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 1w35_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETW 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.288 176.300 -0.020 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 10 V N 2.948 122.854 119.914 -0.013 0.000 2.470 10 V HA 0.252 4.371 4.120 -0.001 0.000 0.276 10 V C -1.485 174.605 176.094 -0.007 0.000 1.040 10 V CA -0.701 61.593 62.300 -0.011 0.000 1.008 10 V CB 0.618 32.442 31.823 0.002 0.000 0.990 10 V HN 0.461 nan 8.190 nan 0.000 0.477 11 P HA 0.306 nan 4.420 nan 0.000 0.271 11 P C -0.986 176.321 177.300 0.012 0.000 1.216 11 P CA 0.018 63.116 63.100 -0.002 0.000 0.771 11 P CB 1.363 33.064 31.700 0.002 0.000 0.864 12 V N 3.157 123.072 119.914 0.003 0.000 2.817 12 V HA 0.206 4.325 4.120 -0.001 0.000 0.303 12 V C -0.102 175.989 176.094 -0.004 0.000 1.151 12 V CA -0.877 61.428 62.300 0.007 0.000 0.929 12 V CB 1.597 33.424 31.823 0.006 0.000 1.030 12 V HN 0.653 nan 8.190 nan 0.000 0.427 13 N N 3.199 121.903 118.700 0.006 0.000 2.705 13 N HA -0.174 4.565 4.740 -0.001 0.000 0.255 13 N C 0.666 176.153 175.510 -0.039 0.000 1.008 13 N CA 0.646 53.697 53.050 0.001 0.000 0.742 13 N CB -0.548 37.936 38.487 -0.005 0.000 0.906 13 N HN 0.682 nan 8.380 nan 0.000 0.541 14 L N -1.565 119.629 121.223 -0.048 0.000 2.291 14 L HA -0.020 4.320 4.340 -0.001 0.000 0.214 14 L C 0.143 176.737 176.870 -0.460 0.000 1.120 14 L CA 1.140 55.855 54.840 -0.208 0.000 0.799 14 L CB -0.039 41.931 42.059 -0.147 0.000 0.925 14 L HN 0.237 nan 8.230 nan 0.000 0.446 15 Y N -1.093 119.210 120.300 0.006 0.000 2.492 15 Y HA 0.515 5.065 4.550 0.001 0.000 0.346 15 Y C -0.107 175.802 175.900 0.016 0.000 0.997 15 Y CA -1.034 57.083 58.100 0.028 0.000 1.025 15 Y CB 1.477 39.975 38.460 0.063 0.000 1.263 15 Y HN -0.174 nan 8.280 nan 0.000 0.454 16 R N 2.480 123.074 120.500 0.158 0.000 2.892 16 R HA 0.402 4.742 4.340 -0.001 0.000 0.265 16 R C -2.144 174.206 176.300 0.082 0.000 1.025 16 R CA -2.108 54.044 56.100 0.086 0.000 0.982 16 R CB 1.212 31.537 30.300 0.042 0.000 1.185 16 R HN 0.291 nan 8.270 nan 0.000 0.484 17 P HA -0.218 nan 4.420 nan 0.000 0.217 17 P C 0.499 177.816 177.300 0.028 0.000 1.148 17 P CA 1.317 64.434 63.100 0.030 0.000 0.828 17 P CB 0.087 31.795 31.700 0.013 0.000 0.783 18 N N -0.310 118.409 118.700 0.032 0.000 2.457 18 N HA -0.017 4.722 4.740 -0.001 0.000 0.180 18 N C 0.426 175.960 175.510 0.039 0.000 1.050 18 N CA 0.944 54.010 53.050 0.027 0.000 0.906 18 N CB -0.016 38.484 38.487 0.021 0.000 0.968 18 N HN 0.000 nan 8.380 nan 0.000 0.445 19 A N 1.176 124.036 122.820 0.067 0.000 3.422 19 A HA 0.349 4.668 4.320 -0.001 0.000 0.271 19 A C -2.705 174.981 177.584 0.170 0.000 1.104 19 A CA -0.981 51.114 52.037 0.096 0.000 0.899 19 A CB 0.689 19.748 19.000 0.098 0.000 1.309 19 A HN 0.111 nan 8.150 nan 0.000 0.580 20 P HA 0.264 nan 4.420 nan 0.000 0.272 20 P C -0.338 176.972 177.300 0.016 0.000 1.240 20 P CA -0.172 62.988 63.100 0.100 0.000 0.791 20 P CB 0.586 32.293 31.700 0.012 0.000 0.978 21 F N 1.846 121.565 119.950 -0.386 0.000 2.412 21 F HA 0.281 4.809 4.527 0.001 0.000 0.348 21 F C 0.058 175.668 175.800 -0.318 0.000 1.102 21 F CA -0.901 56.696 58.000 -0.672 0.000 1.196 21 F CB 0.170 38.396 39.000 -1.290 0.000 1.144 21 F HN 0.047 nan 8.300 nan 0.000 0.541 22 I N 6.603 126.481 120.570 -1.153 0.000 2.287 22 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 22 I C 0.755 176.156 176.117 -1.193 0.000 1.069 22 I CA -0.157 60.646 61.300 -0.828 0.000 1.237 22 I CB -0.194 37.529 38.000 -0.462 0.000 1.418 22 I HN 0.700 nan 8.210 nan 0.000 0.481 23 G N 5.518 113.879 108.800 -0.731 0.000 2.511 23 G HA2 0.525 4.484 3.960 -0.001 0.000 0.316 23 G HA3 0.525 4.484 3.960 -0.001 0.000 0.316 23 G C -0.648 174.217 174.900 -0.059 0.000 1.210 23 G CA -0.569 44.358 45.100 -0.287 0.000 0.969 23 G HN 0.509 nan 8.290 nan 0.000 0.492 24 K N -0.142 120.306 120.400 0.081 0.000 2.397 24 K HA 0.499 4.819 4.320 -0.001 0.000 0.253 24 K C -0.611 176.044 176.600 0.092 0.000 0.932 24 K CA -0.653 55.674 56.287 0.066 0.000 0.795 24 K CB 2.112 34.627 32.500 0.026 0.000 1.159 24 K HN 0.242 nan 8.250 nan 0.000 0.424 25 V N 6.320 126.245 119.914 0.018 0.000 2.585 25 V HA 0.018 4.137 4.120 -0.001 0.000 0.296 25 V C 1.248 177.261 176.094 -0.135 0.000 1.035 25 V CA 0.454 62.656 62.300 -0.164 0.000 1.084 25 V CB 0.758 32.446 31.823 -0.225 0.000 0.953 25 V HN 0.816 nan 8.190 nan 0.000 0.483 26 I N 2.795 123.260 120.570 -0.175 0.000 2.729 26 I HA 0.095 4.264 4.170 -0.001 0.000 0.256 26 I C 0.864 176.913 176.117 -0.115 0.000 1.115 26 I CA 0.699 61.940 61.300 -0.099 0.000 1.446 26 I CB 0.545 38.512 38.000 -0.055 0.000 1.176 26 I HN 0.771 nan 8.210 nan 0.000 0.446 27 S N -0.274 115.324 115.700 -0.170 0.000 2.579 27 S HA 0.416 4.886 4.470 -0.001 0.000 0.272 27 S C -0.820 173.662 174.600 -0.197 0.000 1.141 27 S CA -0.802 57.316 58.200 -0.136 0.000 0.843 27 S CB 2.196 65.359 63.200 -0.060 0.000 1.122 27 S HN 0.265 nan 8.310 nan 0.000 0.468 28 N N 0.638 119.249 118.700 -0.147 0.000 2.594 28 N HA 0.271 5.010 4.740 -0.001 0.000 0.280 28 N C -1.764 173.690 175.510 -0.093 0.000 1.156 28 N CA -0.236 52.718 53.050 -0.160 0.000 0.831 28 N CB 0.885 39.256 38.487 -0.194 0.000 1.379 28 N HN 0.594 nan 8.380 nan 0.000 0.536 29 E N 2.890 123.065 120.200 -0.042 0.000 2.238 29 E HA 0.418 4.767 4.350 -0.001 0.000 0.267 29 E C -2.613 173.973 176.600 -0.024 0.000 0.887 29 E CA -1.834 54.553 56.400 -0.021 0.000 0.769 29 E CB 2.298 32.008 29.700 0.017 0.000 1.187 29 E HN 0.464 nan 8.360 nan 0.000 0.416 30 P HA 0.170 nan 4.420 nan 0.000 0.276 30 P C 0.265 177.528 177.300 -0.060 0.000 1.235 30 P CA -0.039 63.027 63.100 -0.057 0.000 0.772 30 P CB 1.047 32.711 31.700 -0.060 0.000 0.871 31 L N 2.341 123.516 121.223 -0.081 0.000 2.609 31 L HA 0.149 4.488 4.340 -0.001 0.000 0.230 31 L C 0.715 177.521 176.870 -0.107 0.000 1.087 31 L CA 0.117 54.873 54.840 -0.141 0.000 0.874 31 L CB 0.380 42.294 42.059 -0.241 0.000 1.114 31 L HN 0.115 nan 8.230 nan 0.000 0.488 32 V N 1.909 121.781 119.914 -0.069 0.000 2.385 32 V HA 0.186 4.305 4.120 -0.001 0.000 0.269 32 V C 0.383 176.451 176.094 -0.044 0.000 1.043 32 V CA -0.678 61.591 62.300 -0.051 0.000 0.906 32 V CB 0.973 32.777 31.823 -0.032 0.000 0.995 32 V HN 0.081 nan 8.190 nan 0.000 0.467 33 K N 3.423 123.797 120.400 -0.043 0.000 2.138 33 K HA 0.234 4.553 4.320 -0.001 0.000 0.251 33 K C 0.560 177.143 176.600 -0.028 0.000 1.015 33 K CA -0.395 55.872 56.287 -0.034 0.000 0.917 33 K CB 0.843 33.325 32.500 -0.031 0.000 1.021 33 K HN 0.908 nan 8.250 nan 0.000 0.485 34 E N -0.468 119.718 120.200 -0.023 0.000 2.502 34 E HA 0.085 4.434 4.350 -0.001 0.000 0.261 34 E C 0.576 177.165 176.600 -0.019 0.000 0.974 34 E CA 0.460 56.849 56.400 -0.018 0.000 0.936 34 E CB -0.094 29.598 29.700 -0.015 0.000 0.926 34 E HN 0.756 nan 8.360 nan 0.000 0.459 35 G N 2.056 110.847 108.800 -0.016 0.000 2.175 35 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 35 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 35 G C 0.425 175.312 174.900 -0.021 0.000 0.982 35 G CA -0.228 44.862 45.100 -0.017 0.000 0.641 35 G HN 0.959 nan 8.290 nan 0.000 0.527 36 G N -0.693 108.094 108.800 -0.022 0.000 2.502 36 G HA2 0.654 4.614 3.960 -0.001 0.000 0.305 36 G HA3 0.654 4.614 3.960 -0.001 0.000 0.305 36 G C -0.074 174.820 174.900 -0.011 0.000 1.190 36 G CA -0.899 44.186 45.100 -0.025 0.000 0.933 36 G HN 0.583 nan 8.290 nan 0.000 0.503 37 I N 1.095 121.660 120.570 -0.007 0.000 2.336 37 I HA 0.524 4.693 4.170 -0.001 0.000 0.292 37 I C 0.930 177.061 176.117 0.024 0.000 0.991 37 I CA 0.282 61.589 61.300 0.011 0.000 1.227 37 I CB 0.941 38.949 38.000 0.014 0.000 1.366 37 I HN 0.986 nan 8.210 nan 0.000 0.466 38 G N 6.329 115.153 108.800 0.039 0.000 2.760 38 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.246 38 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.246 38 G C -0.901 174.024 174.900 0.043 0.000 1.359 38 G CA -0.856 44.278 45.100 0.057 0.000 0.861 38 G HN 0.573 nan 8.290 nan 0.000 0.541 39 I N -0.194 120.409 120.570 0.055 0.000 2.436 39 I HA 0.554 4.723 4.170 -0.001 0.000 0.289 39 I C -0.141 175.994 176.117 0.030 0.000 1.010 39 I CA -1.043 60.272 61.300 0.025 0.000 1.098 39 I CB 2.099 40.107 38.000 0.014 0.000 1.266 39 I HN 0.428 nan 8.210 nan 0.000 0.434 40 V N 5.747 125.664 119.914 0.004 0.000 2.569 40 V HA 0.407 4.526 4.120 -0.001 0.000 0.301 40 V C -0.635 175.446 176.094 -0.023 0.000 1.044 40 V CA -0.715 61.593 62.300 0.013 0.000 0.874 40 V CB 1.877 33.718 31.823 0.029 0.000 1.002 40 V HN 0.597 nan 8.190 nan 0.000 0.424 41 Q N 1.846 121.630 119.800 -0.027 0.000 2.345 41 Q HA 0.483 4.822 4.340 -0.001 0.000 0.268 41 Q C -1.030 174.969 176.000 -0.002 0.000 1.054 41 Q CA -0.793 54.985 55.803 -0.042 0.000 0.835 41 Q CB 2.787 31.466 28.738 -0.099 0.000 1.339 41 Q HN 0.848 nan 8.270 nan 0.000 0.447 42 H N 1.698 120.727 119.070 -0.068 0.000 2.597 42 H HA 0.489 5.045 4.556 -0.001 0.000 0.303 42 H C -0.881 174.393 175.328 -0.089 0.000 1.057 42 H CA -0.166 55.870 56.048 -0.019 0.000 1.261 42 H CB 0.127 29.920 29.762 0.052 0.000 1.397 42 H HN 0.426 nan 8.280 nan 0.000 0.461 43 I N 5.077 125.415 120.570 -0.387 0.000 2.406 43 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 43 I C -0.357 175.413 176.117 -0.579 0.000 0.999 43 I CA -0.838 60.183 61.300 -0.466 0.000 1.124 43 I CB 1.651 39.354 38.000 -0.495 0.000 1.289 43 I HN 0.439 nan 8.210 nan 0.000 0.441 44 K N 6.213 126.294 120.400 -0.531 0.000 2.206 44 K HA 0.640 4.959 4.320 -0.001 0.000 0.264 44 K C -1.599 174.719 176.600 -0.471 0.000 0.967 44 K CA -0.409 55.676 56.287 -0.337 0.000 0.844 44 K CB 1.146 33.580 32.500 -0.109 0.000 1.099 44 K HN 0.322 nan 8.250 nan 0.000 0.441 45 F N 1.404 121.321 119.950 -0.055 0.000 2.522 45 F HA 0.242 4.768 4.527 -0.001 0.000 0.324 45 F C 0.298 176.117 175.800 0.031 0.000 1.077 45 F CA -1.018 56.970 58.000 -0.020 0.000 0.944 45 F CB 1.302 40.287 39.000 -0.025 0.000 1.175 45 F HN 0.448 nan 8.300 nan 0.000 0.468 46 D N 2.244 122.784 120.400 0.232 0.000 2.312 46 D HA 0.245 4.885 4.640 -0.001 0.000 0.252 46 D C 0.304 176.769 176.300 0.275 0.000 1.150 46 D CA 0.177 54.291 54.000 0.189 0.000 0.870 46 D CB 1.103 41.984 40.800 0.136 0.000 1.153 46 D HN 0.555 nan 8.370 nan 0.000 0.457 47 L N 2.588 123.933 121.223 0.203 0.000 2.693 47 L HA 0.077 4.416 4.340 -0.001 0.000 0.235 47 L C 1.058 177.970 176.870 0.071 0.000 1.127 47 L CA -0.100 54.810 54.840 0.117 0.000 0.914 47 L CB 0.040 42.087 42.059 -0.020 0.000 1.193 47 L HN 0.420 nan 8.230 nan 0.000 0.502 48 T N -1.879 112.762 114.554 0.146 0.000 2.932 48 T HA 0.347 4.696 4.350 -0.001 0.000 0.312 48 T C 1.301 176.122 174.700 0.201 0.000 1.071 48 T CA 0.457 62.630 62.100 0.121 0.000 1.128 48 T CB 1.459 70.388 68.868 0.101 0.000 0.984 48 T HN 0.425 nan 8.240 nan 0.000 0.549 49 G N 1.185 110.075 108.800 0.151 0.000 2.213 49 G HA2 0.064 4.023 3.960 -0.001 0.000 0.236 49 G HA3 0.064 4.023 3.960 -0.001 0.000 0.236 49 G C 0.339 175.391 174.900 0.253 0.000 0.991 49 G CA -0.024 45.198 45.100 0.202 0.000 0.629 49 G HN 1.441 nan 8.290 nan 0.000 0.517 50 G N -0.403 108.461 108.800 0.106 0.000 3.015 50 G HA2 0.598 4.558 3.960 -0.001 0.000 0.281 50 G HA3 0.598 4.558 3.960 -0.001 0.000 0.281 50 G C -0.005 174.844 174.900 -0.084 0.000 1.386 50 G CA 0.355 45.430 45.100 -0.040 0.000 0.959 50 G HN 0.877 nan 8.290 nan 0.000 0.522 51 N N -0.170 118.545 118.700 0.025 0.000 2.416 51 N HA 0.097 4.836 4.740 -0.001 0.000 0.267 51 N C -0.292 175.234 175.510 0.027 0.000 1.294 51 N CA -0.435 52.617 53.050 0.003 0.000 0.891 51 N CB 0.437 38.922 38.487 -0.003 0.000 1.238 51 N HN 0.341 nan 8.380 nan 0.000 0.508 52 L N 1.080 122.307 121.223 0.007 0.000 2.456 52 L HA 0.221 4.561 4.340 -0.001 0.000 0.277 52 L C -0.391 176.523 176.870 0.073 0.000 1.124 52 L CA 0.079 54.960 54.840 0.069 0.000 0.880 52 L CB 0.274 42.284 42.059 -0.080 0.000 1.192 52 L HN 0.035 nan 8.230 nan 0.000 0.463 53 K N 5.246 125.701 120.400 0.092 0.000 2.281 53 K HA 0.576 4.896 4.320 -0.001 0.000 0.242 53 K C -1.384 175.308 176.600 0.153 0.000 0.971 53 K CA -0.623 55.698 56.287 0.057 0.000 0.834 53 K CB 2.587 35.065 32.500 -0.038 0.000 1.181 53 K HN 0.535 nan 8.250 nan 0.000 0.435 54 Y N -1.629 118.632 120.300 -0.065 0.000 2.750 54 Y HA 0.650 5.199 4.550 -0.001 0.000 0.335 54 Y C -0.886 174.959 175.900 -0.092 0.000 1.252 54 Y CA -1.493 56.568 58.100 -0.066 0.000 1.064 54 Y CB 0.742 39.165 38.460 -0.061 0.000 1.321 54 Y HN 0.563 nan 8.280 nan 0.000 0.451 55 I N -1.438 119.142 120.570 0.017 0.000 3.145 55 I HA 0.729 4.898 4.170 -0.001 0.000 0.313 55 I C -1.033 175.106 176.117 0.037 0.000 1.122 55 I CA -1.569 59.677 61.300 -0.090 0.000 0.987 55 I CB 2.204 40.144 38.000 -0.101 0.000 1.236 55 I HN 0.579 nan 8.210 nan 0.000 0.453 56 E N 1.827 122.009 120.200 -0.029 0.000 2.452 56 E HA 0.384 4.733 4.350 -0.001 0.000 0.261 56 E C 0.869 177.520 176.600 0.086 0.000 0.987 56 E CA 1.523 57.928 56.400 0.008 0.000 0.926 56 E CB 0.256 29.960 29.700 0.007 0.000 0.934 56 E HN 1.000 nan 8.360 nan 0.000 0.452 57 G N 2.028 110.847 108.800 0.031 0.000 2.213 57 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.236 57 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.236 57 G C 0.288 175.229 174.900 0.069 0.000 0.991 57 G CA 0.043 45.205 45.100 0.103 0.000 0.629 57 G HN 0.454 nan 8.290 nan 0.000 0.517 58 Q N 0.151 119.980 119.800 0.048 0.000 2.222 58 Q HA 0.710 5.050 4.340 -0.001 0.000 0.211 58 Q C -0.057 175.929 176.000 -0.023 0.000 1.013 58 Q CA 0.119 55.942 55.803 0.033 0.000 0.993 58 Q CB 1.147 29.918 28.738 0.056 0.000 1.151 58 Q HN 0.300 nan 8.270 nan 0.000 0.544 59 S N -0.178 115.497 115.700 -0.040 0.000 2.667 59 S HA 0.734 5.203 4.470 -0.001 0.000 0.292 59 S C -0.760 173.783 174.600 -0.094 0.000 1.126 59 S CA -0.762 57.388 58.200 -0.083 0.000 0.881 59 S CB 1.167 64.311 63.200 -0.092 0.000 1.132 59 S HN 0.541 nan 8.310 nan 0.000 0.492 60 I N -1.622 118.884 120.570 -0.108 0.000 2.969 60 I HA 0.936 5.105 4.170 -0.001 0.000 0.307 60 I C -0.033 176.045 176.117 -0.065 0.000 1.149 60 I CA -1.189 60.049 61.300 -0.102 0.000 1.008 60 I CB 1.810 39.706 38.000 -0.173 0.000 1.232 60 I HN 0.682 nan 8.210 nan 0.000 0.435 61 G N 3.846 112.616 108.800 -0.050 0.000 2.389 61 G HA2 0.699 4.658 3.960 -0.001 0.000 0.328 61 G HA3 0.699 4.658 3.960 -0.001 0.000 0.328 61 G C -0.817 174.080 174.900 -0.005 0.000 1.133 61 G CA -0.553 44.534 45.100 -0.023 0.000 0.891 61 G HN 0.423 nan 8.290 nan 0.000 0.485 62 I N 1.591 122.202 120.570 0.069 0.000 2.466 62 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 62 I C -0.420 175.745 176.117 0.079 0.000 1.026 62 I CA -0.791 60.550 61.300 0.069 0.000 1.078 62 I CB 1.833 39.918 38.000 0.141 0.000 1.249 62 I HN 0.322 nan 8.210 nan 0.000 0.429 63 I N 8.169 128.758 120.570 0.031 0.000 2.330 63 I HA 0.262 4.431 4.170 -0.001 0.000 0.286 63 I C -2.032 174.044 176.117 -0.068 0.000 1.025 63 I CA -1.628 59.667 61.300 -0.008 0.000 1.197 63 I CB 1.540 39.523 38.000 -0.028 0.000 1.358 63 I HN 0.258 nan 8.210 nan 0.000 0.467 64 P HA 0.276 nan 4.420 nan 0.000 0.274 64 P C -2.614 174.451 177.300 -0.393 0.000 1.237 64 P CA -1.338 61.493 63.100 -0.448 0.000 0.793 64 P CB 0.278 31.804 31.700 -0.289 0.000 0.977 65 P HA 0.318 nan 4.420 nan 0.000 0.276 65 P C 0.293 177.475 177.300 -0.196 0.000 1.261 65 P CA 0.522 63.450 63.100 -0.286 0.000 0.800 65 P CB 0.279 31.819 31.700 -0.267 0.000 1.066 66 G N -1.204 107.526 108.800 -0.118 0.000 2.655 66 G HA2 0.112 4.072 3.960 -0.001 0.000 0.680 66 G HA3 0.112 4.072 3.960 -0.001 0.000 0.680 66 G C -0.759 174.107 174.900 -0.056 0.000 1.302 66 G CA -0.326 44.728 45.100 -0.077 0.000 0.872 66 G HN 0.719 nan 8.290 nan 0.000 0.540 67 V N -1.978 117.914 119.914 -0.036 0.000 2.960 67 V HA 0.875 4.994 4.120 -0.001 0.000 0.315 67 V C 0.317 176.403 176.094 -0.012 0.000 1.087 67 V CA 0.016 62.302 62.300 -0.023 0.000 0.982 67 V CB 1.796 33.609 31.823 -0.017 0.000 1.039 67 V HN 1.447 nan 8.190 nan 0.000 0.437 68 D N 1.749 122.146 120.400 -0.005 0.000 2.447 68 D HA 0.160 4.799 4.640 -0.001 0.000 0.265 68 D C 1.148 177.454 176.300 0.010 0.000 1.250 68 D CA -0.126 53.879 54.000 0.007 0.000 1.046 68 D CB 0.537 41.344 40.800 0.012 0.000 1.095 68 D HN 0.811 nan 8.370 nan 0.000 0.555 69 K N -0.757 119.655 120.400 0.019 0.000 2.360 69 K HA -0.153 4.166 4.320 -0.001 0.000 0.201 69 K C 0.348 176.956 176.600 0.012 0.000 1.046 69 K CA 1.054 57.353 56.287 0.019 0.000 0.940 69 K CB -0.366 32.150 32.500 0.028 0.000 0.748 69 K HN 0.196 nan 8.250 nan 0.000 0.465 70 N N 0.377 119.084 118.700 0.010 0.000 2.270 70 N HA 0.066 4.805 4.740 -0.001 0.000 0.198 70 N C 0.628 176.140 175.510 0.003 0.000 1.117 70 N CA 0.808 53.861 53.050 0.006 0.000 0.845 70 N CB 1.128 39.619 38.487 0.007 0.000 0.980 70 N HN 0.548 nan 8.380 nan 0.000 0.486 71 G N 0.918 109.718 108.800 0.001 0.000 2.159 71 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.256 71 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.256 71 G C 0.066 174.963 174.900 -0.005 0.000 0.977 71 G CA 0.130 45.228 45.100 -0.003 0.000 0.652 71 G HN 0.314 nan 8.290 nan 0.000 0.531 72 K N 0.881 121.278 120.400 -0.004 0.000 2.118 72 K HA 0.451 4.770 4.320 -0.001 0.000 0.267 72 K C -2.475 174.118 176.600 -0.012 0.000 0.991 72 K CA -1.999 54.284 56.287 -0.007 0.000 0.916 72 K CB 1.122 33.620 32.500 -0.004 0.000 1.041 72 K HN -0.022 nan 8.250 nan 0.000 0.455 73 P HA -0.070 nan 4.420 nan 0.000 0.266 73 P C -0.642 176.645 177.300 -0.023 0.000 1.195 73 P CA 0.237 63.323 63.100 -0.023 0.000 0.768 73 P CB 0.453 32.140 31.700 -0.023 0.000 0.838 74 E N 3.025 123.205 120.200 -0.033 0.000 2.392 74 E HA 0.057 4.406 4.350 -0.001 0.000 0.264 74 E C 0.331 176.915 176.600 -0.026 0.000 1.024 74 E CA 0.211 56.594 56.400 -0.029 0.000 0.903 74 E CB 0.475 30.147 29.700 -0.046 0.000 0.963 74 E HN 0.278 nan 8.360 nan 0.000 0.432 75 K N 1.362 121.753 120.400 -0.015 0.000 2.109 75 K HA 0.295 4.614 4.320 -0.001 0.000 0.243 75 K C 0.393 176.985 176.600 -0.012 0.000 1.006 75 K CA -0.835 55.444 56.287 -0.014 0.000 0.917 75 K CB 0.444 32.936 32.500 -0.012 0.000 1.081 75 K HN 0.331 nan 8.250 nan 0.000 0.468 76 L N -0.628 120.587 121.223 -0.014 0.000 2.467 76 L HA 0.403 4.743 4.340 -0.001 0.000 0.270 76 L C -0.181 176.671 176.870 -0.030 0.000 1.205 76 L CA -0.026 54.808 54.840 -0.009 0.000 0.828 76 L CB 0.190 42.240 42.059 -0.014 0.000 1.101 76 L HN 0.282 nan 8.230 nan 0.000 0.479 77 R N 2.364 122.849 120.500 -0.024 0.000 2.599 77 R HA 0.695 5.034 4.340 -0.001 0.000 0.295 77 R C -1.016 175.098 176.300 -0.309 0.000 0.963 77 R CA -0.557 55.448 56.100 -0.160 0.000 0.883 77 R CB 1.591 31.830 30.300 -0.101 0.000 1.171 77 R HN 0.727 nan 8.270 nan 0.000 0.450 78 L N 3.537 124.478 121.223 -0.470 0.000 2.350 78 L HA 0.462 4.802 4.340 -0.001 0.000 0.275 78 L C -0.793 175.556 176.870 -0.870 0.000 1.099 78 L CA -0.419 54.147 54.840 -0.457 0.000 0.808 78 L CB 0.580 42.453 42.059 -0.311 0.000 1.149 78 L HN 0.525 nan 8.230 nan 0.000 0.442 79 Y N 0.070 120.225 120.300 -0.242 0.000 2.421 79 Y HA 0.236 4.785 4.550 -0.002 0.000 0.339 79 Y C 0.202 175.949 175.900 -0.255 0.000 0.996 79 Y CA -0.778 57.151 58.100 -0.286 0.000 1.046 79 Y CB 2.115 40.455 38.460 -0.199 0.000 1.226 79 Y HN 0.442 nan 8.280 nan 0.000 0.445 80 S N 3.904 119.508 115.700 -0.159 0.000 2.533 80 S HA 0.286 4.755 4.470 -0.001 0.000 0.282 80 S C 0.185 174.734 174.600 -0.085 0.000 1.304 80 S CA -0.448 57.687 58.200 -0.108 0.000 1.063 80 S CB -0.044 63.124 63.200 -0.052 0.000 0.881 80 S HN 0.419 nan 8.310 nan 0.000 0.493 81 I N 2.366 122.864 120.570 -0.120 0.000 2.618 81 I HA 0.057 4.226 4.170 -0.001 0.000 0.284 81 I C 1.139 177.159 176.117 -0.161 0.000 1.146 81 I CA -0.112 61.089 61.300 -0.166 0.000 1.425 81 I CB 0.650 38.521 38.000 -0.214 0.000 1.383 81 I HN 0.799 nan 8.210 nan 0.000 0.562 82 A N 4.625 127.349 122.820 -0.160 0.000 2.348 82 A HA 0.175 4.494 4.320 -0.001 0.000 0.224 82 A C 0.772 178.201 177.584 -0.258 0.000 1.227 82 A CA 0.080 51.994 52.037 -0.205 0.000 0.885 82 A CB -0.026 18.913 19.000 -0.102 0.000 0.933 82 A HN 0.719 nan 8.150 nan 0.000 0.506 83 S N -0.369 115.251 115.700 -0.133 0.000 2.621 83 S HA 0.584 5.053 4.470 -0.001 0.000 0.302 83 S C 0.280 174.906 174.600 0.044 0.000 1.093 83 S CA 0.136 58.306 58.200 -0.051 0.000 1.017 83 S CB 1.021 64.272 63.200 0.084 0.000 1.077 83 S HN 0.575 nan 8.310 nan 0.000 0.517 84 T N -1.131 113.445 114.554 0.036 0.000 2.726 84 T HA 0.220 4.569 4.350 -0.001 0.000 0.294 84 T C 1.491 176.141 174.700 -0.082 0.000 1.013 84 T CA -0.333 61.761 62.100 -0.010 0.000 0.996 84 T CB 0.187 69.066 68.868 0.018 0.000 1.016 84 T HN 0.903 nan 8.240 nan 0.000 0.529 85 R N 0.109 120.375 120.500 -0.391 0.000 2.200 85 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 85 R C 1.491 177.389 176.300 -0.669 0.000 1.127 85 R CA 1.567 57.161 56.100 -0.843 0.000 0.989 85 R CB -0.772 29.071 30.300 -0.762 0.000 0.869 85 R HN 0.733 nan 8.270 nan 0.000 0.459 86 H N 0.461 119.429 119.070 -0.171 0.000 2.548 86 H HA 0.246 4.800 4.556 -0.003 0.000 0.265 86 H C 1.038 176.375 175.328 0.015 0.000 0.969 86 H CA 0.833 56.836 56.048 -0.075 0.000 1.155 86 H CB 0.284 30.028 29.762 -0.030 0.000 1.394 86 H HN 0.522 nan 8.280 nan 0.000 0.570 87 G N 1.232 110.131 108.800 0.164 0.000 2.730 87 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.686 87 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.686 87 G C 0.120 175.135 174.900 0.191 0.000 1.343 87 G CA -0.125 45.096 45.100 0.202 0.000 0.826 87 G HN 0.191 nan 8.290 nan 0.000 0.582 88 D N 0.043 120.557 120.400 0.189 0.000 2.265 88 D HA -0.042 4.597 4.640 -0.001 0.000 0.208 88 D C 1.579 177.981 176.300 0.171 0.000 0.977 88 D CA 1.588 55.716 54.000 0.213 0.000 0.871 88 D CB 0.084 41.022 40.800 0.230 0.000 0.925 88 D HN 0.532 nan 8.370 nan 0.000 0.485 89 D N -0.110 120.370 120.400 0.133 0.000 2.363 89 D HA 0.028 4.668 4.640 -0.001 0.000 0.214 89 D C 0.473 176.818 176.300 0.075 0.000 1.093 89 D CA -0.042 54.014 54.000 0.093 0.000 0.837 89 D CB 1.235 42.080 40.800 0.076 0.000 0.948 89 D HN -0.128 nan 8.370 nan 0.000 0.507 90 V N 2.470 122.445 119.914 0.101 0.000 5.820 90 V HA -0.265 3.855 4.120 -0.001 0.000 0.300 90 V C 0.444 176.548 176.094 0.016 0.000 0.585 90 V CA 1.508 63.847 62.300 0.066 0.000 0.629 90 V CB -1.809 30.016 31.823 0.004 0.000 0.291 90 V HN 0.374 nan 8.190 nan 0.000 0.887 91 D N -2.121 118.314 120.400 0.058 0.000 2.520 91 D HA 0.205 4.845 4.640 -0.001 0.000 0.223 91 D C 0.440 176.775 176.300 0.058 0.000 1.186 91 D CA 0.306 54.329 54.000 0.038 0.000 0.821 91 D CB 0.217 41.042 40.800 0.041 0.000 1.072 91 D HN 0.427 nan 8.370 nan 0.000 0.518 92 D N 0.566 121.025 120.400 0.098 0.000 2.911 92 D HA -0.186 4.453 4.640 -0.001 0.000 0.227 92 D C 0.572 176.913 176.300 0.068 0.000 1.164 92 D CA 0.754 54.806 54.000 0.086 0.000 0.782 92 D CB -0.986 39.861 40.800 0.078 0.000 1.094 92 D HN 0.480 nan 8.370 nan 0.000 0.425 93 K N -0.868 119.583 120.400 0.085 0.000 2.402 93 K HA 0.112 4.431 4.320 -0.001 0.000 0.203 93 K C 0.965 177.633 176.600 0.112 0.000 1.077 93 K CA 0.651 56.988 56.287 0.084 0.000 1.051 93 K CB 1.204 33.747 32.500 0.072 0.000 0.907 93 K HN 0.379 nan 8.250 nan 0.000 0.554 94 T N -2.208 112.432 114.554 0.145 0.000 2.804 94 T HA 0.657 5.007 4.350 -0.001 0.000 0.290 94 T C -1.058 173.777 174.700 0.225 0.000 1.099 94 T CA -0.801 61.400 62.100 0.168 0.000 1.011 94 T CB 1.857 70.807 68.868 0.137 0.000 1.291 94 T HN 0.038 nan 8.240 nan 0.000 0.523 95 I N 0.108 120.784 120.570 0.177 0.000 2.752 95 I HA 0.627 4.796 4.170 -0.001 0.000 0.295 95 I C -1.445 174.732 176.117 0.099 0.000 1.219 95 I CA -0.448 60.897 61.300 0.075 0.000 1.030 95 I CB 2.221 40.101 38.000 -0.200 0.000 1.259 95 I HN 0.868 nan 8.210 nan 0.000 0.423 96 S N 6.383 122.079 115.700 -0.008 0.000 2.568 96 S HA 0.757 5.226 4.470 -0.001 0.000 0.293 96 S C -0.951 173.565 174.600 -0.141 0.000 1.089 96 S CA -0.649 57.489 58.200 -0.104 0.000 0.945 96 S CB 2.066 65.117 63.200 -0.248 0.000 1.077 96 S HN 0.438 nan 8.310 nan 0.000 0.485 97 L N 0.818 121.942 121.223 -0.165 0.000 2.333 97 L HA 0.647 4.986 4.340 -0.001 0.000 0.263 97 L C -0.879 175.907 176.870 -0.140 0.000 1.014 97 L CA -0.801 53.974 54.840 -0.109 0.000 0.820 97 L CB 1.975 44.009 42.059 -0.042 0.000 1.352 97 L HN 0.724 nan 8.230 nan 0.000 0.421 98 C N 2.878 122.173 119.300 -0.008 0.000 2.362 98 C HA 0.675 5.135 4.460 -0.001 0.000 0.309 98 C C -0.357 174.680 174.990 0.079 0.000 1.110 98 C CA -0.377 58.702 59.018 0.102 0.000 1.485 98 C CB -0.262 27.618 27.740 0.233 0.000 1.949 98 C HN 0.469 nan 8.230 nan 0.000 0.419 99 V N 6.997 126.916 119.914 0.008 0.000 2.417 99 V HA 0.530 4.649 4.120 -0.001 0.000 0.291 99 V C 0.254 176.385 176.094 0.061 0.000 1.024 99 V CA -0.506 61.796 62.300 0.002 0.000 0.861 99 V CB 1.344 33.057 31.823 -0.184 0.000 0.985 99 V HN 0.810 nan 8.190 nan 0.000 0.436 100 R N 3.794 124.380 120.500 0.144 0.000 2.349 100 R HA 0.381 4.720 4.340 -0.001 0.000 0.299 100 R C -0.068 176.328 176.300 0.160 0.000 1.027 100 R CA -0.524 55.667 56.100 0.150 0.000 0.958 100 R CB 1.094 31.515 30.300 0.201 0.000 1.047 100 R HN 0.847 nan 8.270 nan 0.000 0.468 101 Q N 4.674 124.561 119.800 0.145 0.000 2.296 101 Q HA 0.094 4.433 4.340 -0.001 0.000 0.263 101 Q C -0.790 175.341 176.000 0.218 0.000 1.026 101 Q CA -0.556 55.360 55.803 0.187 0.000 0.912 101 Q CB 0.865 29.723 28.738 0.199 0.000 1.198 101 Q HN 0.535 nan 8.270 nan 0.000 0.407 102 L N 4.671 126.035 121.223 0.235 0.000 2.462 102 L HA 0.178 4.517 4.340 -0.001 0.000 0.272 102 L C -0.991 176.022 176.870 0.238 0.000 1.166 102 L CA 1.059 56.043 54.840 0.239 0.000 0.880 102 L CB 0.543 42.751 42.059 0.247 0.000 1.142 102 L HN 0.720 nan 8.230 nan 0.000 0.473 103 E N 4.958 125.274 120.200 0.194 0.000 2.308 103 E HA 0.550 4.900 4.350 -0.001 0.000 0.275 103 E C -1.832 174.827 176.600 0.098 0.000 0.890 103 E CA -0.614 55.798 56.400 0.020 0.000 0.754 103 E CB 2.176 31.888 29.700 0.021 0.000 1.207 103 E HN 0.585 nan 8.360 nan 0.000 0.426 104 Y N -0.666 119.515 120.300 -0.200 0.000 2.677 104 Y HA 0.531 5.081 4.550 -0.001 0.000 0.334 104 Y C -1.545 174.228 175.900 -0.211 0.000 1.196 104 Y CA -1.378 56.625 58.100 -0.161 0.000 1.059 104 Y CB 0.819 39.200 38.460 -0.131 0.000 1.315 104 Y HN 0.064 nan 8.280 nan 0.000 0.455 105 K N 1.296 121.689 120.400 -0.013 0.000 2.123 105 K HA 0.344 4.663 4.320 -0.001 0.000 0.259 105 K C -0.988 175.639 176.600 0.045 0.000 0.960 105 K CA -0.795 55.449 56.287 -0.072 0.000 0.872 105 K CB 1.079 33.574 32.500 -0.008 0.000 1.079 105 K HN 0.790 nan 8.250 nan 0.000 0.440 106 H N 1.556 120.631 119.070 0.009 0.000 2.505 106 H HA 0.258 4.813 4.556 -0.001 0.000 0.351 106 H C -2.028 173.327 175.328 0.045 0.000 1.151 106 H CA -2.113 53.972 56.048 0.063 0.000 1.339 106 H CB 0.684 30.459 29.762 0.022 0.000 1.483 106 H HN 0.115 nan 8.280 nan 0.000 0.558 107 P HA -0.040 nan 4.420 nan 0.000 0.257 107 P C 0.194 177.530 177.300 0.059 0.000 1.189 107 P CA 0.715 63.879 63.100 0.107 0.000 0.780 107 P CB 0.060 31.807 31.700 0.079 0.000 0.772 108 E N 1.262 121.492 120.200 0.049 0.000 2.791 108 E HA -0.280 4.070 4.350 -0.001 0.000 0.271 108 E C 0.085 176.702 176.600 0.028 0.000 1.044 108 E CA 0.713 57.131 56.400 0.030 0.000 0.814 108 E CB -1.008 28.702 29.700 0.017 0.000 1.400 108 E HN 0.386 nan 8.360 nan 0.000 0.423 109 S N -2.179 113.548 115.700 0.045 0.000 2.655 109 S HA 0.396 4.866 4.470 -0.001 0.000 0.231 109 S C 1.491 176.107 174.600 0.028 0.000 1.044 109 S CA 0.605 58.829 58.200 0.039 0.000 0.910 109 S CB 0.947 64.190 63.200 0.072 0.000 0.833 109 S HN 0.761 nan 8.310 nan 0.000 0.581 110 G N 1.135 109.951 108.800 0.028 0.000 2.238 110 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 110 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 110 G C -0.273 174.623 174.900 -0.008 0.000 0.996 110 G CA -0.165 44.942 45.100 0.011 0.000 0.632 110 G HN 0.490 nan 8.290 nan 0.000 0.503 111 E N 1.348 121.540 120.200 -0.013 0.000 2.266 111 E HA 0.553 4.903 4.350 -0.001 0.000 0.277 111 E C -0.014 176.507 176.600 -0.131 0.000 1.018 111 E CA -0.163 56.212 56.400 -0.043 0.000 0.840 111 E CB 1.132 30.821 29.700 -0.019 0.000 1.082 111 E HN 0.108 nan 8.360 nan 0.000 0.395 112 T N 1.754 116.190 114.554 -0.196 0.000 2.907 112 T HA 0.218 4.568 4.350 -0.001 0.000 0.298 112 T C -0.172 174.134 174.700 -0.656 0.000 1.017 112 T CA -0.483 61.358 62.100 -0.432 0.000 1.118 112 T CB 0.609 69.193 68.868 -0.473 0.000 0.948 112 T HN 0.096 nan 8.240 nan 0.000 0.531 113 V N 3.659 123.028 119.914 -0.909 0.000 2.483 113 V HA 0.428 4.547 4.120 -0.001 0.000 0.295 113 V C -1.061 174.471 176.094 -0.937 0.000 1.035 113 V CA -0.838 60.917 62.300 -0.909 0.000 0.896 113 V CB 1.056 32.095 31.823 -1.306 0.000 0.986 113 V HN 0.759 nan 8.190 nan 0.000 0.447 114 Y N 1.616 121.786 120.300 -0.215 0.000 2.341 114 Y HA 0.630 5.179 4.550 -0.001 0.000 0.338 114 Y C 0.922 176.830 175.900 0.013 0.000 0.965 114 Y CA -0.643 57.413 58.100 -0.072 0.000 1.108 114 Y CB 1.653 40.086 38.460 -0.045 0.000 1.180 114 Y HN 0.760 nan 8.280 nan 0.000 0.458 115 G N 1.602 110.542 108.800 0.234 0.000 2.353 115 G HA2 0.235 4.195 3.960 -0.001 0.000 0.239 115 G HA3 0.235 4.195 3.960 -0.001 0.000 0.239 115 G C 0.782 175.795 174.900 0.189 0.000 1.295 115 G CA -0.386 44.845 45.100 0.217 0.000 0.884 115 G HN 0.638 nan 8.290 nan 0.000 0.537 116 V N 2.126 122.132 119.914 0.153 0.000 2.223 116 V HA -0.238 3.881 4.120 -0.001 0.000 0.244 116 V C 2.926 179.117 176.094 0.162 0.000 1.045 116 V CA 2.216 64.591 62.300 0.125 0.000 1.000 116 V CB -0.844 31.026 31.823 0.079 0.000 0.635 116 V HN 0.890 nan 8.190 nan 0.000 0.445 117 C N 0.671 120.081 119.300 0.183 0.000 2.440 117 C HA -0.091 4.368 4.460 -0.001 0.000 0.278 117 C C 3.349 178.514 174.990 0.292 0.000 1.295 117 C CA 1.303 60.480 59.018 0.266 0.000 1.738 117 C CB -1.055 26.856 27.740 0.285 0.000 1.987 117 C HN 0.795 nan 8.230 nan 0.000 0.492 118 S N -0.794 115.063 115.700 0.261 0.000 2.406 118 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 118 S C 1.614 176.316 174.600 0.170 0.000 1.020 118 S CA 2.031 60.351 58.200 0.200 0.000 0.965 118 S CB -0.883 62.458 63.200 0.235 0.000 0.798 118 S HN 0.645 nan 8.310 nan 0.000 0.488 119 T N 1.087 115.760 114.554 0.199 0.000 2.857 119 T HA 0.001 4.350 4.350 -0.001 0.000 0.266 119 T C 1.425 176.238 174.700 0.188 0.000 1.048 119 T CA 1.270 63.477 62.100 0.179 0.000 1.139 119 T CB -0.556 68.361 68.868 0.081 0.000 0.874 119 T HN 0.596 nan 8.240 nan 0.000 0.455 120 Y N 2.005 122.338 120.300 0.056 0.000 2.128 120 Y HA -0.090 4.459 4.550 -0.002 0.000 0.284 120 Y C 1.878 177.809 175.900 0.051 0.000 1.154 120 Y CA 1.120 59.243 58.100 0.038 0.000 1.149 120 Y CB -0.689 37.789 38.460 0.029 0.000 0.976 120 Y HN 0.126 nan 8.280 nan 0.000 0.505 121 L N -0.209 120.899 121.223 -0.192 0.000 2.027 121 L HA -0.192 4.148 4.340 -0.001 0.000 0.206 121 L C 2.648 179.397 176.870 -0.203 0.000 1.074 121 L CA 1.995 56.642 54.840 -0.322 0.000 0.745 121 L CB -1.130 40.787 42.059 -0.237 0.000 0.898 121 L HN 0.392 nan 8.230 nan 0.000 0.433 122 T N -4.106 110.403 114.554 -0.076 0.000 2.929 122 T HA -0.215 4.135 4.350 -0.001 0.000 0.271 122 T C 1.259 175.823 174.700 -0.226 0.000 1.085 122 T CA 1.385 63.416 62.100 -0.115 0.000 1.125 122 T CB -0.447 68.386 68.868 -0.059 0.000 0.874 122 T HN 0.386 nan 8.240 nan 0.000 0.494 123 H N -0.477 118.513 119.070 -0.132 0.000 2.594 123 H HA 0.522 5.077 4.556 -0.001 0.000 0.279 123 H C 0.432 175.673 175.328 -0.146 0.000 1.042 123 H CA -0.895 55.082 56.048 -0.117 0.000 1.177 123 H CB 0.025 29.736 29.762 -0.085 0.000 1.524 123 H HN 0.385 nan 8.280 nan 0.000 0.537 124 I N 1.833 122.317 120.570 -0.143 0.000 2.692 124 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 124 I C -0.014 176.013 176.117 -0.151 0.000 1.159 124 I CA -0.061 61.116 61.300 -0.205 0.000 1.423 124 I CB 0.515 38.288 38.000 -0.379 0.000 1.380 124 I HN 0.163 nan 8.210 nan 0.000 0.580 125 E N 7.943 128.079 120.200 -0.106 0.000 2.242 125 E HA 0.360 4.709 4.350 -0.001 0.000 0.275 125 E C -2.311 174.232 176.600 -0.095 0.000 1.002 125 E CA -1.852 54.496 56.400 -0.086 0.000 0.841 125 E CB 0.954 30.625 29.700 -0.048 0.000 1.109 125 E HN 0.375 nan 8.360 nan 0.000 0.394 126 P HA 0.012 nan 4.420 nan 0.000 0.266 126 P C 0.686 177.951 177.300 -0.058 0.000 1.195 126 P CA 0.968 64.013 63.100 -0.091 0.000 0.768 126 P CB 0.464 32.118 31.700 -0.076 0.000 0.838 127 G N 1.338 110.108 108.800 -0.049 0.000 2.232 127 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 127 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 127 G C 0.343 175.232 174.900 -0.018 0.000 0.996 127 G CA -0.113 44.971 45.100 -0.027 0.000 0.626 127 G HN 0.572 nan 8.290 nan 0.000 0.509 128 S N 1.612 117.299 115.700 -0.023 0.000 2.564 128 S HA 0.444 4.913 4.470 -0.001 0.000 0.278 128 S C 0.246 174.857 174.600 0.018 0.000 1.333 128 S CA -0.182 58.018 58.200 0.000 0.000 1.048 128 S CB 1.173 64.372 63.200 -0.003 0.000 0.900 128 S HN 0.480 nan 8.310 nan 0.000 0.505 129 E N 1.252 121.465 120.200 0.021 0.000 2.301 129 E HA 0.434 4.783 4.350 -0.001 0.000 0.275 129 E C -0.941 175.689 176.600 0.049 0.000 1.030 129 E CA -0.491 55.910 56.400 0.002 0.000 0.852 129 E CB 1.090 30.767 29.700 -0.039 0.000 1.060 129 E HN 0.223 nan 8.360 nan 0.000 0.401 130 V N 3.014 122.945 119.914 0.028 0.000 2.789 130 V HA 0.209 4.328 4.120 -0.001 0.000 0.311 130 V C -0.435 175.617 176.094 -0.070 0.000 1.073 130 V CA -1.026 61.313 62.300 0.065 0.000 0.921 130 V CB 2.054 33.965 31.823 0.147 0.000 1.009 130 V HN 0.569 nan 8.190 nan 0.000 0.426 131 K N 4.687 125.060 120.400 -0.045 0.000 2.285 131 K HA 0.611 4.930 4.320 -0.001 0.000 0.286 131 K C -0.964 175.577 176.600 -0.098 0.000 1.072 131 K CA -0.007 56.225 56.287 -0.092 0.000 0.913 131 K CB 0.831 33.296 32.500 -0.057 0.000 1.067 131 K HN 0.483 nan 8.250 nan 0.000 0.479 132 I N 2.113 122.609 120.570 -0.123 0.000 2.530 132 I HA 0.281 4.450 4.170 -0.001 0.000 0.297 132 I C 0.273 176.370 176.117 -0.033 0.000 1.011 132 I CA -0.704 60.528 61.300 -0.113 0.000 1.107 132 I CB 2.203 40.118 38.000 -0.142 0.000 1.285 132 I HN 0.627 nan 8.210 nan 0.000 0.436 133 T N 1.138 115.685 114.554 -0.012 0.000 2.906 133 T HA 0.931 5.280 4.350 -0.001 0.000 0.295 133 T C -0.123 174.603 174.700 0.043 0.000 1.075 133 T CA -0.190 61.946 62.100 0.060 0.000 1.005 133 T CB 2.161 71.055 68.868 0.045 0.000 1.136 133 T HN 1.235 nan 8.240 nan 0.000 0.498 134 G N 1.292 110.144 108.800 0.086 0.000 2.337 134 G HA2 0.191 4.150 3.960 -0.001 0.000 0.197 134 G HA3 0.191 4.150 3.960 -0.001 0.000 0.197 134 G C -3.202 171.744 174.900 0.076 0.000 1.238 134 G CA -0.338 44.791 45.100 0.048 0.000 1.119 134 G HN 0.842 nan 8.290 nan 0.000 0.514 135 P HA 0.573 nan 4.420 nan 0.000 0.277 135 P C -0.140 177.170 177.300 0.016 0.000 1.271 135 P CA 0.366 63.477 63.100 0.018 0.000 0.795 135 P CB 1.624 33.355 31.700 0.051 0.000 1.101 136 V N -5.504 114.411 119.914 0.003 0.000 3.114 136 V HA 0.941 5.060 4.120 -0.001 0.000 0.308 136 V C -0.331 175.773 176.094 0.015 0.000 1.168 136 V CA -0.466 61.838 62.300 0.007 0.000 1.015 136 V CB 1.038 32.858 31.823 -0.004 0.000 1.050 136 V HN 1.050 nan 8.190 nan 0.000 0.433 137 G N 1.626 110.442 108.800 0.026 0.000 3.067 137 G HA2 0.013 3.973 3.960 -0.001 0.000 0.686 137 G HA3 0.013 3.973 3.960 -0.001 0.000 0.686 137 G C -0.641 174.295 174.900 0.060 0.000 1.119 137 G CA -0.096 45.031 45.100 0.045 0.000 0.790 137 G HN 1.138 nan 8.290 nan 0.000 0.605 138 K N 0.396 120.839 120.400 0.073 0.000 2.562 138 K HA 0.145 4.465 4.320 -0.001 0.000 0.201 138 K C 0.792 177.465 176.600 0.122 0.000 1.131 138 K CA -0.172 56.165 56.287 0.084 0.000 1.059 138 K CB 0.894 33.430 32.500 0.059 0.000 0.913 138 K HN 0.390 nan 8.250 nan 0.000 0.563 139 E N 0.361 120.646 120.200 0.141 0.000 2.474 139 E HA 0.147 4.497 4.350 -0.001 0.000 0.195 139 E C 0.716 177.516 176.600 0.333 0.000 1.039 139 E CA 0.380 56.891 56.400 0.185 0.000 0.881 139 E CB 0.455 30.231 29.700 0.126 0.000 0.970 139 E HN 0.170 nan 8.360 nan 0.000 0.486 140 M N 0.924 120.702 119.600 0.298 0.000 2.785 140 M HA 0.283 4.763 4.480 -0.001 0.000 0.374 140 M C -0.063 176.408 176.300 0.285 0.000 1.221 140 M CA -0.147 55.365 55.300 0.353 0.000 0.912 140 M CB 0.238 33.032 32.600 0.324 0.000 1.355 140 M HN -0.095 nan 8.290 nan 0.000 0.513 141 L N 0.893 122.242 121.223 0.210 0.000 2.417 141 L HA 0.329 4.668 4.340 -0.001 0.000 0.268 141 L C 0.063 176.896 176.870 -0.062 0.000 1.158 141 L CA -0.666 54.225 54.840 0.085 0.000 0.819 141 L CB 0.603 42.710 42.059 0.079 0.000 1.112 141 L HN 0.119 nan 8.230 nan 0.000 0.458 142 L N 5.330 126.422 121.223 -0.218 0.000 2.326 142 L HA 0.456 4.795 4.340 -0.001 0.000 0.278 142 L C -1.909 174.784 176.870 -0.294 0.000 1.092 142 L CA -1.278 53.310 54.840 -0.419 0.000 0.810 142 L CB 0.620 42.358 42.059 -0.535 0.000 1.153 142 L HN 0.367 nan 8.230 nan 0.000 0.439 143 P HA 0.117 nan 4.420 nan 0.000 0.272 143 P C -0.701 176.522 177.300 -0.128 0.000 1.223 143 P CA -0.232 62.732 63.100 -0.227 0.000 0.784 143 P CB 0.827 32.313 31.700 -0.357 0.000 0.923 144 D N -0.637 119.731 120.400 -0.054 0.000 2.317 144 D HA -0.069 4.571 4.640 -0.001 0.000 0.211 144 D C 0.400 176.806 176.300 0.177 0.000 0.966 144 D CA 0.936 54.933 54.000 -0.005 0.000 0.876 144 D CB -0.077 40.724 40.800 0.001 0.000 0.927 144 D HN 0.435 nan 8.370 nan 0.000 0.519 145 D N 1.681 122.171 120.400 0.150 0.000 2.412 145 D HA -0.022 4.618 4.640 -0.001 0.000 0.257 145 D C -1.390 175.053 176.300 0.238 0.000 1.217 145 D CA -1.314 52.784 54.000 0.164 0.000 0.897 145 D CB 1.644 42.521 40.800 0.128 0.000 1.132 145 D HN 0.057 nan 8.370 nan 0.000 0.493 146 P HA -0.029 nan 4.420 nan 0.000 0.237 146 P C 0.457 177.621 177.300 -0.227 0.000 1.178 146 P CA 0.517 63.579 63.100 -0.063 0.000 0.766 146 P CB 0.611 32.189 31.700 -0.203 0.000 0.876 147 E N -0.455 119.691 120.200 -0.089 0.000 2.481 147 E HA 0.202 4.551 4.350 -0.001 0.000 0.198 147 E C 0.976 177.575 176.600 -0.002 0.000 1.027 147 E CA -0.215 56.116 56.400 -0.116 0.000 0.900 147 E CB 0.344 30.017 29.700 -0.045 0.000 0.993 147 E HN 0.183 nan 8.360 nan 0.000 0.482 148 A N 1.481 124.377 122.820 0.126 0.000 2.406 148 A HA 0.221 4.540 4.320 -0.001 0.000 0.243 148 A C 0.095 177.881 177.584 0.337 0.000 1.082 148 A CA -0.103 52.081 52.037 0.245 0.000 0.786 148 A CB 0.069 19.236 19.000 0.278 0.000 1.029 148 A HN 0.099 nan 8.150 nan 0.000 0.495 149 N N -0.973 117.938 118.700 0.351 0.000 2.443 149 N HA 0.537 5.277 4.740 -0.001 0.000 0.295 149 N C -1.463 174.273 175.510 0.376 0.000 1.076 149 N CA -0.560 52.731 53.050 0.402 0.000 0.919 149 N CB 1.986 40.700 38.487 0.378 0.000 1.176 149 N HN 0.322 nan 8.380 nan 0.000 0.487 150 V N 2.900 123.003 119.914 0.316 0.000 2.447 150 V HA 0.372 4.491 4.120 -0.001 0.000 0.292 150 V C -0.341 175.875 176.094 0.203 0.000 1.021 150 V CA -0.601 61.840 62.300 0.235 0.000 0.850 150 V CB 0.989 32.832 31.823 0.033 0.000 1.005 150 V HN 0.591 nan 8.190 nan 0.000 0.426 151 I N 5.697 126.414 120.570 0.246 0.000 2.331 151 I HA 0.478 4.647 4.170 -0.001 0.000 0.292 151 I C -0.145 176.073 176.117 0.169 0.000 0.998 151 I CA -0.134 61.273 61.300 0.178 0.000 1.267 151 I CB 1.416 39.505 38.000 0.149 0.000 1.386 151 I HN 0.472 nan 8.210 nan 0.000 0.476 152 M N 7.808 127.479 119.600 0.118 0.000 2.085 152 M HA 0.464 4.943 4.480 -0.001 0.000 0.309 152 M C -1.125 175.211 176.300 0.059 0.000 0.947 152 M CA -0.317 55.056 55.300 0.121 0.000 0.918 152 M CB 1.645 34.324 32.600 0.132 0.000 1.504 152 M HN 0.350 nan 8.290 nan 0.000 0.420 153 L N 3.388 124.639 121.223 0.047 0.000 2.295 153 L HA 0.871 5.211 4.340 -0.001 0.000 0.281 153 L C -0.247 176.667 176.870 0.073 0.000 1.018 153 L CA -0.563 54.300 54.840 0.039 0.000 0.841 153 L CB 1.095 43.160 42.059 0.011 0.000 1.218 153 L HN 0.794 nan 8.230 nan 0.000 0.424 154 A N 2.122 125.021 122.820 0.130 0.000 2.413 154 A HA 0.937 5.257 4.320 -0.001 0.000 0.307 154 A C -0.325 177.445 177.584 0.310 0.000 1.087 154 A CA -0.525 51.606 52.037 0.157 0.000 0.750 154 A CB 2.001 21.036 19.000 0.059 0.000 1.296 154 A HN 0.578 nan 8.150 nan 0.000 0.423 155 T N -1.013 113.679 114.554 0.229 0.000 2.886 155 T HA 0.683 5.033 4.350 -0.001 0.000 0.292 155 T C 0.716 175.555 174.700 0.231 0.000 1.012 155 T CA 0.321 62.555 62.100 0.223 0.000 0.982 155 T CB 1.014 69.929 68.868 0.078 0.000 1.018 155 T HN 2.616 nan 8.240 nan 0.000 0.451 156 G N 3.103 112.069 108.800 0.277 0.000 2.634 156 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.309 156 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.309 156 G C 1.167 176.287 174.900 0.367 0.000 1.265 156 G CA 1.483 46.739 45.100 0.261 0.000 0.998 156 G HN 2.022 nan 8.290 nan 0.000 0.551 157 T N -0.699 114.046 114.554 0.319 0.000 3.155 157 T HA 0.278 4.627 4.350 -0.001 0.000 0.264 157 T C 2.271 177.210 174.700 0.400 0.000 1.160 157 T CA 1.413 63.741 62.100 0.380 0.000 1.075 157 T CB -0.311 68.833 68.868 0.460 0.000 0.921 157 T HN 1.716 nan 8.240 nan 0.000 0.533 158 G N 1.239 110.197 108.800 0.262 0.000 2.586 158 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.215 158 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.215 158 G C 1.185 176.142 174.900 0.095 0.000 1.128 158 G CA 0.294 45.486 45.100 0.154 0.000 0.774 158 G HN 0.558 nan 8.290 nan 0.000 0.543 159 I N 1.116 121.725 120.570 0.064 0.000 2.830 159 I HA 0.115 4.284 4.170 -0.001 0.000 0.263 159 I C 2.760 178.788 176.117 -0.149 0.000 1.230 159 I CA 0.678 61.875 61.300 -0.171 0.000 1.480 159 I CB -0.151 37.655 38.000 -0.324 0.000 1.095 159 I HN 0.165 nan 8.210 nan 0.000 0.455 160 A N 2.304 125.116 122.820 -0.013 0.000 1.859 160 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 160 A C 0.159 177.562 177.584 -0.303 0.000 1.209 160 A CA 2.471 54.450 52.037 -0.096 0.000 0.639 160 A CB -2.412 16.607 19.000 0.030 0.000 0.835 160 A HN 0.438 nan 8.150 nan 0.000 0.450 161 P HA -0.148 nan 4.420 nan 0.000 0.219 161 P C 1.409 178.005 177.300 -1.173 0.000 1.150 161 P CA 1.317 64.036 63.100 -0.635 0.000 0.814 161 P CB -0.274 31.192 31.700 -0.389 0.000 0.787 162 M N -0.175 118.999 119.600 -0.710 0.000 2.159 162 M HA -0.108 4.372 4.480 -0.001 0.000 0.263 162 M C 2.424 178.408 176.300 -0.526 0.000 1.063 162 M CA 1.458 56.440 55.300 -0.531 0.000 1.110 162 M CB -1.812 30.643 32.600 -0.242 0.000 1.374 162 M HN -0.013 nan 8.290 nan 0.000 0.411 163 R N 0.626 120.748 120.500 -0.630 0.000 2.081 163 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 163 R C 2.321 178.176 176.300 -0.742 0.000 1.131 163 R CA 2.179 57.739 56.100 -0.900 0.000 0.960 163 R CB -0.278 29.240 30.300 -1.303 0.000 0.856 163 R HN 0.552 nan 8.270 nan 0.000 0.436 164 T N -1.469 112.695 114.554 -0.651 0.000 2.788 164 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 164 T C 1.648 176.206 174.700 -0.237 0.000 1.044 164 T CA 1.151 62.997 62.100 -0.423 0.000 1.139 164 T CB -0.434 68.201 68.868 -0.388 0.000 0.867 164 T HN 0.258 nan 8.240 nan 0.000 0.454 165 Y N 1.704 121.845 120.300 -0.266 0.000 2.153 165 Y HA 0.278 4.827 4.550 -0.002 0.000 0.289 165 Y C 2.546 178.301 175.900 -0.241 0.000 1.127 165 Y CA -0.252 57.667 58.100 -0.303 0.000 1.131 165 Y CB -1.150 37.060 38.460 -0.417 0.000 0.995 165 Y HN 0.162 nan 8.280 nan 0.000 0.505 166 L N -1.800 119.423 121.223 -0.001 0.000 2.083 166 L HA -0.254 4.085 4.340 -0.001 0.000 0.209 166 L C 2.485 179.492 176.870 0.230 0.000 1.083 166 L CA 1.351 56.228 54.840 0.061 0.000 0.752 166 L CB -0.609 41.515 42.059 0.109 0.000 0.899 166 L HN 0.392 nan 8.230 nan 0.000 0.433 167 W N 0.365 121.564 121.300 -0.170 0.000 2.379 167 W HA -0.198 4.461 4.660 -0.002 0.000 0.307 167 W C 2.885 179.346 176.519 -0.096 0.000 1.200 167 W CA 0.584 57.863 57.345 -0.110 0.000 1.297 167 W CB -0.160 29.235 29.460 -0.108 0.000 1.140 167 W HN 0.160 nan 8.180 nan 0.000 0.507 168 R N 0.416 120.996 120.500 0.134 0.000 2.120 168 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 168 R C 2.068 178.371 176.300 0.005 0.000 1.123 168 R CA 1.638 57.775 56.100 0.063 0.000 0.975 168 R CB -0.389 29.907 30.300 -0.007 0.000 0.866 168 R HN 0.176 nan 8.270 nan 0.000 0.446 169 M N -1.049 118.427 119.600 -0.207 0.000 2.193 169 M HA -0.011 4.469 4.480 -0.001 0.000 0.265 169 M C 0.816 176.597 176.300 -0.864 0.000 1.071 169 M CA 1.470 56.374 55.300 -0.659 0.000 1.140 169 M CB 0.238 32.008 32.600 -1.384 0.000 1.369 169 M HN 0.097 nan 8.290 nan 0.000 0.423 170 F N -0.928 118.888 119.950 -0.223 0.000 2.784 170 F HA 0.268 4.795 4.527 0.000 0.000 0.323 170 F C 0.524 176.232 175.800 -0.153 0.000 1.085 170 F CA -0.549 57.270 58.000 -0.301 0.000 1.196 170 F CB 0.188 38.956 39.000 -0.387 0.000 1.053 170 F HN -0.298 nan 8.300 nan 0.000 0.578 171 K N 1.891 122.268 120.400 -0.038 0.000 2.368 171 K HA 0.020 4.339 4.320 -0.001 0.000 0.282 171 K C 0.516 177.113 176.600 -0.005 0.000 1.035 171 K CA 0.145 56.374 56.287 -0.097 0.000 0.973 171 K CB 0.769 33.152 32.500 -0.196 0.000 0.957 171 K HN 0.043 nan 8.250 nan 0.000 0.474 172 D N 2.468 122.874 120.400 0.011 0.000 2.106 172 D HA -0.212 4.427 4.640 -0.001 0.000 0.191 172 D C 1.583 177.890 176.300 0.012 0.000 0.997 172 D CA 1.920 55.940 54.000 0.032 0.000 0.834 172 D CB 0.065 40.876 40.800 0.018 0.000 0.956 172 D HN 0.660 nan 8.370 nan 0.000 0.448 173 A N 1.075 123.891 122.820 -0.007 0.000 1.978 173 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 173 A C 2.069 179.647 177.584 -0.010 0.000 1.170 173 A CA 1.368 53.398 52.037 -0.011 0.000 0.636 173 A CB -0.263 18.730 19.000 -0.011 0.000 0.810 173 A HN 0.091 nan 8.150 nan 0.000 0.448 174 E N -0.079 120.130 120.200 0.016 0.000 2.046 174 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 174 E C 2.259 178.885 176.600 0.045 0.000 0.982 174 E CA 0.796 57.228 56.400 0.053 0.000 0.800 174 E CB -0.345 29.408 29.700 0.089 0.000 0.756 174 E HN 0.600 nan 8.360 nan 0.000 0.449 175 R N 0.529 121.049 120.500 0.033 0.000 2.105 175 R HA -0.087 4.253 4.340 -0.001 0.000 0.239 175 R C 2.264 178.577 176.300 0.023 0.000 1.135 175 R CA 1.203 57.322 56.100 0.032 0.000 0.967 175 R CB -0.307 30.014 30.300 0.035 0.000 0.861 175 R HN 0.075 nan 8.270 nan 0.000 0.442 176 A N 0.896 123.721 122.820 0.008 0.000 1.969 176 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 176 A C 2.201 179.770 177.584 -0.025 0.000 1.169 176 A CA 1.490 53.523 52.037 -0.006 0.000 0.635 176 A CB -0.239 18.753 19.000 -0.012 0.000 0.810 176 A HN 0.377 nan 8.150 nan 0.000 0.445 177 A N -0.558 122.233 122.820 -0.049 0.000 2.132 177 A HA 0.102 4.422 4.320 -0.001 0.000 0.213 177 A C 0.606 178.170 177.584 -0.034 0.000 1.154 177 A CA 0.276 52.246 52.037 -0.111 0.000 0.753 177 A CB -0.018 18.800 19.000 -0.304 0.000 0.826 177 A HN 0.420 nan 8.150 nan 0.000 0.469 178 N N 0.730 119.455 118.700 0.043 0.000 3.012 178 N HA 0.181 4.921 4.740 -0.001 0.000 0.270 178 N C -2.342 173.219 175.510 0.085 0.000 1.469 178 N CA -1.321 51.791 53.050 0.104 0.000 0.928 178 N CB 0.968 39.562 38.487 0.179 0.000 1.219 178 N HN 0.250 nan 8.380 nan 0.000 0.492 179 P HA -0.179 nan 4.420 nan 0.000 0.219 179 P C 1.000 178.331 177.300 0.051 0.000 1.146 179 P CA 1.348 64.472 63.100 0.039 0.000 0.808 179 P CB 0.481 32.195 31.700 0.024 0.000 0.779 180 E N -0.587 119.659 120.200 0.076 0.000 2.481 180 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 180 E C -0.318 176.379 176.600 0.162 0.000 1.047 180 E CA 0.105 56.559 56.400 0.090 0.000 0.867 180 E CB -0.568 29.178 29.700 0.077 0.000 0.858 180 E HN 0.293 nan 8.360 nan 0.000 0.513 181 Y N 1.949 122.252 120.300 0.005 0.000 2.681 181 Y HA 0.270 4.820 4.550 -0.001 0.000 0.347 181 Y C -1.015 174.887 175.900 0.004 0.000 1.029 181 Y CA -0.930 57.172 58.100 0.004 0.000 1.279 181 Y CB 0.685 39.141 38.460 -0.007 0.000 1.096 181 Y HN -0.189 nan 8.280 nan 0.000 0.580 182 Q N 6.165 125.805 119.800 -0.266 0.000 2.506 182 Q HA 0.165 4.504 4.340 -0.001 0.000 0.242 182 Q C -0.861 174.907 176.000 -0.387 0.000 1.060 182 Q CA -0.695 54.959 55.803 -0.249 0.000 0.826 182 Q CB 1.126 29.798 28.738 -0.110 0.000 1.169 182 Q HN 0.704 nan 8.270 nan 0.000 0.521 183 F N 2.504 122.014 119.950 -0.734 0.000 2.608 183 F HA -0.075 4.451 4.527 -0.002 0.000 0.380 183 F C 0.777 176.397 175.800 -0.300 0.000 1.083 183 F CA 1.108 58.712 58.000 -0.660 0.000 1.266 183 F CB 0.487 39.020 39.000 -0.778 0.000 1.076 183 F HN 0.325 nan 8.300 nan 0.000 0.574 184 K N 3.724 123.566 120.400 -0.930 0.000 2.517 184 K HA 0.239 4.558 4.320 -0.001 0.000 0.210 184 K C 0.880 177.090 176.600 -0.648 0.000 1.166 184 K CA 0.045 56.000 56.287 -0.553 0.000 1.030 184 K CB 0.824 33.149 32.500 -0.291 0.000 0.974 184 K HN 0.771 nan 8.250 nan 0.000 0.585 185 G N 0.792 108.762 108.800 -1.384 0.000 2.504 185 G HA2 0.254 4.213 3.960 -0.001 0.000 0.257 185 G HA3 0.254 4.213 3.960 -0.001 0.000 0.257 185 G C -1.077 173.816 174.900 -0.012 0.000 1.451 185 G CA -0.243 44.479 45.100 -0.630 0.000 1.059 185 G HN 0.093 nan 8.290 nan 0.000 0.550 186 F N 0.094 120.191 119.950 0.246 0.000 2.507 186 F HA 0.686 5.213 4.527 -0.001 0.000 0.325 186 F C -0.253 175.871 175.800 0.539 0.000 1.116 186 F CA -1.085 57.150 58.000 0.391 0.000 0.930 186 F CB 2.170 41.297 39.000 0.212 0.000 1.146 186 F HN 0.270 nan 8.300 nan 0.000 0.447 187 S N 5.245 120.845 115.700 -0.166 0.000 2.513 187 S HA 0.484 4.953 4.470 -0.001 0.000 0.299 187 S C -2.125 172.251 174.600 -0.373 0.000 1.087 187 S CA -0.459 57.680 58.200 -0.100 0.000 1.012 187 S CB 1.456 64.793 63.200 0.228 0.000 1.044 187 S HN 0.655 nan 8.310 nan 0.000 0.485 188 W N 4.658 125.747 121.300 -0.352 0.000 2.756 188 W HA 0.573 5.232 4.660 -0.002 0.000 0.333 188 W C -2.165 174.324 176.519 -0.050 0.000 1.025 188 W CA -1.491 55.671 57.345 -0.305 0.000 1.246 188 W CB 0.846 30.163 29.460 -0.239 0.000 1.358 188 W HN 0.490 nan 8.180 nan 0.000 0.444 189 L N 7.192 128.640 121.223 0.374 0.000 2.296 189 L HA 0.694 5.033 4.340 -0.001 0.000 0.286 189 L C -1.346 175.633 176.870 0.180 0.000 1.023 189 L CA -0.534 54.463 54.840 0.262 0.000 0.812 189 L CB 1.600 43.893 42.059 0.391 0.000 1.223 189 L HN 0.080 nan 8.230 nan 0.000 0.421 190 V N 6.260 126.217 119.914 0.073 0.000 2.334 190 V HA 0.406 4.525 4.120 -0.001 0.000 0.281 190 V C -0.782 175.472 176.094 0.267 0.000 1.016 190 V CA -0.405 61.948 62.300 0.089 0.000 0.832 190 V CB 1.004 32.777 31.823 -0.083 0.000 0.999 190 V HN 0.610 nan 8.190 nan 0.000 0.439 191 F N 3.955 124.006 119.950 0.169 0.000 2.449 191 F HA 0.828 5.355 4.527 -0.000 0.000 0.342 191 F C 0.456 176.386 175.800 0.215 0.000 1.127 191 F CA -1.586 56.544 58.000 0.217 0.000 0.975 191 F CB 1.653 40.848 39.000 0.325 0.000 1.146 191 F HN 0.506 nan 8.300 nan 0.000 0.444 192 G N 5.761 114.689 108.800 0.214 0.000 2.422 192 G HA2 0.594 4.553 3.960 -0.001 0.000 0.317 192 G HA3 0.594 4.553 3.960 -0.001 0.000 0.317 192 G C -1.485 173.311 174.900 -0.173 0.000 1.210 192 G CA -0.542 44.563 45.100 0.009 0.000 0.930 192 G HN 0.878 nan 8.290 nan 0.000 0.468 193 V N 0.350 120.100 119.914 -0.273 0.000 3.159 193 V HA 0.734 4.853 4.120 -0.001 0.000 0.308 193 V C -2.120 173.882 176.094 -0.154 0.000 1.190 193 V CA -2.052 60.095 62.300 -0.256 0.000 1.037 193 V CB 2.312 33.861 31.823 -0.457 0.000 1.060 193 V HN 0.405 nan 8.190 nan 0.000 0.437 194 P HA 0.059 nan 4.420 nan 0.000 0.220 194 P C 0.538 177.779 177.300 -0.099 0.000 1.152 194 P CA 1.734 64.791 63.100 -0.072 0.000 0.812 194 P CB 0.195 31.883 31.700 -0.021 0.000 0.792 195 T N -6.081 108.401 114.554 -0.120 0.000 2.841 195 T HA 0.356 4.706 4.350 -0.001 0.000 0.296 195 T C 0.922 175.525 174.700 -0.162 0.000 1.166 195 T CA -0.360 61.669 62.100 -0.118 0.000 1.007 195 T CB 1.028 69.848 68.868 -0.080 0.000 1.253 195 T HN -0.317 nan 8.240 nan 0.000 0.511 196 T N 1.895 116.360 114.554 -0.149 0.000 2.746 196 T HA 0.047 4.396 4.350 -0.001 0.000 0.267 196 T C -1.091 173.523 174.700 -0.143 0.000 1.039 196 T CA 1.773 63.766 62.100 -0.179 0.000 1.142 196 T CB -1.325 67.467 68.868 -0.128 0.000 0.866 196 T HN 0.538 nan 8.240 nan 0.000 0.444 197 P HA 0.017 nan 4.420 nan 0.000 0.222 197 P C 0.645 177.896 177.300 -0.081 0.000 1.147 197 P CA 0.933 63.989 63.100 -0.073 0.000 0.790 197 P CB -0.179 31.490 31.700 -0.053 0.000 0.780 198 N N -1.117 117.519 118.700 -0.107 0.000 2.398 198 N HA 0.088 4.828 4.740 -0.001 0.000 0.188 198 N C 0.137 175.558 175.510 -0.148 0.000 1.122 198 N CA -0.043 52.941 53.050 -0.109 0.000 0.866 198 N CB -0.326 38.095 38.487 -0.111 0.000 0.970 198 N HN 0.131 nan 8.380 nan 0.000 0.462 199 I N 2.310 122.777 120.570 -0.172 0.000 2.372 199 I HA 0.005 4.174 4.170 -0.001 0.000 0.298 199 I C -0.176 176.005 176.117 0.107 0.000 1.137 199 I CA -0.163 61.056 61.300 -0.135 0.000 1.314 199 I CB -0.090 37.771 38.000 -0.232 0.000 1.444 199 I HN -0.015 nan 8.210 nan 0.000 0.541 200 L N 7.733 129.107 121.223 0.252 0.000 2.499 200 L HA -0.031 4.309 4.340 -0.001 0.000 0.273 200 L C 0.227 177.195 176.870 0.163 0.000 1.195 200 L CA -0.050 54.818 54.840 0.046 0.000 0.882 200 L CB -0.441 41.645 42.059 0.045 0.000 1.133 200 L HN 0.579 nan 8.230 nan 0.000 0.483 201 Y N 0.697 121.103 120.300 0.176 0.000 4.177 201 Y HA -0.338 4.212 4.550 -0.001 0.000 0.227 201 Y C 1.700 177.752 175.900 0.254 0.000 1.154 201 Y CA 0.994 59.208 58.100 0.190 0.000 1.887 201 Y CB -1.951 36.611 38.460 0.171 0.000 1.594 201 Y HN 0.626 nan 8.280 nan 0.000 0.668 202 K N 0.662 121.245 120.400 0.304 0.000 2.015 202 K HA -0.311 4.009 4.320 -0.001 0.000 0.216 202 K C 1.603 178.367 176.600 0.274 0.000 1.052 202 K CA 2.396 58.860 56.287 0.296 0.000 0.937 202 K CB -0.030 32.562 32.500 0.154 0.000 0.719 202 K HN 0.428 nan 8.250 nan 0.000 0.446 203 E N 0.733 121.052 120.200 0.199 0.000 2.049 203 E HA -0.208 4.142 4.350 -0.001 0.000 0.198 203 E C 1.935 178.629 176.600 0.157 0.000 1.007 203 E CA 1.941 58.433 56.400 0.154 0.000 0.809 203 E CB -0.118 29.648 29.700 0.111 0.000 0.749 203 E HN 0.442 nan 8.360 nan 0.000 0.450 204 E N -0.060 120.259 120.200 0.197 0.000 2.106 204 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 204 E C 2.152 178.824 176.600 0.120 0.000 0.984 204 E CA 0.601 57.068 56.400 0.111 0.000 0.806 204 E CB -0.105 29.682 29.700 0.146 0.000 0.750 204 E HN 0.186 nan 8.360 nan 0.000 0.458 205 L N 0.946 122.351 121.223 0.303 0.000 2.046 205 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 205 L C 2.251 179.310 176.870 0.315 0.000 1.077 205 L CA 1.295 56.342 54.840 0.345 0.000 0.747 205 L CB -0.313 42.032 42.059 0.477 0.000 0.896 205 L HN 0.135 nan 8.230 nan 0.000 0.432 206 E N -0.202 120.158 120.200 0.267 0.000 2.204 206 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 206 E C 2.007 178.682 176.600 0.125 0.000 0.989 206 E CA 0.782 57.303 56.400 0.202 0.000 0.824 206 E CB 0.046 29.863 29.700 0.195 0.000 0.756 206 E HN 0.547 nan 8.360 nan 0.000 0.477 207 E N 0.614 120.865 120.200 0.086 0.000 2.106 207 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 207 E C 2.096 178.705 176.600 0.013 0.000 0.984 207 E CA 0.671 57.087 56.400 0.026 0.000 0.806 207 E CB -0.013 29.679 29.700 -0.014 0.000 0.750 207 E HN 0.282 nan 8.360 nan 0.000 0.458 208 I N 1.125 121.703 120.570 0.013 0.000 2.252 208 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 208 I C 2.779 178.950 176.117 0.089 0.000 1.102 208 I CA 1.166 62.453 61.300 -0.021 0.000 1.385 208 I CB -0.217 37.645 38.000 -0.229 0.000 1.064 208 I HN 0.131 nan 8.210 nan 0.000 0.414 209 Q N 0.436 120.386 119.800 0.251 0.000 2.119 209 Q HA -0.228 4.112 4.340 -0.001 0.000 0.201 209 Q C 2.274 178.310 176.000 0.061 0.000 0.972 209 Q CA 1.243 57.176 55.803 0.216 0.000 0.847 209 Q CB 0.143 28.940 28.738 0.099 0.000 0.903 209 Q HN 0.461 nan 8.270 nan 0.000 0.433 210 Q N 0.329 120.149 119.800 0.033 0.000 2.119 210 Q HA -0.153 4.186 4.340 -0.001 0.000 0.201 210 Q C 1.741 177.700 176.000 -0.069 0.000 0.972 210 Q CA 1.284 57.078 55.803 -0.015 0.000 0.847 210 Q CB -0.084 28.648 28.738 -0.011 0.000 0.903 210 Q HN 0.304 nan 8.270 nan 0.000 0.433 211 K N -0.691 119.645 120.400 -0.107 0.000 2.228 211 K HA -0.074 4.246 4.320 -0.001 0.000 0.202 211 K C -0.043 176.251 176.600 -0.510 0.000 1.051 211 K CA 0.630 56.737 56.287 -0.300 0.000 0.960 211 K CB 0.358 32.663 32.500 -0.326 0.000 0.743 211 K HN 0.055 nan 8.250 nan 0.000 0.458 212 Y N 0.539 120.783 120.300 -0.093 0.000 2.495 212 Y HA 0.249 4.799 4.550 -0.001 0.000 0.362 212 Y C -2.028 173.848 175.900 -0.039 0.000 0.956 212 Y CA -2.206 55.841 58.100 -0.087 0.000 1.127 212 Y CB 1.321 39.617 38.460 -0.274 0.000 1.173 212 Y HN 0.111 nan 8.280 nan 0.000 0.639 213 P HA -0.162 nan 4.420 nan 0.000 0.219 213 P C 0.349 177.690 177.300 0.069 0.000 1.146 213 P CA 1.610 64.730 63.100 0.035 0.000 0.808 213 P CB 0.593 32.286 31.700 -0.012 0.000 0.779 214 D N -0.906 119.562 120.400 0.113 0.000 2.349 214 D HA 0.033 4.672 4.640 -0.001 0.000 0.214 214 D C 0.876 177.336 176.300 0.267 0.000 1.063 214 D CA 0.421 54.492 54.000 0.118 0.000 0.847 214 D CB -0.120 40.724 40.800 0.073 0.000 0.933 214 D HN 0.317 nan 8.370 nan 0.000 0.513 215 N N -0.817 118.105 118.700 0.370 0.000 2.166 215 N HA 0.095 4.834 4.740 -0.001 0.000 0.213 215 N C -0.668 175.178 175.510 0.560 0.000 1.222 215 N CA -0.194 53.184 53.050 0.547 0.000 0.900 215 N CB 1.173 40.007 38.487 0.577 0.000 1.055 215 N HN -0.071 nan 8.380 nan 0.000 0.515 216 F N 1.349 121.367 119.950 0.114 0.000 2.573 216 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 216 F C -1.235 174.537 175.800 -0.046 0.000 1.148 216 F CA -1.162 56.789 58.000 -0.081 0.000 0.940 216 F CB 1.317 40.100 39.000 -0.362 0.000 1.214 216 F HN -0.307 nan 8.300 nan 0.000 0.448 217 R N 6.107 126.134 120.500 -0.788 0.000 2.494 217 R HA 0.753 5.092 4.340 -0.001 0.000 0.305 217 R C -2.206 173.495 176.300 -0.998 0.000 0.959 217 R CA -0.909 54.723 56.100 -0.780 0.000 0.864 217 R CB 1.678 31.535 30.300 -0.737 0.000 1.159 217 R HN 0.733 nan 8.270 nan 0.000 0.446 218 L N 3.226 123.997 121.223 -0.754 0.000 2.325 218 L HA 0.523 4.863 4.340 -0.001 0.000 0.281 218 L C -1.388 175.290 176.870 -0.320 0.000 1.004 218 L CA 0.165 54.694 54.840 -0.518 0.000 0.823 218 L CB 2.241 44.022 42.059 -0.465 0.000 1.236 218 L HN 0.655 nan 8.230 nan 0.000 0.415 219 T N 4.518 119.002 114.554 -0.118 0.000 2.848 219 T HA 0.568 4.917 4.350 -0.001 0.000 0.285 219 T C -1.216 173.488 174.700 0.007 0.000 0.995 219 T CA -0.188 61.895 62.100 -0.028 0.000 0.970 219 T CB 0.786 69.791 68.868 0.229 0.000 0.976 219 T HN 0.262 nan 8.240 nan 0.000 0.441 220 Y N 0.928 121.321 120.300 0.155 0.000 2.420 220 Y HA 0.683 5.233 4.550 -0.001 0.000 0.334 220 Y C 0.220 176.164 175.900 0.074 0.000 1.094 220 Y CA -1.746 56.423 58.100 0.115 0.000 1.126 220 Y CB 1.562 40.065 38.460 0.071 0.000 1.217 220 Y HN 0.747 nan 8.280 nan 0.000 0.462 221 A N 3.800 126.746 122.820 0.211 0.000 2.483 221 A HA 0.633 4.953 4.320 -0.001 0.000 0.308 221 A C -1.384 176.192 177.584 -0.014 0.000 1.291 221 A CA -0.531 51.559 52.037 0.088 0.000 0.774 221 A CB -0.228 18.829 19.000 0.095 0.000 1.134 221 A HN 0.520 nan 8.150 nan 0.000 0.471 222 I N 3.604 124.145 120.570 -0.048 0.000 2.310 222 I HA 0.122 4.291 4.170 -0.001 0.000 0.287 222 I C 1.681 177.703 176.117 -0.158 0.000 1.073 222 I CA 0.008 61.238 61.300 -0.116 0.000 1.216 222 I CB 0.095 38.030 38.000 -0.107 0.000 1.415 222 I HN 0.736 nan 8.210 nan 0.000 0.480 223 S N 6.229 121.794 115.700 -0.226 0.000 2.374 223 S HA -0.184 4.286 4.470 -0.001 0.000 0.227 223 S C 1.525 175.999 174.600 -0.210 0.000 1.037 223 S CA 0.921 58.910 58.200 -0.352 0.000 1.024 223 S CB -0.083 62.858 63.200 -0.432 0.000 0.861 223 S HN 0.581 nan 8.310 nan 0.000 0.456 224 R N 1.212 121.636 120.500 -0.126 0.000 2.310 224 R HA 0.307 4.646 4.340 -0.001 0.000 0.202 224 R C 0.954 177.212 176.300 -0.069 0.000 0.933 224 R CA 0.506 56.557 56.100 -0.080 0.000 1.054 224 R CB -0.424 29.844 30.300 -0.053 0.000 0.985 224 R HN 0.705 nan 8.270 nan 0.000 0.489 225 E N -0.374 119.778 120.200 -0.079 0.000 2.541 225 E HA 0.124 4.474 4.350 -0.001 0.000 0.219 225 E C -0.245 176.326 176.600 -0.048 0.000 0.922 225 E CA 0.058 56.425 56.400 -0.056 0.000 1.095 225 E CB 0.919 30.586 29.700 -0.055 0.000 1.112 225 E HN 0.163 nan 8.360 nan 0.000 0.516 226 Q N 0.497 120.256 119.800 -0.068 0.000 2.389 226 Q HA 0.403 4.742 4.340 -0.001 0.000 0.277 226 Q C -1.023 174.933 176.000 -0.074 0.000 1.082 226 Q CA -0.938 54.833 55.803 -0.053 0.000 0.810 226 Q CB 2.207 30.924 28.738 -0.035 0.000 1.374 226 Q HN -0.225 nan 8.270 nan 0.000 0.422 227 K N 1.863 122.236 120.400 -0.046 0.000 2.259 227 K HA 0.358 4.677 4.320 -0.001 0.000 0.252 227 K C -0.512 176.072 176.600 -0.026 0.000 0.936 227 K CA -0.541 55.720 56.287 -0.043 0.000 0.810 227 K CB 1.609 34.094 32.500 -0.025 0.000 1.143 227 K HN 0.801 nan 8.250 nan 0.000 0.427 228 N N 0.981 119.669 118.700 -0.021 0.000 2.408 228 N HA 0.181 4.920 4.740 -0.001 0.000 0.260 228 N C -1.967 173.545 175.510 0.003 0.000 1.242 228 N CA -1.387 51.663 53.050 -0.001 0.000 0.959 228 N CB 0.601 39.098 38.487 0.017 0.000 1.201 228 N HN -0.023 nan 8.380 nan 0.000 0.511 229 P HA -0.142 nan 4.420 nan 0.000 0.220 229 P C 0.532 177.835 177.300 0.005 0.000 1.144 229 P CA 1.436 64.538 63.100 0.003 0.000 0.800 229 P CB 0.118 31.817 31.700 -0.001 0.000 0.772 230 Q N -2.128 117.678 119.800 0.010 0.000 2.403 230 Q HA 0.294 4.633 4.340 -0.001 0.000 0.203 230 Q C 1.513 177.521 176.000 0.013 0.000 0.932 230 Q CA 0.842 56.653 55.803 0.013 0.000 0.945 230 Q CB -0.521 28.228 28.738 0.019 0.000 1.045 230 Q HN 0.216 nan 8.270 nan 0.000 0.511 231 G N -1.126 107.680 108.800 0.010 0.000 2.175 231 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.244 231 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.244 231 G C 0.455 175.360 174.900 0.009 0.000 0.982 231 G CA -0.291 44.813 45.100 0.007 0.000 0.641 231 G HN 0.611 nan 8.290 nan 0.000 0.527 232 G N -0.531 108.280 108.800 0.019 0.000 2.547 232 G HA2 0.583 4.542 3.960 -0.001 0.000 0.291 232 G HA3 0.583 4.542 3.960 -0.001 0.000 0.291 232 G C 0.260 175.153 174.900 -0.012 0.000 1.211 232 G CA -0.647 44.473 45.100 0.032 0.000 0.950 232 G HN 0.491 nan 8.290 nan 0.000 0.504 233 R N -0.780 119.698 120.500 -0.037 0.000 2.679 233 R HA 0.109 4.448 4.340 -0.001 0.000 0.268 233 R C 0.243 176.305 176.300 -0.397 0.000 1.044 233 R CA -0.280 55.682 56.100 -0.229 0.000 1.105 233 R CB 0.478 30.590 30.300 -0.313 0.000 0.989 233 R HN 0.433 nan 8.270 nan 0.000 0.447 234 M N 3.434 122.799 119.600 -0.392 0.000 2.184 234 M HA 0.155 4.634 4.480 -0.001 0.000 0.351 234 M C -1.584 174.433 176.300 -0.472 0.000 1.395 234 M CA 0.535 55.661 55.300 -0.290 0.000 1.117 234 M CB 0.226 32.744 32.600 -0.137 0.000 1.708 234 M HN 0.346 nan 8.290 nan 0.000 0.468 235 Y N 3.416 123.731 120.300 0.026 0.000 2.630 235 Y HA 0.399 4.948 4.550 -0.001 0.000 0.337 235 Y C 0.996 176.921 175.900 0.040 0.000 1.051 235 Y CA -0.877 57.238 58.100 0.025 0.000 1.121 235 Y CB 0.858 39.329 38.460 0.017 0.000 1.299 235 Y HN 0.704 nan 8.280 nan 0.000 0.498 236 I N 0.909 121.616 120.570 0.227 0.000 2.248 236 I HA -0.369 3.800 4.170 -0.001 0.000 0.248 236 I C 2.188 178.379 176.117 0.124 0.000 1.107 236 I CA 1.979 63.370 61.300 0.153 0.000 1.373 236 I CB -0.098 37.985 38.000 0.138 0.000 1.055 236 I HN 0.868 nan 8.210 nan 0.000 0.418 237 Q N -0.274 119.603 119.800 0.129 0.000 2.226 237 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 237 Q C 1.405 177.455 176.000 0.084 0.000 0.975 237 Q CA 1.700 57.557 55.803 0.091 0.000 0.866 237 Q CB -0.440 28.343 28.738 0.075 0.000 0.915 237 Q HN 0.503 nan 8.270 nan 0.000 0.440 238 D N 0.672 121.137 120.400 0.108 0.000 2.144 238 D HA -0.084 4.556 4.640 -0.001 0.000 0.200 238 D C 1.998 178.340 176.300 0.071 0.000 0.978 238 D CA 0.723 54.771 54.000 0.080 0.000 0.833 238 D CB -0.011 40.838 40.800 0.082 0.000 0.961 238 D HN 0.224 nan 8.370 nan 0.000 0.470 239 R N 0.719 121.281 120.500 0.103 0.000 2.115 239 R HA -0.012 4.327 4.340 -0.001 0.000 0.226 239 R C 2.419 178.817 176.300 0.163 0.000 1.100 239 R CA 0.244 56.438 56.100 0.158 0.000 0.980 239 R CB -0.890 29.520 30.300 0.182 0.000 0.875 239 R HN 0.150 nan 8.270 nan 0.000 0.445 240 V N 1.188 121.149 119.914 0.079 0.000 2.358 240 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 240 V C 2.500 178.610 176.094 0.026 0.000 1.047 240 V CA 1.787 64.104 62.300 0.029 0.000 1.035 240 V CB -0.782 31.046 31.823 0.009 0.000 0.658 240 V HN 0.281 nan 8.190 nan 0.000 0.452 241 A N -0.448 122.382 122.820 0.017 0.000 1.933 241 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 241 A C 2.279 179.846 177.584 -0.028 0.000 1.175 241 A CA 1.909 53.940 52.037 -0.009 0.000 0.628 241 A CB -0.507 18.491 19.000 -0.004 0.000 0.814 241 A HN 0.614 nan 8.150 nan 0.000 0.444 242 E N -0.859 119.311 120.200 -0.051 0.000 2.118 242 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 242 E C 0.659 177.071 176.600 -0.313 0.000 0.992 242 E CA 1.397 57.681 56.400 -0.194 0.000 0.804 242 E CB -0.086 29.456 29.700 -0.263 0.000 0.741 242 E HN 0.848 nan 8.360 nan 0.000 0.458 243 H N -1.479 117.639 119.070 0.080 0.000 2.486 243 H HA 0.368 4.924 4.556 -0.001 0.000 0.284 243 H C 1.057 176.434 175.328 0.082 0.000 1.103 243 H CA 0.210 56.341 56.048 0.140 0.000 1.089 243 H CB 0.944 30.861 29.762 0.260 0.000 1.603 243 H HN 0.205 nan 8.280 nan 0.000 0.557 244 A N 0.792 123.667 122.820 0.091 0.000 1.892 244 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 244 A C 1.797 179.444 177.584 0.103 0.000 1.188 244 A CA 2.227 54.289 52.037 0.041 0.000 0.631 244 A CB -0.245 18.738 19.000 -0.029 0.000 0.822 244 A HN 0.347 nan 8.150 nan 0.000 0.447 245 D N -0.547 119.926 120.400 0.120 0.000 2.117 245 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 245 D C 2.239 178.672 176.300 0.222 0.000 0.987 245 D CA 1.665 55.768 54.000 0.173 0.000 0.829 245 D CB -0.499 40.377 40.800 0.127 0.000 0.961 245 D HN 0.691 nan 8.370 nan 0.000 0.460 246 Q N 0.124 120.071 119.800 0.245 0.000 2.084 246 Q HA -0.063 4.277 4.340 -0.001 0.000 0.202 246 Q C 2.570 178.759 176.000 0.316 0.000 0.978 246 Q CA 0.727 56.708 55.803 0.296 0.000 0.844 246 Q CB -0.110 28.894 28.738 0.443 0.000 0.898 246 Q HN 0.295 nan 8.270 nan 0.000 0.426 247 L N -0.175 121.215 121.223 0.277 0.000 2.046 247 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 247 L C 2.354 179.335 176.870 0.184 0.000 1.077 247 L CA 1.144 56.094 54.840 0.183 0.000 0.747 247 L CB -0.625 41.444 42.059 0.017 0.000 0.896 247 L HN 0.522 nan 8.230 nan 0.000 0.432 248 W N 1.333 122.615 121.300 -0.031 0.000 2.358 248 W HA -0.238 4.421 4.660 -0.001 0.000 0.303 248 W C 2.234 178.747 176.519 -0.009 0.000 1.208 248 W CA 1.427 58.713 57.345 -0.097 0.000 1.274 248 W CB -0.097 29.269 29.460 -0.157 0.000 1.138 248 W HN 0.275 nan 8.180 nan 0.000 0.515 249 Q N 0.618 120.337 119.800 -0.135 0.000 2.084 249 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 249 Q C 2.434 178.343 176.000 -0.151 0.000 0.978 249 Q CA 2.051 57.716 55.803 -0.230 0.000 0.844 249 Q CB -0.569 28.152 28.738 -0.028 0.000 0.898 249 Q HN 0.382 nan 8.270 nan 0.000 0.426 250 L N 0.140 121.377 121.223 0.023 0.000 2.093 250 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 250 L C 2.262 179.179 176.870 0.078 0.000 1.085 250 L CA 0.832 55.743 54.840 0.117 0.000 0.755 250 L CB -0.335 41.901 42.059 0.295 0.000 0.904 250 L HN 0.261 nan 8.230 nan 0.000 0.435 251 I N -0.138 120.453 120.570 0.035 0.000 2.454 251 I HA -0.269 3.900 4.170 -0.001 0.000 0.254 251 I C 2.294 178.398 176.117 -0.021 0.000 1.156 251 I CA 1.223 62.580 61.300 0.095 0.000 1.433 251 I CB -0.225 37.900 38.000 0.209 0.000 1.082 251 I HN 0.223 nan 8.210 nan 0.000 0.432 252 K N 0.400 120.600 120.400 -0.333 0.000 2.362 252 K HA -0.106 4.213 4.320 -0.001 0.000 0.200 252 K C 0.885 177.457 176.600 -0.047 0.000 1.046 252 K CA 0.183 56.289 56.287 -0.301 0.000 0.952 252 K CB -0.306 31.860 32.500 -0.558 0.000 0.753 252 K HN 0.230 nan 8.250 nan 0.000 0.466 253 N N 2.277 120.972 118.700 -0.007 0.000 2.497 253 N HA -0.078 4.661 4.740 -0.001 0.000 0.268 253 N C 0.891 176.446 175.510 0.075 0.000 1.171 253 N CA 0.286 53.362 53.050 0.044 0.000 0.948 253 N CB 1.098 39.630 38.487 0.074 0.000 1.069 253 N HN 0.198 nan 8.380 nan 0.000 0.460 254 Q N 2.854 122.693 119.800 0.064 0.000 2.297 254 Q HA -0.139 4.200 4.340 -0.001 0.000 0.208 254 Q C 0.354 176.398 176.000 0.074 0.000 0.981 254 Q CA 1.377 57.214 55.803 0.057 0.000 0.876 254 Q CB -0.025 28.741 28.738 0.045 0.000 0.921 254 Q HN 0.525 nan 8.270 nan 0.000 0.446 255 K N 0.571 121.038 120.400 0.111 0.000 2.358 255 K HA 0.160 4.480 4.320 -0.001 0.000 0.197 255 K C -0.232 176.527 176.600 0.264 0.000 1.025 255 K CA 0.050 56.443 56.287 0.176 0.000 1.104 255 K CB 0.822 33.419 32.500 0.162 0.000 0.855 255 K HN 0.092 nan 8.250 nan 0.000 0.531 256 T N 1.141 115.820 114.554 0.208 0.000 2.869 256 T HA 0.169 4.518 4.350 -0.001 0.000 0.295 256 T C -0.585 174.248 174.700 0.223 0.000 0.987 256 T CA -0.033 62.228 62.100 0.269 0.000 1.109 256 T CB 0.594 69.603 68.868 0.235 0.000 0.932 256 T HN 0.107 nan 8.240 nan 0.000 0.518 257 H N 0.514 119.719 119.070 0.225 0.000 2.572 257 H HA 0.560 5.116 4.556 -0.001 0.000 0.359 257 H C -0.143 175.273 175.328 0.147 0.000 1.134 257 H CA -0.336 55.826 56.048 0.190 0.000 1.187 257 H CB 1.594 31.486 29.762 0.216 0.000 1.597 257 H HN 0.495 nan 8.280 nan 0.000 0.524 258 T N 2.791 117.391 114.554 0.076 0.000 2.841 258 T HA 0.407 4.756 4.350 -0.001 0.000 0.283 258 T C -1.228 173.210 174.700 -0.436 0.000 1.000 258 T CA -0.688 61.369 62.100 -0.072 0.000 0.977 258 T CB 0.564 69.355 68.868 -0.128 0.000 0.979 258 T HN 0.320 nan 8.240 nan 0.000 0.446 259 Y N 2.280 122.475 120.300 -0.175 0.000 2.350 259 Y HA 0.576 5.125 4.550 -0.002 0.000 0.338 259 Y C -0.230 175.569 175.900 -0.169 0.000 0.961 259 Y CA -1.478 56.533 58.100 -0.147 0.000 1.100 259 Y CB 1.153 39.594 38.460 -0.032 0.000 1.179 259 Y HN 0.371 nan 8.280 nan 0.000 0.454 260 I N 3.412 123.930 120.570 -0.086 0.000 2.389 260 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 260 I C -0.495 175.635 176.117 0.021 0.000 0.999 260 I CA -0.742 60.526 61.300 -0.053 0.000 1.129 260 I CB 1.088 39.034 38.000 -0.090 0.000 1.288 260 I HN 0.674 nan 8.210 nan 0.000 0.444 261 C N 4.590 123.900 119.300 0.017 0.000 2.782 261 C HA 0.903 5.362 4.460 -0.001 0.000 0.328 261 C C 0.381 175.277 174.990 -0.156 0.000 1.145 261 C CA 0.883 59.888 59.018 -0.021 0.000 1.358 261 C CB 0.803 28.596 27.740 0.087 0.000 1.841 261 C HN 1.129 nan 8.230 nan 0.000 0.477 262 G N 3.643 112.142 108.800 -0.501 0.000 2.233 262 G HA2 0.085 4.045 3.960 -0.001 0.000 0.162 262 G HA3 0.085 4.045 3.960 -0.001 0.000 0.162 262 G C -1.193 173.195 174.900 -0.853 0.000 1.327 262 G CA -0.518 44.179 45.100 -0.672 0.000 1.187 262 G HN 0.939 nan 8.290 nan 0.000 0.479 263 L N 1.443 122.393 121.223 -0.455 0.000 2.513 263 L HA 0.374 4.714 4.340 -0.001 0.000 0.272 263 L C 1.283 178.002 176.870 -0.251 0.000 1.187 263 L CA -0.371 54.266 54.840 -0.339 0.000 0.895 263 L CB 0.454 42.414 42.059 -0.165 0.000 1.147 263 L HN 0.607 nan 8.230 nan 0.000 0.483 264 R N 2.472 122.844 120.500 -0.213 0.000 2.570 264 R HA 0.263 4.602 4.340 -0.001 0.000 0.277 264 R C 0.986 177.243 176.300 -0.072 0.000 1.039 264 R CA 1.176 57.213 56.100 -0.106 0.000 1.065 264 R CB 0.255 30.525 30.300 -0.050 0.000 0.964 264 R HN 0.816 nan 8.270 nan 0.000 0.428 265 G N 3.849 112.625 108.800 -0.039 0.000 2.194 265 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.236 265 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.236 265 G C 0.737 175.624 174.900 -0.021 0.000 0.987 265 G CA 0.481 45.565 45.100 -0.027 0.000 0.635 265 G HN 0.690 nan 8.290 nan 0.000 0.520 266 M N -0.268 119.316 119.600 -0.027 0.000 2.476 266 M HA 0.331 4.811 4.480 -0.001 0.000 0.262 266 M C 1.744 178.073 176.300 0.048 0.000 1.079 266 M CA 2.220 57.517 55.300 -0.005 0.000 1.104 266 M CB -0.401 32.189 32.600 -0.017 0.000 1.409 266 M HN 0.163 nan 8.290 nan 0.000 0.467 267 E N 1.665 121.906 120.200 0.070 0.000 2.072 267 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 267 E C 1.811 178.496 176.600 0.141 0.000 0.985 267 E CA 1.701 58.187 56.400 0.143 0.000 0.801 267 E CB -0.213 29.583 29.700 0.161 0.000 0.750 267 E HN 0.571 nan 8.360 nan 0.000 0.452 268 E N 0.290 120.542 120.200 0.087 0.000 2.049 268 E HA -0.178 4.171 4.350 -0.001 0.000 0.198 268 E C 2.187 178.829 176.600 0.070 0.000 1.007 268 E CA 1.542 57.985 56.400 0.071 0.000 0.809 268 E CB -0.817 28.904 29.700 0.035 0.000 0.749 268 E HN 0.378 nan 8.360 nan 0.000 0.450 269 G N 0.239 109.071 108.800 0.052 0.000 2.432 269 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 269 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 269 G C 1.633 176.569 174.900 0.060 0.000 1.135 269 G CA 0.736 45.863 45.100 0.045 0.000 0.767 269 G HN 0.176 nan 8.290 nan 0.000 0.550 270 I N 0.860 121.486 120.570 0.094 0.000 2.252 270 I HA -0.121 4.049 4.170 -0.001 0.000 0.245 270 I C 2.215 178.400 176.117 0.113 0.000 1.102 270 I CA 1.103 62.471 61.300 0.114 0.000 1.385 270 I CB -0.141 37.971 38.000 0.186 0.000 1.064 270 I HN 0.042 nan 8.210 nan 0.000 0.414 271 D N 1.068 121.581 120.400 0.189 0.000 2.144 271 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 271 D C 2.259 178.621 176.300 0.103 0.000 0.984 271 D CA 1.491 55.642 54.000 0.253 0.000 0.834 271 D CB -0.112 40.873 40.800 0.308 0.000 0.955 271 D HN 0.335 nan 8.370 nan 0.000 0.465 272 A N 1.147 124.003 122.820 0.061 0.000 1.902 272 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 272 A C 2.325 179.881 177.584 -0.048 0.000 1.181 272 A CA 2.235 54.281 52.037 0.014 0.000 0.623 272 A CB -0.640 18.369 19.000 0.015 0.000 0.818 272 A HN 0.242 nan 8.150 nan 0.000 0.443 273 A N -0.295 122.489 122.820 -0.059 0.000 1.873 273 A HA -0.000 4.319 4.320 -0.001 0.000 0.215 273 A C 2.155 179.618 177.584 -0.201 0.000 1.186 273 A CA 1.446 53.426 52.037 -0.094 0.000 0.616 273 A CB -0.597 18.370 19.000 -0.055 0.000 0.823 273 A HN 0.461 nan 8.150 nan 0.000 0.442 274 L N -0.678 120.345 121.223 -0.333 0.000 2.141 274 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 274 L C 2.861 179.303 176.870 -0.713 0.000 1.094 274 L CA 1.312 55.761 54.840 -0.652 0.000 0.763 274 L CB -0.414 40.933 42.059 -1.186 0.000 0.908 274 L HN 0.497 nan 8.230 nan 0.000 0.437 275 S N -0.067 115.368 115.700 -0.442 0.000 2.368 275 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 275 S C 2.135 176.597 174.600 -0.230 0.000 1.030 275 S CA 1.275 59.363 58.200 -0.187 0.000 0.999 275 S CB -0.031 63.182 63.200 0.022 0.000 0.844 275 S HN 0.447 nan 8.310 nan 0.000 0.459 276 A N 1.067 123.767 122.820 -0.201 0.000 1.930 276 A HA 0.256 4.575 4.320 -0.001 0.000 0.217 276 A C 2.410 179.860 177.584 -0.224 0.000 1.175 276 A CA 1.726 53.663 52.037 -0.166 0.000 0.627 276 A CB -1.210 17.723 19.000 -0.112 0.000 0.815 276 A HN 0.709 nan 8.150 nan 0.000 0.443 277 A N -0.101 122.538 122.820 -0.301 0.000 1.873 277 A HA 0.220 4.539 4.320 -0.001 0.000 0.215 277 A C 2.501 179.719 177.584 -0.609 0.000 1.186 277 A CA 1.912 53.751 52.037 -0.330 0.000 0.616 277 A CB -1.016 17.835 19.000 -0.249 0.000 0.823 277 A HN 1.017 nan 8.150 nan 0.000 0.442 278 A N -0.122 122.090 122.820 -1.014 0.000 1.933 278 A HA 0.188 4.508 4.320 -0.001 0.000 0.218 278 A C 2.445 179.679 177.584 -0.583 0.000 1.175 278 A CA 1.897 53.101 52.037 -1.388 0.000 0.628 278 A CB -0.943 17.144 19.000 -1.522 0.000 0.814 278 A HN 1.079 nan 8.150 nan 0.000 0.444 279 A N -0.036 122.564 122.820 -0.366 0.000 2.024 279 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 279 A C 2.018 179.523 177.584 -0.131 0.000 1.164 279 A CA 1.797 53.721 52.037 -0.189 0.000 0.643 279 A CB -0.428 18.491 19.000 -0.136 0.000 0.806 279 A HN 0.570 nan 8.150 nan 0.000 0.451 280 K N -0.264 120.051 120.400 -0.142 0.000 2.280 280 K HA -0.100 4.220 4.320 -0.001 0.000 0.202 280 K C 0.750 177.337 176.600 -0.021 0.000 1.047 280 K CA 1.326 57.574 56.287 -0.066 0.000 0.942 280 K CB -0.029 32.440 32.500 -0.051 0.000 0.739 280 K HN 0.619 nan 8.250 nan 0.000 0.457 281 E N -0.274 119.915 120.200 -0.018 0.000 2.496 281 E HA 0.103 4.452 4.350 -0.001 0.000 0.200 281 E C 0.162 176.789 176.600 0.045 0.000 1.016 281 E CA -0.045 56.391 56.400 0.060 0.000 0.962 281 E CB 0.933 30.746 29.700 0.188 0.000 1.071 281 E HN 0.364 nan 8.360 nan 0.000 0.457 282 G N 1.296 110.095 108.800 -0.001 0.000 2.221 282 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.265 282 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.265 282 G C 0.082 174.990 174.900 0.014 0.000 1.041 282 G CA 0.229 45.333 45.100 0.006 0.000 0.807 282 G HN 0.193 nan 8.290 nan 0.000 0.502 283 V N 0.163 120.060 119.914 -0.029 0.000 2.555 283 V HA 0.625 4.744 4.120 -0.001 0.000 0.302 283 V C 0.537 176.593 176.094 -0.064 0.000 1.038 283 V CA -0.350 61.943 62.300 -0.012 0.000 0.887 283 V CB 2.091 33.912 31.823 -0.003 0.000 0.991 283 V HN 0.275 nan 8.190 nan 0.000 0.434 284 T N 4.932 119.491 114.554 0.007 0.000 2.794 284 T HA 0.066 4.415 4.350 -0.001 0.000 0.304 284 T C 0.803 175.529 174.700 0.043 0.000 0.973 284 T CA -0.095 62.006 62.100 0.002 0.000 0.972 284 T CB 0.194 69.060 68.868 -0.003 0.000 0.952 284 T HN 0.877 nan 8.240 nan 0.000 0.509 285 W N 3.741 124.922 121.300 -0.198 0.000 2.302 285 W HA -0.310 4.350 4.660 -0.001 0.000 0.320 285 W C 2.080 178.536 176.519 -0.106 0.000 1.241 285 W CA 1.890 59.118 57.345 -0.195 0.000 1.264 285 W CB -0.385 28.916 29.460 -0.266 0.000 1.154 285 W HN 0.760 nan 8.180 nan 0.000 0.483 286 S N 0.410 115.923 115.700 -0.312 0.000 2.387 286 S HA -0.273 4.197 4.470 -0.001 0.000 0.230 286 S C 1.319 175.693 174.600 -0.376 0.000 1.035 286 S CA 1.921 59.866 58.200 -0.424 0.000 1.014 286 S CB -0.867 62.213 63.200 -0.200 0.000 0.836 286 S HN 0.288 nan 8.310 nan 0.000 0.466 287 D N 0.059 120.330 120.400 -0.214 0.000 2.137 287 D HA 0.000 4.640 4.640 -0.001 0.000 0.202 287 D C 1.701 177.900 176.300 -0.168 0.000 0.970 287 D CA 1.067 54.974 54.000 -0.155 0.000 0.837 287 D CB -0.567 40.195 40.800 -0.063 0.000 0.981 287 D HN 0.532 nan 8.370 nan 0.000 0.475 288 Y N 1.747 121.905 120.300 -0.237 0.000 2.165 288 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 288 Y C 2.575 178.232 175.900 -0.405 0.000 1.155 288 Y CA 1.914 59.915 58.100 -0.165 0.000 1.164 288 Y CB -0.043 38.476 38.460 0.099 0.000 0.978 288 Y HN -0.061 nan 8.280 nan 0.000 0.513 289 Q N 0.184 119.552 119.800 -0.720 0.000 2.096 289 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 289 Q C 2.139 177.770 176.000 -0.616 0.000 0.982 289 Q CA 2.002 57.155 55.803 -1.084 0.000 0.850 289 Q CB -0.086 27.605 28.738 -1.745 0.000 0.901 289 Q HN 0.431 nan 8.270 nan 0.000 0.422 290 K N 0.163 120.289 120.400 -0.457 0.000 2.032 290 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 290 K C 1.725 178.181 176.600 -0.240 0.000 1.048 290 K CA 1.699 57.811 56.287 -0.291 0.000 0.927 290 K CB 0.048 32.414 32.500 -0.222 0.000 0.712 290 K HN 0.277 nan 8.250 nan 0.000 0.441 291 D N 0.672 120.912 120.400 -0.267 0.000 2.144 291 D HA -0.142 4.498 4.640 -0.001 0.000 0.199 291 D C 1.909 178.071 176.300 -0.231 0.000 0.984 291 D CA 0.937 54.791 54.000 -0.243 0.000 0.834 291 D CB -0.130 40.489 40.800 -0.302 0.000 0.955 291 D HN 0.146 nan 8.370 nan 0.000 0.465 292 L N 0.623 121.688 121.223 -0.264 0.000 2.046 292 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 292 L C 2.402 179.219 176.870 -0.089 0.000 1.077 292 L CA 1.265 56.017 54.840 -0.147 0.000 0.747 292 L CB -0.265 41.772 42.059 -0.037 0.000 0.896 292 L HN -0.013 nan 8.230 nan 0.000 0.432 293 K N -0.186 120.160 120.400 -0.091 0.000 2.057 293 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 293 K C 2.148 178.700 176.600 -0.080 0.000 1.049 293 K CA 1.197 57.458 56.287 -0.045 0.000 0.931 293 K CB -0.049 32.427 32.500 -0.040 0.000 0.714 293 K HN 0.000 nan 8.250 nan 0.000 0.440 294 K N 0.567 120.910 120.400 -0.095 0.000 2.148 294 K HA -0.033 4.286 4.320 -0.001 0.000 0.204 294 K C 1.686 178.241 176.600 -0.074 0.000 1.050 294 K CA 1.187 57.427 56.287 -0.079 0.000 0.942 294 K CB -0.248 32.201 32.500 -0.085 0.000 0.724 294 K HN 0.169 nan 8.250 nan 0.000 0.446 295 A N -0.496 122.269 122.820 -0.092 0.000 2.208 295 A HA 0.287 4.607 4.320 -0.001 0.000 0.209 295 A C 1.221 178.760 177.584 -0.075 0.000 1.161 295 A CA 0.815 52.804 52.037 -0.080 0.000 0.782 295 A CB -0.447 18.494 19.000 -0.099 0.000 0.816 295 A HN 0.319 nan 8.150 nan 0.000 0.477 296 G N -0.578 108.157 108.800 -0.109 0.000 2.160 296 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 296 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 296 G C 0.632 175.376 174.900 -0.261 0.000 1.022 296 G CA 0.458 45.471 45.100 -0.146 0.000 0.741 296 G HN 0.552 nan 8.290 nan 0.000 0.508 297 R N -1.291 119.023 120.500 -0.310 0.000 2.437 297 R HA 0.176 4.516 4.340 -0.001 0.000 0.257 297 R C 0.101 176.298 176.300 -0.173 0.000 0.927 297 R CA -0.289 55.576 56.100 -0.392 0.000 1.078 297 R CB 0.694 30.735 30.300 -0.432 0.000 1.161 297 R HN 0.442 nan 8.270 nan 0.000 0.529 298 W N 2.069 123.105 121.300 -0.440 0.000 2.453 298 W HA 0.285 4.945 4.660 -0.001 0.000 0.310 298 W C -1.604 174.708 176.519 -0.345 0.000 1.000 298 W CA -0.629 56.578 57.345 -0.229 0.000 1.367 298 W CB 0.725 30.123 29.460 -0.103 0.000 1.269 298 W HN 0.091 nan 8.180 nan 0.000 0.418 299 H N 3.031 121.769 119.070 -0.553 0.000 2.476 299 H HA 0.552 5.107 4.556 -0.001 0.000 0.328 299 H C -0.354 174.786 175.328 -0.315 0.000 1.073 299 H CA -0.559 55.273 56.048 -0.361 0.000 1.229 299 H CB 1.968 31.471 29.762 -0.432 0.000 1.432 299 H HN -0.002 nan 8.280 nan 0.000 0.477 300 V N 2.550 122.468 119.914 0.008 0.000 2.709 300 V HA 0.383 4.502 4.120 -0.001 0.000 0.308 300 V C -0.412 175.751 176.094 0.115 0.000 1.062 300 V CA -0.819 61.505 62.300 0.041 0.000 0.901 300 V CB 2.072 33.952 31.823 0.095 0.000 1.003 300 V HN 0.891 nan 8.190 nan 0.000 0.425 301 E N 2.840 123.117 120.200 0.128 0.000 2.378 301 E HA 0.549 4.898 4.350 -0.001 0.000 0.282 301 E C -0.936 175.765 176.600 0.169 0.000 0.910 301 E CA -0.327 56.191 56.400 0.196 0.000 0.816 301 E CB 1.692 31.550 29.700 0.264 0.000 1.359 301 E HN 0.889 nan 8.360 nan 0.000 0.397 302 T N 0.522 115.154 114.554 0.130 0.000 2.916 302 T HA 0.863 5.212 4.350 -0.001 0.000 0.292 302 T C -0.691 174.095 174.700 0.143 0.000 1.064 302 T CA -0.735 61.311 62.100 -0.089 0.000 1.011 302 T CB 1.067 69.858 68.868 -0.128 0.000 1.152 302 T HN 0.548 nan 8.240 nan 0.000 0.510 303 W N 0.000 121.312 121.300 0.020 0.000 2.388 303 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 303 W CA 0.000 57.346 57.345 0.002 0.000 1.226 303 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 303 W HN 0.000 nan 8.180 nan 0.000 0.535