.800 -0.458 0.000 1.129 104 F CA -0.120 57.723 58.000 -0.262 0.000 1.378 104 F CB -0.210 38.538 39.000 -0.420 0.000 1.095 104 F HN -0.123 nan 8.300 nan 0.000 0.565 105 Y N -1.076 119.323 120.300 0.165 0.000 2.477 105 Y HA 0.242 4.792 4.550 -0.000 0.000 0.347 105 Y C 0.148 176.092 175.900 0.073 0.000 0.981 105 Y CA -2.133 56.050 58.100 0.139 0.000 1.033 105 Y CB 0.739 39.272 38.460 0.120 0.000 1.245 105 Y HN -0.230 nan 8.280 nan 0.000 0.455 106 D N 3.435 123.968 120.400 0.223 0.000 2.412 106 D HA -0.042 4.598 4.640 -0.000 0.000 0.257 106 D C 0.919 177.262 176.300 0.072 0.000 1.217 106 D CA 0.207 54.299 54.000 0.153 0.000 0.897 106 D CB 0.950 41.861 40.800 0.185 0.000 1.132 106 D HN 0.854 nan 8.370 nan 0.000 0.493 107 K N 3.465 123.806 120.400 -0.098 0.000 2.362 107 K HA -0.181 4.139 4.320 -0.000 0.000 0.200 107 K C 0.626 177.029 176.600 -0.328 0.000 1.046 107 K CA 1.094 57.215 56.287 -0.275 0.000 0.952 107 K CB -0.059 32.180 32.500 -0.435 0.000 0.753 107 K HN 0.433 nan 8.250 nan 0.000 0.466 108 Y N 1.044 121.371 120.300 0.045 0.000 2.396 108 Y HA 0.051 4.601 4.550 -0.000 0.000 0.292 108 Y C 2.296 178.224 175.900 0.046 0.000 1.128 108 Y CA 0.795 58.916 58.100 0.036 0.000 1.194 108 Y CB 0.509 38.989 38.460 0.033 0.000 1.124 108 Y HN 0.281 nan 8.280 nan 0.000 0.543 109 S N -1.344 114.489 115.700 0.221 0.000 2.733 109 S HA 0.177 4.647 4.470 -0.000 0.000 0.247 109 S C 0.546 175.252 174.600 0.176 0.000 1.043 109 S CA -0.186 58.118 58.200 0.174 0.000 1.066 109 S CB -0.631 62.666 63.200 0.161 0.000 1.045 109 S HN 0.196 nan 8.310 nan 0.000 0.586 110 S N 1.774 117.589 115.700 0.192 0.000 2.600 110 S HA 0.190 4.660 4.470 -0.000 0.000 0.265 110 S C 1.183 175.953 174.600 0.284 0.000 1.325 110 S CA -0.314 58.053 58.200 0.278 0.000 1.002 110 S CB 0.019 63.413 63.200 0.324 0.000 0.921 110 S HN 0.670 nan 8.310 nan 0.000 0.554 111 W N 2.128 123.504 121.300 0.126 0.000 2.402 111 W HA -0.031 4.629 4.660 -0.001 0.000 0.286 111 W C 1.268 177.788 176.519 0.001 0.000 1.221 111 W CA 0.377 57.766 57.345 0.074 0.000 1.257 111 W CB -1.529 27.987 29.460 0.093 0.000 1.120 111 W HN 0.636 nan 8.180 nan 0.000 0.551 112 L N 2.876 123.828 121.223 -0.451 0.000 2.042 112 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 112 L C 2.648 179.265 176.870 -0.421 0.000 1.076 112 L CA 3.206 57.585 54.840 -0.769 0.000 0.749 112 L CB -1.271 40.191 42.059 -0.996 0.000 0.893 112 L HN 0.035 nan 8.230 nan 0.000 0.432 113 A N -1.690 121.010 122.820 -0.201 0.000 1.872 113 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 113 A C 2.159 179.692 177.584 -0.085 0.000 1.187 113 A CA 1.911 53.869 52.037 -0.131 0.000 0.614 113 A CB -0.722 18.244 19.000 -0.056 0.000 0.826 113 A HN 0.294 nan 8.150 nan 0.000 0.442 114 V N -0.614 119.287 119.914 -0.021 0.000 3.125 114 V HA 0.042 4.161 4.120 -0.000 0.000 0.249 114 V C 0.693 176.795 176.094 0.013 0.000 1.113 114 V CA 0.406 62.717 62.300 0.017 0.000 1.106 114 V CB 0.404 32.270 31.823 0.070 0.000 0.768 114 V HN 0.215 nan 8.190 nan 0.000 0.468 115 V N 2.418 122.343 119.914 0.018 0.000 2.530 115 V HA 0.245 4.365 4.120 -0.000 0.000 0.282 115 V C -2.211 173.861 176.094 -0.037 0.000 1.048 115 V CA -1.712 60.611 62.300 0.039 0.000 0.997 115 V CB 0.828 32.746 31.823 0.159 0.000 0.987 115 V HN 0.307 nan 8.190 nan 0.000 0.477 116 P HA 0.047 nan 4.420 nan 0.000 0.264 116 P C 1.132 178.390 177.300 -0.071 0.000 1.183 116 P CA 0.347 63.424 63.100 -0.039 0.000 0.763 116 P CB 0.369 32.064 31.700 -0.009 0.000 0.807 117 T N 1.620 116.110 114.554 -0.107 0.000 2.649 117 T HA -0.272 4.077 4.350 -0.000 0.000 0.268 117 T C 1.503 176.136 174.700 -0.112 0.000 1.036 117 T CA 1.761 63.771 62.100 -0.150 0.000 1.157 117 T CB -0.536 68.240 68.868 -0.153 0.000 0.861 117 T HN 0.593 nan 8.240 nan 0.000 0.445 118 E N 0.310 120.474 120.200 -0.061 0.000 2.118 118 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 118 E C 2.163 178.756 176.600 -0.012 0.000 0.992 118 E CA 1.031 57.412 56.400 -0.031 0.000 0.804 118 E CB 0.071 29.774 29.700 0.006 0.000 0.741 118 E HN 0.422 nan 8.360 nan 0.000 0.458 119 E N 0.275 120.476 120.200 0.001 0.000 2.107 119 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 119 E C 2.220 178.861 176.600 0.069 0.000 0.982 119 E CA 0.547 56.970 56.400 0.039 0.000 0.809 119 E CB -0.105 29.628 29.700 0.055 0.000 0.756 119 E HN 0.451 nan 8.360 nan 0.000 0.459 120 I N 0.622 121.207 120.570 0.025 0.000 2.252 120 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 120 I C 2.404 178.552 176.117 0.052 0.000 1.102 120 I CA 0.636 61.951 61.300 0.024 0.000 1.385 120 I CB -0.299 37.570 38.000 -0.218 0.000 1.064 120 I HN -0.079 nan 8.210 nan 0.000 0.414 121 V N 0.828 120.731 119.914 -0.019 0.000 2.332 121 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 121 V C 1.549 177.665 176.094 0.036 0.000 1.055 121 V CA 1.566 63.852 62.300 -0.023 0.000 1.038 121 V CB -0.683 31.085 31.823 -0.091 0.000 0.651 121 V HN 0.365 nan 8.190 nan 0.000 0.450 125 V N 2.276 122.260 119.914 0.117 0.000 2.332 125 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 125 V C 2.765 178.928 176.094 0.115 0.000 1.055 125 V CA 2.800 65.159 62.300 0.099 0.000 1.038 125 V CB -0.905 30.964 31.823 0.076 0.000 0.651 125 V HN 0.659 nan 8.190 nan 0.000 0.450 126 A N -0.573 122.327 122.820 0.134 0.000 1.933 126 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 126 A C 2.178 179.831 177.584 0.115 0.000 1.175 126 A CA 1.789 53.903 52.037 0.128 0.000 0.628 126 A CB -0.401 18.693 19.000 0.156 0.000 0.814 126 A HN 0.631 nan 8.150 nan 0.000 0.444 127 E N -0.384 119.895 120.200 0.132 0.000 2.150 127 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 127 E C 1.817 178.455 176.600 0.064 0.000 0.985 127 E CA 0.866 57.299 56.400 0.055 0.000 0.814 127 E CB -0.181 29.529 29.700 0.016 0.000 0.752 127 E HN 0.573 nan 8.360 nan 0.000 0.466 128 I N 1.050 121.683 120.570 0.104 0.000 2.353 128 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 128 I C 1.836 178.032 176.117 0.131 0.000 1.119 128 I CA 1.395 62.784 61.300 0.148 0.000 1.417 128 I CB -0.561 37.555 38.000 0.194 0.000 1.078 128 I HN 0.106 nan 8.210 nan 0.000 0.421 129 E N -0.188 120.075 120.200 0.104 0.000 2.413 129 E HA 0.007 4.357 4.350 -0.000 0.000 0.203 129 E C 1.548 178.172 176.600 0.041 0.000 0.957 129 E CA 0.167 56.614 56.400 0.078 0.000 0.950 129 E CB 0.573 30.328 29.700 0.090 0.000 0.957 129 E HN 0.499 nan 8.360 nan 0.000 0.497 130 E N -0.013 120.211 120.200 0.040 0.000 2.279 130 E HA 0.243 4.593 4.350 -0.000 0.000 0.199 130 E C 0.723 177.324 176.600 0.002 0.000 0.893 130 E CA 0.310 56.721 56.400 0.020 0.000 0.978 130 E CB 1.276 30.994 29.700 0.030 0.000 0.964 130 E HN 0.103 nan 8.360 nan 0.000 0.486 134 E N 1.654 121.679 120.200 -0.291 0.000 2.333 134 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 134 E C 0.471 177.023 176.600 -0.079 0.000 1.007 134 E CA 0.882 57.147 56.400 -0.225 0.000 0.845 134 E CB 0.145 29.671 29.700 -0.290 0.000 0.766 134 E HN 0.470 nan 8.360 nan 0.000 0.507 135 Y N 0.156 120.415 120.300 -0.068 0.000 2.457 135 Y HA 0.160 4.709 4.550 -0.000 0.000 0.263 135 Y C 0.105 175.970 175.900 -0.059 0.000 1.164 135 Y CA -0.642 57.429 58.100 -0.047 0.000 1.274 135 Y CB -0.606 37.839 38.460 -0.026 0.000 1.097 135 Y HN -0.024 nan 8.280 nan 0.000 0.523 136 N N -1.475 117.222 118.700 -0.004 0.000 2.714 136 N HA -0.293 4.446 4.740 -0.000 0.000 0.250 136 N C -0.939 174.573 175.510 0.004 0.000 1.117 136 N CA 0.742 53.746 53.050 -0.076 0.000 0.719 136 N CB -1.793 36.689 38.487 -0.008 0.000 1.081 136 N HN 0.240 nan 8.380 nan 0.000 0.557 137 Y N -2.992 117.271 120.300 -0.062 0.000 3.929 137 Y HA -0.277 4.273 4.550 -0.001 0.000 0.225 137 Y C 0.769 176.518 175.900 -0.252 0.000 1.200 137 Y CA 0.715 58.676 58.100 -0.231 0.000 1.791 137 Y CB -2.628 35.651 38.460 -0.302 0.000 1.561 137 Y HN 0.507 nan 8.280 nan 0.000 0.657 138 N N -0.208 118.513 118.700 0.034 0.000 2.322 138 N HA 0.401 5.141 4.740 -0.000 0.000 0.194 138 N C 1.138 176.622 175.510 -0.043 0.000 1.126 138 N CA 0.401 53.450 53.050 -0.001 0.000 0.845 138 N CB 0.535 39.036 38.487 0.023 0.000 0.976 138 N HN 0.567 nan 8.380 nan 0.000 0.475 139 G N 0.292 109.048 108.800 -0.074 0.000 2.348 139 G HA2 0.062 4.021 3.960 -0.000 0.000 0.296 139 G HA3 0.062 4.021 3.960 -0.000 0.000 0.296 139 G C -2.275 172.578 174.900 -0.077 0.000 1.258 139 G CA -0.529 44.524 45.100 -0.078 0.000 0.868 139 G HN -0.131 nan 8.290 nan 0.000 0.488 140 P HA 0.225 nan 4.420 nan 0.000 0.245 140 P C 0.209 177.512 177.300 0.004 0.000 1.203 140 P CA 0.315 63.391 63.100 -0.040 0.000 0.792 140 P CB 0.607 32.290 31.700 -0.028 0.000 0.997 141 V N 1.467 121.404 119.914 0.038 0.000 2.407 141 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 141 V C 0.294 176.535 176.094 0.246 0.000 1.037 141 V CA -0.555 61.813 62.300 0.114 0.000 0.900 141 V CB 2.021 33.898 31.823 0.089 0.000 0.983 141 V HN -0.219 nan 8.190 nan 0.000 0.459 142 V N 5.157 125.185 119.914 0.190 0.000 2.555 142 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 142 V C -0.138 175.958 176.094 0.003 0.000 1.038 142 V CA -0.824 61.563 62.300 0.145 0.000 0.887 142 V CB 1.953 33.853 31.823 0.128 0.000 0.991 142 V HN 0.870 nan 8.190 nan 0.000 0.434 143 K N 4.773 125.014 120.400 -0.265 0.000 2.616 143 K HA 0.485 4.805 4.320 -0.000 0.000 0.241 143 K C -0.461 175.954 176.600 -0.307 0.000 0.961 143 K CA -0.650 55.423 56.287 -0.357 0.000 0.942 143 K CB 1.023 33.112 32.500 -0.685 0.000 1.153 143 K HN 0.637 nan 8.250 nan 0.000 0.452 144 R N 1.714 122.117 120.500 -0.163 0.000 2.438 144 R HA 0.088 4.427 4.340 -0.000 0.000 0.287 144 R C 0.228 176.453 176.300 -0.125 0.000 1.077 144 R CA -0.095 55.928 56.100 -0.128 0.000 1.034 144 R CB 1.457 31.719 30.300 -0.063 0.000 0.993 144 R HN 0.518 nan 8.270 nan 0.000 0.459 145 S N 1.112 116.739 115.700 -0.122 0.000 2.614 145 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 145 S C 1.032 175.592 174.600 -0.067 0.000 1.303 145 S CA -0.393 57.751 58.200 -0.094 0.000 1.000 145 S CB 0.886 64.033 63.200 -0.088 0.000 0.935 145 S HN 0.559 nan 8.310 nan 0.000 0.551 146 K N 1.019 121.386 120.400 -0.054 0.000 2.365 146 K HA 0.095 4.415 4.320 -0.000 0.000 0.199 146 K C 0.714 177.290 176.600 -0.041 0.000 1.045 146 K CA 0.525 56.785 56.287 -0.044 0.000 0.962 146 K CB -0.227 32.248 32.500 -0.040 0.000 0.759 146 K HN 0.640 nan 8.250 nan 0.000 0.469 147 A N 2.174 124.970 122.820 -0.040 0.000 2.409 147 A HA 0.170 4.490 4.320 -0.000 0.000 0.262 147 A C -0.413 177.154 177.584 -0.028 0.000 1.113 147 A CA -0.050 51.969 52.037 -0.030 0.000 0.790 147 A CB 0.247 19.232 19.000 -0.025 0.000 1.046 147 A HN 0.091 nan 8.150 nan 0.000 0.496 148 K N 1.340 121.731 120.400 -0.015 0.000 2.118 148 K HA 0.624 4.944 4.320 -0.000 0.000 0.254 148 K C 0.142 176.759 176.600 0.028 0.000 0.961 148 K CA -0.412 55.878 56.287 0.004 0.000 0.876 148 K CB 1.925 34.431 32.500 0.010 0.000 1.077 148 K HN 0.802 nan 8.250 nan 0.000 0.440 149 A N 0.459 123.305 122.820 0.044 0.000 2.351 149 A HA 0.448 4.768 4.320 -0.000 0.000 0.257 149 A C 0.799 178.472 177.584 0.148 0.000 1.087 149 A CA 0.083 52.160 52.037 0.066 0.000 0.798 149 A CB 0.220 19.245 19.000 0.042 0.000 1.033 149 A HN 0.898 nan 8.150 nan 0.000 0.488 150 G N -0.261 108.638 108.800 0.164 0.000 3.596 150 G HA2 0.475 4.434 3.960 -0.000 0.000 0.274 150 G HA3 0.475 4.434 3.960 -0.000 0.000 0.274 150 G C -0.157 174.883 174.900 0.234 0.000 1.007 150 G CA 0.316 45.602 45.100 0.310 0.000 0.825 150 G HN 0.720 nan 8.290 nan 0.000 0.508 151 I N -0.480 120.146 120.570 0.092 0.000 2.947 151 I HA 0.575 4.745 4.170 -0.000 0.000 0.301 151 I C -1.843 174.259 176.117 -0.025 0.000 1.453 151 I CA -1.091 60.202 61.300 -0.012 0.000 0.984 151 I CB 2.420 40.403 38.000 -0.028 0.000 1.333 151 I HN -0.030 nan 8.210 nan 0.000 0.475 155 G N -0.549 108.338 108.800 0.145 0.000 2.696 155 G HA2 0.803 4.763 3.960 -0.000 0.000 0.295 155 G HA3 0.803 4.763 3.960 -0.000 0.000 0.295 155 G C -0.628 174.405 174.900 0.221 0.000 1.398 155 G CA 0.331 45.573 45.100 0.236 0.000 0.920 155 G HN 1.727 nan 8.290 nan 0.000 0.492 156 T N -1.281 113.449 114.554 0.292 0.000 2.924 156 T HA 0.823 5.172 4.350 -0.000 0.000 0.291 156 T C 0.601 175.438 174.700 0.228 0.000 1.045 156 T CA -0.106 62.109 62.100 0.192 0.000 1.015 156 T CB 2.009 70.958 68.868 0.135 0.000 1.103 156 T HN 1.031 nan 8.240 nan 0.000 0.496 157 G N -0.410 108.471 108.800 0.135 0.000 2.568 157 G HA2 0.458 4.418 3.960 -0.000 0.000 0.293 157 G HA3 0.458 4.418 3.960 -0.000 0.000 0.293 157 G C -1.287 173.696 174.900 0.138 0.000 1.347 157 G CA -0.994 44.188 45.100 0.136 0.000 1.039 157 G HN 0.801 nan 8.290 nan 0.000 0.523 158 Y N 0.699 121.032 120.300 0.055 0.000 2.537 158 Y HA 0.372 4.921 4.550 -0.000 0.000 0.339 158 Y C 1.296 177.219 175.900 0.038 0.000 1.066 158 Y CA 0.503 58.633 58.100 0.050 0.000 1.357 158 Y CB 0.275 38.761 38.460 0.044 0.000 1.175 158 Y HN 1.097 nan 8.280 nan 0.000 0.525 159 G N 3.865 112.223 108.800 -0.737 0.000 2.233 159 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.270 159 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.270 159 G C -0.159 174.584 174.900 -0.261 0.000 1.011 159 G CA 0.430 45.146 45.100 -0.640 0.000 0.762 159 G HN 1.559 nan 8.290 nan 0.000 0.511 160 A N -1.101 121.638 122.820 -0.135 0.000 2.594 160 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 160 A C -0.666 176.918 177.584 -0.001 0.000 1.061 160 A CA -0.574 51.433 52.037 -0.049 0.000 0.689 160 A CB 1.051 20.032 19.000 -0.031 0.000 1.280 160 A HN 0.747 nan 8.150 nan 0.000 0.406 161 I N 2.102 122.686 120.570 0.024 0.000 2.307 161 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 161 I C -0.070 176.059 176.117 0.021 0.000 1.021 161 I CA -0.363 60.966 61.300 0.047 0.000 1.224 161 I CB 1.324 39.384 38.000 0.101 0.000 1.376 161 I HN 0.832 nan 8.210 nan 0.000 0.470 162 D N 4.642 125.045 120.400 0.005 0.000 2.368 162 D HA 0.049 4.689 4.640 -0.000 0.000 0.240 162 D C 1.631 177.907 176.300 -0.039 0.000 1.169 162 D CA -0.201 53.786 54.000 -0.022 0.000 0.906 162 D CB 0.968 41.748 40.800 -0.034 0.000 1.187 162 D HN 0.537 nan 8.370 nan 0.000 0.435 163 R N 1.771 122.238 120.500 -0.055 0.000 2.096 163 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 163 R C 1.529 177.768 176.300 -0.101 0.000 1.127 163 R CA 0.781 56.840 56.100 -0.068 0.000 0.968 163 R CB -0.484 29.776 30.300 -0.067 0.000 0.861 163 R HN 0.344 nan 8.270 nan 0.000 0.440 164 L N 1.727 122.874 121.223 -0.127 0.000 2.217 164 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 164 L C 2.059 178.797 176.870 -0.220 0.000 1.107 164 L CA 1.561 56.281 54.840 -0.200 0.000 0.783 164 L CB -0.621 41.311 42.059 -0.212 0.000 0.919 164 L HN 0.257 nan 8.230 nan 0.000 0.442 165 E N -1.083 119.039 120.200 -0.130 0.000 2.107 165 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 165 E C 2.056 178.619 176.600 -0.063 0.000 0.982 165 E CA 0.670 57.019 56.400 -0.086 0.000 0.809 165 E CB -0.156 29.540 29.700 -0.006 0.000 0.756 165 E HN 0.206 nan 8.360 nan 0.000 0.459 166 L N 1.746 122.946 121.223 -0.039 0.000 2.093 166 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 166 L C 2.138 178.972 176.870 -0.059 0.000 1.085 166 L CA 1.791 56.636 54.840 0.008 0.000 0.755 166 L CB -0.268 41.788 42.059 -0.005 0.000 0.904 166 L HN -0.087 nan 8.230 nan 0.000 0.435 167 K N -0.656 119.656 120.400 -0.147 0.000 2.032 167 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 167 K C 1.972 178.365 176.600 -0.345 0.000 1.048 167 K CA 1.480 57.619 56.287 -0.247 0.000 0.927 167 K CB -0.251 32.077 32.500 -0.287 0.000 0.712 167 K HN 0.416 nan 8.250 nan 0.000 0.441 168 A N 1.063 123.666 122.820 -0.361 0.000 1.969 168 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 168 A C 2.078 179.535 177.584 -0.211 0.000 1.169 168 A CA 1.073 52.893 52.037 -0.362 0.000 0.635 168 A CB -0.477 18.320 19.000 -0.339 0.000 0.810 168 A HN 0.321 nan 8.150 nan 0.000 0.445 169 L N -0.797 120.331 121.223 -0.158 0.000 2.056 169 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 169 L C 2.636 179.283 176.870 -0.371 0.000 1.078 169 L CA 1.822 56.592 54.840 -0.117 0.000 0.749 169 L CB -0.475 41.623 42.059 0.066 0.000 0.901 169 L HN 0.620 nan 8.230 nan 0.000 0.433 170 E N 0.262 120.061 120.200 -0.667 0.000 2.077 170 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 170 E C 2.222 178.379 176.600 -0.739 0.000 0.989 170 E CA 1.409 57.027 56.400 -1.303 0.000 0.800 170 E CB 0.103 29.071 29.700 -1.220 0.000 0.746 170 E HN 0.233 nan 8.360 nan 0.000 0.452 171 V N 1.327 120.960 119.914 -0.469 0.000 2.332 171 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 171 V C 2.480 178.433 176.094 -0.234 0.000 1.055 171 V CA 1.928 64.041 62.300 -0.312 0.000 1.038 171 V CB -0.827 30.869 31.823 -0.212 0.000 0.651 171 V HN 0.488 nan 8.190 nan 0.000 0.450 172 A N -0.126 122.575 122.820 -0.199 0.000 1.873 172 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 172 A C 2.449 179.932 177.584 -0.169 0.000 1.186 172 A CA 2.085 54.043 52.037 -0.132 0.000 0.616 172 A CB -0.896 18.056 19.000 -0.081 0.000 0.823 172 A HN 0.569 nan 8.150 nan 0.000 0.442 173 A N -0.226 122.457 122.820 -0.228 0.000 1.883 173 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 173 A C 2.269 179.722 177.584 -0.217 0.000 1.186 173 A CA 1.760 53.694 52.037 -0.173 0.000 0.624 173 A CB -0.490 18.440 19.000 -0.116 0.000 0.822 173 A HN 0.554 nan 8.150 nan 0.000 0.444 174 R N -1.123 119.139 120.500 -0.396 0.000 2.073 174 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 174 R C 2.379 178.539 176.300 -0.233 0.000 1.134 174 R CA 1.846 57.661 56.100 -0.474 0.000 0.952 174 R CB -0.824 29.040 30.300 -0.726 0.000 0.850 174 R HN 0.536 nan 8.270 nan 0.000 0.433 175 T N 0.198 114.643 114.554 -0.182 0.000 2.665 175 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 175 T C 1.919 176.571 174.700 -0.081 0.000 1.035 175 T CA 1.863 63.907 62.100 -0.092 0.000 1.151 175 T CB -0.353 68.481 68.868 -0.058 0.000 0.862 175 T HN 0.248 nan 8.240 nan 0.000 0.438 176 S N 0.515 116.149 115.700 -0.110 0.000 2.356 176 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 176 S C 2.063 176.611 174.600 -0.087 0.000 1.032 176 S CA 1.030 59.152 58.200 -0.130 0.000 1.005 176 S CB -0.524 62.600 63.200 -0.128 0.000 0.867 176 S HN 0.459 nan 8.310 nan 0.000 0.449 177 I N 1.255 121.798 120.570 -0.045 0.000 2.163 177 I HA -0.196 3.973 4.170 -0.000 0.000 0.243 177 I C 2.239 178.377 176.117 0.035 0.000 1.085 177 I CA 1.206 62.518 61.300 0.020 0.000 1.347 177 I CB -0.328 37.730 38.000 0.097 0.000 1.044 177 I HN 0.311 nan 8.210 nan 0.000 0.408 178 L N -0.124 121.114 121.223 0.025 0.000 2.093 178 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 178 L C 2.589 179.498 176.870 0.065 0.000 1.085 178 L CA 1.956 56.827 54.840 0.052 0.000 0.755 178 L CB -0.773 41.309 42.059 0.039 0.000 0.904 178 L HN 0.448 nan 8.230 nan 0.000 0.435 179 T N -5.239 109.344 114.554 0.048 0.000 3.015 179 T HA 0.275 4.625 4.350 -0.000 0.000 0.250 179 T C 1.481 176.253 174.700 0.120 0.000 1.057 179 T CA 0.548 62.720 62.100 0.119 0.000 1.066 179 T CB 0.903 69.856 68.868 0.143 0.000 0.959 179 T HN 0.399 nan 8.240 nan 0.000 0.488 180 G N 1.242 110.006 108.800 -0.060 0.000 2.175 180 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.244 180 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.244 180 G C 0.517 175.006 174.900 -0.686 0.000 0.982 180 G CA 0.014 45.002 45.100 -0.186 0.000 0.641 180 G HN 1.366 nan 8.290 nan 0.000 0.527 181 C N 0.888 119.654 119.300 -0.889 0.000 2.689 181 C HA 0.685 5.145 4.460 -0.000 0.000 0.409 181 C C -0.715 173.899 174.990 -0.626 0.000 1.293 181 C CA -1.350 56.898 59.018 -1.284 0.000 2.136 181 C CB 1.105 28.449 27.740 -0.660 0.000 2.719 181 C HN 0.460 nan 8.230 nan 0.000 0.644 182 P HA 0.497 nan 4.420 nan 0.000 0.274 182 P C -0.778 176.416 177.300 -0.177 0.000 1.256 182 P CA -0.148 62.799 63.100 -0.255 0.000 0.795 182 P CB 0.717 32.312 31.700 -0.176 0.000 1.038 183 I N 0.243 120.737 120.570 -0.127 0.000 2.608 183 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 183 I C -0.268 175.799 176.117 -0.085 0.000 1.049 183 I CA -0.955 60.288 61.300 -0.096 0.000 1.063 183 I CB 2.302 40.255 38.000 -0.079 0.000 1.248 183 I HN 0.190 nan 8.210 nan 0.000 0.424 184 L N 6.374 127.551 121.223 -0.078 0.000 2.410 184 L HA 0.686 5.026 4.340 -0.000 0.000 0.270 184 L C -1.528 175.310 176.870 -0.053 0.000 0.983 184 L CA -0.574 54.218 54.840 -0.080 0.000 0.822 184 L CB 1.988 43.985 42.059 -0.103 0.000 1.285 184 L HN 0.308 nan 8.230 nan 0.000 0.409 185 V N 3.407 123.296 119.914 -0.043 0.000 2.409 185 V HA 0.262 4.381 4.120 -0.000 0.000 0.291 185 V C -0.374 175.737 176.094 0.027 0.000 1.020 185 V CA -0.642 61.663 62.300 0.007 0.000 0.848 185 V CB 1.311 33.141 31.823 0.011 0.000 0.990 185 V HN 0.827 nan 8.190 nan 0.000 0.430 186 H N 3.643 122.716 119.070 0.005 0.000 2.929 186 H HA 0.419 4.975 4.556 -0.000 0.000 0.317 186 H C 0.369 175.797 175.328 0.166 0.000 1.031 186 H CA 0.294 56.410 56.048 0.113 0.000 1.466 186 H CB 0.824 30.721 29.762 0.225 0.000 1.482 186 H HN 0.810 nan 8.280 nan 0.000 0.561 187 T N 2.157 116.617 114.554 -0.157 0.000 2.925 187 T HA 0.223 4.573 4.350 -0.000 0.000 0.285 187 T C -0.102 174.432 174.700 -0.276 0.000 1.021 187 T CA -1.230 60.824 62.100 -0.076 0.000 1.042 187 T CB 1.788 70.663 68.868 0.010 0.000 1.037 187 T HN 0.619 nan 8.240 nan 0.000 0.481 188 Q N 1.716 121.521 119.800 0.009 0.000 2.331 188 Q HA 0.478 4.818 4.340 -0.000 0.000 0.257 188 Q C -0.097 176.002 176.000 0.166 0.000 0.957 188 Q CA -0.594 55.281 55.803 0.120 0.000 0.923 188 Q CB 0.095 29.019 28.738 0.311 0.000 1.212 188 Q HN 0.720 nan 8.270 nan 0.000 0.443 189 L N 3.985 125.269 121.223 0.103 0.000 4.429 189 L HA -0.255 4.084 4.340 -0.000 0.000 0.422 189 L C 0.876 177.853 176.870 0.178 0.000 1.149 189 L CA 1.666 56.604 54.840 0.164 0.000 0.972 189 L CB -1.825 40.422 42.059 0.314 0.000 2.059 189 L HN 1.027 nan 8.230 nan 0.000 0.870 190 G N -2.073 106.812 108.800 0.141 0.000 2.143 190 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 190 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 190 G C 0.481 175.496 174.900 0.191 0.000 0.981 190 G CA 1.127 46.337 45.100 0.183 0.000 0.665 190 G HN 1.030 nan 8.290 nan 0.000 0.528 194 L N 1.101 122.344 121.223 0.032 0.000 2.056 194 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 194 L C 1.932 178.740 176.870 -0.104 0.000 1.078 194 L CA 3.058 57.866 54.840 -0.055 0.000 0.749 194 L CB -0.383 41.701 42.059 0.041 0.000 0.901 194 L HN 0.440 nan 8.230 nan 0.000 0.433 195 E N -0.773 119.356 120.200 -0.119 0.000 2.072 195 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 195 E C 2.256 178.543 176.600 -0.522 0.000 0.985 195 E CA 1.385 57.569 56.400 -0.361 0.000 0.801 195 E CB -0.633 28.916 29.700 -0.251 0.000 0.750 195 E HN 0.310 nan 8.360 nan 0.000 0.452 196 V N 1.259 121.048 119.914 -0.209 0.000 2.252 196 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 196 V C 2.230 178.277 176.094 -0.078 0.000 1.056 196 V CA 2.118 64.367 62.300 -0.085 0.000 1.022 196 V CB -0.964 30.852 31.823 -0.013 0.000 0.641 196 V HN 0.388 nan 8.190 nan 0.000 0.445 197 A N -0.296 122.468 122.820 -0.094 0.000 1.865 197 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 197 A C 2.240 179.786 177.584 -0.063 0.000 1.191 197 A CA 2.384 54.379 52.037 -0.071 0.000 0.623 197 A CB -0.555 18.392 19.000 -0.089 0.000 0.826 197 A HN 0.588 nan 8.150 nan 0.000 0.444 198 K N -1.089 119.236 120.400 -0.125 0.000 2.097 198 K HA -0.163 4.156 4.320 -0.000 0.000 0.206 198 K C 1.857 178.455 176.600 -0.002 0.000 1.049 198 K CA 1.733 57.967 56.287 -0.087 0.000 0.933 198 K CB -0.393 32.036 32.500 -0.118 0.000 0.717 198 K HN 0.794 nan 8.250 nan 0.000 0.442 199 H N 0.348 119.421 119.070 0.005 0.000 2.326 199 H HA -0.035 4.521 4.556 -0.001 0.000 0.301 199 H C 2.159 177.567 175.328 0.133 0.000 1.081 199 H CA 0.895 56.944 56.048 0.003 0.000 1.334 199 H CB 0.004 29.805 29.762 0.065 0.000 1.385 199 H HN 0.007 nan 8.280 nan 0.000 0.504 200 L N 0.379 121.766 121.223 0.273 0.000 2.012 200 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 200 L C 2.354 179.347 176.870 0.204 0.000 1.073 200 L CA 1.193 56.190 54.840 0.262 0.000 0.748 200 L CB -0.358 41.771 42.059 0.117 0.000 0.891 200 L HN 0.287 nan 8.230 nan 0.000 0.431 201 I N -0.191 120.444 120.570 0.108 0.000 2.163 201 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 201 I C 2.628 178.791 176.117 0.076 0.000 1.085 201 I CA 1.527 62.871 61.300 0.074 0.000 1.347 201 I CB -0.886 37.131 38.000 0.029 0.000 1.044 201 I HN 0.296 nan 8.210 nan 0.000 0.408 202 G N 0.379 109.204 108.800 0.041 0.000 2.475 202 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 202 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 202 G C 1.449 176.323 174.900 -0.044 0.000 1.125 202 G CA 0.648 45.722 45.100 -0.043 0.000 0.755 202 G HN 0.267 nan 8.290 nan 0.000 0.565 203 F N 0.583 120.587 119.950 0.090 0.000 2.558 203 F HA 0.285 4.812 4.527 -0.000 0.000 0.298 203 F C 2.182 178.093 175.800 0.185 0.000 1.119 203 F CA 0.821 58.903 58.000 0.136 0.000 1.451 203 F CB 0.386 39.436 39.000 0.083 0.000 1.091 203 F HN 0.317 nan 8.300 nan 0.000 0.563 204 G N -0.600 108.362 108.800 0.270 0.000 2.175 204 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.182 204 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.182 204 G C 0.293 175.281 174.900 0.147 0.000 1.003 204 G CA -0.318 44.898 45.100 0.194 0.000 0.666 204 G HN 0.538 nan 8.290 nan 0.000 0.506 205 A N -0.034 122.868 122.820 0.136 0.000 2.386 205 A HA 0.602 4.922 4.320 -0.000 0.000 0.248 205 A C 0.534 178.142 177.584 0.039 0.000 1.082 205 A CA 0.170 52.248 52.037 0.068 0.000 0.789 205 A CB 0.352 19.380 19.000 0.045 0.000 1.025 205 A HN 0.586 nan 8.150 nan 0.000 0.490 206 N N 1.516 120.221 118.700 0.009 0.000 2.401 206 N HA 0.233 4.973 4.740 -0.000 0.000 0.255 206 N C -1.961 173.543 175.510 -0.011 0.000 1.110 206 N CA -2.118 50.930 53.050 -0.002 0.000 0.949 206 N CB 1.000 39.475 38.487 -0.019 0.000 1.110 206 N HN 0.155 nan 8.380 nan 0.000 0.490 207 P HA -0.112 nan 4.420 nan 0.000 0.218 207 P C 0.479 177.776 177.300 -0.005 0.000 1.146 207 P CA 1.140 64.239 63.100 -0.001 0.000 0.813 207 P CB 0.326 32.032 31.700 0.009 0.000 0.778 208 D N -1.159 119.235 120.400 -0.009 0.000 2.310 208 D HA -0.110 4.529 4.640 -0.000 0.000 0.212 208 D C 1.470 177.739 176.300 -0.050 0.000 0.965 208 D CA 0.842 54.828 54.000 -0.023 0.000 0.879 208 D CB -0.043 40.742 40.800 -0.024 0.000 0.921 208 D HN -0.067 nan 8.370 nan 0.000 0.510 209 K N -0.258 120.106 120.400 -0.059 0.000 2.374 209 K HA 0.212 4.532 4.320 -0.000 0.000 0.196 209 K C 0.016 176.565 176.600 -0.085 0.000 1.023 209 K CA -0.011 56.223 56.287 -0.089 0.000 1.103 209 K CB 0.842 33.274 32.500 -0.112 0.000 0.848 209 K HN 0.259 nan 8.250 nan 0.000 0.528 210 I N 1.597 122.129 120.570 -0.064 0.000 2.354 210 I HA 0.172 4.341 4.170 -0.000 0.000 0.292 210 I C -0.150 175.923 176.117 -0.074 0.000 0.989 210 I CA -0.527 60.734 61.300 -0.064 0.000 1.188 210 I CB 1.505 39.477 38.000 -0.045 0.000 1.342 210 I HN -0.154 nan 8.210 nan 0.000 0.457 211 Q N 6.021 125.767 119.800 -0.090 0.000 2.309 211 Q HA 0.666 5.006 4.340 -0.000 0.000 0.264 211 Q C -1.102 174.821 176.000 -0.128 0.000 1.008 211 Q CA -0.732 55.001 55.803 -0.116 0.000 0.853 211 Q CB 3.241 31.909 28.738 -0.117 0.000 1.314 211 Q HN 0.540 nan 8.270 nan 0.000 0.448 212 I N 1.154 121.619 120.570 -0.175 0.000 2.436 212 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 212 I C -0.328 175.626 176.117 -0.272 0.000 1.010 212 I CA -0.478 60.713 61.300 -0.182 0.000 1.098 212 I CB 2.084 39.987 38.000 -0.163 0.000 1.266 212 I HN 0.465 nan 8.210 nan 0.000 0.434 213 S N 3.892 119.409 115.700 -0.305 0.000 2.646 213 S HA 0.403 4.873 4.470 -0.000 0.000 0.276 213 S C 0.263 174.540 174.600 -0.539 0.000 1.222 213 S CA -0.150 57.731 58.200 -0.532 0.000 1.014 213 S CB 0.422 63.148 63.200 -0.791 0.000 0.991 213 S HN 0.804 nan 8.310 nan 0.000 0.533 214 H N -0.203 118.764 119.070 -0.171 0.000 3.270 214 H HA -0.107 4.449 4.556 -0.000 0.000 0.215 214 H C 0.667 175.976 175.328 -0.031 0.000 1.133 214 H CA 0.210 56.181 56.048 -0.129 0.000 1.150 214 H CB -1.681 27.960 29.762 -0.201 0.000 1.166 214 H HN 0.347 nan 8.280 nan 0.000 0.315 215 L N 1.707 122.943 121.223 0.021 0.000 2.191 215 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 215 L C 2.228 179.314 176.870 0.361 0.000 1.103 215 L CA 2.066 56.990 54.840 0.140 0.000 0.769 215 L CB -0.699 41.262 42.059 -0.164 0.000 0.908 215 L HN 0.535 nan 8.230 nan 0.000 0.438 216 N N 0.660 119.590 118.700 0.384 0.000 2.334 216 N HA -0.260 4.480 4.740 -0.000 0.000 0.187 216 N C 1.353 176.994 175.510 0.218 0.000 1.016 216 N CA 1.108 54.343 53.050 0.309 0.000 0.879 216 N CB -0.331 38.281 38.487 0.208 0.000 0.965 216 N HN 0.348 nan 8.380 nan 0.000 0.438 217 K N -0.069 120.454 120.400 0.206 0.000 2.444 217 K HA 0.077 4.396 4.320 -0.000 0.000 0.193 217 K C 0.048 176.820 176.600 0.287 0.000 1.024 217 K CA -0.024 56.411 56.287 0.246 0.000 1.077 217 K CB 0.098 32.626 32.500 0.046 0.000 0.833 217 K HN 0.073 nan 8.250 nan 0.000 0.517 218 N N 0.954 119.786 118.700 0.219 0.000 2.762 218 N HA 0.116 4.856 4.740 -0.000 0.000 0.252 218 N C -2.884 172.666 175.510 0.066 0.000 1.269 218 N CA -2.169 50.976 53.050 0.158 0.000 0.799 218 N CB 1.080 39.695 38.487 0.212 0.000 1.173 218 N HN -0.183 nan 8.380 nan 0.000 0.516 219 P HA 0.205 nan 4.420 nan 0.000 0.231 219 P C -1.031 176.022 177.300 -0.411 0.000 1.811 219 P CA 0.028 62.944 63.100 -0.306 0.000 1.051 219 P CB 0.036 31.399 31.700 -0.562 0.000 1.951 220 D N 2.977 123.035 120.400 -0.571 0.000 2.454 220 D HA 0.061 4.700 4.640 -0.000 0.000 0.247 220 D C 1.272 177.068 176.300 -0.840 0.000 1.129 220 D CA -0.432 53.278 54.000 -0.484 0.000 0.877 220 D CB 1.303 42.000 40.800 -0.172 0.000 1.082 220 D HN 0.129 nan 8.370 nan 0.000 0.537 221 K N 2.661 122.554 120.400 -0.846 0.000 2.209 221 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 221 K C 0.714 177.007 176.600 -0.511 0.000 1.048 221 K CA 1.042 56.837 56.287 -0.820 0.000 0.940 221 K CB -0.209 31.635 32.500 -1.094 0.000 0.729 221 K HN 0.296 nan 8.250 nan 0.000 0.451 222 Y N 0.067 120.227 120.300 -0.232 0.000 2.220 222 Y HA -0.151 4.399 4.550 -0.001 0.000 0.291 222 Y C 2.503 178.450 175.900 0.079 0.000 1.129 222 Y CA 0.935 59.011 58.100 -0.039 0.000 1.161 222 Y CB -0.938 37.493 38.460 -0.048 0.000 0.997 222 Y HN 0.070 nan 8.280 nan 0.000 0.522 223 Y N -0.388 119.946 120.300 0.057 0.000 2.145 223 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 223 Y C 2.141 178.158 175.900 0.195 0.000 1.145 223 Y CA 1.165 59.317 58.100 0.086 0.000 1.148 223 Y CB -0.953 37.534 38.460 0.045 0.000 0.981 223 Y HN 0.080 nan 8.280 nan 0.000 0.507 224 Y N 0.774 121.103 120.300 0.048 0.000 2.114 224 Y HA -0.284 4.265 4.550 -0.001 0.000 0.282 224 Y C 2.699 178.581 175.900 -0.030 0.000 1.165 224 Y CA 1.531 59.624 58.100 -0.013 0.000 1.148 224 Y CB -1.330 37.219 38.460 0.147 0.000 0.972 224 Y HN 0.392 nan 8.280 nan 0.000 0.504 225 E N 0.540 120.887 120.200 0.245 0.000 2.047 225 E HA -0.230 4.119 4.350 -0.000 0.000 0.191 225 E C 2.341 178.980 176.600 0.065 0.000 0.987 225 E CA 1.413 57.917 56.400 0.174 0.000 0.799 225 E CB -0.147 29.725 29.700 0.286 0.000 0.752 225 E HN 0.394 nan 8.360 nan 0.000 0.449 226 K N 0.255 120.694 120.400 0.065 0.000 2.032 226 K HA -0.155 4.164 4.320 -0.000 0.000 0.209 226 K C 2.092 178.642 176.600 -0.083 0.000 1.048 226 K CA 1.590 57.883 56.287 0.010 0.000 0.927 226 K CB -0.049 32.487 32.500 0.059 0.000 0.712 226 K HN 0.075 nan 8.250 nan 0.000 0.441 227 V N 1.441 121.241 119.914 -0.189 0.000 2.295 227 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 227 V C 2.283 178.276 176.094 -0.168 0.000 1.049 227 V CA 1.828 63.987 62.300 -0.235 0.000 1.024 227 V CB -0.300 31.307 31.823 -0.361 0.000 0.648 227 V HN 0.326 nan 8.190 nan 0.000 0.447 228 I N -0.612 119.866 120.570 -0.155 0.000 2.202 228 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 228 I C 2.518 178.491 176.117 -0.240 0.000 1.091 228 I CA 1.603 62.770 61.300 -0.221 0.000 1.368 228 I CB -0.335 37.533 38.000 -0.219 0.000 1.058 228 I HN 0.227 nan 8.210 nan 0.000 0.410 229 K N 0.457 120.766 120.400 -0.151 0.000 2.155 229 K HA -0.129 4.190 4.320 -0.000 0.000 0.203 229 K C 1.862 178.407 176.600 -0.092 0.000 1.052 229 K CA 1.147 57.362 56.287 -0.120 0.000 0.948 229 K CB -0.018 32.447 32.500 -0.058 0.000 0.728 229 K HN 0.368 nan 8.250 nan 0.000 0.448 230 E N -0.469 119.684 120.200 -0.079 0.000 2.299 230 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 230 E C 1.547 178.110 176.600 -0.063 0.000 0.998 230 E CA 1.412 57.777 56.400 -0.058 0.000 0.851 230 E CB 0.400 30.074 29.700 -0.044 0.000 0.795 230 E HN 0.396 nan 8.360 nan 0.000 0.492 231 T N -4.721 109.782 114.554 -0.085 0.000 2.954 231 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 231 T C 1.577 176.240 174.700 -0.061 0.000 0.983 231 T CA 0.479 62.538 62.100 -0.068 0.000 0.941 231 T CB 0.928 69.752 68.868 -0.074 0.000 1.141 231 T HN 0.181 nan 8.240 nan 0.000 0.500 232 G N 1.740 110.477 108.800 -0.106 0.000 2.179 232 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 232 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 232 G C 0.365 175.294 174.900 0.048 0.000 0.977 232 G CA 0.547 45.609 45.100 -0.064 0.000 0.641 232 G HN 1.565 nan 8.290 nan 0.000 0.533 233 V N -1.967 117.939 119.914 -0.012 0.000 3.611 233 V HA 0.776 4.896 4.120 -0.000 0.000 0.296 233 V C 0.666 176.806 176.094 0.076 0.000 1.091 233 V CA 0.526 62.833 62.300 0.011 0.000 1.103 233 V CB 0.982 32.773 31.823 -0.054 0.000 1.157 233 V HN 0.410 nan 8.190 nan 0.000 0.471 234 T N 2.622 117.177 114.554 0.000 0.000 2.823 234 T HA 0.613 4.962 4.350 -0.000 0.000 0.279 234 T C -0.346 174.251 174.700 -0.171 0.000 0.998 234 T CA -0.377 61.701 62.100 -0.036 0.000 0.994 234 T CB 1.043 69.869 68.868 -0.070 0.000 0.960 234 T HN 0.629 nan 8.240 nan 0.000 0.448 235 L N 2.402 123.460 121.223 -0.274 0.000 2.257 235 L HA 0.423 4.762 4.340 -0.000 0.000 0.290 235 L C 0.388 176.871 176.870 -0.645 0.000 1.044 235 L CA -0.792 53.710 54.840 -0.564 0.000 0.810 235 L CB 0.813 42.350 42.059 -0.870 0.000 1.193 235 L HN 0.690 nan 8.230 nan 0.000 0.425 236 C N 5.487 124.469 119.300 -0.530 0.000 2.200 236 C HA 0.474 4.933 4.460 -0.000 0.000 0.328 236 C C 0.136 174.877 174.990 -0.415 0.000 1.148 236 C CA -0.773 58.024 59.018 -0.369 0.000 1.624 236 C CB -1.388 26.226 27.740 -0.211 0.000 2.167 236 C HN 0.521 nan 8.230 nan 0.000 0.484 237 F N 5.781 125.645 119.950 -0.143 0.000 2.384 237 F HA 0.383 4.910 4.527 -0.001 0.000 0.338 237 F C 1.061 176.771 175.800 -0.150 0.000 1.103 237 F CA -0.014 57.895 58.000 -0.151 0.000 1.157 237 F CB 0.812 39.732 39.000 -0.134 0.000 1.167 237 F HN 0.637 nan 8.300 nan 0.000 0.529 238 D N 0.004 120.440 120.400 0.060 0.000 2.624 238 D HA 0.640 5.279 4.640 -0.000 0.000 0.257 238 D C 0.780 177.038 176.300 -0.070 0.000 1.167 238 D CA -0.299 53.675 54.000 -0.044 0.000 1.086 238 D CB 1.532 42.291 40.800 -0.068 0.000 1.210 238 D HN 0.651 nan 8.370 nan 0.000 0.631 239 G N -1.404 107.312 108.800 -0.138 0.000 2.428 239 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.199 239 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.199 239 G C -2.479 172.296 174.900 -0.208 0.000 1.005 239 G CA -0.401 44.621 45.100 -0.130 0.000 0.671 239 G HN 0.524 nan 8.290 nan 0.000 0.485 240 P HA 0.387 nan 4.420 nan 0.000 0.265 240 P C 0.199 177.373 177.300 -0.210 0.000 1.193 240 P CA 1.428 64.348 63.100 -0.299 0.000 0.765 240 P CB 0.565 32.040 31.700 -0.375 0.000 0.823 241 D N 2.290 122.591 120.400 -0.165 0.000 2.689 241 D HA -0.181 4.459 4.640 -0.000 0.000 0.237 241 D C -0.549 175.586 176.300 -0.274 0.000 1.148 241 D CA 0.721 54.524 54.000 -0.328 0.000 0.656 241 D CB -0.679 39.673 40.800 -0.745 0.000 1.050 241 D HN 0.248 nan 8.370 nan 0.000 0.426 242 R N 0.346 120.762 120.500 -0.140 0.000 2.738 242 R HA 0.242 4.582 4.340 -0.000 0.000 0.280 242 R C 1.214 177.534 176.300 0.035 0.000 1.456 242 R CA -0.381 55.675 56.100 -0.073 0.000 1.612 242 R CB 0.234 30.525 30.300 -0.014 0.000 1.286 242 R HN 0.110 nan 8.270 nan 0.000 0.660 243 V N 1.302 121.209 119.914 -0.012 0.000 2.490 243 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 243 V C 2.374 178.429 176.094 -0.064 0.000 1.061 243 V CA 2.111 64.409 62.300 -0.002 0.000 1.064 243 V CB -0.339 31.485 31.823 0.002 0.000 0.670 243 V HN 0.485 nan 8.190 nan 0.000 0.461 244 K N -0.945 119.380 120.400 -0.125 0.000 2.360 244 K HA -0.183 4.136 4.320 -0.000 0.000 0.201 244 K C 1.781 178.103 176.600 -0.463 0.000 1.046 244 K CA 1.741 57.863 56.287 -0.275 0.000 0.945 244 K CB -0.331 31.976 32.500 -0.321 0.000 0.750 244 K HN 0.480 nan 8.250 nan 0.000 0.464 245 Y N -0.445 119.743 120.300 -0.186 0.000 2.265 245 Y HA 0.205 4.754 4.550 -0.001 0.000 0.290 245 Y C 0.402 175.874 175.900 -0.713 0.000 1.137 245 Y CA 0.291 58.167 58.100 -0.372 0.000 1.147 245 Y CB 0.365 38.736 38.460 -0.148 0.000 1.104 245 Y HN -0.117 nan 8.280 nan 0.000 0.514 246 Y N -0.825 119.579 120.300 0.173 0.000 2.581 246 Y HA 0.370 4.920 4.550 -0.000 0.000 0.337 246 Y C -2.578 173.368 175.900 0.077 0.000 1.108 246 Y CA -2.826 55.335 58.100 0.102 0.000 1.033 246 Y CB 1.515 40.035 38.460 0.100 0.000 1.318 246 Y HN -0.217 nan 8.280 nan 0.000 0.459 247 P HA 0.066 nan 4.420 nan 0.000 0.272 247 P C -0.272 177.135 177.300 0.178 0.000 1.223 247 P CA 0.024 63.220 63.100 0.160 0.000 0.784 247 P CB 1.298 33.075 31.700 0.128 0.000 0.923 248 D N 0.789 121.304 120.400 0.192 0.000 2.172 248 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 248 D C 1.987 178.435 176.300 0.246 0.000 0.999 248 D CA 2.098 56.277 54.000 0.299 0.000 0.856 248 D CB -0.580 40.441 40.800 0.369 0.000 0.934 248 D HN 0.461 nan 8.370 nan 0.000 0.453 249 S N -0.042 115.739 115.700 0.134 0.000 2.399 249 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 249 S C 1.928 176.555 174.600 0.044 0.000 1.022 249 S CA 0.558 58.794 58.200 0.059 0.000 0.983 249 S CB -0.473 62.749 63.200 0.038 0.000 0.803 249 S HN 0.202 nan 8.310 nan 0.000 0.480 250 L N 1.032 122.293 121.223 0.063 0.000 2.027 250 L HA 0.171 4.510 4.340 -0.000 0.000 0.206 250 L C 2.284 179.147 176.870 -0.012 0.000 1.074 250 L CA 1.470 56.315 54.840 0.009 0.000 0.745 250 L CB -1.090 40.972 42.059 0.005 0.000 0.898 250 L HN 0.385 nan 8.230 nan 0.000 0.433 251 L N 0.110 121.356 121.223 0.037 0.000 1.989 251 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 251 L C 2.538 179.423 176.870 0.025 0.000 1.071 251 L CA 2.272 57.114 54.840 0.004 0.000 0.749 251 L CB -1.324 40.777 42.059 0.070 0.000 0.890 251 L HN 0.305 nan 8.230 nan 0.000 0.431 252 A N -0.738 122.135 122.820 0.088 0.000 1.892 252 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 252 A C 2.175 179.721 177.584 -0.063 0.000 1.188 252 A CA 2.123 54.116 52.037 -0.073 0.000 0.631 252 A CB -0.781 18.091 19.000 -0.214 0.000 0.822 252 A HN 0.653 nan 8.150 nan 0.000 0.447 253 E N -0.384 119.791 120.200 -0.042 0.000 2.106 253 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 253 E C 1.767 178.362 176.600 -0.008 0.000 0.984 253 E CA 0.985 57.367 56.400 -0.030 0.000 0.806 253 E CB -0.203 29.476 29.700 -0.035 0.000 0.750 253 E HN 0.547 nan 8.360 nan 0.000 0.458 254 N N 0.896 119.578 118.700 -0.029 0.000 2.188 254 N HA -0.099 4.640 4.740 -0.000 0.000 0.184 254 N C 1.876 177.439 175.510 0.089 0.000 1.018 254 N CA 0.821 53.881 53.050 0.017 0.000 0.858 254 N CB -0.100 38.398 38.487 0.019 0.000 0.989 254 N HN 0.188 nan 8.380 nan 0.000 0.426 255 I N 0.946 121.500 120.570 -0.027 0.000 2.226 255 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 255 I C 2.342 178.485 176.117 0.044 0.000 1.100 255 I CA 0.956 62.251 61.300 -0.009 0.000 1.374 255 I CB -0.091 37.875 38.000 -0.057 0.000 1.057 255 I HN 0.038 nan 8.210 nan 0.000 0.413 256 K N 1.031 121.444 120.400 0.023 0.000 2.032 256 K HA -0.290 4.030 4.320 -0.000 0.000 0.209 256 K C 2.175 178.802 176.600 0.044 0.000 1.048 256 K CA 1.899 58.197 56.287 0.019 0.000 0.927 256 K CB -0.921 31.580 32.500 0.001 0.000 0.712 256 K HN 0.293 nan 8.250 nan 0.000 0.441 257 Y N 0.928 121.212 120.300 -0.027 0.000 2.081 257 Y HA -0.242 4.307 4.550 -0.000 0.000 0.280 257 Y C 1.738 177.645 175.900 0.011 0.000 1.163 257 Y CA 2.290 60.374 58.100 -0.026 0.000 1.135 257 Y CB -0.317 38.100 38.460 -0.072 0.000 0.970 257 Y HN 0.071 nan 8.280 nan 0.000 0.498 258 L N -1.251 120.022 121.223 0.084 0.000 2.046 258 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 258 L C 2.373 179.218 176.870 -0.041 0.000 1.077 258 L CA 1.228 56.089 54.840 0.035 0.000 0.747 258 L CB -0.850 41.327 42.059 0.197 0.000 0.896 258 L HN 0.153 nan 8.230 nan 0.000 0.432 259 V N -0.107 119.801 119.914 -0.009 0.000 2.287 259 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 259 V C 2.115 178.172 176.094 -0.061 0.000 1.053 259 V CA 2.015 64.306 62.300 -0.014 0.000 1.027 259 V CB -0.578 31.247 31.823 0.002 0.000 0.646 259 V HN 0.437 nan 8.190 nan 0.000 0.447 260 D N -0.105 120.231 120.400 -0.106 0.000 2.182 260 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 260 D C 1.986 178.183 176.300 -0.170 0.000 0.986 260 D CA 0.965 54.887 54.000 -0.130 0.000 0.847 260 D CB -0.222 40.493 40.800 -0.141 0.000 0.942 260 D HN 0.303 nan 8.370 nan 0.000 0.467 261 K N -0.415 119.831 120.400 -0.256 0.000 2.487 261 K HA 0.181 4.500 4.320 -0.000 0.000 0.192 261 K C 1.179 177.720 176.600 -0.099 0.000 1.027 261 K CA 0.449 56.605 56.287 -0.219 0.000 1.054 261 K CB 0.402 32.709 32.500 -0.322 0.000 0.824 261 K HN 0.201 nan 8.250 nan 0.000 0.510 262 G N 1.124 109.887 108.800 -0.063 0.000 2.132 262 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 262 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 262 G C 0.428 175.344 174.900 0.028 0.000 0.989 262 G CA 0.025 45.117 45.100 -0.013 0.000 0.676 262 G HN 0.327 nan 8.290 nan 0.000 0.522 263 L N 0.841 122.085 121.223 0.035 0.000 2.818 263 L HA 0.179 4.518 4.340 -0.000 0.000 0.243 263 L C 2.551 179.512 176.870 0.151 0.000 1.185 263 L CA 0.625 55.530 54.840 0.109 0.000 0.988 263 L CB 0.083 42.179 42.059 0.062 0.000 1.292 263 L HN 0.584 nan 8.230 nan 0.000 0.519 264 Q N 0.202 120.057 119.800 0.092 0.000 2.364 264 Q HA -0.150 4.189 4.340 -0.000 0.000 0.209 264 Q C 1.136 177.162 176.000 0.043 0.000 0.977 264 Q CA 0.933 56.779 55.803 0.072 0.000 0.885 264 Q CB -0.055 28.712 28.738 0.048 0.000 0.941 264 Q HN 0.276 nan 8.270 nan 0.000 0.464 265 K N 0.369 120.777 120.400 0.015 0.000 2.525 265 K HA -0.014 4.306 4.320 -0.000 0.000 0.192 265 K C 0.401 176.806 176.600 -0.324 0.000 1.029 265 K CA 0.481 56.682 56.287 -0.144 0.000 1.029 265 K CB 0.208 32.584 32.500 -0.207 0.000 0.814 265 K HN 0.485 nan 8.250 nan 0.000 0.503 266 H N -0.351 118.710 119.070 -0.014 0.000 2.472 266 H HA 0.327 4.883 4.556 -0.001 0.000 0.287 266 H C -0.257 175.033 175.328 -0.064 0.000 1.112 266 H CA -0.130 55.892 56.048 -0.043 0.000 1.021 266 H CB 0.360 30.096 29.762 -0.042 0.000 1.635 266 H HN -0.023 nan 8.280 nan 0.000 0.559 267 I N 1.556 122.137 120.570 0.018 0.000 2.499 267 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 267 I C 0.077 176.188 176.117 -0.010 0.000 1.048 267 I CA -0.612 60.700 61.300 0.020 0.000 1.062 267 I CB 2.325 40.419 38.000 0.158 0.000 1.238 267 I HN 0.019 nan 8.210 nan 0.000 0.426 268 T N 3.764 118.285 114.554 -0.055 0.000 2.926 268 T HA 0.803 5.153 4.350 -0.000 0.000 0.289 268 T C -0.617 174.095 174.700 0.020 0.000 1.054 268 T CA -0.867 61.217 62.100 -0.027 0.000 1.015 268 T CB 2.104 70.936 68.868 -0.061 0.000 1.167 268 T HN 0.349 nan 8.240 nan 0.000 0.526 269 L N 1.002 122.242 121.223 0.027 0.000 2.301 269 L HA 0.848 5.188 4.340 -0.000 0.000 0.264 269 L C -0.307 176.564 176.870 0.002 0.000 1.016 269 L CA -0.849 54.015 54.840 0.041 0.000 0.821 269 L CB 2.323 44.413 42.059 0.052 0.000 1.346 269 L HN 1.179 nan 8.230 nan 0.000 0.429 270 S N 0.135 115.821 115.700 -0.023 0.000 2.595 270 S HA 0.433 4.903 4.470 -0.000 0.000 0.270 270 S C -0.596 173.963 174.600 -0.069 0.000 1.145 270 S CA -0.820 57.359 58.200 -0.036 0.000 0.825 270 S CB 1.434 64.620 63.200 -0.022 0.000 1.107 270 S HN 0.317 nan 8.310 nan 0.000 0.461 271 L N 1.145 122.329 121.223 -0.064 0.000 2.515 271 L HA 0.379 4.719 4.340 -0.000 0.000 0.223 271 L C 0.802 177.648 176.870 -0.040 0.000 1.079 271 L CA 1.397 56.196 54.840 -0.069 0.000 0.857 271 L CB -1.533 40.504 42.059 -0.036 0.000 1.050 271 L HN 1.149 nan 8.230 nan 0.000 0.476 272 D N 1.566 121.969 120.400 0.005 0.000 2.697 272 D HA -0.221 4.418 4.640 -0.000 0.000 0.235 272 D C 0.631 177.076 176.300 0.241 0.000 1.167 272 D CA 0.767 54.849 54.000 0.135 0.000 0.656 272 D CB -0.522 40.264 40.800 -0.022 0.000 1.025 272 D HN 0.302 nan 8.370 nan 0.000 0.419 273 A N 0.854 123.793 122.820 0.197 0.000 3.048 273 A HA 0.548 4.868 4.320 -0.000 0.000 0.264 273 A C 1.580 179.302 177.584 0.230 0.000 1.796 273 A CA 0.316 52.495 52.037 0.237 0.000 1.445 273 A CB -0.263 18.804 19.000 0.112 0.000 1.074 273 A HN 0.536 nan 8.150 nan 0.000 0.621 274 G N 0.442 109.383 108.800 0.235 0.000 3.434 274 G HA2 0.306 4.266 3.960 -0.000 0.000 0.258 274 G HA3 0.306 4.266 3.960 -0.000 0.000 0.258 274 G C 0.549 175.353 174.900 -0.159 0.000 1.128 274 G CA -0.336 44.733 45.100 -0.051 0.000 0.792 274 G HN 0.549 nan 8.290 nan 0.000 0.539 275 R N -0.683 119.566 120.500 -0.418 0.000 2.803 275 R HA 0.452 4.792 4.340 -0.000 0.000 0.276 275 R C 0.667 176.591 176.300 -0.627 0.000 0.978 275 R CA -0.899 54.716 56.100 -0.807 0.000 0.939 275 R CB 1.912 31.343 30.300 -1.449 0.000 1.179 275 R HN 0.050 nan 8.270 nan 0.000 0.472 276 I N 1.628 121.859 120.570 -0.563 0.000 2.454 276 I HA -0.199 3.970 4.170 -0.000 0.000 0.254 276 I C 0.945 176.920 176.117 -0.238 0.000 1.156 276 I CA 1.434 62.461 61.300 -0.456 0.000 1.433 276 I CB 0.250 38.032 38.000 -0.363 0.000 1.082 276 I HN 0.513 nan 8.210 nan 0.000 0.432 277 L N -0.045 121.015 121.223 -0.271 0.000 2.627 277 L HA -0.031 4.308 4.340 -0.000 0.000 0.232 277 L C 0.744 177.717 176.870 0.170 0.000 1.150 277 L CA -0.136 54.667 54.840 -0.062 0.000 0.917 277 L CB -0.311 41.702 42.059 -0.077 0.000 1.104 277 L HN 0.261 nan 8.230 nan 0.000 0.445 278 Y N -0.114 120.149 120.300 -0.062 0.000 2.468 278 Y HA 0.296 4.846 4.550 -0.000 0.000 0.268 278 Y C 0.680 176.604 175.900 0.039 0.000 1.177 278 Y CA -0.566 57.516 58.100 -0.030 0.000 1.265 278 Y CB -0.097 38.331 38.460 -0.054 0.000 1.103 278 Y HN 0.268 nan 8.280 nan 0.000 0.522 279 Q N -0.502 119.444 119.800 0.242 0.000 2.372 279 Q HA 0.335 4.675 4.340 -0.000 0.000 0.273 279 Q C 0.865 177.004 176.000 0.231 0.000 1.078 279 Q CA -0.675 55.287 55.803 0.265 0.000 0.806 279 Q CB 2.827 31.795 28.738 0.384 0.000 1.332 279 Q HN 0.070 nan 8.270 nan 0.000 0.435 280 R N 1.528 122.153 120.500 0.208 0.000 2.066 280 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 280 R C 1.119 177.496 176.300 0.128 0.000 1.131 280 R CA 1.664 57.855 56.100 0.151 0.000 0.955 280 R CB 0.190 30.592 30.300 0.170 0.000 0.851 280 R HN 0.639 nan 8.270 nan 0.000 0.432 281 N N -0.534 118.247 118.700 0.134 0.000 2.171 281 N HA -0.148 4.591 4.740 -0.000 0.000 0.184 281 N C 1.659 177.202 175.510 0.054 0.000 1.021 281 N CA 1.028 54.117 53.050 0.064 0.000 0.854 281 N CB -0.238 38.263 38.487 0.022 0.000 0.994 281 N HN 0.213 nan 8.380 nan 0.000 0.426 282 Y N 1.792 122.144 120.300 0.086 0.000 2.165 282 Y HA -0.139 4.411 4.550 -0.001 0.000 0.286 282 Y C 2.651 178.569 175.900 0.031 0.000 1.155 282 Y CA 1.388 59.524 58.100 0.060 0.000 1.164 282 Y CB -0.968 37.531 38.460 0.065 0.000 0.978 282 Y HN 0.066 nan 8.280 nan 0.000 0.513 283 G N -0.112 108.807 108.800 0.199 0.000 2.491 283 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 283 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 283 G C 1.632 176.572 174.900 0.066 0.000 1.180 283 G CA 1.205 46.363 45.100 0.097 0.000 0.774 283 G HN 0.251 nan 8.290 nan 0.000 0.562 284 L N 1.664 122.923 121.223 0.060 0.000 2.043 284 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 284 L C 3.364 180.257 176.870 0.039 0.000 1.075 284 L CA 2.394 57.256 54.840 0.037 0.000 0.752 284 L CB -1.475 40.603 42.059 0.031 0.000 0.891 284 L HN 0.523 nan 8.230 nan 0.000 0.432 285 T N -3.507 111.080 114.554 0.055 0.000 2.849 285 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 285 T C 1.466 176.199 174.700 0.055 0.000 1.066 285 T CA 0.893 63.027 62.100 0.056 0.000 1.130 285 T CB -0.185 68.731 68.868 0.080 0.000 0.864 285 T HN 0.114 nan 8.240 nan 0.000 0.481 286 K N 1.166 121.600 120.400 0.057 0.000 2.446 286 K HA 0.355 4.675 4.320 -0.000 0.000 0.203 286 K C 1.375 177.986 176.600 0.018 0.000 1.027 286 K CA 0.362 56.669 56.287 0.034 0.000 1.166 286 K CB -0.141 32.374 32.500 0.025 0.000 0.869 286 K HN 0.579 nan 8.250 nan 0.000 0.504 287 G N 1.884 110.695 108.800 0.018 0.000 2.221 287 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 287 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 287 G C -0.325 174.576 174.900 0.001 0.000 1.041 287 G CA 0.403 45.509 45.100 0.009 0.000 0.807 287 G HN 0.322 nan 8.290 nan 0.000 0.502 288 K N -0.649 119.751 120.400 0.000 0.000 2.426 288 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 288 K C -0.043 176.541 176.600 -0.028 0.000 0.941 288 K CA -0.735 55.543 56.287 -0.015 0.000 0.808 288 K CB 1.791 34.281 32.500 -0.016 0.000 1.265 288 K HN 0.182 nan 8.250 nan 0.000 0.432 289 Q N 2.124 121.890 119.800 -0.057 0.000 2.296 289 Q HA 0.276 4.616 4.340 -0.000 0.000 0.257 289 Q C -1.120 174.777 176.000 -0.172 0.000 0.942 289 Q CA -0.167 55.574 55.803 -0.102 0.000 0.939 289 Q CB 0.851 29.520 28.738 -0.115 0.000 1.198 289 Q HN 0.767 nan 8.270 nan 0.000 0.429 290 T N 0.157 114.598 114.554 -0.189 0.000 2.883 290 T HA 0.559 4.909 4.350 -0.000 0.000 0.301 290 T C -0.629 173.921 174.700 -0.251 0.000 1.158 290 T CA -0.704 61.268 62.100 -0.213 0.000 1.007 290 T CB 0.638 69.489 68.868 -0.029 0.000 1.186 290 T HN 0.278 nan 8.240 nan 0.000 0.499 291 F N 0.409 120.373 119.950 0.023 0.000 2.370 291 F HA 0.791 5.317 4.527 -0.000 0.000 0.324 291 F C 1.263 177.091 175.800 0.046 0.000 1.116 291 F CA 0.260 58.280 58.000 0.033 0.000 1.123 291 F CB 1.300 40.232 39.000 -0.114 0.000 1.238 291 F HN 1.102 nan 8.300 nan 0.000 0.536 292 G N 0.283 109.291 108.800 0.347 0.000 3.039 292 G HA2 0.345 4.305 3.960 -0.000 0.000 0.202 292 G HA3 0.345 4.305 3.960 -0.000 0.000 0.202 292 G C 0.021 175.091 174.900 0.282 0.000 1.151 292 G CA -0.565 44.691 45.100 0.259 0.000 0.836 292 G HN 0.397 nan 8.290 nan 0.000 0.598 293 L N 1.283 122.671 121.223 0.275 0.000 2.079 293 L HA 0.047 4.387 4.340 -0.000 0.000 0.210 293 L C 3.353 180.499 176.870 0.460 0.000 1.081 293 L CA 2.404 57.438 54.840 0.324 0.000 0.752 293 L CB -1.206 41.039 42.059 0.311 0.000 0.896 293 L HN 0.588 nan 8.230 nan 0.000 0.433 294 A N -1.726 121.356 122.820 0.437 0.000 1.978 294 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 294 A C 2.300 180.126 177.584 0.404 0.000 1.170 294 A CA 1.510 53.810 52.037 0.438 0.000 0.636 294 A CB -1.087 18.104 19.000 0.319 0.000 0.810 294 A HN 0.499 nan 8.150 nan 0.000 0.448 295 Y N -0.095 120.329 120.300 0.206 0.000 2.173 295 Y HA -0.288 4.261 4.550 -0.000 0.000 0.282 295 Y C 2.021 177.956 175.900 0.059 0.000 1.192 295 Y CA 1.875 60.005 58.100 0.051 0.000 1.176 295 Y CB -0.243 38.207 38.460 -0.016 0.000 0.969 295 Y HN 0.313 nan 8.280 nan 0.000 0.519 296 L N -0.714 120.628 121.223 0.198 0.000 2.043 296 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 296 L C 1.707 178.463 176.870 -0.191 0.000 1.075 296 L CA 2.063 56.881 54.840 -0.037 0.000 0.752 296 L CB -0.829 41.104 42.059 -0.211 0.000 0.891 296 L HN 0.249 nan 8.230 nan 0.000 0.432 297 F N -1.224 118.755 119.950 0.048 0.000 2.437 297 F HA 0.041 4.567 4.527 -0.001 0.000 0.288 297 F C 2.181 177.951 175.800 -0.050 0.000 1.085 297 F CA 0.529 58.533 58.000 0.007 0.000 1.430 297 F CB -0.473 38.534 39.000 0.011 0.000 1.120 297 F HN 0.025 nan 8.300 nan 0.000 0.556 298 D N -0.202 120.268 120.400 0.116 0.000 2.178 298 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 298 D C 2.157 178.360 176.300 -0.162 0.000 0.974 298 D CA 1.054 55.051 54.000 -0.005 0.000 0.841 298 D CB 0.073 40.880 40.800 0.012 0.000 0.953 298 D HN 0.163 nan 8.370 nan 0.000 0.478 299 R N -1.463 118.823 120.500 -0.356 0.000 2.493 299 R HA 0.139 4.479 4.340 -0.000 0.000 0.177 299 R C 1.928 178.002 176.300 -0.375 0.000 0.861 299 R CA -0.161 55.629 56.100 -0.516 0.000 1.083 299 R CB -0.821 28.805 30.300 -1.124 0.000 1.328 299 R HN 0.125 nan 8.270 nan 0.000 0.615 300 F N 2.297 121.953 119.950 -0.490 0.000 2.163 300 F HA 0.065 4.591 4.527 -0.000 0.000 0.297 300 F C 2.095 177.790 175.800 -0.176 0.000 1.094 300 F CA 1.192 59.032 58.000 -0.267 0.000 1.290 300 F CB -0.129 38.778 39.000 -0.155 0.000 1.017 300 F HN -0.148 nan 8.300 nan 0.000 0.483 301 L N 0.195 121.336 121.223 -0.138 0.000 2.046 301 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 301 L C -0.555 176.203 176.870 -0.187 0.000 1.077 301 L CA 1.128 55.870 54.840 -0.164 0.000 0.747 301 L CB -2.090 39.915 42.059 -0.090 0.000 0.896 301 L HN 0.098 nan 8.230 nan 0.000 0.432 302 P HA -0.192 nan 4.420 nan 0.000 0.216 302 P C 1.767 178.953 177.300 -0.190 0.000 1.150 302 P CA 1.074 64.091 63.100 -0.138 0.000 0.837 302 P CB 0.074 31.706 31.700 -0.112 0.000 0.786 303 L N -1.237 119.815 121.223 -0.283 0.000 2.046 303 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 303 L C 2.001 178.659 176.870 -0.354 0.000 1.077 303 L CA 1.790 56.440 54.840 -0.317 0.000 0.747 303 L CB -1.413 40.411 42.059 -0.392 0.000 0.896 303 L HN -0.148 nan 8.230 nan 0.000 0.432 304 L N -0.175 120.765 121.223 -0.472 0.000 2.012 304 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 304 L C 2.529 179.289 176.870 -0.183 0.000 1.073 304 L CA 1.845 56.482 54.840 -0.338 0.000 0.748 304 L CB -1.045 40.825 42.059 -0.315 0.000 0.891 304 L HN 0.300 nan 8.230 nan 0.000 0.431 305 K N -1.064 119.246 120.400 -0.149 0.000 2.002 305 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 305 K C 2.059 178.606 176.600 -0.088 0.000 1.048 305 K CA 1.591 57.823 56.287 -0.092 0.000 0.930 305 K CB -0.303 32.155 32.500 -0.069 0.000 0.714 305 K HN 0.352 nan 8.250 nan 0.000 0.438 306 Q N 1.072 120.809 119.800 -0.104 0.000 2.133 306 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 306 Q C 1.842 177.796 176.000 -0.077 0.000 0.991 306 Q CA 2.162 57.914 55.803 -0.085 0.000 0.867 306 Q CB -0.047 28.636 28.738 -0.093 0.000 0.911 306 Q HN 0.343 nan 8.270 nan 0.000 0.417 307 V N -3.851 116.005 119.914 -0.097 0.000 3.461 307 V HA 0.327 4.446 4.120 -0.000 0.000 0.267 307 V C 1.073 177.133 176.094 -0.056 0.000 1.186 307 V CA 0.893 63.148 62.300 -0.075 0.000 1.154 307 V CB -0.013 31.757 31.823 -0.087 0.000 0.802 307 V HN 0.474 nan 8.190 nan 0.000 0.474 308 G N -0.316 108.449 108.800 -0.058 0.000 2.143 308 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.175 308 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.175 308 G C -0.109 174.769 174.900 -0.036 0.000 1.004 308 G CA -0.195 44.880 45.100 -0.041 0.000 0.671 308 G HN 0.673 nan 8.290 nan 0.000 0.512 309 V N 2.323 122.209 119.914 -0.047 0.000 2.508 309 V HA 0.503 4.622 4.120 -0.000 0.000 0.281 309 V C 1.440 177.522 176.094 -0.020 0.000 1.041 309 V CA 0.257 62.538 62.300 -0.033 0.000 1.016 309 V CB 1.200 32.998 31.823 -0.042 0.000 0.984 309 V HN 1.018 nan 8.190 nan 0.000 0.478 310 S N 4.679 120.375 115.700 -0.006 0.000 2.584 310 S HA 0.113 4.582 4.470 -0.000 0.000 0.270 310 S C 1.167 175.777 174.600 0.016 0.000 1.346 310 S CA -0.018 58.182 58.200 0.001 0.000 1.018 310 S CB 0.555 63.758 63.200 0.005 0.000 0.899 310 S HN 0.870 nan 8.310 nan 0.000 0.542 311 K N 0.876 121.286 120.400 0.017 0.000 2.209 311 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 311 K C 1.343 177.988 176.600 0.075 0.000 1.048 311 K CA 1.643 57.952 56.287 0.037 0.000 0.940 311 K CB -0.306 32.203 32.500 0.016 0.000 0.729 311 K HN 0.634 nan 8.250 nan 0.000 0.451 312 E N 1.429 121.661 120.200 0.054 0.000 2.047 312 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 312 E C 2.140 178.814 176.600 0.123 0.000 0.987 312 E CA 1.518 57.969 56.400 0.086 0.000 0.799 312 E CB -0.275 29.451 29.700 0.043 0.000 0.752 312 E HN 0.482 nan 8.360 nan 0.000 0.449 313 A N 0.646 123.512 122.820 0.077 0.000 1.902 313 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 313 A C 2.234 179.863 177.584 0.076 0.000 1.181 313 A CA 1.181 53.258 52.037 0.066 0.000 0.623 313 A CB -0.632 18.392 19.000 0.040 0.000 0.818 313 A HN 0.198 nan 8.150 nan 0.000 0.443 314 I N -2.119 118.501 120.570 0.082 0.000 2.315 314 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 314 I C 2.321 178.504 176.117 0.109 0.000 1.117 314 I CA 1.303 62.650 61.300 0.078 0.000 1.404 314 I CB -0.287 37.752 38.000 0.063 0.000 1.071 314 I HN 0.428 nan 8.210 nan 0.000 0.419 315 F N 2.095 122.055 119.950 0.017 0.000 2.134 315 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 315 F C 2.126 177.937 175.800 0.020 0.000 1.097 315 F CA 1.751 59.764 58.000 0.022 0.000 1.264 315 F CB -0.277 38.733 39.000 0.017 0.000 1.001 315 F HN 0.084 nan 8.300 nan 0.000 0.479 316 D N 0.632 121.089 120.400 0.095 0.000 2.092 316 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 316 D C 2.446 178.705 176.300 -0.068 0.000 0.994 316 D CA 2.038 56.037 54.000 -0.003 0.000 0.828 316 D CB -0.606 40.220 40.800 0.043 0.000 0.963 316 D HN 0.331 nan 8.370 nan 0.000 0.450 317 I N 0.411 120.968 120.570 -0.021 0.000 2.151 317 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 317 I C 2.331 178.419 176.117 -0.049 0.000 1.080 317 I CA 0.967 62.259 61.300 -0.014 0.000 1.339 317 I CB -0.124 37.897 38.000 0.036 0.000 1.039 317 I HN 0.000 nan 8.210 nan 0.000 0.409 318 L N -1.136 120.035 121.223 -0.086 0.000 2.307 318 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 318 L C 1.900 178.677 176.870 -0.155 0.000 1.099 318 L CA 0.397 55.185 54.840 -0.086 0.000 0.816 318 L CB -0.018 42.006 42.059 -0.058 0.000 0.952 318 L HN 0.078 nan 8.230 nan 0.000 0.455 319 V N -1.766 117.949 119.914 -0.331 0.000 3.278 319 V HA 0.074 4.194 4.120 -0.000 0.000 0.215 319 V C 1.728 177.639 176.094 -0.304 0.000 1.287 319 V CA 0.266 62.314 62.300 -0.421 0.000 1.302 319 V CB -0.213 31.027 31.823 -0.973 0.000 1.228 319 V HN 0.171 nan 8.190 nan 0.000 0.523 320 N N 1.478 119.977 118.700 -0.335 0.000 2.084 320 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 320 N C 1.524 176.977 175.510 -0.095 0.000 1.030 320 N CA 1.996 54.966 53.050 -0.134 0.000 0.849 320 N CB -0.524 37.944 38.487 -0.032 0.000 1.012 320 N HN 0.585 nan 8.380 nan 0.000 0.423 321 N N 0.457 119.094 118.700 -0.104 0.000 2.142 321 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 321 N C -1.146 174.313 175.510 -0.085 0.000 1.023 321 N CA 0.828 53.819 53.050 -0.099 0.000 0.852 321 N CB -0.580 37.848 38.487 -0.098 0.000 0.998 321 N HN 0.260 nan 8.380 nan 0.000 0.424 322 P HA -0.154 nan 4.420 nan 0.000 0.218 322 P C 1.051 178.329 177.300 -0.038 0.000 1.149 322 P CA 1.176 64.246 63.100 -0.049 0.000 0.817 322 P CB 0.072 31.753 31.700 -0.031 0.000 0.785 323 K N -0.052 120.322 120.400 -0.043 0.000 2.147 323 K HA -0.162 4.157 4.320 -0.000 0.000 0.205 323 K C 2.279 178.862 176.600 -0.028 0.000 1.049 323 K CA 1.073 57.345 56.287 -0.024 0.000 0.936 323 K CB -0.089 32.398 32.500 -0.022 0.000 0.722 323 K HN -0.106 nan 8.250 nan 0.000 0.446 324 R N 0.340 120.813 120.500 -0.046 0.000 2.052 324 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 324 R C 2.178 178.442 176.300 -0.061 0.000 1.149 324 R CA 1.462 57.529 56.100 -0.054 0.000 0.962 324 R CB -0.139 30.118 30.300 -0.072 0.000 0.856 324 R HN 0.200 nan 8.270 nan 0.000 0.433 325 V N -0.832 119.041 119.914 -0.069 0.000 2.809 325 V HA -0.037 4.082 4.120 -0.000 0.000 0.256 325 V C 1.898 177.950 176.094 -0.070 0.000 1.080 325 V CA 1.302 63.557 62.300 -0.075 0.000 1.102 325 V CB -0.425 31.350 31.823 -0.080 0.000 0.705 325 V HN 0.231 nan 8.190 nan 0.000 0.475 326 L N 0.778 121.974 121.223 -0.044 0.000 2.567 326 L HA 0.473 4.812 4.340 -0.000 0.000 0.225 326 L C 1.610 178.487 176.870 0.012 0.000 1.119 326 L CA 0.352 55.182 54.840 -0.015 0.000 0.871 326 L CB -0.341 41.728 42.059 0.017 0.000 1.036 326 L HN 0.356 nan 8.230 nan 0.000 0.459 327 A N 0.161 122.967 122.820 -0.024 0.000 2.450 327 A HA 0.227 4.547 4.320 -0.000 0.000 0.255 327 A C -0.396 177.140 177.584 -0.081 0.000 1.096 327 A CA -0.283 51.729 52.037 -0.042 0.000 0.778 327 A CB -0.225 18.740 19.000 -0.059 0.000 1.031 327 A HN 0.052 nan 8.150 nan 0.000 0.494 328 F N 1.881 121.555 119.950 -0.460 0.000 2.572 328 F HA 0.093 4.620 4.527 -0.001 0.000 0.370 328 F C 0.944 176.556 175.800 -0.314 0.000 1.103 328 F CA 0.622 58.342 58.000 -0.467 0.000 1.286 328 F CB 0.408 38.868 39.000 -0.901 0.000 1.105 328 F HN 0.573 nan 8.300 nan 0.000 0.583 329 D N 2.179 122.507 120.400 -0.120 0.000 2.377 329 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 329 D C 0.049 176.365 176.300 0.026 0.000 1.196 329 D CA -0.254 53.715 54.000 -0.052 0.000 0.962 329 D CB 0.535 41.295 40.800 -0.066 0.000 1.127 329 D HN 0.302 nan 8.370 nan 0.000 0.471 330 E N 0.634 120.859 120.200 0.042 0.000 2.415 330 E HA 0.028 4.377 4.350 -0.000 0.000 0.262 330 E C -0.067 176.580 176.600 0.077 0.000 1.038 330 E CA 0.211 56.658 56.400 0.078 0.000 0.921 330 E CB 0.348 30.084 29.700 0.061 0.000 0.950 330 E HN 0.177 nan 8.360 nan 0.000 0.438 331 K N 2.481 122.942 120.400 0.103 0.000 2.355 331 K HA 0.206 4.526 4.320 -0.000 0.000 0.270 331 K C 0.448 177.090 176.600 0.071 0.000 1.003 331 K CA 0.224 56.566 56.287 0.093 0.000 0.957 331 K CB 0.738 33.302 32.500 0.107 0.000 0.939 331 K HN 0.258 nan 8.250 nan 0.000 0.482 332 R N 1.036 121.578 120.500 0.069 0.000 2.888 332 R HA 0.300 4.640 4.340 -0.000 0.000 0.264 332 R C -0.603 175.749 176.300 0.087 0.000 1.045 332 R CA -1.076 55.066 56.100 0.070 0.000 0.962 332 R CB 1.318 31.658 30.300 0.067 0.000 1.210 332 R HN 0.582 nan 8.270 nan 0.000 0.479 333 N N 1.152 119.902 118.700 0.082 0.000 2.518 333 N HA 0.118 4.857 4.740 -0.000 0.000 0.283 333 N C -0.977 174.620 175.510 0.146 0.000 1.119 333 N CA -0.050 53.060 53.050 0.100 0.000 0.983 333 N CB 0.835 39.358 38.487 0.058 0.000 1.139 333 N HN 0.279 nan 8.380 nan 0.000 0.465 334 F N 1.638 121.601 119.950 0.021 0.000 2.410 334 F HA 0.177 4.704 4.527 -0.000 0.000 0.348 334 F C 0.007 175.823 175.800 0.027 0.000 1.106 334 F CA -0.816 57.199 58.000 0.024 0.000 1.163 334 F CB 0.580 39.591 39.000 0.018 0.000 1.129 334 F HN 0.291 nan 8.300 nan 0.000 0.516 335 D N 8.511 128.498 120.400 -0.688 0.000 2.462 335 D HA 0.373 5.013 4.640 -0.000 0.000 0.245 335 D C -2.062 173.707 176.300 -0.885 0.000 1.122 335 D CA -2.544 51.085 54.000 -0.617 0.000 0.864 335 D CB 1.993 42.632 40.800 -0.269 0.000 1.098 335 D HN 0.210 nan 8.370 nan 0.000 0.541 336 P HA -0.099 nan 4.420 nan 0.000 0.217 336 P C 1.434 178.601 177.300 -0.222 0.000 1.148 336 P CA 0.899 63.713 63.100 -0.477 0.000 0.828 336 P CB 0.240 31.834 31.700 -0.177 0.000 0.783 337 L N -1.525 119.581 121.223 -0.193 0.000 2.551 337 L HA -0.035 4.304 4.340 -0.000 0.000 0.228 337 L C 1.840 178.653 176.870 -0.095 0.000 1.153 337 L CA 0.850 55.625 54.840 -0.109 0.000 0.851 337 L CB -0.579 41.428 42.059 -0.087 0.000 0.959 337 L HN -0.092 nan 8.230 nan 0.000 0.451 338 K N -0.015 120.311 120.400 -0.124 0.000 2.393 338 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 338 K C 0.461 177.040 176.600 -0.036 0.000 1.026 338 K CA 0.090 56.333 56.287 -0.074 0.000 1.064 338 K CB 0.150 32.605 32.500 -0.075 0.000 0.833 338 K HN 0.044 nan 8.250 nan 0.000 0.521 339 V N 3.392 123.290 119.914 -0.027 0.000 2.585 339 V HA -0.034 4.086 4.120 -0.000 0.000 0.296 339 V C 0.946 176.997 176.094 -0.071 0.000 1.035 339 V CA -0.345 61.947 62.300 -0.013 0.000 1.084 339 V CB 0.737 32.583 31.823 0.038 0.000 0.953 339 V HN 0.308 nan 8.190 nan 0.000 0.483 340 S N 4.746 120.385 115.700 -0.102 0.000 2.576 340 S HA 0.133 4.603 4.470 -0.000 0.000 0.272 340 S C 0.896 175.437 174.600 -0.098 0.000 1.352 340 S CA -0.272 57.876 58.200 -0.087 0.000 1.021 340 S CB 0.539 63.692 63.200 -0.078 0.000 0.887 340 S HN 0.686 nan 8.310 nan 0.000 0.542 341 K N 0.744 121.103 120.400 -0.068 0.000 2.097 341 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 341 K C 2.243 178.800 176.600 -0.072 0.000 1.050 341 K CA 1.467 57.717 56.287 -0.062 0.000 0.938 341 K CB -0.237 32.237 32.500 -0.043 0.000 0.718 341 K HN 0.873 nan 8.250 nan 0.000 0.442 342 E N 0.894 121.054 120.200 -0.066 0.000 2.085 342 E HA -0.186 4.163 4.350 -0.000 0.000 0.194 342 E C 1.818 178.350 176.600 -0.113 0.000 0.994 342 E CA 1.151 57.516 56.400 -0.058 0.000 0.801 342 E CB 0.159 29.848 29.700 -0.020 0.000 0.743 342 E HN 0.008 nan 8.360 nan 0.000 0.453 343 V N 1.052 120.857 119.914 -0.183 0.000 2.379 343 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 343 V C 2.424 178.356 176.094 -0.271 0.000 1.044 343 V CA 1.355 63.450 62.300 -0.342 0.000 1.036 343 V CB -0.378 31.084 31.823 -0.602 0.000 0.664 343 V HN 0.351 nan 8.190 nan 0.000 0.453 344 L N -0.117 120.994 121.223 -0.188 0.000 2.046 344 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 344 L C 2.656 179.475 176.870 -0.085 0.000 1.077 344 L CA 1.909 56.683 54.840 -0.109 0.000 0.747 344 L CB -0.538 41.477 42.059 -0.073 0.000 0.896 344 L HN 0.382 nan 8.230 nan 0.000 0.432 345 E N 0.589 120.739 120.200 -0.084 0.000 2.047 345 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 345 E C 2.006 178.564 176.600 -0.070 0.000 0.987 345 E CA 1.088 57.450 56.400 -0.062 0.000 0.799 345 E CB -0.299 29.372 29.700 -0.050 0.000 0.752 345 E HN 0.203 nan 8.360 nan 0.000 0.449 346 L N 1.064 122.226 121.223 -0.101 0.000 2.043 346 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 346 L C 1.941 178.752 176.870 -0.099 0.000 1.075 346 L CA 2.019 56.790 54.840 -0.114 0.000 0.752 346 L CB -0.429 41.511 42.059 -0.198 0.000 0.891 346 L HN 0.052 nan 8.230 nan 0.000 0.432 347 K N -0.727 119.614 120.400 -0.099 0.000 2.097 347 K HA -0.234 4.085 4.320 -0.000 0.000 0.206 347 K C 2.190 178.766 176.600 -0.040 0.000 1.049 347 K CA 1.637 57.891 56.287 -0.055 0.000 0.933 347 K CB -0.192 32.295 32.500 -0.020 0.000 0.717 347 K HN 0.306 nan 8.250 nan 0.000 0.442 348 K N 1.593 121.969 120.400 -0.040 0.000 2.002 348 K HA -0.200 4.119 4.320 -0.000 0.000 0.209 348 K C 1.798 178.380 176.600 -0.029 0.000 1.048 348 K CA 1.667 57.937 56.287 -0.029 0.000 0.930 348 K CB 0.060 32.543 32.500 -0.027 0.000 0.714 348 K HN 0.123 nan 8.250 nan 0.000 0.438 349 E N 0.262 120.441 120.200 -0.035 0.000 2.160 349 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 349 E C 1.535 178.118 176.600 -0.029 0.000 0.991 349 E CA 0.999 57.381 56.400 -0.030 0.000 0.810 349 E CB 0.017 29.698 29.700 -0.031 0.000 0.742 349 E HN 0.365 nan 8.360 nan 0.000 0.466 350 L N 0.743 121.944 121.223 -0.037 0.000 2.629 350 L HA 0.093 4.433 4.340 -0.000 0.000 0.230 350 L C -0.157 176.692 176.870 -0.034 0.000 1.151 350 L CA -0.279 54.539 54.840 -0.037 0.000 0.924 350 L CB -0.143 41.888 42.059 -0.046 0.000 1.137 350 L HN 0.067 nan 8.230 nan 0.000 0.457 351 N N 0.785 119.468 118.700 -0.028 0.000 2.738 351 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 351 N C 0.201 175.694 175.510 -0.028 0.000 1.047 351 N CA 0.684 53.720 53.050 -0.024 0.000 0.707 351 N CB -1.440 37.034 38.487 -0.021 0.000 0.937 351 N HN 0.341 nan 8.380 nan 0.000 0.545 352 L N -0.801 120.405 121.223 -0.027 0.000 2.872 352 L HA 0.168 4.508 4.340 -0.000 0.000 0.245 352 L C 0.457 177.317 176.870 -0.016 0.000 1.211 352 L CA -0.194 54.629 54.840 -0.029 0.000 1.013 352 L CB -0.059 41.983 42.059 -0.029 0.000 1.326 352 L HN 0.251 nan 8.230 nan 0.000 0.525 353 N N 0.000 118.693 118.700 -0.011 0.000 1.763 353 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 353 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 353 N CB 0.000 38.490 38.487 0.005 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667