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 1bu6_1_Z DATA FIRST_RESID 3 DATA SEQUENCE KKYIVALDQG TTSSRAVVMD HDANIISVSQ REFEQIYPKP GWVEHDPMEI DATA SEQUENCE WATQSSTLVE VLTKADISSD QIAAIGITNQ RETTIVWEKE TGKPIYNAIV DATA SEQUENCE WQCRRTAEIC EHLKRDGLED YIRSNTGLVI DPYFSGTKVK WILDHVEGSR DATA SEQUENCE ERARRGELLF GTVDTWLIWK MTQGRVHVTD YTNASRTMLF NIHTLDWDDK DATA SEQUENCE MLEVLDIPRE MLPEVRRSSE VYGQTNIGGK GGTRIPISGI AGDQQAALFG DATA SEQUENCE QLCVKEGMAK NTYGTGCFML MNTGEKAVKS ENGLLTTIAC GPTGEVNYAL DATA SEQUENCE EGAVFMAGAS IQWLRDEMKL INDAYDSEYF ATKVQNTNGV YVVPAFTGLG DATA SEQUENCE APYWDPYARG AIFGLTRGVN ANHIIRATLE SIAYQTRDVL EAMQADSGIR DATA SEQUENCE LHALRVDGGA VANNFLMQFQ SDILGTRVER PEVREVTALG AAYLAGLAVG DATA SEQUENCE FWQNLDELQE KAVIEREFRP GIETTERNYR YAGWKKAVKR AMAWEEHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.565 176.600 -0.058 0.000 0.988 3 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 3 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 4 K N -0.065 120.207 120.400 -0.214 0.000 2.425 4 K HA 0.254 4.573 4.320 -0.002 0.000 0.201 4 K C -0.766 175.505 176.600 -0.549 0.000 1.128 4 K CA 0.213 56.240 56.287 -0.434 0.000 1.000 4 K CB 0.636 32.685 32.500 -0.751 0.000 0.961 4 K HN -0.030 nan 8.250 nan 0.000 0.555 5 Y N -0.405 119.906 120.300 0.019 0.000 2.605 5 Y HA 0.443 4.992 4.550 -0.002 0.000 0.343 5 Y C -0.405 175.241 175.900 -0.423 0.000 1.036 5 Y CA -1.603 56.396 58.100 -0.169 0.000 1.065 5 Y CB 1.308 39.723 38.460 -0.076 0.000 1.288 5 Y HN -0.245 nan 8.280 nan 0.000 0.481 6 I N 1.752 122.191 120.570 -0.219 0.000 2.582 6 I HA 0.541 4.710 4.170 -0.002 0.000 0.292 6 I C -1.584 174.492 176.117 -0.068 0.000 1.066 6 I CA -0.990 60.134 61.300 -0.294 0.000 1.053 6 I CB 1.766 39.376 38.000 -0.651 0.000 1.241 6 I HN 0.383 nan 8.210 nan 0.000 0.421 7 V N 6.867 126.753 119.914 -0.047 0.000 2.459 7 V HA 0.751 4.870 4.120 -0.002 0.000 0.295 7 V C 0.212 176.308 176.094 0.002 0.000 1.029 7 V CA -0.559 61.730 62.300 -0.018 0.000 0.874 7 V CB 1.578 33.389 31.823 -0.020 0.000 0.985 7 V HN 0.866 nan 8.190 nan 0.000 0.438 8 A N 5.478 128.303 122.820 0.008 0.000 2.330 8 A HA 0.877 5.196 4.320 -0.002 0.000 0.327 8 A C -1.282 176.309 177.584 0.010 0.000 1.155 8 A CA -0.530 51.517 52.037 0.016 0.000 0.803 8 A CB 1.084 20.092 19.000 0.013 0.000 1.208 8 A HN 0.606 nan 8.150 nan 0.000 0.477 9 L N 1.962 123.196 121.223 0.019 0.000 2.307 9 L HA 0.562 4.901 4.340 -0.002 0.000 0.284 9 L C -0.727 176.160 176.870 0.029 0.000 1.023 9 L CA 0.069 54.922 54.840 0.020 0.000 0.810 9 L CB 1.518 43.592 42.059 0.025 0.000 1.231 9 L HN 0.711 nan 8.230 nan 0.000 0.423 10 D N 2.296 122.716 120.400 0.035 0.000 2.358 10 D HA 0.131 4.770 4.640 -0.002 0.000 0.253 10 D C -0.803 175.543 176.300 0.077 0.000 1.288 10 D CA -0.335 53.694 54.000 0.048 0.000 0.950 10 D CB 0.959 41.783 40.800 0.040 0.000 1.197 10 D HN 0.223 nan 8.370 nan 0.000 0.550 11 Q N 2.016 121.869 119.800 0.089 0.000 2.389 11 Q HA 0.464 4.803 4.340 -0.002 0.000 0.244 11 Q C 0.034 176.142 176.000 0.181 0.000 1.056 11 Q CA -0.288 55.592 55.803 0.129 0.000 0.908 11 Q CB 1.012 29.807 28.738 0.095 0.000 1.273 11 Q HN 0.594 nan 8.270 nan 0.000 0.471 12 G N 1.779 110.730 108.800 0.252 0.000 2.462 12 G HA2 0.274 4.233 3.960 -0.002 0.000 0.319 12 G HA3 0.274 4.233 3.960 -0.002 0.000 0.319 12 G C 0.719 175.867 174.900 0.414 0.000 1.171 12 G CA -0.353 44.905 45.100 0.263 0.000 0.920 12 G HN 0.564 nan 8.290 nan 0.000 0.499 13 T N 0.011 114.813 114.554 0.413 0.000 2.881 13 T HA -0.077 4.272 4.350 -0.002 0.000 0.270 13 T C 2.090 176.880 174.700 0.151 0.000 1.068 13 T CA 1.856 64.289 62.100 0.555 0.000 1.131 13 T CB -0.012 69.225 68.868 0.615 0.000 0.871 13 T HN 0.429 nan 8.240 nan 0.000 0.479 14 T N 0.888 115.386 114.554 -0.094 0.000 2.978 14 T HA 0.244 4.593 4.350 -0.002 0.000 0.248 14 T C 0.513 174.709 174.700 -0.839 0.000 1.018 14 T CA 0.188 61.984 62.100 -0.507 0.000 1.026 14 T CB 0.313 69.092 68.868 -0.148 0.000 1.032 14 T HN 0.519 nan 8.240 nan 0.000 0.485 15 S N -0.031 115.477 115.700 -0.320 0.000 2.596 15 S HA 0.673 5.142 4.470 -0.002 0.000 0.270 15 S C -1.279 173.506 174.600 0.309 0.000 1.155 15 S CA -0.864 57.291 58.200 -0.075 0.000 0.827 15 S CB 2.009 65.171 63.200 -0.063 0.000 1.130 15 S HN -0.006 nan 8.310 nan 0.000 0.467 16 S N 0.831 116.714 115.700 0.305 0.000 2.437 16 S HA 0.775 5.244 4.470 -0.002 0.000 0.305 16 S C -0.520 174.135 174.600 0.093 0.000 1.109 16 S CA -0.872 57.443 58.200 0.191 0.000 1.099 16 S CB 0.834 64.110 63.200 0.127 0.000 1.004 16 S HN 0.651 nan 8.310 nan 0.000 0.475 17 R N 1.139 121.679 120.500 0.066 0.000 2.888 17 R HA 0.899 5.238 4.340 -0.002 0.000 0.266 17 R C -1.071 175.238 176.300 0.015 0.000 1.020 17 R CA -0.686 55.433 56.100 0.033 0.000 0.963 17 R CB 1.526 31.846 30.300 0.033 0.000 1.197 17 R HN 0.703 nan 8.270 nan 0.000 0.481 18 A N 0.808 123.627 122.820 -0.002 0.000 2.408 18 A HA 0.663 4.982 4.320 -0.002 0.000 0.295 18 A C -1.349 176.224 177.584 -0.019 0.000 1.040 18 A CA -0.656 51.373 52.037 -0.013 0.000 0.707 18 A CB 1.361 20.344 19.000 -0.029 0.000 1.235 18 A HN 0.337 nan 8.150 nan 0.000 0.418 19 V N 1.879 121.783 119.914 -0.017 0.000 2.769 19 V HA 0.653 4.772 4.120 -0.002 0.000 0.312 19 V C -0.343 175.734 176.094 -0.028 0.000 1.061 19 V CA -0.688 61.600 62.300 -0.020 0.000 0.931 19 V CB 1.937 33.756 31.823 -0.008 0.000 1.010 19 V HN 0.705 nan 8.190 nan 0.000 0.433 20 V N 4.221 124.108 119.914 -0.045 0.000 2.448 20 V HA 0.592 4.711 4.120 -0.002 0.000 0.295 20 V C -0.271 175.814 176.094 -0.016 0.000 1.025 20 V CA -0.359 61.898 62.300 -0.072 0.000 0.859 20 V CB 1.474 33.184 31.823 -0.188 0.000 0.988 20 V HN 0.889 nan 8.190 nan 0.000 0.431 21 M N 4.157 123.789 119.600 0.053 0.000 2.535 21 M HA 0.546 5.025 4.480 -0.002 0.000 0.314 21 M C -0.638 175.850 176.300 0.313 0.000 1.153 21 M CA -0.349 55.055 55.300 0.173 0.000 0.924 21 M CB 2.014 34.742 32.600 0.213 0.000 1.710 21 M HN 0.908 nan 8.290 nan 0.000 0.451 22 D N -0.394 120.257 120.400 0.420 0.000 2.567 22 D HA 0.149 4.788 4.640 -0.002 0.000 0.275 22 D C 0.636 177.385 176.300 0.748 0.000 1.195 22 D CA -0.067 54.280 54.000 0.577 0.000 1.087 22 D CB 0.101 41.198 40.800 0.495 0.000 1.165 22 D HN 0.716 nan 8.370 nan 0.000 0.609 23 H N -1.349 118.108 119.070 0.645 0.000 2.489 23 H HA -0.023 4.532 4.556 -0.002 0.000 0.293 23 H C 0.236 175.862 175.328 0.497 0.000 1.066 23 H CA 1.619 57.850 56.048 0.305 0.000 1.305 23 H CB 0.134 29.738 29.762 -0.262 0.000 1.386 23 H HN 0.325 nan 8.280 nan 0.000 0.551 24 D N -0.326 120.298 120.400 0.374 0.000 2.342 24 D HA 0.212 4.851 4.640 -0.002 0.000 0.221 24 D C 0.501 176.958 176.300 0.263 0.000 1.101 24 D CA 0.681 54.843 54.000 0.271 0.000 0.837 24 D CB 0.345 41.273 40.800 0.212 0.000 0.938 24 D HN 0.486 nan 8.370 nan 0.000 0.508 25 A N 1.154 124.223 122.820 0.415 0.000 2.996 25 A HA -0.195 4.124 4.320 -0.002 0.000 0.257 25 A C -0.125 177.599 177.584 0.232 0.000 1.394 25 A CA 0.124 52.370 52.037 0.348 0.000 0.820 25 A CB -2.170 16.931 19.000 0.169 0.000 1.054 25 A HN 0.256 nan 8.150 nan 0.000 0.619 26 N N 0.294 119.134 118.700 0.233 0.000 2.509 26 N HA 0.543 5.282 4.740 -0.002 0.000 0.287 26 N C 0.161 175.748 175.510 0.129 0.000 1.121 26 N CA -0.391 52.753 53.050 0.157 0.000 0.977 26 N CB 0.639 39.211 38.487 0.141 0.000 1.167 26 N HN 0.392 nan 8.380 nan 0.000 0.476 27 I N 2.882 123.500 120.570 0.080 0.000 2.294 27 I HA 0.072 4.241 4.170 -0.002 0.000 0.295 27 I C 1.077 177.212 176.117 0.030 0.000 1.098 27 I CA -0.266 61.063 61.300 0.048 0.000 1.277 27 I CB 0.227 38.244 38.000 0.028 0.000 1.434 27 I HN 0.391 nan 8.210 nan 0.000 0.498 28 I N 4.173 124.749 120.570 0.011 0.000 2.406 28 I HA -0.086 4.083 4.170 -0.002 0.000 0.249 28 I C 1.186 177.278 176.117 -0.041 0.000 1.122 28 I CA 1.051 62.339 61.300 -0.021 0.000 1.431 28 I CB 0.033 37.976 38.000 -0.095 0.000 1.087 28 I HN 0.724 nan 8.210 nan 0.000 0.424 29 S N -1.005 114.665 115.700 -0.050 0.000 2.552 29 S HA 0.740 5.209 4.470 -0.002 0.000 0.272 29 S C -1.347 173.229 174.600 -0.041 0.000 1.150 29 S CA -0.632 57.537 58.200 -0.051 0.000 0.849 29 S CB 1.169 64.321 63.200 -0.080 0.000 1.113 29 S HN -0.191 nan 8.310 nan 0.000 0.458 30 V N 1.477 121.372 119.914 -0.032 0.000 2.969 30 V HA 0.863 4.982 4.120 -0.002 0.000 0.304 30 V C -0.385 175.696 176.094 -0.023 0.000 1.192 30 V CA -0.625 61.661 62.300 -0.024 0.000 0.962 30 V CB 1.695 33.511 31.823 -0.012 0.000 1.045 30 V HN 1.029 nan 8.190 nan 0.000 0.428 31 S N 2.286 117.973 115.700 -0.021 0.000 2.570 31 S HA 0.746 5.215 4.470 -0.002 0.000 0.286 31 S C -1.546 173.049 174.600 -0.009 0.000 1.099 31 S CA -0.454 57.735 58.200 -0.019 0.000 0.913 31 S CB 2.158 65.341 63.200 -0.029 0.000 1.085 31 S HN 0.757 nan 8.310 nan 0.000 0.480 32 Q N 2.105 121.902 119.800 -0.005 0.000 2.289 32 Q HA 0.476 4.815 4.340 -0.002 0.000 0.270 32 Q C -1.606 174.397 176.000 0.005 0.000 1.038 32 Q CA -0.477 55.329 55.803 0.005 0.000 0.812 32 Q CB 2.214 30.954 28.738 0.003 0.000 1.300 32 Q HN 0.817 nan 8.270 nan 0.000 0.427 33 R N 1.875 122.389 120.500 0.024 0.000 2.564 33 R HA 0.326 4.665 4.340 -0.002 0.000 0.284 33 R C -1.117 175.217 176.300 0.057 0.000 1.031 33 R CA -0.340 55.778 56.100 0.030 0.000 0.904 33 R CB 1.384 31.696 30.300 0.021 0.000 1.199 33 R HN 0.437 nan 8.270 nan 0.000 0.443 34 E N 4.309 124.513 120.200 0.006 0.000 2.249 34 E HA 0.265 4.614 4.350 -0.002 0.000 0.280 34 E C -0.959 175.632 176.600 -0.015 0.000 1.016 34 E CA -0.284 56.064 56.400 -0.087 0.000 0.830 34 E CB 1.299 30.936 29.700 -0.105 0.000 1.081 34 E HN 0.410 nan 8.360 nan 0.000 0.395 35 F N -1.054 118.856 119.950 -0.067 0.000 2.576 35 F HA 0.436 4.962 4.527 -0.001 0.000 0.313 35 F C 0.074 175.820 175.800 -0.091 0.000 1.078 35 F CA -1.540 56.409 58.000 -0.084 0.000 0.921 35 F CB 0.777 39.709 39.000 -0.113 0.000 1.232 35 F HN 0.258 nan 8.300 nan 0.000 0.459 36 E N 1.842 122.082 120.200 0.067 0.000 2.413 36 E HA 0.141 4.490 4.350 -0.002 0.000 0.263 36 E C -0.989 175.639 176.600 0.046 0.000 1.015 36 E CA -0.339 56.068 56.400 0.011 0.000 0.916 36 E CB 0.660 30.373 29.700 0.022 0.000 0.947 36 E HN 0.579 nan 8.360 nan 0.000 0.440 37 Q N 3.562 123.317 119.800 -0.075 0.000 2.307 37 Q HA 0.407 4.746 4.340 -0.002 0.000 0.262 37 Q C -0.475 175.235 176.000 -0.483 0.000 0.961 37 Q CA -0.480 55.201 55.803 -0.203 0.000 0.882 37 Q CB 1.489 30.034 28.738 -0.322 0.000 1.264 37 Q HN 0.559 nan 8.270 nan 0.000 0.446 38 I N 2.374 122.668 120.570 -0.461 0.000 2.441 38 I HA 0.280 4.449 4.170 -0.002 0.000 0.295 38 I C -0.940 174.875 176.117 -0.503 0.000 0.994 38 I CA -0.936 60.127 61.300 -0.396 0.000 1.144 38 I CB 1.066 38.976 38.000 -0.150 0.000 1.314 38 I HN 0.435 nan 8.210 nan 0.000 0.445 39 Y N 6.589 126.927 120.300 0.062 0.000 2.787 39 Y HA 0.284 4.834 4.550 -0.001 0.000 0.352 39 Y C -1.572 174.378 175.900 0.083 0.000 1.027 39 Y CA -2.300 55.845 58.100 0.075 0.000 1.219 39 Y CB -0.002 38.492 38.460 0.055 0.000 1.110 39 Y HN 0.459 nan 8.280 nan 0.000 0.614 40 P HA -0.215 nan 4.420 nan 0.000 0.216 40 P C -0.046 177.275 177.300 0.036 0.000 1.157 40 P CA 1.633 64.852 63.100 0.199 0.000 0.880 40 P CB 0.780 32.726 31.700 0.411 0.000 0.791 41 K N -1.718 118.637 120.400 -0.075 0.000 2.536 41 K HA 0.468 4.787 4.320 -0.002 0.000 0.269 41 K C -3.263 173.209 176.600 -0.215 0.000 0.965 41 K CA -2.406 53.675 56.287 -0.344 0.000 0.860 41 K CB 2.022 34.034 32.500 -0.813 0.000 1.423 41 K HN -0.305 nan 8.250 nan 0.000 0.438 42 P HA 0.077 nan 4.420 nan 0.000 0.261 42 P C 0.419 177.720 177.300 0.001 0.000 1.203 42 P CA 1.134 64.203 63.100 -0.053 0.000 0.767 42 P CB 0.534 32.212 31.700 -0.037 0.000 0.785 43 G N 1.376 110.247 108.800 0.119 0.000 2.231 43 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.206 43 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.206 43 G C -0.719 174.428 174.900 0.413 0.000 0.996 43 G CA -0.733 44.505 45.100 0.230 0.000 0.645 43 G HN 0.316 nan 8.290 nan 0.000 0.498 44 W N 0.516 121.812 121.300 -0.007 0.000 2.469 44 W HA 0.733 5.392 4.660 -0.002 0.000 0.320 44 W C -0.041 176.503 176.519 0.041 0.000 1.086 44 W CA -1.274 56.056 57.345 -0.026 0.000 1.211 44 W CB 1.676 31.126 29.460 -0.017 0.000 1.298 44 W HN 0.234 nan 8.180 nan 0.000 0.525 45 V N 2.744 122.715 119.914 0.094 0.000 2.569 45 V HA 0.375 4.494 4.120 -0.002 0.000 0.301 45 V C -0.399 175.573 176.094 -0.203 0.000 1.044 45 V CA -1.151 61.133 62.300 -0.027 0.000 0.874 45 V CB 1.486 33.240 31.823 -0.115 0.000 1.002 45 V HN 0.494 nan 8.190 nan 0.000 0.424 46 E N 2.394 122.477 120.200 -0.195 0.000 2.339 46 E HA 0.738 5.087 4.350 -0.002 0.000 0.262 46 E C -1.381 175.098 176.600 -0.201 0.000 0.934 46 E CA -0.863 55.403 56.400 -0.223 0.000 0.802 46 E CB 2.029 31.627 29.700 -0.170 0.000 1.275 46 E HN 0.731 nan 8.360 nan 0.000 0.427 47 H N -0.180 118.823 119.070 -0.112 0.000 2.946 47 H HA 0.282 4.837 4.556 -0.002 0.000 0.365 47 H C -1.298 173.955 175.328 -0.125 0.000 1.197 47 H CA -0.836 55.180 56.048 -0.053 0.000 1.131 47 H CB 1.674 31.446 29.762 0.017 0.000 1.849 47 H HN 0.416 nan 8.280 nan 0.000 0.555 48 D N 1.321 121.739 120.400 0.031 0.000 2.193 48 D HA 0.203 4.842 4.640 -0.002 0.000 0.244 48 D C -1.788 174.454 176.300 -0.097 0.000 1.064 48 D CA -2.196 51.769 54.000 -0.057 0.000 0.845 48 D CB 2.150 42.940 40.800 -0.017 0.000 1.148 48 D HN 0.087 nan 8.370 nan 0.000 0.464 49 P HA -0.084 nan 4.420 nan 0.000 0.219 49 P C 1.733 179.169 177.300 0.227 0.000 1.150 49 P CA 0.933 63.869 63.100 -0.273 0.000 0.814 49 P CB 0.247 31.365 31.700 -0.970 0.000 0.787 50 M N -0.419 119.305 119.600 0.205 0.000 2.132 50 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 50 M C 2.113 178.544 176.300 0.217 0.000 1.065 50 M CA 1.577 57.073 55.300 0.327 0.000 1.122 50 M CB -1.517 31.218 32.600 0.225 0.000 1.365 50 M HN 0.079 nan 8.290 nan 0.000 0.411 51 E N 0.404 120.654 120.200 0.084 0.000 2.110 51 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 51 E C 2.070 178.631 176.600 -0.065 0.000 0.988 51 E CA 0.808 57.221 56.400 0.023 0.000 0.804 51 E CB 0.061 29.773 29.700 0.021 0.000 0.745 51 E HN 0.447 nan 8.360 nan 0.000 0.458 52 I N 0.551 121.032 120.570 -0.148 0.000 2.163 52 I HA -0.287 3.882 4.170 -0.002 0.000 0.243 52 I C 2.446 178.588 176.117 0.043 0.000 1.085 52 I CA 1.246 62.389 61.300 -0.261 0.000 1.347 52 I CB -0.647 37.241 38.000 -0.188 0.000 1.044 52 I HN 0.448 nan 8.210 nan 0.000 0.408 53 W N 2.315 123.631 121.300 0.026 0.000 2.379 53 W HA -0.217 4.441 4.660 -0.003 0.000 0.307 53 W C 2.583 179.061 176.519 -0.069 0.000 1.200 53 W CA 1.509 58.819 57.345 -0.059 0.000 1.297 53 W CB -0.060 29.333 29.460 -0.112 0.000 1.140 53 W HN 0.111 nan 8.180 nan 0.000 0.507 54 A N 1.594 124.299 122.820 -0.191 0.000 1.849 54 A HA -0.348 3.971 4.320 -0.002 0.000 0.217 54 A C 2.029 179.462 177.584 -0.250 0.000 1.202 54 A CA 3.824 55.692 52.037 -0.282 0.000 0.629 54 A CB -1.694 17.245 19.000 -0.101 0.000 0.834 54 A HN 0.481 nan 8.150 nan 0.000 0.447 55 T N -2.407 112.072 114.554 -0.125 0.000 2.665 55 T HA -0.309 4.040 4.350 -0.002 0.000 0.268 55 T C 1.943 176.578 174.700 -0.107 0.000 1.035 55 T CA 1.989 64.050 62.100 -0.065 0.000 1.151 55 T CB -0.503 68.401 68.868 0.060 0.000 0.862 55 T HN 0.424 nan 8.240 nan 0.000 0.438 56 Q N 0.964 120.680 119.800 -0.139 0.000 2.167 56 Q HA 0.026 4.365 4.340 -0.002 0.000 0.202 56 Q C 2.531 178.377 176.000 -0.257 0.000 0.970 56 Q CA 1.641 57.360 55.803 -0.140 0.000 0.855 56 Q CB -0.641 28.047 28.738 -0.083 0.000 0.911 56 Q HN 0.600 nan 8.270 nan 0.000 0.438 57 S N -0.413 115.004 115.700 -0.472 0.000 2.355 57 S HA -0.131 4.338 4.470 -0.002 0.000 0.222 57 S C 1.912 176.321 174.600 -0.318 0.000 1.031 57 S CA 1.121 58.988 58.200 -0.556 0.000 0.993 57 S CB -0.357 62.261 63.200 -0.971 0.000 0.859 57 S HN 0.682 nan 8.310 nan 0.000 0.453 58 S N 1.895 117.433 115.700 -0.269 0.000 2.370 58 S HA -0.177 4.292 4.470 -0.002 0.000 0.226 58 S C 2.179 176.705 174.600 -0.123 0.000 1.033 58 S CA 1.750 59.849 58.200 -0.169 0.000 1.011 58 S CB -1.540 61.578 63.200 -0.137 0.000 0.852 58 S HN 0.759 nan 8.310 nan 0.000 0.457 59 T N 1.762 116.249 114.554 -0.112 0.000 2.652 59 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 59 T C 1.771 176.423 174.700 -0.079 0.000 1.039 59 T CA 1.260 63.314 62.100 -0.076 0.000 1.153 59 T CB -0.939 67.901 68.868 -0.048 0.000 0.863 59 T HN 0.268 nan 8.240 nan 0.000 0.428 60 L N 1.575 122.740 121.223 -0.096 0.000 2.013 60 L HA -0.016 4.323 4.340 -0.002 0.000 0.212 60 L C 2.580 179.403 176.870 -0.079 0.000 1.073 60 L CA 1.446 56.237 54.840 -0.082 0.000 0.753 60 L CB -1.131 40.868 42.059 -0.100 0.000 0.890 60 L HN 0.223 nan 8.230 nan 0.000 0.432 61 V N -0.172 119.686 119.914 -0.093 0.000 2.343 61 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 61 V C 2.667 178.721 176.094 -0.066 0.000 1.051 61 V CA 1.991 64.243 62.300 -0.079 0.000 1.036 61 V CB -0.578 31.191 31.823 -0.090 0.000 0.654 61 V HN 0.598 nan 8.190 nan 0.000 0.451 62 E N 0.233 120.392 120.200 -0.067 0.000 2.047 62 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 62 E C 2.167 178.735 176.600 -0.054 0.000 0.987 62 E CA 1.797 58.164 56.400 -0.056 0.000 0.799 62 E CB 0.006 29.675 29.700 -0.052 0.000 0.752 62 E HN 0.582 nan 8.360 nan 0.000 0.449 63 V N -0.457 119.422 119.914 -0.058 0.000 2.720 63 V HA -0.215 3.904 4.120 -0.002 0.000 0.256 63 V C 2.171 178.218 176.094 -0.077 0.000 1.082 63 V CA 1.260 63.522 62.300 -0.063 0.000 1.101 63 V CB -0.661 31.124 31.823 -0.063 0.000 0.693 63 V HN 0.176 nan 8.190 nan 0.000 0.479 64 L N -0.104 121.076 121.223 -0.072 0.000 2.130 64 L HA -0.027 4.312 4.340 -0.002 0.000 0.200 64 L C 2.866 179.699 176.870 -0.061 0.000 1.075 64 L CA 1.759 56.553 54.840 -0.077 0.000 0.768 64 L CB -0.938 41.086 42.059 -0.058 0.000 0.933 64 L HN 0.291 nan 8.230 nan 0.000 0.451 65 T N -0.266 114.259 114.554 -0.049 0.000 2.778 65 T HA -0.283 4.066 4.350 -0.002 0.000 0.269 65 T C 1.950 176.628 174.700 -0.037 0.000 1.050 65 T CA 1.693 63.770 62.100 -0.038 0.000 1.137 65 T CB -0.060 68.786 68.868 -0.037 0.000 0.860 65 T HN 0.161 nan 8.240 nan 0.000 0.468 66 K N -0.132 120.242 120.400 -0.044 0.000 2.097 66 K HA 0.067 4.386 4.320 -0.002 0.000 0.205 66 K C 1.997 178.571 176.600 -0.043 0.000 1.050 66 K CA 1.230 57.493 56.287 -0.041 0.000 0.938 66 K CB -0.195 32.279 32.500 -0.043 0.000 0.718 66 K HN 0.343 nan 8.250 nan 0.000 0.442 67 A N 0.423 123.207 122.820 -0.061 0.000 2.308 67 A HA 0.054 4.373 4.320 -0.002 0.000 0.217 67 A C -0.152 177.402 177.584 -0.050 0.000 1.216 67 A CA 0.489 52.486 52.037 -0.067 0.000 0.864 67 A CB 0.210 19.143 19.000 -0.112 0.000 0.902 67 A HN 0.529 nan 8.150 nan 0.000 0.499 68 D N -0.553 119.825 120.400 -0.038 0.000 2.737 68 D HA -0.117 4.522 4.640 -0.002 0.000 0.243 68 D C -0.570 175.728 176.300 -0.003 0.000 1.109 68 D CA 0.584 54.575 54.000 -0.015 0.000 0.702 68 D CB -1.400 39.398 40.800 -0.003 0.000 1.068 68 D HN 0.396 nan 8.370 nan 0.000 0.432 69 I N 0.594 121.150 120.570 -0.023 0.000 2.441 69 I HA 0.280 4.449 4.170 -0.002 0.000 0.295 69 I C 0.718 176.844 176.117 0.016 0.000 0.994 69 I CA -0.796 60.505 61.300 0.003 0.000 1.144 69 I CB 1.881 39.833 38.000 -0.079 0.000 1.314 69 I HN -0.032 nan 8.210 nan 0.000 0.445 70 S N 2.828 118.560 115.700 0.053 0.000 2.586 70 S HA 0.127 4.596 4.470 -0.002 0.000 0.274 70 S C 1.278 175.904 174.600 0.043 0.000 1.281 70 S CA -0.642 57.581 58.200 0.039 0.000 1.035 70 S CB 1.578 64.804 63.200 0.043 0.000 0.962 70 S HN 0.792 nan 8.310 nan 0.000 0.512 71 S N 1.483 117.195 115.700 0.021 0.000 2.387 71 S HA -0.233 4.236 4.470 -0.002 0.000 0.230 71 S C 1.137 175.753 174.600 0.027 0.000 1.035 71 S CA 1.572 59.782 58.200 0.017 0.000 1.014 71 S CB -0.756 62.447 63.200 0.004 0.000 0.836 71 S HN 0.878 nan 8.310 nan 0.000 0.466 72 D N 1.445 121.861 120.400 0.027 0.000 2.378 72 D HA -0.114 4.525 4.640 -0.002 0.000 0.227 72 D C 1.123 177.443 176.300 0.033 0.000 1.012 72 D CA 0.431 54.445 54.000 0.023 0.000 0.905 72 D CB -0.367 40.441 40.800 0.013 0.000 0.895 72 D HN 0.757 nan 8.370 nan 0.000 0.532 73 Q N 0.351 120.195 119.800 0.072 0.000 2.179 73 Q HA 0.293 4.632 4.340 -0.002 0.000 0.213 73 Q C -0.018 176.042 176.000 0.098 0.000 0.833 73 Q CA -0.209 55.642 55.803 0.081 0.000 0.990 73 Q CB 0.613 29.423 28.738 0.120 0.000 1.132 73 Q HN 0.201 nan 8.270 nan 0.000 0.493 74 I N 1.197 121.816 120.570 0.083 0.000 2.307 74 I HA 0.225 4.394 4.170 -0.002 0.000 0.289 74 I C 1.003 177.114 176.117 -0.010 0.000 1.021 74 I CA -0.306 61.028 61.300 0.056 0.000 1.224 74 I CB 1.545 39.572 38.000 0.046 0.000 1.376 74 I HN 0.078 nan 8.210 nan 0.000 0.470 75 A N 5.121 127.904 122.820 -0.062 0.000 1.865 75 A HA 0.309 4.628 4.320 -0.002 0.000 0.217 75 A C 1.202 178.751 177.584 -0.057 0.000 1.191 75 A CA 1.874 53.877 52.037 -0.057 0.000 0.623 75 A CB -0.162 18.784 19.000 -0.089 0.000 0.826 75 A HN 0.799 nan 8.150 nan 0.000 0.444 76 A N -2.440 120.325 122.820 -0.092 0.000 2.515 76 A HA 0.710 5.029 4.320 -0.002 0.000 0.299 76 A C -1.297 176.264 177.584 -0.038 0.000 1.179 76 A CA -0.463 51.545 52.037 -0.049 0.000 0.656 76 A CB 0.478 19.455 19.000 -0.037 0.000 1.306 76 A HN 0.315 nan 8.150 nan 0.000 0.459 77 I N 0.507 121.074 120.570 -0.004 0.000 2.499 77 I HA 0.541 4.710 4.170 -0.002 0.000 0.288 77 I C 0.428 176.570 176.117 0.041 0.000 1.048 77 I CA -0.527 60.781 61.300 0.014 0.000 1.062 77 I CB 2.134 40.147 38.000 0.022 0.000 1.238 77 I HN 0.837 nan 8.210 nan 0.000 0.426 78 G N 6.435 115.263 108.800 0.047 0.000 2.434 78 G HA2 0.816 4.775 3.960 -0.002 0.000 0.330 78 G HA3 0.816 4.775 3.960 -0.002 0.000 0.330 78 G C -0.989 173.946 174.900 0.058 0.000 1.155 78 G CA -0.444 44.698 45.100 0.069 0.000 0.917 78 G HN 0.478 nan 8.290 nan 0.000 0.493 79 I N 0.978 121.585 120.570 0.061 0.000 2.478 79 I HA 0.342 4.511 4.170 -0.002 0.000 0.287 79 I C -0.438 175.693 176.117 0.024 0.000 1.042 79 I CA -0.528 60.797 61.300 0.043 0.000 1.067 79 I CB 2.618 40.645 38.000 0.044 0.000 1.233 79 I HN 0.476 nan 8.210 nan 0.000 0.431 80 T N 3.267 117.833 114.554 0.021 0.000 2.863 80 T HA 0.694 5.043 4.350 -0.002 0.000 0.285 80 T C -0.743 173.968 174.700 0.018 0.000 1.009 80 T CA -1.019 61.086 62.100 0.008 0.000 0.989 80 T CB 1.904 70.775 68.868 0.005 0.000 1.004 80 T HN 0.766 nan 8.240 nan 0.000 0.455 81 N N 0.101 118.805 118.700 0.006 0.000 2.927 81 N HA 0.361 5.100 4.740 -0.002 0.000 0.248 81 N C -1.459 174.053 175.510 0.003 0.000 1.443 81 N CA -1.395 51.673 53.050 0.031 0.000 0.870 81 N CB 1.034 39.545 38.487 0.039 0.000 1.444 81 N HN 0.661 nan 8.380 nan 0.000 0.519 82 Q N 0.017 119.852 119.800 0.059 0.000 2.289 82 Q HA 0.218 4.557 4.340 -0.002 0.000 0.273 82 Q C 0.131 176.121 176.000 -0.015 0.000 1.029 82 Q CA -0.310 55.510 55.803 0.029 0.000 0.896 82 Q CB 0.956 29.855 28.738 0.269 0.000 1.182 82 Q HN 0.509 nan 8.270 nan 0.000 0.385 83 R N 1.857 122.244 120.500 -0.188 0.000 2.293 83 R HA -0.156 4.183 4.340 -0.002 0.000 0.219 83 R C 0.303 176.590 176.300 -0.022 0.000 1.091 83 R CA 1.104 57.116 56.100 -0.146 0.000 1.004 83 R CB 0.082 30.254 30.300 -0.213 0.000 0.865 83 R HN 0.670 nan 8.270 nan 0.000 0.469 84 E N -1.228 119.043 120.200 0.118 0.000 2.633 84 E HA 0.076 4.425 4.350 -0.002 0.000 0.222 84 E C -0.597 176.140 176.600 0.228 0.000 0.899 84 E CA 0.049 56.554 56.400 0.175 0.000 1.292 84 E CB 1.074 30.889 29.700 0.192 0.000 1.257 84 E HN 0.010 nan 8.360 nan 0.000 0.626 85 T N 1.446 116.160 114.554 0.266 0.000 2.905 85 T HA 0.100 4.449 4.350 -0.002 0.000 0.299 85 T C 0.109 174.886 174.700 0.129 0.000 1.024 85 T CA 0.630 62.846 62.100 0.194 0.000 1.151 85 T CB 0.628 69.636 68.868 0.235 0.000 0.987 85 T HN -0.093 nan 8.240 nan 0.000 0.535 86 T N 4.440 119.065 114.554 0.118 0.000 2.797 86 T HA 0.613 4.962 4.350 -0.002 0.000 0.279 86 T C 0.032 174.784 174.700 0.086 0.000 0.991 86 T CA -0.604 61.598 62.100 0.169 0.000 0.979 86 T CB 0.558 69.597 68.868 0.286 0.000 0.943 86 T HN 0.430 nan 8.240 nan 0.000 0.444 87 I N 2.347 122.945 120.570 0.047 0.000 2.545 87 I HA 0.576 4.745 4.170 -0.002 0.000 0.292 87 I C -0.870 175.400 176.117 0.255 0.000 1.040 87 I CA -1.249 60.076 61.300 0.041 0.000 1.068 87 I CB 2.233 40.070 38.000 -0.271 0.000 1.251 87 I HN 0.234 nan 8.210 nan 0.000 0.424 88 V N 5.457 125.508 119.914 0.228 0.000 2.380 88 V HA 0.408 4.527 4.120 -0.002 0.000 0.286 88 V C -0.964 175.206 176.094 0.126 0.000 1.015 88 V CA -0.380 61.975 62.300 0.091 0.000 0.834 88 V CB 1.063 32.931 31.823 0.076 0.000 1.009 88 V HN 0.854 nan 8.190 nan 0.000 0.428 89 W N 2.421 123.621 121.300 -0.166 0.000 2.929 89 W HA 0.772 5.431 4.660 -0.002 0.000 0.345 89 W C -0.351 176.087 176.519 -0.136 0.000 1.151 89 W CA -1.114 56.139 57.345 -0.153 0.000 1.111 89 W CB 0.793 30.143 29.460 -0.183 0.000 1.449 89 W HN 0.353 nan 8.180 nan 0.000 0.572 90 E N 1.687 121.903 120.200 0.027 0.000 2.324 90 E HA -0.032 4.317 4.350 -0.002 0.000 0.271 90 E C 1.015 177.636 176.600 0.034 0.000 1.028 90 E CA -0.094 56.295 56.400 -0.018 0.000 0.890 90 E CB 1.517 31.274 29.700 0.094 0.000 1.004 90 E HN 0.544 nan 8.360 nan 0.000 0.431 91 K N 4.360 124.704 120.400 -0.092 0.000 2.057 91 K HA -0.233 4.086 4.320 -0.002 0.000 0.207 91 K C 1.916 178.703 176.600 0.312 0.000 1.049 91 K CA 1.790 58.119 56.287 0.070 0.000 0.931 91 K CB 0.094 32.588 32.500 -0.011 0.000 0.714 91 K HN 0.597 nan 8.250 nan 0.000 0.440 92 E N 0.032 120.336 120.200 0.175 0.000 2.023 92 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 92 E C 1.501 178.218 176.600 0.195 0.000 1.003 92 E CA 2.081 58.575 56.400 0.158 0.000 0.809 92 E CB -0.454 29.299 29.700 0.088 0.000 0.755 92 E HN 0.440 nan 8.360 nan 0.000 0.449 93 T N -3.748 110.928 114.554 0.202 0.000 3.086 93 T HA 0.360 4.709 4.350 -0.002 0.000 0.250 93 T C 1.388 176.261 174.700 0.288 0.000 1.074 93 T CA 0.510 62.730 62.100 0.200 0.000 0.988 93 T CB 0.401 69.358 68.868 0.148 0.000 0.988 93 T HN 0.526 nan 8.240 nan 0.000 0.530 94 G N 2.191 111.271 108.800 0.466 0.000 2.168 94 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.257 94 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.257 94 G C -0.130 174.994 174.900 0.372 0.000 0.997 94 G CA 0.521 45.977 45.100 0.593 0.000 0.708 94 G HN 1.016 nan 8.290 nan 0.000 0.520 95 K N -0.234 120.360 120.400 0.324 0.000 2.164 95 K HA 0.791 5.110 4.320 -0.002 0.000 0.258 95 K C -2.941 173.810 176.600 0.252 0.000 0.951 95 K CA -2.580 53.854 56.287 0.245 0.000 0.844 95 K CB 2.341 34.945 32.500 0.173 0.000 1.099 95 K HN 0.009 nan 8.250 nan 0.000 0.435 96 P HA 0.109 nan 4.420 nan 0.000 0.279 96 P C 0.225 177.593 177.300 0.113 0.000 1.239 96 P CA -0.578 62.584 63.100 0.104 0.000 0.789 96 P CB 0.596 32.237 31.700 -0.098 0.000 0.933 97 I N -0.223 120.428 120.570 0.134 0.000 2.876 97 I HA 0.173 4.342 4.170 -0.002 0.000 0.264 97 I C 0.195 176.450 176.117 0.231 0.000 1.204 97 I CA 1.067 62.453 61.300 0.144 0.000 1.485 97 I CB -0.208 37.852 38.000 0.101 0.000 1.103 97 I HN 0.132 nan 8.210 nan 0.000 0.446 98 Y N 0.582 120.919 120.300 0.061 0.000 2.689 98 Y HA 0.492 5.041 4.550 -0.002 0.000 0.333 98 Y C -0.815 175.096 175.900 0.019 0.000 1.190 98 Y CA -1.684 56.462 58.100 0.076 0.000 1.063 98 Y CB 1.000 39.545 38.460 0.141 0.000 1.294 98 Y HN -0.120 nan 8.280 nan 0.000 0.466 99 N N 0.980 119.321 118.700 -0.599 0.000 2.445 99 N HA 0.528 5.267 4.740 -0.002 0.000 0.264 99 N C -0.932 174.414 175.510 -0.275 0.000 1.227 99 N CA 0.152 52.936 53.050 -0.443 0.000 0.963 99 N CB 1.130 39.291 38.487 -0.543 0.000 1.188 99 N HN 0.748 nan 8.380 nan 0.000 0.491 100 A N 1.351 124.045 122.820 -0.211 0.000 2.524 100 A HA 0.175 4.494 4.320 -0.002 0.000 0.250 100 A C 0.438 177.947 177.584 -0.124 0.000 1.078 100 A CA 0.049 52.007 52.037 -0.131 0.000 0.761 100 A CB -0.515 18.413 19.000 -0.120 0.000 1.012 100 A HN 0.575 nan 8.150 nan 0.000 0.500 101 I N 4.082 124.614 120.570 -0.062 0.000 2.325 101 I HA 0.134 4.303 4.170 -0.002 0.000 0.291 101 I C 0.167 176.202 176.117 -0.137 0.000 1.019 101 I CA -0.394 60.831 61.300 -0.125 0.000 1.302 101 I CB 1.105 39.036 38.000 -0.115 0.000 1.401 101 I HN 0.327 nan 8.210 nan 0.000 0.485 102 V N 6.580 126.342 119.914 -0.253 0.000 3.185 102 V HA -0.025 4.095 4.120 -0.002 0.000 0.305 102 V C 1.215 177.213 176.094 -0.161 0.000 1.090 102 V CA -0.312 61.817 62.300 -0.285 0.000 1.107 102 V CB 1.006 32.447 31.823 -0.635 0.000 1.061 102 V HN 0.902 nan 8.190 nan 0.000 0.480 103 W N 0.926 122.204 121.300 -0.037 0.000 2.468 103 W HA -0.120 4.539 4.660 -0.002 0.000 0.262 103 W C 1.190 177.619 176.519 -0.151 0.000 1.241 103 W CA 0.704 58.074 57.345 0.042 0.000 1.232 103 W CB -0.700 28.905 29.460 0.242 0.000 1.124 103 W HN 0.651 nan 8.180 nan 0.000 0.597 104 Q N 0.354 119.768 119.800 -0.644 0.000 2.339 104 Q HA 0.019 4.358 4.340 -0.002 0.000 0.205 104 Q C 1.225 176.993 176.000 -0.387 0.000 0.925 104 Q CA 0.233 55.612 55.803 -0.706 0.000 0.898 104 Q CB 0.175 28.392 28.738 -0.868 0.000 1.013 104 Q HN 0.096 nan 8.270 nan 0.000 0.504 105 C N 2.084 121.185 119.300 -0.331 0.000 2.431 105 C HA -0.072 4.387 4.460 -0.002 0.000 0.397 105 C C 1.394 176.236 174.990 -0.247 0.000 1.436 105 C CA 0.235 59.088 59.018 -0.275 0.000 1.596 105 C CB -0.073 27.448 27.740 -0.364 0.000 2.550 105 C HN 0.393 nan 8.230 nan 0.000 0.596 106 R N 4.069 124.463 120.500 -0.177 0.000 2.397 106 R HA 0.048 4.387 4.340 -0.002 0.000 0.241 106 R C 2.286 178.494 176.300 -0.154 0.000 0.914 106 R CA -0.038 55.998 56.100 -0.108 0.000 1.071 106 R CB -0.406 29.904 30.300 0.017 0.000 1.116 106 R HN 0.862 nan 8.270 nan 0.000 0.524 107 R N 1.215 121.458 120.500 -0.429 0.000 2.154 107 R HA -0.118 4.221 4.340 -0.002 0.000 0.248 107 R C 0.780 176.928 176.300 -0.252 0.000 1.155 107 R CA 2.138 57.931 56.100 -0.512 0.000 0.979 107 R CB -0.923 28.476 30.300 -1.501 0.000 0.869 107 R HN 0.037 nan 8.270 nan 0.000 0.452 108 T N -2.461 111.943 114.554 -0.249 0.000 3.317 108 T HA 0.410 4.759 4.350 -0.002 0.000 0.250 108 T C 1.732 176.408 174.700 -0.039 0.000 1.106 108 T CA 0.320 62.362 62.100 -0.097 0.000 0.986 108 T CB 0.456 69.265 68.868 -0.098 0.000 1.010 108 T HN 0.353 nan 8.240 nan 0.000 0.560 109 A N 2.241 125.039 122.820 -0.038 0.000 1.908 109 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 109 A C 2.335 179.944 177.584 0.041 0.000 1.181 109 A CA 1.791 53.801 52.037 -0.045 0.000 0.627 109 A CB -0.731 18.194 19.000 -0.126 0.000 0.818 109 A HN 0.737 nan 8.150 nan 0.000 0.445 110 E N -0.018 120.223 120.200 0.068 0.000 2.031 110 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 110 E C 1.893 178.312 176.600 -0.302 0.000 0.994 110 E CA 1.475 57.867 56.400 -0.014 0.000 0.800 110 E CB -0.362 29.366 29.700 0.047 0.000 0.752 110 E HN 0.614 nan 8.360 nan 0.000 0.447 111 I N 1.237 121.691 120.570 -0.194 0.000 2.151 111 I HA -0.417 3.752 4.170 -0.002 0.000 0.243 111 I C 2.693 178.755 176.117 -0.090 0.000 1.080 111 I CA 1.463 62.657 61.300 -0.177 0.000 1.339 111 I CB -0.461 37.544 38.000 0.007 0.000 1.039 111 I HN 0.435 nan 8.210 nan 0.000 0.409 112 C N 0.406 119.694 119.300 -0.020 0.000 2.413 112 C HA -0.131 4.328 4.460 -0.002 0.000 0.276 112 C C 2.627 177.666 174.990 0.081 0.000 1.248 112 C CA 0.354 59.398 59.018 0.043 0.000 1.742 112 C CB -1.186 26.584 27.740 0.051 0.000 2.017 112 C HN 0.501 nan 8.230 nan 0.000 0.481 113 E N 0.994 121.239 120.200 0.075 0.000 2.070 113 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 113 E C 1.813 178.596 176.600 0.305 0.000 1.004 113 E CA 1.655 58.167 56.400 0.187 0.000 0.805 113 E CB -0.726 29.118 29.700 0.240 0.000 0.744 113 E HN 0.710 nan 8.360 nan 0.000 0.451 114 H N 0.542 119.679 119.070 0.112 0.000 2.265 114 H HA -0.134 4.421 4.556 -0.002 0.000 0.295 114 H C 2.247 177.618 175.328 0.072 0.000 1.084 114 H CA 1.123 57.222 56.048 0.085 0.000 1.261 114 H CB -0.766 29.042 29.762 0.077 0.000 1.360 114 H HN 0.055 nan 8.280 nan 0.000 0.487 115 L N 0.894 122.252 121.223 0.224 0.000 2.013 115 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 115 L C 2.435 179.378 176.870 0.121 0.000 1.073 115 L CA 1.609 56.535 54.840 0.143 0.000 0.753 115 L CB -0.817 41.315 42.059 0.122 0.000 0.890 115 L HN 0.154 nan 8.230 nan 0.000 0.432 116 K N -0.749 119.731 120.400 0.132 0.000 2.015 116 K HA -0.206 4.113 4.320 -0.002 0.000 0.216 116 K C 2.227 178.888 176.600 0.102 0.000 1.052 116 K CA 1.683 58.041 56.287 0.117 0.000 0.937 116 K CB -0.154 32.426 32.500 0.134 0.000 0.719 116 K HN 0.245 nan 8.250 nan 0.000 0.446 117 R N 0.804 121.373 120.500 0.115 0.000 2.096 117 R HA -0.144 4.195 4.340 -0.002 0.000 0.240 117 R C 1.274 177.610 176.300 0.058 0.000 1.139 117 R CA 1.524 57.675 56.100 0.085 0.000 0.952 117 R CB -0.746 29.604 30.300 0.082 0.000 0.854 117 R HN 0.305 nan 8.270 nan 0.000 0.436 118 D N -0.050 120.386 120.400 0.061 0.000 2.358 118 D HA 0.053 4.692 4.640 -0.002 0.000 0.241 118 D C 1.086 177.408 176.300 0.035 0.000 1.094 118 D CA 0.918 54.940 54.000 0.037 0.000 0.907 118 D CB -0.244 40.573 40.800 0.029 0.000 0.893 118 D HN 0.513 nan 8.370 nan 0.000 0.528 119 G N 0.650 109.480 108.800 0.049 0.000 2.180 119 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.263 119 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.263 119 G C 1.157 176.093 174.900 0.060 0.000 0.989 119 G CA 0.554 45.684 45.100 0.049 0.000 0.692 119 G HN 0.449 nan 8.290 nan 0.000 0.526 120 L N 0.003 121.265 121.223 0.066 0.000 2.261 120 L HA -0.040 4.299 4.340 -0.002 0.000 0.216 120 L C 2.583 179.525 176.870 0.120 0.000 1.114 120 L CA 2.061 56.953 54.840 0.087 0.000 0.777 120 L CB -0.326 41.782 42.059 0.082 0.000 0.910 120 L HN 0.603 nan 8.230 nan 0.000 0.440 121 E N 0.706 120.962 120.200 0.094 0.000 2.136 121 E HA -0.315 4.034 4.350 -0.002 0.000 0.208 121 E C 1.606 178.250 176.600 0.074 0.000 1.035 121 E CA 2.224 58.671 56.400 0.078 0.000 0.838 121 E CB -0.111 29.629 29.700 0.067 0.000 0.748 121 E HN 0.498 nan 8.360 nan 0.000 0.459 122 D N -0.774 119.676 120.400 0.083 0.000 2.084 122 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 122 D C 1.838 178.182 176.300 0.075 0.000 0.985 122 D CA 1.331 55.372 54.000 0.067 0.000 0.826 122 D CB -0.618 40.218 40.800 0.060 0.000 0.978 122 D HN 0.288 nan 8.370 nan 0.000 0.456 123 Y N 1.714 122.013 120.300 -0.002 0.000 2.053 123 Y HA -0.276 4.273 4.550 -0.002 0.000 0.277 123 Y C 2.442 178.340 175.900 -0.004 0.000 1.159 123 Y CA 1.461 59.559 58.100 -0.004 0.000 1.125 123 Y CB -0.577 37.884 38.460 0.001 0.000 0.969 123 Y HN -0.142 nan 8.280 nan 0.000 0.492 124 I N -0.002 120.648 120.570 0.134 0.000 2.113 124 I HA -0.415 3.754 4.170 -0.002 0.000 0.242 124 I C 2.791 178.873 176.117 -0.057 0.000 1.064 124 I CA 2.093 63.414 61.300 0.035 0.000 1.320 124 I CB -0.567 37.469 38.000 0.060 0.000 1.028 124 I HN 0.168 nan 8.210 nan 0.000 0.406 125 R N 0.063 120.540 120.500 -0.038 0.000 2.070 125 R HA -0.185 4.154 4.340 -0.002 0.000 0.233 125 R C 2.566 178.823 176.300 -0.071 0.000 1.137 125 R CA 2.018 58.083 56.100 -0.058 0.000 0.945 125 R CB -0.346 29.935 30.300 -0.031 0.000 0.845 125 R HN 0.248 nan 8.270 nan 0.000 0.430 126 S N 0.075 115.724 115.700 -0.087 0.000 2.359 126 S HA -0.124 4.345 4.470 -0.002 0.000 0.224 126 S C 1.486 176.004 174.600 -0.137 0.000 1.035 126 S CA 1.795 59.924 58.200 -0.118 0.000 1.018 126 S CB -0.220 62.896 63.200 -0.140 0.000 0.876 126 S HN 0.499 nan 8.310 nan 0.000 0.448 127 N N -0.577 117.973 118.700 -0.250 0.000 2.305 127 N HA -0.035 4.704 4.740 -0.002 0.000 0.179 127 N C 1.832 177.296 175.510 -0.075 0.000 1.019 127 N CA 1.476 54.397 53.050 -0.215 0.000 0.869 127 N CB -0.103 38.042 38.487 -0.570 0.000 1.000 127 N HN 0.523 nan 8.380 nan 0.000 0.431 128 T N -2.785 111.703 114.554 -0.110 0.000 3.054 128 T HA 0.235 4.584 4.350 -0.002 0.000 0.259 128 T C 1.633 176.266 174.700 -0.111 0.000 1.092 128 T CA 0.728 62.771 62.100 -0.094 0.000 1.121 128 T CB 0.286 69.078 68.868 -0.127 0.000 0.912 128 T HN 0.285 nan 8.240 nan 0.000 0.489 129 G N 1.181 109.926 108.800 -0.092 0.000 2.184 129 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.264 129 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.264 129 G C 0.228 175.035 174.900 -0.155 0.000 0.975 129 G CA 0.577 45.630 45.100 -0.079 0.000 0.642 129 G HN 0.573 nan 8.290 nan 0.000 0.536 130 L N -1.432 119.638 121.223 -0.255 0.000 2.928 130 L HA 0.830 5.169 4.340 -0.002 0.000 0.162 130 L C 1.029 177.749 176.870 -0.250 0.000 1.540 130 L CA -0.583 53.992 54.840 -0.441 0.000 1.836 130 L CB 0.283 41.854 42.059 -0.812 0.000 2.626 130 L HN 0.096 nan 8.230 nan 0.000 0.549 131 V N -0.612 119.193 119.914 -0.182 0.000 3.204 131 V HA 0.275 4.394 4.120 -0.002 0.000 0.298 131 V C -0.909 175.250 176.094 0.108 0.000 1.328 131 V CA -0.611 61.631 62.300 -0.096 0.000 1.035 131 V CB 2.496 34.088 31.823 -0.385 0.000 1.095 131 V HN 0.359 nan 8.190 nan 0.000 0.442 132 I N 4.193 124.796 120.570 0.056 0.000 2.293 132 I HA 0.308 4.477 4.170 -0.002 0.000 0.299 132 I C -0.163 176.018 176.117 0.106 0.000 1.153 132 I CA 0.691 62.060 61.300 0.116 0.000 1.302 132 I CB -0.164 37.894 38.000 0.095 0.000 1.460 132 I HN 0.467 nan 8.210 nan 0.000 0.552 133 D N 7.239 127.719 120.400 0.133 0.000 2.645 133 D HA 0.306 4.945 4.640 -0.002 0.000 0.228 133 D C -2.296 174.000 176.300 -0.007 0.000 1.148 133 D CA -1.765 52.271 54.000 0.061 0.000 0.860 133 D CB 3.369 44.214 40.800 0.076 0.000 1.548 133 D HN -0.006 nan 8.370 nan 0.000 0.460 134 P HA -0.048 nan 4.420 nan 0.000 0.239 134 P C 0.892 178.168 177.300 -0.041 0.000 1.184 134 P CA 0.399 63.480 63.100 -0.032 0.000 0.760 134 P CB -0.096 31.565 31.700 -0.065 0.000 0.884 135 Y N 0.690 120.799 120.300 -0.318 0.000 2.220 135 Y HA -0.008 4.541 4.550 -0.002 0.000 0.291 135 Y C 0.633 176.351 175.900 -0.304 0.000 1.129 135 Y CA -0.297 57.558 58.100 -0.408 0.000 1.161 135 Y CB -1.123 37.013 38.460 -0.541 0.000 0.997 135 Y HN -0.242 nan 8.280 nan 0.000 0.522 136 F N 0.529 120.510 119.950 0.051 0.000 2.490 136 F HA 0.146 4.672 4.527 -0.002 0.000 0.336 136 F C 1.963 177.778 175.800 0.026 0.000 1.178 136 F CA 0.273 58.242 58.000 -0.053 0.000 1.301 136 F CB 0.102 39.056 39.000 -0.077 0.000 1.175 136 F HN -0.163 nan 8.300 nan 0.000 0.593 137 S N 0.627 116.480 115.700 0.255 0.000 2.402 137 S HA -0.080 4.389 4.470 -0.002 0.000 0.229 137 S C 2.346 177.018 174.600 0.120 0.000 1.021 137 S CA 0.689 59.011 58.200 0.203 0.000 0.974 137 S CB -1.050 62.339 63.200 0.315 0.000 0.800 137 S HN 0.900 nan 8.310 nan 0.000 0.484 138 G N 2.936 111.798 108.800 0.104 0.000 2.681 138 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.220 138 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.220 138 G C 1.710 176.629 174.900 0.032 0.000 1.210 138 G CA 2.544 47.663 45.100 0.032 0.000 0.783 138 G HN 0.656 nan 8.290 nan 0.000 0.609 139 T N 0.441 115.040 114.554 0.075 0.000 2.699 139 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 139 T C 2.147 176.897 174.700 0.082 0.000 1.036 139 T CA 1.910 64.053 62.100 0.072 0.000 1.147 139 T CB -0.401 68.503 68.868 0.060 0.000 0.862 139 T HN 0.579 nan 8.240 nan 0.000 0.446 140 K N 1.330 121.763 120.400 0.055 0.000 2.032 140 K HA -0.049 4.270 4.320 -0.002 0.000 0.209 140 K C 2.382 179.059 176.600 0.129 0.000 1.048 140 K CA 1.452 57.770 56.287 0.052 0.000 0.927 140 K CB -1.058 31.445 32.500 0.004 0.000 0.712 140 K HN 0.280 nan 8.250 nan 0.000 0.441 141 V N 2.449 122.408 119.914 0.074 0.000 2.233 141 V HA -0.329 3.790 4.120 -0.002 0.000 0.247 141 V C 2.609 178.732 176.094 0.048 0.000 1.050 141 V CA 2.284 64.604 62.300 0.033 0.000 1.010 141 V CB -0.738 30.988 31.823 -0.162 0.000 0.637 141 V HN 0.415 nan 8.190 nan 0.000 0.444 142 K N -0.597 119.820 120.400 0.029 0.000 2.034 142 K HA -0.322 3.997 4.320 -0.002 0.000 0.214 142 K C 2.017 178.668 176.600 0.085 0.000 1.051 142 K CA 2.613 58.922 56.287 0.038 0.000 0.931 142 K CB -0.625 31.902 32.500 0.046 0.000 0.715 142 K HN 0.522 nan 8.250 nan 0.000 0.446 143 W N 1.555 122.824 121.300 -0.052 0.000 2.318 143 W HA -0.213 4.446 4.660 -0.002 0.000 0.313 143 W C 1.678 178.114 176.519 -0.138 0.000 1.221 143 W CA 2.164 59.415 57.345 -0.156 0.000 1.266 143 W CB -0.091 29.169 29.460 -0.335 0.000 1.150 143 W HN 0.097 nan 8.180 nan 0.000 0.496 144 I N -0.202 120.561 120.570 0.321 0.000 2.226 144 I HA -0.297 3.873 4.170 -0.002 0.000 0.245 144 I C 2.251 178.342 176.117 -0.044 0.000 1.100 144 I CA 0.819 62.215 61.300 0.160 0.000 1.374 144 I CB -1.195 36.926 38.000 0.202 0.000 1.057 144 I HN 0.049 nan 8.210 nan 0.000 0.413 145 L N 1.056 122.273 121.223 -0.010 0.000 1.989 145 L HA -0.252 4.087 4.340 -0.002 0.000 0.211 145 L C 2.280 179.085 176.870 -0.108 0.000 1.071 145 L CA 1.961 56.770 54.840 -0.053 0.000 0.749 145 L CB -1.282 40.749 42.059 -0.046 0.000 0.890 145 L HN 0.278 nan 8.230 nan 0.000 0.431 146 D N -1.509 118.833 120.400 -0.097 0.000 2.149 146 D HA -0.203 4.436 4.640 -0.002 0.000 0.198 146 D C 1.966 177.921 176.300 -0.576 0.000 0.990 146 D CA 1.418 55.259 54.000 -0.265 0.000 0.839 146 D CB -0.152 40.495 40.800 -0.255 0.000 0.948 146 D HN 0.482 nan 8.370 nan 0.000 0.460 147 H N -0.137 118.563 119.070 -0.617 0.000 2.436 147 H HA 0.088 4.643 4.556 -0.002 0.000 0.294 147 H C 0.583 175.692 175.328 -0.365 0.000 1.048 147 H CA 0.079 55.725 56.048 -0.670 0.000 1.353 147 H CB -0.205 28.740 29.762 -1.362 0.000 1.414 147 H HN -0.074 nan 8.280 nan 0.000 0.536 148 V N 2.389 122.189 119.914 -0.190 0.000 2.432 148 V HA 0.012 4.131 4.120 -0.002 0.000 0.271 148 V C 1.207 177.232 176.094 -0.114 0.000 1.046 148 V CA -0.396 61.839 62.300 -0.109 0.000 0.945 148 V CB 1.589 33.389 31.823 -0.039 0.000 0.992 148 V HN 0.385 nan 8.190 nan 0.000 0.471 149 E N 4.041 124.185 120.200 -0.093 0.000 2.020 149 E HA -0.219 4.130 4.350 -0.002 0.000 0.229 149 E C 1.295 177.847 176.600 -0.079 0.000 1.022 149 E CA 1.833 58.180 56.400 -0.088 0.000 0.903 149 E CB -0.036 29.620 29.700 -0.073 0.000 0.812 149 E HN 0.852 nan 8.360 nan 0.000 0.529 150 G N -0.107 108.659 108.800 -0.056 0.000 3.818 150 G HA2 0.271 4.230 3.960 -0.002 0.000 0.338 150 G HA3 0.271 4.230 3.960 -0.002 0.000 0.338 150 G C 0.387 175.260 174.900 -0.046 0.000 1.318 150 G CA 0.176 45.246 45.100 -0.049 0.000 1.242 150 G HN 0.238 nan 8.290 nan 0.000 0.493 151 S N 1.486 117.153 115.700 -0.055 0.000 2.748 151 S HA 0.084 4.553 4.470 -0.002 0.000 0.241 151 S C 1.968 176.531 174.600 -0.061 0.000 1.064 151 S CA -0.153 58.014 58.200 -0.055 0.000 0.892 151 S CB 0.053 63.220 63.200 -0.055 0.000 0.810 151 S HN 0.321 nan 8.310 nan 0.000 0.555 152 R N 1.932 122.393 120.500 -0.065 0.000 2.162 152 R HA -0.162 4.177 4.340 -0.002 0.000 0.245 152 R C 2.245 178.508 176.300 -0.061 0.000 1.129 152 R CA 2.316 58.377 56.100 -0.066 0.000 0.940 152 R CB -0.513 29.748 30.300 -0.065 0.000 0.875 152 R HN 0.528 nan 8.270 nan 0.000 0.437 153 E N 0.543 120.711 120.200 -0.053 0.000 2.041 153 E HA -0.305 4.044 4.350 -0.002 0.000 0.227 153 E C 1.876 178.447 176.600 -0.048 0.000 1.039 153 E CA 1.872 58.245 56.400 -0.046 0.000 0.904 153 E CB -0.746 28.931 29.700 -0.040 0.000 0.808 153 E HN 0.448 nan 8.360 nan 0.000 0.510 154 R N 1.034 121.506 120.500 -0.047 0.000 2.140 154 R HA -0.176 4.163 4.340 -0.002 0.000 0.250 154 R C 2.479 178.738 176.300 -0.069 0.000 1.150 154 R CA 1.626 57.695 56.100 -0.051 0.000 0.966 154 R CB -0.811 29.460 30.300 -0.049 0.000 0.869 154 R HN 0.318 nan 8.270 nan 0.000 0.445 155 A N 2.067 124.840 122.820 -0.078 0.000 1.859 155 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 155 A C 2.206 179.738 177.584 -0.086 0.000 1.198 155 A CA 1.603 53.581 52.037 -0.097 0.000 0.629 155 A CB -0.450 18.492 19.000 -0.097 0.000 0.830 155 A HN 0.210 nan 8.150 nan 0.000 0.446 156 R N 0.054 120.512 120.500 -0.070 0.000 2.115 156 R HA -0.210 4.129 4.340 -0.002 0.000 0.239 156 R C 2.039 178.308 176.300 -0.051 0.000 1.133 156 R CA 1.887 57.952 56.100 -0.059 0.000 0.935 156 R CB -0.976 29.295 30.300 -0.048 0.000 0.853 156 R HN 0.778 nan 8.270 nan 0.000 0.433 157 R N 1.241 121.713 120.500 -0.046 0.000 2.386 157 R HA 0.061 4.400 4.340 -0.002 0.000 0.216 157 R C 0.575 176.849 176.300 -0.043 0.000 1.119 157 R CA 0.769 56.846 56.100 -0.037 0.000 1.158 157 R CB -0.669 29.613 30.300 -0.030 0.000 1.057 157 R HN 0.373 nan 8.270 nan 0.000 0.489 158 G N 1.434 110.199 108.800 -0.058 0.000 2.341 158 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.292 158 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.292 158 G C 0.250 175.099 174.900 -0.086 0.000 1.021 158 G CA 0.746 45.801 45.100 -0.075 0.000 0.905 158 G HN 0.756 nan 8.290 nan 0.000 0.508 159 E N -1.009 119.140 120.200 -0.085 0.000 2.479 159 E HA 0.271 4.620 4.350 -0.002 0.000 0.193 159 E C 0.747 177.261 176.600 -0.144 0.000 1.049 159 E CA 0.191 56.541 56.400 -0.082 0.000 0.870 159 E CB 0.427 30.097 29.700 -0.050 0.000 0.944 159 E HN 0.600 nan 8.360 nan 0.000 0.492 160 L N 1.313 122.410 121.223 -0.210 0.000 2.436 160 L HA 0.456 4.795 4.340 -0.002 0.000 0.268 160 L C -0.657 175.928 176.870 -0.476 0.000 0.974 160 L CA -0.868 53.771 54.840 -0.335 0.000 0.826 160 L CB 1.886 43.804 42.059 -0.235 0.000 1.291 160 L HN -0.072 nan 8.230 nan 0.000 0.406 161 L N 2.377 123.063 121.223 -0.895 0.000 2.322 161 L HA 0.538 4.877 4.340 -0.002 0.000 0.279 161 L C -0.556 175.701 176.870 -1.021 0.000 1.036 161 L CA -0.439 53.764 54.840 -1.061 0.000 0.807 161 L CB 1.445 42.645 42.059 -1.430 0.000 1.226 161 L HN 0.381 nan 8.230 nan 0.000 0.433 162 F N 1.290 120.910 119.950 -0.550 0.000 2.397 162 F HA 0.851 5.377 4.527 -0.001 0.000 0.331 162 F C 0.201 175.979 175.800 -0.037 0.000 1.090 162 F CA -0.608 57.221 58.000 -0.285 0.000 1.065 162 F CB 1.674 40.578 39.000 -0.161 0.000 1.184 162 F HN 0.438 nan 8.300 nan 0.000 0.499 163 G N 2.260 110.264 108.800 -1.327 0.000 2.596 163 G HA2 0.451 4.410 3.960 -0.002 0.000 0.296 163 G HA3 0.451 4.410 3.960 -0.002 0.000 0.296 163 G C -1.238 173.295 174.900 -0.612 0.000 1.513 163 G CA -0.371 44.141 45.100 -0.980 0.000 0.851 163 G HN 0.918 nan 8.290 nan 0.000 0.548 164 T N -1.155 113.138 114.554 -0.435 0.000 2.847 164 T HA 0.490 4.839 4.350 -0.002 0.000 0.279 164 T C 1.679 176.369 174.700 -0.017 0.000 0.984 164 T CA 0.116 62.136 62.100 -0.133 0.000 0.988 164 T CB 1.482 70.323 68.868 -0.044 0.000 1.040 164 T HN 0.720 nan 8.240 nan 0.000 0.528 165 V N 2.348 122.285 119.914 0.039 0.000 2.233 165 V HA -0.307 3.812 4.120 -0.002 0.000 0.252 165 V C 2.663 178.822 176.094 0.109 0.000 1.063 165 V CA 2.785 65.151 62.300 0.110 0.000 1.032 165 V CB -1.169 30.719 31.823 0.109 0.000 0.645 165 V HN 1.095 nan 8.190 nan 0.000 0.446 166 D N -0.418 120.004 120.400 0.038 0.000 2.127 166 D HA -0.240 4.399 4.640 -0.002 0.000 0.190 166 D C 1.950 178.253 176.300 0.004 0.000 1.000 166 D CA 2.306 56.307 54.000 0.001 0.000 0.839 166 D CB -1.370 39.395 40.800 -0.059 0.000 0.955 166 D HN 0.449 nan 8.370 nan 0.000 0.446 167 T N -0.366 114.185 114.554 -0.004 0.000 2.665 167 T HA -0.211 4.138 4.350 -0.002 0.000 0.268 167 T C 1.478 176.264 174.700 0.143 0.000 1.035 167 T CA 1.513 63.632 62.100 0.031 0.000 1.151 167 T CB -0.620 68.223 68.868 -0.041 0.000 0.862 167 T HN 0.451 nan 8.240 nan 0.000 0.438 168 W N 1.466 122.685 121.300 -0.135 0.000 2.436 168 W HA 0.016 4.676 4.660 -0.000 0.000 0.284 168 W C 1.537 177.926 176.519 -0.216 0.000 1.225 168 W CA 0.414 57.554 57.345 -0.341 0.000 1.271 168 W CB -0.368 28.819 29.460 -0.455 0.000 1.114 168 W HN 0.243 nan 8.180 nan 0.000 0.559 169 L N 0.794 121.960 121.223 -0.095 0.000 1.973 169 L HA -0.262 4.077 4.340 -0.002 0.000 0.208 169 L C 2.621 179.402 176.870 -0.147 0.000 1.073 169 L CA 1.596 56.350 54.840 -0.143 0.000 0.746 169 L CB -1.129 40.956 42.059 0.043 0.000 0.891 169 L HN -0.147 nan 8.230 nan 0.000 0.433 170 I N -1.376 119.171 120.570 -0.038 0.000 2.248 170 I HA -0.356 3.813 4.170 -0.002 0.000 0.248 170 I C 2.386 178.497 176.117 -0.009 0.000 1.107 170 I CA 1.755 63.050 61.300 -0.007 0.000 1.373 170 I CB -0.362 37.644 38.000 0.011 0.000 1.055 170 I HN 0.420 nan 8.210 nan 0.000 0.418 171 W N 2.203 123.375 121.300 -0.213 0.000 2.355 171 W HA -0.208 4.453 4.660 0.000 0.000 0.309 171 W C 2.519 178.768 176.519 -0.450 0.000 1.206 171 W CA 1.417 58.633 57.345 -0.215 0.000 1.284 171 W CB 0.048 29.448 29.460 -0.100 0.000 1.145 171 W HN -0.134 nan 8.180 nan 0.000 0.502 172 K N 0.015 120.133 120.400 -0.469 0.000 2.057 172 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 172 K C 1.793 177.945 176.600 -0.747 0.000 1.049 172 K CA 2.147 57.797 56.287 -1.063 0.000 0.931 172 K CB -1.061 30.006 32.500 -2.389 0.000 0.714 172 K HN 0.395 nan 8.250 nan 0.000 0.440 173 M N 0.837 120.197 119.600 -0.401 0.000 2.476 173 M HA -0.044 4.435 4.480 -0.002 0.000 0.262 173 M C 1.305 177.536 176.300 -0.115 0.000 1.079 173 M CA 1.371 56.633 55.300 -0.063 0.000 1.104 173 M CB -0.569 32.089 32.600 0.096 0.000 1.409 173 M HN 0.033 nan 8.290 nan 0.000 0.467 174 T N -2.986 111.445 114.554 -0.205 0.000 3.248 174 T HA 0.163 4.512 4.350 -0.002 0.000 0.271 174 T C 0.217 174.735 174.700 -0.303 0.000 1.005 174 T CA -0.559 61.433 62.100 -0.180 0.000 0.902 174 T CB 0.066 68.860 68.868 -0.122 0.000 1.102 174 T HN 0.354 nan 8.240 nan 0.000 0.548 175 Q N 0.747 120.315 119.800 -0.387 0.000 2.385 175 Q HA -0.246 4.093 4.340 -0.002 0.000 0.311 175 Q C 1.307 176.867 176.000 -0.733 0.000 1.259 175 Q CA 1.311 56.813 55.803 -0.501 0.000 0.921 175 Q CB -2.872 25.690 28.738 -0.293 0.000 1.209 175 Q HN 1.436 nan 8.270 nan 0.000 0.473 176 G N -1.270 106.825 108.800 -1.175 0.000 2.195 176 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.246 176 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.246 176 G C 1.003 175.570 174.900 -0.554 0.000 0.984 176 G CA 0.572 44.775 45.100 -1.494 0.000 0.633 176 G HN 0.468 nan 8.290 nan 0.000 0.525 177 R N 0.056 120.345 120.500 -0.352 0.000 2.075 177 R HA 0.298 4.637 4.340 -0.002 0.000 0.230 177 R C 1.729 178.020 176.300 -0.015 0.000 1.140 177 R CA 1.603 57.621 56.100 -0.136 0.000 0.928 177 R CB -0.433 29.807 30.300 -0.100 0.000 0.834 177 R HN 0.902 nan 8.270 nan 0.000 0.429 178 V N 1.117 121.042 119.914 0.018 0.000 2.532 178 V HA 0.206 4.325 4.120 -0.002 0.000 0.295 178 V C -0.857 175.415 176.094 0.295 0.000 1.041 178 V CA -0.669 61.710 62.300 0.132 0.000 0.926 178 V CB 1.571 33.455 31.823 0.101 0.000 0.992 178 V HN 0.401 nan 8.190 nan 0.000 0.457 179 H N 5.289 124.486 119.070 0.211 0.000 2.530 179 H HA 0.587 5.142 4.556 -0.002 0.000 0.246 179 H C -1.396 174.008 175.328 0.126 0.000 1.346 179 H CA -0.288 55.913 56.048 0.254 0.000 1.424 179 H CB 1.488 31.408 29.762 0.265 0.000 1.445 179 H HN 0.623 nan 8.280 nan 0.000 0.511 180 V N 2.953 122.838 119.914 -0.049 0.000 3.166 180 V HA 0.528 4.647 4.120 -0.002 0.000 0.317 180 V C -0.204 175.743 176.094 -0.245 0.000 1.136 180 V CA -0.294 61.896 62.300 -0.183 0.000 1.035 180 V CB 2.534 34.225 31.823 -0.221 0.000 1.110 180 V HN 0.752 nan 8.190 nan 0.000 0.450 181 T N 0.839 115.234 114.554 -0.265 0.000 2.731 181 T HA 0.463 4.812 4.350 -0.002 0.000 0.300 181 T C -2.185 172.301 174.700 -0.356 0.000 1.283 181 T CA -0.383 61.564 62.100 -0.255 0.000 1.005 181 T CB 1.689 70.477 68.868 -0.133 0.000 1.420 181 T HN 1.002 nan 8.240 nan 0.000 0.503 182 D N -0.172 120.018 120.400 -0.350 0.000 2.523 182 D HA 0.266 4.906 4.640 -0.002 0.000 0.236 182 D C 0.261 176.314 176.300 -0.412 0.000 1.094 182 D CA -0.538 53.206 54.000 -0.428 0.000 0.942 182 D CB 0.592 41.201 40.800 -0.319 0.000 1.447 182 D HN 0.470 nan 8.370 nan 0.000 0.479 183 Y N 0.207 120.325 120.300 -0.304 0.000 2.207 183 Y HA -0.186 4.363 4.550 -0.001 0.000 0.287 183 Y C 2.800 178.475 175.900 -0.375 0.000 1.156 183 Y CA 1.971 59.828 58.100 -0.406 0.000 1.182 183 Y CB -1.331 36.976 38.460 -0.255 0.000 0.979 183 Y HN 0.627 nan 8.280 nan 0.000 0.521 184 T N -2.071 112.399 114.554 -0.141 0.000 2.708 184 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 184 T C 1.671 176.274 174.700 -0.162 0.000 1.037 184 T CA 1.818 63.835 62.100 -0.139 0.000 1.146 184 T CB -0.737 68.061 68.868 -0.116 0.000 0.865 184 T HN 0.300 nan 8.240 nan 0.000 0.435 185 N N 2.049 120.644 118.700 -0.175 0.000 2.171 185 N HA 0.240 4.979 4.740 -0.002 0.000 0.184 185 N C 2.285 177.696 175.510 -0.165 0.000 1.021 185 N CA 1.152 54.116 53.050 -0.144 0.000 0.854 185 N CB -0.561 37.857 38.487 -0.116 0.000 0.994 185 N HN 0.562 nan 8.380 nan 0.000 0.426 186 A N 0.665 123.290 122.820 -0.324 0.000 1.908 186 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 186 A C 1.974 179.291 177.584 -0.444 0.000 1.181 186 A CA 1.946 53.669 52.037 -0.524 0.000 0.627 186 A CB -0.996 17.237 19.000 -1.279 0.000 0.818 186 A HN 0.423 nan 8.150 nan 0.000 0.445 187 S N -1.690 113.768 115.700 -0.403 0.000 2.803 187 S HA 0.084 4.553 4.470 -0.002 0.000 0.226 187 S C 1.266 175.782 174.600 -0.141 0.000 0.962 187 S CA 0.361 58.461 58.200 -0.167 0.000 0.968 187 S CB -0.124 62.998 63.200 -0.129 0.000 0.786 187 S HN 0.446 nan 8.310 nan 0.000 0.527 188 R N 0.587 121.020 120.500 -0.112 0.000 2.469 188 R HA 0.170 4.509 4.340 -0.002 0.000 0.250 188 R C 1.889 178.190 176.300 0.003 0.000 0.909 188 R CA 1.140 57.179 56.100 -0.100 0.000 1.050 188 R CB -0.522 29.743 30.300 -0.058 0.000 1.256 188 R HN 0.710 nan 8.270 nan 0.000 0.550 189 T N -2.644 111.958 114.554 0.081 0.000 3.054 189 T HA 0.107 4.456 4.350 -0.002 0.000 0.259 189 T C 1.298 176.079 174.700 0.136 0.000 1.092 189 T CA 0.523 62.734 62.100 0.185 0.000 1.121 189 T CB 0.193 69.248 68.868 0.312 0.000 0.912 189 T HN 0.158 nan 8.240 nan 0.000 0.489 190 M N -0.553 119.081 119.600 0.057 0.000 2.976 190 M HA -0.135 4.344 4.480 -0.002 0.000 0.209 190 M C -0.041 176.337 176.300 0.129 0.000 0.579 190 M CA 0.506 55.819 55.300 0.023 0.000 0.783 190 M CB -1.397 31.221 32.600 0.030 0.000 2.807 190 M HN 0.354 nan 8.290 nan 0.000 0.362 191 L N -0.564 120.807 121.223 0.248 0.000 2.808 191 L HA 0.358 4.697 4.340 -0.002 0.000 0.246 191 L C -0.115 177.140 176.870 0.642 0.000 1.153 191 L CA -0.086 54.974 54.840 0.366 0.000 0.956 191 L CB 0.523 42.755 42.059 0.288 0.000 1.270 191 L HN 0.322 nan 8.230 nan 0.000 0.528 192 F N 0.100 120.167 119.950 0.195 0.000 2.556 192 F HA 0.388 4.914 4.527 -0.002 0.000 0.314 192 F C -0.060 175.682 175.800 -0.097 0.000 1.106 192 F CA -0.894 57.077 58.000 -0.047 0.000 0.911 192 F CB 1.461 40.231 39.000 -0.384 0.000 1.190 192 F HN -0.214 nan 8.300 nan 0.000 0.448 193 N N 6.087 124.463 118.700 -0.539 0.000 2.402 193 N HA 0.107 4.846 4.740 -0.002 0.000 0.252 193 N C 1.172 176.444 175.510 -0.396 0.000 1.118 193 N CA -0.008 52.816 53.050 -0.376 0.000 0.945 193 N CB 0.717 38.989 38.487 -0.358 0.000 1.147 193 N HN 0.851 nan 8.380 nan 0.000 0.495 194 I N 1.149 121.615 120.570 -0.174 0.000 3.241 194 I HA -0.097 4.072 4.170 -0.002 0.000 0.280 194 I C 0.383 176.212 176.117 -0.480 0.000 1.320 194 I CA 1.098 62.259 61.300 -0.231 0.000 1.413 194 I CB -0.211 37.692 38.000 -0.163 0.000 1.060 194 I HN 0.454 nan 8.210 nan 0.000 0.500 195 H N -0.493 118.513 119.070 -0.107 0.000 2.426 195 H HA 0.167 4.722 4.556 -0.002 0.000 0.286 195 H C 1.732 176.979 175.328 -0.135 0.000 0.990 195 H CA 0.990 56.988 56.048 -0.084 0.000 1.237 195 H CB 0.211 29.905 29.762 -0.115 0.000 1.466 195 H HN 0.130 nan 8.280 nan 0.000 0.525 196 T N 1.541 116.054 114.554 -0.069 0.000 3.148 196 T HA 0.053 4.402 4.350 -0.002 0.000 0.253 196 T C -0.113 174.413 174.700 -0.290 0.000 1.134 196 T CA 0.016 62.029 62.100 -0.145 0.000 1.051 196 T CB -0.331 68.454 68.868 -0.138 0.000 0.959 196 T HN 0.087 nan 8.240 nan 0.000 0.525 197 L N 2.600 123.574 121.223 -0.416 0.000 3.954 197 L HA -0.167 4.172 4.340 -0.002 0.000 0.462 197 L C 0.041 176.466 176.870 -0.742 0.000 1.195 197 L CA 1.183 55.700 54.840 -0.537 0.000 0.739 197 L CB -1.932 39.904 42.059 -0.372 0.000 1.599 197 L HN 0.595 nan 8.230 nan 0.000 0.838 198 D N -2.216 117.309 120.400 -1.459 0.000 2.755 198 D HA 0.267 4.906 4.640 -0.002 0.000 0.277 198 D C -0.702 174.968 176.300 -1.051 0.000 1.261 198 D CA -0.673 52.702 54.000 -1.042 0.000 0.759 198 D CB 0.378 40.982 40.800 -0.327 0.000 1.279 198 D HN 0.028 nan 8.370 nan 0.000 0.420 199 W N 1.526 122.711 121.300 -0.191 0.000 2.343 199 W HA 0.168 4.827 4.660 -0.002 0.000 0.337 199 W C 0.809 177.283 176.519 -0.075 0.000 1.320 199 W CA -0.019 57.299 57.345 -0.044 0.000 1.290 199 W CB 0.293 29.797 29.460 0.073 0.000 1.206 199 W HN 0.156 nan 8.180 nan 0.000 0.565 200 D N 2.767 123.307 120.400 0.233 0.000 2.295 200 D HA 0.008 4.647 4.640 -0.002 0.000 0.248 200 D C 0.194 176.604 176.300 0.183 0.000 1.154 200 D CA 0.029 54.128 54.000 0.165 0.000 0.857 200 D CB 1.030 41.932 40.800 0.169 0.000 1.117 200 D HN 0.446 nan 8.370 nan 0.000 0.468 201 D N 2.698 123.181 120.400 0.138 0.000 2.123 201 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 201 D C 1.886 178.219 176.300 0.056 0.000 0.976 201 D CA 0.968 55.021 54.000 0.088 0.000 0.831 201 D CB 0.276 41.113 40.800 0.062 0.000 0.974 201 D HN 0.432 nan 8.370 nan 0.000 0.469 202 K N 0.486 120.921 120.400 0.058 0.000 1.991 202 K HA -0.205 4.114 4.320 -0.002 0.000 0.212 202 K C 1.896 178.488 176.600 -0.013 0.000 1.049 202 K CA 1.381 57.633 56.287 -0.059 0.000 0.932 202 K CB -0.089 32.244 32.500 -0.279 0.000 0.717 202 K HN -0.100 nan 8.250 nan 0.000 0.441 203 M N 0.448 120.111 119.600 0.105 0.000 2.106 203 M HA -0.145 4.334 4.480 -0.002 0.000 0.259 203 M C 2.100 178.437 176.300 0.062 0.000 1.068 203 M CA 1.318 56.690 55.300 0.120 0.000 1.100 203 M CB -1.032 31.687 32.600 0.198 0.000 1.351 203 M HN 0.250 nan 8.290 nan 0.000 0.404 204 L N 0.113 121.370 121.223 0.055 0.000 2.201 204 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 204 L C 2.381 179.239 176.870 -0.021 0.000 1.105 204 L CA 1.658 56.497 54.840 -0.001 0.000 0.775 204 L CB -1.063 40.993 42.059 -0.005 0.000 0.913 204 L HN 0.487 nan 8.230 nan 0.000 0.440 205 E N -1.206 118.988 120.200 -0.011 0.000 2.030 205 E HA -0.148 4.201 4.350 -0.002 0.000 0.189 205 E C 2.250 178.836 176.600 -0.024 0.000 0.974 205 E CA 1.176 57.562 56.400 -0.024 0.000 0.807 205 E CB -0.436 29.246 29.700 -0.029 0.000 0.771 205 E HN 0.070 nan 8.360 nan 0.000 0.451 206 V N 1.338 121.239 119.914 -0.022 0.000 2.222 206 V HA -0.298 3.821 4.120 -0.002 0.000 0.252 206 V C 2.345 178.441 176.094 0.003 0.000 1.060 206 V CA 2.274 64.566 62.300 -0.015 0.000 1.027 206 V CB -0.372 31.440 31.823 -0.018 0.000 0.644 206 V HN 0.428 nan 8.190 nan 0.000 0.448 207 L N -0.305 120.922 121.223 0.008 0.000 2.478 207 L HA 0.076 4.415 4.340 -0.002 0.000 0.223 207 L C 0.972 177.834 176.870 -0.013 0.000 1.140 207 L CA 1.116 55.961 54.840 0.008 0.000 0.842 207 L CB -0.370 41.691 42.059 0.003 0.000 0.953 207 L HN 0.685 nan 8.230 nan 0.000 0.452 208 D N 0.775 121.159 120.400 -0.026 0.000 2.872 208 D HA -0.194 4.445 4.640 -0.002 0.000 0.248 208 D C -0.729 175.533 176.300 -0.063 0.000 1.104 208 D CA 0.420 54.396 54.000 -0.040 0.000 0.784 208 D CB -1.069 39.711 40.800 -0.032 0.000 1.036 208 D HN 0.220 nan 8.370 nan 0.000 0.426 209 I N 1.303 121.823 120.570 -0.084 0.000 2.410 209 I HA 0.391 4.560 4.170 -0.002 0.000 0.286 209 I C -1.994 174.044 176.117 -0.133 0.000 1.009 209 I CA -2.074 59.150 61.300 -0.127 0.000 1.111 209 I CB 2.032 39.920 38.000 -0.187 0.000 1.262 209 I HN -0.092 nan 8.210 nan 0.000 0.443 210 P HA 0.106 nan 4.420 nan 0.000 0.264 210 P C 0.624 177.838 177.300 -0.142 0.000 1.229 210 P CA -0.169 62.866 63.100 -0.109 0.000 0.780 210 P CB 0.608 32.252 31.700 -0.093 0.000 0.808 211 R N 2.579 122.995 120.500 -0.139 0.000 2.226 211 R HA -0.239 4.100 4.340 -0.002 0.000 0.246 211 R C 1.264 177.482 176.300 -0.136 0.000 1.161 211 R CA 1.524 57.518 56.100 -0.177 0.000 0.997 211 R CB -0.050 30.190 30.300 -0.101 0.000 0.870 211 R HN 0.382 nan 8.270 nan 0.000 0.465 212 E N 0.177 120.320 120.200 -0.095 0.000 2.130 212 E HA -0.246 4.103 4.350 -0.002 0.000 0.196 212 E C 1.838 178.394 176.600 -0.072 0.000 0.998 212 E CA 2.017 58.376 56.400 -0.068 0.000 0.806 212 E CB -0.182 29.479 29.700 -0.065 0.000 0.738 212 E HN 0.568 nan 8.360 nan 0.000 0.459 213 M N -0.499 119.040 119.600 -0.102 0.000 2.506 213 M HA 0.113 4.592 4.480 -0.002 0.000 0.260 213 M C 0.092 176.426 176.300 0.057 0.000 1.104 213 M CA 0.508 55.756 55.300 -0.086 0.000 1.112 213 M CB -0.231 32.297 32.600 -0.120 0.000 1.401 213 M HN -0.150 nan 8.290 nan 0.000 0.473 214 L N 3.293 124.488 121.223 -0.048 0.000 2.416 214 L HA 0.367 4.706 4.340 -0.002 0.000 0.272 214 L C -2.085 174.877 176.870 0.154 0.000 1.161 214 L CA -2.133 52.678 54.840 -0.049 0.000 0.845 214 L CB -0.589 41.032 42.059 -0.730 0.000 1.119 214 L HN -0.004 nan 8.230 nan 0.000 0.464 215 P HA 0.069 nan 4.420 nan 0.000 0.275 215 P C -0.682 176.688 177.300 0.117 0.000 1.266 215 P CA -0.459 62.429 63.100 -0.352 0.000 0.793 215 P CB 0.701 32.030 31.700 -0.618 0.000 1.074 216 E N -0.297 119.937 120.200 0.056 0.000 2.259 216 E HA 0.245 4.594 4.350 -0.002 0.000 0.281 216 E C -0.684 175.949 176.600 0.054 0.000 1.027 216 E CA -0.643 55.837 56.400 0.133 0.000 0.838 216 E CB 0.919 30.683 29.700 0.106 0.000 1.066 216 E HN 0.124 nan 8.360 nan 0.000 0.401 217 V N 5.790 125.760 119.914 0.093 0.000 2.465 217 V HA 0.345 4.464 4.120 -0.002 0.000 0.279 217 V C 0.467 176.438 176.094 -0.204 0.000 1.045 217 V CA -0.271 61.977 62.300 -0.086 0.000 0.938 217 V CB 1.068 32.877 31.823 -0.023 0.000 0.986 217 V HN 0.576 nan 8.190 nan 0.000 0.467 218 R N 3.056 123.300 120.500 -0.427 0.000 2.855 218 R HA 0.567 4.906 4.340 -0.002 0.000 0.266 218 R C -0.389 175.527 176.300 -0.640 0.000 1.034 218 R CA -1.098 54.768 56.100 -0.390 0.000 0.944 218 R CB 1.786 32.037 30.300 -0.082 0.000 1.219 218 R HN 0.634 nan 8.270 nan 0.000 0.474 219 R N -0.036 120.262 120.500 -0.336 0.000 2.811 219 R HA 0.057 4.396 4.340 -0.002 0.000 0.265 219 R C 0.774 177.033 176.300 -0.068 0.000 1.026 219 R CA 0.097 56.074 56.100 -0.206 0.000 1.142 219 R CB 0.185 30.473 30.300 -0.020 0.000 1.027 219 R HN 0.541 nan 8.270 nan 0.000 0.465 220 S N -0.136 115.519 115.700 -0.075 0.000 2.562 220 S HA -0.039 4.430 4.470 -0.002 0.000 0.221 220 S C 0.579 175.188 174.600 0.016 0.000 0.975 220 S CA 0.401 58.577 58.200 -0.040 0.000 0.918 220 S CB 0.313 63.429 63.200 -0.140 0.000 0.772 220 S HN 0.508 nan 8.310 nan 0.000 0.531 221 S N 1.602 117.295 115.700 -0.012 0.000 2.664 221 S HA 0.469 4.938 4.470 -0.002 0.000 0.262 221 S C -0.977 173.550 174.600 -0.122 0.000 1.229 221 S CA -0.612 57.559 58.200 -0.047 0.000 1.151 221 S CB 0.402 63.582 63.200 -0.033 0.000 1.054 221 S HN 0.481 nan 8.310 nan 0.000 0.483 222 E N 3.083 123.080 120.200 -0.338 0.000 2.552 222 E HA 0.168 4.517 4.350 -0.002 0.000 0.297 222 E C -1.672 174.401 176.600 -0.879 0.000 1.038 222 E CA -0.721 55.403 56.400 -0.461 0.000 0.856 222 E CB 0.686 30.213 29.700 -0.289 0.000 1.222 222 E HN 0.307 nan 8.360 nan 0.000 0.422 223 V N 5.307 124.934 119.914 -0.477 0.000 2.434 223 V HA -0.023 4.096 4.120 -0.002 0.000 0.281 223 V C -0.002 175.860 176.094 -0.387 0.000 1.005 223 V CA 0.731 62.798 62.300 -0.387 0.000 1.089 223 V CB -0.623 31.099 31.823 -0.168 0.000 0.978 223 V HN 0.607 nan 8.190 nan 0.000 0.474 224 Y N 3.121 123.418 120.300 -0.006 0.000 2.458 224 Y HA 0.572 5.121 4.550 -0.002 0.000 0.254 224 Y C 1.316 177.217 175.900 0.001 0.000 1.120 224 Y CA 0.323 58.420 58.100 -0.005 0.000 1.282 224 Y CB 0.436 38.891 38.460 -0.009 0.000 1.109 224 Y HN 0.768 nan 8.280 nan 0.000 0.526 225 G N -0.468 108.392 108.800 0.100 0.000 2.327 225 G HA2 0.337 4.296 3.960 -0.002 0.000 0.291 225 G HA3 0.337 4.296 3.960 -0.002 0.000 0.291 225 G C -1.864 173.059 174.900 0.038 0.000 1.290 225 G CA -1.097 44.043 45.100 0.066 0.000 0.857 225 G HN -0.091 nan 8.290 nan 0.000 0.520 226 Q N -0.665 119.148 119.800 0.021 0.000 2.413 226 Q HA 0.712 5.051 4.340 -0.002 0.000 0.276 226 Q C -1.015 174.986 176.000 0.003 0.000 1.099 226 Q CA -0.886 54.923 55.803 0.009 0.000 0.814 226 Q CB 2.593 31.331 28.738 -0.000 0.000 1.379 226 Q HN 0.631 nan 8.270 nan 0.000 0.436 227 T N 0.039 114.596 114.554 0.005 0.000 2.908 227 T HA 0.425 4.774 4.350 -0.002 0.000 0.290 227 T C -0.652 174.048 174.700 -0.001 0.000 1.034 227 T CA -0.940 61.162 62.100 0.004 0.000 1.010 227 T CB 1.105 69.986 68.868 0.021 0.000 1.068 227 T HN 0.631 nan 8.240 nan 0.000 0.481 228 N N 1.503 120.201 118.700 -0.004 0.000 2.626 228 N HA 0.312 5.051 4.740 -0.002 0.000 0.242 228 N C 0.417 175.925 175.510 -0.004 0.000 1.005 228 N CA -0.843 52.203 53.050 -0.006 0.000 0.905 228 N CB 0.106 38.586 38.487 -0.011 0.000 1.128 228 N HN 0.732 nan 8.380 nan 0.000 0.512 229 I N 0.619 121.185 120.570 -0.006 0.000 3.810 229 I HA 0.561 4.730 4.170 -0.002 0.000 0.322 229 I C 0.926 177.034 176.117 -0.016 0.000 1.288 229 I CA -0.201 61.091 61.300 -0.014 0.000 1.143 229 I CB -0.522 37.465 38.000 -0.022 0.000 1.012 229 I HN 0.561 nan 8.210 nan 0.000 0.423 230 G N 0.523 109.316 108.800 -0.012 0.000 2.660 230 G HA2 0.293 4.252 3.960 -0.002 0.000 0.215 230 G HA3 0.293 4.252 3.960 -0.002 0.000 0.215 230 G C 0.164 175.059 174.900 -0.009 0.000 1.345 230 G CA -0.456 44.637 45.100 -0.011 0.000 0.877 230 G HN 1.564 nan 8.290 nan 0.000 0.549 231 G N -2.212 106.583 108.800 -0.008 0.000 2.513 231 G HA2 0.398 4.357 3.960 -0.002 0.000 0.227 231 G HA3 0.398 4.357 3.960 -0.002 0.000 0.227 231 G C 1.299 176.197 174.900 -0.003 0.000 1.176 231 G CA 2.020 47.117 45.100 -0.005 0.000 0.967 231 G HN 2.438 nan 8.290 nan 0.000 0.587 232 K N 0.368 120.768 120.400 -0.001 0.000 2.687 232 K HA 0.570 4.889 4.320 -0.002 0.000 0.197 232 K C 2.123 178.721 176.600 -0.003 0.000 1.018 232 K CA 1.527 57.813 56.287 -0.001 0.000 1.035 232 K CB -1.124 31.376 32.500 0.000 0.000 0.834 232 K HN 2.715 nan 8.250 nan 0.000 0.496 233 G N -1.293 107.504 108.800 -0.004 0.000 3.379 233 G HA2 0.353 4.312 3.960 -0.002 0.000 0.653 233 G HA3 0.353 4.312 3.960 -0.002 0.000 0.653 233 G C 1.141 176.038 174.900 -0.005 0.000 0.872 233 G CA 0.372 45.469 45.100 -0.005 0.000 0.754 233 G HN 1.825 nan 8.290 nan 0.000 0.467 234 G N 1.030 109.826 108.800 -0.006 0.000 2.153 234 G HA2 0.020 3.979 3.960 -0.002 0.000 0.252 234 G HA3 0.020 3.979 3.960 -0.002 0.000 0.252 234 G C 0.447 175.344 174.900 -0.006 0.000 0.994 234 G CA 1.053 46.149 45.100 -0.006 0.000 0.698 234 G HN 2.067 nan 8.290 nan 0.000 0.521 235 T N 0.102 114.653 114.554 -0.005 0.000 2.781 235 T HA 0.647 4.996 4.350 -0.002 0.000 0.305 235 T C 0.103 174.800 174.700 -0.005 0.000 1.001 235 T CA -0.255 61.842 62.100 -0.004 0.000 0.950 235 T CB 1.694 70.561 68.868 -0.002 0.000 0.955 235 T HN 0.490 nan 8.240 nan 0.000 0.471 236 R N 2.574 123.072 120.500 -0.004 0.000 2.621 236 R HA 0.703 5.042 4.340 -0.002 0.000 0.284 236 R C -1.421 174.877 176.300 -0.003 0.000 0.998 236 R CA -0.641 55.456 56.100 -0.005 0.000 0.895 236 R CB 1.126 31.422 30.300 -0.007 0.000 1.195 236 R HN 0.588 nan 8.270 nan 0.000 0.450 237 I N 4.505 125.075 120.570 -0.000 0.000 2.530 237 I HA 0.510 4.679 4.170 -0.002 0.000 0.297 237 I C -2.167 173.953 176.117 0.004 0.000 1.011 237 I CA -2.378 58.922 61.300 0.001 0.000 1.107 237 I CB 2.383 40.384 38.000 0.002 0.000 1.285 237 I HN 0.433 nan 8.210 nan 0.000 0.436 238 P HA 0.337 nan 4.420 nan 0.000 0.292 238 P C -0.654 176.651 177.300 0.009 0.000 1.287 238 P CA -0.177 62.922 63.100 -0.002 0.000 0.800 238 P CB 0.883 32.571 31.700 -0.020 0.000 0.945 239 I N 2.906 123.497 120.570 0.035 0.000 2.281 239 I HA 0.094 4.263 4.170 -0.002 0.000 0.293 239 I C 0.837 176.984 176.117 0.049 0.000 1.085 239 I CA 0.096 61.446 61.300 0.084 0.000 1.257 239 I CB 0.312 38.392 38.000 0.133 0.000 1.430 239 I HN 0.350 nan 8.210 nan 0.000 0.489 240 S N 3.140 118.831 115.700 -0.015 0.000 2.741 240 S HA 0.537 5.006 4.470 -0.002 0.000 0.247 240 S C 0.162 174.712 174.600 -0.082 0.000 1.050 240 S CA -0.605 57.489 58.200 -0.176 0.000 1.025 240 S CB 0.747 63.870 63.200 -0.129 0.000 0.897 240 S HN 0.717 nan 8.310 nan 0.000 0.508 241 G N 0.849 109.723 108.800 0.123 0.000 2.755 241 G HA2 0.649 4.608 3.960 -0.002 0.000 0.297 241 G HA3 0.649 4.608 3.960 -0.002 0.000 0.297 241 G C -1.630 173.395 174.900 0.208 0.000 1.441 241 G CA -0.660 44.530 45.100 0.150 0.000 0.964 241 G HN 0.349 nan 8.290 nan 0.000 0.540 242 I N 0.639 121.293 120.570 0.141 0.000 2.715 242 I HA 0.622 4.791 4.170 -0.002 0.000 0.288 242 I C -0.406 175.689 176.117 -0.037 0.000 1.371 242 I CA -0.706 60.614 61.300 0.033 0.000 1.056 242 I CB 2.171 40.129 38.000 -0.070 0.000 1.339 242 I HN 0.931 nan 8.210 nan 0.000 0.425 243 A N 3.893 126.683 122.820 -0.050 0.000 2.594 243 A HA 0.789 5.108 4.320 -0.002 0.000 0.296 243 A C -0.471 177.074 177.584 -0.066 0.000 1.061 243 A CA -0.421 51.572 52.037 -0.073 0.000 0.689 243 A CB 1.495 20.448 19.000 -0.078 0.000 1.280 243 A HN 0.820 nan 8.150 nan 0.000 0.406 244 G N 0.697 109.447 108.800 -0.084 0.000 2.398 244 G HA2 0.376 4.335 3.960 -0.002 0.000 0.246 244 G HA3 0.376 4.335 3.960 -0.002 0.000 0.246 244 G C 0.522 175.370 174.900 -0.087 0.000 1.289 244 G CA 0.511 45.554 45.100 -0.094 0.000 0.869 244 G HN 0.961 nan 8.290 nan 0.000 0.543 245 D N 1.683 122.024 120.400 -0.099 0.000 2.157 245 D HA -0.258 4.381 4.640 -0.002 0.000 0.191 245 D C 1.837 178.090 176.300 -0.078 0.000 1.004 245 D CA 1.601 55.551 54.000 -0.082 0.000 0.854 245 D CB -0.075 40.672 40.800 -0.089 0.000 0.936 245 D HN 0.353 nan 8.370 nan 0.000 0.446 246 Q N -0.069 119.648 119.800 -0.138 0.000 2.079 246 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 246 Q C 2.361 178.353 176.000 -0.013 0.000 0.974 246 Q CA 1.320 57.071 55.803 -0.086 0.000 0.840 246 Q CB -0.464 28.186 28.738 -0.146 0.000 0.898 246 Q HN 0.520 nan 8.270 nan 0.000 0.430 247 Q N 0.293 120.076 119.800 -0.029 0.000 2.079 247 Q HA 0.000 4.339 4.340 -0.002 0.000 0.200 247 Q C 2.042 178.072 176.000 0.050 0.000 0.974 247 Q CA 1.517 57.325 55.803 0.008 0.000 0.840 247 Q CB -0.312 28.406 28.738 -0.033 0.000 0.898 247 Q HN 0.413 nan 8.270 nan 0.000 0.430 248 A N 0.835 123.667 122.820 0.020 0.000 1.883 248 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 248 A C 2.275 179.920 177.584 0.101 0.000 1.186 248 A CA 1.794 53.868 52.037 0.062 0.000 0.624 248 A CB -1.141 17.869 19.000 0.017 0.000 0.822 248 A HN 0.411 nan 8.150 nan 0.000 0.444 249 A N -0.435 122.418 122.820 0.055 0.000 1.873 249 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 249 A C 2.139 179.769 177.584 0.076 0.000 1.193 249 A CA 1.940 54.008 52.037 0.051 0.000 0.629 249 A CB -0.780 18.247 19.000 0.045 0.000 0.826 249 A HN 0.759 nan 8.150 nan 0.000 0.447 250 L N -1.795 119.486 121.223 0.097 0.000 2.043 250 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 250 L C 2.191 179.146 176.870 0.141 0.000 1.075 250 L CA 2.255 57.163 54.840 0.112 0.000 0.752 250 L CB -0.876 41.256 42.059 0.121 0.000 0.891 250 L HN 0.410 nan 8.230 nan 0.000 0.432 251 F N 0.239 120.207 119.950 0.030 0.000 2.128 251 F HA 0.047 4.572 4.527 -0.002 0.000 0.295 251 F C 2.311 178.162 175.800 0.085 0.000 1.100 251 F CA 1.478 59.512 58.000 0.055 0.000 1.260 251 F CB -0.957 38.077 39.000 0.057 0.000 1.009 251 F HN 0.144 nan 8.300 nan 0.000 0.476 252 G N -0.856 108.021 108.800 0.129 0.000 2.564 252 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.216 252 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.216 252 G C 1.332 176.221 174.900 -0.018 0.000 1.124 252 G CA 0.440 45.519 45.100 -0.035 0.000 0.764 252 G HN 0.402 nan 8.290 nan 0.000 0.550 253 Q N -0.922 118.870 119.800 -0.013 0.000 2.282 253 Q HA 0.220 4.559 4.340 -0.002 0.000 0.206 253 Q C 0.451 176.421 176.000 -0.049 0.000 0.878 253 Q CA -0.425 55.372 55.803 -0.010 0.000 0.944 253 Q CB 0.606 29.354 28.738 0.015 0.000 1.100 253 Q HN 0.243 nan 8.270 nan 0.000 0.509 254 L N -0.350 120.791 121.223 -0.137 0.000 3.717 254 L HA -0.208 4.131 4.340 -0.002 0.000 0.411 254 L C -0.400 176.388 176.870 -0.137 0.000 1.233 254 L CA 0.391 55.098 54.840 -0.221 0.000 0.917 254 L CB -2.760 39.205 42.059 -0.158 0.000 1.902 254 L HN 0.279 nan 8.230 nan 0.000 0.894 255 C N 0.201 119.452 119.300 -0.082 0.000 2.694 255 C HA 0.467 4.926 4.460 -0.002 0.000 0.517 255 C C 1.916 176.916 174.990 0.018 0.000 1.184 255 C CA 0.047 59.058 59.018 -0.011 0.000 1.476 255 C CB -1.051 26.707 27.740 0.029 0.000 1.743 255 C HN 0.468 nan 8.230 nan 0.000 0.612 256 V N -1.877 118.029 119.914 -0.014 0.000 3.542 256 V HA 0.260 4.379 4.120 -0.002 0.000 0.296 256 V C 0.552 176.675 176.094 0.049 0.000 1.364 256 V CA 0.328 62.655 62.300 0.045 0.000 1.118 256 V CB -0.686 31.147 31.823 0.016 0.000 0.972 256 V HN 0.508 nan 8.190 nan 0.000 0.430 257 K N 1.636 122.055 120.400 0.031 0.000 2.259 257 K HA 0.433 4.752 4.320 -0.002 0.000 0.249 257 K C -0.349 176.276 176.600 0.041 0.000 0.942 257 K CA -0.591 55.716 56.287 0.033 0.000 0.816 257 K CB 2.770 35.279 32.500 0.016 0.000 1.155 257 K HN 0.422 nan 8.250 nan 0.000 0.428 258 E N 0.313 120.539 120.200 0.044 0.000 2.558 258 E HA -0.035 4.314 4.350 -0.002 0.000 0.255 258 E C 0.610 177.232 176.600 0.037 0.000 0.968 258 E CA 1.268 57.697 56.400 0.047 0.000 0.939 258 E CB -0.100 29.626 29.700 0.043 0.000 0.921 258 E HN 0.775 nan 8.360 nan 0.000 0.477 259 G N 3.907 112.732 108.800 0.042 0.000 2.157 259 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.239 259 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.239 259 G C 0.073 174.995 174.900 0.035 0.000 0.982 259 G CA 0.207 45.328 45.100 0.036 0.000 0.650 259 G HN 0.512 nan 8.290 nan 0.000 0.527 260 M N 1.033 120.656 119.600 0.039 0.000 2.113 260 M HA 0.656 5.135 4.480 -0.002 0.000 0.352 260 M C 0.290 176.618 176.300 0.047 0.000 1.170 260 M CA 0.047 55.369 55.300 0.036 0.000 1.053 260 M CB 1.808 34.425 32.600 0.027 0.000 1.601 260 M HN 0.483 nan 8.290 nan 0.000 0.459 261 A N 3.370 126.219 122.820 0.048 0.000 2.384 261 A HA 0.949 5.268 4.320 -0.002 0.000 0.312 261 A C -1.020 176.597 177.584 0.055 0.000 1.113 261 A CA -0.792 51.278 52.037 0.055 0.000 0.779 261 A CB 1.476 20.511 19.000 0.057 0.000 1.307 261 A HN 0.782 nan 8.150 nan 0.000 0.436 262 K N 0.385 120.821 120.400 0.060 0.000 2.482 262 K HA 0.714 5.033 4.320 -0.002 0.000 0.257 262 K C -1.261 175.372 176.600 0.055 0.000 0.969 262 K CA -0.647 55.678 56.287 0.063 0.000 0.842 262 K CB 1.395 33.935 32.500 0.067 0.000 1.359 262 K HN 0.394 nan 8.250 nan 0.000 0.441 263 N N -0.045 118.689 118.700 0.056 0.000 2.346 263 N HA 0.469 5.208 4.740 -0.002 0.000 0.289 263 N C -1.670 173.835 175.510 -0.007 0.000 1.027 263 N CA -0.399 52.645 53.050 -0.011 0.000 0.864 263 N CB 2.156 40.598 38.487 -0.074 0.000 1.370 263 N HN 0.689 nan 8.380 nan 0.000 0.481 264 T N 3.278 117.777 114.554 -0.090 0.000 2.786 264 T HA 0.297 4.646 4.350 -0.002 0.000 0.283 264 T C -0.719 173.896 174.700 -0.142 0.000 0.992 264 T CA -0.198 61.905 62.100 0.005 0.000 0.954 264 T CB 0.225 69.154 68.868 0.101 0.000 0.934 264 T HN 0.256 nan 8.240 nan 0.000 0.440 265 Y N 2.524 122.880 120.300 0.094 0.000 2.751 265 Y HA 0.520 5.069 4.550 -0.002 0.000 0.333 265 Y C 1.089 177.059 175.900 0.117 0.000 1.122 265 Y CA -0.475 57.678 58.100 0.087 0.000 1.367 265 Y CB 0.299 38.787 38.460 0.047 0.000 1.242 265 Y HN 0.862 nan 8.280 nan 0.000 0.505 266 G N 0.039 108.981 108.800 0.237 0.000 3.099 266 G HA2 0.071 4.030 3.960 -0.002 0.000 0.151 266 G HA3 0.071 4.030 3.960 -0.002 0.000 0.151 266 G C 0.958 176.011 174.900 0.256 0.000 1.265 266 G CA -0.308 44.936 45.100 0.241 0.000 0.981 266 G HN 0.266 nan 8.290 nan 0.000 0.601 267 T N 0.033 114.763 114.554 0.295 0.000 2.778 267 T HA 0.072 4.421 4.350 -0.002 0.000 0.269 267 T C 1.147 176.067 174.700 0.365 0.000 1.050 267 T CA 1.896 64.189 62.100 0.321 0.000 1.137 267 T CB -0.417 68.693 68.868 0.403 0.000 0.860 267 T HN 0.706 nan 8.240 nan 0.000 0.468 268 G N -1.638 107.426 108.800 0.440 0.000 3.222 268 G HA2 0.508 4.467 3.960 -0.002 0.000 0.263 268 G HA3 0.508 4.467 3.960 -0.002 0.000 0.263 268 G C -1.481 173.468 174.900 0.081 0.000 1.312 268 G CA -0.420 44.853 45.100 0.288 0.000 0.934 268 G HN 0.302 nan 8.290 nan 0.000 0.577 269 C N -0.242 118.857 119.300 -0.335 0.000 2.396 269 C HA 0.745 5.204 4.460 -0.002 0.000 0.321 269 C C -1.532 173.068 174.990 -0.650 0.000 1.233 269 C CA -0.681 58.108 59.018 -0.381 0.000 1.440 269 C CB -0.154 27.335 27.740 -0.419 0.000 2.110 269 C HN 0.416 nan 8.230 nan 0.000 0.473 270 F N 3.757 123.645 119.950 -0.102 0.000 2.499 270 F HA 0.517 5.043 4.527 -0.001 0.000 0.333 270 F C 0.236 176.008 175.800 -0.048 0.000 1.138 270 F CA -0.644 57.333 58.000 -0.038 0.000 0.945 270 F CB 0.975 39.976 39.000 0.002 0.000 1.181 270 F HN 0.322 nan 8.300 nan 0.000 0.435 271 M N 4.585 124.242 119.600 0.094 0.000 2.188 271 M HA 0.585 5.064 4.480 -0.002 0.000 0.357 271 M C -1.655 174.714 176.300 0.116 0.000 1.204 271 M CA -0.575 54.763 55.300 0.063 0.000 1.095 271 M CB 1.099 33.706 32.600 0.012 0.000 1.604 271 M HN 0.584 nan 8.290 nan 0.000 0.464 272 L N 4.962 126.245 121.223 0.101 0.000 2.409 272 L HA 0.624 4.963 4.340 -0.002 0.000 0.262 272 L C -0.733 176.190 176.870 0.088 0.000 0.992 272 L CA -0.193 54.711 54.840 0.107 0.000 0.817 272 L CB 2.218 44.342 42.059 0.107 0.000 1.350 272 L HN 0.724 nan 8.230 nan 0.000 0.411 273 M N 3.169 122.823 119.600 0.090 0.000 2.326 273 M HA 0.414 4.893 4.480 -0.002 0.000 0.306 273 M C -1.157 175.194 176.300 0.086 0.000 1.054 273 M CA -0.459 54.889 55.300 0.080 0.000 0.922 273 M CB 1.720 34.361 32.600 0.070 0.000 1.632 273 M HN 0.702 nan 8.290 nan 0.000 0.436 274 N N 2.978 121.726 118.700 0.081 0.000 2.452 274 N HA 0.055 4.794 4.740 -0.002 0.000 0.266 274 N C -0.061 175.500 175.510 0.085 0.000 1.175 274 N CA 0.548 53.650 53.050 0.087 0.000 0.945 274 N CB 0.938 39.474 38.487 0.082 0.000 1.063 274 N HN 0.807 nan 8.380 nan 0.000 0.472 275 T N 0.997 115.614 114.554 0.104 0.000 3.248 275 T HA 0.346 4.695 4.350 -0.002 0.000 0.271 275 T C 1.030 175.792 174.700 0.103 0.000 1.005 275 T CA 0.193 62.349 62.100 0.093 0.000 0.902 275 T CB -0.155 68.767 68.868 0.089 0.000 1.102 275 T HN 0.694 nan 8.240 nan 0.000 0.548 276 G N 2.574 111.439 108.800 0.108 0.000 2.574 276 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.286 276 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.286 276 G C 0.499 175.492 174.900 0.155 0.000 1.212 276 G CA 0.392 45.556 45.100 0.106 0.000 0.979 276 G HN 0.496 nan 8.290 nan 0.000 0.557 277 E N 1.293 121.568 120.200 0.125 0.000 2.481 277 E HA 0.059 4.408 4.350 -0.002 0.000 0.195 277 E C 1.048 177.749 176.600 0.168 0.000 1.047 277 E CA 0.877 57.372 56.400 0.158 0.000 0.867 277 E CB 0.000 29.759 29.700 0.099 0.000 0.858 277 E HN 0.602 nan 8.360 nan 0.000 0.513 278 K N 0.387 120.841 120.400 0.089 0.000 2.235 278 K HA 0.536 4.855 4.320 -0.002 0.000 0.266 278 K C -0.636 175.854 176.600 -0.183 0.000 0.980 278 K CA -0.599 55.659 56.287 -0.049 0.000 0.849 278 K CB 1.738 34.224 32.500 -0.024 0.000 1.098 278 K HN -0.212 nan 8.250 nan 0.000 0.445 279 A N 4.464 126.972 122.820 -0.519 0.000 2.805 279 A HA 0.223 4.542 4.320 -0.002 0.000 0.301 279 A C -0.032 177.419 177.584 -0.221 0.000 1.557 279 A CA -0.691 50.966 52.037 -0.633 0.000 1.254 279 A CB -0.257 18.131 19.000 -1.019 0.000 1.114 279 A HN 0.583 nan 8.150 nan 0.000 0.553 280 V N 3.704 123.559 119.914 -0.099 0.000 2.529 280 V HA 0.028 4.147 4.120 -0.002 0.000 0.292 280 V C 0.881 176.962 176.094 -0.021 0.000 1.028 280 V CA 0.208 62.484 62.300 -0.039 0.000 1.074 280 V CB 0.828 32.651 31.823 0.001 0.000 0.958 280 V HN 0.818 nan 8.190 nan 0.000 0.481 281 K N 3.671 124.058 120.400 -0.020 0.000 2.205 281 K HA 0.335 4.654 4.320 -0.002 0.000 0.279 281 K C 0.010 176.618 176.600 0.013 0.000 1.027 281 K CA -0.223 56.060 56.287 -0.007 0.000 0.932 281 K CB 1.128 33.616 32.500 -0.021 0.000 1.032 281 K HN 0.670 nan 8.250 nan 0.000 0.466 282 S N 3.099 118.816 115.700 0.027 0.000 2.475 282 S HA 0.117 4.586 4.470 -0.002 0.000 0.281 282 S C 0.487 175.113 174.600 0.044 0.000 1.198 282 S CA -0.529 57.699 58.200 0.047 0.000 1.063 282 S CB 1.061 64.307 63.200 0.075 0.000 0.972 282 S HN 0.683 nan 8.310 nan 0.000 0.486 283 E N 4.152 124.378 120.200 0.044 0.000 2.099 283 E HA 0.006 4.355 4.350 -0.002 0.000 0.191 283 E C 0.847 177.483 176.600 0.059 0.000 0.962 283 E CA 0.782 57.208 56.400 0.043 0.000 0.826 283 E CB -0.389 29.330 29.700 0.033 0.000 0.788 283 E HN 0.840 nan 8.360 nan 0.000 0.461 284 N N 0.625 119.362 118.700 0.063 0.000 2.668 284 N HA 0.006 4.745 4.740 -0.002 0.000 0.201 284 N C 0.975 176.544 175.510 0.098 0.000 1.408 284 N CA 0.872 53.964 53.050 0.069 0.000 0.905 284 N CB -0.094 38.425 38.487 0.054 0.000 1.093 284 N HN 0.275 nan 8.380 nan 0.000 0.453 285 G N -1.072 107.820 108.800 0.154 0.000 2.213 285 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.236 285 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.236 285 G C 0.104 175.279 174.900 0.459 0.000 0.991 285 G CA -0.192 45.081 45.100 0.290 0.000 0.629 285 G HN 0.255 nan 8.290 nan 0.000 0.517 286 L N 0.367 121.761 121.223 0.284 0.000 2.479 286 L HA 0.691 5.030 4.340 -0.002 0.000 0.249 286 L C 0.906 177.931 176.870 0.260 0.000 1.178 286 L CA -0.599 54.411 54.840 0.284 0.000 0.811 286 L CB 0.634 42.796 42.059 0.172 0.000 1.187 286 L HN 0.109 nan 8.230 nan 0.000 0.480 287 L N -0.410 120.965 121.223 0.252 0.000 2.342 287 L HA 0.481 4.820 4.340 -0.002 0.000 0.271 287 L C -0.243 176.698 176.870 0.118 0.000 1.008 287 L CA -0.480 54.460 54.840 0.168 0.000 0.818 287 L CB 1.851 44.033 42.059 0.204 0.000 1.296 287 L HN 0.446 nan 8.230 nan 0.000 0.427 288 T N 0.545 115.137 114.554 0.064 0.000 2.767 288 T HA 0.537 4.887 4.350 -0.002 0.000 0.284 288 T C -0.216 174.525 174.700 0.068 0.000 0.973 288 T CA -0.219 61.923 62.100 0.069 0.000 0.996 288 T CB 1.401 70.293 68.868 0.040 0.000 0.927 288 T HN 0.676 nan 8.240 nan 0.000 0.456 289 T N 2.283 116.907 114.554 0.116 0.000 2.787 289 T HA 0.598 4.947 4.350 -0.002 0.000 0.297 289 T C -1.076 173.653 174.700 0.048 0.000 1.221 289 T CA -0.628 61.512 62.100 0.067 0.000 1.006 289 T CB 0.930 69.815 68.868 0.028 0.000 1.328 289 T HN 0.452 nan 8.240 nan 0.000 0.509 290 I N 2.614 123.134 120.570 -0.084 0.000 2.352 290 I HA 0.565 4.734 4.170 -0.002 0.000 0.290 290 I C 0.561 176.594 176.117 -0.140 0.000 1.036 290 I CA -0.114 61.050 61.300 -0.227 0.000 1.336 290 I CB 0.868 38.729 38.000 -0.233 0.000 1.407 290 I HN 0.735 nan 8.210 nan 0.000 0.497 291 A N 5.878 128.611 122.820 -0.146 0.000 2.616 291 A HA 0.724 5.043 4.320 -0.002 0.000 0.253 291 A C -1.103 176.435 177.584 -0.077 0.000 1.239 291 A CA -0.445 51.555 52.037 -0.062 0.000 0.914 291 A CB 1.107 20.114 19.000 0.011 0.000 1.454 291 A HN 0.669 nan 8.150 nan 0.000 0.460 292 C N -0.160 119.129 119.300 -0.019 0.000 2.351 292 C HA 0.730 5.189 4.460 -0.002 0.000 0.326 292 C C 1.007 176.089 174.990 0.153 0.000 1.272 292 C CA -0.322 58.658 59.018 -0.063 0.000 1.650 292 C CB 0.417 27.870 27.740 -0.477 0.000 2.257 292 C HN 1.006 nan 8.230 nan 0.000 0.505 293 G N 2.946 111.817 108.800 0.118 0.000 2.477 293 G HA2 0.456 4.415 3.960 -0.002 0.000 0.304 293 G HA3 0.456 4.415 3.960 -0.002 0.000 0.304 293 G C -1.521 173.601 174.900 0.370 0.000 1.175 293 G CA -0.852 44.367 45.100 0.199 0.000 0.907 293 G HN 0.507 nan 8.290 nan 0.000 0.509 294 P HA -0.086 nan 4.420 nan 0.000 0.224 294 P C 1.146 178.630 177.300 0.308 0.000 1.138 294 P CA 1.355 64.616 63.100 0.267 0.000 0.780 294 P CB 0.242 32.001 31.700 0.099 0.000 0.755 295 T N -3.320 111.379 114.554 0.241 0.000 2.959 295 T HA 0.382 4.731 4.350 -0.002 0.000 0.254 295 T C 1.333 176.087 174.700 0.090 0.000 1.003 295 T CA 0.520 62.717 62.100 0.160 0.000 0.950 295 T CB 0.355 69.283 68.868 0.099 0.000 1.090 295 T HN 0.227 nan 8.240 nan 0.000 0.503 296 G N 2.722 111.524 108.800 0.004 0.000 2.179 296 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.220 296 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.220 296 G C -0.121 174.741 174.900 -0.062 0.000 0.990 296 G CA -0.051 44.952 45.100 -0.162 0.000 0.646 296 G HN 0.614 nan 8.290 nan 0.000 0.517 297 E N 0.330 120.534 120.200 0.005 0.000 2.392 297 E HA 0.537 4.887 4.350 -0.002 0.000 0.256 297 E C 0.469 177.072 176.600 0.007 0.000 1.145 297 E CA -0.728 55.693 56.400 0.034 0.000 0.929 297 E CB 1.409 31.136 29.700 0.045 0.000 0.998 297 E HN 0.117 nan 8.360 nan 0.000 0.442 298 V N 2.321 122.232 119.914 -0.005 0.000 2.740 298 V HA 0.047 4.166 4.120 -0.002 0.000 0.303 298 V C -0.196 175.804 176.094 -0.156 0.000 1.054 298 V CA 0.255 62.486 62.300 -0.115 0.000 1.106 298 V CB 0.347 32.027 31.823 -0.237 0.000 0.957 298 V HN 0.654 nan 8.190 nan 0.000 0.486 299 N N 2.099 120.657 118.700 -0.238 0.000 2.774 299 N HA 0.602 5.341 4.740 -0.002 0.000 0.264 299 N C -1.459 173.813 175.510 -0.396 0.000 1.415 299 N CA -0.660 52.288 53.050 -0.170 0.000 0.815 299 N CB 1.304 39.793 38.487 0.003 0.000 1.514 299 N HN 0.455 nan 8.380 nan 0.000 0.523 300 Y N -0.228 120.072 120.300 0.001 0.000 2.602 300 Y HA 0.850 5.399 4.550 -0.001 0.000 0.330 300 Y C 0.021 175.930 175.900 0.016 0.000 1.114 300 Y CA -0.854 57.240 58.100 -0.009 0.000 1.182 300 Y CB 1.688 40.134 38.460 -0.022 0.000 1.305 300 Y HN 0.587 nan 8.280 nan 0.000 0.502 301 A N 0.964 123.906 122.820 0.204 0.000 2.594 301 A HA 0.681 5.000 4.320 -0.002 0.000 0.295 301 A C -2.012 175.650 177.584 0.129 0.000 1.071 301 A CA -0.733 51.386 52.037 0.137 0.000 0.685 301 A CB 1.167 20.227 19.000 0.100 0.000 1.285 301 A HN 0.703 nan 8.150 nan 0.000 0.405 302 L N 1.296 122.586 121.223 0.113 0.000 2.312 302 L HA 0.604 4.943 4.340 -0.002 0.000 0.281 302 L C 0.202 177.149 176.870 0.128 0.000 1.070 302 L CA -0.135 54.771 54.840 0.111 0.000 0.805 302 L CB 1.449 43.563 42.059 0.093 0.000 1.174 302 L HN 0.898 nan 8.230 nan 0.000 0.434 303 E N 2.280 122.576 120.200 0.160 0.000 2.275 303 E HA 0.503 4.852 4.350 -0.002 0.000 0.270 303 E C -0.954 175.791 176.600 0.243 0.000 0.882 303 E CA -0.739 55.780 56.400 0.198 0.000 0.758 303 E CB 2.080 31.914 29.700 0.224 0.000 1.195 303 E HN 0.648 nan 8.360 nan 0.000 0.419 304 G N 2.214 111.133 108.800 0.199 0.000 2.370 304 G HA2 0.614 4.573 3.960 -0.002 0.000 0.317 304 G HA3 0.614 4.573 3.960 -0.002 0.000 0.317 304 G C -0.869 174.114 174.900 0.140 0.000 1.162 304 G CA -0.319 44.874 45.100 0.155 0.000 0.922 304 G HN 0.491 nan 8.290 nan 0.000 0.454 305 A N 2.186 125.116 122.820 0.184 0.000 2.318 305 A HA 0.714 5.033 4.320 -0.002 0.000 0.324 305 A C -0.623 176.789 177.584 -0.286 0.000 1.170 305 A CA -0.568 51.506 52.037 0.061 0.000 0.810 305 A CB 1.774 21.233 19.000 0.765 0.000 1.198 305 A HN 0.846 nan 8.150 nan 0.000 0.484 306 V N 4.476 124.035 119.914 -0.591 0.000 2.357 306 V HA 0.197 4.316 4.120 -0.002 0.000 0.281 306 V C 0.277 176.247 176.094 -0.208 0.000 1.015 306 V CA -0.385 61.675 62.300 -0.401 0.000 0.827 306 V CB 0.396 32.027 31.823 -0.321 0.000 1.018 306 V HN 0.863 nan 8.190 nan 0.000 0.432 307 F N 2.578 122.444 119.950 -0.140 0.000 2.225 307 F HA -0.040 4.486 4.527 -0.001 0.000 0.302 307 F C 1.019 176.913 175.800 0.157 0.000 1.068 307 F CA 1.000 59.074 58.000 0.123 0.000 1.327 307 F CB -0.460 38.579 39.000 0.065 0.000 1.043 307 F HN 0.287 nan 8.300 nan 0.000 0.506 308 M N -1.426 118.307 119.600 0.222 0.000 2.326 308 M HA 0.610 5.089 4.480 -0.002 0.000 0.292 308 M C 0.162 176.546 176.300 0.140 0.000 1.081 308 M CA -0.392 55.021 55.300 0.187 0.000 0.919 308 M CB 1.882 34.597 32.600 0.192 0.000 1.634 308 M HN -0.017 nan 8.290 nan 0.000 0.451 309 A N 2.276 125.186 122.820 0.149 0.000 2.043 309 A HA 0.673 4.992 4.320 -0.002 0.000 0.183 309 A C 1.278 178.952 177.584 0.149 0.000 1.568 309 A CA 0.555 52.681 52.037 0.149 0.000 1.796 309 A CB -0.866 18.228 19.000 0.157 0.000 1.908 309 A HN 0.822 nan 8.150 nan 0.000 0.851 310 G N 0.185 109.086 108.800 0.168 0.000 2.498 310 G HA2 0.152 4.111 3.960 -0.002 0.000 0.219 310 G HA3 0.152 4.111 3.960 -0.002 0.000 0.219 310 G C 1.342 176.309 174.900 0.111 0.000 1.119 310 G CA 1.678 46.863 45.100 0.140 0.000 0.766 310 G HN 1.123 nan 8.290 nan 0.000 0.552 311 A N 0.494 123.381 122.820 0.112 0.000 2.066 311 A HA 0.129 4.448 4.320 -0.002 0.000 0.218 311 A C 2.630 180.215 177.584 0.003 0.000 1.157 311 A CA 1.859 53.934 52.037 0.063 0.000 0.670 311 A CB -0.292 18.753 19.000 0.074 0.000 0.804 311 A HN 0.283 nan 8.150 nan 0.000 0.453 312 S N 0.043 115.748 115.700 0.008 0.000 2.368 312 S HA -0.075 4.394 4.470 -0.002 0.000 0.224 312 S C 1.789 176.470 174.600 0.134 0.000 1.029 312 S CA 1.208 59.416 58.200 0.013 0.000 0.988 312 S CB -0.282 62.974 63.200 0.094 0.000 0.838 312 S HN 0.511 nan 8.310 nan 0.000 0.462 313 I N 2.546 123.177 120.570 0.102 0.000 2.226 313 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 313 I C 2.679 178.832 176.117 0.060 0.000 1.100 313 I CA 1.399 62.749 61.300 0.084 0.000 1.374 313 I CB -1.505 36.542 38.000 0.079 0.000 1.057 313 I HN 0.535 nan 8.210 nan 0.000 0.413 314 Q N -0.463 119.374 119.800 0.063 0.000 2.311 314 Q HA -0.217 4.122 4.340 -0.002 0.000 0.203 314 Q C 2.170 178.200 176.000 0.049 0.000 0.954 314 Q CA 0.947 56.775 55.803 0.040 0.000 0.885 314 Q CB -0.757 28.002 28.738 0.035 0.000 0.963 314 Q HN 0.518 nan 8.270 nan 0.000 0.471 315 W N 2.095 123.310 121.300 -0.141 0.000 2.333 315 W HA -0.111 4.548 4.660 -0.002 0.000 0.316 315 W C 1.623 178.068 176.519 -0.123 0.000 1.215 315 W CA 1.340 58.574 57.345 -0.186 0.000 1.278 315 W CB -0.396 28.849 29.460 -0.357 0.000 1.154 315 W HN 0.077 nan 8.180 nan 0.000 0.486 316 L N 0.331 121.442 121.223 -0.187 0.000 2.013 316 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 316 L C 2.820 179.494 176.870 -0.326 0.000 1.073 316 L CA 2.171 56.781 54.840 -0.383 0.000 0.753 316 L CB -1.037 40.939 42.059 -0.138 0.000 0.890 316 L HN 0.068 nan 8.230 nan 0.000 0.432 317 R N 0.248 120.641 120.500 -0.178 0.000 2.064 317 R HA -0.164 4.175 4.340 -0.002 0.000 0.228 317 R C 1.940 178.151 176.300 -0.148 0.000 1.144 317 R CA 2.158 58.179 56.100 -0.132 0.000 0.932 317 R CB -0.185 30.080 30.300 -0.059 0.000 0.833 317 R HN 0.416 nan 8.270 nan 0.000 0.429 318 D N -0.395 119.929 120.400 -0.126 0.000 2.149 318 D HA -0.096 4.543 4.640 -0.002 0.000 0.206 318 D C 1.784 177.996 176.300 -0.146 0.000 0.967 318 D CA 0.846 54.785 54.000 -0.102 0.000 0.848 318 D CB -0.147 40.629 40.800 -0.040 0.000 0.998 318 D HN 0.228 nan 8.370 nan 0.000 0.474 319 E N 0.400 120.453 120.200 -0.246 0.000 2.024 319 E HA 0.009 4.358 4.350 -0.002 0.000 0.190 319 E C 1.916 178.270 176.600 -0.409 0.000 0.974 319 E CA 0.532 56.762 56.400 -0.283 0.000 0.810 319 E CB -0.266 29.184 29.700 -0.416 0.000 0.775 319 E HN 0.005 nan 8.360 nan 0.000 0.453 320 M N 0.166 119.326 119.600 -0.734 0.000 2.394 320 M HA 0.006 4.485 4.480 -0.002 0.000 0.264 320 M C 0.649 176.714 176.300 -0.391 0.000 1.073 320 M CA 0.722 55.623 55.300 -0.665 0.000 1.111 320 M CB -0.256 31.760 32.600 -0.974 0.000 1.401 320 M HN 0.022 nan 8.290 nan 0.000 0.448 321 K N -1.431 118.776 120.400 -0.322 0.000 3.426 321 K HA -0.191 4.128 4.320 -0.002 0.000 0.315 321 K C 0.683 177.155 176.600 -0.213 0.000 1.293 321 K CA 0.680 56.838 56.287 -0.214 0.000 0.955 321 K CB -1.705 30.695 32.500 -0.166 0.000 1.238 321 K HN 0.355 nan 8.250 nan 0.000 0.441 322 L N 0.451 121.507 121.223 -0.278 0.000 2.549 322 L HA -0.019 4.320 4.340 -0.002 0.000 0.230 322 L C 1.186 177.848 176.870 -0.345 0.000 1.162 322 L CA 1.290 55.941 54.840 -0.313 0.000 0.834 322 L CB -0.880 40.966 42.059 -0.356 0.000 0.947 322 L HN 0.324 nan 8.230 nan 0.000 0.452 323 I N -5.996 114.443 120.570 -0.218 0.000 2.969 323 I HA 0.327 4.496 4.170 -0.002 0.000 0.307 323 I C 0.450 176.563 176.117 -0.007 0.000 1.149 323 I CA -0.827 60.408 61.300 -0.108 0.000 1.008 323 I CB 1.609 39.587 38.000 -0.036 0.000 1.232 323 I HN -0.239 nan 8.210 nan 0.000 0.435 324 N N 1.096 119.853 118.700 0.095 0.000 2.373 324 N HA 0.145 4.884 4.740 -0.002 0.000 0.181 324 N C -0.738 174.783 175.510 0.020 0.000 1.082 324 N CA 0.513 53.589 53.050 0.043 0.000 0.885 324 N CB 0.369 38.880 38.487 0.041 0.000 0.977 324 N HN 0.654 nan 8.380 nan 0.000 0.462 325 D N -2.246 118.180 120.400 0.043 0.000 2.710 325 D HA 0.180 4.819 4.640 -0.002 0.000 0.276 325 D C -0.105 176.228 176.300 0.054 0.000 1.267 325 D CA -0.494 53.522 54.000 0.027 0.000 0.772 325 D CB 0.986 41.789 40.800 0.005 0.000 1.299 325 D HN -0.116 nan 8.370 nan 0.000 0.421 326 A N -0.347 122.497 122.820 0.041 0.000 2.067 326 A HA 0.119 4.438 4.320 -0.002 0.000 0.217 326 A C 1.838 179.463 177.584 0.068 0.000 1.156 326 A CA 1.846 53.915 52.037 0.053 0.000 0.683 326 A CB -0.893 18.133 19.000 0.043 0.000 0.808 326 A HN 0.675 nan 8.150 nan 0.000 0.455 327 Y N -1.240 119.093 120.300 0.054 0.000 2.500 327 Y HA 0.043 4.592 4.550 -0.002 0.000 0.270 327 Y C 1.800 177.737 175.900 0.062 0.000 1.134 327 Y CA 0.788 58.919 58.100 0.052 0.000 1.293 327 Y CB -0.453 38.026 38.460 0.031 0.000 1.063 327 Y HN 0.407 nan 8.280 nan 0.000 0.534 328 D N -0.144 120.303 120.400 0.078 0.000 2.219 328 D HA -0.147 4.492 4.640 -0.002 0.000 0.205 328 D C 2.526 178.996 176.300 0.283 0.000 0.970 328 D CA 1.667 55.735 54.000 0.112 0.000 0.851 328 D CB -0.309 40.615 40.800 0.206 0.000 0.943 328 D HN 0.595 nan 8.370 nan 0.000 0.488 329 S N 0.905 116.748 115.700 0.238 0.000 2.372 329 S HA -0.291 4.178 4.470 -0.002 0.000 0.227 329 S C 1.928 176.612 174.600 0.140 0.000 1.044 329 S CA 1.760 60.091 58.200 0.218 0.000 1.050 329 S CB -0.466 62.804 63.200 0.117 0.000 0.901 329 S HN 0.362 nan 8.310 nan 0.000 0.447 330 E N -0.516 119.740 120.200 0.094 0.000 2.153 330 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 330 E C 1.922 178.501 176.600 -0.034 0.000 0.988 330 E CA 1.176 57.596 56.400 0.032 0.000 0.811 330 E CB -0.394 29.360 29.700 0.090 0.000 0.746 330 E HN 0.768 nan 8.360 nan 0.000 0.466 331 Y N 0.104 120.314 120.300 -0.150 0.000 2.097 331 Y HA -0.246 4.303 4.550 -0.002 0.000 0.282 331 Y C 1.643 177.313 175.900 -0.384 0.000 1.152 331 Y CA 2.162 60.079 58.100 -0.305 0.000 1.136 331 Y CB -0.459 37.725 38.460 -0.460 0.000 0.975 331 Y HN 0.060 nan 8.280 nan 0.000 0.498 332 F N -0.431 119.433 119.950 -0.143 0.000 2.234 332 F HA 0.020 4.546 4.527 -0.002 0.000 0.296 332 F C 2.555 178.145 175.800 -0.350 0.000 1.089 332 F CA 0.888 58.726 58.000 -0.271 0.000 1.343 332 F CB -1.061 37.857 39.000 -0.138 0.000 1.040 332 F HN 0.095 nan 8.300 nan 0.000 0.498 333 A N -0.120 122.600 122.820 -0.166 0.000 2.070 333 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 333 A C 2.077 179.296 177.584 -0.610 0.000 1.159 333 A CA 2.022 53.779 52.037 -0.466 0.000 0.656 333 A CB -1.333 17.224 19.000 -0.738 0.000 0.800 333 A HN 0.403 nan 8.150 nan 0.000 0.453 334 T N -4.160 110.102 114.554 -0.486 0.000 3.122 334 T HA 0.239 4.588 4.350 -0.002 0.000 0.250 334 T C 1.225 175.746 174.700 -0.298 0.000 1.067 334 T CA 0.523 62.389 62.100 -0.391 0.000 0.966 334 T CB 0.026 68.738 68.868 -0.260 0.000 1.002 334 T HN 0.323 nan 8.240 nan 0.000 0.542 335 K N 0.254 120.454 120.400 -0.334 0.000 2.486 335 K HA 0.343 4.662 4.320 -0.002 0.000 0.194 335 K C -0.051 176.425 176.600 -0.208 0.000 1.033 335 K CA 0.021 56.136 56.287 -0.288 0.000 1.004 335 K CB 0.306 32.628 32.500 -0.296 0.000 0.798 335 K HN 0.252 nan 8.250 nan 0.000 0.495 336 V N 0.470 120.260 119.914 -0.207 0.000 3.007 336 V HA 0.081 4.200 4.120 -0.002 0.000 0.311 336 V C -0.113 175.934 176.094 -0.079 0.000 1.120 336 V CA -0.768 61.445 62.300 -0.144 0.000 0.980 336 V CB 2.189 33.870 31.823 -0.236 0.000 1.033 336 V HN 0.124 nan 8.190 nan 0.000 0.429 337 Q N 2.066 121.867 119.800 0.002 0.000 2.352 337 Q HA 0.205 4.544 4.340 -0.002 0.000 0.212 337 Q C 0.136 176.187 176.000 0.085 0.000 0.888 337 Q CA 0.238 56.069 55.803 0.047 0.000 0.934 337 Q CB 0.496 29.268 28.738 0.056 0.000 1.093 337 Q HN 0.907 nan 8.270 nan 0.000 0.523 338 N N -0.931 117.821 118.700 0.087 0.000 3.277 338 N HA 0.142 4.881 4.740 -0.002 0.000 0.278 338 N C -0.119 175.457 175.510 0.109 0.000 1.544 338 N CA -0.205 52.901 53.050 0.092 0.000 0.869 338 N CB 0.627 39.172 38.487 0.098 0.000 1.584 338 N HN -0.124 nan 8.380 nan 0.000 0.564 339 T N -3.598 110.983 114.554 0.046 0.000 3.105 339 T HA 0.256 4.605 4.350 -0.002 0.000 0.253 339 T C 0.316 174.953 174.700 -0.105 0.000 1.047 339 T CA 0.007 62.127 62.100 0.034 0.000 0.944 339 T CB -0.797 68.021 68.868 -0.083 0.000 1.016 339 T HN 0.671 nan 8.240 nan 0.000 0.544 340 N N 0.913 119.542 118.700 -0.117 0.000 2.754 340 N HA -0.173 4.566 4.740 -0.002 0.000 0.248 340 N C 1.141 176.573 175.510 -0.129 0.000 1.093 340 N CA 1.405 54.335 53.050 -0.199 0.000 0.699 340 N CB -1.479 36.682 38.487 -0.544 0.000 1.016 340 N HN 0.998 nan 8.380 nan 0.000 0.552 341 G N -3.199 105.552 108.800 -0.082 0.000 2.225 341 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.254 341 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.254 341 G C 0.180 175.044 174.900 -0.060 0.000 0.988 341 G CA 0.189 45.269 45.100 -0.033 0.000 0.625 341 G HN 0.657 nan 8.290 nan 0.000 0.527 342 V N 0.769 120.614 119.914 -0.114 0.000 2.740 342 V HA 0.467 4.586 4.120 -0.002 0.000 0.303 342 V C 0.202 176.181 176.094 -0.192 0.000 1.054 342 V CA 0.290 62.557 62.300 -0.055 0.000 1.106 342 V CB 0.674 32.480 31.823 -0.028 0.000 0.957 342 V HN 0.275 nan 8.190 nan 0.000 0.486 343 Y N 2.160 122.567 120.300 0.178 0.000 2.442 343 Y HA 0.615 5.164 4.550 -0.002 0.000 0.344 343 Y C -0.150 175.898 175.900 0.246 0.000 0.976 343 Y CA -0.793 57.460 58.100 0.255 0.000 1.040 343 Y CB 2.274 40.898 38.460 0.273 0.000 1.228 343 Y HN 0.315 nan 8.280 nan 0.000 0.451 344 V N 4.045 124.242 119.914 0.472 0.000 2.448 344 V HA 0.420 4.539 4.120 -0.002 0.000 0.295 344 V C -0.799 175.539 176.094 0.407 0.000 1.025 344 V CA -0.861 61.637 62.300 0.331 0.000 0.859 344 V CB 1.711 33.692 31.823 0.263 0.000 0.988 344 V HN 0.527 nan 8.190 nan 0.000 0.431 345 V N 7.728 127.761 119.914 0.199 0.000 2.250 345 V HA 0.284 4.403 4.120 -0.002 0.000 0.268 345 V C -1.914 174.154 176.094 -0.043 0.000 1.043 345 V CA -1.431 60.954 62.300 0.141 0.000 0.814 345 V CB 1.585 33.417 31.823 0.016 0.000 1.072 345 V HN 0.791 nan 8.190 nan 0.000 0.451 346 P HA 0.077 nan 4.420 nan 0.000 0.246 346 P C 0.549 177.862 177.300 0.022 0.000 1.675 346 P CA 0.185 63.396 63.100 0.184 0.000 0.908 346 P CB 0.020 31.946 31.700 0.378 0.000 1.890 347 A N -0.274 122.352 122.820 -0.322 0.000 3.019 347 A HA 0.206 4.525 4.320 -0.002 0.000 0.262 347 A C 0.929 178.293 177.584 -0.366 0.000 1.509 347 A CA -0.497 51.385 52.037 -0.259 0.000 1.159 347 A CB -1.476 17.389 19.000 -0.226 0.000 1.042 347 A HN 0.085 nan 8.150 nan 0.000 0.641 348 F N 0.215 120.062 119.950 -0.172 0.000 2.307 348 F HA -0.117 4.409 4.527 -0.002 0.000 0.301 348 F C 2.268 177.994 175.800 -0.124 0.000 1.076 348 F CA 1.844 59.716 58.000 -0.214 0.000 1.383 348 F CB -0.237 38.579 39.000 -0.306 0.000 1.055 348 F HN 0.451 nan 8.300 nan 0.000 0.526 349 T N -2.487 112.136 114.554 0.115 0.000 3.393 349 T HA 0.625 4.974 4.350 -0.002 0.000 0.298 349 T C 0.425 175.254 174.700 0.216 0.000 1.004 349 T CA 0.025 62.201 62.100 0.127 0.000 0.956 349 T CB -0.135 68.775 68.868 0.070 0.000 1.182 349 T HN 0.561 nan 8.240 nan 0.000 0.497 350 G N 0.892 109.747 108.800 0.091 0.000 2.566 350 G HA2 0.016 3.975 3.960 -0.002 0.000 0.599 350 G HA3 0.016 3.975 3.960 -0.002 0.000 0.599 350 G C -0.375 174.442 174.900 -0.138 0.000 1.292 350 G CA -0.316 44.803 45.100 0.032 0.000 0.922 350 G HN 0.228 nan 8.290 nan 0.000 0.514 351 L N 1.068 122.147 121.223 -0.240 0.000 2.276 351 L HA 0.614 4.953 4.340 -0.002 0.000 0.194 351 L C 2.142 178.511 176.870 -0.834 0.000 1.099 351 L CA 3.221 57.831 54.840 -0.384 0.000 0.800 351 L CB -1.291 40.619 42.059 -0.248 0.000 0.994 351 L HN 2.669 nan 8.230 nan 0.000 0.475 352 G N -1.466 106.724 108.800 -1.018 0.000 2.566 352 G HA2 0.085 4.044 3.960 -0.002 0.000 0.599 352 G HA3 0.085 4.044 3.960 -0.002 0.000 0.599 352 G C -0.293 173.603 174.900 -1.672 0.000 1.292 352 G CA -0.447 43.560 45.100 -1.821 0.000 0.922 352 G HN 0.635 nan 8.290 nan 0.000 0.514 353 A N 0.497 122.321 122.820 -1.660 0.000 2.520 353 A HA 0.600 4.919 4.320 -0.002 0.000 0.245 353 A C -1.042 176.145 177.584 -0.661 0.000 1.072 353 A CA 0.237 51.649 52.037 -1.042 0.000 0.761 353 A CB 0.248 19.067 19.000 -0.300 0.000 1.004 353 A HN 0.691 nan 8.150 nan 0.000 0.499 354 P HA 0.239 nan 4.420 nan 0.000 0.274 354 P C -0.428 176.533 177.300 -0.565 0.000 1.673 354 P CA 0.305 63.067 63.100 -0.563 0.000 1.193 354 P CB -0.021 31.447 31.700 -0.386 0.000 1.571 355 Y N -1.950 118.115 120.300 -0.392 0.000 2.422 355 Y HA 0.183 4.732 4.550 -0.002 0.000 0.291 355 Y C 0.560 176.469 175.900 0.015 0.000 1.144 355 Y CA 0.105 58.112 58.100 -0.156 0.000 1.208 355 Y CB -0.625 37.718 38.460 -0.194 0.000 1.195 355 Y HN -0.138 nan 8.280 nan 0.000 0.535 356 W N 1.763 123.135 121.300 0.120 0.000 5.447 356 W HA -0.212 4.447 4.660 -0.002 0.000 0.421 356 W C -0.804 175.748 176.519 0.055 0.000 1.665 356 W CA 0.339 57.725 57.345 0.068 0.000 0.941 356 W CB -1.310 28.212 29.460 0.103 0.000 2.889 356 W HN 0.116 nan 8.180 nan 0.000 1.320 357 D N 0.446 120.922 120.400 0.126 0.000 2.408 357 D HA 0.301 4.940 4.640 -0.002 0.000 0.261 357 D C -1.037 175.254 176.300 -0.015 0.000 1.190 357 D CA -2.119 51.924 54.000 0.071 0.000 0.910 357 D CB 1.236 42.068 40.800 0.053 0.000 1.097 357 D HN -0.185 nan 8.370 nan 0.000 0.522 358 P HA -0.064 nan 4.420 nan 0.000 0.239 358 P C 0.256 177.409 177.300 -0.245 0.000 1.184 358 P CA 0.550 63.532 63.100 -0.196 0.000 0.760 358 P CB -0.038 31.403 31.700 -0.432 0.000 0.884 359 Y N -0.360 119.958 120.300 0.030 0.000 2.478 359 Y HA 0.403 4.952 4.550 -0.002 0.000 0.261 359 Y C 1.643 177.576 175.900 0.055 0.000 1.127 359 Y CA -0.713 57.402 58.100 0.026 0.000 1.288 359 Y CB -0.799 37.645 38.460 -0.026 0.000 1.084 359 Y HN -0.121 nan 8.280 nan 0.000 0.530 360 A N 1.514 124.404 122.820 0.118 0.000 2.407 360 A HA 0.572 4.891 4.320 -0.002 0.000 0.248 360 A C 0.276 177.855 177.584 -0.008 0.000 1.082 360 A CA -0.237 51.819 52.037 0.031 0.000 0.785 360 A CB 0.346 19.293 19.000 -0.089 0.000 1.020 360 A HN 0.156 nan 8.150 nan 0.000 0.489 361 R N 0.569 121.013 120.500 -0.094 0.000 2.725 361 R HA 0.436 4.775 4.340 -0.002 0.000 0.277 361 R C 0.224 176.221 176.300 -0.504 0.000 0.987 361 R CA -0.198 55.746 56.100 -0.260 0.000 0.901 361 R CB 1.528 31.702 30.300 -0.210 0.000 1.207 361 R HN 1.006 nan 8.270 nan 0.000 0.463 362 G N 0.523 108.839 108.800 -0.806 0.000 2.287 362 G HA2 0.337 4.296 3.960 -0.002 0.000 0.235 362 G HA3 0.337 4.296 3.960 -0.002 0.000 0.235 362 G C -0.544 173.907 174.900 -0.748 0.000 1.258 362 G CA 0.388 44.848 45.100 -1.065 0.000 0.884 362 G HN 0.629 nan 8.290 nan 0.000 0.518 363 A N 2.046 124.501 122.820 -0.608 0.000 2.572 363 A HA 0.748 5.067 4.320 -0.002 0.000 0.295 363 A C -0.715 176.534 177.584 -0.559 0.000 1.072 363 A CA -0.689 50.939 52.037 -0.682 0.000 0.691 363 A CB 1.433 19.874 19.000 -0.931 0.000 1.291 363 A HN 0.689 nan 8.150 nan 0.000 0.404 364 I N 1.046 121.236 120.570 -0.634 0.000 2.498 364 I HA 0.571 4.740 4.170 -0.002 0.000 0.290 364 I C -1.405 174.424 176.117 -0.479 0.000 1.032 364 I CA -0.204 60.894 61.300 -0.338 0.000 1.073 364 I CB 1.680 39.588 38.000 -0.153 0.000 1.251 364 I HN 0.593 nan 8.210 nan 0.000 0.426 365 F N 1.248 121.220 119.950 0.038 0.000 2.611 365 F HA 0.643 5.169 4.527 -0.002 0.000 0.324 365 F C 0.999 176.841 175.800 0.069 0.000 1.061 365 F CA -0.765 57.254 58.000 0.031 0.000 0.954 365 F CB 1.821 40.828 39.000 0.012 0.000 1.301 365 F HN 0.656 nan 8.300 nan 0.000 0.482 366 G N 1.680 110.634 108.800 0.257 0.000 2.225 366 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.264 366 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.264 366 G C -0.622 174.321 174.900 0.071 0.000 1.060 366 G CA -0.471 44.718 45.100 0.150 0.000 0.833 366 G HN 0.521 nan 8.290 nan 0.000 0.498 367 L N 1.117 122.372 121.223 0.052 0.000 2.331 367 L HA 0.602 4.941 4.340 -0.002 0.000 0.278 367 L C 1.227 178.098 176.870 0.001 0.000 1.106 367 L CA 0.247 55.093 54.840 0.012 0.000 0.824 367 L CB 1.175 43.238 42.059 0.007 0.000 1.142 367 L HN 0.486 nan 8.230 nan 0.000 0.443 368 T N -0.973 113.567 114.554 -0.022 0.000 2.926 368 T HA 0.326 4.675 4.350 -0.002 0.000 0.289 368 T C 0.847 175.537 174.700 -0.018 0.000 1.054 368 T CA -0.892 61.197 62.100 -0.019 0.000 1.015 368 T CB 1.784 70.639 68.868 -0.021 0.000 1.167 368 T HN 0.544 nan 8.240 nan 0.000 0.526 369 R N 0.080 120.575 120.500 -0.009 0.000 2.170 369 R HA -0.020 4.319 4.340 -0.002 0.000 0.242 369 R C 1.854 178.154 176.300 -0.001 0.000 1.145 369 R CA 1.701 57.799 56.100 -0.003 0.000 0.984 369 R CB -0.760 29.540 30.300 0.000 0.000 0.869 369 R HN 0.861 nan 8.270 nan 0.000 0.455 370 G N -0.598 108.196 108.800 -0.009 0.000 3.434 370 G HA2 0.156 4.115 3.960 -0.002 0.000 0.258 370 G HA3 0.156 4.115 3.960 -0.002 0.000 0.258 370 G C -0.392 174.513 174.900 0.009 0.000 1.128 370 G CA -0.402 44.701 45.100 0.006 0.000 0.792 370 G HN 0.038 nan 8.290 nan 0.000 0.539 371 V N 2.466 122.363 119.914 -0.028 0.000 2.427 371 V HA 0.226 4.345 4.120 -0.002 0.000 0.268 371 V C -0.011 176.182 176.094 0.165 0.000 1.046 371 V CA -0.682 61.589 62.300 -0.047 0.000 0.970 371 V CB 0.442 32.208 31.823 -0.096 0.000 1.001 371 V HN 0.632 nan 8.190 nan 0.000 0.476 372 N N 5.071 124.043 118.700 0.454 0.000 2.563 372 N HA 0.577 5.316 4.740 -0.002 0.000 0.288 372 N C 1.017 176.586 175.510 0.099 0.000 1.246 372 N CA -0.169 52.986 53.050 0.174 0.000 0.946 372 N CB 1.061 39.572 38.487 0.039 0.000 1.213 372 N HN 0.414 nan 8.380 nan 0.000 0.578 373 A N 0.305 123.100 122.820 -0.042 0.000 1.903 373 A HA -0.315 4.004 4.320 -0.002 0.000 0.219 373 A C 1.649 179.140 177.584 -0.155 0.000 1.191 373 A CA 2.080 54.047 52.037 -0.117 0.000 0.638 373 A CB -1.234 17.649 19.000 -0.196 0.000 0.823 373 A HN 0.758 nan 8.150 nan 0.000 0.451 374 N N -0.357 118.218 118.700 -0.209 0.000 2.149 374 N HA -0.165 4.574 4.740 -0.002 0.000 0.188 374 N C 1.384 176.766 175.510 -0.213 0.000 1.019 374 N CA 1.909 54.830 53.050 -0.214 0.000 0.857 374 N CB -0.778 37.556 38.487 -0.254 0.000 0.997 374 N HN 0.824 nan 8.380 nan 0.000 0.426 375 H N 0.124 119.152 119.070 -0.071 0.000 2.389 375 H HA 0.156 4.711 4.556 -0.002 0.000 0.299 375 H C 2.001 177.292 175.328 -0.060 0.000 1.081 375 H CA 0.744 56.751 56.048 -0.069 0.000 1.345 375 H CB 0.050 29.782 29.762 -0.050 0.000 1.393 375 H HN 0.143 nan 8.280 nan 0.000 0.520 376 I N 0.296 120.910 120.570 0.074 0.000 2.315 376 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 376 I C 1.811 177.939 176.117 0.019 0.000 1.117 376 I CA 1.187 62.515 61.300 0.045 0.000 1.404 376 I CB -0.138 37.881 38.000 0.032 0.000 1.071 376 I HN 0.258 nan 8.210 nan 0.000 0.419 377 I N 0.482 121.026 120.570 -0.043 0.000 2.233 377 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 377 I C 2.752 178.848 176.117 -0.036 0.000 1.093 377 I CA 1.031 62.304 61.300 -0.045 0.000 1.380 377 I CB -0.407 37.535 38.000 -0.097 0.000 1.067 377 I HN 0.159 nan 8.210 nan 0.000 0.413 378 R N 1.609 122.053 120.500 -0.093 0.000 2.127 378 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 378 R C 2.169 178.435 176.300 -0.057 0.000 1.134 378 R CA 1.663 57.676 56.100 -0.145 0.000 0.975 378 R CB -0.212 29.944 30.300 -0.241 0.000 0.865 378 R HN 0.369 nan 8.270 nan 0.000 0.447 379 A N -0.148 122.663 122.820 -0.016 0.000 1.970 379 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 379 A C 2.065 179.701 177.584 0.087 0.000 1.170 379 A CA 1.475 53.525 52.037 0.023 0.000 0.645 379 A CB -0.534 18.491 19.000 0.041 0.000 0.816 379 A HN 0.460 nan 8.150 nan 0.000 0.447 380 T N 1.172 115.787 114.554 0.100 0.000 2.684 380 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 380 T C 1.832 176.588 174.700 0.093 0.000 1.036 380 T CA 1.583 63.766 62.100 0.138 0.000 1.148 380 T CB -0.531 68.429 68.868 0.154 0.000 0.863 380 T HN 0.381 nan 8.240 nan 0.000 0.436 381 L N 0.952 122.211 121.223 0.061 0.000 1.990 381 L HA -0.179 4.160 4.340 -0.002 0.000 0.213 381 L C 2.787 179.611 176.870 -0.077 0.000 1.072 381 L CA 1.744 56.612 54.840 0.046 0.000 0.755 381 L CB -0.861 41.302 42.059 0.174 0.000 0.889 381 L HN 0.387 nan 8.230 nan 0.000 0.432 382 E N 0.408 120.484 120.200 -0.207 0.000 2.118 382 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 382 E C 2.243 178.603 176.600 -0.400 0.000 0.992 382 E CA 1.568 57.681 56.400 -0.478 0.000 0.804 382 E CB -0.238 29.069 29.700 -0.656 0.000 0.741 382 E HN 0.597 nan 8.360 nan 0.000 0.458 383 S N 1.110 116.784 115.700 -0.042 0.000 2.419 383 S HA -0.174 4.295 4.470 -0.002 0.000 0.235 383 S C 2.029 176.580 174.600 -0.081 0.000 1.019 383 S CA 0.767 58.985 58.200 0.030 0.000 0.982 383 S CB -0.452 62.906 63.200 0.264 0.000 0.789 383 S HN 0.179 nan 8.310 nan 0.000 0.490 384 I N 2.276 122.825 120.570 -0.034 0.000 2.113 384 I HA -0.175 3.994 4.170 -0.002 0.000 0.238 384 I C 3.089 179.189 176.117 -0.029 0.000 1.070 384 I CA 1.279 62.592 61.300 0.023 0.000 1.332 384 I CB -0.772 37.282 38.000 0.090 0.000 1.044 384 I HN 0.400 nan 8.210 nan 0.000 0.402 385 A N 0.164 122.923 122.820 -0.101 0.000 1.940 385 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 385 A C 2.177 179.598 177.584 -0.272 0.000 1.176 385 A CA 1.651 53.599 52.037 -0.148 0.000 0.631 385 A CB -0.988 17.988 19.000 -0.041 0.000 0.814 385 A HN 0.396 nan 8.150 nan 0.000 0.446 386 Y N -0.066 120.070 120.300 -0.273 0.000 2.097 386 Y HA -0.254 4.295 4.550 -0.002 0.000 0.282 386 Y C 2.733 178.341 175.900 -0.488 0.000 1.152 386 Y CA 1.402 59.088 58.100 -0.690 0.000 1.136 386 Y CB -1.190 36.107 38.460 -1.938 0.000 0.975 386 Y HN 0.436 nan 8.280 nan 0.000 0.498 387 Q N -0.685 118.998 119.800 -0.195 0.000 2.045 387 Q HA -0.222 4.118 4.340 -0.002 0.000 0.206 387 Q C 2.170 178.189 176.000 0.033 0.000 0.991 387 Q CA 2.633 58.476 55.803 0.066 0.000 0.851 387 Q CB -0.480 28.293 28.738 0.058 0.000 0.911 387 Q HN 0.467 nan 8.270 nan 0.000 0.418 388 T N 0.435 114.969 114.554 -0.034 0.000 2.635 388 T HA -0.257 4.092 4.350 -0.002 0.000 0.267 388 T C 1.682 176.361 174.700 -0.035 0.000 1.040 388 T CA 1.754 63.824 62.100 -0.050 0.000 1.156 388 T CB -0.323 68.522 68.868 -0.037 0.000 0.863 388 T HN 0.312 nan 8.240 nan 0.000 0.430 389 R N 0.949 121.415 120.500 -0.057 0.000 2.103 389 R HA -0.162 4.177 4.340 -0.002 0.000 0.242 389 R C 1.993 178.305 176.300 0.020 0.000 1.142 389 R CA 1.945 57.986 56.100 -0.098 0.000 0.960 389 R CB -0.398 29.730 30.300 -0.287 0.000 0.858 389 R HN 0.269 nan 8.270 nan 0.000 0.439 390 D N -0.230 120.269 120.400 0.166 0.000 2.127 390 D HA -0.194 4.445 4.640 -0.002 0.000 0.190 390 D C 1.877 178.220 176.300 0.072 0.000 1.000 390 D CA 2.110 56.248 54.000 0.229 0.000 0.839 390 D CB -0.310 40.633 40.800 0.239 0.000 0.955 390 D HN 0.295 nan 8.370 nan 0.000 0.446 391 V N -0.477 119.450 119.914 0.022 0.000 2.667 391 V HA -0.039 4.080 4.120 -0.002 0.000 0.252 391 V C 2.262 178.363 176.094 0.012 0.000 1.065 391 V CA 1.021 63.318 62.300 -0.007 0.000 1.083 391 V CB -0.692 31.116 31.823 -0.025 0.000 0.692 391 V HN 0.212 nan 8.190 nan 0.000 0.468 392 L N 0.157 121.383 121.223 0.006 0.000 2.046 392 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 392 L C 2.878 179.757 176.870 0.017 0.000 1.077 392 L CA 2.052 56.895 54.840 0.005 0.000 0.747 392 L CB -0.494 41.554 42.059 -0.018 0.000 0.896 392 L HN 0.319 nan 8.230 nan 0.000 0.432 393 E N 0.382 120.595 120.200 0.022 0.000 2.070 393 E HA -0.297 4.052 4.350 -0.002 0.000 0.197 393 E C 2.173 178.798 176.600 0.042 0.000 1.004 393 E CA 1.500 57.924 56.400 0.039 0.000 0.805 393 E CB -0.405 29.344 29.700 0.082 0.000 0.744 393 E HN 0.707 nan 8.360 nan 0.000 0.451 394 A N 1.290 124.132 122.820 0.038 0.000 1.908 394 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 394 A C 2.238 179.850 177.584 0.046 0.000 1.181 394 A CA 2.055 54.114 52.037 0.038 0.000 0.627 394 A CB -0.552 18.464 19.000 0.026 0.000 0.818 394 A HN 0.247 nan 8.150 nan 0.000 0.445 395 M N -0.156 119.471 119.600 0.046 0.000 2.073 395 M HA -0.265 4.214 4.480 -0.002 0.000 0.258 395 M C 2.140 178.467 176.300 0.046 0.000 1.070 395 M CA 2.352 57.682 55.300 0.050 0.000 1.103 395 M CB -0.500 32.128 32.600 0.047 0.000 1.321 395 M HN 0.523 nan 8.290 nan 0.000 0.405 396 Q N -0.422 119.402 119.800 0.041 0.000 2.119 396 Q HA -0.049 4.290 4.340 -0.002 0.000 0.201 396 Q C 2.127 178.151 176.000 0.040 0.000 0.972 396 Q CA 1.302 57.130 55.803 0.042 0.000 0.847 396 Q CB -0.415 28.347 28.738 0.040 0.000 0.903 396 Q HN 0.711 nan 8.270 nan 0.000 0.433 397 A N 1.948 124.792 122.820 0.040 0.000 1.837 397 A HA -0.300 4.019 4.320 -0.002 0.000 0.216 397 A C 1.675 179.281 177.584 0.037 0.000 1.210 397 A CA 1.984 54.044 52.037 0.038 0.000 0.632 397 A CB -0.955 18.069 19.000 0.040 0.000 0.843 397 A HN 0.264 nan 8.150 nan 0.000 0.448 398 D N -0.215 120.210 120.400 0.041 0.000 2.242 398 D HA -0.222 4.417 4.640 -0.002 0.000 0.193 398 D C 2.532 178.854 176.300 0.037 0.000 1.005 398 D CA 2.673 56.697 54.000 0.041 0.000 0.856 398 D CB -0.832 39.999 40.800 0.052 0.000 1.001 398 D HN 0.572 nan 8.370 nan 0.000 0.452 399 S N -0.637 115.088 115.700 0.041 0.000 2.380 399 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 399 S C 1.959 176.579 174.600 0.033 0.000 1.043 399 S CA 2.636 60.860 58.200 0.039 0.000 1.038 399 S CB -0.517 62.709 63.200 0.045 0.000 0.872 399 S HN 0.608 nan 8.310 nan 0.000 0.456 400 G N 0.590 109.411 108.800 0.034 0.000 2.234 400 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.235 400 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.235 400 G C 0.093 175.013 174.900 0.033 0.000 0.997 400 G CA 0.138 45.257 45.100 0.030 0.000 0.623 400 G HN 0.635 nan 8.290 nan 0.000 0.514 401 I N 0.424 121.016 120.570 0.037 0.000 3.021 401 I HA 0.604 4.773 4.170 -0.002 0.000 0.303 401 I C 0.978 177.131 176.117 0.060 0.000 1.044 401 I CA -0.476 60.849 61.300 0.041 0.000 1.266 401 I CB 0.930 38.952 38.000 0.036 0.000 1.447 401 I HN 0.039 nan 8.210 nan 0.000 0.593 402 R N 3.644 124.197 120.500 0.088 0.000 2.797 402 R HA 0.312 4.651 4.340 -0.002 0.000 0.274 402 R C -1.797 174.657 176.300 0.256 0.000 1.652 402 R CA -0.856 55.327 56.100 0.139 0.000 1.175 402 R CB 0.686 31.084 30.300 0.163 0.000 1.283 402 R HN 0.410 nan 8.270 nan 0.000 0.513 403 L N 4.073 125.402 121.223 0.178 0.000 2.525 403 L HA 0.019 4.358 4.340 -0.002 0.000 0.278 403 L C 1.368 178.417 176.870 0.297 0.000 1.218 403 L CA 0.707 55.666 54.840 0.199 0.000 0.878 403 L CB 0.162 42.277 42.059 0.093 0.000 1.127 403 L HN 0.494 nan 8.230 nan 0.000 0.492 404 H N 1.675 120.749 119.070 0.007 0.000 2.553 404 H HA 0.636 5.191 4.556 -0.002 0.000 0.265 404 H C 0.260 175.592 175.328 0.006 0.000 0.964 404 H CA 0.385 56.436 56.048 0.005 0.000 1.156 404 H CB 0.400 30.165 29.762 0.005 0.000 1.411 404 H HN 0.658 nan 8.280 nan 0.000 0.558 405 A N -0.042 122.839 122.820 0.101 0.000 2.569 405 A HA 0.379 4.698 4.320 -0.002 0.000 0.292 405 A C -1.927 175.692 177.584 0.058 0.000 1.032 405 A CA -0.730 51.343 52.037 0.060 0.000 0.669 405 A CB 0.701 19.740 19.000 0.065 0.000 1.290 405 A HN 0.105 nan 8.150 nan 0.000 0.422 406 L N 1.707 122.960 121.223 0.050 0.000 2.319 406 L HA 0.675 5.014 4.340 -0.002 0.000 0.281 406 L C -0.000 176.913 176.870 0.073 0.000 1.005 406 L CA -0.654 54.220 54.840 0.056 0.000 0.828 406 L CB 1.382 43.469 42.059 0.046 0.000 1.227 406 L HN 0.995 nan 8.230 nan 0.000 0.415 407 R N 4.472 125.015 120.500 0.073 0.000 2.340 407 R HA 0.577 4.916 4.340 -0.002 0.000 0.300 407 R C -1.142 175.221 176.300 0.105 0.000 1.069 407 R CA -0.262 55.886 56.100 0.080 0.000 0.984 407 R CB 1.010 31.347 30.300 0.063 0.000 1.003 407 R HN 0.424 nan 8.270 nan 0.000 0.459 408 V N 0.423 120.412 119.914 0.125 0.000 3.155 408 V HA 0.849 4.968 4.120 -0.002 0.000 0.313 408 V C -0.876 175.310 176.094 0.155 0.000 1.162 408 V CA -0.563 61.845 62.300 0.180 0.000 1.048 408 V CB 2.097 34.051 31.823 0.219 0.000 1.092 408 V HN 1.044 nan 8.190 nan 0.000 0.447 409 D N -1.833 118.691 120.400 0.206 0.000 2.725 409 D HA 0.725 5.364 4.640 -0.002 0.000 0.292 409 D C -0.240 176.196 176.300 0.227 0.000 1.288 409 D CA 0.131 54.229 54.000 0.163 0.000 0.784 409 D CB 1.017 41.881 40.800 0.107 0.000 1.308 409 D HN 1.943 nan 8.370 nan 0.000 0.429 410 G N -2.074 106.823 108.800 0.162 0.000 2.381 410 G HA2 0.436 4.395 3.960 -0.002 0.000 0.672 410 G HA3 0.436 4.395 3.960 -0.002 0.000 0.672 410 G C 0.596 175.581 174.900 0.142 0.000 1.324 410 G CA 0.056 45.263 45.100 0.177 0.000 0.975 410 G HN 1.210 nan 8.290 nan 0.000 0.593 411 G N -0.020 108.861 108.800 0.135 0.000 2.414 411 G HA2 0.295 4.254 3.960 -0.002 0.000 0.215 411 G HA3 0.295 4.254 3.960 -0.002 0.000 0.215 411 G C 2.200 177.148 174.900 0.081 0.000 1.188 411 G CA 2.611 47.770 45.100 0.098 0.000 0.783 411 G HN 2.066 nan 8.290 nan 0.000 0.537 412 A N 0.618 123.502 122.820 0.107 0.000 2.194 412 A HA 0.016 4.335 4.320 -0.002 0.000 0.220 412 A C 2.588 180.123 177.584 -0.082 0.000 1.162 412 A CA 2.134 54.194 52.037 0.037 0.000 0.674 412 A CB -0.727 18.325 19.000 0.086 0.000 0.789 412 A HN 1.023 nan 8.150 nan 0.000 0.470 413 V N -2.862 117.011 119.914 -0.068 0.000 2.720 413 V HA -0.090 4.029 4.120 -0.002 0.000 0.256 413 V C 2.317 178.370 176.094 -0.069 0.000 1.082 413 V CA 1.776 63.992 62.300 -0.140 0.000 1.101 413 V CB -1.435 30.350 31.823 -0.063 0.000 0.693 413 V HN 0.507 nan 8.190 nan 0.000 0.479 414 A N 0.779 123.592 122.820 -0.012 0.000 2.015 414 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 414 A C 1.442 179.040 177.584 0.023 0.000 1.163 414 A CA 1.172 53.223 52.037 0.024 0.000 0.646 414 A CB -1.094 17.930 19.000 0.040 0.000 0.806 414 A HN 0.712 nan 8.150 nan 0.000 0.448 415 N N 0.935 119.627 118.700 -0.013 0.000 2.434 415 N HA -0.017 4.722 4.740 -0.002 0.000 0.268 415 N C 0.797 176.287 175.510 -0.033 0.000 1.256 415 N CA 0.162 53.218 53.050 0.008 0.000 0.914 415 N CB 0.205 38.694 38.487 0.004 0.000 1.088 415 N HN 0.441 nan 8.380 nan 0.000 0.478 416 N N 3.050 121.787 118.700 0.061 0.000 2.376 416 N HA -0.122 4.617 4.740 -0.002 0.000 0.177 416 N C 1.154 176.663 175.510 -0.002 0.000 1.024 416 N CA 0.364 53.458 53.050 0.074 0.000 0.893 416 N CB -0.031 38.629 38.487 0.289 0.000 0.980 416 N HN 0.521 nan 8.380 nan 0.000 0.439 417 F N 3.074 123.000 119.950 -0.039 0.000 2.026 417 F HA -0.135 4.391 4.527 -0.002 0.000 0.296 417 F C 2.274 178.021 175.800 -0.088 0.000 1.133 417 F CA 1.144 59.119 58.000 -0.042 0.000 1.188 417 F CB -0.722 38.250 39.000 -0.046 0.000 0.968 417 F HN -0.118 nan 8.300 nan 0.000 0.476 418 L N -0.131 120.927 121.223 -0.275 0.000 2.021 418 L HA -0.327 4.012 4.340 -0.002 0.000 0.215 418 L C 2.493 179.084 176.870 -0.466 0.000 1.074 418 L CA 1.844 56.473 54.840 -0.352 0.000 0.760 418 L CB -0.460 41.468 42.059 -0.219 0.000 0.889 418 L HN 0.318 nan 8.230 nan 0.000 0.433 419 M N -1.104 118.155 119.600 -0.569 0.000 2.067 419 M HA -0.253 4.226 4.480 -0.002 0.000 0.260 419 M C 2.190 177.966 176.300 -0.872 0.000 1.069 419 M CA 1.740 56.491 55.300 -0.915 0.000 1.117 419 M CB -1.312 30.354 32.600 -1.556 0.000 1.334 419 M HN 0.287 nan 8.290 nan 0.000 0.407 420 Q N 0.320 119.725 119.800 -0.657 0.000 2.030 420 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 420 Q C 1.946 177.788 176.000 -0.262 0.000 0.986 420 Q CA 1.868 57.511 55.803 -0.266 0.000 0.843 420 Q CB -0.864 27.853 28.738 -0.036 0.000 0.904 420 Q HN 0.410 nan 8.270 nan 0.000 0.420 421 F N 0.815 120.445 119.950 -0.533 0.000 2.161 421 F HA -0.235 4.291 4.527 -0.002 0.000 0.300 421 F C 2.263 177.836 175.800 -0.378 0.000 1.089 421 F CA 2.040 59.738 58.000 -0.504 0.000 1.282 421 F CB -0.419 38.109 39.000 -0.786 0.000 1.010 421 F HN 0.265 nan 8.300 nan 0.000 0.485 422 Q N 0.113 119.702 119.800 -0.352 0.000 2.061 422 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 422 Q C 2.495 178.297 176.000 -0.330 0.000 0.984 422 Q CA 2.392 57.993 55.803 -0.335 0.000 0.846 422 Q CB -0.819 27.767 28.738 -0.253 0.000 0.902 422 Q HN 0.403 nan 8.270 nan 0.000 0.421 423 S N -0.294 115.241 115.700 -0.275 0.000 2.353 423 S HA -0.184 4.285 4.470 -0.002 0.000 0.222 423 S C 1.434 175.905 174.600 -0.215 0.000 1.035 423 S CA 1.602 59.692 58.200 -0.183 0.000 1.025 423 S CB -0.622 62.523 63.200 -0.091 0.000 0.902 423 S HN 0.537 nan 8.310 nan 0.000 0.440 424 D N 0.925 121.167 120.400 -0.263 0.000 2.149 424 D HA -0.075 4.564 4.640 -0.002 0.000 0.198 424 D C 1.795 177.887 176.300 -0.347 0.000 0.990 424 D CA 0.801 54.643 54.000 -0.264 0.000 0.839 424 D CB -0.431 40.216 40.800 -0.254 0.000 0.948 424 D HN 0.354 nan 8.370 nan 0.000 0.460 425 I N 0.384 120.624 120.570 -0.550 0.000 2.546 425 I HA -0.134 4.035 4.170 -0.002 0.000 0.255 425 I C 1.824 177.741 176.117 -0.333 0.000 1.163 425 I CA 0.650 61.644 61.300 -0.510 0.000 1.457 425 I CB -0.188 37.338 38.000 -0.790 0.000 1.092 425 I HN -0.066 nan 8.210 nan 0.000 0.434 426 L N 0.280 121.332 121.223 -0.287 0.000 2.253 426 L HA 0.320 4.659 4.340 -0.002 0.000 0.205 426 L C 1.737 178.509 176.870 -0.163 0.000 1.078 426 L CA 1.307 56.019 54.840 -0.214 0.000 0.805 426 L CB -1.136 40.820 42.059 -0.173 0.000 0.963 426 L HN 0.399 nan 8.230 nan 0.000 0.459 427 G N -0.424 108.285 108.800 -0.152 0.000 2.147 427 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.244 427 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.244 427 G C 0.524 175.361 174.900 -0.104 0.000 1.005 427 G CA 0.592 45.623 45.100 -0.114 0.000 0.713 427 G HN 0.401 nan 8.290 nan 0.000 0.515 428 T N -0.656 113.838 114.554 -0.100 0.000 2.887 428 T HA 0.633 4.982 4.350 -0.002 0.000 0.288 428 T C 0.622 175.296 174.700 -0.043 0.000 1.021 428 T CA -0.652 61.401 62.100 -0.079 0.000 1.000 428 T CB 1.031 69.856 68.868 -0.073 0.000 1.034 428 T HN 0.432 nan 8.240 nan 0.000 0.467 429 R N 1.210 121.699 120.500 -0.017 0.000 2.694 429 R HA 0.528 4.867 4.340 -0.002 0.000 0.268 429 R C -0.888 175.438 176.300 0.045 0.000 1.061 429 R CA -0.247 55.868 56.100 0.024 0.000 1.133 429 R CB 0.547 30.865 30.300 0.029 0.000 1.020 429 R HN 0.323 nan 8.270 nan 0.000 0.475 430 V N 2.350 122.322 119.914 0.097 0.000 2.577 430 V HA 0.220 4.339 4.120 -0.002 0.000 0.303 430 V C -0.847 175.354 176.094 0.178 0.000 1.042 430 V CA -0.836 61.534 62.300 0.118 0.000 0.872 430 V CB 1.803 33.675 31.823 0.081 0.000 0.998 430 V HN 0.771 nan 8.190 nan 0.000 0.423 431 E N 4.394 124.670 120.200 0.127 0.000 2.133 431 E HA 0.564 4.913 4.350 -0.002 0.000 0.274 431 E C -0.544 176.133 176.600 0.128 0.000 0.930 431 E CA -0.774 55.696 56.400 0.117 0.000 0.770 431 E CB 2.249 31.992 29.700 0.071 0.000 1.104 431 E HN 0.520 nan 8.360 nan 0.000 0.403 432 R N 4.550 125.143 120.500 0.154 0.000 2.310 432 R HA 0.316 4.655 4.340 -0.002 0.000 0.324 432 R C -2.555 173.798 176.300 0.088 0.000 0.955 432 R CA -2.079 54.107 56.100 0.142 0.000 0.830 432 R CB 1.047 31.487 30.300 0.234 0.000 1.154 432 R HN 0.353 nan 8.270 nan 0.000 0.458 433 P HA 0.060 nan 4.420 nan 0.000 0.274 433 P C -0.112 177.213 177.300 0.041 0.000 1.256 433 P CA -0.135 62.994 63.100 0.047 0.000 0.795 433 P CB 0.900 32.626 31.700 0.043 0.000 1.038 434 E N 0.170 120.388 120.200 0.030 0.000 2.072 434 E HA -0.054 4.295 4.350 -0.002 0.000 0.191 434 E C -0.071 176.546 176.600 0.029 0.000 0.985 434 E CA 0.970 57.386 56.400 0.026 0.000 0.801 434 E CB -0.017 29.695 29.700 0.020 0.000 0.750 434 E HN 0.132 nan 8.360 nan 0.000 0.452 435 V N 2.108 122.038 119.914 0.027 0.000 2.333 435 V HA 0.200 4.319 4.120 -0.002 0.000 0.274 435 V C 0.310 176.420 176.094 0.027 0.000 1.028 435 V CA -0.376 61.938 62.300 0.023 0.000 0.851 435 V CB 1.338 33.170 31.823 0.014 0.000 1.000 435 V HN 0.146 nan 8.190 nan 0.000 0.456 436 R N 1.810 122.330 120.500 0.034 0.000 2.275 436 R HA 0.075 4.414 4.340 -0.002 0.000 0.199 436 R C 0.777 177.102 176.300 0.042 0.000 0.989 436 R CA 0.264 56.391 56.100 0.046 0.000 1.016 436 R CB -0.152 30.180 30.300 0.055 0.000 0.918 436 R HN 0.739 nan 8.270 nan 0.000 0.473 437 E N 0.542 120.756 120.200 0.024 0.000 2.351 437 E HA -0.012 4.337 4.350 -0.002 0.000 0.236 437 E C 0.845 177.436 176.600 -0.015 0.000 1.341 437 E CA 0.026 56.434 56.400 0.013 0.000 1.579 437 E CB 0.203 29.908 29.700 0.008 0.000 1.393 437 E HN 0.129 nan 8.360 nan 0.000 0.438 438 V N -2.381 117.527 119.914 -0.011 0.000 3.330 438 V HA -0.178 3.941 4.120 -0.002 0.000 0.273 438 V C 1.521 177.580 176.094 -0.059 0.000 1.179 438 V CA 1.693 63.962 62.300 -0.051 0.000 1.174 438 V CB -0.345 31.459 31.823 -0.031 0.000 0.794 438 V HN 0.287 nan 8.190 nan 0.000 0.527 439 T N 0.566 115.105 114.554 -0.024 0.000 2.942 439 T HA 0.200 4.549 4.350 -0.002 0.000 0.265 439 T C 1.976 176.657 174.700 -0.032 0.000 1.062 439 T CA 1.515 63.607 62.100 -0.014 0.000 1.139 439 T CB -0.128 68.747 68.868 0.011 0.000 0.883 439 T HN 0.765 nan 8.240 nan 0.000 0.468 440 A N 0.715 123.508 122.820 -0.045 0.000 2.021 440 A HA 0.226 4.545 4.320 -0.002 0.000 0.216 440 A C 2.169 179.692 177.584 -0.103 0.000 1.163 440 A CA 0.604 52.613 52.037 -0.045 0.000 0.676 440 A CB -0.534 18.451 19.000 -0.024 0.000 0.818 440 A HN 0.456 nan 8.150 nan 0.000 0.453 441 L N -0.587 120.508 121.223 -0.212 0.000 2.083 441 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 441 L C 2.770 179.239 176.870 -0.669 0.000 1.083 441 L CA 1.190 55.722 54.840 -0.514 0.000 0.752 441 L CB -0.678 40.989 42.059 -0.654 0.000 0.899 441 L HN 0.503 nan 8.230 nan 0.000 0.433 442 G N -0.634 107.985 108.800 -0.301 0.000 2.404 442 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.215 442 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.215 442 G C 1.733 176.699 174.900 0.109 0.000 1.174 442 G CA 0.672 45.769 45.100 -0.005 0.000 0.780 442 G HN 0.455 nan 8.290 nan 0.000 0.537 443 A N 0.822 123.663 122.820 0.037 0.000 2.019 443 A HA 0.349 4.668 4.320 -0.002 0.000 0.219 443 A C 2.668 180.319 177.584 0.112 0.000 1.164 443 A CA 2.071 54.146 52.037 0.062 0.000 0.644 443 A CB -0.462 18.557 19.000 0.031 0.000 0.805 443 A HN 0.655 nan 8.150 nan 0.000 0.449 444 A N -1.049 121.835 122.820 0.107 0.000 1.843 444 A HA 0.073 4.392 4.320 -0.002 0.000 0.213 444 A C 2.008 179.875 177.584 0.472 0.000 1.202 444 A CA 1.216 53.387 52.037 0.224 0.000 0.607 444 A CB -0.833 18.281 19.000 0.190 0.000 0.847 444 A HN 0.450 nan 8.150 nan 0.000 0.445 445 Y N 0.500 120.946 120.300 0.242 0.000 2.181 445 Y HA -0.204 4.344 4.550 -0.002 0.000 0.284 445 Y C 2.246 178.346 175.900 0.333 0.000 1.179 445 Y CA 0.765 59.013 58.100 0.246 0.000 1.179 445 Y CB -1.007 37.529 38.460 0.128 0.000 0.973 445 Y HN 0.188 nan 8.280 nan 0.000 0.519 446 L N -1.147 120.321 121.223 0.409 0.000 2.023 446 L HA -0.176 4.163 4.340 -0.002 0.000 0.205 446 L C 2.673 179.652 176.870 0.182 0.000 1.073 446 L CA 1.197 56.162 54.840 0.207 0.000 0.745 446 L CB -0.957 41.131 42.059 0.048 0.000 0.900 446 L HN 0.140 nan 8.230 nan 0.000 0.435 447 A N 0.179 123.106 122.820 0.179 0.000 1.978 447 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 447 A C 2.300 179.975 177.584 0.151 0.000 1.170 447 A CA 1.835 53.946 52.037 0.124 0.000 0.636 447 A CB -1.082 17.977 19.000 0.099 0.000 0.810 447 A HN 0.493 nan 8.150 nan 0.000 0.448 448 G N -0.921 108.057 108.800 0.296 0.000 2.430 448 G HA2 0.053 4.012 3.960 -0.002 0.000 0.216 448 G HA3 0.053 4.012 3.960 -0.002 0.000 0.216 448 G C 1.351 176.468 174.900 0.362 0.000 1.146 448 G CA 0.817 46.129 45.100 0.354 0.000 0.793 448 G HN 0.338 nan 8.290 nan 0.000 0.537 449 L N 1.453 122.898 121.223 0.370 0.000 2.046 449 L HA 0.119 4.458 4.340 -0.002 0.000 0.208 449 L C 3.234 180.197 176.870 0.154 0.000 1.077 449 L CA 1.581 56.585 54.840 0.273 0.000 0.747 449 L CB -0.792 41.419 42.059 0.252 0.000 0.896 449 L HN 0.266 nan 8.230 nan 0.000 0.432 450 A N -0.678 122.206 122.820 0.108 0.000 1.927 450 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 450 A C 1.732 179.327 177.584 0.018 0.000 1.185 450 A CA 2.344 54.393 52.037 0.022 0.000 0.639 450 A CB -0.921 18.052 19.000 -0.046 0.000 0.820 450 A HN 0.421 nan 8.150 nan 0.000 0.451 451 V N -5.074 114.869 119.914 0.049 0.000 3.006 451 V HA 0.635 4.754 4.120 -0.002 0.000 0.357 451 V C 0.958 177.083 176.094 0.052 0.000 1.377 451 V CA 0.472 62.793 62.300 0.035 0.000 1.198 451 V CB -0.737 31.098 31.823 0.021 0.000 1.216 451 V HN 1.664 nan 8.190 nan 0.000 0.520 452 G N 0.394 109.233 108.800 0.065 0.000 2.168 452 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.263 452 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.263 452 G C 0.424 175.322 174.900 -0.003 0.000 0.977 452 G CA 0.764 45.885 45.100 0.036 0.000 0.659 452 G HN 0.710 nan 8.290 nan 0.000 0.533 453 F N 0.151 120.026 119.950 -0.126 0.000 2.095 453 F HA 0.219 4.744 4.527 -0.002 0.000 0.298 453 F C 1.235 176.753 175.800 -0.471 0.000 1.104 453 F CA 1.737 59.521 58.000 -0.361 0.000 1.232 453 F CB 0.113 38.782 39.000 -0.552 0.000 0.987 453 F HN 0.275 nan 8.300 nan 0.000 0.475 454 W N -0.058 121.312 121.300 0.117 0.000 2.936 454 W HA 0.253 4.913 4.660 -0.000 0.000 0.338 454 W C 0.709 177.248 176.519 0.033 0.000 1.121 454 W CA -0.483 56.882 57.345 0.034 0.000 1.209 454 W CB 1.195 30.636 29.460 -0.033 0.000 1.420 454 W HN -0.085 nan 8.180 nan 0.000 0.516 455 Q N 1.084 121.024 119.800 0.233 0.000 2.204 455 Q HA -0.017 4.322 4.340 -0.002 0.000 0.198 455 Q C 0.558 176.634 176.000 0.126 0.000 0.946 455 Q CA 1.163 57.047 55.803 0.135 0.000 0.859 455 Q CB 0.303 29.087 28.738 0.076 0.000 0.946 455 Q HN 0.476 nan 8.270 nan 0.000 0.474 456 N N -1.780 116.990 118.700 0.116 0.000 3.020 456 N HA 0.150 4.889 4.740 -0.002 0.000 0.248 456 N C -0.132 175.356 175.510 -0.037 0.000 1.480 456 N CA -0.628 52.453 53.050 0.052 0.000 0.874 456 N CB 0.637 39.141 38.487 0.027 0.000 1.433 456 N HN -0.066 nan 8.380 nan 0.000 0.530 457 L N 0.198 121.376 121.223 -0.075 0.000 2.141 457 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 457 L C 1.139 177.888 176.870 -0.202 0.000 1.094 457 L CA 1.460 56.184 54.840 -0.192 0.000 0.763 457 L CB -0.465 41.504 42.059 -0.150 0.000 0.908 457 L HN 0.581 nan 8.230 nan 0.000 0.437 458 D N -0.353 119.976 120.400 -0.118 0.000 2.350 458 D HA -0.166 4.473 4.640 -0.002 0.000 0.216 458 D C 1.659 177.893 176.300 -0.110 0.000 0.968 458 D CA 0.716 54.656 54.000 -0.099 0.000 0.894 458 D CB 0.131 40.899 40.800 -0.053 0.000 0.909 458 D HN 0.528 nan 8.370 nan 0.000 0.520 459 E N 0.419 120.541 120.200 -0.130 0.000 2.152 459 E HA -0.035 4.314 4.350 -0.002 0.000 0.192 459 E C 1.476 177.939 176.600 -0.229 0.000 0.983 459 E CA 0.482 56.811 56.400 -0.119 0.000 0.818 459 E CB 0.147 29.817 29.700 -0.050 0.000 0.758 459 E HN 0.315 nan 8.360 nan 0.000 0.467 460 L N 1.247 122.235 121.223 -0.391 0.000 2.791 460 L HA 0.105 4.444 4.340 -0.002 0.000 0.239 460 L C 1.736 178.444 176.870 -0.270 0.000 1.203 460 L CA -0.164 54.404 54.840 -0.454 0.000 1.002 460 L CB 0.049 41.581 42.059 -0.878 0.000 1.295 460 L HN -0.025 nan 8.230 nan 0.000 0.504 461 Q N 0.167 119.857 119.800 -0.185 0.000 2.250 461 Q HA -0.038 4.301 4.340 -0.002 0.000 0.200 461 Q C 0.992 176.945 176.000 -0.078 0.000 0.941 461 Q CA 0.789 56.518 55.803 -0.123 0.000 0.872 461 Q CB 0.201 28.877 28.738 -0.104 0.000 0.965 461 Q HN 0.568 nan 8.270 nan 0.000 0.480 462 E N 0.757 120.916 120.200 -0.069 0.000 2.445 462 E HA -0.021 4.328 4.350 -0.002 0.000 0.189 462 E C 1.122 177.704 176.600 -0.031 0.000 1.069 462 E CA -0.031 56.345 56.400 -0.040 0.000 0.871 462 E CB 0.321 30.005 29.700 -0.027 0.000 0.991 462 E HN 0.070 nan 8.360 nan 0.000 0.481 463 K N 0.744 121.117 120.400 -0.045 0.000 2.098 463 K HA 0.088 4.407 4.320 -0.002 0.000 0.203 463 K C 0.578 177.176 176.600 -0.003 0.000 1.051 463 K CA 0.418 56.689 56.287 -0.026 0.000 0.957 463 K CB 0.168 32.636 32.500 -0.055 0.000 0.738 463 K HN 0.045 nan 8.250 nan 0.000 0.447 464 A N 0.803 123.617 122.820 -0.009 0.000 2.498 464 A HA 0.296 4.615 4.320 -0.002 0.000 0.239 464 A C -0.555 177.030 177.584 0.003 0.000 1.068 464 A CA 0.068 52.106 52.037 0.001 0.000 0.766 464 A CB 0.446 19.442 19.000 -0.005 0.000 1.003 464 A HN 0.131 nan 8.150 nan 0.000 0.497 465 V N 4.763 124.682 119.914 0.009 0.000 2.653 465 V HA 0.424 4.543 4.120 -0.002 0.000 0.298 465 V C -1.315 174.785 176.094 0.010 0.000 1.097 465 V CA -0.896 61.408 62.300 0.007 0.000 0.908 465 V CB 1.268 33.096 31.823 0.008 0.000 1.024 465 V HN 0.712 nan 8.190 nan 0.000 0.435 466 I N 5.655 126.229 120.570 0.006 0.000 2.517 466 I HA 0.287 4.456 4.170 -0.002 0.000 0.285 466 I C 1.526 177.641 176.117 -0.004 0.000 1.106 466 I CA 0.554 61.859 61.300 0.007 0.000 1.402 466 I CB 0.929 38.934 38.000 0.008 0.000 1.399 466 I HN 0.868 nan 8.210 nan 0.000 0.535 467 E N 6.440 126.641 120.200 0.001 0.000 2.086 467 E HA -0.026 4.323 4.350 -0.002 0.000 0.190 467 E C 0.270 176.836 176.600 -0.056 0.000 0.975 467 E CA 0.904 57.296 56.400 -0.013 0.000 0.813 467 E CB 0.601 30.306 29.700 0.008 0.000 0.768 467 E HN 0.431 nan 8.360 nan 0.000 0.457 468 R N 0.296 120.756 120.500 -0.066 0.000 2.594 468 R HA 0.204 4.543 4.340 -0.002 0.000 0.265 468 R C -1.542 174.679 176.300 -0.133 0.000 1.070 468 R CA -0.426 55.558 56.100 -0.194 0.000 0.909 468 R CB 1.688 31.740 30.300 -0.414 0.000 1.243 468 R HN 0.095 nan 8.270 nan 0.000 0.455 469 E N 3.404 123.482 120.200 -0.203 0.000 2.155 469 E HA 0.363 4.712 4.350 -0.002 0.000 0.264 469 E C -1.178 175.328 176.600 -0.157 0.000 0.886 469 E CA -0.423 55.932 56.400 -0.075 0.000 0.752 469 E CB 0.663 30.334 29.700 -0.049 0.000 1.133 469 E HN 0.236 nan 8.360 nan 0.000 0.414 470 F N 3.252 123.184 119.950 -0.030 0.000 2.408 470 F HA 0.463 4.989 4.527 -0.002 0.000 0.344 470 F C 0.535 176.309 175.800 -0.044 0.000 1.112 470 F CA -0.663 57.313 58.000 -0.040 0.000 1.096 470 F CB 1.189 40.156 39.000 -0.056 0.000 1.129 470 F HN 0.299 nan 8.300 nan 0.000 0.486 471 R N 3.122 123.691 120.500 0.116 0.000 2.589 471 R HA 0.477 4.816 4.340 -0.002 0.000 0.293 471 R C -2.672 173.646 176.300 0.031 0.000 0.963 471 R CA -2.116 54.014 56.100 0.050 0.000 0.905 471 R CB 0.933 31.243 30.300 0.016 0.000 1.144 471 R HN 0.284 nan 8.270 nan 0.000 0.459 472 P HA 0.003 nan 4.420 nan 0.000 0.265 472 P C 0.035 177.324 177.300 -0.017 0.000 1.193 472 P CA 0.058 63.137 63.100 -0.034 0.000 0.765 472 P CB 0.601 32.264 31.700 -0.060 0.000 0.823 473 G N 2.270 111.060 108.800 -0.017 0.000 4.331 473 G HA2 0.493 4.452 3.960 -0.002 0.000 0.299 473 G HA3 0.493 4.452 3.960 -0.002 0.000 0.299 473 G C -0.147 174.755 174.900 0.002 0.000 1.158 473 G CA -0.063 45.038 45.100 0.001 0.000 0.916 473 G HN 0.393 nan 8.290 nan 0.000 0.553 474 I N -0.178 120.385 120.570 -0.012 0.000 3.095 474 I HA 0.378 4.547 4.170 -0.002 0.000 0.310 474 I C -1.173 174.940 176.117 -0.007 0.000 1.196 474 I CA -1.290 60.007 61.300 -0.004 0.000 0.985 474 I CB 2.914 40.905 38.000 -0.016 0.000 1.250 474 I HN 0.192 nan 8.210 nan 0.000 0.446 475 E N 1.224 121.427 120.200 0.006 0.000 2.171 475 E HA 0.381 4.730 4.350 -0.002 0.000 0.271 475 E C 0.293 176.902 176.600 0.015 0.000 0.916 475 E CA -0.690 55.714 56.400 0.005 0.000 0.774 475 E CB 1.383 31.087 29.700 0.007 0.000 1.128 475 E HN 0.568 nan 8.360 nan 0.000 0.403 476 T N 1.616 116.176 114.554 0.010 0.000 2.777 476 T HA -0.375 3.974 4.350 -0.002 0.000 0.259 476 T C 1.625 176.357 174.700 0.052 0.000 1.034 476 T CA 2.535 64.648 62.100 0.022 0.000 1.161 476 T CB -1.029 67.848 68.868 0.015 0.000 0.843 476 T HN 0.705 nan 8.240 nan 0.000 0.477 477 T N 1.629 116.210 114.554 0.044 0.000 2.597 477 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 477 T C 1.789 176.545 174.700 0.093 0.000 1.053 477 T CA 1.794 63.923 62.100 0.047 0.000 1.165 477 T CB -0.478 68.394 68.868 0.008 0.000 0.863 477 T HN 0.568 nan 8.240 nan 0.000 0.427 478 E N 1.005 121.256 120.200 0.086 0.000 2.005 478 E HA -0.209 4.140 4.350 -0.002 0.000 0.198 478 E C 2.487 179.209 176.600 0.204 0.000 1.010 478 E CA 1.470 57.958 56.400 0.146 0.000 0.825 478 E CB -0.214 29.549 29.700 0.104 0.000 0.769 478 E HN 0.564 nan 8.360 nan 0.000 0.456 479 R N 0.913 121.483 120.500 0.118 0.000 2.159 479 R HA -0.256 4.083 4.340 -0.002 0.000 0.252 479 R C 1.736 178.144 176.300 0.180 0.000 1.144 479 R CA 2.200 58.355 56.100 0.091 0.000 0.961 479 R CB -0.719 29.567 30.300 -0.023 0.000 0.877 479 R HN 0.136 nan 8.270 nan 0.000 0.444 480 N N -0.394 118.420 118.700 0.189 0.000 2.244 480 N HA -0.167 4.572 4.740 -0.002 0.000 0.183 480 N C 1.528 177.224 175.510 0.311 0.000 1.016 480 N CA 1.272 54.477 53.050 0.257 0.000 0.866 480 N CB -0.521 38.084 38.487 0.197 0.000 0.980 480 N HN 0.332 nan 8.380 nan 0.000 0.430 481 Y N 2.167 122.559 120.300 0.153 0.000 2.163 481 Y HA -0.037 4.512 4.550 -0.002 0.000 0.288 481 Y C 2.263 178.281 175.900 0.196 0.000 1.136 481 Y CA 1.393 59.579 58.100 0.143 0.000 1.147 481 Y CB -0.041 38.494 38.460 0.125 0.000 0.987 481 Y HN -0.127 nan 8.280 nan 0.000 0.509 482 R N -0.905 119.789 120.500 0.322 0.000 2.081 482 R HA -0.218 4.121 4.340 -0.002 0.000 0.235 482 R C 2.135 178.600 176.300 0.275 0.000 1.131 482 R CA 1.613 57.912 56.100 0.331 0.000 0.960 482 R CB -1.447 29.141 30.300 0.479 0.000 0.856 482 R HN 0.440 nan 8.270 nan 0.000 0.436 483 Y N 1.272 121.645 120.300 0.123 0.000 2.224 483 Y HA -0.178 4.371 4.550 -0.002 0.000 0.289 483 Y C 2.205 178.109 175.900 0.007 0.000 1.146 483 Y CA 0.820 58.959 58.100 0.065 0.000 1.182 483 Y CB -0.662 37.865 38.460 0.112 0.000 0.983 483 Y HN 0.092 nan 8.280 nan 0.000 0.524 484 A N 0.034 122.846 122.820 -0.014 0.000 1.849 484 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 484 A C 2.648 180.031 177.584 -0.336 0.000 1.202 484 A CA 2.297 54.227 52.037 -0.179 0.000 0.629 484 A CB -1.713 17.218 19.000 -0.115 0.000 0.834 484 A HN 0.540 nan 8.150 nan 0.000 0.447 485 G N -1.335 107.253 108.800 -0.353 0.000 2.505 485 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.220 485 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.220 485 G C 1.521 175.836 174.900 -0.976 0.000 1.145 485 G CA 1.141 45.895 45.100 -0.577 0.000 0.761 485 G HN 0.748 nan 8.290 nan 0.000 0.571 486 W N 1.695 122.431 121.300 -0.939 0.000 2.315 486 W HA -0.186 4.473 4.660 -0.002 0.000 0.323 486 W C 2.239 178.360 176.519 -0.664 0.000 1.233 486 W CA 1.809 58.617 57.345 -0.895 0.000 1.267 486 W CB -0.094 28.841 29.460 -0.875 0.000 1.160 486 W HN 0.096 nan 8.180 nan 0.000 0.474 487 K N 0.832 120.728 120.400 -0.839 0.000 2.020 487 K HA -0.264 4.055 4.320 -0.002 0.000 0.212 487 K C 1.902 178.062 176.600 -0.733 0.000 1.050 487 K CA 1.963 57.770 56.287 -0.800 0.000 0.929 487 K CB -1.315 30.867 32.500 -0.531 0.000 0.714 487 K HN 0.261 nan 8.250 nan 0.000 0.443 488 K N 0.733 120.756 120.400 -0.629 0.000 2.052 488 K HA -0.242 4.077 4.320 -0.002 0.000 0.215 488 K C 2.140 178.309 176.600 -0.718 0.000 1.053 488 K CA 1.856 57.799 56.287 -0.573 0.000 0.934 488 K CB -0.205 31.983 32.500 -0.522 0.000 0.717 488 K HN 0.173 nan 8.250 nan 0.000 0.450 489 A N 0.650 122.945 122.820 -0.875 0.000 1.851 489 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 489 A C 2.267 179.402 177.584 -0.748 0.000 1.195 489 A CA 2.229 53.694 52.037 -0.953 0.000 0.622 489 A CB -0.990 17.603 19.000 -0.678 0.000 0.831 489 A HN 0.205 nan 8.150 nan 0.000 0.444 490 V N 0.789 120.197 119.914 -0.842 0.000 2.250 490 V HA -0.408 3.711 4.120 -0.002 0.000 0.253 490 V C 2.426 178.192 176.094 -0.547 0.000 1.065 490 V CA 2.593 64.422 62.300 -0.785 0.000 1.039 490 V CB -1.099 30.089 31.823 -1.059 0.000 0.647 490 V HN 0.558 nan 8.190 nan 0.000 0.446 491 K N -0.060 120.039 120.400 -0.502 0.000 2.074 491 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 491 K C 2.359 178.797 176.600 -0.269 0.000 1.048 491 K CA 1.787 57.871 56.287 -0.338 0.000 0.926 491 K CB -0.342 31.978 32.500 -0.301 0.000 0.713 491 K HN 0.408 nan 8.250 nan 0.000 0.444 492 R N 0.204 120.485 120.500 -0.365 0.000 2.148 492 R HA -0.029 4.310 4.340 -0.002 0.000 0.227 492 R C 2.061 178.399 176.300 0.063 0.000 1.103 492 R CA 0.981 56.946 56.100 -0.225 0.000 0.983 492 R CB -0.050 29.897 30.300 -0.589 0.000 0.874 492 R HN 0.191 nan 8.270 nan 0.000 0.451 493 A N 0.445 123.262 122.820 -0.005 0.000 2.178 493 A HA 0.125 4.444 4.320 -0.002 0.000 0.211 493 A C 0.710 178.272 177.584 -0.036 0.000 1.157 493 A CA -0.023 52.018 52.037 0.007 0.000 0.780 493 A CB -0.025 18.936 19.000 -0.066 0.000 0.828 493 A HN 0.131 nan 8.150 nan 0.000 0.476 494 M N -1.333 118.223 119.600 -0.073 0.000 2.235 494 M HA 0.531 5.010 4.480 -0.002 0.000 0.351 494 M C 0.622 176.967 176.300 0.075 0.000 1.178 494 M CA 0.440 55.723 55.300 -0.028 0.000 1.143 494 M CB 0.537 33.081 32.600 -0.092 0.000 1.530 494 M HN 0.715 nan 8.290 nan 0.000 0.461 495 A N 1.735 124.632 122.820 0.128 0.000 2.876 495 A HA -0.133 4.186 4.320 -0.002 0.000 0.287 495 A C 0.488 178.174 177.584 0.171 0.000 1.455 495 A CA 0.872 52.996 52.037 0.144 0.000 0.744 495 A CB -2.222 16.826 19.000 0.080 0.000 1.041 495 A HN 1.166 nan 8.150 nan 0.000 0.500 496 W N 0.140 121.449 121.300 0.015 0.000 2.519 496 W HA 0.111 4.770 4.660 -0.002 0.000 0.313 496 W C 0.915 177.442 176.519 0.013 0.000 1.156 496 W CA 1.311 58.654 57.345 -0.004 0.000 1.394 496 W CB -0.101 29.338 29.460 -0.035 0.000 1.154 496 W HN 0.597 nan 8.180 nan 0.000 0.498 497 E N 2.003 122.296 120.200 0.155 0.000 2.442 497 E HA -0.047 4.302 4.350 -0.002 0.000 0.260 497 E C -1.218 175.352 176.600 -0.051 0.000 1.148 497 E CA 0.628 57.054 56.400 0.044 0.000 0.976 497 E CB 0.741 30.574 29.700 0.221 0.000 0.967 497 E HN -0.006 nan 8.360 nan 0.000 0.454 498 E N -0.405 119.758 120.200 -0.062 0.000 2.227 498 E HA 0.348 4.697 4.350 -0.002 0.000 0.268 498 E C -0.291 176.321 176.600 0.020 0.000 0.907 498 E CA -0.064 56.293 56.400 -0.071 0.000 0.786 498 E CB 0.985 30.612 29.700 -0.122 0.000 1.191 498 E HN 0.669 nan 8.360 nan 0.000 0.411 499 H N -0.158 118.759 119.070 -0.255 0.000 2.276 499 H HA 0.326 4.881 4.556 -0.002 0.000 0.199 499 H C -0.392 174.881 175.328 -0.091 0.000 0.867 499 H CA -0.159 55.800 56.048 -0.148 0.000 0.948 499 H CB 0.124 29.755 29.762 -0.218 0.000 1.251 499 H HN 0.363 nan 8.280 nan 0.000 0.388 500 D N 0.000 119.753 120.400 -1.079 0.000 6.856 500 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 500 D CA 0.000 53.565 54.000 -0.725 0.000 0.868 500 D CB 0.000 40.584 40.800 -0.360 0.000 0.688 500 D HN 0.000 nan 8.370 nan 0.000 0.683