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 2jjm_1_G DATA FIRST_RESID 2 DATA SEQUENCE KLKIGITCYP XXGGSGVVGT ELGKQLAERG HEIHFITSGL PXXXXKVYPN DATA SEQUENCE IYFHEVTVNX XXXFQYPPYD LALASKMAEV AQRENLDILH VHYAIPHAIC DATA SEQUENCE AYLAKQMIGE RIKIVTTLHG TDITVLGSDP SLNNLIRFGI EQSDVVTAVS DATA SEQUENCE HSLINETHEL VKPNKDIQTV YNFIDERVYF KRDMTQLKKE YGISXXXKIL DATA SEQUENCE IHISNFRKVK RVQDVVQAFA KIVTEVDAKL LLVGDGPEFC TILQLVKNLH DATA SEQUENCE IEDRVLFLGK QDNVAELLAM SDLMLLLSEK ESFGLVLLEA MACGVPCIGT DATA SEQUENCE RVGGIPEVIQ HGDTGYLCEV GDTTGVADQA IQLLKDEELH RNMGERARES DATA SEQUENCE VYEQFRSEKI VSQYETIYYD VLR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.769 176.600 0.281 0.000 0.988 2 K CA 0.000 56.389 56.287 0.170 0.000 0.838 2 K CB 0.000 32.597 32.500 0.161 0.000 1.064 3 L N 1.341 122.797 121.223 0.389 0.000 2.482 3 L HA 0.459 4.799 4.340 -0.001 0.000 0.263 3 L C -1.483 175.424 176.870 0.061 0.000 0.957 3 L CA -0.466 54.469 54.840 0.159 0.000 0.836 3 L CB 2.300 44.312 42.059 -0.078 0.000 1.324 3 L HN 0.218 nan 8.230 nan 0.000 0.406 4 K N 5.265 125.643 120.400 -0.036 0.000 2.299 4 K HA 0.590 4.910 4.320 -0.001 0.000 0.268 4 K C -0.891 175.618 176.600 -0.151 0.000 1.075 4 K CA -0.380 55.882 56.287 -0.042 0.000 0.936 4 K CB 0.673 33.138 32.500 -0.058 0.000 1.228 4 K HN 0.312 nan 8.250 nan 0.000 0.454 5 I N 1.402 121.867 120.570 -0.175 0.000 2.498 5 I HA 0.414 4.584 4.170 -0.001 0.000 0.301 5 I C 0.737 176.721 176.117 -0.221 0.000 0.984 5 I CA -0.886 60.232 61.300 -0.303 0.000 1.204 5 I CB 1.462 39.197 38.000 -0.441 0.000 1.362 5 I HN 0.541 nan 8.210 nan 0.000 0.471 6 G N 5.499 114.156 108.800 -0.239 0.000 2.487 6 G HA2 0.672 4.631 3.960 -0.001 0.000 0.314 6 G HA3 0.672 4.631 3.960 -0.001 0.000 0.314 6 G C -0.936 173.834 174.900 -0.216 0.000 1.267 6 G CA -0.232 44.748 45.100 -0.200 0.000 0.937 6 G HN 0.344 nan 8.290 nan 0.000 0.481 7 I N 1.113 121.495 120.570 -0.313 0.000 2.460 7 I HA 0.527 4.697 4.170 -0.001 0.000 0.298 7 I C 0.304 176.370 176.117 -0.086 0.000 0.989 7 I CA -0.290 60.868 61.300 -0.237 0.000 1.173 7 I CB 2.516 40.266 38.000 -0.418 0.000 1.338 7 I HN 0.268 nan 8.210 nan 0.000 0.456 8 T N 4.718 119.227 114.554 -0.075 0.000 2.879 8 T HA 0.686 5.036 4.350 -0.001 0.000 0.290 8 T C -0.842 173.677 174.700 -0.301 0.000 0.993 8 T CA -0.456 61.532 62.100 -0.187 0.000 0.975 8 T CB 0.929 69.608 68.868 -0.314 0.000 0.981 8 T HN 0.885 nan 8.240 nan 0.000 0.439 9 C N 1.521 120.630 119.300 -0.318 0.000 3.260 9 C HA 0.648 5.108 4.460 -0.001 0.000 0.366 9 C C -2.017 172.851 174.990 -0.204 0.000 1.537 9 C CA -1.156 57.682 59.018 -0.300 0.000 1.160 9 C CB 0.283 27.898 27.740 -0.207 0.000 1.760 9 C HN 0.716 nan 8.230 nan 0.000 0.432 10 Y N 1.567 121.883 120.300 0.027 0.000 2.944 10 Y HA 0.522 5.071 4.550 -0.001 0.000 0.335 10 Y C -1.799 174.063 175.900 -0.063 0.000 1.075 10 Y CA -2.008 56.089 58.100 -0.005 0.000 1.240 10 Y CB -0.880 37.560 38.460 -0.033 0.000 1.167 10 Y HN 0.569 nan 8.280 nan 0.000 0.555 15 G N 0.619 109.401 108.800 -0.029 0.000 2.395 15 G HA2 0.094 4.054 3.960 -0.001 0.000 0.214 15 G HA3 0.094 4.054 3.960 -0.001 0.000 0.214 15 G C 2.244 177.090 174.900 -0.091 0.000 1.177 15 G CA 2.618 47.706 45.100 -0.020 0.000 0.794 15 G HN 1.541 nan 8.290 nan 0.000 0.532 16 S N 0.984 116.547 115.700 -0.228 0.000 2.374 16 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 16 S C 2.464 176.923 174.600 -0.235 0.000 1.037 16 S CA 1.837 59.783 58.200 -0.424 0.000 1.024 16 S CB -1.069 61.912 63.200 -0.366 0.000 0.861 16 S HN 0.464 nan 8.310 nan 0.000 0.456 17 G N 1.593 110.315 108.800 -0.130 0.000 2.421 17 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.216 17 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.216 17 G C 1.481 176.306 174.900 -0.124 0.000 1.171 17 G CA 1.107 46.142 45.100 -0.109 0.000 0.775 17 G HN 0.506 nan 8.290 nan 0.000 0.543 18 V N 0.810 120.665 119.914 -0.099 0.000 2.231 18 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 18 V C 3.040 179.051 176.094 -0.138 0.000 1.054 18 V CA 1.889 64.133 62.300 -0.094 0.000 1.015 18 V CB -0.958 30.818 31.823 -0.078 0.000 0.638 18 V HN 0.255 nan 8.190 nan 0.000 0.444 19 V N 1.060 120.878 119.914 -0.160 0.000 2.261 19 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 19 V C 2.726 178.720 176.094 -0.168 0.000 1.047 19 V CA 2.295 64.473 62.300 -0.203 0.000 1.015 19 V CB -1.733 30.082 31.823 -0.013 0.000 0.642 19 V HN 0.604 nan 8.190 nan 0.000 0.446 20 G N -0.103 108.485 108.800 -0.354 0.000 2.476 20 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 20 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 20 G C 1.687 176.543 174.900 -0.073 0.000 1.164 20 G CA 1.834 46.598 45.100 -0.560 0.000 0.768 20 G HN 0.486 nan 8.290 nan 0.000 0.560 21 T N 0.520 115.058 114.554 -0.027 0.000 2.708 21 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 21 T C 2.217 177.004 174.700 0.145 0.000 1.037 21 T CA 1.620 63.755 62.100 0.060 0.000 1.146 21 T CB -0.161 68.645 68.868 -0.103 0.000 0.865 21 T HN 0.353 nan 8.240 nan 0.000 0.435 22 E N 1.038 121.286 120.200 0.080 0.000 2.072 22 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 22 E C 1.980 178.779 176.600 0.331 0.000 0.985 22 E CA 0.548 57.049 56.400 0.168 0.000 0.801 22 E CB -0.581 29.160 29.700 0.068 0.000 0.750 22 E HN 0.323 nan 8.360 nan 0.000 0.452 23 L N -0.128 121.325 121.223 0.384 0.000 2.079 23 L HA -0.015 4.324 4.340 -0.001 0.000 0.210 23 L C 2.084 179.071 176.870 0.196 0.000 1.081 23 L CA 2.498 57.579 54.840 0.402 0.000 0.752 23 L CB -1.056 41.166 42.059 0.273 0.000 0.896 23 L HN 0.211 nan 8.230 nan 0.000 0.433 24 G N -0.901 107.997 108.800 0.164 0.000 2.403 24 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 24 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 24 G C 1.696 176.628 174.900 0.053 0.000 1.154 24 G CA 0.713 45.839 45.100 0.045 0.000 0.784 24 G HN 0.466 nan 8.290 nan 0.000 0.538 25 K N -0.131 120.329 120.400 0.101 0.000 2.026 25 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 25 K C 2.640 179.217 176.600 -0.037 0.000 1.048 25 K CA 1.317 57.557 56.287 -0.077 0.000 0.929 25 K CB -0.137 32.349 32.500 -0.023 0.000 0.713 25 K HN 0.182 nan 8.250 nan 0.000 0.439 26 Q N 0.742 120.596 119.800 0.091 0.000 2.002 26 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 26 Q C 2.359 178.421 176.000 0.102 0.000 0.988 26 Q CA 1.537 57.404 55.803 0.106 0.000 0.843 26 Q CB -0.458 28.348 28.738 0.112 0.000 0.908 26 Q HN 0.393 nan 8.270 nan 0.000 0.420 27 L N 0.393 121.689 121.223 0.122 0.000 2.129 27 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 27 L C 2.480 179.466 176.870 0.193 0.000 1.087 27 L CA 1.127 56.088 54.840 0.203 0.000 0.757 27 L CB -0.601 41.550 42.059 0.153 0.000 0.896 27 L HN 0.185 nan 8.230 nan 0.000 0.434 28 A N -0.050 122.812 122.820 0.071 0.000 1.855 28 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 28 A C 2.103 179.736 177.584 0.081 0.000 1.191 28 A CA 1.530 53.590 52.037 0.039 0.000 0.613 28 A CB -0.460 18.474 19.000 -0.109 0.000 0.829 28 A HN 0.459 nan 8.150 nan 0.000 0.442 29 E N -0.285 119.967 120.200 0.087 0.000 2.267 29 E HA -0.171 4.179 4.350 -0.001 0.000 0.197 29 E C 1.550 178.203 176.600 0.089 0.000 0.998 29 E CA 0.805 57.288 56.400 0.137 0.000 0.830 29 E CB -0.172 29.622 29.700 0.156 0.000 0.751 29 E HN 0.507 nan 8.360 nan 0.000 0.491 30 R N -0.380 120.162 120.500 0.070 0.000 2.335 30 R HA 0.088 4.428 4.340 -0.001 0.000 0.223 30 R C 1.010 177.238 176.300 -0.121 0.000 0.940 30 R CA 0.485 56.590 56.100 0.007 0.000 1.086 30 R CB 0.557 30.890 30.300 0.055 0.000 1.073 30 R HN 0.254 nan 8.270 nan 0.000 0.504 31 G N 0.577 109.343 108.800 -0.057 0.000 2.195 31 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.246 31 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.246 31 G C 0.098 174.950 174.900 -0.080 0.000 0.984 31 G CA -0.258 44.797 45.100 -0.075 0.000 0.633 31 G HN 0.380 nan 8.290 nan 0.000 0.525 32 H N 0.744 119.856 119.070 0.070 0.000 2.679 32 H HA 0.436 4.991 4.556 -0.001 0.000 0.369 32 H C 0.387 175.741 175.328 0.043 0.000 1.178 32 H CA 0.464 56.542 56.048 0.050 0.000 1.419 32 H CB 1.054 30.834 29.762 0.030 0.000 1.458 32 H HN 0.480 nan 8.280 nan 0.000 0.605 33 E N 2.198 122.513 120.200 0.193 0.000 2.055 33 E HA 0.241 4.590 4.350 -0.001 0.000 0.274 33 E C -0.865 175.796 176.600 0.102 0.000 0.949 33 E CA -0.738 55.756 56.400 0.156 0.000 0.775 33 E CB 0.126 29.944 29.700 0.197 0.000 1.097 33 E HN 0.262 nan 8.360 nan 0.000 0.404 34 I N 4.098 124.657 120.570 -0.020 0.000 2.396 34 I HA 0.152 4.322 4.170 -0.001 0.000 0.292 34 I C -0.091 175.853 176.117 -0.288 0.000 0.999 34 I CA -0.319 60.868 61.300 -0.188 0.000 1.310 34 I CB 1.132 38.930 38.000 -0.335 0.000 1.404 34 I HN 0.526 nan 8.210 nan 0.000 0.496 35 H N 6.693 125.615 119.070 -0.247 0.000 2.866 35 H HA 0.279 4.834 4.556 -0.001 0.000 0.287 35 H C -1.017 174.192 175.328 -0.199 0.000 1.106 35 H CA -0.524 55.475 56.048 -0.082 0.000 1.396 35 H CB 0.691 30.424 29.762 -0.049 0.000 1.469 35 H HN 0.296 nan 8.280 nan 0.000 0.500 36 F N 3.229 123.124 119.950 -0.093 0.000 2.506 36 F HA 0.146 4.673 4.527 -0.000 0.000 0.371 36 F C 0.933 176.776 175.800 0.073 0.000 1.078 36 F CA -0.012 57.922 58.000 -0.109 0.000 1.195 36 F CB 0.436 39.238 39.000 -0.330 0.000 1.099 36 F HN 0.362 nan 8.300 nan 0.000 0.548 37 I N 3.814 124.503 120.570 0.198 0.000 2.428 37 I HA 0.293 4.463 4.170 -0.001 0.000 0.279 37 I C -0.157 176.039 176.117 0.132 0.000 1.040 37 I CA -0.135 61.258 61.300 0.155 0.000 1.171 37 I CB 1.112 39.121 38.000 0.015 0.000 1.312 37 I HN 0.521 nan 8.210 nan 0.000 0.470 38 T N 2.968 117.642 114.554 0.199 0.000 3.159 38 T HA 0.222 4.572 4.350 -0.001 0.000 0.343 38 T C -0.608 174.227 174.700 0.225 0.000 1.364 38 T CA -0.640 61.573 62.100 0.188 0.000 1.102 38 T CB 1.284 70.239 68.868 0.145 0.000 1.263 38 T HN 0.425 nan 8.240 nan 0.000 0.477 39 S N 2.921 118.785 115.700 0.273 0.000 2.411 39 S HA 0.723 5.192 4.470 -0.001 0.000 0.304 39 S C 0.817 175.507 174.600 0.150 0.000 1.098 39 S CA 0.230 58.566 58.200 0.228 0.000 1.068 39 S CB 0.293 63.674 63.200 0.302 0.000 1.032 39 S HN 1.467 nan 8.310 nan 0.000 0.511 40 G N 1.879 110.741 108.800 0.103 0.000 2.512 40 G HA2 0.363 4.323 3.960 -0.001 0.000 0.181 40 G HA3 0.363 4.323 3.960 -0.001 0.000 0.181 40 G C -1.756 173.149 174.900 0.008 0.000 1.173 40 G CA -0.896 44.233 45.100 0.047 0.000 0.988 40 G HN 0.701 nan 8.290 nan 0.000 0.485 41 L N 2.075 123.281 121.223 -0.028 0.000 2.492 41 L HA 0.342 4.682 4.340 -0.001 0.000 0.259 41 L C -2.302 174.499 176.870 -0.115 0.000 1.229 41 L CA -1.074 53.712 54.840 -0.090 0.000 0.903 41 L CB 1.566 43.568 42.059 -0.095 0.000 1.114 41 L HN 0.308 nan 8.230 nan 0.000 0.494 48 V N 2.344 122.179 119.914 -0.131 0.000 2.612 48 V HA 0.546 4.665 4.120 -0.001 0.000 0.301 48 V C -2.033 173.973 176.094 -0.146 0.000 1.059 48 V CA -0.402 61.880 62.300 -0.030 0.000 0.886 48 V CB 1.221 33.025 31.823 -0.031 0.000 1.007 48 V HN 0.660 nan 8.190 nan 0.000 0.426 49 Y N 6.692 127.003 120.300 0.018 0.000 2.330 49 Y HA 0.513 5.063 4.550 -0.001 0.000 0.336 49 Y C -1.571 174.283 175.900 -0.076 0.000 1.036 49 Y CA -2.039 56.058 58.100 -0.004 0.000 1.125 49 Y CB 1.916 40.391 38.460 0.026 0.000 1.194 49 Y HN 0.486 nan 8.280 nan 0.000 0.469 50 P HA -0.101 nan 4.420 nan 0.000 0.226 50 P C 0.218 177.457 177.300 -0.102 0.000 1.153 50 P CA 1.117 64.192 63.100 -0.042 0.000 0.777 50 P CB 0.287 31.993 31.700 0.011 0.000 0.794 51 N N -0.567 118.127 118.700 -0.010 0.000 2.275 51 N HA 0.099 4.839 4.740 -0.001 0.000 0.236 51 N C -0.313 175.173 175.510 -0.039 0.000 1.154 51 N CA -0.060 53.017 53.050 0.045 0.000 0.866 51 N CB 0.121 38.680 38.487 0.120 0.000 1.093 51 N HN 0.153 nan 8.380 nan 0.000 0.515 52 I N 1.262 121.697 120.570 -0.226 0.000 2.439 52 I HA 0.318 4.487 4.170 -0.001 0.000 0.283 52 I C -1.118 174.740 176.117 -0.432 0.000 1.023 52 I CA -0.817 60.346 61.300 -0.227 0.000 1.100 52 I CB 0.977 38.933 38.000 -0.074 0.000 1.238 52 I HN -0.122 nan 8.210 nan 0.000 0.445 53 Y N 5.204 125.283 120.300 -0.368 0.000 2.420 53 Y HA 0.540 5.090 4.550 -0.001 0.000 0.334 53 Y C -0.516 175.171 175.900 -0.354 0.000 1.094 53 Y CA -0.665 57.269 58.100 -0.277 0.000 1.126 53 Y CB 1.769 40.017 38.460 -0.353 0.000 1.217 53 Y HN 0.301 nan 8.280 nan 0.000 0.462 54 F N 2.357 122.316 119.950 0.015 0.000 2.427 54 F HA 0.377 4.904 4.527 -0.000 0.000 0.348 54 F C -0.076 175.676 175.800 -0.079 0.000 1.125 54 F CA -0.752 57.290 58.000 0.070 0.000 0.989 54 F CB 0.855 39.878 39.000 0.038 0.000 1.165 54 F HN 0.419 nan 8.300 nan 0.000 0.442 55 H N 2.765 122.008 119.070 0.287 0.000 2.457 55 H HA 0.306 4.862 4.556 -0.001 0.000 0.335 55 H C -0.624 174.821 175.328 0.194 0.000 1.115 55 H CA -0.598 55.578 56.048 0.212 0.000 1.219 55 H CB 2.392 32.250 29.762 0.160 0.000 1.471 55 H HN 0.571 nan 8.280 nan 0.000 0.491 56 E N 3.052 123.403 120.200 0.252 0.000 2.238 56 E HA 0.242 4.591 4.350 -0.001 0.000 0.267 56 E C -1.170 175.535 176.600 0.175 0.000 0.887 56 E CA -0.900 55.623 56.400 0.205 0.000 0.769 56 E CB 2.238 32.035 29.700 0.162 0.000 1.187 56 E HN 0.251 nan 8.360 nan 0.000 0.416 57 V N 3.617 123.640 119.914 0.181 0.000 2.427 57 V HA 0.173 4.293 4.120 -0.001 0.000 0.268 57 V C 0.381 176.572 176.094 0.161 0.000 1.046 57 V CA -0.189 62.206 62.300 0.158 0.000 0.970 57 V CB 0.403 32.329 31.823 0.172 0.000 1.001 57 V HN 0.729 nan 8.190 nan 0.000 0.476 58 T N 3.099 117.728 114.554 0.124 0.000 2.795 58 T HA 0.761 5.111 4.350 -0.001 0.000 0.282 58 T C -0.385 174.382 174.700 0.112 0.000 0.980 58 T CA -0.657 61.510 62.100 0.112 0.000 1.012 58 T CB 1.547 70.470 68.868 0.091 0.000 0.936 58 T HN 0.331 nan 8.240 nan 0.000 0.457 59 V N 2.635 122.620 119.914 0.117 0.000 3.103 59 V HA 0.724 4.843 4.120 -0.001 0.000 0.318 59 V C -0.350 175.809 176.094 0.109 0.000 1.114 59 V CA -1.167 61.203 62.300 0.116 0.000 1.020 59 V CB 1.818 33.719 31.823 0.130 0.000 1.085 59 V HN 1.016 nan 8.190 nan 0.000 0.446 66 Q N 1.443 121.385 119.800 0.238 0.000 2.020 66 Q HA -0.017 4.322 4.340 -0.001 0.000 0.198 66 Q C -0.576 175.324 176.000 -0.166 0.000 0.974 66 Q CA 1.596 57.389 55.803 -0.016 0.000 0.829 66 Q CB 0.225 28.947 28.738 -0.028 0.000 0.894 66 Q HN 0.539 nan 8.270 nan 0.000 0.433 67 Y N -0.190 120.091 120.300 -0.031 0.000 2.477 67 Y HA 0.292 4.842 4.550 -0.001 0.000 0.347 67 Y C -2.027 173.757 175.900 -0.193 0.000 0.981 67 Y CA -3.054 55.003 58.100 -0.071 0.000 1.033 67 Y CB 1.460 39.886 38.460 -0.056 0.000 1.245 67 Y HN 0.031 nan 8.280 nan 0.000 0.455 68 P HA 0.124 nan 4.420 nan 0.000 0.265 68 P C -2.578 174.668 177.300 -0.090 0.000 1.222 68 P CA -1.138 61.931 63.100 -0.051 0.000 0.767 68 P CB 0.449 32.182 31.700 0.055 0.000 0.801 69 P HA -0.016 nan 4.420 nan 0.000 0.238 69 P C 0.680 177.975 177.300 -0.008 0.000 1.679 69 P CA -0.012 62.989 63.100 -0.165 0.000 1.080 69 P CB -0.772 30.762 31.700 -0.276 0.000 1.961 70 Y N 1.980 122.253 120.300 -0.045 0.000 2.181 70 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 70 Y C 1.580 177.499 175.900 0.030 0.000 1.146 70 Y CA 1.778 59.883 58.100 0.008 0.000 1.164 70 Y CB -0.278 38.197 38.460 0.025 0.000 0.982 70 Y HN 0.089 nan 8.280 nan 0.000 0.515 71 D N 0.450 120.803 120.400 -0.079 0.000 2.088 71 D HA -0.197 4.443 4.640 -0.001 0.000 0.191 71 D C 2.187 178.391 176.300 -0.161 0.000 0.992 71 D CA 1.616 55.522 54.000 -0.156 0.000 0.831 71 D CB -0.638 40.159 40.800 -0.005 0.000 0.973 71 D HN 0.308 nan 8.370 nan 0.000 0.447 72 L N 1.231 122.406 121.223 -0.080 0.000 2.043 72 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 72 L C 2.524 179.352 176.870 -0.069 0.000 1.075 72 L CA 1.456 56.266 54.840 -0.050 0.000 0.752 72 L CB -1.219 40.830 42.059 -0.016 0.000 0.891 72 L HN -0.009 nan 8.230 nan 0.000 0.432 73 A N -1.002 121.766 122.820 -0.088 0.000 1.902 73 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 73 A C 2.272 179.785 177.584 -0.119 0.000 1.181 73 A CA 1.848 53.845 52.037 -0.067 0.000 0.623 73 A CB -0.820 18.164 19.000 -0.027 0.000 0.818 73 A HN 0.364 nan 8.150 nan 0.000 0.443 74 L N -0.360 120.704 121.223 -0.265 0.000 2.093 74 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 74 L C 2.615 179.403 176.870 -0.136 0.000 1.085 74 L CA 2.096 56.778 54.840 -0.264 0.000 0.755 74 L CB -0.808 40.946 42.059 -0.510 0.000 0.904 74 L HN 0.327 nan 8.230 nan 0.000 0.435 75 A N -1.411 121.342 122.820 -0.112 0.000 1.877 75 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 75 A C 2.526 180.076 177.584 -0.058 0.000 1.186 75 A CA 1.985 53.985 52.037 -0.062 0.000 0.620 75 A CB -1.248 17.730 19.000 -0.036 0.000 0.822 75 A HN 0.526 nan 8.150 nan 0.000 0.443 76 S N -0.694 114.976 115.700 -0.050 0.000 2.370 76 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 76 S C 2.142 176.717 174.600 -0.041 0.000 1.033 76 S CA 2.158 60.337 58.200 -0.036 0.000 1.011 76 S CB -0.275 62.915 63.200 -0.015 0.000 0.852 76 S HN 0.511 nan 8.310 nan 0.000 0.457 77 K N 0.779 121.155 120.400 -0.041 0.000 2.097 77 K HA 0.135 4.455 4.320 -0.001 0.000 0.205 77 K C 2.103 178.657 176.600 -0.076 0.000 1.050 77 K CA 1.375 57.640 56.287 -0.036 0.000 0.938 77 K CB -0.381 32.116 32.500 -0.005 0.000 0.718 77 K HN 0.401 nan 8.250 nan 0.000 0.442 78 M N -0.335 119.216 119.600 -0.082 0.000 2.065 78 M HA -0.188 4.292 4.480 -0.001 0.000 0.259 78 M C 2.167 178.397 176.300 -0.118 0.000 1.069 78 M CA 1.987 57.224 55.300 -0.105 0.000 1.110 78 M CB -0.406 32.143 32.600 -0.085 0.000 1.328 78 M HN 0.283 nan 8.290 nan 0.000 0.405 79 A N -0.233 122.530 122.820 -0.094 0.000 1.883 79 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 79 A C 2.021 179.546 177.584 -0.099 0.000 1.186 79 A CA 2.131 54.112 52.037 -0.093 0.000 0.624 79 A CB -0.938 18.017 19.000 -0.075 0.000 0.822 79 A HN 0.601 nan 8.150 nan 0.000 0.444 80 E N -0.156 119.992 120.200 -0.086 0.000 2.031 80 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 80 E C 1.998 178.523 176.600 -0.126 0.000 0.994 80 E CA 1.747 58.099 56.400 -0.081 0.000 0.800 80 E CB -0.172 29.500 29.700 -0.047 0.000 0.752 80 E HN 0.328 nan 8.360 nan 0.000 0.447 81 V N 1.623 121.428 119.914 -0.182 0.000 2.332 81 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 81 V C 2.552 178.464 176.094 -0.303 0.000 1.055 81 V CA 1.766 63.878 62.300 -0.313 0.000 1.038 81 V CB -0.998 30.518 31.823 -0.512 0.000 0.651 81 V HN 0.416 nan 8.190 nan 0.000 0.450 82 A N 0.980 123.657 122.820 -0.239 0.000 1.859 82 A HA -0.330 3.989 4.320 -0.001 0.000 0.217 82 A C 2.274 179.746 177.584 -0.186 0.000 1.198 82 A CA 2.381 54.289 52.037 -0.215 0.000 0.629 82 A CB -0.653 18.248 19.000 -0.164 0.000 0.830 82 A HN 0.754 nan 8.150 nan 0.000 0.446 83 Q N -1.368 118.345 119.800 -0.144 0.000 2.378 83 Q HA -0.006 4.334 4.340 -0.001 0.000 0.205 83 Q C 2.086 178.017 176.000 -0.114 0.000 0.954 83 Q CA 1.007 56.740 55.803 -0.117 0.000 0.901 83 Q CB -0.179 28.506 28.738 -0.089 0.000 0.981 83 Q HN 0.655 nan 8.270 nan 0.000 0.483 84 R N 0.575 120.998 120.500 -0.129 0.000 2.062 84 R HA -0.043 4.297 4.340 -0.001 0.000 0.226 84 R C 1.406 177.622 176.300 -0.141 0.000 1.125 84 R CA 1.297 57.330 56.100 -0.111 0.000 0.966 84 R CB 0.311 30.555 30.300 -0.094 0.000 0.861 84 R HN 0.246 nan 8.270 nan 0.000 0.433 85 E N 0.376 120.442 120.200 -0.224 0.000 2.489 85 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 85 E C -0.202 176.255 176.600 -0.237 0.000 1.057 85 E CA -0.049 56.180 56.400 -0.285 0.000 0.866 85 E CB 0.057 29.405 29.700 -0.586 0.000 0.916 85 E HN 0.264 nan 8.360 nan 0.000 0.500 86 N N 1.209 119.794 118.700 -0.193 0.000 2.708 86 N HA -0.179 4.561 4.740 -0.001 0.000 0.255 86 N C -0.568 174.844 175.510 -0.164 0.000 1.046 86 N CA 0.346 53.307 53.050 -0.148 0.000 0.715 86 N CB -1.218 37.207 38.487 -0.103 0.000 0.895 86 N HN 0.213 nan 8.380 nan 0.000 0.545 87 L N 0.262 121.360 121.223 -0.208 0.000 2.452 87 L HA 0.094 4.434 4.340 -0.001 0.000 0.267 87 L C 1.667 178.439 176.870 -0.164 0.000 1.188 87 L CA -0.176 54.537 54.840 -0.210 0.000 0.821 87 L CB 0.403 42.312 42.059 -0.250 0.000 1.102 87 L HN 0.134 nan 8.230 nan 0.000 0.470 88 D N 1.202 121.500 120.400 -0.169 0.000 2.414 88 D HA 0.199 4.838 4.640 -0.001 0.000 0.237 88 D C 0.222 176.410 176.300 -0.187 0.000 0.975 88 D CA 1.085 54.992 54.000 -0.155 0.000 0.917 88 D CB 0.582 41.291 40.800 -0.152 0.000 1.061 88 D HN 0.190 nan 8.370 nan 0.000 0.480 89 I N 0.639 121.050 120.570 -0.265 0.000 2.603 89 I HA 0.251 4.421 4.170 -0.001 0.000 0.300 89 I C -0.975 174.978 176.117 -0.273 0.000 1.017 89 I CA -0.808 60.308 61.300 -0.307 0.000 1.098 89 I CB 2.600 40.271 38.000 -0.548 0.000 1.279 89 I HN -0.202 nan 8.210 nan 0.000 0.437 90 L N 5.591 126.695 121.223 -0.199 0.000 2.388 90 L HA 0.408 4.747 4.340 -0.001 0.000 0.267 90 L C -1.033 175.804 176.870 -0.055 0.000 0.995 90 L CA -0.109 54.650 54.840 -0.135 0.000 0.864 90 L CB 0.543 42.539 42.059 -0.105 0.000 1.216 90 L HN 0.599 nan 8.230 nan 0.000 0.430 91 H N 4.075 123.040 119.070 -0.176 0.000 2.556 91 H HA 0.624 5.180 4.556 -0.001 0.000 0.310 91 H C -1.205 174.104 175.328 -0.032 0.000 1.057 91 H CA -0.734 55.251 56.048 -0.105 0.000 1.264 91 H CB 1.327 31.033 29.762 -0.093 0.000 1.404 91 H HN 0.460 nan 8.280 nan 0.000 0.462 92 V N 5.452 125.475 119.914 0.181 0.000 2.769 92 V HA 0.097 4.217 4.120 -0.001 0.000 0.312 92 V C 0.351 176.460 176.094 0.025 0.000 1.058 92 V CA -0.360 61.986 62.300 0.076 0.000 0.952 92 V CB 1.883 33.761 31.823 0.092 0.000 1.019 92 V HN 0.928 nan 8.190 nan 0.000 0.445 93 H N 1.910 120.996 119.070 0.026 0.000 2.788 93 H HA 0.175 4.731 4.556 -0.001 0.000 0.262 93 H C -0.452 175.086 175.328 0.350 0.000 0.968 93 H CA 0.278 56.425 56.048 0.165 0.000 1.218 93 H CB 1.263 31.067 29.762 0.069 0.000 1.443 93 H HN 0.574 nan 8.280 nan 0.000 0.478 94 Y N 0.363 120.913 120.300 0.417 0.000 2.596 94 Y HA 0.481 5.031 4.550 -0.000 0.000 0.326 94 Y C 1.139 177.136 175.900 0.162 0.000 1.167 94 Y CA -0.094 58.153 58.100 0.244 0.000 1.246 94 Y CB 1.209 39.763 38.460 0.157 0.000 1.347 94 Y HN -0.054 nan 8.280 nan 0.000 0.515 95 A N 1.606 124.347 122.820 -0.133 0.000 1.861 95 A HA 0.172 4.492 4.320 -0.001 0.000 0.212 95 A C 0.177 177.771 177.584 0.015 0.000 1.199 95 A CA 0.840 52.845 52.037 -0.052 0.000 0.613 95 A CB -0.294 18.619 19.000 -0.144 0.000 0.846 95 A HN 0.444 nan 8.150 nan 0.000 0.446 96 I N 0.093 120.688 120.570 0.041 0.000 2.385 96 I HA 0.279 4.448 4.170 -0.001 0.000 0.294 96 I C -1.957 174.170 176.117 0.017 0.000 0.988 96 I CA -2.162 59.175 61.300 0.061 0.000 1.265 96 I CB 0.981 39.035 38.000 0.091 0.000 1.388 96 I HN 0.053 nan 8.210 nan 0.000 0.480 97 P HA 0.012 nan 4.420 nan 0.000 0.234 97 P C 1.213 178.531 177.300 0.030 0.000 1.175 97 P CA 0.765 63.855 63.100 -0.017 0.000 0.801 97 P CB 0.084 31.813 31.700 0.047 0.000 0.891 98 H N 1.056 120.179 119.070 0.088 0.000 2.375 98 H HA -0.220 4.335 4.556 -0.001 0.000 0.289 98 H C 1.908 177.265 175.328 0.047 0.000 1.121 98 H CA 1.806 57.880 56.048 0.044 0.000 1.207 98 H CB -1.476 28.305 29.762 0.031 0.000 1.355 98 H HN 0.135 nan 8.280 nan 0.000 0.486 99 A N 0.642 123.564 122.820 0.171 0.000 1.858 99 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 99 A C 2.718 180.374 177.584 0.120 0.000 1.190 99 A CA 1.760 53.859 52.037 0.104 0.000 0.617 99 A CB -0.790 18.240 19.000 0.049 0.000 0.827 99 A HN 0.263 nan 8.150 nan 0.000 0.443 100 I N -0.463 120.186 120.570 0.131 0.000 2.315 100 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 100 I C 2.478 178.718 176.117 0.205 0.000 1.117 100 I CA 1.006 62.422 61.300 0.193 0.000 1.404 100 I CB -0.378 37.723 38.000 0.168 0.000 1.071 100 I HN 0.400 nan 8.210 nan 0.000 0.419 101 C N 0.236 119.618 119.300 0.136 0.000 2.429 101 C HA -0.141 4.319 4.460 -0.001 0.000 0.277 101 C C 3.108 178.142 174.990 0.073 0.000 1.262 101 C CA 0.891 59.961 59.018 0.086 0.000 1.733 101 C CB -1.396 26.377 27.740 0.055 0.000 2.010 101 C HN 0.594 nan 8.230 nan 0.000 0.483 102 A N -0.909 121.964 122.820 0.088 0.000 1.969 102 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 102 A C 1.937 179.565 177.584 0.073 0.000 1.169 102 A CA 1.594 53.661 52.037 0.050 0.000 0.635 102 A CB -0.841 18.188 19.000 0.047 0.000 0.810 102 A HN 0.687 nan 8.150 nan 0.000 0.445 103 Y N 0.445 120.754 120.300 0.014 0.000 2.114 103 Y HA -0.167 4.383 4.550 -0.001 0.000 0.284 103 Y C 1.952 177.874 175.900 0.037 0.000 1.143 103 Y CA 1.787 59.901 58.100 0.023 0.000 1.135 103 Y CB -0.453 38.050 38.460 0.072 0.000 0.980 103 Y HN 0.204 nan 8.280 nan 0.000 0.499 104 L N -0.131 121.070 121.223 -0.037 0.000 2.013 104 L HA -0.307 4.033 4.340 -0.001 0.000 0.212 104 L C 2.802 179.579 176.870 -0.156 0.000 1.073 104 L CA 1.437 56.199 54.840 -0.130 0.000 0.753 104 L CB -1.106 40.959 42.059 0.011 0.000 0.890 104 L HN 0.421 nan 8.230 nan 0.000 0.432 105 A N -0.243 122.521 122.820 -0.094 0.000 1.892 105 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 105 A C 2.393 179.901 177.584 -0.126 0.000 1.188 105 A CA 2.216 54.196 52.037 -0.095 0.000 0.631 105 A CB -0.571 18.384 19.000 -0.075 0.000 0.822 105 A HN 0.335 nan 8.150 nan 0.000 0.447 106 K N -1.102 119.210 120.400 -0.147 0.000 2.009 106 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 106 K C 2.279 178.767 176.600 -0.187 0.000 1.049 106 K CA 1.695 57.891 56.287 -0.152 0.000 0.929 106 K CB -0.210 32.206 32.500 -0.141 0.000 0.714 106 K HN 0.449 nan 8.250 nan 0.000 0.440 107 Q N 0.078 119.696 119.800 -0.302 0.000 2.135 107 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 107 Q C 2.059 177.963 176.000 -0.159 0.000 0.981 107 Q CA 1.540 57.183 55.803 -0.268 0.000 0.856 107 Q CB -0.245 28.254 28.738 -0.398 0.000 0.902 107 Q HN 0.453 nan 8.270 nan 0.000 0.425 108 M N 0.180 119.694 119.600 -0.143 0.000 2.229 108 M HA -0.058 4.422 4.480 -0.001 0.000 0.264 108 M C 1.670 177.922 176.300 -0.081 0.000 1.063 108 M CA 0.991 56.234 55.300 -0.094 0.000 1.114 108 M CB -0.055 32.497 32.600 -0.080 0.000 1.387 108 M HN 0.175 nan 8.290 nan 0.000 0.420 109 I N -3.139 117.377 120.570 -0.090 0.000 3.874 109 I HA 0.443 4.612 4.170 -0.001 0.000 0.331 109 I C 0.757 176.831 176.117 -0.071 0.000 1.489 109 I CA -0.058 61.195 61.300 -0.078 0.000 1.187 109 I CB -0.768 37.181 38.000 -0.084 0.000 1.150 109 I HN 0.371 nan 8.210 nan 0.000 0.412 110 G N 1.772 110.529 108.800 -0.071 0.000 2.179 110 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 110 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 110 G C 0.252 175.116 174.900 -0.059 0.000 1.010 110 G CA 0.483 45.548 45.100 -0.059 0.000 0.736 110 G HN 0.756 nan 8.290 nan 0.000 0.513 111 E N -2.292 117.863 120.200 -0.075 0.000 2.971 111 E HA -0.256 4.094 4.350 -0.001 0.000 0.278 111 E C 1.016 177.581 176.600 -0.058 0.000 1.009 111 E CA 0.971 57.331 56.400 -0.067 0.000 0.862 111 E CB -0.820 28.850 29.700 -0.049 0.000 1.436 111 E HN 0.792 nan 8.360 nan 0.000 0.434 112 R N 0.759 121.221 120.500 -0.063 0.000 4.263 112 R HA 0.310 4.650 4.340 -0.001 0.000 0.248 112 R C 0.189 176.446 176.300 -0.071 0.000 1.796 112 R CA 0.190 56.254 56.100 -0.060 0.000 1.518 112 R CB 0.194 30.459 30.300 -0.058 0.000 1.342 112 R HN 0.069 nan 8.270 nan 0.000 0.706 113 I N 0.428 120.955 120.570 -0.073 0.000 2.882 113 I HA 0.211 4.380 4.170 -0.001 0.000 0.298 113 I C -1.491 174.579 176.117 -0.077 0.000 1.462 113 I CA -0.823 60.425 61.300 -0.086 0.000 1.000 113 I CB 2.542 40.481 38.000 -0.101 0.000 1.340 113 I HN 0.021 nan 8.210 nan 0.000 0.462 114 K N 6.389 126.736 120.400 -0.089 0.000 2.235 114 K HA 0.583 4.903 4.320 -0.001 0.000 0.266 114 K C -0.754 175.795 176.600 -0.085 0.000 0.980 114 K CA -0.522 55.718 56.287 -0.077 0.000 0.849 114 K CB 1.739 34.194 32.500 -0.076 0.000 1.098 114 K HN 0.453 nan 8.250 nan 0.000 0.445 115 I N 2.700 123.234 120.570 -0.059 0.000 2.331 115 I HA 0.207 4.376 4.170 -0.001 0.000 0.292 115 I C -0.195 175.891 176.117 -0.052 0.000 0.998 115 I CA -0.984 60.287 61.300 -0.048 0.000 1.267 115 I CB 1.413 39.402 38.000 -0.018 0.000 1.386 115 I HN 0.017 nan 8.210 nan 0.000 0.476 116 V N 5.330 125.209 119.914 -0.058 0.000 2.378 116 V HA 0.344 4.464 4.120 -0.001 0.000 0.288 116 V C -0.031 176.061 176.094 -0.002 0.000 1.016 116 V CA -0.424 61.821 62.300 -0.093 0.000 0.840 116 V CB 1.691 33.363 31.823 -0.252 0.000 0.994 116 V HN 0.721 nan 8.190 nan 0.000 0.431 117 T N 3.366 117.914 114.554 -0.010 0.000 2.771 117 T HA 0.428 4.778 4.350 -0.001 0.000 0.281 117 T C 0.067 174.767 174.700 0.000 0.000 0.982 117 T CA -0.271 61.841 62.100 0.020 0.000 0.978 117 T CB 1.292 70.152 68.868 -0.014 0.000 0.930 117 T HN 0.622 nan 8.240 nan 0.000 0.447 118 T N 4.535 119.078 114.554 -0.018 0.000 2.771 118 T HA 0.531 4.881 4.350 -0.001 0.000 0.281 118 T C 0.202 174.860 174.700 -0.070 0.000 0.982 118 T CA -0.570 61.490 62.100 -0.067 0.000 0.978 118 T CB 0.425 69.200 68.868 -0.155 0.000 0.930 118 T HN 0.319 nan 8.240 nan 0.000 0.447 119 L N 3.481 124.613 121.223 -0.153 0.000 2.431 119 L HA 0.636 4.976 4.340 -0.001 0.000 0.260 119 L C 0.617 177.346 176.870 -0.236 0.000 1.098 119 L CA -0.926 53.830 54.840 -0.140 0.000 0.800 119 L CB 0.800 42.761 42.059 -0.162 0.000 1.210 119 L HN 0.622 nan 8.230 nan 0.000 0.465 120 H N -0.837 118.182 119.070 -0.085 0.000 3.110 120 H HA 0.139 4.694 4.556 -0.001 0.000 0.277 120 H C 0.571 175.907 175.328 0.014 0.000 1.571 120 H CA -0.027 56.032 56.048 0.018 0.000 1.206 120 H CB 1.177 31.037 29.762 0.162 0.000 1.852 120 H HN 0.634 nan 8.280 nan 0.000 0.629 121 G N -0.273 108.695 108.800 0.280 0.000 2.511 121 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 121 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 121 G C 1.330 176.311 174.900 0.135 0.000 1.218 121 G CA 2.196 47.404 45.100 0.180 0.000 0.788 121 G HN 0.601 nan 8.290 nan 0.000 0.560 122 T N 0.932 115.621 114.554 0.225 0.000 2.896 122 T HA -0.066 4.283 4.350 -0.001 0.000 0.263 122 T C 1.973 176.780 174.700 0.179 0.000 1.050 122 T CA 1.538 63.775 62.100 0.227 0.000 1.140 122 T CB -0.382 68.666 68.868 0.299 0.000 0.877 122 T HN 0.465 nan 8.240 nan 0.000 0.457 123 D N 1.646 122.044 120.400 -0.003 0.000 2.158 123 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 123 D C 1.704 177.913 176.300 -0.153 0.000 0.995 123 D CA 0.977 54.756 54.000 -0.368 0.000 0.846 123 D CB -0.431 39.589 40.800 -1.300 0.000 0.941 123 D HN 0.401 nan 8.370 nan 0.000 0.456 124 I N 0.163 120.665 120.570 -0.114 0.000 2.899 124 I HA -0.074 4.096 4.170 -0.001 0.000 0.257 124 I C 2.399 178.507 176.117 -0.014 0.000 1.115 124 I CA 0.735 61.995 61.300 -0.067 0.000 1.451 124 I CB -0.596 37.355 38.000 -0.081 0.000 1.251 124 I HN -0.085 nan 8.210 nan 0.000 0.456 125 T N 0.158 114.719 114.554 0.011 0.000 2.544 125 T HA -0.257 4.093 4.350 -0.001 0.000 0.264 125 T C 1.883 176.607 174.700 0.040 0.000 1.096 125 T CA 2.459 64.579 62.100 0.035 0.000 1.181 125 T CB -0.578 68.325 68.868 0.059 0.000 0.864 125 T HN 0.228 nan 8.240 nan 0.000 0.415 126 V N 0.185 120.134 119.914 0.058 0.000 2.575 126 V HA 0.177 4.296 4.120 -0.001 0.000 0.242 126 V C 2.237 178.362 176.094 0.052 0.000 1.045 126 V CA 0.850 63.184 62.300 0.057 0.000 1.065 126 V CB -0.432 31.433 31.823 0.070 0.000 0.717 126 V HN 0.478 nan 8.190 nan 0.000 0.467 127 L N 0.885 122.146 121.223 0.064 0.000 1.994 127 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 127 L C 2.714 179.600 176.870 0.028 0.000 1.071 127 L CA 1.894 56.767 54.840 0.055 0.000 0.745 127 L CB -1.289 40.816 42.059 0.075 0.000 0.892 127 L HN 0.490 nan 8.230 nan 0.000 0.431 128 G N -0.524 108.283 108.800 0.010 0.000 2.499 128 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.221 128 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.221 128 G C 1.781 176.686 174.900 0.009 0.000 1.109 128 G CA 1.167 46.267 45.100 -0.000 0.000 0.749 128 G HN 0.521 nan 8.290 nan 0.000 0.568 129 S N 0.016 115.726 115.700 0.016 0.000 2.387 129 S HA -0.082 4.388 4.470 -0.001 0.000 0.226 129 S C 1.044 175.655 174.600 0.018 0.000 1.026 129 S CA 0.782 58.993 58.200 0.018 0.000 0.972 129 S CB -0.167 63.047 63.200 0.023 0.000 0.814 129 S HN 0.236 nan 8.310 nan 0.000 0.477 130 D N 3.731 124.143 120.400 0.020 0.000 2.363 130 D HA 0.179 4.819 4.640 -0.001 0.000 0.263 130 D C -1.126 175.183 176.300 0.016 0.000 1.258 130 D CA -2.093 51.918 54.000 0.019 0.000 0.907 130 D CB 1.473 42.285 40.800 0.021 0.000 1.107 130 D HN 0.173 nan 8.370 nan 0.000 0.495 131 P HA -0.175 nan 4.420 nan 0.000 0.219 131 P C 1.104 178.411 177.300 0.011 0.000 1.146 131 P CA 0.810 63.917 63.100 0.012 0.000 0.808 131 P CB 0.111 31.818 31.700 0.011 0.000 0.779 132 S N -1.039 114.668 115.700 0.012 0.000 2.555 132 S HA 0.012 4.482 4.470 -0.001 0.000 0.230 132 S C 1.512 176.119 174.600 0.011 0.000 0.978 132 S CA 0.418 58.625 58.200 0.011 0.000 0.934 132 S CB -0.927 62.281 63.200 0.013 0.000 0.766 132 S HN 0.166 nan 8.310 nan 0.000 0.533 133 L N -0.238 120.993 121.223 0.014 0.000 3.360 133 L HA 0.372 4.712 4.340 -0.001 0.000 0.303 133 L C 1.666 178.545 176.870 0.016 0.000 1.218 133 L CA -0.096 54.754 54.840 0.017 0.000 1.059 133 L CB -0.301 41.772 42.059 0.022 0.000 1.468 133 L HN 0.169 nan 8.230 nan 0.000 0.614 134 N N 2.179 120.887 118.700 0.013 0.000 2.006 134 N HA -0.222 4.517 4.740 -0.001 0.000 0.196 134 N C 1.766 177.286 175.510 0.016 0.000 1.057 134 N CA 2.400 55.457 53.050 0.011 0.000 0.853 134 N CB -0.004 38.489 38.487 0.010 0.000 1.051 134 N HN 0.412 nan 8.380 nan 0.000 0.423 135 N N 0.604 119.315 118.700 0.018 0.000 2.258 135 N HA -0.186 4.553 4.740 -0.001 0.000 0.187 135 N C 1.655 177.197 175.510 0.054 0.000 1.012 135 N CA 0.955 54.022 53.050 0.028 0.000 0.870 135 N CB -0.755 37.737 38.487 0.008 0.000 0.977 135 N HN 0.326 nan 8.380 nan 0.000 0.434 136 L N 0.741 121.988 121.223 0.039 0.000 2.072 136 L HA 0.161 4.501 4.340 -0.001 0.000 0.205 136 L C 2.309 179.227 176.870 0.080 0.000 1.079 136 L CA 1.044 55.921 54.840 0.061 0.000 0.752 136 L CB -0.533 41.547 42.059 0.035 0.000 0.906 136 L HN 0.120 nan 8.230 nan 0.000 0.436 137 I N -1.023 119.569 120.570 0.038 0.000 2.252 137 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 137 I C 2.685 178.797 176.117 -0.007 0.000 1.102 137 I CA 1.085 62.389 61.300 0.006 0.000 1.385 137 I CB -0.385 37.604 38.000 -0.018 0.000 1.064 137 I HN 0.288 nan 8.210 nan 0.000 0.414 138 R N 1.048 121.553 120.500 0.009 0.000 2.082 138 R HA -0.247 4.092 4.340 -0.001 0.000 0.234 138 R C 2.509 178.797 176.300 -0.019 0.000 1.136 138 R CA 2.041 58.136 56.100 -0.007 0.000 0.935 138 R CB -0.579 29.732 30.300 0.018 0.000 0.842 138 R HN 0.227 nan 8.270 nan 0.000 0.430 139 F N 0.875 120.768 119.950 -0.094 0.000 2.091 139 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 139 F C 2.055 177.751 175.800 -0.172 0.000 1.103 139 F CA 2.113 60.027 58.000 -0.143 0.000 1.228 139 F CB -0.691 38.212 39.000 -0.162 0.000 0.984 139 F HN 0.197 nan 8.300 nan 0.000 0.477 140 G N 0.503 109.225 108.800 -0.131 0.000 2.418 140 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 140 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 140 G C 1.745 176.525 174.900 -0.201 0.000 1.158 140 G CA 1.240 46.239 45.100 -0.168 0.000 0.771 140 G HN 0.480 nan 8.290 nan 0.000 0.545 141 I N 0.553 121.027 120.570 -0.159 0.000 2.163 141 I HA -0.132 4.037 4.170 -0.001 0.000 0.240 141 I C 2.779 178.788 176.117 -0.179 0.000 1.081 141 I CA 1.293 62.506 61.300 -0.145 0.000 1.353 141 I CB -0.312 37.611 38.000 -0.129 0.000 1.054 141 I HN 0.256 nan 8.210 nan 0.000 0.407 142 E N 0.345 120.415 120.200 -0.216 0.000 2.160 142 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 142 E C 2.012 178.445 176.600 -0.278 0.000 0.991 142 E CA 0.860 57.130 56.400 -0.217 0.000 0.810 142 E CB -0.085 29.491 29.700 -0.206 0.000 0.742 142 E HN 0.475 nan 8.360 nan 0.000 0.466 143 Q N 0.376 119.913 119.800 -0.439 0.000 2.389 143 Q HA 0.085 4.425 4.340 -0.001 0.000 0.204 143 Q C 0.652 176.551 176.000 -0.167 0.000 0.944 143 Q CA 0.292 55.853 55.803 -0.403 0.000 0.908 143 Q CB 0.339 28.616 28.738 -0.767 0.000 1.002 143 Q HN 0.061 nan 8.270 nan 0.000 0.493 144 S N 1.599 117.213 115.700 -0.144 0.000 2.585 144 S HA 0.063 4.532 4.470 -0.001 0.000 0.273 144 S C 0.734 175.294 174.600 -0.067 0.000 1.339 144 S CA -0.448 57.708 58.200 -0.074 0.000 1.028 144 S CB 0.871 64.030 63.200 -0.069 0.000 0.906 144 S HN 0.167 nan 8.310 nan 0.000 0.528 145 D N 0.291 120.662 120.400 -0.049 0.000 2.162 145 D HA 0.043 4.683 4.640 -0.001 0.000 0.203 145 D C 0.271 176.541 176.300 -0.050 0.000 0.967 145 D CA 1.120 55.092 54.000 -0.045 0.000 0.840 145 D CB 0.188 40.965 40.800 -0.038 0.000 0.972 145 D HN 0.223 nan 8.370 nan 0.000 0.482 146 V N 0.828 120.709 119.914 -0.056 0.000 2.841 146 V HA 0.413 4.532 4.120 -0.001 0.000 0.310 146 V C -0.277 175.774 176.094 -0.071 0.000 1.090 146 V CA -0.829 61.434 62.300 -0.063 0.000 0.930 146 V CB 3.008 34.794 31.823 -0.062 0.000 1.014 146 V HN -0.261 nan 8.190 nan 0.000 0.425 147 V N 2.608 122.475 119.914 -0.078 0.000 2.709 147 V HA 0.838 4.958 4.120 -0.001 0.000 0.308 147 V C -0.080 175.955 176.094 -0.100 0.000 1.062 147 V CA -0.278 61.972 62.300 -0.084 0.000 0.901 147 V CB 2.344 34.110 31.823 -0.095 0.000 1.003 147 V HN 1.098 nan 8.190 nan 0.000 0.425 148 T N 1.324 115.818 114.554 -0.099 0.000 2.883 148 T HA 0.952 5.302 4.350 -0.001 0.000 0.296 148 T C -0.576 174.019 174.700 -0.175 0.000 1.117 148 T CA -0.203 61.813 62.100 -0.139 0.000 1.006 148 T CB 2.287 71.088 68.868 -0.112 0.000 1.191 148 T HN 1.313 nan 8.240 nan 0.000 0.508 149 A N 0.743 123.415 122.820 -0.247 0.000 2.485 149 A HA 0.766 5.086 4.320 -0.001 0.000 0.292 149 A C 1.073 178.428 177.584 -0.381 0.000 1.147 149 A CA -0.273 51.590 52.037 -0.289 0.000 0.750 149 A CB 1.292 20.139 19.000 -0.256 0.000 1.331 149 A HN 1.697 nan 8.150 nan 0.000 0.419 150 V N -1.502 118.164 119.914 -0.412 0.000 3.406 150 V HA 0.358 4.478 4.120 -0.001 0.000 0.263 150 V C 0.583 176.304 176.094 -0.622 0.000 1.172 150 V CA 1.189 63.170 62.300 -0.531 0.000 1.140 150 V CB -1.108 30.402 31.823 -0.522 0.000 0.784 150 V HN 1.525 nan 8.190 nan 0.000 0.467 151 S N -2.150 113.291 115.700 -0.431 0.000 2.547 151 S HA 0.482 4.952 4.470 -0.001 0.000 0.270 151 S C 0.041 174.510 174.600 -0.218 0.000 1.150 151 S CA -0.299 57.748 58.200 -0.256 0.000 0.850 151 S CB 1.237 64.440 63.200 0.004 0.000 1.118 151 S HN 0.265 nan 8.310 nan 0.000 0.461 152 H N 1.122 120.173 119.070 -0.033 0.000 2.421 152 H HA 0.037 4.592 4.556 -0.001 0.000 0.298 152 H C 2.324 177.662 175.328 0.017 0.000 1.087 152 H CA 1.958 57.998 56.048 -0.013 0.000 1.330 152 H CB 0.016 29.799 29.762 0.034 0.000 1.388 152 H HN 0.602 nan 8.280 nan 0.000 0.526 153 S N -0.029 115.766 115.700 0.159 0.000 2.382 153 S HA -0.138 4.331 4.470 -0.001 0.000 0.228 153 S C 2.067 176.703 174.600 0.060 0.000 1.027 153 S CA 0.937 59.205 58.200 0.113 0.000 0.991 153 S CB -0.274 62.998 63.200 0.121 0.000 0.823 153 S HN 0.279 nan 8.310 nan 0.000 0.469 154 L N 1.833 123.066 121.223 0.016 0.000 2.027 154 L HA 0.151 4.491 4.340 -0.001 0.000 0.206 154 L C 2.019 178.861 176.870 -0.046 0.000 1.074 154 L CA 1.656 56.480 54.840 -0.027 0.000 0.745 154 L CB -0.691 41.321 42.059 -0.078 0.000 0.898 154 L HN 0.393 nan 8.230 nan 0.000 0.433 155 I N -0.366 120.171 120.570 -0.054 0.000 2.530 155 I HA -0.290 3.880 4.170 -0.001 0.000 0.257 155 I C 2.093 178.248 176.117 0.064 0.000 1.179 155 I CA 0.914 62.193 61.300 -0.035 0.000 1.440 155 I CB -0.508 37.486 38.000 -0.009 0.000 1.087 155 I HN 0.444 nan 8.210 nan 0.000 0.440 156 N N 0.424 119.169 118.700 0.074 0.000 2.220 156 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 156 N C 1.724 177.277 175.510 0.072 0.000 1.023 156 N CA 0.868 53.978 53.050 0.101 0.000 0.856 156 N CB 0.117 38.656 38.487 0.086 0.000 0.997 156 N HN 0.297 nan 8.380 nan 0.000 0.429 157 E N 0.395 120.617 120.200 0.036 0.000 2.118 157 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 157 E C 1.659 178.255 176.600 -0.008 0.000 0.992 157 E CA 1.002 57.414 56.400 0.020 0.000 0.804 157 E CB -0.240 29.469 29.700 0.014 0.000 0.741 157 E HN 0.349 nan 8.360 nan 0.000 0.458 158 T N 0.524 115.044 114.554 -0.057 0.000 2.708 158 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 158 T C 1.617 176.232 174.700 -0.142 0.000 1.037 158 T CA 0.999 63.015 62.100 -0.140 0.000 1.146 158 T CB -0.246 68.466 68.868 -0.259 0.000 0.865 158 T HN 0.251 nan 8.240 nan 0.000 0.435 159 H N 0.550 119.609 119.070 -0.017 0.000 2.524 159 H HA 0.098 4.654 4.556 -0.001 0.000 0.282 159 H C 2.273 177.597 175.328 -0.006 0.000 1.016 159 H CA 0.864 56.904 56.048 -0.013 0.000 1.270 159 H CB 0.121 29.876 29.762 -0.012 0.000 1.394 159 H HN 0.544 nan 8.280 nan 0.000 0.568 160 E N 0.483 120.742 120.200 0.098 0.000 2.075 160 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 160 E C 1.915 178.537 176.600 0.037 0.000 0.969 160 E CA 0.179 56.616 56.400 0.062 0.000 0.815 160 E CB 0.331 30.061 29.700 0.050 0.000 0.776 160 E HN 0.305 nan 8.360 nan 0.000 0.457 161 L N 0.052 121.287 121.223 0.019 0.000 2.145 161 L HA 0.000 4.340 4.340 -0.001 0.000 0.201 161 L C 2.409 179.281 176.870 0.003 0.000 1.075 161 L CA 0.339 55.185 54.840 0.010 0.000 0.773 161 L CB -0.139 41.922 42.059 0.004 0.000 0.936 161 L HN 0.025 nan 8.230 nan 0.000 0.451 162 V N -0.964 118.941 119.914 -0.015 0.000 2.535 162 V HA -0.062 4.058 4.120 -0.001 0.000 0.246 162 V C 0.808 176.899 176.094 -0.005 0.000 1.045 162 V CA 0.548 62.835 62.300 -0.022 0.000 1.058 162 V CB -0.497 31.292 31.823 -0.056 0.000 0.689 162 V HN 0.464 nan 8.190 nan 0.000 0.461 163 K N -0.222 120.185 120.400 0.011 0.000 3.244 163 K HA -0.142 4.178 4.320 -0.001 0.000 0.270 163 K C -2.368 174.266 176.600 0.057 0.000 1.016 163 K CA 0.323 56.649 56.287 0.066 0.000 0.754 163 K CB -1.484 31.048 32.500 0.052 0.000 1.326 163 K HN 0.470 nan 8.250 nan 0.000 0.465 164 P HA 0.044 nan 4.420 nan 0.000 0.277 164 P C -0.791 176.550 177.300 0.068 0.000 1.240 164 P CA -0.198 62.905 63.100 0.005 0.000 0.798 164 P CB 0.608 32.262 31.700 -0.076 0.000 0.979 165 N N 1.590 120.309 118.700 0.030 0.000 3.322 165 N HA 0.189 4.929 4.740 -0.001 0.000 0.290 165 N C -0.062 175.458 175.510 0.017 0.000 1.297 165 N CA -0.167 52.904 53.050 0.034 0.000 1.167 165 N CB 0.098 38.592 38.487 0.012 0.000 1.434 165 N HN 0.319 nan 8.380 nan 0.000 0.526 166 K N 0.438 120.865 120.400 0.046 0.000 2.556 166 K HA 0.284 4.604 4.320 -0.001 0.000 0.274 166 K C -2.017 174.618 176.600 0.058 0.000 0.966 166 K CA -0.692 55.602 56.287 0.011 0.000 0.865 166 K CB 1.483 33.957 32.500 -0.044 0.000 1.444 166 K HN -0.111 nan 8.250 nan 0.000 0.433 167 D N 2.170 122.582 120.400 0.021 0.000 2.210 167 D HA 0.365 5.004 4.640 -0.001 0.000 0.249 167 D C -0.359 175.940 176.300 -0.001 0.000 1.078 167 D CA 0.034 54.054 54.000 0.034 0.000 0.875 167 D CB 0.907 41.707 40.800 -0.000 0.000 1.175 167 D HN 0.395 nan 8.370 nan 0.000 0.440 168 I N 2.077 122.657 120.570 0.017 0.000 2.406 168 I HA 0.165 4.335 4.170 -0.001 0.000 0.290 168 I C 0.539 176.609 176.117 -0.080 0.000 0.999 168 I CA -0.735 60.531 61.300 -0.058 0.000 1.124 168 I CB 1.519 39.461 38.000 -0.097 0.000 1.289 168 I HN 0.026 nan 8.210 nan 0.000 0.441 169 Q N 3.295 123.020 119.800 -0.124 0.000 2.249 169 Q HA 0.477 4.817 4.340 -0.001 0.000 0.226 169 Q C -0.607 175.235 176.000 -0.262 0.000 0.983 169 Q CA -0.548 55.156 55.803 -0.166 0.000 0.930 169 Q CB 1.511 30.145 28.738 -0.173 0.000 1.193 169 Q HN 0.515 nan 8.270 nan 0.000 0.508 170 T N 0.761 115.106 114.554 -0.348 0.000 2.807 170 T HA 0.516 4.866 4.350 -0.001 0.000 0.279 170 T C -1.064 173.307 174.700 -0.548 0.000 0.993 170 T CA -0.543 61.225 62.100 -0.553 0.000 0.970 170 T CB 1.032 69.362 68.868 -0.897 0.000 0.950 170 T HN 0.261 nan 8.240 nan 0.000 0.441 171 V N 4.070 123.646 119.914 -0.563 0.000 2.532 171 V HA 0.336 4.456 4.120 -0.001 0.000 0.294 171 V C -1.006 174.878 176.094 -0.351 0.000 1.036 171 V CA -1.204 60.812 62.300 -0.474 0.000 0.876 171 V CB 0.726 32.163 31.823 -0.644 0.000 1.012 171 V HN 0.850 nan 8.190 nan 0.000 0.432 172 Y N 2.220 122.483 120.300 -0.062 0.000 2.330 172 Y HA 0.234 4.783 4.550 -0.001 0.000 0.341 172 Y C 1.173 177.179 175.900 0.177 0.000 1.278 172 Y CA 0.206 58.295 58.100 -0.018 0.000 1.453 172 Y CB 0.665 39.364 38.460 0.397 0.000 1.342 172 Y HN 0.607 nan 8.280 nan 0.000 0.590 173 N N 0.615 119.539 118.700 0.374 0.000 2.445 173 N HA 0.391 5.130 4.740 -0.001 0.000 0.264 173 N C -1.157 174.663 175.510 0.517 0.000 1.227 173 N CA -0.485 52.846 53.050 0.470 0.000 0.963 173 N CB 0.632 39.388 38.487 0.448 0.000 1.188 173 N HN 0.473 nan 8.380 nan 0.000 0.491 174 F N -1.470 118.631 119.950 0.252 0.000 2.691 174 F HA 0.773 5.300 4.527 -0.001 0.000 0.334 174 F C -1.149 174.696 175.800 0.073 0.000 1.107 174 F CA -1.161 56.944 58.000 0.175 0.000 0.991 174 F CB 1.007 40.126 39.000 0.198 0.000 1.400 174 F HN 0.061 nan 8.300 nan 0.000 0.503 175 I N 0.873 121.556 120.570 0.189 0.000 2.769 175 I HA 0.214 4.384 4.170 -0.001 0.000 0.298 175 I C -1.393 174.859 176.117 0.225 0.000 1.128 175 I CA -0.629 60.669 61.300 -0.003 0.000 1.031 175 I CB 1.763 39.633 38.000 -0.216 0.000 1.235 175 I HN 0.665 nan 8.210 nan 0.000 0.423 176 D N 4.211 124.753 120.400 0.237 0.000 2.374 176 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 176 D C 1.130 177.657 176.300 0.379 0.000 1.229 176 D CA 0.159 54.356 54.000 0.328 0.000 0.895 176 D CB 0.733 41.719 40.800 0.310 0.000 1.046 176 D HN 0.414 nan 8.370 nan 0.000 0.498 177 E N 2.310 122.711 120.200 0.335 0.000 2.267 177 E HA -0.224 4.125 4.350 -0.001 0.000 0.197 177 E C 1.317 178.174 176.600 0.429 0.000 0.998 177 E CA 0.492 57.113 56.400 0.369 0.000 0.830 177 E CB 0.182 30.067 29.700 0.308 0.000 0.751 177 E HN 0.202 nan 8.360 nan 0.000 0.491 178 R N 0.476 121.185 120.500 0.348 0.000 2.357 178 R HA -0.036 4.303 4.340 -0.001 0.000 0.202 178 R C 1.276 177.850 176.300 0.457 0.000 1.047 178 R CA 0.461 56.751 56.100 0.316 0.000 1.034 178 R CB 0.159 30.592 30.300 0.221 0.000 0.875 178 R HN 0.041 nan 8.270 nan 0.000 0.473 179 V N -1.847 118.329 119.914 0.437 0.000 3.431 179 V HA 0.203 4.323 4.120 -0.001 0.000 0.255 179 V C -0.654 175.242 176.094 -0.330 0.000 1.403 179 V CA -0.084 62.297 62.300 0.135 0.000 1.101 179 V CB 0.246 32.109 31.823 0.066 0.000 0.891 179 V HN -0.051 nan 8.190 nan 0.000 0.446 180 Y N 1.958 122.270 120.300 0.020 0.000 2.464 180 Y HA 0.701 5.250 4.550 -0.000 0.000 0.326 180 Y C -0.448 175.499 175.900 0.078 0.000 0.969 180 Y CA -1.662 56.366 58.100 -0.120 0.000 1.270 180 Y CB 0.829 39.280 38.460 -0.014 0.000 1.103 180 Y HN 0.177 nan 8.280 nan 0.000 0.491 181 F N -1.138 118.889 119.950 0.129 0.000 2.640 181 F HA 0.546 5.072 4.527 -0.001 0.000 0.324 181 F C 0.656 176.503 175.800 0.078 0.000 1.077 181 F CA -1.929 56.133 58.000 0.104 0.000 0.965 181 F CB 1.256 40.300 39.000 0.074 0.000 1.351 181 F HN 0.017 nan 8.300 nan 0.000 0.487 182 K N 1.506 122.071 120.400 0.274 0.000 2.668 182 K HA 0.012 4.332 4.320 -0.001 0.000 0.204 182 K C 0.535 177.227 176.600 0.154 0.000 1.016 182 K CA -0.158 56.225 56.287 0.160 0.000 1.131 182 K CB -0.173 32.404 32.500 0.130 0.000 0.891 182 K HN 0.677 nan 8.250 nan 0.000 0.499 183 R N 1.875 122.507 120.500 0.220 0.000 2.817 183 R HA -0.067 4.273 4.340 -0.001 0.000 0.264 183 R C -0.624 175.725 176.300 0.082 0.000 1.009 183 R CA 0.547 56.761 56.100 0.190 0.000 1.133 183 R CB 0.088 30.538 30.300 0.248 0.000 1.013 183 R HN 0.029 nan 8.270 nan 0.000 0.453 184 D N 3.323 123.767 120.400 0.072 0.000 2.593 184 D HA 0.142 4.781 4.640 -0.001 0.000 0.251 184 D C 0.020 176.344 176.300 0.041 0.000 1.140 184 D CA -0.790 53.238 54.000 0.047 0.000 0.855 184 D CB 1.352 42.181 40.800 0.048 0.000 1.267 184 D HN 0.371 nan 8.370 nan 0.000 0.532 185 M N 2.527 122.144 119.600 0.030 0.000 3.690 185 M HA 0.095 4.575 4.480 -0.001 0.000 0.209 185 M C 1.407 177.733 176.300 0.045 0.000 1.403 185 M CA -0.240 55.082 55.300 0.036 0.000 1.621 185 M CB -0.693 31.927 32.600 0.034 0.000 1.056 185 M HN 0.487 nan 8.290 nan 0.000 0.593 186 T N 0.563 115.141 114.554 0.041 0.000 2.833 186 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 186 T C 1.591 176.316 174.700 0.043 0.000 1.054 186 T CA 1.801 63.925 62.100 0.039 0.000 1.135 186 T CB 0.229 69.117 68.868 0.033 0.000 0.869 186 T HN 0.620 nan 8.240 nan 0.000 0.466 187 Q N -0.247 119.577 119.800 0.040 0.000 2.230 187 Q HA 0.046 4.385 4.340 -0.001 0.000 0.202 187 Q C 2.141 178.168 176.000 0.045 0.000 0.963 187 Q CA 0.863 56.688 55.803 0.036 0.000 0.866 187 Q CB -0.133 28.622 28.738 0.028 0.000 0.931 187 Q HN 0.377 nan 8.270 nan 0.000 0.452 188 L N 0.952 122.215 121.223 0.068 0.000 2.179 188 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 188 L C 1.589 178.573 176.870 0.189 0.000 1.096 188 L CA 1.646 56.554 54.840 0.115 0.000 0.779 188 L CB -0.050 42.096 42.059 0.144 0.000 0.922 188 L HN -0.062 nan 8.230 nan 0.000 0.443 189 K N -0.598 119.888 120.400 0.144 0.000 2.103 189 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 189 K C 2.138 178.818 176.600 0.133 0.000 1.048 189 K CA 1.167 57.540 56.287 0.143 0.000 0.930 189 K CB -0.223 32.323 32.500 0.077 0.000 0.716 189 K HN 0.117 nan 8.250 nan 0.000 0.444 190 K N 1.464 121.914 120.400 0.084 0.000 2.026 190 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 190 K C 1.994 178.615 176.600 0.035 0.000 1.048 190 K CA 1.448 57.766 56.287 0.052 0.000 0.929 190 K CB -0.039 32.480 32.500 0.032 0.000 0.713 190 K HN 0.177 nan 8.250 nan 0.000 0.439 191 E N -0.985 119.222 120.200 0.011 0.000 2.333 191 E HA -0.171 4.179 4.350 -0.001 0.000 0.198 191 E C 0.940 177.434 176.600 -0.177 0.000 1.007 191 E CA 0.978 57.326 56.400 -0.087 0.000 0.845 191 E CB 0.068 29.689 29.700 -0.131 0.000 0.766 191 E HN 0.279 nan 8.360 nan 0.000 0.507 192 Y N -1.308 118.998 120.300 0.010 0.000 2.458 192 Y HA 0.259 4.809 4.550 -0.000 0.000 0.256 192 Y C 1.352 177.263 175.900 0.018 0.000 1.159 192 Y CA 0.491 58.599 58.100 0.013 0.000 1.261 192 Y CB 1.360 39.827 38.460 0.011 0.000 1.119 192 Y HN 0.116 nan 8.280 nan 0.000 0.524 193 G N 1.355 110.230 108.800 0.125 0.000 2.137 193 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.237 193 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.237 193 G C -0.016 174.936 174.900 0.088 0.000 1.002 193 G CA 0.318 45.471 45.100 0.089 0.000 0.702 193 G HN 0.373 nan 8.290 nan 0.000 0.515 194 I N 0.330 120.958 120.570 0.097 0.000 2.562 194 I HA 0.645 4.815 4.170 -0.001 0.000 0.301 194 I C 1.118 177.268 176.117 0.055 0.000 1.003 194 I CA -0.277 61.068 61.300 0.075 0.000 1.127 194 I CB 1.485 39.532 38.000 0.078 0.000 1.304 194 I HN 0.245 nan 8.210 nan 0.000 0.446 200 I N 3.292 123.891 120.570 0.047 0.000 2.389 200 I HA 0.316 4.486 4.170 -0.001 0.000 0.288 200 I C -0.790 175.352 176.117 0.042 0.000 0.999 200 I CA -1.122 60.199 61.300 0.036 0.000 1.129 200 I CB 1.239 39.237 38.000 -0.002 0.000 1.288 200 I HN 0.257 nan 8.210 nan 0.000 0.444 201 L N 7.612 128.851 121.223 0.027 0.000 2.298 201 L HA 0.482 4.822 4.340 -0.001 0.000 0.284 201 L C -0.372 176.449 176.870 -0.082 0.000 1.013 201 L CA -0.174 54.669 54.840 0.006 0.000 0.824 201 L CB 1.424 43.518 42.059 0.059 0.000 1.221 201 L HN 0.435 nan 8.230 nan 0.000 0.418 202 I N 3.355 123.897 120.570 -0.047 0.000 2.441 202 I HA 0.376 4.545 4.170 -0.001 0.000 0.295 202 I C -1.214 174.899 176.117 -0.006 0.000 0.994 202 I CA -0.499 60.764 61.300 -0.061 0.000 1.144 202 I CB 1.644 39.607 38.000 -0.062 0.000 1.314 202 I HN 0.740 nan 8.210 nan 0.000 0.445 203 H N 6.980 125.977 119.070 -0.122 0.000 2.782 203 H HA 0.605 5.160 4.556 -0.001 0.000 0.347 203 H C -1.691 173.595 175.328 -0.071 0.000 1.038 203 H CA -0.504 55.477 56.048 -0.111 0.000 1.255 203 H CB 1.386 31.052 29.762 -0.161 0.000 1.623 203 H HN 0.437 nan 8.280 nan 0.000 0.525 204 I N 5.078 125.224 120.570 -0.707 0.000 2.436 204 I HA 0.506 4.676 4.170 -0.001 0.000 0.289 204 I C -0.430 175.341 176.117 -0.576 0.000 1.010 204 I CA -0.464 60.540 61.300 -0.494 0.000 1.098 204 I CB 1.542 39.414 38.000 -0.214 0.000 1.266 204 I HN 0.775 nan 8.210 nan 0.000 0.434 205 S N 3.115 118.621 115.700 -0.323 0.000 2.661 205 S HA 0.333 4.802 4.470 -0.001 0.000 0.268 205 S C -0.639 174.047 174.600 0.144 0.000 1.162 205 S CA -0.888 57.246 58.200 -0.110 0.000 0.817 205 S CB 1.398 64.538 63.200 -0.099 0.000 1.141 205 S HN 0.644 nan 8.310 nan 0.000 0.477 206 N N -0.253 118.539 118.700 0.153 0.000 2.320 206 N HA 0.263 5.002 4.740 -0.001 0.000 0.237 206 N C -0.413 175.312 175.510 0.357 0.000 1.129 206 N CA -0.597 52.584 53.050 0.218 0.000 0.854 206 N CB -0.975 37.575 38.487 0.105 0.000 1.083 206 N HN 0.556 nan 8.380 nan 0.000 0.504 207 F N 0.056 120.071 119.950 0.108 0.000 2.925 207 F HA -0.315 4.212 4.527 -0.000 0.000 0.239 207 F C 0.537 176.397 175.800 0.101 0.000 1.009 207 F CA 0.532 58.614 58.000 0.136 0.000 0.847 207 F CB -1.513 37.611 39.000 0.207 0.000 0.719 207 F HN 0.250 nan 8.300 nan 0.000 0.826 208 R N -0.052 120.542 120.500 0.156 0.000 2.674 208 R HA 0.360 4.700 4.340 -0.001 0.000 0.266 208 R C 1.448 177.784 176.300 0.061 0.000 1.016 208 R CA -0.958 55.206 56.100 0.106 0.000 1.062 208 R CB 0.944 31.292 30.300 0.080 0.000 1.142 208 R HN 0.162 nan 8.270 nan 0.000 0.517 209 K N 0.324 120.755 120.400 0.052 0.000 2.147 209 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 209 K C 1.727 178.337 176.600 0.017 0.000 1.049 209 K CA 1.129 57.434 56.287 0.031 0.000 0.936 209 K CB -0.043 32.476 32.500 0.032 0.000 0.722 209 K HN 0.270 nan 8.250 nan 0.000 0.446 210 V N 1.752 121.681 119.914 0.026 0.000 2.626 210 V HA -0.179 3.940 4.120 -0.001 0.000 0.252 210 V C 1.856 177.959 176.094 0.015 0.000 1.067 210 V CA 1.417 63.732 62.300 0.024 0.000 1.081 210 V CB -0.446 31.399 31.823 0.036 0.000 0.686 210 V HN 0.196 nan 8.190 nan 0.000 0.468 211 K N -0.123 120.283 120.400 0.010 0.000 2.365 211 K HA 0.032 4.352 4.320 -0.001 0.000 0.199 211 K C 0.654 177.224 176.600 -0.051 0.000 1.045 211 K CA 0.065 56.352 56.287 0.000 0.000 0.962 211 K CB -0.195 32.311 32.500 0.010 0.000 0.759 211 K HN 0.337 nan 8.250 nan 0.000 0.469 212 R N 0.221 120.686 120.500 -0.058 0.000 3.264 212 R HA -0.123 4.217 4.340 -0.001 0.000 0.251 212 R C 0.909 177.110 176.300 -0.164 0.000 0.971 212 R CA 0.413 56.464 56.100 -0.083 0.000 0.658 212 R CB -2.988 27.276 30.300 -0.062 0.000 1.095 212 R HN 0.037 nan 8.270 nan 0.000 0.443 213 V N 0.137 119.917 119.914 -0.223 0.000 2.594 213 V HA -0.325 3.795 4.120 -0.001 0.000 0.253 213 V C 2.311 178.245 176.094 -0.267 0.000 1.069 213 V CA 2.305 64.377 62.300 -0.379 0.000 1.082 213 V CB -0.227 31.267 31.823 -0.549 0.000 0.680 213 V HN 0.415 nan 8.190 nan 0.000 0.469 214 Q N 0.477 120.187 119.800 -0.151 0.000 2.096 214 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 214 Q C 1.896 177.840 176.000 -0.093 0.000 0.982 214 Q CA 1.961 57.710 55.803 -0.090 0.000 0.850 214 Q CB -0.543 28.167 28.738 -0.047 0.000 0.901 214 Q HN 0.563 nan 8.270 nan 0.000 0.422 215 D N -0.055 120.282 120.400 -0.104 0.000 2.178 215 D HA -0.093 4.547 4.640 -0.001 0.000 0.201 215 D C 1.864 178.097 176.300 -0.111 0.000 0.980 215 D CA 0.896 54.843 54.000 -0.087 0.000 0.842 215 D CB -0.063 40.690 40.800 -0.077 0.000 0.948 215 D HN 0.110 nan 8.370 nan 0.000 0.472 216 V N 0.585 120.377 119.914 -0.202 0.000 2.515 216 V HA -0.166 3.954 4.120 -0.001 0.000 0.250 216 V C 2.560 178.574 176.094 -0.132 0.000 1.058 216 V CA 0.861 63.016 62.300 -0.242 0.000 1.064 216 V CB -0.275 31.231 31.823 -0.528 0.000 0.675 216 V HN 0.063 nan 8.190 nan 0.000 0.461 217 V N -0.709 119.135 119.914 -0.116 0.000 2.302 217 V HA -0.181 3.938 4.120 -0.001 0.000 0.243 217 V C 2.603 178.733 176.094 0.060 0.000 1.036 217 V CA 1.490 63.781 62.300 -0.015 0.000 1.020 217 V CB -0.593 31.213 31.823 -0.029 0.000 0.657 217 V HN 0.460 nan 8.190 nan 0.000 0.453 218 Q N 0.347 120.155 119.800 0.013 0.000 2.062 218 Q HA -0.254 4.086 4.340 -0.001 0.000 0.209 218 Q C 2.428 178.440 176.000 0.020 0.000 0.996 218 Q CA 2.297 58.108 55.803 0.015 0.000 0.859 218 Q CB -0.944 27.790 28.738 -0.007 0.000 0.920 218 Q HN 0.639 nan 8.270 nan 0.000 0.415 219 A N 0.071 122.901 122.820 0.017 0.000 1.940 219 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 219 A C 1.975 179.593 177.584 0.057 0.000 1.176 219 A CA 1.339 53.387 52.037 0.019 0.000 0.631 219 A CB -0.859 18.146 19.000 0.008 0.000 0.814 219 A HN 0.387 nan 8.150 nan 0.000 0.446 220 F N 0.539 120.453 119.950 -0.060 0.000 2.206 220 F HA 0.047 4.573 4.527 -0.001 0.000 0.298 220 F C 2.488 178.269 175.800 -0.032 0.000 1.090 220 F CA 0.990 58.961 58.000 -0.049 0.000 1.323 220 F CB -0.105 38.856 39.000 -0.063 0.000 1.028 220 F HN 0.263 nan 8.300 nan 0.000 0.492 221 A N 0.622 123.445 122.820 0.005 0.000 1.908 221 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 221 A C 2.169 179.673 177.584 -0.133 0.000 1.181 221 A CA 2.053 54.053 52.037 -0.063 0.000 0.627 221 A CB -0.552 18.458 19.000 0.017 0.000 0.818 221 A HN 0.477 nan 8.150 nan 0.000 0.445 222 K N -0.686 119.654 120.400 -0.100 0.000 2.005 222 K HA 0.105 4.425 4.320 -0.001 0.000 0.206 222 K C 1.888 178.404 176.600 -0.140 0.000 1.044 222 K CA 0.973 57.202 56.287 -0.096 0.000 0.942 222 K CB -0.377 32.088 32.500 -0.058 0.000 0.727 222 K HN 0.357 nan 8.250 nan 0.000 0.439 223 I N 1.954 122.436 120.570 -0.148 0.000 2.502 223 I HA -0.212 3.958 4.170 -0.001 0.000 0.258 223 I C 1.913 177.877 176.117 -0.255 0.000 1.172 223 I CA 1.255 62.461 61.300 -0.156 0.000 1.430 223 I CB -0.200 37.752 38.000 -0.081 0.000 1.086 223 I HN -0.015 nan 8.210 nan 0.000 0.440 224 V N 0.946 120.610 119.914 -0.418 0.000 2.649 224 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 224 V C 2.622 178.577 176.094 -0.232 0.000 1.054 224 V CA 1.995 64.025 62.300 -0.450 0.000 1.073 224 V CB -0.372 31.035 31.823 -0.693 0.000 0.699 224 V HN 0.682 nan 8.190 nan 0.000 0.463 225 T N -2.376 112.073 114.554 -0.176 0.000 2.833 225 T HA -0.187 4.162 4.350 -0.001 0.000 0.269 225 T C 1.444 176.091 174.700 -0.088 0.000 1.054 225 T CA 1.869 63.903 62.100 -0.110 0.000 1.135 225 T CB -0.313 68.504 68.868 -0.085 0.000 0.869 225 T HN 0.646 nan 8.240 nan 0.000 0.466 226 E N -0.066 120.079 120.200 -0.092 0.000 2.498 226 E HA 0.345 4.694 4.350 -0.001 0.000 0.203 226 E C -0.535 176.027 176.600 -0.063 0.000 1.013 226 E CA -0.123 56.236 56.400 -0.067 0.000 0.927 226 E CB 1.185 30.851 29.700 -0.058 0.000 1.012 226 E HN 0.319 nan 8.360 nan 0.000 0.482 227 V N 2.380 122.245 119.914 -0.083 0.000 2.891 227 V HA 0.042 4.161 4.120 -0.001 0.000 0.304 227 V C -1.101 174.947 176.094 -0.076 0.000 1.171 227 V CA -1.179 61.082 62.300 -0.065 0.000 0.943 227 V CB 2.343 34.136 31.823 -0.050 0.000 1.037 227 V HN 0.137 nan 8.190 nan 0.000 0.427 228 D N 3.764 124.139 120.400 -0.042 0.000 2.339 228 D HA 0.644 5.284 4.640 -0.001 0.000 0.241 228 D C -0.337 175.968 176.300 0.008 0.000 1.183 228 D CA -0.009 53.975 54.000 -0.027 0.000 0.859 228 D CB 1.895 42.690 40.800 -0.009 0.000 1.067 228 D HN 0.826 nan 8.370 nan 0.000 0.484 229 A N 1.404 124.246 122.820 0.037 0.000 2.604 229 A HA 0.700 5.020 4.320 -0.001 0.000 0.295 229 A C -0.640 177.148 177.584 0.341 0.000 1.067 229 A CA -0.690 51.434 52.037 0.145 0.000 0.683 229 A CB 1.391 20.489 19.000 0.164 0.000 1.281 229 A HN 0.819 nan 8.150 nan 0.000 0.407 230 K N 0.130 120.704 120.400 0.290 0.000 2.156 230 K HA 0.829 5.149 4.320 -0.001 0.000 0.250 230 K C -0.997 175.574 176.600 -0.049 0.000 0.955 230 K CA -0.475 55.965 56.287 0.256 0.000 0.855 230 K CB 1.420 33.976 32.500 0.094 0.000 1.101 230 K HN 1.719 nan 8.250 nan 0.000 0.434 231 L N 1.857 122.751 121.223 -0.547 0.000 2.287 231 L HA 0.520 4.860 4.340 -0.001 0.000 0.287 231 L C -0.833 175.765 176.870 -0.453 0.000 1.022 231 L CA -0.843 53.496 54.840 -0.835 0.000 0.814 231 L CB 0.995 42.059 42.059 -1.659 0.000 1.217 231 L HN 0.660 nan 8.230 nan 0.000 0.420 232 L N 6.637 127.678 121.223 -0.305 0.000 2.261 232 L HA 0.339 4.679 4.340 -0.001 0.000 0.289 232 L C -0.470 176.290 176.870 -0.184 0.000 1.059 232 L CA -0.168 54.536 54.840 -0.227 0.000 0.816 232 L CB 0.659 42.601 42.059 -0.195 0.000 1.191 232 L HN 0.530 nan 8.230 nan 0.000 0.431 233 L N 5.395 126.502 121.223 -0.194 0.000 2.314 233 L HA 0.328 4.668 4.340 -0.001 0.000 0.275 233 L C -0.236 176.701 176.870 0.112 0.000 1.068 233 L CA -0.521 54.294 54.840 -0.041 0.000 0.894 233 L CB 1.147 43.095 42.059 -0.184 0.000 1.275 233 L HN 0.307 nan 8.230 nan 0.000 0.432 234 V N 2.662 122.627 119.914 0.085 0.000 2.583 234 V HA 0.790 4.910 4.120 -0.001 0.000 0.287 234 V C 0.763 176.975 176.094 0.197 0.000 1.051 234 V CA 0.094 62.442 62.300 0.079 0.000 1.010 234 V CB 1.021 32.836 31.823 -0.012 0.000 0.988 234 V HN 0.968 nan 8.190 nan 0.000 0.478 235 G N 3.793 112.674 108.800 0.136 0.000 2.497 235 G HA2 0.241 4.201 3.960 -0.001 0.000 0.686 235 G HA3 0.241 4.201 3.960 -0.001 0.000 0.686 235 G C -1.495 173.343 174.900 -0.103 0.000 1.288 235 G CA -0.227 44.960 45.100 0.145 0.000 0.899 235 G HN 0.960 nan 8.290 nan 0.000 0.608 236 D N -0.955 119.380 120.400 -0.108 0.000 2.837 236 D HA 0.797 5.436 4.640 -0.001 0.000 0.220 236 D C 0.292 176.560 176.300 -0.052 0.000 1.236 236 D CA 1.246 55.067 54.000 -0.298 0.000 0.838 236 D CB 1.504 42.097 40.800 -0.344 0.000 1.647 236 D HN 1.597 nan 8.370 nan 0.000 0.486 237 G N 1.700 110.516 108.800 0.027 0.000 2.489 237 G HA2 0.377 4.337 3.960 -0.001 0.000 0.305 237 G HA3 0.377 4.337 3.960 -0.001 0.000 0.305 237 G C -2.263 172.743 174.900 0.177 0.000 1.311 237 G CA -0.720 44.467 45.100 0.145 0.000 0.813 237 G HN 0.353 nan 8.290 nan 0.000 0.480 238 P HA -0.056 nan 4.420 nan 0.000 0.214 238 P C 1.174 178.590 177.300 0.193 0.000 1.163 238 P CA 1.096 64.276 63.100 0.134 0.000 0.889 238 P CB 0.266 32.024 31.700 0.097 0.000 0.790 239 E N -1.747 118.597 120.200 0.240 0.000 2.461 239 E HA -0.071 4.278 4.350 -0.001 0.000 0.196 239 E C 1.360 178.173 176.600 0.356 0.000 1.129 239 E CA 0.087 56.633 56.400 0.243 0.000 0.902 239 E CB -0.867 28.948 29.700 0.191 0.000 0.963 239 E HN 0.338 nan 8.360 nan 0.000 0.503 240 F N 0.570 120.654 119.950 0.225 0.000 2.075 240 F HA -0.276 4.250 4.527 -0.001 0.000 0.297 240 F C 2.201 178.072 175.800 0.118 0.000 1.113 240 F CA 1.446 59.550 58.000 0.173 0.000 1.218 240 F CB -0.232 38.723 39.000 -0.075 0.000 0.984 240 F HN 0.073 nan 8.300 nan 0.000 0.472 241 C N -0.009 119.436 119.300 0.240 0.000 2.413 241 C HA -0.193 4.266 4.460 -0.001 0.000 0.276 241 C C 2.680 177.677 174.990 0.012 0.000 1.248 241 C CA 1.698 60.774 59.018 0.097 0.000 1.742 241 C CB -1.577 26.230 27.740 0.111 0.000 2.017 241 C HN 0.571 nan 8.230 nan 0.000 0.481 242 T N 1.632 116.219 114.554 0.055 0.000 2.684 242 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 242 T C 1.678 176.395 174.700 0.028 0.000 1.036 242 T CA 1.310 63.434 62.100 0.040 0.000 1.148 242 T CB -0.226 68.677 68.868 0.058 0.000 0.863 242 T HN 0.307 nan 8.240 nan 0.000 0.436 243 I N 0.853 121.454 120.570 0.052 0.000 2.315 243 I HA -0.031 4.138 4.170 -0.001 0.000 0.248 243 I C 2.277 178.443 176.117 0.082 0.000 1.117 243 I CA 0.824 62.176 61.300 0.087 0.000 1.404 243 I CB -1.276 36.851 38.000 0.211 0.000 1.071 243 I HN 0.209 nan 8.210 nan 0.000 0.419 244 L N 0.812 121.959 121.223 -0.126 0.000 2.056 244 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 244 L C 2.496 179.294 176.870 -0.120 0.000 1.078 244 L CA 1.777 56.432 54.840 -0.308 0.000 0.749 244 L CB -0.828 40.893 42.059 -0.564 0.000 0.901 244 L HN 0.168 nan 8.230 nan 0.000 0.433 245 Q N -0.851 118.908 119.800 -0.069 0.000 2.119 245 Q HA -0.184 4.156 4.340 -0.001 0.000 0.201 245 Q C 2.058 178.051 176.000 -0.012 0.000 0.972 245 Q CA 1.860 57.641 55.803 -0.037 0.000 0.847 245 Q CB -0.470 28.258 28.738 -0.018 0.000 0.903 245 Q HN 0.502 nan 8.270 nan 0.000 0.433 246 L N -0.371 120.859 121.223 0.013 0.000 1.988 246 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 246 L C 2.280 179.178 176.870 0.047 0.000 1.071 246 L CA 1.953 56.811 54.840 0.030 0.000 0.744 246 L CB -0.895 41.186 42.059 0.036 0.000 0.893 246 L HN 0.298 nan 8.230 nan 0.000 0.433 247 V N -2.593 117.377 119.914 0.094 0.000 2.660 247 V HA -0.296 3.823 4.120 -0.001 0.000 0.257 247 V C 2.495 178.624 176.094 0.057 0.000 1.088 247 V CA 2.117 64.492 62.300 0.123 0.000 1.106 247 V CB -1.161 30.815 31.823 0.255 0.000 0.686 247 V HN 0.522 nan 8.190 nan 0.000 0.481 248 K N 2.300 122.702 120.400 0.003 0.000 1.984 248 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 248 K C 1.539 178.039 176.600 -0.166 0.000 1.046 248 K CA 1.794 58.038 56.287 -0.072 0.000 0.934 248 K CB -0.218 32.239 32.500 -0.072 0.000 0.717 248 K HN 0.796 nan 8.250 nan 0.000 0.438 249 N N 0.312 118.945 118.700 -0.110 0.000 2.346 249 N HA 0.013 4.753 4.740 -0.001 0.000 0.225 249 N C 0.255 175.754 175.510 -0.018 0.000 1.144 249 N CA 0.167 53.141 53.050 -0.126 0.000 0.837 249 N CB 0.663 39.133 38.487 -0.029 0.000 1.069 249 N HN 0.074 nan 8.380 nan 0.000 0.487 250 L N -1.036 120.179 121.223 -0.014 0.000 2.966 250 L HA 0.281 4.621 4.340 -0.001 0.000 0.262 250 L C -0.354 176.652 176.870 0.227 0.000 1.165 250 L CA -0.207 54.717 54.840 0.140 0.000 0.978 250 L CB -0.556 41.560 42.059 0.094 0.000 1.337 250 L HN 0.229 nan 8.230 nan 0.000 0.563 251 H N -1.533 117.561 119.070 0.040 0.000 2.776 251 H HA -0.196 4.360 4.556 -0.001 0.000 0.300 251 H C 0.883 176.243 175.328 0.053 0.000 1.161 251 H CA 1.291 57.363 56.048 0.039 0.000 1.147 251 H CB -1.985 27.790 29.762 0.023 0.000 1.366 251 H HN 0.359 nan 8.280 nan 0.000 0.397 252 I N -1.469 119.179 120.570 0.131 0.000 4.154 252 I HA 0.034 4.204 4.170 -0.001 0.000 0.334 252 I C 2.167 178.378 176.117 0.157 0.000 1.371 252 I CA -0.137 61.257 61.300 0.156 0.000 1.110 252 I CB 0.197 38.318 38.000 0.202 0.000 1.085 252 I HN 0.161 nan 8.210 nan 0.000 0.398 253 E N 2.766 123.032 120.200 0.109 0.000 2.136 253 E HA -0.276 4.074 4.350 -0.001 0.000 0.202 253 E C 0.720 177.396 176.600 0.127 0.000 1.019 253 E CA 2.219 58.683 56.400 0.107 0.000 0.819 253 E CB -0.012 29.709 29.700 0.035 0.000 0.739 253 E HN 0.682 nan 8.360 nan 0.000 0.458 254 D N -1.362 119.104 120.400 0.111 0.000 2.370 254 D HA 0.017 4.657 4.640 -0.001 0.000 0.230 254 D C 0.894 177.268 176.300 0.125 0.000 1.143 254 D CA 0.024 54.088 54.000 0.107 0.000 0.834 254 D CB -0.146 40.706 40.800 0.087 0.000 0.944 254 D HN 0.016 nan 8.370 nan 0.000 0.504 255 R N -0.394 120.200 120.500 0.156 0.000 2.566 255 R HA 0.300 4.639 4.340 -0.001 0.000 0.388 255 R C -0.917 175.464 176.300 0.135 0.000 0.989 255 R CA -0.157 56.058 56.100 0.191 0.000 1.164 255 R CB 1.683 32.157 30.300 0.289 0.000 1.459 255 R HN 0.021 nan 8.270 nan 0.000 0.553 256 V N 1.641 121.598 119.914 0.072 0.000 2.638 256 V HA 0.314 4.433 4.120 -0.001 0.000 0.306 256 V C -1.007 175.084 176.094 -0.006 0.000 1.052 256 V CA -0.719 61.523 62.300 -0.096 0.000 0.885 256 V CB 2.442 34.211 31.823 -0.091 0.000 0.999 256 V HN 0.041 nan 8.190 nan 0.000 0.424 257 L N 5.707 126.871 121.223 -0.099 0.000 2.589 257 L HA 0.487 4.827 4.340 -0.001 0.000 0.244 257 L C -0.192 176.727 176.870 0.082 0.000 1.159 257 L CA 0.042 54.911 54.840 0.049 0.000 1.074 257 L CB -0.195 41.870 42.059 0.011 0.000 1.391 257 L HN 0.425 nan 8.230 nan 0.000 0.423 258 F N 1.738 121.723 119.950 0.057 0.000 2.593 258 F HA -0.101 4.426 4.527 -0.001 0.000 0.393 258 F C 1.202 177.063 175.800 0.101 0.000 1.037 258 F CA 0.143 58.206 58.000 0.105 0.000 1.195 258 F CB 0.354 39.446 39.000 0.154 0.000 1.034 258 F HN 0.238 nan 8.300 nan 0.000 0.552 259 L N 3.318 124.659 121.223 0.197 0.000 2.693 259 L HA 0.338 4.678 4.340 -0.001 0.000 0.235 259 L C 1.122 178.057 176.870 0.110 0.000 1.127 259 L CA 0.520 55.445 54.840 0.142 0.000 0.914 259 L CB -0.570 41.530 42.059 0.069 0.000 1.193 259 L HN 0.894 nan 8.230 nan 0.000 0.502 260 G N 0.924 109.800 108.800 0.127 0.000 2.804 260 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.230 260 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.230 260 G C -0.067 174.825 174.900 -0.014 0.000 1.386 260 G CA -0.057 45.045 45.100 0.004 0.000 0.875 260 G HN 0.482 nan 8.290 nan 0.000 0.557 261 K N 0.328 120.692 120.400 -0.061 0.000 2.349 261 K HA 0.549 4.869 4.320 -0.001 0.000 0.289 261 K C 0.192 176.780 176.600 -0.020 0.000 1.064 261 K CA -0.359 55.909 56.287 -0.031 0.000 0.947 261 K CB 1.098 33.570 32.500 -0.047 0.000 1.007 261 K HN 0.496 nan 8.250 nan 0.000 0.478 262 Q N 2.590 122.386 119.800 -0.006 0.000 2.195 262 Q HA 0.149 4.489 4.340 -0.001 0.000 0.250 262 Q C -0.425 175.567 176.000 -0.013 0.000 0.988 262 Q CA -0.473 55.326 55.803 -0.006 0.000 0.911 262 Q CB 1.816 30.555 28.738 0.002 0.000 1.258 262 Q HN 0.831 nan 8.270 nan 0.000 0.475 263 D N -0.536 119.855 120.400 -0.016 0.000 2.766 263 D HA 0.030 4.669 4.640 -0.001 0.000 0.284 263 D C -0.428 175.860 176.300 -0.020 0.000 1.050 263 D CA 0.232 54.222 54.000 -0.018 0.000 0.945 263 D CB 0.464 41.250 40.800 -0.023 0.000 1.272 263 D HN 0.348 nan 8.370 nan 0.000 0.482 264 N N 0.569 119.250 118.700 -0.031 0.000 3.245 264 N HA 0.059 4.799 4.740 -0.001 0.000 0.296 264 N C 0.463 175.930 175.510 -0.072 0.000 1.254 264 N CA 0.008 53.022 53.050 -0.059 0.000 1.190 264 N CB 1.212 39.664 38.487 -0.058 0.000 1.460 264 N HN -0.049 nan 8.380 nan 0.000 0.538 265 V N 0.529 120.409 119.914 -0.057 0.000 3.510 265 V HA -0.001 4.119 4.120 -0.001 0.000 0.270 265 V C 1.855 177.889 176.094 -0.099 0.000 1.201 265 V CA 0.993 63.262 62.300 -0.051 0.000 1.166 265 V CB -0.655 31.162 31.823 -0.011 0.000 0.825 265 V HN 0.582 nan 8.190 nan 0.000 0.484 266 A N 0.168 122.848 122.820 -0.234 0.000 1.917 266 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 266 A C 2.062 179.472 177.584 -0.290 0.000 1.182 266 A CA 2.066 53.836 52.037 -0.444 0.000 0.633 266 A CB -0.370 18.150 19.000 -0.800 0.000 0.819 266 A HN 0.691 nan 8.150 nan 0.000 0.448 267 E N -0.142 119.933 120.200 -0.208 0.000 2.107 267 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 267 E C 2.007 178.553 176.600 -0.091 0.000 0.982 267 E CA 0.991 57.309 56.400 -0.136 0.000 0.809 267 E CB -0.327 29.328 29.700 -0.075 0.000 0.756 267 E HN 0.662 nan 8.360 nan 0.000 0.459 268 L N 0.764 121.934 121.223 -0.089 0.000 2.027 268 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 268 L C 2.598 179.419 176.870 -0.083 0.000 1.074 268 L CA 0.902 55.681 54.840 -0.102 0.000 0.745 268 L CB -0.454 41.536 42.059 -0.115 0.000 0.898 268 L HN 0.116 nan 8.230 nan 0.000 0.433 269 L N -0.278 120.908 121.223 -0.062 0.000 2.046 269 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 269 L C 2.935 179.790 176.870 -0.025 0.000 1.077 269 L CA 1.088 55.911 54.840 -0.028 0.000 0.747 269 L CB -0.790 41.280 42.059 0.018 0.000 0.896 269 L HN 0.256 nan 8.230 nan 0.000 0.432 270 A N 1.122 123.910 122.820 -0.053 0.000 1.892 270 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 270 A C 2.063 179.640 177.584 -0.011 0.000 1.188 270 A CA 2.281 54.292 52.037 -0.043 0.000 0.631 270 A CB -0.657 18.288 19.000 -0.090 0.000 0.822 270 A HN 0.604 nan 8.150 nan 0.000 0.447 271 M N -1.228 118.359 119.600 -0.021 0.000 2.652 271 M HA 0.367 4.847 4.480 -0.001 0.000 0.226 271 M C -0.188 176.105 176.300 -0.011 0.000 1.244 271 M CA 0.075 55.370 55.300 -0.008 0.000 0.986 271 M CB 0.012 32.606 32.600 -0.010 0.000 1.666 271 M HN 0.069 nan 8.290 nan 0.000 0.460 272 S N 0.082 115.782 115.700 0.000 0.000 2.704 272 S HA 0.440 4.909 4.470 -0.001 0.000 0.305 272 S C 0.084 174.721 174.600 0.062 0.000 1.107 272 S CA -0.835 57.372 58.200 0.012 0.000 0.993 272 S CB 1.817 65.014 63.200 -0.004 0.000 1.110 272 S HN 0.418 nan 8.310 nan 0.000 0.534 273 D N -0.315 120.139 120.400 0.089 0.000 2.531 273 D HA 0.232 4.872 4.640 -0.001 0.000 0.263 273 D C -0.520 175.920 176.300 0.233 0.000 1.057 273 D CA 0.288 54.407 54.000 0.198 0.000 0.909 273 D CB 0.564 41.450 40.800 0.143 0.000 1.236 273 D HN 0.175 nan 8.370 nan 0.000 0.494 274 L N 0.988 122.291 121.223 0.134 0.000 2.455 274 L HA 0.434 4.774 4.340 -0.001 0.000 0.264 274 L C -1.528 175.374 176.870 0.052 0.000 0.968 274 L CA -0.348 54.552 54.840 0.100 0.000 0.827 274 L CB 2.536 44.671 42.059 0.127 0.000 1.317 274 L HN -0.232 nan 8.230 nan 0.000 0.407 275 M N 5.142 124.760 119.600 0.030 0.000 2.336 275 M HA 0.519 4.999 4.480 -0.001 0.000 0.342 275 M C -1.562 174.754 176.300 0.027 0.000 1.128 275 M CA -0.604 54.706 55.300 0.017 0.000 1.016 275 M CB 1.524 34.120 32.600 -0.008 0.000 1.665 275 M HN 0.560 nan 8.290 nan 0.000 0.445 276 L N 4.698 125.949 121.223 0.047 0.000 2.346 276 L HA 0.618 4.958 4.340 -0.001 0.000 0.276 276 L C -1.261 175.672 176.870 0.106 0.000 1.006 276 L CA -0.930 53.935 54.840 0.043 0.000 0.817 276 L CB 2.157 44.212 42.059 -0.007 0.000 1.272 276 L HN 0.535 nan 8.230 nan 0.000 0.421 277 L N 5.172 126.424 121.223 0.048 0.000 2.617 277 L HA 0.386 4.725 4.340 -0.001 0.000 0.259 277 L C -0.941 175.934 176.870 0.008 0.000 0.995 277 L CA 0.171 55.048 54.840 0.062 0.000 0.899 277 L CB 1.261 43.338 42.059 0.030 0.000 1.181 277 L HN 0.471 nan 8.230 nan 0.000 0.437 278 L N 3.127 124.335 121.223 -0.025 0.000 3.096 278 L HA 0.427 4.767 4.340 -0.001 0.000 0.272 278 L C 0.458 177.312 176.870 -0.027 0.000 1.311 278 L CA -0.353 54.467 54.840 -0.034 0.000 0.943 278 L CB 0.359 42.379 42.059 -0.064 0.000 1.348 278 L HN 0.536 nan 8.230 nan 0.000 0.562 279 S N -1.717 113.982 115.700 -0.001 0.000 2.617 279 S HA 0.253 4.722 4.470 -0.001 0.000 0.269 279 S C 0.897 175.506 174.600 0.014 0.000 1.292 279 S CA -0.754 57.450 58.200 0.007 0.000 1.010 279 S CB 1.594 64.809 63.200 0.026 0.000 0.944 279 S HN 0.366 nan 8.310 nan 0.000 0.536 280 E N 0.847 121.056 120.200 0.016 0.000 2.268 280 E HA -0.015 4.335 4.350 -0.001 0.000 0.195 280 E C -0.027 176.592 176.600 0.033 0.000 0.995 280 E CA 0.766 57.179 56.400 0.022 0.000 0.836 280 E CB 0.005 29.718 29.700 0.021 0.000 0.763 280 E HN 0.510 nan 8.360 nan 0.000 0.491 281 K N 0.228 120.652 120.400 0.040 0.000 2.568 281 K HA 0.451 4.771 4.320 -0.001 0.000 0.273 281 K C -1.160 175.479 176.600 0.064 0.000 0.951 281 K CA -0.670 55.648 56.287 0.052 0.000 0.854 281 K CB 2.568 35.100 32.500 0.052 0.000 1.424 281 K HN -0.120 nan 8.250 nan 0.000 0.427 282 E N -0.334 119.913 120.200 0.079 0.000 2.401 282 E HA 0.216 4.566 4.350 -0.001 0.000 0.283 282 E C -1.126 175.551 176.600 0.129 0.000 1.053 282 E CA -0.269 56.190 56.400 0.098 0.000 0.842 282 E CB 1.326 31.074 29.700 0.080 0.000 1.222 282 E HN 0.408 nan 8.360 nan 0.000 0.429 283 S N 2.814 118.612 115.700 0.164 0.000 2.502 283 S HA 0.307 4.777 4.470 -0.001 0.000 0.215 283 S C 0.691 175.486 174.600 0.327 0.000 1.009 283 S CA 0.020 58.330 58.200 0.183 0.000 0.908 283 S CB 0.182 63.464 63.200 0.137 0.000 0.801 283 S HN 0.505 nan 8.310 nan 0.000 0.505 284 F N 0.682 120.669 119.950 0.061 0.000 2.083 284 F HA 0.447 4.974 4.527 -0.001 0.000 0.259 284 F C 0.742 176.534 175.800 -0.014 0.000 0.953 284 F CA -0.202 57.824 58.000 0.043 0.000 1.156 284 F CB 0.402 39.434 39.000 0.053 0.000 1.297 284 F HN 0.253 nan 8.300 nan 0.000 0.733 285 G N 0.207 108.832 108.800 -0.292 0.000 2.533 285 G HA2 0.449 4.409 3.960 -0.001 0.000 0.304 285 G HA3 0.449 4.409 3.960 -0.001 0.000 0.304 285 G C -0.320 174.352 174.900 -0.379 0.000 1.263 285 G CA -0.563 44.489 45.100 -0.080 0.000 0.964 285 G HN 0.108 nan 8.290 nan 0.000 0.479 286 L N 1.592 122.662 121.223 -0.254 0.000 2.131 286 L HA -0.046 4.294 4.340 -0.001 0.000 0.210 286 L C 3.086 179.776 176.870 -0.299 0.000 1.092 286 L CA 1.453 56.085 54.840 -0.346 0.000 0.759 286 L CB -1.053 40.871 42.059 -0.225 0.000 0.903 286 L HN 0.532 nan 8.230 nan 0.000 0.435 287 V N -1.288 118.506 119.914 -0.200 0.000 2.660 287 V HA -0.273 3.847 4.120 -0.001 0.000 0.257 287 V C 2.225 178.198 176.094 -0.201 0.000 1.088 287 V CA 1.640 63.838 62.300 -0.171 0.000 1.106 287 V CB -0.502 31.244 31.823 -0.128 0.000 0.686 287 V HN 0.474 nan 8.190 nan 0.000 0.481 288 L N -1.168 119.903 121.223 -0.254 0.000 2.046 288 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 288 L C 2.607 179.319 176.870 -0.263 0.000 1.077 288 L CA 1.708 56.404 54.840 -0.240 0.000 0.747 288 L CB -0.522 41.366 42.059 -0.285 0.000 0.896 288 L HN 0.355 nan 8.230 nan 0.000 0.432 289 L N -0.164 120.832 121.223 -0.378 0.000 1.994 289 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 289 L C 2.510 179.208 176.870 -0.286 0.000 1.071 289 L CA 1.731 56.363 54.840 -0.347 0.000 0.745 289 L CB -0.670 41.134 42.059 -0.424 0.000 0.892 289 L HN 0.217 nan 8.230 nan 0.000 0.431 290 E N -0.590 119.390 120.200 -0.367 0.000 2.048 290 E HA -0.347 4.003 4.350 -0.001 0.000 0.202 290 E C 2.189 178.714 176.600 -0.125 0.000 1.021 290 E CA 1.446 57.570 56.400 -0.459 0.000 0.825 290 E CB -0.482 28.991 29.700 -0.378 0.000 0.756 290 E HN 0.552 nan 8.360 nan 0.000 0.454 291 A N 1.499 124.268 122.820 -0.085 0.000 1.869 291 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 291 A C 2.281 179.855 177.584 -0.018 0.000 1.203 291 A CA 2.188 54.208 52.037 -0.028 0.000 0.638 291 A CB -0.713 18.256 19.000 -0.052 0.000 0.831 291 A HN 0.163 nan 8.150 nan 0.000 0.450 292 M N -0.835 118.735 119.600 -0.051 0.000 2.065 292 M HA -0.198 4.282 4.480 -0.001 0.000 0.259 292 M C 2.540 178.850 176.300 0.017 0.000 1.071 292 M CA 1.611 56.896 55.300 -0.024 0.000 1.109 292 M CB -0.625 31.954 32.600 -0.034 0.000 1.313 292 M HN 0.499 nan 8.290 nan 0.000 0.408 293 A N -0.697 122.130 122.820 0.011 0.000 2.067 293 A HA -0.244 4.075 4.320 -0.001 0.000 0.224 293 A C 1.929 179.585 177.584 0.119 0.000 1.172 293 A CA 1.844 53.925 52.037 0.073 0.000 0.662 293 A CB -1.256 17.768 19.000 0.041 0.000 0.814 293 A HN 0.683 nan 8.150 nan 0.000 0.468 294 C N -1.119 118.240 119.300 0.099 0.000 2.614 294 C HA 0.500 4.960 4.460 -0.001 0.000 0.299 294 C C 1.820 176.856 174.990 0.076 0.000 1.293 294 C CA 0.026 59.105 59.018 0.101 0.000 1.713 294 C CB -1.362 26.426 27.740 0.081 0.000 1.890 294 C HN 1.172 nan 8.230 nan 0.000 0.602 295 G N 0.872 109.710 108.800 0.064 0.000 2.143 295 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.248 295 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.248 295 G C -0.015 174.897 174.900 0.019 0.000 0.991 295 G CA 0.418 45.545 45.100 0.045 0.000 0.689 295 G HN 0.452 nan 8.290 nan 0.000 0.522 296 V N 2.754 122.675 119.914 0.011 0.000 2.333 296 V HA 0.434 4.554 4.120 -0.001 0.000 0.274 296 V C -1.172 174.894 176.094 -0.047 0.000 1.028 296 V CA -1.595 60.702 62.300 -0.006 0.000 0.851 296 V CB 1.496 33.327 31.823 0.015 0.000 1.000 296 V HN 0.253 nan 8.190 nan 0.000 0.456 297 P HA 0.179 nan 4.420 nan 0.000 0.269 297 P C -0.642 176.627 177.300 -0.051 0.000 1.209 297 P CA -0.097 62.935 63.100 -0.112 0.000 0.776 297 P CB 0.921 32.503 31.700 -0.196 0.000 0.876 298 C N 2.986 122.255 119.300 -0.051 0.000 2.614 298 C HA 0.595 5.055 4.460 -0.001 0.000 0.320 298 C C 0.572 175.565 174.990 0.004 0.000 1.200 298 C CA -0.539 58.466 59.018 -0.022 0.000 1.700 298 C CB 0.968 28.680 27.740 -0.046 0.000 2.275 298 C HN 0.466 nan 8.230 nan 0.000 0.492 299 I N 2.365 122.950 120.570 0.025 0.000 2.537 299 I HA 0.446 4.615 4.170 -0.001 0.000 0.276 299 I C 0.511 176.633 176.117 0.008 0.000 1.063 299 I CA 0.334 61.659 61.300 0.041 0.000 1.144 299 I CB 0.727 38.760 38.000 0.056 0.000 1.252 299 I HN 0.858 nan 8.210 nan 0.000 0.480 300 G N 2.936 111.732 108.800 -0.007 0.000 2.432 300 G HA2 0.558 4.518 3.960 -0.001 0.000 0.331 300 G HA3 0.558 4.518 3.960 -0.001 0.000 0.331 300 G C 0.006 174.906 174.900 0.001 0.000 1.170 300 G CA -0.426 44.671 45.100 -0.006 0.000 0.943 300 G HN 0.447 nan 8.290 nan 0.000 0.483 301 T N -1.236 113.321 114.554 0.005 0.000 2.932 301 T HA 0.136 4.485 4.350 -0.001 0.000 0.312 301 T C 0.738 175.454 174.700 0.026 0.000 1.071 301 T CA -0.416 61.692 62.100 0.014 0.000 1.128 301 T CB 1.053 69.927 68.868 0.012 0.000 0.984 301 T HN 0.572 nan 8.240 nan 0.000 0.549 302 R N 1.791 122.313 120.500 0.036 0.000 3.268 302 R HA 0.397 4.736 4.340 -0.001 0.000 0.217 302 R C -1.250 175.081 176.300 0.050 0.000 1.568 302 R CA -0.256 55.874 56.100 0.049 0.000 1.322 302 R CB -0.697 29.639 30.300 0.060 0.000 1.280 302 R HN 0.552 nan 8.270 nan 0.000 0.667 303 V N 2.282 122.228 119.914 0.053 0.000 2.588 303 V HA 0.339 4.458 4.120 -0.001 0.000 0.304 303 V C 0.704 176.844 176.094 0.076 0.000 1.042 303 V CA -1.059 61.275 62.300 0.058 0.000 0.877 303 V CB 1.853 33.707 31.823 0.051 0.000 0.996 303 V HN 0.778 nan 8.190 nan 0.000 0.425 304 G N 2.740 111.588 108.800 0.079 0.000 2.641 304 G HA2 0.293 4.252 3.960 -0.001 0.000 0.293 304 G HA3 0.293 4.252 3.960 -0.001 0.000 0.293 304 G C 1.185 176.162 174.900 0.128 0.000 0.541 304 G CA 1.123 46.282 45.100 0.098 0.000 1.196 304 G HN 1.995 nan 8.290 nan 0.000 0.237 305 G N 1.685 110.583 108.800 0.163 0.000 2.284 305 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.201 305 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.201 305 G C 1.121 176.156 174.900 0.226 0.000 0.998 305 G CA 0.299 45.538 45.100 0.232 0.000 0.651 305 G HN 0.512 nan 8.290 nan 0.000 0.489 306 I N 1.442 122.092 120.570 0.134 0.000 2.429 306 I HA 0.058 4.227 4.170 -0.001 0.000 0.247 306 I C -0.247 175.919 176.117 0.082 0.000 1.099 306 I CA 1.001 62.345 61.300 0.072 0.000 1.422 306 I CB -1.658 36.367 38.000 0.041 0.000 1.112 306 I HN 0.008 nan 8.210 nan 0.000 0.430 307 P HA -0.156 nan 4.420 nan 0.000 0.222 307 P C 1.024 178.397 177.300 0.121 0.000 1.142 307 P CA 1.317 64.475 63.100 0.096 0.000 0.788 307 P CB -0.070 31.687 31.700 0.096 0.000 0.767 308 E N -1.198 119.109 120.200 0.178 0.000 2.478 308 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 308 E C 1.492 178.217 176.600 0.209 0.000 1.045 308 E CA 0.603 57.135 56.400 0.221 0.000 0.868 308 E CB -0.006 29.920 29.700 0.376 0.000 0.885 308 E HN 0.280 nan 8.360 nan 0.000 0.505 309 V N -2.381 117.630 119.914 0.163 0.000 3.359 309 V HA 0.266 4.385 4.120 -0.001 0.000 0.245 309 V C 0.859 177.000 176.094 0.079 0.000 1.247 309 V CA -0.105 62.289 62.300 0.156 0.000 1.145 309 V CB 0.274 32.042 31.823 -0.092 0.000 0.906 309 V HN -0.023 nan 8.190 nan 0.000 0.464 310 I N 3.504 124.092 120.570 0.030 0.000 2.312 310 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 310 I C -0.390 175.733 176.117 0.010 0.000 1.008 310 I CA -0.268 61.028 61.300 -0.007 0.000 1.226 310 I CB 1.552 39.529 38.000 -0.038 0.000 1.371 310 I HN 0.480 nan 8.210 nan 0.000 0.468 311 Q N 6.170 125.969 119.800 -0.001 0.000 2.400 311 Q HA 0.297 4.637 4.340 -0.001 0.000 0.255 311 Q C -0.251 175.763 176.000 0.023 0.000 1.008 311 Q CA -0.728 55.089 55.803 0.024 0.000 0.841 311 Q CB 1.061 29.808 28.738 0.014 0.000 1.220 311 Q HN 0.627 nan 8.270 nan 0.000 0.474 312 H N 2.396 121.430 119.070 -0.060 0.000 3.192 312 H HA 0.014 4.570 4.556 -0.001 0.000 0.295 312 H C 1.284 176.523 175.328 -0.149 0.000 0.943 312 H CA 1.599 57.595 56.048 -0.086 0.000 1.416 312 H CB 0.171 29.943 29.762 0.016 0.000 1.434 312 H HN 1.071 nan 8.280 nan 0.000 0.565 313 G N 3.884 112.662 108.800 -0.037 0.000 2.253 313 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.251 313 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.251 313 G C 0.994 175.823 174.900 -0.117 0.000 0.998 313 G CA 0.640 45.716 45.100 -0.039 0.000 0.621 313 G HN 0.656 nan 8.290 nan 0.000 0.524 314 D N -0.110 120.228 120.400 -0.103 0.000 2.490 314 D HA 0.128 4.768 4.640 -0.001 0.000 0.244 314 D C 2.418 178.648 176.300 -0.117 0.000 0.979 314 D CA 2.276 56.228 54.000 -0.080 0.000 0.924 314 D CB 0.033 40.810 40.800 -0.039 0.000 1.075 314 D HN 0.624 nan 8.370 nan 0.000 0.488 315 T N -2.994 111.475 114.554 -0.142 0.000 3.111 315 T HA 0.609 4.959 4.350 -0.001 0.000 0.284 315 T C 0.690 175.273 174.700 -0.196 0.000 0.983 315 T CA 0.155 62.176 62.100 -0.131 0.000 0.900 315 T CB 1.283 70.115 68.868 -0.060 0.000 1.132 315 T HN 0.215 nan 8.240 nan 0.000 0.531 316 G N 0.056 108.647 108.800 -0.348 0.000 2.333 316 G HA2 0.459 4.419 3.960 -0.001 0.000 0.288 316 G HA3 0.459 4.419 3.960 -0.001 0.000 0.288 316 G C -2.401 172.076 174.900 -0.705 0.000 1.286 316 G CA -1.000 43.851 45.100 -0.415 0.000 0.865 316 G HN 0.194 nan 8.290 nan 0.000 0.506 317 Y N -0.968 119.188 120.300 -0.240 0.000 2.553 317 Y HA 0.784 5.334 4.550 -0.001 0.000 0.347 317 Y C 0.399 176.070 175.900 -0.382 0.000 1.019 317 Y CA -0.927 56.842 58.100 -0.552 0.000 1.032 317 Y CB 2.288 40.473 38.460 -0.458 0.000 1.284 317 Y HN 0.499 nan 8.280 nan 0.000 0.466 318 L N 1.829 122.889 121.223 -0.271 0.000 2.260 318 L HA 0.895 5.235 4.340 -0.001 0.000 0.265 318 L C -0.826 176.048 176.870 0.007 0.000 1.015 318 L CA -1.008 53.803 54.840 -0.049 0.000 0.826 318 L CB 2.223 44.302 42.059 0.033 0.000 1.373 318 L HN 0.923 nan 8.230 nan 0.000 0.450 319 C N -2.016 117.305 119.300 0.035 0.000 3.068 319 C HA 0.355 4.814 4.460 -0.001 0.000 0.344 319 C C -0.751 174.258 174.990 0.032 0.000 1.223 319 C CA -1.183 57.860 59.018 0.042 0.000 1.153 319 C CB 0.822 28.574 27.740 0.020 0.000 1.396 319 C HN 0.766 nan 8.230 nan 0.000 0.485 320 E N 1.071 121.290 120.200 0.032 0.000 2.418 320 E HA 0.390 4.739 4.350 -0.001 0.000 0.261 320 E C 0.651 177.259 176.600 0.013 0.000 1.070 320 E CA -0.038 56.377 56.400 0.024 0.000 0.931 320 E CB 0.611 30.325 29.700 0.023 0.000 0.954 320 E HN 1.420 nan 8.360 nan 0.000 0.439 321 V N 0.140 120.061 119.914 0.012 0.000 2.715 321 V HA 0.513 4.632 4.120 -0.001 0.000 0.299 321 V C 1.277 177.371 176.094 -0.000 0.000 1.054 321 V CA 0.298 62.601 62.300 0.004 0.000 1.077 321 V CB 0.511 32.339 31.823 0.007 0.000 0.972 321 V HN 0.844 nan 8.190 nan 0.000 0.484 322 G N 2.502 111.297 108.800 -0.009 0.000 2.199 322 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.254 322 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.254 322 G C 0.384 175.278 174.900 -0.010 0.000 0.982 322 G CA 0.311 45.405 45.100 -0.010 0.000 0.632 322 G HN 0.991 nan 8.290 nan 0.000 0.529 323 D N 2.094 122.490 120.400 -0.008 0.000 2.885 323 D HA 0.225 4.865 4.640 -0.001 0.000 0.234 323 D C 2.253 178.544 176.300 -0.014 0.000 1.129 323 D CA 0.926 54.921 54.000 -0.007 0.000 0.991 323 D CB -0.331 40.468 40.800 -0.002 0.000 1.137 323 D HN 0.512 nan 8.370 nan 0.000 0.459 324 T N -2.190 112.354 114.554 -0.017 0.000 2.653 324 T HA -0.296 4.054 4.350 -0.001 0.000 0.268 324 T C 1.956 176.645 174.700 -0.020 0.000 1.035 324 T CA 2.260 64.348 62.100 -0.019 0.000 1.154 324 T CB -0.733 68.125 68.868 -0.017 0.000 0.862 324 T HN 0.300 nan 8.240 nan 0.000 0.441 325 T N 0.197 114.740 114.554 -0.018 0.000 2.652 325 T HA 0.027 4.377 4.350 -0.001 0.000 0.267 325 T C 2.363 177.047 174.700 -0.026 0.000 1.039 325 T CA 1.393 63.480 62.100 -0.022 0.000 1.153 325 T CB -1.553 67.304 68.868 -0.018 0.000 0.863 325 T HN 0.537 nan 8.240 nan 0.000 0.428 326 G N 1.070 109.857 108.800 -0.022 0.000 2.442 326 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.219 326 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.219 326 G C 1.674 176.550 174.900 -0.040 0.000 1.141 326 G CA 1.045 46.130 45.100 -0.026 0.000 0.763 326 G HN 0.503 nan 8.290 nan 0.000 0.554 327 V N 1.519 121.413 119.914 -0.034 0.000 2.307 327 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 327 V C 3.323 179.390 176.094 -0.045 0.000 1.045 327 V CA 1.980 64.257 62.300 -0.039 0.000 1.024 327 V CB -1.037 30.771 31.823 -0.026 0.000 0.651 327 V HN 0.476 nan 8.190 nan 0.000 0.449 328 A N 0.276 123.075 122.820 -0.036 0.000 1.883 328 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 328 A C 2.008 179.560 177.584 -0.053 0.000 1.186 328 A CA 2.186 54.200 52.037 -0.037 0.000 0.624 328 A CB -0.748 18.228 19.000 -0.040 0.000 0.822 328 A HN 0.571 nan 8.150 nan 0.000 0.444 329 D N -0.921 119.444 120.400 -0.058 0.000 2.104 329 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 329 D C 2.058 178.298 176.300 -0.101 0.000 0.994 329 D CA 1.899 55.859 54.000 -0.067 0.000 0.830 329 D CB -0.486 40.280 40.800 -0.057 0.000 0.959 329 D HN 0.564 nan 8.370 nan 0.000 0.452 330 Q N 0.822 120.539 119.800 -0.139 0.000 2.124 330 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 330 Q C 1.823 177.683 176.000 -0.233 0.000 0.977 330 Q CA 1.773 57.416 55.803 -0.267 0.000 0.850 330 Q CB -0.312 28.231 28.738 -0.326 0.000 0.901 330 Q HN 0.227 nan 8.270 nan 0.000 0.429 331 A N 0.334 123.085 122.820 -0.114 0.000 1.840 331 A HA -0.105 4.215 4.320 -0.001 0.000 0.214 331 A C 2.001 179.574 177.584 -0.019 0.000 1.198 331 A CA 1.516 53.531 52.037 -0.037 0.000 0.608 331 A CB -1.002 17.999 19.000 0.001 0.000 0.839 331 A HN 0.569 nan 8.150 nan 0.000 0.443 332 I N -1.418 119.132 120.570 -0.034 0.000 2.185 332 I HA -0.330 3.840 4.170 -0.001 0.000 0.246 332 I C 2.244 178.349 176.117 -0.021 0.000 1.088 332 I CA 2.472 63.755 61.300 -0.029 0.000 1.347 332 I CB -0.935 37.038 38.000 -0.044 0.000 1.041 332 I HN 0.419 nan 8.210 nan 0.000 0.415 333 Q N 1.271 121.048 119.800 -0.040 0.000 2.020 333 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 333 Q C 2.286 178.292 176.000 0.010 0.000 0.982 333 Q CA 2.339 58.124 55.803 -0.030 0.000 0.838 333 Q CB -0.525 28.173 28.738 -0.067 0.000 0.899 333 Q HN 0.620 nan 8.270 nan 0.000 0.423 334 L N 0.658 121.893 121.223 0.019 0.000 2.201 334 L HA -0.043 4.296 4.340 -0.001 0.000 0.212 334 L C 2.213 179.185 176.870 0.170 0.000 1.105 334 L CA 1.173 56.086 54.840 0.123 0.000 0.775 334 L CB -0.423 41.745 42.059 0.181 0.000 0.913 334 L HN 0.225 nan 8.230 nan 0.000 0.440 335 L N -0.551 120.735 121.223 0.105 0.000 2.156 335 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 335 L C 2.514 179.387 176.870 0.005 0.000 1.095 335 L CA 1.454 56.333 54.840 0.066 0.000 0.770 335 L CB -0.526 41.556 42.059 0.038 0.000 0.914 335 L HN 0.389 nan 8.230 nan 0.000 0.439 336 K N -1.174 119.235 120.400 0.015 0.000 2.078 336 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 336 K C 0.712 177.322 176.600 0.017 0.000 1.043 336 K CA 0.100 56.388 56.287 0.002 0.000 0.960 336 K CB -0.467 32.033 32.500 0.000 0.000 0.761 336 K HN -0.010 nan 8.250 nan 0.000 0.448 337 D N 2.671 123.095 120.400 0.040 0.000 2.451 337 D HA -0.091 4.548 4.640 -0.001 0.000 0.254 337 D C 0.276 176.621 176.300 0.076 0.000 1.204 337 D CA 0.497 54.530 54.000 0.056 0.000 0.896 337 D CB 0.984 41.826 40.800 0.070 0.000 1.136 337 D HN 0.366 nan 8.370 nan 0.000 0.499 338 E N 3.046 123.278 120.200 0.053 0.000 2.452 338 E HA -0.063 4.286 4.350 -0.001 0.000 0.197 338 E C 0.893 177.546 176.600 0.089 0.000 1.022 338 E CA -0.056 56.376 56.400 0.054 0.000 0.890 338 E CB 0.434 30.140 29.700 0.009 0.000 0.918 338 E HN 0.404 nan 8.360 nan 0.000 0.496 339 E N 0.839 121.086 120.200 0.077 0.000 2.016 339 E HA -0.155 4.195 4.350 -0.001 0.000 0.190 339 E C 2.138 178.792 176.600 0.091 0.000 0.985 339 E CA 0.580 57.023 56.400 0.071 0.000 0.802 339 E CB -0.374 29.358 29.700 0.053 0.000 0.762 339 E HN 0.248 nan 8.360 nan 0.000 0.448 340 L N 1.546 122.830 121.223 0.102 0.000 2.043 340 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 340 L C 2.435 179.379 176.870 0.124 0.000 1.075 340 L CA 1.934 56.840 54.840 0.111 0.000 0.752 340 L CB -0.729 41.410 42.059 0.134 0.000 0.891 340 L HN 0.260 nan 8.230 nan 0.000 0.432 341 H N -0.536 118.572 119.070 0.064 0.000 2.423 341 H HA -0.051 4.505 4.556 -0.001 0.000 0.297 341 H C 2.088 177.442 175.328 0.043 0.000 1.075 341 H CA 1.202 57.286 56.048 0.060 0.000 1.342 341 H CB 0.314 30.110 29.762 0.056 0.000 1.395 341 H HN 0.269 nan 8.280 nan 0.000 0.530 342 R N 0.474 121.095 120.500 0.203 0.000 2.119 342 R HA -0.040 4.299 4.340 -0.001 0.000 0.222 342 R C 1.832 178.168 176.300 0.060 0.000 1.088 342 R CA 0.481 56.664 56.100 0.137 0.000 0.984 342 R CB -0.205 30.157 30.300 0.103 0.000 0.884 342 R HN 0.430 nan 8.270 nan 0.000 0.447 343 N N 0.829 119.557 118.700 0.046 0.000 2.109 343 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 343 N C 1.779 177.281 175.510 -0.012 0.000 1.034 343 N CA 1.081 54.142 53.050 0.019 0.000 0.846 343 N CB -0.317 38.185 38.487 0.025 0.000 1.010 343 N HN 0.112 nan 8.380 nan 0.000 0.425 344 M N 0.711 120.288 119.600 -0.038 0.000 2.065 344 M HA -0.098 4.382 4.480 -0.001 0.000 0.259 344 M C 1.927 178.169 176.300 -0.097 0.000 1.069 344 M CA 2.110 57.356 55.300 -0.089 0.000 1.110 344 M CB -0.620 31.901 32.600 -0.130 0.000 1.328 344 M HN 0.201 nan 8.290 nan 0.000 0.405 345 G N -0.874 107.850 108.800 -0.127 0.000 2.485 345 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.221 345 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.221 345 G C 1.291 176.177 174.900 -0.023 0.000 1.115 345 G CA 1.421 46.465 45.100 -0.093 0.000 0.751 345 G HN 0.492 nan 8.290 nan 0.000 0.567 346 E N 0.270 120.464 120.200 -0.009 0.000 2.060 346 E HA 0.062 4.411 4.350 -0.001 0.000 0.189 346 E C 2.685 179.288 176.600 0.006 0.000 0.974 346 E CA 0.253 56.659 56.400 0.010 0.000 0.808 346 E CB -0.189 29.519 29.700 0.015 0.000 0.768 346 E HN 0.062 nan 8.360 nan 0.000 0.453 347 R N 0.598 121.093 120.500 -0.008 0.000 2.094 347 R HA -0.133 4.207 4.340 -0.001 0.000 0.239 347 R C 2.172 178.471 176.300 -0.002 0.000 1.137 347 R CA 1.464 57.558 56.100 -0.009 0.000 0.943 347 R CB -1.242 29.041 30.300 -0.028 0.000 0.850 347 R HN 0.290 nan 8.270 nan 0.000 0.433 348 A N 2.097 124.907 122.820 -0.016 0.000 1.849 348 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 348 A C 2.060 179.667 177.584 0.038 0.000 1.202 348 A CA 2.198 54.232 52.037 -0.004 0.000 0.629 348 A CB -0.669 18.311 19.000 -0.033 0.000 0.834 348 A HN 0.524 nan 8.150 nan 0.000 0.447 349 R N -0.207 120.319 120.500 0.044 0.000 2.377 349 R HA -0.045 4.295 4.340 -0.001 0.000 0.207 349 R C 1.330 177.699 176.300 0.114 0.000 1.075 349 R CA 1.476 57.627 56.100 0.084 0.000 1.035 349 R CB -0.326 30.024 30.300 0.084 0.000 0.857 349 R HN 0.681 nan 8.270 nan 0.000 0.475 350 E N 1.220 121.471 120.200 0.086 0.000 2.079 350 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 350 E C 1.964 178.639 176.600 0.124 0.000 0.961 350 E CA 1.038 57.498 56.400 0.101 0.000 0.823 350 E CB 0.134 29.864 29.700 0.049 0.000 0.789 350 E HN 0.453 nan 8.360 nan 0.000 0.459 351 S N 0.744 116.486 115.700 0.070 0.000 2.465 351 S HA -0.103 4.367 4.470 -0.001 0.000 0.241 351 S C 2.086 176.713 174.600 0.046 0.000 1.000 351 S CA 0.746 58.964 58.200 0.029 0.000 0.964 351 S CB -0.317 62.886 63.200 0.005 0.000 0.763 351 S HN -0.015 nan 8.310 nan 0.000 0.512 352 V N 0.648 120.652 119.914 0.151 0.000 2.283 352 V HA -0.074 4.046 4.120 -0.001 0.000 0.243 352 V C 2.170 178.386 176.094 0.203 0.000 1.039 352 V CA 1.828 64.289 62.300 0.268 0.000 1.016 352 V CB -0.964 30.990 31.823 0.218 0.000 0.650 352 V HN 0.657 nan 8.190 nan 0.000 0.449 353 Y N 0.874 121.230 120.300 0.095 0.000 2.256 353 Y HA -0.216 4.334 4.550 -0.001 0.000 0.288 353 Y C 2.550 178.470 175.900 0.033 0.000 1.155 353 Y CA 1.829 59.976 58.100 0.079 0.000 1.203 353 Y CB -0.013 38.485 38.460 0.062 0.000 0.980 353 Y HN 0.245 nan 8.280 nan 0.000 0.530 354 E N 0.348 120.579 120.200 0.051 0.000 2.017 354 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 354 E C 1.924 178.407 176.600 -0.195 0.000 0.997 354 E CA 2.184 58.557 56.400 -0.044 0.000 0.804 354 E CB -0.316 29.366 29.700 -0.030 0.000 0.757 354 E HN 0.853 nan 8.360 nan 0.000 0.448 355 Q N -1.889 117.700 119.800 -0.352 0.000 2.246 355 Q HA 0.113 4.452 4.340 -0.001 0.000 0.222 355 Q C 0.615 176.245 176.000 -0.617 0.000 0.851 355 Q CA 0.048 55.528 55.803 -0.538 0.000 0.945 355 Q CB 0.346 28.623 28.738 -0.768 0.000 1.122 355 Q HN 0.094 nan 8.270 nan 0.000 0.508 356 F N 0.935 120.869 119.950 -0.027 0.000 2.724 356 F HA 0.367 4.893 4.527 -0.001 0.000 0.310 356 F C 0.334 176.156 175.800 0.037 0.000 1.107 356 F CA -1.175 56.854 58.000 0.048 0.000 1.218 356 F CB 0.590 39.625 39.000 0.058 0.000 1.042 356 F HN -0.069 nan 8.300 nan 0.000 0.540 357 R N 1.598 122.103 120.500 0.009 0.000 2.485 357 R HA -0.059 4.281 4.340 -0.001 0.000 0.304 357 R C 1.627 177.929 176.300 0.003 0.000 0.934 357 R CA 0.791 56.816 56.100 -0.124 0.000 1.102 357 R CB 0.415 30.461 30.300 -0.424 0.000 0.906 357 R HN 0.309 nan 8.270 nan 0.000 0.407 358 S N 3.530 119.279 115.700 0.080 0.000 2.359 358 S HA -0.287 4.183 4.470 -0.001 0.000 0.223 358 S C 1.404 175.895 174.600 -0.182 0.000 1.039 358 S CA 1.446 59.658 58.200 0.021 0.000 1.042 358 S CB -0.412 62.927 63.200 0.233 0.000 0.915 358 S HN 0.812 nan 8.310 nan 0.000 0.439 359 E N 1.581 121.734 120.200 -0.079 0.000 2.209 359 E HA -0.147 4.203 4.350 -0.001 0.000 0.196 359 E C 2.026 178.570 176.600 -0.094 0.000 0.993 359 E CA 1.459 57.816 56.400 -0.073 0.000 0.819 359 E CB -0.372 29.320 29.700 -0.013 0.000 0.745 359 E HN 0.736 nan 8.360 nan 0.000 0.477 360 K N 0.323 120.658 120.400 -0.108 0.000 1.991 360 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 360 K C 1.943 178.486 176.600 -0.096 0.000 1.045 360 K CA 1.279 57.510 56.287 -0.094 0.000 0.937 360 K CB -0.134 32.303 32.500 -0.105 0.000 0.720 360 K HN 0.108 nan 8.250 nan 0.000 0.438 361 I N 1.290 121.801 120.570 -0.098 0.000 2.163 361 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 361 I C 2.241 178.274 176.117 -0.138 0.000 1.085 361 I CA 0.969 62.214 61.300 -0.092 0.000 1.347 361 I CB -0.451 37.572 38.000 0.039 0.000 1.044 361 I HN -0.004 nan 8.210 nan 0.000 0.408 362 V N -0.184 119.574 119.914 -0.260 0.000 2.380 362 V HA -0.314 3.806 4.120 -0.001 0.000 0.251 362 V C 2.467 178.537 176.094 -0.040 0.000 1.063 362 V CA 2.164 64.377 62.300 -0.145 0.000 1.055 362 V CB -0.836 30.862 31.823 -0.209 0.000 0.657 362 V HN 0.415 nan 8.190 nan 0.000 0.455 363 S N -0.854 114.810 115.700 -0.060 0.000 2.423 363 S HA -0.208 4.262 4.470 -0.001 0.000 0.231 363 S C 1.940 176.498 174.600 -0.070 0.000 1.014 363 S CA 1.194 59.377 58.200 -0.029 0.000 0.965 363 S CB -0.231 62.955 63.200 -0.023 0.000 0.785 363 S HN 0.696 nan 8.310 nan 0.000 0.495 364 Q N -0.254 119.467 119.800 -0.131 0.000 2.046 364 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 364 Q C 1.674 177.502 176.000 -0.288 0.000 0.975 364 Q CA 1.389 57.066 55.803 -0.211 0.000 0.836 364 Q CB -0.355 28.209 28.738 -0.289 0.000 0.896 364 Q HN 0.622 nan 8.270 nan 0.000 0.428 365 Y N 1.169 121.309 120.300 -0.268 0.000 2.224 365 Y HA -0.226 4.324 4.550 -0.001 0.000 0.289 365 Y C 2.458 177.828 175.900 -0.883 0.000 1.146 365 Y CA 1.182 58.971 58.100 -0.518 0.000 1.182 365 Y CB 0.102 38.354 38.460 -0.345 0.000 0.983 365 Y HN 0.209 nan 8.280 nan 0.000 0.524 366 E N -0.202 119.799 120.200 -0.332 0.000 2.077 366 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 366 E C 2.172 178.719 176.600 -0.088 0.000 0.989 366 E CA 2.010 58.278 56.400 -0.221 0.000 0.800 366 E CB -0.047 29.701 29.700 0.081 0.000 0.746 366 E HN 0.527 nan 8.360 nan 0.000 0.452 367 T N -1.050 113.485 114.554 -0.031 0.000 2.904 367 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 367 T C 1.956 176.645 174.700 -0.018 0.000 1.059 367 T CA 0.797 62.936 62.100 0.066 0.000 1.137 367 T CB -0.342 68.536 68.868 0.016 0.000 0.879 367 T HN 0.136 nan 8.240 nan 0.000 0.467 368 I N -0.122 120.343 120.570 -0.176 0.000 2.286 368 I HA -0.135 4.035 4.170 -0.001 0.000 0.248 368 I C 2.353 178.431 176.117 -0.066 0.000 1.115 368 I CA 1.404 62.609 61.300 -0.159 0.000 1.392 368 I CB -0.461 37.397 38.000 -0.237 0.000 1.065 368 I HN 0.181 nan 8.210 nan 0.000 0.418 369 Y N 0.126 120.353 120.300 -0.121 0.000 2.133 369 Y HA -0.230 4.319 4.550 -0.001 0.000 0.287 369 Y C 2.552 178.345 175.900 -0.178 0.000 1.134 369 Y CA 0.871 58.837 58.100 -0.222 0.000 1.133 369 Y CB -1.537 36.687 38.460 -0.395 0.000 0.987 369 Y HN 0.078 nan 8.280 nan 0.000 0.502 370 Y N 0.393 120.762 120.300 0.115 0.000 2.165 370 Y HA -0.229 4.320 4.550 -0.001 0.000 0.286 370 Y C 2.244 178.160 175.900 0.027 0.000 1.155 370 Y CA 1.456 59.592 58.100 0.061 0.000 1.164 370 Y CB -0.814 37.674 38.460 0.048 0.000 0.978 370 Y HN 0.111 nan 8.280 nan 0.000 0.513 371 D N -0.871 119.624 120.400 0.159 0.000 2.117 371 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 371 D C 2.160 178.488 176.300 0.047 0.000 0.987 371 D CA 0.959 55.005 54.000 0.076 0.000 0.829 371 D CB -0.464 40.354 40.800 0.030 0.000 0.961 371 D HN 0.159 nan 8.370 nan 0.000 0.460 372 V N 0.229 120.166 119.914 0.038 0.000 3.383 372 V HA -0.077 4.043 4.120 -0.001 0.000 0.272 372 V C 1.187 177.290 176.094 0.014 0.000 1.181 372 V CA 0.838 63.147 62.300 0.014 0.000 1.171 372 V CB -0.385 31.441 31.823 0.004 0.000 0.800 372 V HN 0.107 nan 8.190 nan 0.000 0.515 373 L N -0.491 120.756 121.223 0.039 0.000 3.468 373 L HA 0.694 5.034 4.340 -0.001 0.000 0.181 373 L C 0.763 177.659 176.870 0.043 0.000 1.344 373 L CA 0.294 55.157 54.840 0.037 0.000 1.236 373 L CB -0.291 41.800 42.059 0.053 0.000 1.635 373 L HN 0.121 nan 8.230 nan 0.000 0.759 374 R N 0.000 120.539 120.500 0.065 0.000 2.786 374 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 374 R CA 0.000 nan 56.100 nan 0.000 0.921 374 R CB 0.000 nan 30.300 nan 0.000 0.687 374 R HN 0.000 nan 8.270 nan 0.000 0.535