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 2zw4_1_C DATA FIRST_RESID 9 DATA SEQUENCE TAHLRTARLE LTPLDPAADA RHLHHAYGDE EVXRWWTRPA CADPAETERY DATA SEQUENCE LTSCAAAPGA RLWTIRAPDG TVPGXAGLLG GTDVPGLTWL LRRDSWGHGY DATA SEQUENCE ATEAAAAVVG HALEDGGLDR VEAWIEAGNR RSLAVAARVG LTERARLAQH DATA SEQUENCE YPHRPGPHEX VVLGKARAEE PLTTLAVITE LPVRDVAATL RLVEAALGAR DATA SEQUENCE TAFAIGDPPE FAEAALTPWS AGPRFRLAAV PGPGPVEPVR LHLDAAGTAD DATA SEQUENCE SLHRRAVDAG ARVDGPPVRR PWGRSEFVIT LPEGHELTVS APV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.763 174.700 0.106 0.000 1.109 9 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 9 T CB 0.000 68.870 68.868 0.003 0.000 0.612 10 A N 1.276 124.239 122.820 0.238 0.000 2.296 10 A HA 0.631 4.951 4.320 -0.000 0.000 0.264 10 A C -0.524 177.271 177.584 0.353 0.000 1.097 10 A CA -0.070 52.131 52.037 0.273 0.000 0.811 10 A CB 0.159 19.266 19.000 0.179 0.000 1.072 10 A HN 0.552 nan 8.150 nan 0.000 0.495 11 H N 0.233 119.380 119.070 0.129 0.000 2.459 11 H HA 0.462 5.018 4.556 -0.000 0.000 0.332 11 H C -0.978 174.301 175.328 -0.082 0.000 1.094 11 H CA -0.170 55.930 56.048 0.086 0.000 1.224 11 H CB 1.141 30.934 29.762 0.051 0.000 1.449 11 H HN 0.428 nan 8.280 nan 0.000 0.484 12 L N 3.570 124.702 121.223 -0.152 0.000 2.329 12 L HA 0.504 4.844 4.340 -0.000 0.000 0.279 12 L C 0.255 177.044 176.870 -0.135 0.000 1.014 12 L CA -0.605 54.073 54.840 -0.271 0.000 0.814 12 L CB 2.086 43.781 42.059 -0.607 0.000 1.257 12 L HN 0.371 nan 8.230 nan 0.000 0.424 13 R N 1.281 121.723 120.500 -0.096 0.000 2.534 13 R HA 0.620 4.960 4.340 -0.000 0.000 0.301 13 R C -0.550 175.714 176.300 -0.060 0.000 0.961 13 R CA -0.225 55.843 56.100 -0.054 0.000 0.871 13 R CB 2.256 32.543 30.300 -0.021 0.000 1.170 13 R HN 0.871 nan 8.270 nan 0.000 0.446 14 T N -0.372 114.153 114.554 -0.049 0.000 2.718 14 T HA 0.496 4.846 4.350 -0.000 0.000 0.267 14 T C 1.237 175.925 174.700 -0.020 0.000 0.957 14 T CA -0.086 61.991 62.100 -0.039 0.000 1.025 14 T CB 1.150 69.994 68.868 -0.041 0.000 1.355 14 T HN 0.476 nan 8.240 nan 0.000 0.572 15 A N 1.141 123.953 122.820 -0.012 0.000 1.849 15 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 15 A C 2.260 179.846 177.584 0.004 0.000 1.202 15 A CA 1.918 53.953 52.037 -0.003 0.000 0.629 15 A CB -0.803 18.198 19.000 0.002 0.000 0.834 15 A HN 0.862 nan 8.150 nan 0.000 0.447 16 R N -1.710 118.800 120.500 0.017 0.000 2.373 16 R HA 0.465 4.805 4.340 -0.000 0.000 0.221 16 R C -0.135 176.167 176.300 0.002 0.000 0.893 16 R CA -0.113 56.002 56.100 0.024 0.000 1.049 16 R CB 0.035 30.376 30.300 0.068 0.000 1.119 16 R HN 0.406 nan 8.270 nan 0.000 0.535 17 L N 0.128 121.345 121.223 -0.010 0.000 2.332 17 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 17 L C -0.463 176.379 176.870 -0.047 0.000 1.016 17 L CA -1.009 53.801 54.840 -0.050 0.000 0.809 17 L CB 1.622 43.643 42.059 -0.063 0.000 1.280 17 L HN -0.104 nan 8.230 nan 0.000 0.447 18 E N 1.220 121.389 120.200 -0.051 0.000 2.218 18 E HA 0.464 4.814 4.350 -0.000 0.000 0.263 18 E C -1.523 175.061 176.600 -0.027 0.000 0.879 18 E CA -0.393 55.993 56.400 -0.023 0.000 0.762 18 E CB 1.546 31.251 29.700 0.009 0.000 1.166 18 E HN 0.398 nan 8.360 nan 0.000 0.415 19 L N 4.554 125.746 121.223 -0.052 0.000 2.264 19 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 19 L C 0.035 176.912 176.870 0.011 0.000 1.039 19 L CA -0.628 54.183 54.840 -0.048 0.000 0.829 19 L CB 0.872 42.779 42.059 -0.254 0.000 1.211 19 L HN 0.594 nan 8.230 nan 0.000 0.427 20 T N 0.952 115.531 114.554 0.042 0.000 2.795 20 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 20 T C -2.573 172.124 174.700 -0.006 0.000 0.980 20 T CA -2.318 59.700 62.100 -0.137 0.000 1.012 20 T CB 1.505 70.346 68.868 -0.046 0.000 0.936 20 T HN 0.155 nan 8.240 nan 0.000 0.457 21 P HA 0.024 nan 4.420 nan 0.000 0.260 21 P C 0.032 177.244 177.300 -0.147 0.000 1.172 21 P CA -0.416 62.533 63.100 -0.252 0.000 0.760 21 P CB 0.118 31.675 31.700 -0.238 0.000 0.773 22 L N 4.058 125.185 121.223 -0.161 0.000 2.628 22 L HA -0.014 4.326 4.340 -0.000 0.000 0.274 22 L C 0.184 177.016 176.870 -0.063 0.000 1.209 22 L CA 0.844 55.643 54.840 -0.068 0.000 0.930 22 L CB -0.491 41.531 42.059 -0.062 0.000 1.183 22 L HN 0.303 nan 8.230 nan 0.000 0.492 23 D N 6.483 126.871 120.400 -0.020 0.000 2.462 23 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 23 D C -1.886 174.407 176.300 -0.012 0.000 1.117 23 D CA -1.779 52.211 54.000 -0.017 0.000 0.900 23 D CB 1.420 42.222 40.800 0.003 0.000 1.039 23 D HN 0.310 nan 8.370 nan 0.000 0.516 24 P HA -0.294 nan 4.420 nan 0.000 0.217 24 P C 1.201 178.482 177.300 -0.032 0.000 1.162 24 P CA 1.967 65.044 63.100 -0.038 0.000 0.901 24 P CB 0.164 31.829 31.700 -0.057 0.000 0.793 25 A N -0.245 122.556 122.820 -0.031 0.000 1.859 25 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 25 A C 2.365 179.930 177.584 -0.031 0.000 1.198 25 A CA 2.869 54.887 52.037 -0.032 0.000 0.629 25 A CB -1.682 17.302 19.000 -0.026 0.000 0.830 25 A HN 0.246 nan 8.150 nan 0.000 0.446 26 A N -1.313 121.499 122.820 -0.014 0.000 2.072 26 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 26 A C 1.566 179.146 177.584 -0.006 0.000 1.156 26 A CA 1.436 53.467 52.037 -0.010 0.000 0.701 26 A CB -0.215 18.797 19.000 0.020 0.000 0.816 26 A HN 0.476 nan 8.150 nan 0.000 0.458 27 D N -0.013 120.403 120.400 0.026 0.000 2.301 27 D HA 0.143 4.783 4.640 -0.000 0.000 0.206 27 D C 2.124 178.459 176.300 0.058 0.000 0.979 27 D CA 0.996 55.048 54.000 0.087 0.000 0.874 27 D CB -0.322 40.543 40.800 0.109 0.000 0.968 27 D HN 0.353 nan 8.370 nan 0.000 0.510 28 A N 2.385 125.211 122.820 0.010 0.000 1.958 28 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 28 A C 2.110 179.708 177.584 0.022 0.000 1.178 28 A CA 1.473 53.516 52.037 0.010 0.000 0.642 28 A CB -0.461 18.513 19.000 -0.043 0.000 0.816 28 A HN 0.163 nan 8.150 nan 0.000 0.453 29 R N -0.672 119.783 120.500 -0.074 0.000 2.081 29 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 29 R C 1.827 178.151 176.300 0.039 0.000 1.131 29 R CA 1.903 57.943 56.100 -0.100 0.000 0.960 29 R CB -0.983 29.168 30.300 -0.248 0.000 0.856 29 R HN 0.795 nan 8.270 nan 0.000 0.436 30 H N 0.982 120.167 119.070 0.192 0.000 2.294 30 H HA 0.148 4.704 4.556 -0.000 0.000 0.306 30 H C 2.309 177.817 175.328 0.300 0.000 1.065 30 H CA 0.943 57.136 56.048 0.242 0.000 1.343 30 H CB -0.101 29.729 29.762 0.113 0.000 1.396 30 H HN -0.061 nan 8.280 nan 0.000 0.506 31 L N 0.476 121.908 121.223 0.349 0.000 2.263 31 L HA -0.237 4.102 4.340 -0.000 0.000 0.216 31 L C 2.089 179.163 176.870 0.340 0.000 1.111 31 L CA 1.166 56.204 54.840 0.329 0.000 0.773 31 L CB -0.426 41.832 42.059 0.330 0.000 0.906 31 L HN 0.435 nan 8.230 nan 0.000 0.439 32 H N -0.913 118.259 119.070 0.171 0.000 2.561 32 H HA -0.122 4.434 4.556 -0.000 0.000 0.278 32 H C 1.828 177.131 175.328 -0.042 0.000 1.014 32 H CA 1.162 57.240 56.048 0.050 0.000 1.211 32 H CB -0.044 29.679 29.762 -0.065 0.000 1.365 32 H HN 0.364 nan 8.280 nan 0.000 0.594 33 H N -1.585 117.482 119.070 -0.004 0.000 2.548 33 H HA 0.264 4.820 4.556 -0.000 0.000 0.268 33 H C 1.808 177.061 175.328 -0.124 0.000 0.975 33 H CA 0.794 56.797 56.048 -0.073 0.000 1.195 33 H CB 0.499 30.265 29.762 0.006 0.000 1.397 33 H HN 0.477 nan 8.280 nan 0.000 0.572 34 A N -0.477 122.331 122.820 -0.021 0.000 1.997 34 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 34 A C 1.369 178.786 177.584 -0.278 0.000 1.458 34 A CA 0.101 52.053 52.037 -0.141 0.000 0.692 34 A CB -0.746 18.149 19.000 -0.175 0.000 1.145 34 A HN 0.316 nan 8.150 nan 0.000 0.515 35 Y N 0.837 120.989 120.300 -0.247 0.000 2.483 35 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 35 Y C 2.393 178.082 175.900 -0.351 0.000 1.143 35 Y CA 0.999 58.904 58.100 -0.326 0.000 1.289 35 Y CB -0.120 38.200 38.460 -0.233 0.000 0.983 35 Y HN 0.397 nan 8.280 nan 0.000 0.556 36 G N -1.607 106.962 108.800 -0.384 0.000 2.986 36 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 36 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 36 G C -0.206 174.514 174.900 -0.301 0.000 1.156 36 G CA -0.099 44.691 45.100 -0.518 0.000 0.763 36 G HN 0.085 nan 8.290 nan 0.000 0.547 37 D N 1.026 121.280 120.400 -0.243 0.000 2.339 37 D HA 0.080 4.720 4.640 -0.000 0.000 0.241 37 D C 1.572 177.805 176.300 -0.111 0.000 1.183 37 D CA -0.420 53.483 54.000 -0.161 0.000 0.859 37 D CB 1.148 41.858 40.800 -0.149 0.000 1.067 37 D HN 0.487 nan 8.370 nan 0.000 0.484 38 E N 2.931 123.081 120.200 -0.083 0.000 2.268 38 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 38 E C 1.009 177.599 176.600 -0.016 0.000 0.995 38 E CA 0.771 57.142 56.400 -0.049 0.000 0.836 38 E CB 0.145 29.821 29.700 -0.040 0.000 0.763 38 E HN 0.476 nan 8.360 nan 0.000 0.491 39 E N 0.811 120.997 120.200 -0.022 0.000 2.208 39 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 39 E C 0.561 177.235 176.600 0.123 0.000 0.988 39 E CA 0.329 56.740 56.400 0.019 0.000 0.828 39 E CB 0.453 30.127 29.700 -0.044 0.000 0.763 39 E HN 0.117 nan 8.360 nan 0.000 0.478 43 W N 1.749 123.193 121.300 0.239 0.000 3.290 43 W HA 0.362 5.022 4.660 0.000 0.000 0.287 43 W C 0.593 177.244 176.519 0.221 0.000 1.288 43 W CA -0.587 56.877 57.345 0.198 0.000 1.725 43 W CB 0.295 29.843 29.460 0.148 0.000 1.103 43 W HN 0.018 nan 8.180 nan 0.000 0.670 44 W N 2.216 123.641 121.300 0.208 0.000 2.237 44 W HA 0.023 4.683 4.660 -0.000 0.000 0.335 44 W C 1.639 178.099 176.519 -0.099 0.000 1.230 44 W CA 0.663 58.048 57.345 0.066 0.000 1.253 44 W CB 1.199 30.663 29.460 0.007 0.000 1.129 44 W HN -0.161 nan 8.180 nan 0.000 0.590 45 T N 0.317 114.530 114.554 -0.567 0.000 3.025 45 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 45 T C 0.518 175.020 174.700 -0.331 0.000 1.126 45 T CA 0.747 62.311 62.100 -0.894 0.000 1.105 45 T CB 0.008 68.479 68.868 -0.661 0.000 0.884 45 T HN 0.526 nan 8.240 nan 0.000 0.522 46 R N -0.341 120.090 120.500 -0.116 0.000 2.764 46 R HA 0.730 5.070 4.340 -0.000 0.000 0.270 46 R C -3.393 172.619 176.300 -0.481 0.000 1.014 46 R CA -2.209 53.677 56.100 -0.358 0.000 0.904 46 R CB 0.379 30.599 30.300 -0.133 0.000 1.236 46 R HN -0.093 nan 8.270 nan 0.000 0.466 47 P HA 0.160 nan 4.420 nan 0.000 0.275 47 P C -0.569 176.607 177.300 -0.207 0.000 1.266 47 P CA -0.530 62.365 63.100 -0.341 0.000 0.793 47 P CB 0.377 31.924 31.700 -0.254 0.000 1.074 48 A N 0.295 123.029 122.820 -0.142 0.000 2.540 48 A HA 0.108 4.428 4.320 -0.000 0.000 0.239 48 A C 0.502 178.014 177.584 -0.120 0.000 1.061 48 A CA -0.124 51.832 52.037 -0.134 0.000 0.758 48 A CB -0.866 18.068 19.000 -0.110 0.000 0.991 48 A HN 0.618 nan 8.150 nan 0.000 0.502 49 C N 2.082 121.318 119.300 -0.107 0.000 2.662 49 C HA 0.349 4.809 4.460 -0.000 0.000 0.420 49 C C 2.069 177.087 174.990 0.046 0.000 1.314 49 C CA 0.340 59.328 59.018 -0.050 0.000 1.963 49 C CB 0.074 27.810 27.740 -0.007 0.000 2.686 49 C HN 0.981 nan 8.230 nan 0.000 0.609 50 A N 1.960 124.796 122.820 0.026 0.000 1.929 50 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 50 A C 0.580 178.211 177.584 0.079 0.000 1.176 50 A CA 1.758 53.816 52.037 0.035 0.000 0.628 50 A CB -0.203 18.792 19.000 -0.007 0.000 0.816 50 A HN 0.991 nan 8.150 nan 0.000 0.444 51 D N -4.871 115.540 120.400 0.018 0.000 2.615 51 D HA 0.392 5.032 4.640 -0.000 0.000 0.267 51 D C -2.802 173.113 176.300 -0.641 0.000 1.236 51 D CA -1.710 52.146 54.000 -0.241 0.000 0.839 51 D CB 0.229 40.928 40.800 -0.168 0.000 1.380 51 D HN -0.195 nan 8.370 nan 0.000 0.433 52 P HA -0.103 nan 4.420 nan 0.000 0.216 52 P C 1.279 178.394 177.300 -0.307 0.000 1.150 52 P CA 2.581 65.243 63.100 -0.730 0.000 0.837 52 P CB -0.033 31.380 31.700 -0.478 0.000 0.786 53 A N 0.024 122.705 122.820 -0.233 0.000 1.883 53 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 53 A C 2.338 179.862 177.584 -0.100 0.000 1.186 53 A CA 1.683 53.639 52.037 -0.134 0.000 0.624 53 A CB -1.296 17.640 19.000 -0.107 0.000 0.822 53 A HN 0.110 nan 8.150 nan 0.000 0.444 54 E N -0.804 119.337 120.200 -0.099 0.000 2.038 54 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 54 E C 2.218 178.792 176.600 -0.043 0.000 1.000 54 E CA 1.854 58.220 56.400 -0.057 0.000 0.803 54 E CB -0.401 29.268 29.700 -0.052 0.000 0.750 54 E HN 0.597 nan 8.360 nan 0.000 0.448 55 T N 1.057 115.580 114.554 -0.052 0.000 2.685 55 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 55 T C 1.773 176.426 174.700 -0.078 0.000 1.034 55 T CA 1.680 63.747 62.100 -0.055 0.000 1.149 55 T CB -0.255 68.672 68.868 0.097 0.000 0.860 55 T HN 0.284 nan 8.240 nan 0.000 0.449 56 E N 0.511 120.667 120.200 -0.073 0.000 2.051 56 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 56 E C 2.497 179.064 176.600 -0.056 0.000 0.991 56 E CA 0.938 57.297 56.400 -0.068 0.000 0.799 56 E CB -0.042 29.615 29.700 -0.071 0.000 0.748 56 E HN 0.333 nan 8.360 nan 0.000 0.449 57 R N -0.577 119.902 120.500 -0.036 0.000 2.080 57 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 57 R C 2.392 178.689 176.300 -0.006 0.000 1.137 57 R CA 1.824 57.912 56.100 -0.020 0.000 0.943 57 R CB -0.527 29.770 30.300 -0.004 0.000 0.846 57 R HN 0.232 nan 8.270 nan 0.000 0.431 58 Y N 1.345 121.567 120.300 -0.131 0.000 2.040 58 Y HA -0.282 4.268 4.550 -0.000 0.000 0.275 58 Y C 1.952 177.756 175.900 -0.160 0.000 1.171 58 Y CA 2.090 60.100 58.100 -0.150 0.000 1.123 58 Y CB -0.633 37.686 38.460 -0.235 0.000 0.963 58 Y HN 0.076 nan 8.280 nan 0.000 0.493 59 L N -0.831 120.265 121.223 -0.212 0.000 2.189 59 L HA -0.289 4.051 4.340 -0.000 0.000 0.214 59 L C 2.169 178.921 176.870 -0.197 0.000 1.097 59 L CA 1.785 56.475 54.840 -0.251 0.000 0.764 59 L CB -0.831 41.130 42.059 -0.162 0.000 0.900 59 L HN 0.302 nan 8.230 nan 0.000 0.436 60 T N -1.345 113.118 114.554 -0.152 0.000 2.809 60 T HA -0.109 4.241 4.350 -0.000 0.000 0.260 60 T C 2.102 176.722 174.700 -0.133 0.000 1.039 60 T CA 1.389 63.418 62.100 -0.118 0.000 1.141 60 T CB -0.168 68.651 68.868 -0.080 0.000 0.869 60 T HN 0.426 nan 8.240 nan 0.000 0.437 61 S N 1.362 116.970 115.700 -0.153 0.000 2.370 61 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 61 S C 2.410 176.899 174.600 -0.185 0.000 1.033 61 S CA 0.924 59.037 58.200 -0.144 0.000 1.011 61 S CB -1.204 61.917 63.200 -0.130 0.000 0.852 61 S HN 0.529 nan 8.310 nan 0.000 0.457 62 C N 2.171 121.299 119.300 -0.288 0.000 2.413 62 C HA -0.012 4.448 4.460 -0.000 0.000 0.277 62 C C 3.299 178.190 174.990 -0.166 0.000 1.228 62 C CA 0.812 59.672 59.018 -0.264 0.000 1.731 62 C CB -1.625 25.907 27.740 -0.346 0.000 2.042 62 C HN 0.717 nan 8.230 nan 0.000 0.468 63 A N 0.167 122.895 122.820 -0.154 0.000 1.940 63 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 63 A C 2.318 179.835 177.584 -0.111 0.000 1.176 63 A CA 2.222 54.182 52.037 -0.129 0.000 0.631 63 A CB -0.847 18.081 19.000 -0.120 0.000 0.814 63 A HN 0.636 nan 8.150 nan 0.000 0.446 64 A N 0.195 122.953 122.820 -0.103 0.000 1.877 64 A HA 0.336 4.656 4.320 -0.000 0.000 0.216 64 A C 1.689 179.228 177.584 -0.075 0.000 1.186 64 A CA 1.096 53.084 52.037 -0.081 0.000 0.620 64 A CB -1.377 17.579 19.000 -0.073 0.000 0.822 64 A HN 1.565 nan 8.150 nan 0.000 0.443 65 A N 1.014 123.784 122.820 -0.083 0.000 2.622 65 A HA 0.279 4.599 4.320 -0.000 0.000 0.235 65 A C -1.928 175.618 177.584 -0.063 0.000 1.013 65 A CA -0.034 51.959 52.037 -0.072 0.000 0.765 65 A CB -0.655 18.295 19.000 -0.083 0.000 0.921 65 A HN 0.416 nan 8.150 nan 0.000 0.506 66 P HA 0.191 nan 4.420 nan 0.000 0.265 66 P C 0.877 178.152 177.300 -0.042 0.000 1.222 66 P CA 1.468 64.543 63.100 -0.041 0.000 0.767 66 P CB 0.359 32.041 31.700 -0.031 0.000 0.801 67 G N 2.567 111.342 108.800 -0.042 0.000 2.159 67 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.256 67 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.256 67 G C 0.344 175.215 174.900 -0.049 0.000 0.977 67 G CA -0.000 45.078 45.100 -0.036 0.000 0.652 67 G HN 0.874 nan 8.290 nan 0.000 0.531 68 A N 0.576 123.353 122.820 -0.071 0.000 2.404 68 A HA 0.688 5.008 4.320 -0.000 0.000 0.273 68 A C 0.663 178.157 177.584 -0.149 0.000 1.144 68 A CA -0.084 51.899 52.037 -0.091 0.000 0.806 68 A CB 0.292 19.235 19.000 -0.096 0.000 1.080 68 A HN 0.349 nan 8.150 nan 0.000 0.509 69 R N 3.885 124.271 120.500 -0.191 0.000 2.363 69 R HA 0.355 4.695 4.340 -0.000 0.000 0.297 69 R C -1.231 174.659 176.300 -0.683 0.000 1.208 69 R CA -0.119 55.710 56.100 -0.452 0.000 1.121 69 R CB 0.280 30.349 30.300 -0.386 0.000 1.124 69 R HN 0.709 nan 8.270 nan 0.000 0.561 70 L N 1.115 122.007 121.223 -0.552 0.000 2.344 70 L HA 0.624 4.964 4.340 -0.000 0.000 0.272 70 L C 0.007 176.606 176.870 -0.450 0.000 1.035 70 L CA -0.808 53.843 54.840 -0.315 0.000 0.807 70 L CB 1.444 43.452 42.059 -0.085 0.000 1.237 70 L HN 0.182 nan 8.230 nan 0.000 0.442 71 W N 0.111 121.432 121.300 0.034 0.000 2.864 71 W HA 0.397 5.057 4.660 -0.000 0.000 0.343 71 W C -0.684 175.850 176.519 0.025 0.000 1.109 71 W CA -0.501 56.842 57.345 -0.005 0.000 1.192 71 W CB 2.468 31.912 29.460 -0.027 0.000 1.426 71 W HN 0.332 nan 8.180 nan 0.000 0.529 72 T N 3.258 117.948 114.554 0.227 0.000 2.799 72 T HA 0.453 4.803 4.350 -0.000 0.000 0.286 72 T C 0.073 174.837 174.700 0.107 0.000 0.973 72 T CA -0.439 61.752 62.100 0.152 0.000 1.035 72 T CB 0.948 69.882 68.868 0.110 0.000 0.932 72 T HN 0.080 nan 8.240 nan 0.000 0.469 73 I N 4.249 124.863 120.570 0.073 0.000 2.352 73 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 73 I C 0.630 176.698 176.117 -0.083 0.000 1.036 73 I CA -0.455 60.840 61.300 -0.010 0.000 1.336 73 I CB 0.467 38.451 38.000 -0.026 0.000 1.407 73 I HN 0.332 nan 8.210 nan 0.000 0.497 74 R N 5.902 126.341 120.500 -0.102 0.000 2.393 74 R HA 0.715 5.054 4.340 -0.000 0.000 0.315 74 R C -0.611 175.580 176.300 -0.182 0.000 0.952 74 R CA -0.712 55.309 56.100 -0.133 0.000 0.842 74 R CB 1.825 32.080 30.300 -0.074 0.000 1.163 74 R HN 0.661 nan 8.270 nan 0.000 0.450 75 A N 4.327 126.998 122.820 -0.249 0.000 2.286 75 A HA 0.445 4.765 4.320 -0.000 0.000 0.286 75 A C -1.609 175.896 177.584 -0.131 0.000 1.097 75 A CA -1.594 50.285 52.037 -0.263 0.000 0.821 75 A CB 0.416 19.184 19.000 -0.386 0.000 1.076 75 A HN 0.410 nan 8.150 nan 0.000 0.490 76 P HA -0.209 nan 4.420 nan 0.000 0.215 76 P C 0.571 177.843 177.300 -0.046 0.000 1.163 76 P CA 1.767 64.842 63.100 -0.042 0.000 0.894 76 P CB -0.081 31.610 31.700 -0.015 0.000 0.791 77 D N -1.518 118.853 120.400 -0.048 0.000 2.390 77 D HA -0.014 4.626 4.640 -0.000 0.000 0.235 77 D C 1.136 177.399 176.300 -0.062 0.000 1.040 77 D CA 1.009 54.981 54.000 -0.046 0.000 0.923 77 D CB -1.094 39.681 40.800 -0.041 0.000 0.886 77 D HN 0.305 nan 8.370 nan 0.000 0.532 78 G N 0.678 109.431 108.800 -0.079 0.000 2.182 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 78 G C 0.216 175.033 174.900 -0.138 0.000 1.042 78 G CA 0.421 45.465 45.100 -0.094 0.000 0.775 78 G HN 0.584 nan 8.290 nan 0.000 0.501 79 T N -2.079 112.379 114.554 -0.160 0.000 2.918 79 T HA 0.646 4.996 4.350 -0.000 0.000 0.286 79 T C 0.003 174.563 174.700 -0.234 0.000 1.026 79 T CA -0.717 61.266 62.100 -0.195 0.000 1.031 79 T CB 2.920 71.700 68.868 -0.146 0.000 1.046 79 T HN 0.610 nan 8.240 nan 0.000 0.479 80 V N 4.062 123.825 119.914 -0.253 0.000 2.240 80 V HA 0.216 4.336 4.120 -0.000 0.000 0.265 80 V C -1.220 174.814 176.094 -0.101 0.000 1.073 80 V CA -1.624 60.564 62.300 -0.187 0.000 0.857 80 V CB 0.526 32.233 31.823 -0.193 0.000 1.114 80 V HN 0.768 nan 8.190 nan 0.000 0.469 81 P HA -0.012 nan 4.420 nan 0.000 0.216 81 P C 0.756 178.098 177.300 0.071 0.000 1.150 81 P CA 1.535 64.613 63.100 -0.036 0.000 0.837 81 P CB 0.611 32.192 31.700 -0.198 0.000 0.786 85 G N -0.805 108.267 108.800 0.453 0.000 2.335 85 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 85 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 85 G C -2.058 173.054 174.900 0.354 0.000 1.261 85 G CA -0.505 44.916 45.100 0.536 0.000 0.871 85 G HN 1.135 nan 8.290 nan 0.000 0.491 86 L N 0.644 122.031 121.223 0.273 0.000 2.296 86 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 86 L C -0.157 176.737 176.870 0.040 0.000 1.023 86 L CA -0.609 54.324 54.840 0.154 0.000 0.812 86 L CB 1.598 43.762 42.059 0.175 0.000 1.223 86 L HN 0.372 nan 8.230 nan 0.000 0.421 87 L N 2.805 124.024 121.223 -0.006 0.000 2.416 87 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 87 L C 0.876 177.706 176.870 -0.067 0.000 1.161 87 L CA 0.331 55.135 54.840 -0.060 0.000 0.845 87 L CB 0.492 42.475 42.059 -0.125 0.000 1.119 87 L HN 0.655 nan 8.230 nan 0.000 0.464 88 G N 0.643 109.399 108.800 -0.072 0.000 2.335 88 G HA2 0.511 4.471 3.960 -0.000 0.000 0.316 88 G HA3 0.511 4.471 3.960 -0.000 0.000 0.316 88 G C 0.465 175.322 174.900 -0.072 0.000 1.129 88 G CA 0.150 45.211 45.100 -0.066 0.000 0.899 88 G HN 0.931 nan 8.290 nan 0.000 0.448 89 G N 1.189 109.951 108.800 -0.063 0.000 2.148 89 G HA2 0.056 4.016 3.960 -0.000 0.000 0.120 89 G HA3 0.056 4.016 3.960 -0.000 0.000 0.120 89 G C 0.152 175.010 174.900 -0.071 0.000 1.034 89 G CA 0.153 45.217 45.100 -0.060 0.000 0.710 89 G HN 1.457 nan 8.290 nan 0.000 0.495 90 T N -1.631 112.878 114.554 -0.076 0.000 2.841 90 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 90 T C 0.706 175.388 174.700 -0.031 0.000 1.000 90 T CA 0.084 62.134 62.100 -0.083 0.000 0.977 90 T CB 2.063 70.840 68.868 -0.151 0.000 0.979 90 T HN -0.084 nan 8.240 nan 0.000 0.446 91 D N 1.279 121.679 120.400 -0.001 0.000 2.144 91 D HA -0.017 4.623 4.640 -0.000 0.000 0.199 91 D C 0.485 176.801 176.300 0.026 0.000 0.984 91 D CA 0.865 54.876 54.000 0.019 0.000 0.834 91 D CB -0.083 40.739 40.800 0.038 0.000 0.955 91 D HN 0.427 nan 8.370 nan 0.000 0.465 92 V N 2.158 122.095 119.914 0.040 0.000 2.334 92 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 92 V C -2.274 173.834 176.094 0.024 0.000 1.016 92 V CA -2.073 60.259 62.300 0.053 0.000 0.832 92 V CB 1.343 33.230 31.823 0.106 0.000 0.999 92 V HN -0.057 nan 8.190 nan 0.000 0.439 93 P HA -0.086 nan 4.420 nan 0.000 0.258 93 P C 0.513 177.809 177.300 -0.007 0.000 1.136 93 P CA 0.858 63.964 63.100 0.010 0.000 0.761 93 P CB 0.252 31.974 31.700 0.036 0.000 0.724 94 G N 2.285 111.050 108.800 -0.059 0.000 2.557 94 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 94 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 94 G C -1.194 173.685 174.900 -0.034 0.000 1.237 94 G CA -0.317 44.712 45.100 -0.120 0.000 0.978 94 G HN 0.442 nan 8.290 nan 0.000 0.498 95 L N -0.605 120.575 121.223 -0.071 0.000 2.513 95 L HA 0.611 4.951 4.340 -0.000 0.000 0.261 95 L C -0.108 176.676 176.870 -0.143 0.000 0.945 95 L CA -0.209 54.637 54.840 0.010 0.000 0.848 95 L CB 2.485 44.609 42.059 0.109 0.000 1.334 95 L HN 0.806 nan 8.230 nan 0.000 0.407 96 T N -0.232 114.311 114.554 -0.020 0.000 2.841 96 T HA 0.875 5.225 4.350 -0.000 0.000 0.296 96 T C -1.675 173.145 174.700 0.199 0.000 1.166 96 T CA -0.706 61.314 62.100 -0.133 0.000 1.007 96 T CB 2.096 71.000 68.868 0.059 0.000 1.253 96 T HN 0.674 nan 8.240 nan 0.000 0.511 97 W N 0.547 122.012 121.300 0.274 0.000 3.338 97 W HA 0.680 5.340 4.660 -0.000 0.000 0.299 97 W C -2.736 173.960 176.519 0.295 0.000 1.226 97 W CA -1.524 55.968 57.345 0.245 0.000 1.183 97 W CB 0.082 29.633 29.460 0.153 0.000 1.360 97 W HN 0.932 nan 8.180 nan 0.000 0.569 98 L N 1.261 122.782 121.223 0.496 0.000 2.643 98 L HA 0.824 5.164 4.340 -0.000 0.000 0.256 98 L C -2.011 175.014 176.870 0.257 0.000 0.931 98 L CA -0.948 54.086 54.840 0.323 0.000 0.895 98 L CB 1.574 43.601 42.059 -0.053 0.000 1.430 98 L HN 0.696 nan 8.230 nan 0.000 0.419 99 L N 1.984 123.424 121.223 0.361 0.000 2.333 99 L HA 0.698 5.038 4.340 -0.000 0.000 0.263 99 L C -0.206 176.869 176.870 0.342 0.000 1.014 99 L CA -1.080 53.987 54.840 0.378 0.000 0.820 99 L CB 2.253 44.632 42.059 0.533 0.000 1.352 99 L HN 0.757 nan 8.230 nan 0.000 0.421 100 R N 0.165 120.765 120.500 0.167 0.000 2.707 100 R HA 0.267 4.607 4.340 -0.000 0.000 0.270 100 R C 0.796 176.963 176.300 -0.220 0.000 1.083 100 R CA -0.781 55.324 56.100 0.008 0.000 1.182 100 R CB 0.438 30.756 30.300 0.031 0.000 1.084 100 R HN 0.392 nan 8.270 nan 0.000 0.528 101 R N 1.455 121.670 120.500 -0.475 0.000 2.083 101 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 101 R C 1.077 177.065 176.300 -0.521 0.000 1.137 101 R CA 2.245 57.789 56.100 -0.926 0.000 0.951 101 R CB -0.950 28.956 30.300 -0.658 0.000 0.851 101 R HN 0.951 nan 8.270 nan 0.000 0.434 102 D N -1.153 119.125 120.400 -0.204 0.000 2.392 102 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 102 D C 0.691 177.075 176.300 0.138 0.000 1.003 102 D CA 0.490 54.469 54.000 -0.034 0.000 0.917 102 D CB 0.032 40.828 40.800 -0.007 0.000 0.890 102 D HN -0.043 nan 8.370 nan 0.000 0.532 103 S N -1.044 114.769 115.700 0.188 0.000 2.539 103 S HA 0.133 4.603 4.470 -0.000 0.000 0.221 103 S C -0.019 174.924 174.600 0.572 0.000 0.987 103 S CA -0.727 57.763 58.200 0.485 0.000 0.929 103 S CB 0.054 63.513 63.200 0.431 0.000 0.832 103 S HN 0.243 nan 8.310 nan 0.000 0.492 104 W N 1.587 122.953 121.300 0.110 0.000 2.093 104 W HA 0.479 5.139 4.660 -0.000 0.000 0.352 104 W C 1.422 177.794 176.519 -0.245 0.000 1.294 104 W CA 0.023 57.360 57.345 -0.013 0.000 1.290 104 W CB -0.702 28.757 29.460 -0.002 0.000 1.149 104 W HN 0.292 nan 8.180 nan 0.000 0.606 105 G N 0.839 109.630 108.800 -0.016 0.000 2.221 105 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.265 105 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.265 105 G C 0.238 174.870 174.900 -0.446 0.000 1.041 105 G CA 0.701 45.670 45.100 -0.219 0.000 0.807 105 G HN 0.804 nan 8.290 nan 0.000 0.502 106 H N -1.497 117.425 119.070 -0.248 0.000 3.078 106 H HA 0.403 4.959 4.556 -0.000 0.000 0.263 106 H C 1.943 176.949 175.328 -0.536 0.000 1.177 106 H CA 0.204 55.934 56.048 -0.531 0.000 1.128 106 H CB 0.946 30.044 29.762 -1.106 0.000 1.623 106 H HN 1.086 nan 8.280 nan 0.000 0.592 107 G N 0.726 109.402 108.800 -0.207 0.000 2.168 107 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.257 107 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.257 107 G C 0.438 175.325 174.900 -0.023 0.000 0.997 107 G CA 0.893 45.919 45.100 -0.125 0.000 0.708 107 G HN 0.368 nan 8.290 nan 0.000 0.520 108 Y N 0.107 120.420 120.300 0.022 0.000 2.133 108 Y HA 0.156 4.706 4.550 -0.000 0.000 0.287 108 Y C 3.143 179.010 175.900 -0.055 0.000 1.134 108 Y CA 1.483 59.588 58.100 0.008 0.000 1.133 108 Y CB -1.260 37.241 38.460 0.068 0.000 0.987 108 Y HN 0.382 nan 8.280 nan 0.000 0.502 109 A N -0.164 122.702 122.820 0.077 0.000 1.873 109 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 109 A C 2.364 179.771 177.584 -0.295 0.000 1.193 109 A CA 2.796 54.740 52.037 -0.154 0.000 0.629 109 A CB -1.390 17.431 19.000 -0.298 0.000 0.826 109 A HN 0.455 nan 8.150 nan 0.000 0.447 110 T N -0.684 113.712 114.554 -0.264 0.000 2.684 110 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 110 T C 1.873 176.474 174.700 -0.165 0.000 1.036 110 T CA 1.692 63.636 62.100 -0.260 0.000 1.148 110 T CB -0.283 68.472 68.868 -0.188 0.000 0.863 110 T HN 0.694 nan 8.240 nan 0.000 0.436 111 E N 0.702 120.852 120.200 -0.083 0.000 2.051 111 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 111 E C 2.389 178.954 176.600 -0.059 0.000 0.991 111 E CA 1.090 57.463 56.400 -0.044 0.000 0.799 111 E CB -0.228 29.485 29.700 0.020 0.000 0.748 111 E HN 0.473 nan 8.360 nan 0.000 0.449 112 A N 1.208 124.000 122.820 -0.047 0.000 1.845 112 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 112 A C 2.463 180.009 177.584 -0.063 0.000 1.195 112 A CA 1.945 53.953 52.037 -0.048 0.000 0.616 112 A CB -1.100 17.905 19.000 0.009 0.000 0.832 112 A HN 0.418 nan 8.150 nan 0.000 0.443 113 A N -0.092 122.670 122.820 -0.096 0.000 1.927 113 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 113 A C 2.506 180.055 177.584 -0.059 0.000 1.185 113 A CA 2.605 54.593 52.037 -0.083 0.000 0.639 113 A CB -1.127 17.628 19.000 -0.409 0.000 0.820 113 A HN 1.201 nan 8.150 nan 0.000 0.451 114 A N -0.400 122.362 122.820 -0.096 0.000 1.902 114 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 114 A C 2.514 180.064 177.584 -0.056 0.000 1.181 114 A CA 2.221 54.218 52.037 -0.067 0.000 0.623 114 A CB -0.999 17.957 19.000 -0.073 0.000 0.818 114 A HN 1.115 nan 8.150 nan 0.000 0.443 115 A N -0.500 122.267 122.820 -0.087 0.000 1.873 115 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 115 A C 2.241 179.741 177.584 -0.140 0.000 1.186 115 A CA 1.778 53.739 52.037 -0.127 0.000 0.616 115 A CB -1.035 17.847 19.000 -0.197 0.000 0.823 115 A HN 0.402 nan 8.150 nan 0.000 0.442 116 V N -0.207 119.611 119.914 -0.159 0.000 2.233 116 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 116 V C 2.575 178.698 176.094 0.049 0.000 1.050 116 V CA 2.155 64.387 62.300 -0.113 0.000 1.010 116 V CB -1.127 30.723 31.823 0.044 0.000 0.637 116 V HN 0.363 nan 8.190 nan 0.000 0.444 117 V N 0.994 120.943 119.914 0.058 0.000 2.233 117 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 117 V C 2.706 178.823 176.094 0.038 0.000 1.050 117 V CA 2.457 64.796 62.300 0.066 0.000 1.010 117 V CB -1.674 30.185 31.823 0.059 0.000 0.637 117 V HN 0.623 nan 8.190 nan 0.000 0.444 118 G N -0.747 108.065 108.800 0.021 0.000 2.476 118 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.218 118 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.218 118 G C 1.460 176.379 174.900 0.031 0.000 1.164 118 G CA 1.618 46.728 45.100 0.017 0.000 0.768 118 G HN 0.719 nan 8.290 nan 0.000 0.560 119 H N 1.167 120.206 119.070 -0.051 0.000 2.353 119 H HA 0.164 4.720 4.556 -0.000 0.000 0.300 119 H C 2.598 177.938 175.328 0.019 0.000 1.090 119 H CA 1.926 57.951 56.048 -0.037 0.000 1.327 119 H CB -0.419 29.274 29.762 -0.115 0.000 1.383 119 H HN 0.286 nan 8.280 nan 0.000 0.508 120 A N 0.331 123.078 122.820 -0.122 0.000 2.019 120 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 120 A C 2.036 179.566 177.584 -0.090 0.000 1.164 120 A CA 1.373 53.340 52.037 -0.116 0.000 0.644 120 A CB -0.425 18.605 19.000 0.049 0.000 0.805 120 A HN 0.427 nan 8.150 nan 0.000 0.449 121 L N -0.736 120.454 121.223 -0.055 0.000 2.307 121 L HA 0.045 4.384 4.340 -0.000 0.000 0.211 121 L C 1.957 178.803 176.870 -0.039 0.000 1.099 121 L CA 1.925 56.747 54.840 -0.030 0.000 0.816 121 L CB -0.823 41.233 42.059 -0.005 0.000 0.952 121 L HN 0.658 nan 8.230 nan 0.000 0.455 122 E N -2.028 118.138 120.200 -0.056 0.000 2.564 122 E HA 0.018 4.368 4.350 -0.000 0.000 0.203 122 E C 1.174 177.742 176.600 -0.055 0.000 0.867 122 E CA 0.075 56.452 56.400 -0.038 0.000 1.250 122 E CB -0.024 29.668 29.700 -0.013 0.000 1.215 122 E HN 0.096 nan 8.360 nan 0.000 0.566 123 D N 1.527 121.875 120.400 -0.088 0.000 2.117 123 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 123 D C 1.998 178.193 176.300 -0.174 0.000 0.982 123 D CA 1.587 55.546 54.000 -0.068 0.000 0.828 123 D CB -0.531 40.340 40.800 0.119 0.000 0.967 123 D HN 0.272 nan 8.370 nan 0.000 0.464 124 G N -0.340 108.216 108.800 -0.406 0.000 2.404 124 G HA2 0.179 4.139 3.960 -0.000 0.000 0.214 124 G HA3 0.179 4.139 3.960 -0.000 0.000 0.214 124 G C 1.125 175.971 174.900 -0.090 0.000 1.189 124 G CA 0.889 45.833 45.100 -0.261 0.000 0.789 124 G HN 0.547 nan 8.290 nan 0.000 0.533 125 G N -1.129 107.624 108.800 -0.079 0.000 2.155 125 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.135 125 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.135 125 G C 0.004 174.892 174.900 -0.020 0.000 1.023 125 G CA -0.139 44.941 45.100 -0.033 0.000 0.688 125 G HN 0.441 nan 8.290 nan 0.000 0.499 126 L N -0.044 121.165 121.223 -0.023 0.000 2.352 126 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 126 L C 0.985 177.856 176.870 0.001 0.000 1.034 126 L CA -0.749 54.089 54.840 -0.004 0.000 0.806 126 L CB 1.182 43.244 42.059 0.004 0.000 1.244 126 L HN 0.133 nan 8.230 nan 0.000 0.447 127 D N -0.393 120.013 120.400 0.010 0.000 2.301 127 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 127 D C 0.241 176.553 176.300 0.020 0.000 0.979 127 D CA 0.267 54.274 54.000 0.013 0.000 0.874 127 D CB 0.288 41.096 40.800 0.014 0.000 0.968 127 D HN 0.395 nan 8.370 nan 0.000 0.510 128 R N -0.215 120.302 120.500 0.028 0.000 2.716 128 R HA 0.635 4.975 4.340 -0.000 0.000 0.271 128 R C -1.825 174.506 176.300 0.051 0.000 1.028 128 R CA -1.029 55.095 56.100 0.039 0.000 0.883 128 R CB 1.432 31.758 30.300 0.043 0.000 1.250 128 R HN -0.042 nan 8.270 nan 0.000 0.465 129 V N -2.340 117.614 119.914 0.066 0.000 3.049 129 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 129 V C -0.796 175.361 176.094 0.106 0.000 1.148 129 V CA -0.915 61.434 62.300 0.082 0.000 0.990 129 V CB 2.070 33.947 31.823 0.089 0.000 1.039 129 V HN 0.979 nan 8.190 nan 0.000 0.430 130 E N 1.023 121.296 120.200 0.122 0.000 2.393 130 E HA 0.918 5.268 4.350 -0.000 0.000 0.265 130 E C -0.883 175.817 176.600 0.167 0.000 0.941 130 E CA -0.996 55.513 56.400 0.181 0.000 0.801 130 E CB 2.431 32.306 29.700 0.291 0.000 1.313 130 E HN 1.309 nan 8.360 nan 0.000 0.435 131 A N 1.162 124.132 122.820 0.250 0.000 2.485 131 A HA 0.387 4.707 4.320 -0.000 0.000 0.285 131 A C -2.125 175.663 177.584 0.339 0.000 1.045 131 A CA -0.725 51.410 52.037 0.165 0.000 0.792 131 A CB 0.488 19.561 19.000 0.121 0.000 1.307 131 A HN 0.433 nan 8.150 nan 0.000 0.406 132 W N 2.992 124.242 121.300 -0.085 0.000 2.357 132 W HA 0.623 5.283 4.660 -0.000 0.000 0.317 132 W C -0.341 176.132 176.519 -0.077 0.000 1.101 132 W CA -1.017 56.298 57.345 -0.051 0.000 1.380 132 W CB 0.399 29.846 29.460 -0.022 0.000 1.266 132 W HN 0.415 nan 8.180 nan 0.000 0.419 133 I N 1.983 122.626 120.570 0.123 0.000 2.474 133 I HA 0.178 4.348 4.170 -0.000 0.000 0.294 133 I C 0.598 176.737 176.117 0.037 0.000 1.005 133 I CA -1.202 60.116 61.300 0.031 0.000 1.113 133 I CB 1.829 39.822 38.000 -0.012 0.000 1.289 133 I HN 0.224 nan 8.210 nan 0.000 0.436 134 E N 3.254 123.476 120.200 0.037 0.000 2.413 134 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 134 E C 0.889 177.489 176.600 0.000 0.000 1.015 134 E CA 0.115 56.562 56.400 0.078 0.000 0.916 134 E CB 1.189 30.978 29.700 0.148 0.000 0.947 134 E HN 0.775 nan 8.360 nan 0.000 0.440 135 A N 3.683 126.534 122.820 0.052 0.000 1.978 135 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 135 A C 1.909 179.490 177.584 -0.005 0.000 1.170 135 A CA 1.892 53.939 52.037 0.017 0.000 0.636 135 A CB -0.617 18.413 19.000 0.050 0.000 0.810 135 A HN 0.781 nan 8.150 nan 0.000 0.448 136 G N -0.727 108.111 108.800 0.064 0.000 2.464 136 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 136 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 136 G C 0.826 175.493 174.900 -0.389 0.000 1.138 136 G CA 0.202 45.357 45.100 0.091 0.000 0.793 136 G HN 0.442 nan 8.290 nan 0.000 0.539 137 N N 0.923 119.084 118.700 -0.898 0.000 2.484 137 N HA 0.083 4.822 4.740 -0.000 0.000 0.295 137 N C 1.513 176.705 175.510 -0.530 0.000 1.240 137 N CA -0.028 52.302 53.050 -1.199 0.000 1.085 137 N CB 0.203 38.082 38.487 -1.013 0.000 1.465 137 N HN 0.261 nan 8.380 nan 0.000 0.496 138 R N 1.604 121.880 120.500 -0.374 0.000 2.070 138 R HA 0.018 4.358 4.340 -0.000 0.000 0.233 138 R C 1.900 178.083 176.300 -0.194 0.000 1.137 138 R CA 1.152 57.133 56.100 -0.199 0.000 0.945 138 R CB 0.160 30.393 30.300 -0.112 0.000 0.845 138 R HN 0.433 nan 8.270 nan 0.000 0.430 139 R N -0.569 119.788 120.500 -0.239 0.000 2.094 139 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 139 R C 2.460 178.654 176.300 -0.177 0.000 1.137 139 R CA 1.875 57.832 56.100 -0.239 0.000 0.943 139 R CB -0.679 29.404 30.300 -0.360 0.000 0.850 139 R HN 0.172 nan 8.270 nan 0.000 0.433 140 S N 0.731 116.341 115.700 -0.149 0.000 2.382 140 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 140 S C 2.055 176.724 174.600 0.115 0.000 1.027 140 S CA 0.837 59.098 58.200 0.102 0.000 0.991 140 S CB -0.103 63.143 63.200 0.076 0.000 0.823 140 S HN 0.191 nan 8.310 nan 0.000 0.469 141 L N 1.030 122.238 121.223 -0.025 0.000 2.083 141 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 141 L C 2.867 179.726 176.870 -0.018 0.000 1.083 141 L CA 1.208 56.043 54.840 -0.009 0.000 0.752 141 L CB -0.665 41.355 42.059 -0.064 0.000 0.899 141 L HN 0.375 nan 8.230 nan 0.000 0.433 142 A N -0.328 122.454 122.820 -0.064 0.000 1.883 142 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 142 A C 2.355 179.876 177.584 -0.104 0.000 1.186 142 A CA 2.045 54.031 52.037 -0.085 0.000 0.624 142 A CB -0.910 18.024 19.000 -0.110 0.000 0.822 142 A HN 0.191 nan 8.150 nan 0.000 0.444 143 V N -0.237 119.594 119.914 -0.139 0.000 2.295 143 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 143 V C 3.076 179.035 176.094 -0.225 0.000 1.049 143 V CA 1.992 64.126 62.300 -0.276 0.000 1.024 143 V CB -1.238 30.254 31.823 -0.552 0.000 0.648 143 V HN 0.635 nan 8.190 nan 0.000 0.447 144 A N -0.111 122.686 122.820 -0.038 0.000 1.908 144 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 144 A C 2.423 180.014 177.584 0.011 0.000 1.181 144 A CA 2.229 54.317 52.037 0.085 0.000 0.627 144 A CB -0.816 18.323 19.000 0.232 0.000 0.818 144 A HN 0.581 nan 8.150 nan 0.000 0.445 145 A N -0.040 122.771 122.820 -0.015 0.000 1.841 145 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 145 A C 2.210 179.766 177.584 -0.046 0.000 1.199 145 A CA 1.771 53.791 52.037 -0.029 0.000 0.621 145 A CB -0.630 18.345 19.000 -0.041 0.000 0.835 145 A HN 0.540 nan 8.150 nan 0.000 0.445 146 R N -0.821 119.634 120.500 -0.074 0.000 2.119 146 R HA -0.135 4.205 4.340 -0.000 0.000 0.246 146 R C 1.770 178.026 176.300 -0.073 0.000 1.146 146 R CA 1.616 57.667 56.100 -0.081 0.000 0.962 146 R CB -0.587 29.647 30.300 -0.110 0.000 0.863 146 R HN 0.400 nan 8.270 nan 0.000 0.442 147 V N -0.420 119.443 119.914 -0.084 0.000 3.380 147 V HA 0.058 4.178 4.120 -0.000 0.000 0.268 147 V C 1.308 177.389 176.094 -0.021 0.000 1.168 147 V CA 1.233 63.495 62.300 -0.063 0.000 1.156 147 V CB 0.017 31.790 31.823 -0.083 0.000 0.785 147 V HN 0.733 nan 8.190 nan 0.000 0.487 148 G N 0.256 109.048 108.800 -0.013 0.000 2.134 148 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.209 148 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.209 148 G C -0.105 174.807 174.900 0.020 0.000 0.993 148 G CA -0.203 44.898 45.100 0.001 0.000 0.669 148 G HN 0.427 nan 8.290 nan 0.000 0.519 149 L N 1.900 123.144 121.223 0.035 0.000 2.289 149 L HA 0.667 5.007 4.340 -0.000 0.000 0.285 149 L C 0.938 177.830 176.870 0.037 0.000 1.049 149 L CA -0.193 54.681 54.840 0.056 0.000 0.804 149 L CB 1.588 43.709 42.059 0.103 0.000 1.195 149 L HN 0.358 nan 8.230 nan 0.000 0.428 150 T N -1.333 113.239 114.554 0.029 0.000 2.918 150 T HA 0.335 4.685 4.350 -0.000 0.000 0.286 150 T C -0.323 174.383 174.700 0.010 0.000 1.026 150 T CA -0.930 61.178 62.100 0.012 0.000 1.031 150 T CB 1.965 70.835 68.868 0.003 0.000 1.046 150 T HN 0.612 nan 8.240 nan 0.000 0.479 151 E N 0.851 121.046 120.200 -0.007 0.000 2.452 151 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 151 E C 0.531 177.120 176.600 -0.019 0.000 0.987 151 E CA -0.421 55.968 56.400 -0.019 0.000 0.926 151 E CB 0.449 30.126 29.700 -0.039 0.000 0.934 151 E HN 0.577 nan 8.360 nan 0.000 0.452 152 R N 2.750 123.235 120.500 -0.025 0.000 2.513 152 R HA 0.423 4.763 4.340 -0.000 0.000 0.245 152 R C -0.252 176.022 176.300 -0.043 0.000 0.908 152 R CA 0.450 56.536 56.100 -0.023 0.000 1.023 152 R CB 0.618 30.915 30.300 -0.005 0.000 1.338 152 R HN 0.477 nan 8.270 nan 0.000 0.575 153 A N 0.791 123.568 122.820 -0.072 0.000 2.410 153 A HA 0.760 5.080 4.320 -0.000 0.000 0.300 153 A C -1.526 175.981 177.584 -0.128 0.000 1.077 153 A CA -0.741 51.240 52.037 -0.093 0.000 0.610 153 A CB 1.160 20.094 19.000 -0.109 0.000 1.371 153 A HN 0.060 nan 8.150 nan 0.000 0.510 154 R N -1.231 119.189 120.500 -0.133 0.000 2.668 154 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 154 R C -1.703 174.504 176.300 -0.155 0.000 1.019 154 R CA -0.568 55.447 56.100 -0.142 0.000 0.894 154 R CB 2.147 32.401 30.300 -0.078 0.000 1.228 154 R HN 1.055 nan 8.270 nan 0.000 0.460 155 L N -1.249 119.866 121.223 -0.180 0.000 2.568 155 L HA 0.976 5.316 4.340 -0.000 0.000 0.257 155 L C -1.155 175.637 176.870 -0.130 0.000 1.024 155 L CA -1.072 53.669 54.840 -0.164 0.000 0.854 155 L CB 1.806 43.708 42.059 -0.262 0.000 1.460 155 L HN 0.634 nan 8.230 nan 0.000 0.409 156 A N 0.378 123.136 122.820 -0.103 0.000 2.306 156 A HA 0.925 5.245 4.320 -0.000 0.000 0.330 156 A C -0.671 176.820 177.584 -0.156 0.000 1.146 156 A CA -0.369 51.592 52.037 -0.127 0.000 0.827 156 A CB 1.453 20.403 19.000 -0.083 0.000 1.178 156 A HN 0.783 nan 8.150 nan 0.000 0.490 157 Q N -0.208 119.398 119.800 -0.322 0.000 2.534 157 Q HA 0.359 4.699 4.340 -0.000 0.000 0.290 157 Q C -1.802 173.923 176.000 -0.458 0.000 0.991 157 Q CA -0.693 54.923 55.803 -0.312 0.000 0.783 157 Q CB 2.582 31.154 28.738 -0.278 0.000 1.470 157 Q HN 0.904 nan 8.270 nan 0.000 0.406 158 H N 0.849 119.744 119.070 -0.292 0.000 2.759 158 H HA 0.323 4.879 4.556 -0.000 0.000 0.354 158 H C -1.622 173.750 175.328 0.072 0.000 1.074 158 H CA -0.467 55.467 56.048 -0.190 0.000 1.226 158 H CB 0.990 30.707 29.762 -0.075 0.000 1.648 158 H HN 0.543 nan 8.280 nan 0.000 0.529 159 Y N 6.118 126.119 120.300 -0.499 0.000 2.385 159 Y HA 0.202 4.752 4.550 -0.000 0.000 0.341 159 Y C -1.629 173.881 175.900 -0.651 0.000 0.965 159 Y CA -2.938 54.944 58.100 -0.363 0.000 1.180 159 Y CB 0.882 39.219 38.460 -0.204 0.000 1.139 159 Y HN 0.588 nan 8.280 nan 0.000 0.502 160 P HA -0.306 nan 4.420 nan 0.000 0.222 160 P C 1.135 178.451 177.300 0.027 0.000 1.155 160 P CA 2.473 65.544 63.100 -0.049 0.000 0.890 160 P CB 0.020 31.775 31.700 0.092 0.000 0.790 161 H N -2.912 116.167 119.070 0.015 0.000 2.524 161 H HA 0.129 4.685 4.556 -0.000 0.000 0.282 161 H C 0.776 176.146 175.328 0.070 0.000 1.016 161 H CA 0.149 56.225 56.048 0.046 0.000 1.270 161 H CB -0.290 29.494 29.762 0.038 0.000 1.394 161 H HN -0.074 nan 8.280 nan 0.000 0.568 162 R N 1.757 122.034 120.500 -0.372 0.000 2.459 162 R HA 0.107 4.447 4.340 -0.000 0.000 0.281 162 R C -1.616 174.743 176.300 0.098 0.000 1.050 162 R CA -1.813 54.182 56.100 -0.175 0.000 1.055 162 R CB 0.606 30.797 30.300 -0.181 0.000 1.045 162 R HN 0.272 nan 8.270 nan 0.000 0.495 163 P HA -0.056 nan 4.420 nan 0.000 0.219 163 P C 0.413 177.786 177.300 0.123 0.000 1.150 163 P CA 0.984 64.149 63.100 0.109 0.000 0.814 163 P CB 0.491 32.223 31.700 0.054 0.000 0.787 164 G N -0.681 108.205 108.800 0.144 0.000 2.766 164 G HA2 0.555 4.515 3.960 -0.000 0.000 0.288 164 G HA3 0.555 4.515 3.960 -0.000 0.000 0.288 164 G C -3.132 171.899 174.900 0.218 0.000 1.408 164 G CA -1.329 43.823 45.100 0.087 0.000 0.852 164 G HN -0.153 nan 8.290 nan 0.000 0.487 165 P HA 0.288 nan 4.420 nan 0.000 0.293 165 P C -0.896 176.436 177.300 0.053 0.000 1.298 165 P CA -0.022 63.103 63.100 0.042 0.000 0.757 165 P CB 0.827 32.490 31.700 -0.062 0.000 1.262 166 H N -4.128 114.915 119.070 -0.044 0.000 2.950 166 H HA 0.447 5.003 4.556 -0.000 0.000 0.307 166 H C -1.246 174.059 175.328 -0.039 0.000 1.403 166 H CA -0.719 55.305 56.048 -0.040 0.000 1.145 166 H CB 0.825 30.548 29.762 -0.065 0.000 1.844 166 H HN 0.372 nan 8.280 nan 0.000 0.515 170 V N 5.985 125.797 119.914 -0.169 0.000 2.288 170 V HA 0.468 4.587 4.120 -0.000 0.000 0.266 170 V C -0.159 175.917 176.094 -0.030 0.000 1.048 170 V CA -0.210 61.982 62.300 -0.180 0.000 0.842 170 V CB 1.008 32.618 31.823 -0.355 0.000 1.064 170 V HN 0.625 nan 8.190 nan 0.000 0.472 171 L N 4.241 125.497 121.223 0.056 0.000 2.325 171 L HA 0.923 5.263 4.340 -0.000 0.000 0.279 171 L C 0.753 177.685 176.870 0.103 0.000 1.054 171 L CA 0.244 55.126 54.840 0.069 0.000 0.804 171 L CB 1.561 43.670 42.059 0.084 0.000 1.200 171 L HN 0.665 nan 8.230 nan 0.000 0.436 172 G N 1.229 110.076 108.800 0.078 0.000 2.695 172 G HA2 0.672 4.632 3.960 -0.000 0.000 0.290 172 G HA3 0.672 4.632 3.960 -0.000 0.000 0.290 172 G C -1.963 172.975 174.900 0.063 0.000 1.410 172 G CA -0.573 44.578 45.100 0.085 0.000 0.844 172 G HN 0.475 nan 8.290 nan 0.000 0.478 173 K N -0.378 120.060 120.400 0.063 0.000 2.553 173 K HA 0.702 5.022 4.320 -0.000 0.000 0.250 173 K C -0.609 176.016 176.600 0.041 0.000 0.953 173 K CA -0.526 55.788 56.287 0.046 0.000 0.800 173 K CB 1.905 34.433 32.500 0.047 0.000 1.243 173 K HN 0.903 nan 8.250 nan 0.000 0.435 174 A N 3.373 126.210 122.820 0.030 0.000 2.311 174 A HA 0.483 4.803 4.320 -0.000 0.000 0.334 174 A C 0.619 178.214 177.584 0.018 0.000 1.139 174 A CA -0.709 51.343 52.037 0.025 0.000 0.830 174 A CB 1.370 20.383 19.000 0.022 0.000 1.234 174 A HN 0.893 nan 8.150 nan 0.000 0.483 175 R N 0.659 121.168 120.500 0.015 0.000 2.061 175 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 175 R C 0.680 176.985 176.300 0.008 0.000 1.140 175 R CA 1.786 57.892 56.100 0.009 0.000 0.940 175 R CB -0.217 30.087 30.300 0.006 0.000 0.839 175 R HN 0.802 nan 8.270 nan 0.000 0.429 176 A N 2.314 125.139 122.820 0.008 0.000 3.064 176 A HA 0.207 4.527 4.320 -0.000 0.000 0.339 176 A C -0.582 177.006 177.584 0.008 0.000 1.078 176 A CA -0.552 51.489 52.037 0.007 0.000 0.869 176 A CB 0.279 19.282 19.000 0.006 0.000 1.067 176 A HN 0.146 nan 8.150 nan 0.000 0.480 177 E N 1.865 122.071 120.200 0.009 0.000 2.812 177 E HA -0.102 4.248 4.350 -0.000 0.000 0.276 177 E C -0.069 176.536 176.600 0.008 0.000 0.946 177 E CA 0.957 57.363 56.400 0.010 0.000 0.971 177 E CB 0.652 30.357 29.700 0.009 0.000 0.960 177 E HN 0.774 nan 8.360 nan 0.000 0.479 178 E N 4.102 124.307 120.200 0.009 0.000 2.259 178 E HA 0.153 4.503 4.350 -0.000 0.000 0.281 178 E C -1.623 174.981 176.600 0.006 0.000 1.027 178 E CA -1.674 54.730 56.400 0.007 0.000 0.838 178 E CB 0.650 30.355 29.700 0.008 0.000 1.066 178 E HN 0.279 nan 8.360 nan 0.000 0.401 179 P HA -0.097 nan 4.420 nan 0.000 0.214 179 P C 0.391 177.693 177.300 0.004 0.000 1.162 179 P CA 0.988 64.091 63.100 0.004 0.000 0.874 179 P CB 0.238 31.940 31.700 0.003 0.000 0.784 180 L N -0.865 120.360 121.223 0.005 0.000 2.375 180 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 180 L C 0.513 177.387 176.870 0.006 0.000 1.107 180 L CA -0.248 54.595 54.840 0.005 0.000 0.806 180 L CB 1.180 43.242 42.059 0.005 0.000 1.146 180 L HN 0.003 nan 8.230 nan 0.000 0.447 181 T N -0.096 114.462 114.554 0.006 0.000 2.843 181 T HA 0.200 4.550 4.350 -0.000 0.000 0.337 181 T C -1.117 173.587 174.700 0.008 0.000 1.754 181 T CA -0.522 61.582 62.100 0.007 0.000 1.052 181 T CB 1.524 70.396 68.868 0.007 0.000 1.588 181 T HN 0.610 nan 8.240 nan 0.000 0.493 182 T N 4.055 118.614 114.554 0.008 0.000 2.767 182 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 182 T C 1.565 176.271 174.700 0.009 0.000 0.963 182 T CA -0.587 61.519 62.100 0.010 0.000 1.019 182 T CB 0.810 69.684 68.868 0.010 0.000 0.923 182 T HN 0.487 nan 8.240 nan 0.000 0.468 183 L N 1.577 122.807 121.223 0.012 0.000 2.249 183 L HA 0.470 4.810 4.340 -0.000 0.000 0.207 183 L C 1.170 178.048 176.870 0.014 0.000 1.090 183 L CA 0.168 55.015 54.840 0.011 0.000 0.802 183 L CB -0.176 41.891 42.059 0.013 0.000 0.947 183 L HN 0.669 nan 8.230 nan 0.000 0.453 184 A N -0.678 122.154 122.820 0.020 0.000 2.608 184 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 184 A C -1.474 176.128 177.584 0.030 0.000 1.066 184 A CA -0.411 51.640 52.037 0.025 0.000 0.676 184 A CB 1.553 20.571 19.000 0.030 0.000 1.277 184 A HN -0.221 nan 8.150 nan 0.000 0.413 185 V N 2.829 122.763 119.914 0.033 0.000 2.376 185 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 185 V C -0.585 175.541 176.094 0.053 0.000 1.015 185 V CA -0.359 61.964 62.300 0.039 0.000 0.834 185 V CB 1.120 32.960 31.823 0.030 0.000 1.001 185 V HN 0.651 nan 8.190 nan 0.000 0.428 186 I N 3.355 123.963 120.570 0.064 0.000 2.321 186 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 186 I C 0.420 176.590 176.117 0.088 0.000 0.998 186 I CA -0.045 61.304 61.300 0.083 0.000 1.227 186 I CB 1.446 39.501 38.000 0.091 0.000 1.368 186 I HN 0.619 nan 8.210 nan 0.000 0.466 187 T N 4.207 118.820 114.554 0.099 0.000 2.867 187 T HA 0.292 4.642 4.350 -0.000 0.000 0.282 187 T C -0.333 174.408 174.700 0.068 0.000 1.000 187 T CA -0.532 61.605 62.100 0.061 0.000 1.042 187 T CB 1.773 70.648 68.868 0.012 0.000 0.973 187 T HN 0.715 nan 8.240 nan 0.000 0.465 188 E N 3.902 124.128 120.200 0.044 0.000 2.227 188 E HA 0.392 4.742 4.350 -0.000 0.000 0.282 188 E C -0.882 175.690 176.600 -0.046 0.000 1.015 188 E CA -0.622 55.807 56.400 0.048 0.000 0.823 188 E CB 0.684 30.451 29.700 0.112 0.000 1.081 188 E HN 0.620 nan 8.360 nan 0.000 0.396 189 L N 7.019 128.204 121.223 -0.065 0.000 2.294 189 L HA 0.375 4.715 4.340 -0.000 0.000 0.283 189 L C -2.268 174.607 176.870 0.008 0.000 1.015 189 L CA -2.328 52.413 54.840 -0.166 0.000 0.831 189 L CB 1.559 43.467 42.059 -0.252 0.000 1.217 189 L HN 0.406 nan 8.230 nan 0.000 0.420 190 P HA 0.091 nan 4.420 nan 0.000 0.275 190 P C -0.642 176.770 177.300 0.186 0.000 1.276 190 P CA -0.081 63.108 63.100 0.147 0.000 0.782 190 P CB 0.872 32.656 31.700 0.139 0.000 0.851 191 V N 1.581 121.559 119.914 0.105 0.000 2.864 191 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 191 V C 1.239 177.356 176.094 0.038 0.000 1.073 191 V CA -0.959 61.380 62.300 0.066 0.000 0.956 191 V CB 2.492 34.349 31.823 0.056 0.000 1.023 191 V HN 0.189 nan 8.190 nan 0.000 0.435 192 R N 0.479 120.988 120.500 0.015 0.000 2.055 192 R HA 0.084 4.424 4.340 -0.000 0.000 0.228 192 R C 0.351 176.661 176.300 0.015 0.000 1.143 192 R CA 1.700 57.807 56.100 0.011 0.000 0.945 192 R CB -0.003 30.295 30.300 -0.003 0.000 0.841 192 R HN 0.907 nan 8.270 nan 0.000 0.429 193 D N -0.112 120.294 120.400 0.010 0.000 2.460 193 D HA 0.097 4.737 4.640 -0.000 0.000 0.232 193 D C 0.799 177.105 176.300 0.010 0.000 1.079 193 D CA -0.239 53.767 54.000 0.010 0.000 0.864 193 D CB 1.551 42.354 40.800 0.005 0.000 1.048 193 D HN -0.202 nan 8.370 nan 0.000 0.523 194 V N 3.713 123.634 119.914 0.012 0.000 2.332 194 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 194 V C 2.394 178.481 176.094 -0.012 0.000 1.055 194 V CA 2.342 64.642 62.300 -0.001 0.000 1.038 194 V CB -0.646 31.175 31.823 -0.004 0.000 0.651 194 V HN 0.679 nan 8.190 nan 0.000 0.450 195 A N -0.275 122.541 122.820 -0.006 0.000 1.898 195 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 195 A C 2.418 179.996 177.584 -0.009 0.000 1.181 195 A CA 1.919 53.950 52.037 -0.011 0.000 0.620 195 A CB -0.723 18.274 19.000 -0.004 0.000 0.819 195 A HN 0.564 nan 8.150 nan 0.000 0.442 196 A N -1.031 121.787 122.820 -0.003 0.000 1.902 196 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 196 A C 2.308 179.893 177.584 0.001 0.000 1.181 196 A CA 2.285 54.321 52.037 -0.003 0.000 0.623 196 A CB -1.283 17.716 19.000 -0.002 0.000 0.818 196 A HN 0.413 nan 8.150 nan 0.000 0.443 197 T N 0.568 115.126 114.554 0.006 0.000 2.595 197 T HA -0.158 4.192 4.350 -0.000 0.000 0.264 197 T C 1.841 176.554 174.700 0.022 0.000 1.058 197 T CA 1.593 63.706 62.100 0.021 0.000 1.166 197 T CB -0.519 68.368 68.868 0.032 0.000 0.863 197 T HN 0.358 nan 8.240 nan 0.000 0.415 198 L N 0.267 121.491 121.223 0.002 0.000 2.021 198 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 198 L C 2.895 179.754 176.870 -0.018 0.000 1.074 198 L CA 1.704 56.531 54.840 -0.021 0.000 0.760 198 L CB -0.452 41.574 42.059 -0.055 0.000 0.889 198 L HN 0.197 nan 8.230 nan 0.000 0.433 199 R N -0.295 120.196 120.500 -0.015 0.000 2.091 199 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 199 R C 2.331 178.627 176.300 -0.007 0.000 1.136 199 R CA 1.450 57.541 56.100 -0.015 0.000 0.959 199 R CB -0.248 30.045 30.300 -0.012 0.000 0.856 199 R HN 0.321 nan 8.270 nan 0.000 0.437 200 L N -0.024 121.201 121.223 0.003 0.000 1.976 200 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 200 L C 2.143 179.026 176.870 0.023 0.000 1.071 200 L CA 1.505 56.352 54.840 0.011 0.000 0.746 200 L CB -0.373 41.696 42.059 0.016 0.000 0.890 200 L HN 0.132 nan 8.230 nan 0.000 0.432 201 V N 0.316 120.257 119.914 0.044 0.000 2.380 201 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 201 V C 2.380 178.489 176.094 0.025 0.000 1.063 201 V CA 2.052 64.395 62.300 0.073 0.000 1.055 201 V CB -0.557 31.352 31.823 0.143 0.000 0.657 201 V HN 0.513 nan 8.190 nan 0.000 0.455 202 E N -0.137 120.058 120.200 -0.008 0.000 2.150 202 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 202 E C 2.258 178.845 176.600 -0.021 0.000 0.985 202 E CA 1.256 57.638 56.400 -0.030 0.000 0.814 202 E CB -0.244 29.430 29.700 -0.042 0.000 0.752 202 E HN 0.648 nan 8.360 nan 0.000 0.466 203 A N 1.295 124.108 122.820 -0.011 0.000 1.861 203 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 203 A C 2.336 179.919 177.584 -0.003 0.000 1.199 203 A CA 1.182 53.212 52.037 -0.012 0.000 0.613 203 A CB -0.447 18.545 19.000 -0.014 0.000 0.846 203 A HN 0.257 nan 8.150 nan 0.000 0.446 204 A N -0.562 122.264 122.820 0.011 0.000 1.929 204 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 204 A C 1.735 179.348 177.584 0.049 0.000 1.176 204 A CA 1.305 53.358 52.037 0.028 0.000 0.628 204 A CB -0.360 18.665 19.000 0.041 0.000 0.816 204 A HN 0.431 nan 8.150 nan 0.000 0.444 205 L N -1.280 119.971 121.223 0.047 0.000 2.857 205 L HA 0.300 4.640 4.340 -0.000 0.000 0.249 205 L C 1.290 178.168 176.870 0.013 0.000 1.172 205 L CA 0.231 55.100 54.840 0.049 0.000 0.980 205 L CB -0.064 42.044 42.059 0.082 0.000 1.299 205 L HN 0.485 nan 8.230 nan 0.000 0.535 206 G N 1.489 110.287 108.800 -0.003 0.000 2.341 206 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 206 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 206 G C 0.482 175.349 174.900 -0.056 0.000 1.021 206 G CA 0.469 45.552 45.100 -0.028 0.000 0.905 206 G HN 0.536 nan 8.290 nan 0.000 0.508 207 A N -0.352 122.430 122.820 -0.063 0.000 2.257 207 A HA 0.993 5.313 4.320 -0.000 0.000 0.290 207 A C 0.757 178.268 177.584 -0.121 0.000 1.201 207 A CA 0.390 52.359 52.037 -0.113 0.000 0.863 207 A CB 0.599 19.511 19.000 -0.147 0.000 1.256 207 A HN 1.573 nan 8.150 nan 0.000 0.506 208 R N -1.554 118.853 120.500 -0.156 0.000 2.680 208 R HA 0.542 4.882 4.340 -0.000 0.000 0.269 208 R C -1.197 175.004 176.300 -0.165 0.000 1.026 208 R CA -0.138 55.879 56.100 -0.139 0.000 0.889 208 R CB 0.836 31.056 30.300 -0.134 0.000 1.241 208 R HN 0.646 nan 8.270 nan 0.000 0.463 209 T N -0.269 114.203 114.554 -0.137 0.000 2.776 209 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 209 T C 1.297 175.920 174.700 -0.128 0.000 0.921 209 T CA -0.159 61.844 62.100 -0.162 0.000 1.038 209 T CB 1.289 70.085 68.868 -0.121 0.000 0.910 209 T HN 0.701 nan 8.240 nan 0.000 0.536 210 A N 3.994 126.713 122.820 -0.170 0.000 1.908 210 A HA 0.336 4.656 4.320 -0.000 0.000 0.218 210 A C 0.674 178.330 177.584 0.120 0.000 1.181 210 A CA 0.978 52.991 52.037 -0.040 0.000 0.627 210 A CB -0.689 18.289 19.000 -0.036 0.000 0.818 210 A HN 1.226 nan 8.150 nan 0.000 0.445 211 F N -5.522 114.394 119.950 -0.057 0.000 2.807 211 F HA 0.692 5.218 4.527 -0.000 0.000 0.316 211 F C -0.863 174.919 175.800 -0.029 0.000 1.162 211 F CA -1.194 56.792 58.000 -0.024 0.000 0.910 211 F CB 0.587 39.594 39.000 0.011 0.000 1.314 211 F HN 0.390 nan 8.300 nan 0.000 0.454 212 A N 1.813 124.848 122.820 0.358 0.000 2.572 212 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 212 A C -2.132 175.644 177.584 0.319 0.000 1.072 212 A CA -0.732 51.436 52.037 0.218 0.000 0.691 212 A CB 1.636 20.676 19.000 0.066 0.000 1.291 212 A HN 0.762 nan 8.150 nan 0.000 0.404 213 I N 1.615 122.363 120.570 0.297 0.000 2.439 213 I HA 0.663 4.833 4.170 -0.000 0.000 0.285 213 I C 0.688 176.900 176.117 0.159 0.000 1.021 213 I CA 0.418 61.862 61.300 0.240 0.000 1.091 213 I CB 0.236 38.414 38.000 0.298 0.000 1.242 213 I HN 1.560 nan 8.210 nan 0.000 0.439 214 G N 5.672 114.536 108.800 0.106 0.000 2.730 214 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 214 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 214 G C -1.267 173.671 174.900 0.062 0.000 1.343 214 G CA -0.812 44.333 45.100 0.076 0.000 0.826 214 G HN 0.593 nan 8.290 nan 0.000 0.582 215 D N 1.233 121.660 120.400 0.046 0.000 2.479 215 D HA 0.552 5.192 4.640 -0.000 0.000 0.246 215 D C -1.355 174.962 176.300 0.029 0.000 1.336 215 D CA -0.419 53.602 54.000 0.034 0.000 0.967 215 D CB 1.470 42.287 40.800 0.028 0.000 1.275 215 D HN 0.559 nan 8.370 nan 0.000 0.577 216 P HA 0.274 nan 4.420 nan 0.000 0.269 216 P C -2.679 174.645 177.300 0.040 0.000 1.215 216 P CA -1.124 61.992 63.100 0.027 0.000 0.780 216 P CB -0.056 31.657 31.700 0.022 0.000 0.898 217 P HA 0.059 nan 4.420 nan 0.000 0.267 217 P C 0.181 177.524 177.300 0.070 0.000 1.205 217 P CA 0.294 63.429 63.100 0.058 0.000 0.765 217 P CB 0.952 32.669 31.700 0.029 0.000 0.828 218 E N 1.495 121.765 120.200 0.116 0.000 2.489 218 E HA 0.151 4.501 4.350 -0.000 0.000 0.204 218 E C -0.288 176.449 176.600 0.229 0.000 1.006 218 E CA 0.140 56.620 56.400 0.134 0.000 0.936 218 E CB 0.396 30.168 29.700 0.121 0.000 1.002 218 E HN 0.453 nan 8.360 nan 0.000 0.488 219 F N 0.488 120.466 119.950 0.048 0.000 2.639 219 F HA 0.487 5.014 4.527 -0.000 0.000 0.326 219 F C -1.695 174.118 175.800 0.021 0.000 1.150 219 F CA -0.656 57.375 58.000 0.051 0.000 1.057 219 F CB 1.032 40.091 39.000 0.098 0.000 1.300 219 F HN -0.131 nan 8.300 nan 0.000 0.486 220 A N 4.151 126.518 122.820 -0.756 0.000 2.552 220 A HA 0.787 5.107 4.320 -0.000 0.000 0.288 220 A C -1.670 175.247 177.584 -1.111 0.000 1.193 220 A CA -0.702 50.880 52.037 -0.758 0.000 0.713 220 A CB 1.914 20.682 19.000 -0.387 0.000 1.305 220 A HN 0.801 nan 8.150 nan 0.000 0.424 221 E N -0.102 119.446 120.200 -1.087 0.000 2.263 221 E HA 0.621 4.971 4.350 -0.000 0.000 0.268 221 E C -0.882 175.366 176.600 -0.585 0.000 0.884 221 E CA -0.669 55.201 56.400 -0.882 0.000 0.766 221 E CB 1.805 30.841 29.700 -1.108 0.000 1.196 221 E HN 1.100 nan 8.360 nan 0.000 0.416 222 A N 3.543 126.027 122.820 -0.559 0.000 2.253 222 A HA 0.700 5.020 4.320 -0.000 0.000 0.316 222 A C -0.212 177.011 177.584 -0.602 0.000 1.327 222 A CA -0.187 51.504 52.037 -0.577 0.000 0.917 222 A CB 0.793 19.365 19.000 -0.713 0.000 1.162 222 A HN 0.650 nan 8.150 nan 0.000 0.535 223 A N 2.796 125.393 122.820 -0.372 0.000 2.289 223 A HA 0.558 4.878 4.320 -0.000 0.000 0.298 223 A C 0.539 177.974 177.584 -0.248 0.000 1.208 223 A CA -0.464 51.411 52.037 -0.269 0.000 0.845 223 A CB -0.002 18.900 19.000 -0.163 0.000 1.125 223 A HN 0.892 nan 8.150 nan 0.000 0.517 224 L N 2.225 123.318 121.223 -0.216 0.000 2.591 224 L HA 0.123 4.463 4.340 -0.000 0.000 0.228 224 L C 0.908 177.726 176.870 -0.085 0.000 1.133 224 L CA 0.704 55.460 54.840 -0.141 0.000 0.880 224 L CB -0.531 41.471 42.059 -0.094 0.000 1.033 224 L HN 0.863 nan 8.230 nan 0.000 0.450 225 T N -5.643 108.858 114.554 -0.088 0.000 2.883 225 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 225 T C -2.454 172.131 174.700 -0.191 0.000 1.158 225 T CA -1.653 60.401 62.100 -0.077 0.000 1.007 225 T CB 2.084 70.986 68.868 0.055 0.000 1.186 225 T HN -0.300 nan 8.240 nan 0.000 0.499 226 P HA 0.169 nan 4.420 nan 0.000 0.247 226 P C -0.737 176.121 177.300 -0.736 0.000 1.225 226 P CA 0.093 62.807 63.100 -0.644 0.000 0.768 226 P CB -0.215 30.966 31.700 -0.866 0.000 1.020 227 W N -0.284 121.004 121.300 -0.021 0.000 2.703 227 W HA 0.445 5.105 4.660 -0.000 0.000 0.359 227 W C 0.457 176.968 176.519 -0.013 0.000 1.168 227 W CA -0.811 56.525 57.345 -0.014 0.000 1.177 227 W CB 0.254 29.706 29.460 -0.012 0.000 1.434 227 W HN -0.390 nan 8.180 nan 0.000 0.618 228 S N 0.663 116.529 115.700 0.277 0.000 2.632 228 S HA 0.444 4.914 4.470 -0.000 0.000 0.267 228 S C 0.516 175.188 174.600 0.119 0.000 1.276 228 S CA 0.063 58.352 58.200 0.149 0.000 0.998 228 S CB 0.958 64.230 63.200 0.119 0.000 0.953 228 S HN 1.204 nan 8.310 nan 0.000 0.547 229 A N -0.288 122.581 122.820 0.082 0.000 2.799 229 A HA -0.085 4.235 4.320 -0.000 0.000 0.287 229 A C 0.741 178.358 177.584 0.055 0.000 1.484 229 A CA 1.041 53.114 52.037 0.061 0.000 0.813 229 A CB -2.003 17.025 19.000 0.047 0.000 1.009 229 A HN 1.269 nan 8.150 nan 0.000 0.545 230 G N -1.365 107.470 108.800 0.058 0.000 3.119 230 G HA2 0.705 4.665 3.960 -0.000 0.000 0.206 230 G HA3 0.705 4.665 3.960 -0.000 0.000 0.206 230 G C -2.959 171.954 174.900 0.021 0.000 1.313 230 G CA -0.859 44.271 45.100 0.049 0.000 1.010 230 G HN 0.280 nan 8.290 nan 0.000 0.578 231 P HA 0.287 nan 4.420 nan 0.000 0.271 231 P C -0.493 176.774 177.300 -0.055 0.000 1.226 231 P CA 0.162 63.263 63.100 0.002 0.000 0.765 231 P CB 0.607 32.315 31.700 0.013 0.000 0.835 232 R N 2.240 122.701 120.500 -0.064 0.000 2.765 232 R HA 0.598 4.938 4.340 -0.000 0.000 0.277 232 R C -1.763 174.461 176.300 -0.125 0.000 1.028 232 R CA -0.786 55.175 56.100 -0.232 0.000 0.860 232 R CB 0.591 30.759 30.300 -0.220 0.000 1.270 232 R HN 0.341 nan 8.270 nan 0.000 0.484 233 F N -1.043 118.856 119.950 -0.085 0.000 2.613 233 F HA 0.717 5.244 4.527 -0.000 0.000 0.314 233 F C -0.604 175.096 175.800 -0.167 0.000 1.075 233 F CA -1.415 56.527 58.000 -0.096 0.000 0.945 233 F CB 1.283 40.229 39.000 -0.090 0.000 1.310 233 F HN 0.344 nan 8.300 nan 0.000 0.467 234 R N 1.489 122.040 120.500 0.086 0.000 2.643 234 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 234 R C -1.605 174.639 176.300 -0.094 0.000 0.995 234 R CA -1.007 54.986 56.100 -0.179 0.000 1.032 234 R CB 1.744 31.918 30.300 -0.211 0.000 1.126 234 R HN 0.479 nan 8.270 nan 0.000 0.505 235 L N 1.018 122.062 121.223 -0.298 0.000 2.341 235 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 235 L C -0.314 176.474 176.870 -0.137 0.000 1.005 235 L CA -0.855 53.903 54.840 -0.137 0.000 0.818 235 L CB 1.519 43.516 42.059 -0.103 0.000 1.259 235 L HN 0.834 nan 8.230 nan 0.000 0.418 236 A N 2.568 125.416 122.820 0.047 0.000 2.353 236 A HA 0.856 5.176 4.320 -0.000 0.000 0.299 236 A C -0.210 177.445 177.584 0.118 0.000 1.089 236 A CA -0.501 51.641 52.037 0.175 0.000 0.736 236 A CB 1.267 20.430 19.000 0.270 0.000 1.195 236 A HN 0.802 nan 8.150 nan 0.000 0.447 237 A N 1.794 124.682 122.820 0.113 0.000 2.488 237 A HA 0.507 4.827 4.320 -0.000 0.000 0.249 237 A C 0.410 178.039 177.584 0.075 0.000 1.083 237 A CA 0.171 52.255 52.037 0.078 0.000 0.768 237 A CB -0.360 18.682 19.000 0.070 0.000 1.017 237 A HN 1.910 nan 8.150 nan 0.000 0.496 238 V N 2.410 122.359 119.914 0.058 0.000 2.394 238 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 238 V C -1.265 174.851 176.094 0.036 0.000 1.031 238 V CA -1.250 61.080 62.300 0.050 0.000 0.881 238 V CB 0.825 32.676 31.823 0.047 0.000 0.982 238 V HN 0.832 nan 8.190 nan 0.000 0.451 239 P HA 0.011 nan 4.420 nan 0.000 0.213 239 P C 1.053 178.364 177.300 0.019 0.000 1.170 239 P CA 1.067 64.182 63.100 0.025 0.000 0.893 239 P CB -0.253 31.461 31.700 0.024 0.000 0.784 240 G N 2.279 111.091 108.800 0.019 0.000 2.168 240 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.240 240 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.240 240 G C -1.301 173.605 174.900 0.010 0.000 1.080 240 G CA -0.296 44.813 45.100 0.014 0.000 0.877 240 G HN 0.294 nan 8.290 nan 0.000 0.446 241 P HA 0.124 nan 4.420 nan 0.000 0.234 241 P C 1.204 178.503 177.300 -0.001 0.000 1.175 241 P CA 0.621 63.723 63.100 0.002 0.000 0.801 241 P CB 0.446 32.147 31.700 0.002 0.000 0.891 242 G N 1.881 110.681 108.800 -0.000 0.000 2.503 242 G HA2 0.370 4.330 3.960 -0.000 0.000 0.257 242 G HA3 0.370 4.330 3.960 -0.000 0.000 0.257 242 G C -2.228 172.668 174.900 -0.007 0.000 1.214 242 G CA -0.665 44.434 45.100 -0.003 0.000 0.839 242 G HN 0.042 nan 8.290 nan 0.000 0.559 243 P HA 0.033 nan 4.420 nan 0.000 0.271 243 P C -0.363 176.926 177.300 -0.018 0.000 1.197 243 P CA -0.237 62.849 63.100 -0.023 0.000 0.777 243 P CB 0.541 32.228 31.700 -0.022 0.000 0.827 244 V N 1.956 121.849 119.914 -0.035 0.000 2.495 244 V HA 0.168 4.288 4.120 -0.000 0.000 0.298 244 V C -0.022 176.068 176.094 -0.007 0.000 1.031 244 V CA -0.744 61.549 62.300 -0.011 0.000 0.871 244 V CB 1.562 33.379 31.823 -0.010 0.000 0.988 244 V HN 0.409 nan 8.190 nan 0.000 0.432 245 E N 7.908 128.131 120.200 0.038 0.000 2.417 245 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 245 E C -2.256 174.419 176.600 0.124 0.000 1.000 245 E CA -1.747 54.684 56.400 0.052 0.000 0.919 245 E CB 0.600 30.328 29.700 0.047 0.000 0.955 245 E HN 0.447 nan 8.360 nan 0.000 0.455 246 P HA 0.010 nan 4.420 nan 0.000 0.269 246 P C -0.500 176.939 177.300 0.233 0.000 1.209 246 P CA -0.137 63.121 63.100 0.263 0.000 0.776 246 P CB 0.745 32.505 31.700 0.100 0.000 0.876 247 V N 4.277 124.334 119.914 0.240 0.000 2.630 247 V HA 0.392 4.512 4.120 -0.000 0.000 0.305 247 V C 0.752 176.822 176.094 -0.039 0.000 1.046 247 V CA -0.665 61.599 62.300 -0.061 0.000 0.934 247 V CB 1.423 33.048 31.823 -0.331 0.000 1.003 247 V HN 0.468 nan 8.190 nan 0.000 0.451 248 R N 3.258 123.732 120.500 -0.043 0.000 2.310 248 R HA 0.693 5.033 4.340 -0.000 0.000 0.324 248 R C -1.257 175.017 176.300 -0.042 0.000 0.955 248 R CA -0.232 55.852 56.100 -0.026 0.000 0.830 248 R CB 1.120 31.417 30.300 -0.004 0.000 1.154 248 R HN 0.585 nan 8.270 nan 0.000 0.458 249 L N 2.148 123.338 121.223 -0.054 0.000 2.346 249 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 249 L C -0.635 176.239 176.870 0.007 0.000 1.007 249 L CA -1.030 53.782 54.840 -0.046 0.000 0.818 249 L CB 1.967 43.948 42.059 -0.130 0.000 1.284 249 L HN 0.605 nan 8.230 nan 0.000 0.424 250 H N 3.128 122.163 119.070 -0.059 0.000 2.587 250 H HA 0.526 5.082 4.556 -0.000 0.000 0.325 250 H C -1.304 174.002 175.328 -0.037 0.000 1.012 250 H CA -0.400 55.618 56.048 -0.049 0.000 1.213 250 H CB 1.039 30.776 29.762 -0.042 0.000 1.431 250 H HN 0.371 nan 8.280 nan 0.000 0.492 251 L N 4.972 126.024 121.223 -0.284 0.000 2.280 251 L HA 0.298 4.638 4.340 -0.000 0.000 0.287 251 L C -0.521 176.222 176.870 -0.211 0.000 1.023 251 L CA -0.849 53.897 54.840 -0.157 0.000 0.819 251 L CB 1.384 43.374 42.059 -0.115 0.000 1.212 251 L HN 0.662 nan 8.230 nan 0.000 0.420 252 D N 3.663 124.028 120.400 -0.059 0.000 2.380 252 D HA 0.454 5.094 4.640 -0.000 0.000 0.230 252 D C 0.014 176.295 176.300 -0.032 0.000 1.154 252 D CA 0.129 54.111 54.000 -0.028 0.000 0.859 252 D CB 1.968 42.800 40.800 0.054 0.000 1.045 252 D HN 0.553 nan 8.370 nan 0.000 0.495 253 A N 1.572 124.363 122.820 -0.050 0.000 2.281 253 A HA 0.812 5.132 4.320 -0.000 0.000 0.329 253 A C -0.365 177.209 177.584 -0.018 0.000 1.122 253 A CA -0.685 51.335 52.037 -0.028 0.000 0.850 253 A CB 1.262 20.245 19.000 -0.028 0.000 1.207 253 A HN 0.503 nan 8.150 nan 0.000 0.495 254 A N -0.176 122.641 122.820 -0.006 0.000 2.317 254 A HA 0.848 5.168 4.320 -0.000 0.000 0.327 254 A C 0.513 178.099 177.584 0.004 0.000 1.178 254 A CA 0.294 52.327 52.037 -0.006 0.000 0.817 254 A CB 0.343 19.346 19.000 0.005 0.000 1.189 254 A HN 2.803 nan 8.150 nan 0.000 0.489 255 G N 0.115 108.912 108.800 -0.005 0.000 2.373 255 G HA2 0.419 4.379 3.960 -0.000 0.000 0.634 255 G HA3 0.419 4.379 3.960 -0.000 0.000 0.634 255 G C -0.060 174.835 174.900 -0.009 0.000 1.267 255 G CA 0.002 45.104 45.100 0.002 0.000 1.008 255 G HN 2.089 nan 8.290 nan 0.000 0.497 256 T N -1.431 113.120 114.554 -0.005 0.000 2.889 256 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 256 T C 1.699 176.420 174.700 0.036 0.000 0.995 256 T CA 0.723 62.814 62.100 -0.016 0.000 1.092 256 T CB 1.537 70.386 68.868 -0.031 0.000 0.954 256 T HN 2.204 nan 8.240 nan 0.000 0.506 257 A N 2.589 125.436 122.820 0.045 0.000 1.933 257 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 257 A C 2.022 179.676 177.584 0.117 0.000 1.175 257 A CA 1.632 53.757 52.037 0.146 0.000 0.628 257 A CB -1.009 18.068 19.000 0.128 0.000 0.814 257 A HN 0.923 nan 8.150 nan 0.000 0.444 258 D N -0.199 120.217 120.400 0.026 0.000 2.106 258 D HA -0.105 4.535 4.640 -0.000 0.000 0.191 258 D C 2.316 178.639 176.300 0.037 0.000 0.997 258 D CA 1.772 55.774 54.000 0.004 0.000 0.834 258 D CB -0.241 40.549 40.800 -0.016 0.000 0.956 258 D HN 0.362 nan 8.370 nan 0.000 0.448 259 S N -0.394 115.326 115.700 0.034 0.000 2.368 259 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 259 S C 2.158 176.789 174.600 0.051 0.000 1.029 259 S CA 0.393 58.611 58.200 0.029 0.000 0.988 259 S CB -0.135 63.078 63.200 0.022 0.000 0.838 259 S HN 0.237 nan 8.310 nan 0.000 0.462 260 L N 0.719 122.011 121.223 0.116 0.000 2.083 260 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 260 L C 2.574 179.560 176.870 0.193 0.000 1.083 260 L CA 1.485 56.445 54.840 0.200 0.000 0.752 260 L CB -0.697 41.553 42.059 0.318 0.000 0.899 260 L HN 0.498 nan 8.230 nan 0.000 0.433 261 H N 0.450 119.438 119.070 -0.137 0.000 2.276 261 H HA -0.145 4.411 4.556 -0.000 0.000 0.301 261 H C 2.458 177.595 175.328 -0.319 0.000 1.073 261 H CA 1.499 57.142 56.048 -0.675 0.000 1.311 261 H CB 0.131 29.412 29.762 -0.802 0.000 1.379 261 H HN 0.131 nan 8.280 nan 0.000 0.494 262 R N 0.659 121.024 120.500 -0.225 0.000 2.113 262 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 262 R C 2.759 178.947 176.300 -0.187 0.000 1.142 262 R CA 1.909 57.879 56.100 -0.217 0.000 0.953 262 R CB -0.426 29.829 30.300 -0.075 0.000 0.860 262 R HN 0.417 nan 8.270 nan 0.000 0.438 263 R N 0.091 120.528 120.500 -0.105 0.000 2.083 263 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 263 R C 2.098 178.353 176.300 -0.075 0.000 1.137 263 R CA 1.888 57.951 56.100 -0.062 0.000 0.951 263 R CB -0.377 29.917 30.300 -0.010 0.000 0.851 263 R HN 0.229 nan 8.270 nan 0.000 0.434 264 A N 0.363 123.134 122.820 -0.083 0.000 1.933 264 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 264 A C 2.292 179.796 177.584 -0.134 0.000 1.175 264 A CA 1.535 53.539 52.037 -0.055 0.000 0.628 264 A CB -0.478 18.554 19.000 0.054 0.000 0.814 264 A HN 0.246 nan 8.150 nan 0.000 0.444 265 V N 0.727 120.472 119.914 -0.280 0.000 2.244 265 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 265 V C 2.095 178.099 176.094 -0.151 0.000 1.042 265 V CA 2.345 64.485 62.300 -0.267 0.000 1.006 265 V CB -0.889 30.691 31.823 -0.406 0.000 0.641 265 V HN 0.502 nan 8.190 nan 0.000 0.446 266 D N 0.584 120.902 120.400 -0.137 0.000 2.271 266 D HA -0.119 4.521 4.640 -0.000 0.000 0.207 266 D C 1.810 178.073 176.300 -0.062 0.000 0.983 266 D CA 1.405 55.354 54.000 -0.086 0.000 0.878 266 D CB -0.282 40.473 40.800 -0.074 0.000 0.920 266 D HN 0.482 nan 8.370 nan 0.000 0.479 267 A N -0.303 122.481 122.820 -0.060 0.000 2.238 267 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 267 A C 1.779 179.343 177.584 -0.033 0.000 1.177 267 A CA 0.802 52.816 52.037 -0.037 0.000 0.804 267 A CB -0.408 18.578 19.000 -0.024 0.000 0.823 267 A HN 0.218 nan 8.150 nan 0.000 0.482 268 G N -1.547 107.226 108.800 -0.045 0.000 2.198 268 G HA2 0.044 4.004 3.960 -0.000 0.000 0.260 268 G HA3 0.044 4.004 3.960 -0.000 0.000 0.260 268 G C 0.395 175.279 174.900 -0.027 0.000 1.025 268 G CA 0.538 45.616 45.100 -0.037 0.000 0.769 268 G HN 1.554 nan 8.290 nan 0.000 0.507 269 A N -0.390 122.415 122.820 -0.026 0.000 2.286 269 A HA 0.755 5.075 4.320 -0.000 0.000 0.286 269 A C 0.857 178.439 177.584 -0.003 0.000 1.097 269 A CA -0.450 51.584 52.037 -0.005 0.000 0.821 269 A CB 0.490 19.500 19.000 0.017 0.000 1.076 269 A HN 0.415 nan 8.150 nan 0.000 0.490 270 R N 1.546 122.053 120.500 0.013 0.000 2.309 270 R HA 0.306 4.646 4.340 -0.000 0.000 0.331 270 R C -1.219 175.114 176.300 0.054 0.000 1.116 270 R CA 0.081 56.193 56.100 0.021 0.000 0.970 270 R CB -0.124 30.185 30.300 0.016 0.000 1.024 270 R HN 0.465 nan 8.270 nan 0.000 0.472 271 V N 4.872 124.820 119.914 0.056 0.000 2.394 271 V HA -0.004 4.116 4.120 -0.000 0.000 0.282 271 V C 1.051 177.217 176.094 0.119 0.000 1.031 271 V CA -0.470 61.904 62.300 0.124 0.000 0.881 271 V CB 1.650 33.515 31.823 0.070 0.000 0.982 271 V HN 0.748 nan 8.190 nan 0.000 0.451 272 D N 3.139 123.627 120.400 0.148 0.000 2.384 272 D HA 0.138 4.778 4.640 -0.000 0.000 0.222 272 D C 0.632 176.989 176.300 0.094 0.000 0.976 272 D CA 1.378 55.442 54.000 0.105 0.000 0.915 272 D CB 0.358 41.219 40.800 0.101 0.000 0.896 272 D HN 0.873 nan 8.370 nan 0.000 0.523 273 G N -1.143 107.729 108.800 0.120 0.000 2.369 273 G HA2 0.178 4.138 3.960 -0.000 0.000 0.307 273 G HA3 0.178 4.138 3.960 -0.000 0.000 0.307 273 G C -3.018 171.870 174.900 -0.019 0.000 1.327 273 G CA -0.835 44.308 45.100 0.071 0.000 0.963 273 G HN 0.003 nan 8.290 nan 0.000 0.590 274 P HA 0.232 nan 4.420 nan 0.000 0.270 274 P C -2.324 174.744 177.300 -0.387 0.000 1.221 274 P CA -0.580 62.166 63.100 -0.589 0.000 0.788 274 P CB -0.120 31.386 31.700 -0.323 0.000 0.904 275 P HA 0.040 nan 4.420 nan 0.000 0.271 275 P C -0.720 176.547 177.300 -0.055 0.000 1.220 275 P CA 0.377 63.445 63.100 -0.053 0.000 0.768 275 P CB 0.360 32.073 31.700 0.022 0.000 0.848 276 V N 5.248 125.157 119.914 -0.009 0.000 2.532 276 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 276 V C 1.086 177.125 176.094 -0.092 0.000 1.041 276 V CA -0.775 61.494 62.300 -0.051 0.000 0.926 276 V CB 1.289 33.090 31.823 -0.036 0.000 0.992 276 V HN 0.439 nan 8.190 nan 0.000 0.457 277 R N 3.162 123.590 120.500 -0.119 0.000 2.248 277 R HA 0.418 4.758 4.340 -0.000 0.000 0.328 277 R C -0.611 175.524 176.300 -0.275 0.000 1.067 277 R CA -0.726 55.273 56.100 -0.168 0.000 0.924 277 R CB 0.721 30.947 30.300 -0.123 0.000 1.013 277 R HN 0.451 nan 8.270 nan 0.000 0.454 278 R N 3.482 123.700 120.500 -0.470 0.000 2.428 278 R HA 0.238 4.578 4.340 -0.000 0.000 0.294 278 R C -1.366 174.457 176.300 -0.795 0.000 1.000 278 R CA -2.622 52.947 56.100 -0.886 0.000 0.960 278 R CB 0.332 29.599 30.300 -1.722 0.000 1.076 278 R HN 0.342 nan 8.270 nan 0.000 0.475 279 P HA -0.179 nan 4.420 nan 0.000 0.216 279 P C 0.290 177.554 177.300 -0.060 0.000 1.154 279 P CA 1.405 64.390 63.100 -0.192 0.000 0.865 279 P CB -0.127 31.579 31.700 0.009 0.000 0.789 280 W N -0.285 121.035 121.300 0.033 0.000 3.435 280 W HA 0.508 5.168 4.660 -0.000 0.000 0.303 280 W C 0.611 177.158 176.519 0.047 0.000 1.297 280 W CA -0.226 57.141 57.345 0.037 0.000 1.638 280 W CB -1.467 28.012 29.460 0.032 0.000 1.015 280 W HN 0.083 nan 8.180 nan 0.000 0.760 281 G N 2.053 110.815 108.800 -0.065 0.000 2.367 281 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.295 281 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.295 281 G C -0.047 174.834 174.900 -0.032 0.000 1.019 281 G CA -0.351 44.730 45.100 -0.031 0.000 1.224 281 G HN 0.467 nan 8.290 nan 0.000 0.510 282 R N -0.516 119.869 120.500 -0.192 0.000 2.563 282 R HA 0.344 4.684 4.340 -0.000 0.000 0.262 282 R C -0.797 175.405 176.300 -0.162 0.000 1.128 282 R CA -0.684 55.363 56.100 -0.090 0.000 0.969 282 R CB 1.625 31.983 30.300 0.097 0.000 1.251 282 R HN 0.234 nan 8.270 nan 0.000 0.442 283 S N 2.608 118.262 115.700 -0.076 0.000 2.452 283 S HA 0.337 4.807 4.470 -0.000 0.000 0.284 283 S C -0.388 174.206 174.600 -0.010 0.000 1.171 283 S CA -0.573 57.591 58.200 -0.060 0.000 1.064 283 S CB 1.106 64.286 63.200 -0.034 0.000 0.967 283 S HN 0.374 nan 8.310 nan 0.000 0.484 284 E N 1.969 122.170 120.200 0.001 0.000 2.393 284 E HA 0.706 5.056 4.350 -0.000 0.000 0.273 284 E C -1.180 175.483 176.600 0.106 0.000 0.918 284 E CA -0.948 55.454 56.400 0.003 0.000 0.773 284 E CB 2.003 31.712 29.700 0.015 0.000 1.275 284 E HN 0.548 nan 8.360 nan 0.000 0.451 285 F N -1.940 118.010 119.950 0.000 0.000 2.668 285 F HA 0.686 5.213 4.527 -0.000 0.000 0.309 285 F C -1.661 174.158 175.800 0.031 0.000 1.117 285 F CA -1.170 56.839 58.000 0.016 0.000 0.951 285 F CB 0.832 39.852 39.000 0.033 0.000 1.323 285 F HN 0.181 nan 8.300 nan 0.000 0.451 286 V N 2.978 123.014 119.914 0.204 0.000 2.513 286 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 286 V C -0.254 175.949 176.094 0.182 0.000 1.035 286 V CA -0.729 61.622 62.300 0.085 0.000 0.889 286 V CB 1.786 33.650 31.823 0.067 0.000 0.988 286 V HN 0.733 nan 8.190 nan 0.000 0.440 287 I N 3.258 123.883 120.570 0.092 0.000 2.378 287 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 287 I C -0.136 176.011 176.117 0.050 0.000 0.992 287 I CA -0.042 61.324 61.300 0.109 0.000 1.154 287 I CB 2.049 40.109 38.000 0.100 0.000 1.315 287 I HN 0.629 nan 8.210 nan 0.000 0.448 288 T N 6.770 121.352 114.554 0.047 0.000 2.772 288 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 288 T C -0.046 174.659 174.700 0.007 0.000 0.994 288 T CA -0.629 61.485 62.100 0.023 0.000 0.951 288 T CB 0.833 69.713 68.868 0.020 0.000 0.933 288 T HN 0.254 nan 8.240 nan 0.000 0.447 289 L N 5.011 126.232 121.223 -0.002 0.000 2.417 289 L HA 0.237 4.577 4.340 -0.000 0.000 0.268 289 L C -0.842 175.988 176.870 -0.067 0.000 1.158 289 L CA -2.169 52.658 54.840 -0.022 0.000 0.819 289 L CB 0.712 42.769 42.059 -0.003 0.000 1.112 289 L HN 0.350 nan 8.230 nan 0.000 0.458 290 P HA -0.236 nan 4.420 nan 0.000 0.218 290 P C 0.673 177.906 177.300 -0.112 0.000 1.150 290 P CA 1.452 64.512 63.100 -0.066 0.000 0.841 290 P CB 0.031 31.703 31.700 -0.046 0.000 0.784 291 E N -1.536 118.549 120.200 -0.192 0.000 2.489 291 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 291 E C 1.535 177.916 176.600 -0.365 0.000 1.057 291 E CA 0.845 57.072 56.400 -0.288 0.000 0.866 291 E CB -0.550 28.919 29.700 -0.386 0.000 0.916 291 E HN 0.336 nan 8.360 nan 0.000 0.500 292 G N 1.494 110.136 108.800 -0.264 0.000 2.313 292 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 292 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 292 G C 0.161 175.010 174.900 -0.085 0.000 1.023 292 G CA -0.158 44.845 45.100 -0.162 0.000 0.626 292 G HN 0.384 nan 8.290 nan 0.000 0.503 293 H N 1.952 120.996 119.070 -0.044 0.000 3.195 293 H HA 0.298 4.854 4.556 -0.000 0.000 0.302 293 H C 0.461 175.752 175.328 -0.061 0.000 0.950 293 H CA 0.813 56.823 56.048 -0.064 0.000 1.398 293 H CB 0.283 29.985 29.762 -0.101 0.000 1.377 293 H HN 0.574 nan 8.280 nan 0.000 0.572 294 E N 3.428 123.672 120.200 0.073 0.000 2.113 294 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 294 E C -0.259 176.330 176.600 -0.019 0.000 0.924 294 E CA -0.481 55.932 56.400 0.023 0.000 0.764 294 E CB 0.928 30.642 29.700 0.024 0.000 1.104 294 E HN 0.375 nan 8.360 nan 0.000 0.406 295 L N 3.738 124.937 121.223 -0.041 0.000 2.283 295 L HA 0.284 4.624 4.340 -0.000 0.000 0.281 295 L C 0.394 177.193 176.870 -0.119 0.000 1.033 295 L CA -0.694 54.092 54.840 -0.090 0.000 0.848 295 L CB 0.863 42.857 42.059 -0.108 0.000 1.226 295 L HN 0.454 nan 8.230 nan 0.000 0.429 296 T N 1.698 116.173 114.554 -0.133 0.000 2.780 296 T HA 0.466 4.816 4.350 -0.000 0.000 0.294 296 T C -0.210 174.261 174.700 -0.382 0.000 0.949 296 T CA -0.398 61.578 62.100 -0.206 0.000 1.074 296 T CB 1.148 69.967 68.868 -0.080 0.000 0.910 296 T HN 0.195 nan 8.240 nan 0.000 0.501 297 V N 5.686 125.256 119.914 -0.574 0.000 2.370 297 V HA 0.612 4.732 4.120 -0.000 0.000 0.283 297 V C 0.224 176.015 176.094 -0.505 0.000 1.023 297 V CA -0.671 61.260 62.300 -0.615 0.000 0.857 297 V CB 1.478 32.774 31.823 -0.878 0.000 0.985 297 V HN 1.143 nan 8.190 nan 0.000 0.443 298 S N 4.020 119.509 115.700 -0.350 0.000 2.532 298 S HA 0.932 5.402 4.470 -0.000 0.000 0.299 298 S C -0.519 174.040 174.600 -0.069 0.000 1.105 298 S CA -0.424 57.683 58.200 -0.155 0.000 1.018 298 S CB 2.041 65.225 63.200 -0.027 0.000 1.021 298 S HN 1.146 nan 8.310 nan 0.000 0.483 299 A N 3.371 126.177 122.820 -0.023 0.000 2.386 299 A HA 0.946 5.266 4.320 -0.000 0.000 0.308 299 A C -2.041 175.542 177.584 -0.003 0.000 1.128 299 A CA -2.266 49.765 52.037 -0.010 0.000 0.789 299 A CB 0.689 19.687 19.000 -0.003 0.000 1.325 299 A HN 0.585 nan 8.150 nan 0.000 0.437 300 P HA -0.079 nan 4.420 nan 0.000 0.214 300 P C 0.557 177.839 177.300 -0.030 0.000 1.163 300 P CA 2.008 65.109 63.100 0.001 0.000 0.883 300 P CB -0.305 31.391 31.700 -0.006 0.000 0.788 301 V N 0.000 119.856 119.914 -0.096 0.000 2.409 301 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 301 V CA 0.000 62.209 62.300 -0.152 0.000 1.235 301 V CB 0.000 31.598 31.823 -0.375 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556