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 1pnk_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQFGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKEVAS DATA SEQUENCE LLAWTHQMKA KNWQEWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW NNSPQKDYPA DATA SEQUENCE SDLFAFLWGG ADRVTEIDRL LEQKPRLTAD QAWDVIRQTS RQDLNLRLFL DATA SEQUENCE PTLQAATSGL TQSDPRRQLV ETLTRWDGIN LLNDDGKTWQ QPGSAILNVW DATA SEQUENCE LTSMLKRTVV AAVPMPFDKW YSASGYETTQ DGPTGSLNIS VGAKILYEAV DATA SEQUENCE QGDKSPIPQA VDLFAGKPQQ EVVLAALEDT WETLSKRYGN NVSNWKTPAM DATA SEQUENCE ALTFRANNFF GVPQAAAEET RHQAEYQNRG TENDMIVFSP TTSDRPVLAW DATA SEQUENCE DVVAPGQSGF IAPDGTVDKH YEDQLKMYEN FGRKSLWLTK QDVEAHKESQ DATA SEQUENCE EVLHVQR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.675 174.600 0.126 0.000 1.055 1 S CA 0.000 58.267 58.200 0.111 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 N N 0.903 119.473 118.700 -0.217 0.000 2.381 2 N HA 0.874 5.611 4.740 -0.005 0.000 0.294 2 N C -1.071 174.248 175.510 -0.319 0.000 1.216 2 N CA -0.893 51.963 53.050 -0.324 0.000 0.803 2 N CB 1.866 39.845 38.487 -0.846 0.000 1.372 2 N HN 0.509 nan 8.380 nan 0.000 0.500 3 M N 0.550 120.004 119.600 -0.245 0.000 2.414 3 M HA 0.445 4.922 4.480 -0.005 0.000 0.287 3 M C -2.496 173.765 176.300 -0.064 0.000 1.181 3 M CA -0.360 54.693 55.300 -0.412 0.000 0.933 3 M CB 1.709 33.866 32.600 -0.737 0.000 1.732 3 M HN 0.801 nan 8.290 nan 0.000 0.486 4 W N 3.788 124.952 121.300 -0.226 0.000 2.900 4 W HA 0.794 5.451 4.660 -0.005 0.000 0.336 4 W C -2.170 174.313 176.519 -0.059 0.000 1.064 4 W CA -1.216 56.059 57.345 -0.117 0.000 1.237 4 W CB 0.599 29.981 29.460 -0.129 0.000 1.391 4 W HN 0.497 nan 8.180 nan 0.000 0.468 5 V N 4.914 124.948 119.914 0.199 0.000 2.409 5 V HA 0.497 4.614 4.120 -0.005 0.000 0.291 5 V C -0.339 175.888 176.094 0.221 0.000 1.020 5 V CA -1.029 61.372 62.300 0.169 0.000 0.848 5 V CB 1.313 33.254 31.823 0.197 0.000 0.990 5 V HN 0.614 nan 8.190 nan 0.000 0.430 6 I N 3.950 124.627 120.570 0.179 0.000 2.382 6 I HA 0.631 4.798 4.170 -0.005 0.000 0.286 6 I C 0.996 177.180 176.117 0.111 0.000 1.002 6 I CA 0.002 61.398 61.300 0.160 0.000 1.135 6 I CB 1.731 39.813 38.000 0.136 0.000 1.288 6 I HN 0.738 nan 8.210 nan 0.000 0.448 7 G N 4.118 112.972 108.800 0.089 0.000 2.588 7 G HA2 0.225 4.182 3.960 -0.005 0.000 0.281 7 G HA3 0.225 4.182 3.960 -0.005 0.000 0.281 7 G C 0.647 175.567 174.900 0.033 0.000 1.236 7 G CA -0.437 44.686 45.100 0.039 0.000 0.969 7 G HN 0.649 nan 8.290 nan 0.000 0.504 8 K N -0.619 119.786 120.400 0.008 0.000 2.052 8 K HA -0.237 4.079 4.320 -0.005 0.000 0.215 8 K C 2.902 179.510 176.600 0.013 0.000 1.053 8 K CA 2.347 58.639 56.287 0.008 0.000 0.934 8 K CB -0.208 32.286 32.500 -0.011 0.000 0.717 8 K HN 0.507 nan 8.250 nan 0.000 0.450 9 S N 0.095 115.799 115.700 0.007 0.000 2.481 9 S HA -0.032 4.435 4.470 -0.005 0.000 0.231 9 S C 1.677 176.291 174.600 0.023 0.000 0.996 9 S CA 0.827 59.034 58.200 0.011 0.000 0.942 9 S CB 0.171 63.372 63.200 0.002 0.000 0.768 9 S HN 0.132 nan 8.310 nan 0.000 0.520 10 K N 0.718 121.141 120.400 0.037 0.000 2.367 10 K HA 0.438 4.754 4.320 -0.005 0.000 0.195 10 K C 0.524 177.141 176.600 0.029 0.000 1.060 10 K CA 0.398 56.709 56.287 0.041 0.000 1.022 10 K CB 0.807 33.356 32.500 0.081 0.000 0.894 10 K HN 0.452 nan 8.250 nan 0.000 0.540 11 A N 1.598 124.439 122.820 0.035 0.000 2.354 11 A HA 0.292 4.609 4.320 -0.005 0.000 0.269 11 A C -0.429 177.169 177.584 0.024 0.000 1.109 11 A CA -0.081 51.978 52.037 0.036 0.000 0.800 11 A CB 0.740 19.770 19.000 0.050 0.000 1.045 11 A HN 0.081 nan 8.150 nan 0.000 0.489 12 Q N 1.379 121.191 119.800 0.020 0.000 2.327 12 Q HA 0.435 4.772 4.340 -0.005 0.000 0.270 12 Q C -0.973 175.038 176.000 0.018 0.000 1.022 12 Q CA 0.049 55.860 55.803 0.013 0.000 0.773 12 Q CB 0.769 29.509 28.738 0.002 0.000 1.251 12 Q HN 0.726 nan 8.270 nan 0.000 0.457 13 D N 1.726 122.138 120.400 0.021 0.000 3.017 13 D HA -0.161 4.475 4.640 -0.005 0.000 0.220 13 D C -0.983 175.339 176.300 0.037 0.000 1.141 13 D CA 1.315 55.330 54.000 0.025 0.000 0.848 13 D CB -1.296 39.515 40.800 0.019 0.000 1.102 13 D HN 0.663 nan 8.370 nan 0.000 0.427 14 A N -1.083 121.763 122.820 0.043 0.000 2.566 14 A HA 0.562 4.879 4.320 -0.005 0.000 0.290 14 A C 0.285 177.906 177.584 0.062 0.000 1.071 14 A CA -0.593 51.480 52.037 0.060 0.000 0.658 14 A CB 1.109 20.150 19.000 0.068 0.000 1.285 14 A HN -0.106 nan 8.150 nan 0.000 0.427 15 K N -0.500 119.950 120.400 0.083 0.000 2.348 15 K HA 0.512 4.829 4.320 -0.005 0.000 0.194 15 K C 0.339 176.986 176.600 0.078 0.000 1.052 15 K CA 1.136 57.464 56.287 0.069 0.000 1.004 15 K CB 0.980 33.517 32.500 0.062 0.000 0.873 15 K HN 0.999 nan 8.250 nan 0.000 0.523 16 A N 1.211 124.108 122.820 0.128 0.000 2.566 16 A HA 0.649 4.965 4.320 -0.005 0.000 0.297 16 A C -1.516 176.161 177.584 0.155 0.000 1.059 16 A CA -0.703 51.420 52.037 0.144 0.000 0.691 16 A CB 1.166 20.258 19.000 0.154 0.000 1.282 16 A HN 0.097 nan 8.150 nan 0.000 0.401 17 I N 1.882 122.524 120.570 0.120 0.000 2.534 17 I HA 0.523 4.690 4.170 -0.005 0.000 0.288 17 I C -0.462 175.693 176.117 0.062 0.000 1.077 17 I CA -0.192 61.159 61.300 0.085 0.000 1.051 17 I CB 2.192 40.245 38.000 0.089 0.000 1.234 17 I HN 0.772 nan 8.210 nan 0.000 0.425 18 M N 7.432 127.035 119.600 0.005 0.000 2.190 18 M HA 0.673 5.150 4.480 -0.005 0.000 0.312 18 M C -2.014 174.183 176.300 -0.172 0.000 0.990 18 M CA -0.571 54.694 55.300 -0.058 0.000 0.927 18 M CB 1.719 34.309 32.600 -0.017 0.000 1.571 18 M HN 0.362 nan 8.290 nan 0.000 0.427 19 V N 4.954 124.618 119.914 -0.416 0.000 2.483 19 V HA 0.505 4.622 4.120 -0.005 0.000 0.297 19 V C -0.838 174.736 176.094 -0.866 0.000 1.027 19 V CA -0.705 61.183 62.300 -0.687 0.000 0.855 19 V CB 1.836 33.038 31.823 -1.035 0.000 0.995 19 V HN 0.958 nan 8.190 nan 0.000 0.424 20 N N 2.458 120.783 118.700 -0.625 0.000 2.258 20 N HA 0.724 5.460 4.740 -0.005 0.000 0.299 20 N C -0.263 174.923 175.510 -0.540 0.000 1.047 20 N CA -0.411 52.321 53.050 -0.531 0.000 0.814 20 N CB 2.115 40.435 38.487 -0.277 0.000 1.413 20 N HN 0.909 nan 8.380 nan 0.000 0.478 21 G N 3.165 111.656 108.800 -0.515 0.000 3.881 21 G HA2 0.274 4.230 3.960 -0.005 0.000 0.319 21 G HA3 0.274 4.230 3.960 -0.005 0.000 0.319 21 G C -2.872 171.805 174.900 -0.373 0.000 1.472 21 G CA -0.816 44.029 45.100 -0.425 0.000 0.851 21 G HN 0.382 nan 8.290 nan 0.000 0.495 22 P HA 0.085 nan 4.420 nan 0.000 0.267 22 P C -0.616 176.281 177.300 -0.670 0.000 1.205 22 P CA 0.312 63.084 63.100 -0.547 0.000 0.765 22 P CB 1.490 32.874 31.700 -0.527 0.000 0.828 23 Q N 2.461 121.823 119.800 -0.730 0.000 2.394 23 Q HA 0.344 4.680 4.340 -0.005 0.000 0.259 23 Q C -0.611 174.978 176.000 -0.685 0.000 1.021 23 Q CA -0.269 55.191 55.803 -0.571 0.000 0.805 23 Q CB 0.809 29.432 28.738 -0.192 0.000 1.226 23 Q HN 0.476 nan 8.270 nan 0.000 0.476 24 F N 0.347 119.983 119.950 -0.524 0.000 2.781 24 F HA 0.406 4.930 4.527 -0.005 0.000 0.322 24 F C 0.944 176.462 175.800 -0.471 0.000 1.108 24 F CA -0.063 57.601 58.000 -0.561 0.000 1.179 24 F CB 1.375 39.736 39.000 -1.066 0.000 1.072 24 F HN 0.702 nan 8.300 nan 0.000 0.545 25 G N -0.318 108.131 108.800 -0.586 0.000 2.525 25 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.685 25 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.685 25 G C -1.473 172.788 174.900 -1.066 0.000 1.290 25 G CA -1.242 43.485 45.100 -0.622 0.000 0.915 25 G HN 0.065 nan 8.290 nan 0.000 0.548 26 W N 0.034 120.862 121.300 -0.787 0.000 2.683 26 W HA 0.650 5.307 4.660 -0.005 0.000 0.329 26 W C -1.020 174.977 176.519 -0.870 0.000 1.037 26 W CA -0.694 56.209 57.345 -0.736 0.000 1.232 26 W CB 1.911 30.800 29.460 -0.951 0.000 1.390 26 W HN 0.555 nan 8.180 nan 0.000 0.465 27 Y N 0.730 121.199 120.300 0.282 0.000 2.553 27 Y HA 0.643 5.189 4.550 -0.005 0.000 0.347 27 Y C -0.081 175.979 175.900 0.268 0.000 1.019 27 Y CA -1.354 56.905 58.100 0.265 0.000 1.032 27 Y CB 1.855 40.435 38.460 0.201 0.000 1.284 27 Y HN 0.365 nan 8.280 nan 0.000 0.466 28 A N 3.325 126.340 122.820 0.326 0.000 2.332 28 A HA 0.734 5.050 4.320 -0.005 0.000 0.300 28 A C -2.926 174.715 177.584 0.096 0.000 1.153 28 A CA -1.911 50.199 52.037 0.121 0.000 0.764 28 A CB 0.680 19.707 19.000 0.044 0.000 1.174 28 A HN 0.373 nan 8.150 nan 0.000 0.467 29 P HA 0.359 nan 4.420 nan 0.000 0.274 29 P C 0.332 177.644 177.300 0.020 0.000 1.256 29 P CA -0.124 62.954 63.100 -0.038 0.000 0.795 29 P CB 0.617 32.301 31.700 -0.026 0.000 1.038 30 A N 0.743 123.560 122.820 -0.005 0.000 2.609 30 A HA -0.153 4.164 4.320 -0.005 0.000 0.232 30 A C 1.102 178.686 177.584 -0.000 0.000 1.041 30 A CA 0.237 52.301 52.037 0.044 0.000 0.753 30 A CB -0.975 18.025 19.000 -0.000 0.000 0.966 30 A HN 0.685 nan 8.150 nan 0.000 0.510 31 Y N 2.466 122.729 120.300 -0.062 0.000 2.181 31 Y HA -0.092 4.455 4.550 -0.005 0.000 0.288 31 Y C 1.882 177.565 175.900 -0.362 0.000 1.146 31 Y CA 2.284 60.221 58.100 -0.271 0.000 1.164 31 Y CB -0.131 38.245 38.460 -0.140 0.000 0.982 31 Y HN 0.820 nan 8.280 nan 0.000 0.515 32 T N -2.486 112.043 114.554 -0.042 0.000 2.936 32 T HA 0.317 4.664 4.350 -0.005 0.000 0.282 32 T C -1.464 173.236 174.700 -0.001 0.000 1.003 32 T CA -0.562 61.508 62.100 -0.050 0.000 1.005 32 T CB 1.675 70.625 68.868 0.138 0.000 1.097 32 T HN 0.151 nan 8.240 nan 0.000 0.532 33 Y N -0.114 120.113 120.300 -0.122 0.000 2.346 33 Y HA 0.562 5.108 4.550 -0.006 0.000 0.332 33 Y C 0.142 176.011 175.900 -0.052 0.000 0.985 33 Y CA -0.738 57.305 58.100 -0.096 0.000 1.112 33 Y CB 1.359 39.737 38.460 -0.136 0.000 1.170 33 Y HN 1.124 nan 8.280 nan 0.000 0.447 34 G N 5.516 113.992 108.800 -0.541 0.000 2.403 34 G HA2 0.481 4.438 3.960 -0.005 0.000 0.259 34 G HA3 0.481 4.438 3.960 -0.005 0.000 0.259 34 G C -1.549 173.130 174.900 -0.368 0.000 1.244 34 G CA -0.189 44.704 45.100 -0.344 0.000 0.849 34 G HN 0.675 nan 8.290 nan 0.000 0.532 35 I N 0.961 121.465 120.570 -0.111 0.000 2.787 35 I HA 0.653 4.819 4.170 -0.005 0.000 0.294 35 I C -0.165 175.940 176.117 -0.020 0.000 1.365 35 I CA -0.380 60.916 61.300 -0.007 0.000 1.029 35 I CB 2.182 40.264 38.000 0.137 0.000 1.313 35 I HN 0.723 nan 8.210 nan 0.000 0.431 36 G N 7.089 115.879 108.800 -0.017 0.000 2.513 36 G HA2 0.717 4.674 3.960 -0.005 0.000 0.317 36 G HA3 0.717 4.674 3.960 -0.005 0.000 0.317 36 G C -1.809 172.939 174.900 -0.254 0.000 1.277 36 G CA -0.599 44.442 45.100 -0.098 0.000 0.955 36 G HN 0.581 nan 8.290 nan 0.000 0.484 37 L N 3.002 123.911 121.223 -0.523 0.000 2.404 37 L HA 0.469 4.806 4.340 -0.005 0.000 0.272 37 L C -0.908 175.665 176.870 -0.495 0.000 0.980 37 L CA -0.917 53.705 54.840 -0.364 0.000 0.836 37 L CB 2.076 44.007 42.059 -0.213 0.000 1.238 37 L HN 0.506 nan 8.230 nan 0.000 0.408 38 H N 2.855 121.975 119.070 0.083 0.000 2.991 38 H HA 0.721 5.273 4.556 -0.006 0.000 0.304 38 H C 0.037 175.423 175.328 0.098 0.000 1.040 38 H CA -0.630 55.476 56.048 0.097 0.000 1.410 38 H CB 2.073 31.875 29.762 0.067 0.000 1.529 38 H HN 0.836 nan 8.280 nan 0.000 0.509 39 G N 0.358 109.282 108.800 0.206 0.000 2.333 39 G HA2 0.355 4.312 3.960 -0.005 0.000 0.330 39 G HA3 0.355 4.312 3.960 -0.005 0.000 0.330 39 G C -0.162 174.864 174.900 0.210 0.000 1.465 39 G CA -0.282 44.918 45.100 0.167 0.000 0.996 39 G HN 0.901 nan 8.290 nan 0.000 0.655 40 A N -1.226 121.685 122.820 0.150 0.000 2.832 40 A HA 0.364 4.681 4.320 -0.005 0.000 0.280 40 A C 2.503 180.116 177.584 0.048 0.000 1.464 40 A CA 2.254 54.373 52.037 0.136 0.000 0.804 40 A CB -1.521 17.604 19.000 0.208 0.000 1.020 40 A HN 3.255 nan 8.150 nan 0.000 0.563 41 G N -4.022 104.773 108.800 -0.009 0.000 2.194 41 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.236 41 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.236 41 G C -0.022 174.746 174.900 -0.219 0.000 0.987 41 G CA 0.590 45.603 45.100 -0.146 0.000 0.635 41 G HN 1.458 nan 8.290 nan 0.000 0.520 42 Y N 0.686 121.022 120.300 0.059 0.000 2.323 42 Y HA 0.623 5.169 4.550 -0.007 0.000 0.331 42 Y C 0.140 176.071 175.900 0.051 0.000 1.092 42 Y CA -0.768 57.364 58.100 0.054 0.000 1.150 42 Y CB 1.839 40.315 38.460 0.026 0.000 1.200 42 Y HN 0.051 nan 8.280 nan 0.000 0.472 43 D N 2.240 122.776 120.400 0.227 0.000 2.527 43 D HA 0.362 4.999 4.640 -0.005 0.000 0.242 43 D C -1.655 174.715 176.300 0.117 0.000 1.285 43 D CA -0.161 53.942 54.000 0.171 0.000 0.886 43 D CB 0.487 41.412 40.800 0.208 0.000 1.402 43 D HN 0.343 nan 8.370 nan 0.000 0.528 44 V N -0.225 119.676 119.914 -0.021 0.000 3.040 44 V HA 0.975 5.092 4.120 -0.005 0.000 0.312 44 V C -0.456 175.544 176.094 -0.157 0.000 1.115 44 V CA -0.654 61.634 62.300 -0.020 0.000 0.998 44 V CB 1.979 33.912 31.823 0.183 0.000 1.042 44 V HN 0.327 nan 8.190 nan 0.000 0.433 45 T N -0.261 114.173 114.554 -0.200 0.000 2.916 45 T HA 0.998 5.345 4.350 -0.005 0.000 0.305 45 T C 0.069 174.680 174.700 -0.148 0.000 1.119 45 T CA -0.081 61.915 62.100 -0.173 0.000 1.008 45 T CB 1.323 70.079 68.868 -0.187 0.000 1.129 45 T HN 2.108 nan 8.240 nan 0.000 0.480 46 G N 1.731 110.488 108.800 -0.072 0.000 2.368 46 G HA2 0.476 4.433 3.960 -0.005 0.000 0.269 46 G HA3 0.476 4.433 3.960 -0.005 0.000 0.269 46 G C -2.081 172.833 174.900 0.025 0.000 1.291 46 G CA -0.343 44.747 45.100 -0.016 0.000 0.903 46 G HN 1.292 nan 8.290 nan 0.000 0.483 47 N N -1.786 116.984 118.700 0.118 0.000 2.494 47 N HA 0.747 5.484 4.740 -0.005 0.000 0.270 47 N C -1.083 174.557 175.510 0.215 0.000 1.285 47 N CA -0.015 53.112 53.050 0.129 0.000 0.812 47 N CB 2.454 40.997 38.487 0.092 0.000 1.557 47 N HN 0.799 nan 8.380 nan 0.000 0.487 48 T N -0.160 114.471 114.554 0.128 0.000 2.942 48 T HA 0.532 4.879 4.350 -0.005 0.000 0.327 48 T C -3.108 171.492 174.700 -0.167 0.000 1.360 48 T CA -1.293 60.796 62.100 -0.018 0.000 1.055 48 T CB 1.318 70.141 68.868 -0.075 0.000 1.261 48 T HN 0.456 nan 8.240 nan 0.000 0.485 49 P HA 0.296 nan 4.420 nan 0.000 0.265 49 P C 0.027 176.721 177.300 -1.010 0.000 1.193 49 P CA 0.275 62.962 63.100 -0.687 0.000 0.765 49 P CB -0.302 31.039 31.700 -0.598 0.000 0.823 50 F N 1.149 120.578 119.950 -0.868 0.000 3.100 50 F HA -0.281 4.242 4.527 -0.006 0.000 0.284 50 F C 1.284 176.757 175.800 -0.545 0.000 0.875 50 F CA 0.898 58.497 58.000 -0.669 0.000 1.039 50 F CB -2.501 36.141 39.000 -0.598 0.000 1.111 50 F HN 0.563 nan 8.300 nan 0.000 0.575 51 A N -2.337 120.279 122.820 -0.340 0.000 2.704 51 A HA -0.256 4.060 4.320 -0.005 0.000 0.299 51 A C 0.507 178.001 177.584 -0.150 0.000 1.507 51 A CA 0.952 52.836 52.037 -0.256 0.000 0.776 51 A CB -2.337 16.346 19.000 -0.528 0.000 1.027 51 A HN 0.540 nan 8.150 nan 0.000 0.475 52 Y N -1.582 118.654 120.300 -0.107 0.000 2.652 52 Y HA 0.210 4.757 4.550 -0.006 0.000 0.344 52 Y C -0.329 175.492 175.900 -0.132 0.000 1.254 52 Y CA -0.750 57.268 58.100 -0.138 0.000 1.480 52 Y CB -0.467 37.871 38.460 -0.203 0.000 1.345 52 Y HN 0.192 nan 8.280 nan 0.000 0.617 53 P HA -0.113 nan 4.420 nan 0.000 0.216 53 P C 0.355 177.622 177.300 -0.056 0.000 1.153 53 P CA 1.842 64.915 63.100 -0.045 0.000 0.858 53 P CB 0.167 31.826 31.700 -0.068 0.000 0.789 54 G N -0.563 108.223 108.800 -0.022 0.000 2.367 54 G HA2 0.465 4.422 3.960 -0.005 0.000 0.314 54 G HA3 0.465 4.422 3.960 -0.005 0.000 0.314 54 G C -1.082 173.815 174.900 -0.005 0.000 1.130 54 G CA -0.325 44.769 45.100 -0.010 0.000 0.864 54 G HN -0.068 nan 8.290 nan 0.000 0.486 55 L N 2.636 123.901 121.223 0.070 0.000 2.315 55 L HA 0.164 4.500 4.340 -0.005 0.000 0.283 55 L C 1.465 178.458 176.870 0.206 0.000 1.089 55 L CA 0.057 54.983 54.840 0.145 0.000 0.833 55 L CB 1.531 43.769 42.059 0.298 0.000 1.170 55 L HN 0.348 nan 8.230 nan 0.000 0.442 56 V N 3.292 123.097 119.914 -0.182 0.000 2.548 56 V HA -0.063 4.053 4.120 -0.005 0.000 0.249 56 V C 0.172 176.062 176.094 -0.340 0.000 1.055 56 V CA 1.140 63.176 62.300 -0.440 0.000 1.065 56 V CB -0.589 30.657 31.823 -0.961 0.000 0.681 56 V HN 0.473 nan 8.190 nan 0.000 0.462 57 F N -0.347 119.791 119.950 0.314 0.000 2.507 57 F HA 0.815 5.339 4.527 -0.005 0.000 0.328 57 F C 0.456 176.198 175.800 -0.097 0.000 1.136 57 F CA -0.410 57.651 58.000 0.100 0.000 0.930 57 F CB 1.513 40.561 39.000 0.081 0.000 1.166 57 F HN 0.066 nan 8.300 nan 0.000 0.436 58 G N 1.666 110.219 108.800 -0.413 0.000 2.333 58 G HA2 0.470 4.427 3.960 -0.005 0.000 0.288 58 G HA3 0.470 4.427 3.960 -0.005 0.000 0.288 58 G C -2.194 172.006 174.900 -1.166 0.000 1.286 58 G CA -0.727 44.048 45.100 -0.542 0.000 0.865 58 G HN 1.075 nan 8.290 nan 0.000 0.506 59 H N -2.134 116.418 119.070 -0.863 0.000 3.017 59 H HA 0.715 5.268 4.556 -0.005 0.000 0.346 59 H C -0.080 175.170 175.328 -0.131 0.000 1.286 59 H CA -0.423 55.198 56.048 -0.713 0.000 1.120 59 H CB 1.534 31.075 29.762 -0.369 0.000 1.860 59 H HN 0.583 nan 8.280 nan 0.000 0.542 60 N N 0.065 118.874 118.700 0.182 0.000 2.282 60 N HA 0.220 4.957 4.740 -0.005 0.000 0.240 60 N C 1.093 176.764 175.510 0.269 0.000 1.182 60 N CA -0.039 53.149 53.050 0.231 0.000 0.874 60 N CB 0.793 39.530 38.487 0.416 0.000 1.126 60 N HN 1.240 nan 8.380 nan 0.000 0.516 61 G N -0.997 108.080 108.800 0.462 0.000 2.234 61 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.260 61 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.260 61 G C 0.555 175.718 174.900 0.438 0.000 0.987 61 G CA 0.692 46.050 45.100 0.430 0.000 0.625 61 G HN 0.311 nan 8.290 nan 0.000 0.532 62 V N 0.423 120.572 119.914 0.391 0.000 2.996 62 V HA 0.473 4.590 4.120 -0.005 0.000 0.235 62 V C 1.098 177.179 176.094 -0.021 0.000 1.205 62 V CA 1.537 63.956 62.300 0.198 0.000 1.225 62 V CB 0.285 32.201 31.823 0.156 0.000 0.995 62 V HN 0.806 nan 8.190 nan 0.000 0.484 63 I N -0.887 119.783 120.570 0.167 0.000 3.002 63 I HA 0.870 5.036 4.170 -0.005 0.000 0.310 63 I C -0.534 175.771 176.117 0.313 0.000 1.087 63 I CA -0.451 60.846 61.300 -0.005 0.000 1.017 63 I CB 2.475 40.428 38.000 -0.079 0.000 1.226 63 I HN 0.142 nan 8.210 nan 0.000 0.443 64 S N 2.089 117.869 115.700 0.132 0.000 2.570 64 S HA 0.838 5.305 4.470 -0.005 0.000 0.286 64 S C -1.351 173.273 174.600 0.040 0.000 1.099 64 S CA -0.616 57.575 58.200 -0.015 0.000 0.913 64 S CB 1.244 64.438 63.200 -0.010 0.000 1.085 64 S HN 1.005 nan 8.310 nan 0.000 0.480 65 W N 0.035 121.394 121.300 0.098 0.000 3.029 65 W HA 0.927 5.583 4.660 -0.006 0.000 0.339 65 W C -0.349 176.318 176.519 0.247 0.000 1.198 65 W CA -0.793 56.639 57.345 0.144 0.000 1.148 65 W CB 0.918 30.484 29.460 0.178 0.000 1.451 65 W HN 1.067 nan 8.180 nan 0.000 0.564 66 G N 0.105 109.261 108.800 0.593 0.000 2.600 66 G HA2 0.594 4.551 3.960 -0.005 0.000 0.293 66 G HA3 0.594 4.551 3.960 -0.005 0.000 0.293 66 G C -1.891 173.472 174.900 0.771 0.000 1.408 66 G CA -0.906 44.563 45.100 0.615 0.000 0.782 66 G HN 0.646 nan 8.290 nan 0.000 0.482 67 S N -1.415 114.772 115.700 0.812 0.000 2.618 67 S HA 0.911 5.377 4.470 -0.005 0.000 0.277 67 S C -0.606 174.454 174.600 0.765 0.000 1.138 67 S CA -0.034 58.684 58.200 0.864 0.000 0.844 67 S CB 2.029 65.709 63.200 0.800 0.000 1.127 67 S HN 1.532 nan 8.310 nan 0.000 0.474 68 T N -0.816 114.186 114.554 0.748 0.000 2.923 68 T HA 0.781 5.127 4.350 -0.005 0.000 0.311 68 T C -0.469 174.522 174.700 0.484 0.000 1.183 68 T CA -0.697 61.725 62.100 0.536 0.000 1.020 68 T CB 1.259 70.430 68.868 0.506 0.000 1.165 68 T HN 0.846 nan 8.240 nan 0.000 0.482 69 A N 1.103 124.149 122.820 0.376 0.000 2.540 69 A HA 0.551 4.868 4.320 -0.005 0.000 0.239 69 A C 1.494 179.269 177.584 0.319 0.000 1.061 69 A CA 0.232 52.402 52.037 0.221 0.000 0.758 69 A CB -0.429 18.636 19.000 0.109 0.000 0.991 69 A HN 1.358 nan 8.150 nan 0.000 0.502 70 G N 0.600 109.516 108.800 0.193 0.000 2.411 70 G HA2 0.211 4.168 3.960 -0.005 0.000 0.213 70 G HA3 0.211 4.168 3.960 -0.005 0.000 0.213 70 G C 0.428 175.732 174.900 0.673 0.000 1.166 70 G CA 0.522 45.887 45.100 0.441 0.000 0.802 70 G HN 0.921 nan 8.290 nan 0.000 0.533 71 F N 0.090 120.230 119.950 0.315 0.000 3.091 71 F HA -0.169 4.355 4.527 -0.005 0.000 0.288 71 F C 1.523 177.413 175.800 0.151 0.000 0.907 71 F CA -0.106 57.906 58.000 0.020 0.000 1.028 71 F CB -1.581 37.085 39.000 -0.556 0.000 1.022 71 F HN 0.339 nan 8.300 nan 0.000 0.665 72 G N -0.117 109.009 108.800 0.543 0.000 2.616 72 G HA2 0.359 4.316 3.960 -0.005 0.000 0.268 72 G HA3 0.359 4.316 3.960 -0.005 0.000 0.268 72 G C -0.690 174.419 174.900 0.349 0.000 1.213 72 G CA -0.222 45.230 45.100 0.586 0.000 0.926 72 G HN 0.182 nan 8.290 nan 0.000 0.523 73 D N -0.168 120.368 120.400 0.227 0.000 2.411 73 D HA 0.191 4.828 4.640 -0.005 0.000 0.225 73 D C 0.063 176.508 176.300 0.241 0.000 1.156 73 D CA -0.608 53.481 54.000 0.148 0.000 0.874 73 D CB 1.103 41.921 40.800 0.030 0.000 1.034 73 D HN 0.331 nan 8.370 nan 0.000 0.502 74 D N 2.070 122.616 120.400 0.243 0.000 2.503 74 D HA 0.060 4.697 4.640 -0.005 0.000 0.218 74 D C -0.348 176.045 176.300 0.156 0.000 1.183 74 D CA -0.176 53.931 54.000 0.177 0.000 0.827 74 D CB 0.104 40.997 40.800 0.154 0.000 1.034 74 D HN 0.073 nan 8.370 nan 0.000 0.510 75 V N 0.932 120.961 119.914 0.191 0.000 2.588 75 V HA 0.465 4.582 4.120 -0.005 0.000 0.304 75 V C -0.978 175.277 176.094 0.269 0.000 1.042 75 V CA -0.708 61.727 62.300 0.224 0.000 0.877 75 V CB 2.084 34.008 31.823 0.168 0.000 0.996 75 V HN -0.024 nan 8.190 nan 0.000 0.425 76 D N 3.260 123.890 120.400 0.384 0.000 2.601 76 D HA 0.597 5.234 4.640 -0.005 0.000 0.230 76 D C -0.671 175.739 176.300 0.184 0.000 1.106 76 D CA -0.330 53.841 54.000 0.285 0.000 0.873 76 D CB 2.747 43.798 40.800 0.419 0.000 1.515 76 D HN 0.288 nan 8.370 nan 0.000 0.468 77 I N 1.145 121.742 120.570 0.046 0.000 2.359 77 I HA 0.336 4.503 4.170 -0.005 0.000 0.294 77 I C -0.614 175.450 176.117 -0.088 0.000 0.987 77 I CA -0.633 60.708 61.300 0.068 0.000 1.225 77 I CB 0.833 38.873 38.000 0.067 0.000 1.366 77 I HN 0.087 nan 8.210 nan 0.000 0.466 78 F N 3.968 123.894 119.950 -0.040 0.000 2.426 78 F HA 0.473 4.997 4.527 -0.005 0.000 0.348 78 F C 0.603 176.339 175.800 -0.107 0.000 1.124 78 F CA -0.641 57.242 58.000 -0.195 0.000 1.008 78 F CB 1.733 40.369 39.000 -0.607 0.000 1.139 78 F HN 0.448 nan 8.300 nan 0.000 0.452 79 A N 3.925 126.746 122.820 0.001 0.000 2.437 79 A HA 0.365 4.682 4.320 -0.005 0.000 0.303 79 A C -0.032 177.474 177.584 -0.130 0.000 1.324 79 A CA -0.570 51.358 52.037 -0.181 0.000 0.983 79 A CB -0.367 18.559 19.000 -0.123 0.000 1.142 79 A HN 0.566 nan 8.150 nan 0.000 0.541 80 E N 1.347 121.447 120.200 -0.168 0.000 2.283 80 E HA 0.180 4.527 4.350 -0.005 0.000 0.278 80 E C -0.029 176.543 176.600 -0.047 0.000 1.027 80 E CA -0.504 55.855 56.400 -0.069 0.000 0.843 80 E CB 1.225 30.846 29.700 -0.131 0.000 1.062 80 E HN 0.562 nan 8.360 nan 0.000 0.401 81 R N 3.434 123.959 120.500 0.042 0.000 2.220 81 R HA 0.231 4.568 4.340 -0.005 0.000 0.340 81 R C -0.712 175.702 176.300 0.192 0.000 1.076 81 R CA -0.047 56.096 56.100 0.071 0.000 0.920 81 R CB -0.433 29.881 30.300 0.024 0.000 1.062 81 R HN 0.388 nan 8.270 nan 0.000 0.469 82 L N 2.769 124.122 121.223 0.216 0.000 2.352 82 L HA 0.558 4.894 4.340 -0.005 0.000 0.269 82 L C 0.122 177.209 176.870 0.362 0.000 1.034 82 L CA -1.065 53.970 54.840 0.325 0.000 0.806 82 L CB 1.872 44.006 42.059 0.126 0.000 1.244 82 L HN 0.712 nan 8.230 nan 0.000 0.447 83 S N -0.228 115.621 115.700 0.249 0.000 2.549 83 S HA 0.578 5.045 4.470 -0.005 0.000 0.297 83 S C 0.616 175.165 174.600 -0.085 0.000 1.115 83 S CA -0.264 57.874 58.200 -0.104 0.000 1.059 83 S CB 1.889 64.642 63.200 -0.745 0.000 1.046 83 S HN 0.709 nan 8.310 nan 0.000 0.506 84 A N 2.080 124.851 122.820 -0.081 0.000 1.898 84 A HA 0.045 4.362 4.320 -0.005 0.000 0.216 84 A C 0.955 178.486 177.584 -0.088 0.000 1.181 84 A CA 0.853 52.853 52.037 -0.061 0.000 0.620 84 A CB -0.726 18.247 19.000 -0.044 0.000 0.819 84 A HN 0.926 nan 8.150 nan 0.000 0.442 85 E N -1.059 119.055 120.200 -0.143 0.000 2.790 85 E HA 0.384 4.731 4.350 -0.005 0.000 0.256 85 E C -0.466 176.007 176.600 -0.211 0.000 1.246 85 E CA -1.152 55.154 56.400 -0.158 0.000 1.041 85 E CB 0.196 29.790 29.700 -0.177 0.000 1.272 85 E HN 0.048 nan 8.360 nan 0.000 0.603 86 K N 0.646 120.913 120.400 -0.223 0.000 4.075 86 K HA -0.136 4.181 4.320 -0.005 0.000 0.278 86 K C -2.414 174.142 176.600 -0.073 0.000 0.862 86 K CA 0.202 56.331 56.287 -0.264 0.000 0.762 86 K CB -1.577 30.586 32.500 -0.562 0.000 1.660 86 K HN 0.365 nan 8.250 nan 0.000 0.437 87 P HA 0.205 nan 4.420 nan 0.000 0.281 87 P C 0.669 178.095 177.300 0.209 0.000 1.249 87 P CA 0.536 63.691 63.100 0.091 0.000 0.810 87 P CB 1.150 32.861 31.700 0.018 0.000 1.008 88 G N -0.384 108.430 108.800 0.022 0.000 2.136 88 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.242 88 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.242 88 G C -0.583 174.296 174.900 -0.035 0.000 0.989 88 G CA -0.133 44.889 45.100 -0.131 0.000 0.682 88 G HN 0.457 nan 8.290 nan 0.000 0.522 89 Y N -0.581 119.805 120.300 0.142 0.000 2.549 89 Y HA 0.718 5.265 4.550 -0.005 0.000 0.339 89 Y C 0.245 176.416 175.900 0.452 0.000 1.053 89 Y CA -0.992 57.274 58.100 0.277 0.000 1.105 89 Y CB 1.742 40.372 38.460 0.283 0.000 1.258 89 Y HN 0.467 nan 8.280 nan 0.000 0.478 90 Y N -0.086 120.472 120.300 0.430 0.000 2.571 90 Y HA 0.655 5.202 4.550 -0.006 0.000 0.341 90 Y C -2.064 173.768 175.900 -0.114 0.000 1.076 90 Y CA -1.790 56.423 58.100 0.190 0.000 1.029 90 Y CB 0.806 39.299 38.460 0.054 0.000 1.308 90 Y HN 0.509 nan 8.280 nan 0.000 0.461 91 L N 4.483 125.426 121.223 -0.467 0.000 2.281 91 L HA 0.460 4.797 4.340 -0.005 0.000 0.285 91 L C -0.905 175.839 176.870 -0.209 0.000 1.074 91 L CA 0.257 54.618 54.840 -0.799 0.000 0.817 91 L CB 0.166 41.557 42.059 -1.114 0.000 1.168 91 L HN 0.890 nan 8.230 nan 0.000 0.434 92 H N 5.257 124.102 119.070 -0.376 0.000 2.966 92 H HA 0.219 4.772 4.556 -0.005 0.000 0.347 92 H C -0.405 174.821 175.328 -0.170 0.000 1.048 92 H CA -0.556 55.393 56.048 -0.166 0.000 1.295 92 H CB 0.933 30.645 29.762 -0.085 0.000 1.744 92 H HN 0.833 nan 8.280 nan 0.000 0.513 93 N N 3.042 121.460 118.700 -0.470 0.000 2.688 93 N HA -0.221 4.516 4.740 -0.005 0.000 0.258 93 N C 0.792 176.169 175.510 -0.222 0.000 1.016 93 N CA 0.744 53.578 53.050 -0.361 0.000 0.747 93 N CB -0.691 37.545 38.487 -0.418 0.000 0.895 93 N HN 0.999 nan 8.380 nan 0.000 0.543 94 G N -0.206 108.473 108.800 -0.202 0.000 2.283 94 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.280 94 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.280 94 G C -0.238 174.566 174.900 -0.159 0.000 1.029 94 G CA 1.171 46.173 45.100 -0.164 0.000 0.840 94 G HN 0.584 nan 8.290 nan 0.000 0.505 95 K N -1.747 118.521 120.400 -0.221 0.000 2.469 95 K HA 0.466 4.782 4.320 -0.005 0.000 0.254 95 K C -1.056 175.385 176.600 -0.265 0.000 0.939 95 K CA -1.057 55.144 56.287 -0.143 0.000 0.812 95 K CB 1.550 34.006 32.500 -0.073 0.000 1.301 95 K HN 0.084 nan 8.250 nan 0.000 0.433 96 W N 2.208 123.491 121.300 -0.029 0.000 2.416 96 W HA 0.300 4.957 4.660 -0.006 0.000 0.318 96 W C -0.326 176.255 176.519 0.103 0.000 1.150 96 W CA -0.446 56.905 57.345 0.010 0.000 1.392 96 W CB 0.805 30.250 29.460 -0.025 0.000 1.311 96 W HN 0.099 nan 8.180 nan 0.000 0.436 97 V N 4.402 124.304 119.914 -0.020 0.000 2.539 97 V HA 0.282 4.399 4.120 -0.005 0.000 0.292 97 V C 0.415 176.326 176.094 -0.306 0.000 1.045 97 V CA -1.525 60.632 62.300 -0.239 0.000 0.945 97 V CB 1.330 32.803 31.823 -0.583 0.000 0.993 97 V HN 0.282 nan 8.190 nan 0.000 0.464 98 K N 3.719 123.924 120.400 -0.325 0.000 2.205 98 K HA 0.501 4.818 4.320 -0.005 0.000 0.279 98 K C -0.413 176.148 176.600 -0.065 0.000 1.027 98 K CA -0.427 55.523 56.287 -0.561 0.000 0.932 98 K CB 0.883 33.030 32.500 -0.588 0.000 1.032 98 K HN 0.613 nan 8.250 nan 0.000 0.466 99 M N 3.785 123.439 119.600 0.089 0.000 2.255 99 M HA 0.229 4.706 4.480 -0.005 0.000 0.336 99 M C -0.047 176.379 176.300 0.210 0.000 1.135 99 M CA -0.462 55.022 55.300 0.306 0.000 1.145 99 M CB 0.758 33.652 32.600 0.490 0.000 1.473 99 M HN 0.329 nan 8.290 nan 0.000 0.462 100 L N 1.565 122.869 121.223 0.135 0.000 2.371 100 L HA 0.451 4.788 4.340 -0.005 0.000 0.272 100 L C 0.122 176.934 176.870 -0.098 0.000 1.124 100 L CA -0.344 54.494 54.840 -0.003 0.000 0.816 100 L CB 0.904 42.946 42.059 -0.029 0.000 1.129 100 L HN 0.798 nan 8.230 nan 0.000 0.448 101 S N 2.301 117.801 115.700 -0.333 0.000 2.579 101 S HA 0.848 5.314 4.470 -0.005 0.000 0.272 101 S C -0.935 173.379 174.600 -0.476 0.000 1.141 101 S CA -1.085 56.684 58.200 -0.718 0.000 0.843 101 S CB 2.623 64.944 63.200 -1.464 0.000 1.122 101 S HN 0.789 nan 8.310 nan 0.000 0.468 102 R N 0.584 120.792 120.500 -0.487 0.000 2.584 102 R HA 0.589 4.926 4.340 -0.005 0.000 0.276 102 R C -1.500 174.580 176.300 -0.366 0.000 1.046 102 R CA -0.660 55.237 56.100 -0.339 0.000 0.906 102 R CB 1.489 31.636 30.300 -0.255 0.000 1.215 102 R HN 0.697 nan 8.270 nan 0.000 0.449 103 E N 1.654 121.673 120.200 -0.302 0.000 2.277 103 E HA 0.230 4.577 4.350 -0.005 0.000 0.274 103 E C -0.764 175.622 176.600 -0.356 0.000 1.022 103 E CA -0.760 55.452 56.400 -0.313 0.000 0.853 103 E CB 1.484 31.059 29.700 -0.209 0.000 1.086 103 E HN 0.420 nan 8.360 nan 0.000 0.397 104 E N 1.170 121.065 120.200 -0.508 0.000 2.293 104 E HA 0.317 4.664 4.350 -0.005 0.000 0.270 104 E C -1.240 175.183 176.600 -0.296 0.000 0.879 104 E CA -0.589 55.511 56.400 -0.498 0.000 0.756 104 E CB 2.334 31.531 29.700 -0.839 0.000 1.208 104 E HN 0.312 nan 8.360 nan 0.000 0.428 105 T N 2.824 117.304 114.554 -0.122 0.000 2.786 105 T HA 0.436 4.783 4.350 -0.005 0.000 0.283 105 T C 0.210 174.939 174.700 0.047 0.000 0.992 105 T CA -0.623 61.471 62.100 -0.010 0.000 0.954 105 T CB 0.542 69.400 68.868 -0.018 0.000 0.934 105 T HN 0.200 nan 8.240 nan 0.000 0.440 106 I N 3.815 124.456 120.570 0.118 0.000 2.304 106 I HA 0.236 4.403 4.170 -0.005 0.000 0.291 106 I C 0.802 176.954 176.117 0.058 0.000 1.018 106 I CA -0.448 60.917 61.300 0.109 0.000 1.260 106 I CB 0.434 38.517 38.000 0.139 0.000 1.390 106 I HN 0.526 nan 8.210 nan 0.000 0.475 107 T N 6.223 120.797 114.554 0.033 0.000 2.856 107 T HA 0.463 4.810 4.350 -0.005 0.000 0.292 107 T C 0.240 174.950 174.700 0.017 0.000 0.980 107 T CA -0.316 61.796 62.100 0.020 0.000 1.091 107 T CB 1.545 70.418 68.868 0.008 0.000 0.936 107 T HN 0.300 nan 8.240 nan 0.000 0.503 108 V N 3.802 123.725 119.914 0.016 0.000 2.444 108 V HA 0.376 4.493 4.120 -0.005 0.000 0.294 108 V C 0.134 176.234 176.094 0.009 0.000 1.022 108 V CA -1.260 61.047 62.300 0.013 0.000 0.850 108 V CB 1.527 33.359 31.823 0.015 0.000 0.992 108 V HN 0.733 nan 8.190 nan 0.000 0.426 109 K N 4.409 124.814 120.400 0.007 0.000 2.430 109 K HA 0.072 4.389 4.320 -0.005 0.000 0.280 109 K C 0.568 177.172 176.600 0.008 0.000 1.063 109 K CA 1.038 57.329 56.287 0.006 0.000 1.071 109 K CB -0.902 31.601 32.500 0.005 0.000 0.899 109 K HN 0.752 nan 8.250 nan 0.000 0.473 110 N N 1.803 120.508 118.700 0.008 0.000 2.754 110 N HA -0.199 4.538 4.740 -0.005 0.000 0.248 110 N C -0.428 175.088 175.510 0.010 0.000 1.093 110 N CA 0.635 53.690 53.050 0.008 0.000 0.699 110 N CB -0.893 37.599 38.487 0.008 0.000 1.016 110 N HN 0.777 nan 8.380 nan 0.000 0.552 111 G N -0.732 108.074 108.800 0.010 0.000 2.687 111 G HA2 0.502 4.458 3.960 -0.005 0.000 0.291 111 G HA3 0.502 4.458 3.960 -0.005 0.000 0.291 111 G C -1.375 173.533 174.900 0.013 0.000 1.420 111 G CA -0.651 44.456 45.100 0.012 0.000 0.796 111 G HN 0.079 nan 8.290 nan 0.000 0.485 112 Q N -0.622 119.187 119.800 0.015 0.000 2.368 112 Q HA 0.561 4.898 4.340 -0.005 0.000 0.237 112 Q C 0.515 176.528 176.000 0.022 0.000 0.987 112 Q CA -0.166 55.647 55.803 0.018 0.000 0.896 112 Q CB 1.354 30.103 28.738 0.019 0.000 1.241 112 Q HN 0.775 nan 8.270 nan 0.000 0.485 113 A N 2.172 125.006 122.820 0.024 0.000 2.287 113 A HA 0.359 4.676 4.320 -0.005 0.000 0.273 113 A C -0.612 176.999 177.584 0.045 0.000 1.091 113 A CA -0.223 51.833 52.037 0.032 0.000 0.817 113 A CB 0.668 19.684 19.000 0.027 0.000 1.069 113 A HN 0.738 nan 8.150 nan 0.000 0.492 114 E N -0.389 119.852 120.200 0.068 0.000 2.292 114 E HA 0.485 4.832 4.350 -0.005 0.000 0.272 114 E C -1.062 175.636 176.600 0.163 0.000 0.881 114 E CA -0.529 55.931 56.400 0.101 0.000 0.754 114 E CB 2.209 31.966 29.700 0.095 0.000 1.201 114 E HN 0.762 nan 8.360 nan 0.000 0.425 115 T N 0.334 114.985 114.554 0.162 0.000 2.887 115 T HA 0.793 5.140 4.350 -0.005 0.000 0.288 115 T C -0.825 174.041 174.700 0.276 0.000 1.021 115 T CA -0.615 61.581 62.100 0.159 0.000 1.000 115 T CB 0.759 69.645 68.868 0.030 0.000 1.034 115 T HN 0.421 nan 8.240 nan 0.000 0.467 116 F N -0.996 118.954 119.950 0.001 0.000 2.711 116 F HA 0.802 5.325 4.527 -0.005 0.000 0.313 116 F C -1.082 174.706 175.800 -0.019 0.000 1.141 116 F CA -1.101 56.907 58.000 0.013 0.000 0.941 116 F CB 0.948 39.965 39.000 0.029 0.000 1.349 116 F HN 0.597 nan 8.300 nan 0.000 0.464 117 T N 1.589 116.163 114.554 0.034 0.000 2.888 117 T HA 0.697 5.044 4.350 -0.005 0.000 0.284 117 T C -1.043 173.612 174.700 -0.076 0.000 1.017 117 T CA -0.663 61.323 62.100 -0.189 0.000 1.022 117 T CB 1.909 70.668 68.868 -0.182 0.000 1.013 117 T HN 0.593 nan 8.240 nan 0.000 0.465 118 V N 2.340 122.096 119.914 -0.265 0.000 2.459 118 V HA 0.534 4.651 4.120 -0.005 0.000 0.295 118 V C -1.100 174.841 176.094 -0.256 0.000 1.029 118 V CA -0.977 61.278 62.300 -0.076 0.000 0.874 118 V CB 1.367 33.161 31.823 -0.048 0.000 0.985 118 V HN 0.852 nan 8.190 nan 0.000 0.438 119 W N 3.523 124.833 121.300 0.017 0.000 2.689 119 W HA 0.836 5.493 4.660 -0.005 0.000 0.340 119 W C 0.132 176.630 176.519 -0.035 0.000 1.060 119 W CA -0.586 56.752 57.345 -0.011 0.000 1.218 119 W CB 1.636 31.095 29.460 -0.002 0.000 1.410 119 W HN 0.463 nan 8.180 nan 0.000 0.528 120 R N 0.985 121.615 120.500 0.216 0.000 2.668 120 R HA 0.660 4.997 4.340 -0.005 0.000 0.272 120 R C -0.656 175.639 176.300 -0.009 0.000 1.019 120 R CA -0.386 55.745 56.100 0.053 0.000 0.894 120 R CB 1.856 32.155 30.300 -0.001 0.000 1.228 120 R HN 0.592 nan 8.270 nan 0.000 0.460 121 T N -1.213 113.246 114.554 -0.158 0.000 2.773 121 T HA 0.184 4.531 4.350 -0.005 0.000 0.278 121 T C 0.850 175.370 174.700 -0.300 0.000 1.011 121 T CA -0.334 61.559 62.100 -0.344 0.000 1.014 121 T CB 1.176 69.480 68.868 -0.939 0.000 1.293 121 T HN 0.296 nan 8.240 nan 0.000 0.554 122 V N 0.656 120.345 119.914 -0.376 0.000 2.568 122 V HA -0.175 3.942 4.120 -0.005 0.000 0.253 122 V C 2.086 177.806 176.094 -0.624 0.000 1.072 122 V CA 2.263 64.274 62.300 -0.482 0.000 1.084 122 V CB -1.274 30.165 31.823 -0.641 0.000 0.676 122 V HN 0.955 nan 8.190 nan 0.000 0.469 123 H N -0.501 118.283 119.070 -0.476 0.000 2.431 123 H HA 0.491 5.043 4.556 -0.005 0.000 0.295 123 H C 0.972 176.088 175.328 -0.353 0.000 1.038 123 H CA 0.614 56.321 56.048 -0.569 0.000 1.360 123 H CB 0.290 29.620 29.762 -0.719 0.000 1.433 123 H HN 0.628 nan 8.280 nan 0.000 0.536 124 G N -0.672 108.032 108.800 -0.161 0.000 2.345 124 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.285 124 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.285 124 G C -1.627 173.238 174.900 -0.059 0.000 1.297 124 G CA -1.104 43.932 45.100 -0.107 0.000 0.875 124 G HN 0.055 nan 8.290 nan 0.000 0.506 125 N N 0.138 118.827 118.700 -0.017 0.000 2.479 125 N HA 0.384 5.121 4.740 -0.005 0.000 0.257 125 N C 0.401 175.948 175.510 0.062 0.000 1.232 125 N CA -0.333 52.736 53.050 0.033 0.000 0.920 125 N CB 0.508 39.028 38.487 0.056 0.000 1.105 125 N HN 0.377 nan 8.380 nan 0.000 0.444 126 I N 2.719 123.350 120.570 0.101 0.000 2.452 126 I HA 0.013 4.180 4.170 -0.005 0.000 0.287 126 I C 1.586 177.787 176.117 0.140 0.000 1.079 126 I CA 0.078 61.444 61.300 0.110 0.000 1.387 126 I CB 0.026 38.090 38.000 0.108 0.000 1.404 126 I HN 0.522 nan 8.210 nan 0.000 0.522 127 L N 5.581 126.892 121.223 0.146 0.000 2.034 127 L HA -0.054 4.282 4.340 -0.005 0.000 0.203 127 L C 0.770 177.731 176.870 0.152 0.000 1.074 127 L CA 1.062 55.990 54.840 0.147 0.000 0.748 127 L CB 0.098 42.247 42.059 0.150 0.000 0.905 127 L HN 0.733 nan 8.230 nan 0.000 0.439 128 Q N -1.696 118.221 119.800 0.194 0.000 2.522 128 Q HA 0.459 4.796 4.340 -0.005 0.000 0.285 128 Q C -1.106 175.014 176.000 0.200 0.000 0.982 128 Q CA -0.874 55.045 55.803 0.193 0.000 0.805 128 Q CB 1.790 30.643 28.738 0.193 0.000 1.457 128 Q HN 0.024 nan 8.270 nan 0.000 0.394 129 T N -1.883 112.745 114.554 0.123 0.000 2.900 129 T HA 0.536 4.883 4.350 -0.005 0.000 0.295 129 T C -1.288 173.452 174.700 0.066 0.000 1.044 129 T CA -0.656 61.468 62.100 0.040 0.000 0.995 129 T CB 1.831 70.684 68.868 -0.025 0.000 1.072 129 T HN 0.577 nan 8.240 nan 0.000 0.473 130 D N 1.563 121.981 120.400 0.030 0.000 2.446 130 D HA 0.272 4.909 4.640 -0.005 0.000 0.251 130 D C 0.847 177.155 176.300 0.013 0.000 1.137 130 D CA -0.549 53.481 54.000 0.050 0.000 0.890 130 D CB 1.638 42.494 40.800 0.093 0.000 1.071 130 D HN 0.671 nan 8.370 nan 0.000 0.528 131 Q N 0.952 120.762 119.800 0.016 0.000 2.472 131 Q HA 0.007 4.343 4.340 -0.005 0.000 0.208 131 Q C 1.701 177.709 176.000 0.013 0.000 0.958 131 Q CA 0.951 56.758 55.803 0.006 0.000 0.932 131 Q CB 0.057 28.797 28.738 0.003 0.000 1.007 131 Q HN 0.490 nan 8.270 nan 0.000 0.508 132 T N -2.709 111.858 114.554 0.021 0.000 2.978 132 T HA -0.019 4.328 4.350 -0.005 0.000 0.262 132 T C 1.810 176.524 174.700 0.024 0.000 1.063 132 T CA 1.240 63.355 62.100 0.024 0.000 1.140 132 T CB -0.222 68.664 68.868 0.030 0.000 0.886 132 T HN 0.256 nan 8.240 nan 0.000 0.470 133 T N 0.129 114.697 114.554 0.023 0.000 3.039 133 T HA 0.172 4.519 4.350 -0.005 0.000 0.250 133 T C 0.224 174.932 174.700 0.015 0.000 1.052 133 T CA 0.003 62.114 62.100 0.020 0.000 1.125 133 T CB -0.070 68.807 68.868 0.015 0.000 0.908 133 T HN 0.294 nan 8.240 nan 0.000 0.473 134 Q N 1.103 120.907 119.800 0.007 0.000 2.434 134 Q HA -0.097 4.240 4.340 -0.005 0.000 0.288 134 Q C -0.974 175.019 176.000 -0.011 0.000 1.372 134 Q CA 0.469 56.279 55.803 0.011 0.000 0.731 134 Q CB -2.534 26.229 28.738 0.041 0.000 1.126 134 Q HN 0.550 nan 8.270 nan 0.000 0.398 135 T N -0.100 114.413 114.554 -0.069 0.000 2.861 135 T HA 0.831 5.178 4.350 -0.005 0.000 0.287 135 T C -0.476 174.068 174.700 -0.259 0.000 1.003 135 T CA 0.045 62.033 62.100 -0.186 0.000 0.977 135 T CB 2.001 70.712 68.868 -0.262 0.000 0.996 135 T HN 0.398 nan 8.240 nan 0.000 0.448 136 A N 2.377 125.000 122.820 -0.328 0.000 2.393 136 A HA 0.766 5.082 4.320 -0.005 0.000 0.306 136 A C -1.713 175.634 177.584 -0.394 0.000 1.050 136 A CA -0.729 51.149 52.037 -0.264 0.000 0.724 136 A CB 0.896 19.805 19.000 -0.153 0.000 1.248 136 A HN 0.791 nan 8.150 nan 0.000 0.424 137 Y N 1.014 121.318 120.300 0.006 0.000 2.326 137 Y HA 0.536 5.083 4.550 -0.006 0.000 0.337 137 Y C 0.727 176.637 175.900 0.018 0.000 1.023 137 Y CA 0.023 58.132 58.100 0.015 0.000 1.143 137 Y CB 1.749 40.224 38.460 0.026 0.000 1.183 137 Y HN 0.815 nan 8.280 nan 0.000 0.485 138 A N 4.257 127.169 122.820 0.154 0.000 2.304 138 A HA 0.507 4.823 4.320 -0.005 0.000 0.323 138 A C -0.537 177.134 177.584 0.145 0.000 1.195 138 A CA -1.046 51.051 52.037 0.100 0.000 0.826 138 A CB 0.633 19.642 19.000 0.015 0.000 1.184 138 A HN 0.733 nan 8.150 nan 0.000 0.496 139 K N 2.093 122.556 120.400 0.105 0.000 2.284 139 K HA 0.337 4.654 4.320 -0.005 0.000 0.287 139 K C -0.320 176.306 176.600 0.044 0.000 1.081 139 K CA 0.051 56.395 56.287 0.095 0.000 0.910 139 K CB 0.509 33.055 32.500 0.077 0.000 1.088 139 K HN 0.567 nan 8.250 nan 0.000 0.478 140 S N 4.631 120.385 115.700 0.090 0.000 2.438 140 S HA 0.392 4.859 4.470 -0.005 0.000 0.316 140 S C -0.780 173.885 174.600 0.107 0.000 1.084 140 S CA -0.906 57.295 58.200 0.003 0.000 1.107 140 S CB 0.420 63.575 63.200 -0.074 0.000 0.981 140 S HN 0.628 nan 8.310 nan 0.000 0.466 141 R N 3.078 123.510 120.500 -0.113 0.000 2.346 141 R HA 0.572 4.909 4.340 -0.005 0.000 0.311 141 R C 1.176 177.394 176.300 -0.136 0.000 0.983 141 R CA -0.241 55.648 56.100 -0.352 0.000 0.880 141 R CB 1.024 30.520 30.300 -1.339 0.000 1.100 141 R HN 0.677 nan 8.270 nan 0.000 0.453 142 A N 3.745 126.553 122.820 -0.020 0.000 2.067 142 A HA -0.102 4.215 4.320 -0.005 0.000 0.219 142 A C 0.951 178.528 177.584 -0.011 0.000 1.158 142 A CA 0.756 52.810 52.037 0.028 0.000 0.661 142 A CB -0.409 18.487 19.000 -0.173 0.000 0.801 142 A HN 0.959 nan 8.150 nan 0.000 0.452 143 W N -0.608 120.698 121.300 0.010 0.000 3.353 143 W HA 0.254 4.910 4.660 -0.006 0.000 0.304 143 W C -0.629 175.892 176.519 0.004 0.000 1.273 143 W CA -0.436 56.889 57.345 -0.034 0.000 1.773 143 W CB -0.719 28.695 29.460 -0.077 0.000 1.095 143 W HN 0.167 nan 8.180 nan 0.000 0.676 144 D N 1.906 122.202 120.400 -0.174 0.000 2.472 144 D HA 0.182 4.819 4.640 -0.005 0.000 0.248 144 D C 1.518 177.831 176.300 0.022 0.000 1.174 144 D CA 2.137 56.061 54.000 -0.127 0.000 0.883 144 D CB 0.584 41.268 40.800 -0.193 0.000 1.149 144 D HN 0.395 nan 8.370 nan 0.000 0.488 145 G N 3.817 112.658 108.800 0.068 0.000 2.141 145 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.242 145 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.242 145 G C 0.793 175.730 174.900 0.061 0.000 0.982 145 G CA 0.496 45.627 45.100 0.050 0.000 0.662 145 G HN 0.586 nan 8.290 nan 0.000 0.527 146 K N -0.697 119.765 120.400 0.104 0.000 2.533 146 K HA 0.288 4.605 4.320 -0.005 0.000 0.202 146 K C 1.464 178.107 176.600 0.073 0.000 1.096 146 K CA 0.206 56.535 56.287 0.070 0.000 1.056 146 K CB 0.547 33.081 32.500 0.056 0.000 0.890 146 K HN 0.225 nan 8.250 nan 0.000 0.552 147 E N 0.817 121.087 120.200 0.117 0.000 2.038 147 E HA -0.163 4.184 4.350 -0.005 0.000 0.195 147 E C 1.761 178.357 176.600 -0.007 0.000 1.000 147 E CA 1.388 57.825 56.400 0.062 0.000 0.803 147 E CB -0.183 29.575 29.700 0.096 0.000 0.750 147 E HN -0.025 nan 8.360 nan 0.000 0.448 148 V N 1.055 120.970 119.914 0.001 0.000 2.343 148 V HA -0.256 3.860 4.120 -0.005 0.000 0.247 148 V C 2.229 178.309 176.094 -0.024 0.000 1.051 148 V CA 1.782 64.070 62.300 -0.020 0.000 1.036 148 V CB -0.910 30.906 31.823 -0.012 0.000 0.654 148 V HN 0.365 nan 8.190 nan 0.000 0.451 149 A N -0.303 122.506 122.820 -0.020 0.000 2.024 149 A HA -0.205 4.112 4.320 -0.005 0.000 0.220 149 A C 2.460 180.012 177.584 -0.053 0.000 1.164 149 A CA 2.192 54.210 52.037 -0.033 0.000 0.643 149 A CB -0.576 18.398 19.000 -0.043 0.000 0.806 149 A HN 0.529 nan 8.150 nan 0.000 0.451 150 S N -0.397 115.272 115.700 -0.051 0.000 2.355 150 S HA -0.074 4.393 4.470 -0.005 0.000 0.222 150 S C 1.855 176.495 174.600 0.067 0.000 1.031 150 S CA 1.061 59.231 58.200 -0.051 0.000 0.993 150 S CB -0.462 62.698 63.200 -0.067 0.000 0.859 150 S HN 0.557 nan 8.310 nan 0.000 0.453 151 L N 1.335 122.575 121.223 0.028 0.000 2.013 151 L HA -0.165 4.172 4.340 -0.005 0.000 0.212 151 L C 2.118 178.993 176.870 0.009 0.000 1.073 151 L CA 1.582 56.428 54.840 0.010 0.000 0.753 151 L CB -0.362 41.643 42.059 -0.089 0.000 0.890 151 L HN 0.343 nan 8.230 nan 0.000 0.432 152 L N -0.810 120.381 121.223 -0.054 0.000 2.093 152 L HA -0.167 4.169 4.340 -0.005 0.000 0.208 152 L C 2.809 179.576 176.870 -0.172 0.000 1.085 152 L CA 1.002 55.739 54.840 -0.172 0.000 0.755 152 L CB -0.707 41.293 42.059 -0.097 0.000 0.904 152 L HN 0.306 nan 8.230 nan 0.000 0.435 153 A N -0.645 122.148 122.820 -0.044 0.000 1.902 153 A HA -0.249 4.067 4.320 -0.005 0.000 0.217 153 A C 2.106 179.721 177.584 0.051 0.000 1.181 153 A CA 1.208 53.227 52.037 -0.029 0.000 0.623 153 A CB -0.876 18.033 19.000 -0.153 0.000 0.818 153 A HN 0.564 nan 8.150 nan 0.000 0.443 154 W N 1.116 122.422 121.300 0.009 0.000 2.392 154 W HA -0.096 4.560 4.660 -0.006 0.000 0.279 154 W C 2.035 178.440 176.519 -0.190 0.000 1.225 154 W CA 1.932 59.248 57.345 -0.047 0.000 1.233 154 W CB -0.783 28.655 29.460 -0.036 0.000 1.122 154 W HN 0.419 nan 8.180 nan 0.000 0.561 155 T N -1.671 112.901 114.554 0.031 0.000 2.814 155 T HA -0.140 4.207 4.350 -0.005 0.000 0.254 155 T C 1.309 176.008 174.700 -0.001 0.000 1.037 155 T CA 1.528 63.585 62.100 -0.071 0.000 1.143 155 T CB -0.655 68.094 68.868 -0.199 0.000 0.866 155 T HN 0.206 nan 8.240 nan 0.000 0.431 156 H N 1.741 120.863 119.070 0.088 0.000 2.456 156 H HA -0.092 4.461 4.556 -0.006 0.000 0.296 156 H C 2.525 177.830 175.328 -0.037 0.000 1.079 156 H CA 1.261 57.335 56.048 0.042 0.000 1.322 156 H CB -0.074 29.679 29.762 -0.016 0.000 1.388 156 H HN 0.480 nan 8.280 nan 0.000 0.538 157 Q N 0.604 120.390 119.800 -0.024 0.000 2.224 157 Q HA -0.121 4.216 4.340 -0.005 0.000 0.203 157 Q C 1.820 177.659 176.000 -0.269 0.000 0.970 157 Q CA 1.422 57.132 55.803 -0.155 0.000 0.865 157 Q CB -0.328 28.192 28.738 -0.363 0.000 0.922 157 Q HN 0.472 nan 8.270 nan 0.000 0.445 158 M N 0.361 119.762 119.600 -0.332 0.000 2.279 158 M HA -0.095 4.382 4.480 -0.005 0.000 0.264 158 M C 1.413 177.739 176.300 0.044 0.000 1.062 158 M CA 1.557 56.645 55.300 -0.355 0.000 1.099 158 M CB -0.135 32.479 32.600 0.022 0.000 1.394 158 M HN 0.220 nan 8.290 nan 0.000 0.426 159 K N 0.225 120.654 120.400 0.048 0.000 2.400 159 K HA 0.239 4.556 4.320 -0.005 0.000 0.194 159 K C 0.698 177.343 176.600 0.074 0.000 1.033 159 K CA -0.085 56.212 56.287 0.017 0.000 1.021 159 K CB 0.069 32.484 32.500 -0.140 0.000 0.808 159 K HN 0.196 nan 8.250 nan 0.000 0.505 160 A N 1.901 124.796 122.820 0.125 0.000 2.483 160 A HA 0.012 4.329 4.320 -0.005 0.000 0.238 160 A C 0.495 178.221 177.584 0.236 0.000 1.070 160 A CA 0.376 52.531 52.037 0.197 0.000 0.770 160 A CB 0.290 19.491 19.000 0.334 0.000 1.008 160 A HN 0.210 nan 8.150 nan 0.000 0.497 161 K N 0.239 120.768 120.400 0.215 0.000 2.438 161 K HA 0.101 4.417 4.320 -0.005 0.000 0.206 161 K C -0.500 176.245 176.600 0.241 0.000 1.081 161 K CA 0.337 56.745 56.287 0.201 0.000 1.053 161 K CB 0.260 32.842 32.500 0.138 0.000 0.908 161 K HN 0.929 nan 8.250 nan 0.000 0.556 162 N N -2.356 116.533 118.700 0.315 0.000 3.106 162 N HA -0.020 4.716 4.740 -0.005 0.000 0.253 162 N C -0.104 175.658 175.510 0.420 0.000 1.506 162 N CA -0.973 52.303 53.050 0.378 0.000 0.876 162 N CB -0.200 38.431 38.487 0.239 0.000 1.452 162 N HN -0.062 nan 8.380 nan 0.000 0.542 163 W N 0.639 121.948 121.300 0.015 0.000 2.358 163 W HA -0.181 4.476 4.660 -0.005 0.000 0.303 163 W C 1.024 177.512 176.519 -0.052 0.000 1.208 163 W CA 2.246 59.394 57.345 -0.328 0.000 1.274 163 W CB -0.004 29.011 29.460 -0.740 0.000 1.138 163 W HN 0.704 nan 8.180 nan 0.000 0.515 164 Q N 0.425 120.228 119.800 0.005 0.000 2.030 164 Q HA -0.253 4.083 4.340 -0.005 0.000 0.204 164 Q C 2.027 177.983 176.000 -0.073 0.000 0.986 164 Q CA 2.227 57.992 55.803 -0.064 0.000 0.843 164 Q CB -0.717 28.033 28.738 0.019 0.000 0.904 164 Q HN 0.420 nan 8.270 nan 0.000 0.420 165 E N -0.015 120.202 120.200 0.029 0.000 2.106 165 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 165 E C 1.643 178.263 176.600 0.034 0.000 0.984 165 E CA 0.770 57.186 56.400 0.026 0.000 0.806 165 E CB -0.202 29.549 29.700 0.086 0.000 0.750 165 E HN 0.390 nan 8.360 nan 0.000 0.458 166 W N 2.005 123.259 121.300 -0.076 0.000 2.335 166 W HA -0.222 4.434 4.660 -0.006 0.000 0.311 166 W C 2.572 178.968 176.519 -0.204 0.000 1.213 166 W CA 2.738 60.050 57.345 -0.056 0.000 1.274 166 W CB -0.434 29.114 29.460 0.147 0.000 1.148 166 W HN 0.050 nan 8.180 nan 0.000 0.498 167 T N -1.626 112.689 114.554 -0.399 0.000 2.962 167 T HA -0.202 4.145 4.350 -0.005 0.000 0.270 167 T C 1.526 175.881 174.700 -0.574 0.000 1.088 167 T CA 1.548 63.279 62.100 -0.616 0.000 1.127 167 T CB -0.501 67.978 68.868 -0.648 0.000 0.883 167 T HN 0.379 nan 8.240 nan 0.000 0.493 168 Q N 0.219 119.775 119.800 -0.406 0.000 2.170 168 Q HA -0.082 4.255 4.340 -0.005 0.000 0.203 168 Q C 2.575 178.312 176.000 -0.438 0.000 0.976 168 Q CA 1.146 56.718 55.803 -0.384 0.000 0.858 168 Q CB -0.077 28.516 28.738 -0.242 0.000 0.907 168 Q HN 0.506 nan 8.270 nan 0.000 0.433 169 Q N -0.353 119.198 119.800 -0.415 0.000 2.163 169 Q HA 0.024 4.361 4.340 -0.005 0.000 0.198 169 Q C 2.078 177.701 176.000 -0.628 0.000 0.954 169 Q CA 1.186 56.763 55.803 -0.376 0.000 0.851 169 Q CB -0.298 28.317 28.738 -0.205 0.000 0.928 169 Q HN 0.354 nan 8.270 nan 0.000 0.459 170 A N 1.365 123.669 122.820 -0.860 0.000 1.940 170 A HA -0.107 4.210 4.320 -0.005 0.000 0.219 170 A C 2.250 179.159 177.584 -1.125 0.000 1.176 170 A CA 1.843 53.118 52.037 -1.270 0.000 0.631 170 A CB -0.638 17.716 19.000 -1.077 0.000 0.814 170 A HN 0.336 nan 8.150 nan 0.000 0.446 171 A N -0.709 121.337 122.820 -1.289 0.000 2.178 171 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 171 A C 1.894 179.024 177.584 -0.757 0.000 1.157 171 A CA 1.562 52.725 52.037 -1.456 0.000 0.689 171 A CB -0.279 17.757 19.000 -1.607 0.000 0.787 171 A HN 0.571 nan 8.150 nan 0.000 0.465 172 K N -0.933 119.094 120.400 -0.623 0.000 2.355 172 K HA 0.101 4.418 4.320 -0.005 0.000 0.198 172 K C 0.451 176.805 176.600 -0.410 0.000 1.039 172 K CA -0.210 55.828 56.287 -0.416 0.000 1.075 172 K CB 0.397 32.715 32.500 -0.302 0.000 0.870 172 K HN 0.262 nan 8.250 nan 0.000 0.540 173 Q N 1.037 120.466 119.800 -0.619 0.000 2.307 173 Q HA 0.205 4.541 4.340 -0.005 0.000 0.259 173 Q C 0.100 175.795 176.000 -0.507 0.000 0.998 173 Q CA 0.003 55.419 55.803 -0.644 0.000 0.923 173 Q CB 1.506 29.545 28.738 -1.165 0.000 1.196 173 Q HN 0.241 nan 8.270 nan 0.000 0.416 174 A N 5.416 128.037 122.820 -0.331 0.000 2.267 174 A HA 0.220 4.536 4.320 -0.005 0.000 0.213 174 A C 0.636 178.075 177.584 -0.242 0.000 1.192 174 A CA -0.029 51.869 52.037 -0.232 0.000 0.851 174 A CB 0.313 19.272 19.000 -0.069 0.000 0.881 174 A HN 0.653 nan 8.150 nan 0.000 0.494 175 L N -0.496 120.530 121.223 -0.329 0.000 2.439 175 L HA 0.254 4.590 4.340 -0.005 0.000 0.261 175 L C 0.827 177.520 176.870 -0.296 0.000 1.153 175 L CA -0.418 54.188 54.840 -0.390 0.000 0.808 175 L CB 0.827 42.648 42.059 -0.397 0.000 1.126 175 L HN 0.055 nan 8.230 nan 0.000 0.460 176 T N 3.968 118.401 114.554 -0.202 0.000 2.978 176 T HA 0.370 4.717 4.350 -0.005 0.000 0.278 176 T C -0.335 174.304 174.700 -0.101 0.000 0.945 176 T CA -0.263 61.779 62.100 -0.097 0.000 1.070 176 T CB -0.897 68.057 68.868 0.143 0.000 0.948 176 T HN 0.228 nan 8.240 nan 0.000 0.617 177 I N 4.305 124.774 120.570 -0.169 0.000 2.619 177 I HA 0.382 4.549 4.170 -0.005 0.000 0.292 177 I C -0.253 175.856 176.117 -0.014 0.000 1.100 177 I CA -1.130 60.178 61.300 0.012 0.000 1.043 177 I CB 2.142 40.240 38.000 0.163 0.000 1.239 177 I HN 0.445 nan 8.210 nan 0.000 0.420 178 N N 4.079 122.928 118.700 0.247 0.000 2.488 178 N HA 0.246 4.983 4.740 -0.005 0.000 0.274 178 N C -1.153 174.567 175.510 0.350 0.000 1.111 178 N CA -0.125 53.069 53.050 0.240 0.000 0.974 178 N CB 1.400 40.211 38.487 0.541 0.000 1.089 178 N HN 0.376 nan 8.380 nan 0.000 0.465 179 W N 2.207 123.401 121.300 -0.178 0.000 2.606 179 W HA 0.403 5.059 4.660 -0.006 0.000 0.332 179 W C -0.573 175.972 176.519 0.042 0.000 1.052 179 W CA -0.582 56.816 57.345 0.088 0.000 1.223 179 W CB 0.371 29.891 29.460 0.100 0.000 1.383 179 W HN 0.352 nan 8.180 nan 0.000 0.524 180 Y N 2.147 122.955 120.300 0.846 0.000 2.462 180 Y HA 0.442 4.988 4.550 -0.006 0.000 0.346 180 Y C -0.842 175.278 175.900 0.367 0.000 0.976 180 Y CA -1.552 56.929 58.100 0.635 0.000 1.044 180 Y CB 1.788 40.523 38.460 0.457 0.000 1.230 180 Y HN 0.312 nan 8.280 nan 0.000 0.455 181 Y N 1.447 121.829 120.300 0.137 0.000 2.462 181 Y HA 0.866 5.413 4.550 -0.006 0.000 0.346 181 Y C -1.199 174.730 175.900 0.048 0.000 0.976 181 Y CA -1.114 56.865 58.100 -0.201 0.000 1.044 181 Y CB 1.588 39.701 38.460 -0.578 0.000 1.230 181 Y HN 0.784 nan 8.280 nan 0.000 0.455 182 A N 4.191 126.762 122.820 -0.415 0.000 2.572 182 A HA 0.706 5.023 4.320 -0.005 0.000 0.295 182 A C -1.841 175.317 177.584 -0.710 0.000 1.072 182 A CA -0.436 51.438 52.037 -0.273 0.000 0.691 182 A CB 1.497 20.530 19.000 0.055 0.000 1.291 182 A HN 0.799 nan 8.150 nan 0.000 0.404 183 D N -0.781 119.215 120.400 -0.674 0.000 2.610 183 D HA 0.447 5.083 4.640 -0.005 0.000 0.271 183 D C 0.584 176.131 176.300 -1.255 0.000 1.174 183 D CA -0.084 53.286 54.000 -1.048 0.000 0.949 183 D CB 0.448 40.976 40.800 -0.453 0.000 1.430 183 D HN 0.367 nan 8.370 nan 0.000 0.467 184 V N 0.026 119.269 119.914 -1.119 0.000 2.720 184 V HA -0.129 3.987 4.120 -0.005 0.000 0.256 184 V C 1.292 177.285 176.094 -0.169 0.000 1.082 184 V CA 1.275 63.287 62.300 -0.480 0.000 1.101 184 V CB -0.988 30.773 31.823 -0.102 0.000 0.693 184 V HN 0.550 nan 8.190 nan 0.000 0.479 185 N N 0.578 119.186 118.700 -0.154 0.000 2.398 185 N HA 0.122 4.858 4.740 -0.005 0.000 0.188 185 N C 1.644 177.129 175.510 -0.042 0.000 1.122 185 N CA 1.065 54.085 53.050 -0.050 0.000 0.866 185 N CB 0.943 39.426 38.487 -0.007 0.000 0.970 185 N HN 0.655 nan 8.380 nan 0.000 0.462 186 G N 0.728 109.485 108.800 -0.071 0.000 2.176 186 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.232 186 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.232 186 G C -0.121 174.746 174.900 -0.055 0.000 0.986 186 G CA -0.487 44.593 45.100 -0.035 0.000 0.643 186 G HN 0.258 nan 8.290 nan 0.000 0.522 187 N N 0.809 119.477 118.700 -0.053 0.000 2.530 187 N HA 0.577 5.314 4.740 -0.005 0.000 0.273 187 N C 0.520 176.027 175.510 -0.005 0.000 1.173 187 N CA 0.798 53.796 53.050 -0.088 0.000 0.967 187 N CB 1.343 39.874 38.487 0.074 0.000 1.109 187 N HN 0.837 nan 8.380 nan 0.000 0.453 188 I N -2.871 117.617 120.570 -0.137 0.000 2.769 188 I HA 0.866 5.032 4.170 -0.005 0.000 0.298 188 I C -0.085 176.040 176.117 0.014 0.000 1.128 188 I CA -0.976 60.364 61.300 0.066 0.000 1.031 188 I CB 2.394 40.434 38.000 0.066 0.000 1.235 188 I HN 0.427 nan 8.210 nan 0.000 0.423 189 G N 2.801 111.781 108.800 0.301 0.000 2.692 189 G HA2 0.618 4.575 3.960 -0.005 0.000 0.291 189 G HA3 0.618 4.575 3.960 -0.005 0.000 0.291 189 G C -2.603 172.700 174.900 0.670 0.000 1.423 189 G CA -0.638 44.639 45.100 0.295 0.000 0.843 189 G HN 0.814 nan 8.290 nan 0.000 0.486 190 Y N 0.084 120.727 120.300 0.572 0.000 2.479 190 Y HA 0.659 5.206 4.550 -0.005 0.000 0.338 190 Y C -1.490 174.674 175.900 0.440 0.000 1.055 190 Y CA -1.043 57.310 58.100 0.421 0.000 1.023 190 Y CB 2.212 40.821 38.460 0.249 0.000 1.287 190 Y HN 0.576 nan 8.280 nan 0.000 0.447 191 V N 5.269 124.964 119.914 -0.365 0.000 2.668 191 V HA 0.206 4.322 4.120 -0.005 0.000 0.304 191 V C -1.193 174.484 176.094 -0.695 0.000 1.071 191 V CA -0.871 61.160 62.300 -0.448 0.000 0.894 191 V CB 1.520 33.267 31.823 -0.126 0.000 1.008 191 V HN 0.845 nan 8.190 nan 0.000 0.425 192 H N 3.420 122.043 119.070 -0.745 0.000 2.969 192 H HA 0.487 5.040 4.556 -0.005 0.000 0.269 192 H C 0.602 175.784 175.328 -0.243 0.000 1.223 192 H CA 0.302 56.094 56.048 -0.427 0.000 1.400 192 H CB 0.519 30.055 29.762 -0.377 0.000 1.500 192 H HN 0.871 nan 8.280 nan 0.000 0.486 193 T N 1.819 116.063 114.554 -0.518 0.000 2.816 193 T HA 0.677 5.023 4.350 -0.005 0.000 0.282 193 T C 0.535 175.010 174.700 -0.375 0.000 0.993 193 T CA 0.038 61.854 62.100 -0.474 0.000 0.994 193 T CB 1.333 69.656 68.868 -0.908 0.000 1.025 193 T HN 0.975 nan 8.240 nan 0.000 0.529 194 G N -0.527 108.081 108.800 -0.320 0.000 2.334 194 G HA2 0.507 4.464 3.960 -0.005 0.000 0.566 194 G HA3 0.507 4.464 3.960 -0.005 0.000 0.566 194 G C -0.717 173.889 174.900 -0.490 0.000 1.413 194 G CA -0.506 44.333 45.100 -0.436 0.000 0.993 194 G HN 1.306 nan 8.290 nan 0.000 0.642 195 A N 0.453 122.945 122.820 -0.547 0.000 2.276 195 A HA 0.789 5.105 4.320 -0.005 0.000 0.300 195 A C -0.913 176.240 177.584 -0.719 0.000 1.235 195 A CA -0.206 51.590 52.037 -0.402 0.000 0.867 195 A CB 0.204 19.105 19.000 -0.164 0.000 1.137 195 A HN 1.095 nan 8.150 nan 0.000 0.527 196 Y N 2.991 123.264 120.300 -0.045 0.000 2.409 196 Y HA 0.486 5.032 4.550 -0.005 0.000 0.343 196 Y C -2.158 173.581 175.900 -0.267 0.000 0.973 196 Y CA -2.741 55.284 58.100 -0.124 0.000 1.064 196 Y CB 1.780 40.221 38.460 -0.032 0.000 1.207 196 Y HN 0.504 nan 8.280 nan 0.000 0.452 197 P HA 0.007 nan 4.420 nan 0.000 0.272 197 P C -0.608 176.478 177.300 -0.357 0.000 1.223 197 P CA -0.103 62.558 63.100 -0.733 0.000 0.784 197 P CB 1.001 31.495 31.700 -2.009 0.000 0.923 198 D N 2.412 122.697 120.400 -0.191 0.000 2.467 198 D HA 0.144 4.780 4.640 -0.005 0.000 0.220 198 D C -0.169 176.152 176.300 0.035 0.000 1.103 198 D CA -0.405 53.572 54.000 -0.038 0.000 0.886 198 D CB 0.131 40.947 40.800 0.026 0.000 1.025 198 D HN 0.144 nan 8.370 nan 0.000 0.514 199 R N 2.314 122.821 120.500 0.011 0.000 2.500 199 R HA 0.265 4.602 4.340 -0.005 0.000 0.275 199 R C 0.439 176.880 176.300 0.234 0.000 1.051 199 R CA -0.852 55.354 56.100 0.176 0.000 1.088 199 R CB 0.753 31.071 30.300 0.029 0.000 1.063 199 R HN 0.378 nan 8.270 nan 0.000 0.511 200 Q N 0.805 120.829 119.800 0.374 0.000 2.364 200 Q HA 0.026 4.363 4.340 -0.005 0.000 0.267 200 Q C -0.150 176.008 176.000 0.264 0.000 0.999 200 Q CA 0.341 56.287 55.803 0.238 0.000 0.886 200 Q CB 1.084 29.881 28.738 0.099 0.000 1.243 200 Q HN 0.475 nan 8.270 nan 0.000 0.415 201 S N 0.747 116.532 115.700 0.141 0.000 2.544 201 S HA 0.269 4.735 4.470 -0.005 0.000 0.290 201 S C 0.890 175.635 174.600 0.242 0.000 1.276 201 S CA 1.053 59.342 58.200 0.149 0.000 1.075 201 S CB -0.202 63.045 63.200 0.078 0.000 0.849 201 S HN 0.799 nan 8.310 nan 0.000 0.494 202 G N 3.151 112.110 108.800 0.265 0.000 2.132 202 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.234 202 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.234 202 G C -0.086 175.043 174.900 0.381 0.000 0.989 202 G CA 0.380 45.661 45.100 0.302 0.000 0.676 202 G HN 0.946 nan 8.290 nan 0.000 0.522 203 H N 0.687 119.951 119.070 0.324 0.000 2.800 203 H HA 0.478 5.031 4.556 -0.005 0.000 0.291 203 H C -0.635 174.723 175.328 0.051 0.000 1.076 203 H CA -0.405 55.772 56.048 0.214 0.000 1.452 203 H CB 0.790 30.756 29.762 0.341 0.000 1.461 203 H HN 0.104 nan 8.280 nan 0.000 0.488 204 D N 7.517 128.071 120.400 0.256 0.000 2.396 204 D HA 0.084 4.720 4.640 -0.005 0.000 0.225 204 D C -1.683 174.734 176.300 0.196 0.000 1.121 204 D CA -2.643 51.441 54.000 0.140 0.000 0.853 204 D CB 1.559 42.378 40.800 0.032 0.000 1.043 204 D HN 0.440 nan 8.370 nan 0.000 0.500 205 P HA -0.044 nan 4.420 nan 0.000 0.239 205 P C 0.681 178.001 177.300 0.033 0.000 1.184 205 P CA 0.370 63.463 63.100 -0.012 0.000 0.760 205 P CB 0.342 31.969 31.700 -0.121 0.000 0.884 206 R N -1.029 119.494 120.500 0.038 0.000 2.280 206 R HA 0.274 4.610 4.340 -0.005 0.000 0.195 206 R C 0.716 177.034 176.300 0.030 0.000 0.935 206 R CA 0.273 56.394 56.100 0.036 0.000 1.033 206 R CB 0.030 30.352 30.300 0.037 0.000 0.964 206 R HN 0.236 nan 8.270 nan 0.000 0.489 207 L N 0.331 121.564 121.223 0.017 0.000 2.393 207 L HA 0.467 4.804 4.340 -0.005 0.000 0.260 207 L C -2.450 174.381 176.870 -0.066 0.000 1.002 207 L CA -2.689 52.136 54.840 -0.026 0.000 0.818 207 L CB 2.005 44.035 42.059 -0.048 0.000 1.369 207 L HN -0.237 nan 8.230 nan 0.000 0.412 208 P HA 0.133 nan 4.420 nan 0.000 0.268 208 P C -1.131 175.992 177.300 -0.295 0.000 1.208 208 P CA -0.259 62.766 63.100 -0.126 0.000 0.777 208 P CB 0.546 32.254 31.700 0.014 0.000 0.875 209 V N -1.504 118.129 119.914 -0.468 0.000 2.864 209 V HA 0.663 4.779 4.120 -0.005 0.000 0.314 209 V C -2.747 173.103 176.094 -0.405 0.000 1.073 209 V CA -3.261 58.629 62.300 -0.682 0.000 0.956 209 V CB 1.481 32.702 31.823 -1.004 0.000 1.023 209 V HN 0.285 nan 8.190 nan 0.000 0.435 210 P HA 0.276 nan 4.420 nan 0.000 0.268 210 P C 0.685 178.100 177.300 0.192 0.000 1.205 210 P CA 0.368 63.462 63.100 -0.010 0.000 0.771 210 P CB 0.777 32.528 31.700 0.085 0.000 0.858 211 G N 0.660 109.567 108.800 0.180 0.000 3.434 211 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.258 211 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.258 211 G C 0.927 176.071 174.900 0.408 0.000 1.128 211 G CA 0.101 45.333 45.100 0.220 0.000 0.792 211 G HN 0.539 nan 8.290 nan 0.000 0.539 212 T N -3.502 111.237 114.554 0.308 0.000 3.160 212 T HA 0.382 4.729 4.350 -0.005 0.000 0.257 212 T C 1.761 176.582 174.700 0.202 0.000 1.147 212 T CA 1.288 63.531 62.100 0.239 0.000 1.064 212 T CB 0.217 69.141 68.868 0.093 0.000 0.949 212 T HN 0.935 nan 8.240 nan 0.000 0.526 213 G N 1.261 110.227 108.800 0.277 0.000 3.033 213 G HA2 -0.179 3.777 3.960 -0.005 0.000 0.196 213 G HA3 -0.179 3.777 3.960 -0.005 0.000 0.196 213 G C 0.861 175.784 174.900 0.038 0.000 1.078 213 G CA -0.004 45.146 45.100 0.083 0.000 0.805 213 G HN 0.392 nan 8.290 nan 0.000 0.472 214 K N 0.274 120.649 120.400 -0.042 0.000 2.296 214 K HA 0.205 4.522 4.320 -0.005 0.000 0.200 214 K C 1.488 177.787 176.600 -0.502 0.000 1.048 214 K CA 0.996 57.101 56.287 -0.302 0.000 0.966 214 K CB -0.299 31.917 32.500 -0.473 0.000 0.754 214 K HN 0.612 nan 8.250 nan 0.000 0.466 215 W N 1.811 123.190 121.300 0.132 0.000 3.256 215 W HA 0.097 4.754 4.660 -0.006 0.000 0.269 215 W C -0.395 176.341 176.519 0.362 0.000 1.310 215 W CA -0.597 56.838 57.345 0.150 0.000 1.673 215 W CB 0.142 29.594 29.460 -0.013 0.000 1.115 215 W HN -0.141 nan 8.180 nan 0.000 0.686 216 D N 0.444 121.123 120.400 0.467 0.000 2.455 216 D HA -0.084 4.553 4.640 -0.005 0.000 0.241 216 D C 0.464 177.017 176.300 0.423 0.000 1.138 216 D CA 0.276 54.501 54.000 0.374 0.000 0.877 216 D CB 0.386 41.328 40.800 0.237 0.000 1.187 216 D HN -0.180 nan 8.370 nan 0.000 0.451 217 W N 1.934 123.466 121.300 0.387 0.000 2.187 217 W HA 0.005 4.661 4.660 -0.006 0.000 0.348 217 W C 1.494 178.107 176.519 0.157 0.000 1.282 217 W CA -0.479 57.029 57.345 0.272 0.000 1.271 217 W CB -0.190 29.411 29.460 0.234 0.000 1.170 217 W HN 0.427 nan 8.180 nan 0.000 0.583 218 K N 1.056 121.673 120.400 0.361 0.000 2.296 218 K HA 0.195 4.512 4.320 -0.005 0.000 0.200 218 K C 1.187 177.894 176.600 0.178 0.000 1.048 218 K CA 0.976 57.385 56.287 0.203 0.000 0.966 218 K CB 0.257 32.840 32.500 0.138 0.000 0.754 218 K HN 0.664 nan 8.250 nan 0.000 0.466 219 G N 0.205 109.141 108.800 0.226 0.000 2.403 219 G HA2 0.093 4.049 3.960 -0.005 0.000 0.223 219 G HA3 0.093 4.049 3.960 -0.005 0.000 0.223 219 G C -1.850 173.127 174.900 0.127 0.000 1.287 219 G CA -1.018 44.186 45.100 0.173 0.000 0.982 219 G HN -0.013 nan 8.290 nan 0.000 0.471 220 L N 0.603 121.865 121.223 0.065 0.000 2.354 220 L HA 0.650 4.987 4.340 -0.005 0.000 0.269 220 L C 0.119 177.001 176.870 0.021 0.000 1.005 220 L CA -0.931 53.914 54.840 0.010 0.000 0.819 220 L CB 1.959 44.020 42.059 0.004 0.000 1.311 220 L HN 0.446 nan 8.230 nan 0.000 0.423 221 L N 2.868 124.104 121.223 0.023 0.000 2.417 221 L HA 0.322 4.658 4.340 -0.005 0.000 0.268 221 L C -1.853 175.055 176.870 0.063 0.000 1.158 221 L CA -1.610 53.258 54.840 0.046 0.000 0.819 221 L CB 0.249 42.350 42.059 0.069 0.000 1.112 221 L HN 0.372 nan 8.230 nan 0.000 0.458 222 P HA -0.016 nan 4.420 nan 0.000 0.274 222 P C 0.342 177.702 177.300 0.101 0.000 1.237 222 P CA -0.363 62.782 63.100 0.075 0.000 0.793 222 P CB 0.597 32.329 31.700 0.054 0.000 0.977 223 F N 1.258 121.184 119.950 -0.040 0.000 2.333 223 F HA -0.122 4.402 4.527 -0.005 0.000 0.300 223 F C 2.108 177.882 175.800 -0.042 0.000 1.083 223 F CA 1.470 59.431 58.000 -0.064 0.000 1.395 223 F CB -0.252 38.673 39.000 -0.125 0.000 1.056 223 F HN 0.452 nan 8.300 nan 0.000 0.529 224 E N -0.335 119.822 120.200 -0.071 0.000 2.204 224 E HA -0.194 4.153 4.350 -0.005 0.000 0.194 224 E C 1.978 178.489 176.600 -0.149 0.000 0.989 224 E CA 1.215 57.538 56.400 -0.129 0.000 0.824 224 E CB -0.046 29.637 29.700 -0.029 0.000 0.756 224 E HN 0.365 nan 8.360 nan 0.000 0.477 225 M N 0.704 120.247 119.600 -0.096 0.000 2.419 225 M HA 0.024 4.500 4.480 -0.005 0.000 0.264 225 M C 0.116 176.376 176.300 -0.067 0.000 1.082 225 M CA 0.406 55.678 55.300 -0.047 0.000 1.119 225 M CB -0.764 31.843 32.600 0.013 0.000 1.398 225 M HN -0.050 nan 8.290 nan 0.000 0.453 226 N N 2.282 120.870 118.700 -0.186 0.000 2.452 226 N HA 0.126 4.863 4.740 -0.005 0.000 0.266 226 N C -2.472 172.906 175.510 -0.220 0.000 1.209 226 N CA -0.800 52.146 53.050 -0.173 0.000 0.929 226 N CB 0.039 38.345 38.487 -0.300 0.000 1.063 226 N HN -0.004 nan 8.380 nan 0.000 0.472 227 P HA -0.059 nan 4.420 nan 0.000 0.263 227 P C -0.688 176.519 177.300 -0.156 0.000 1.175 227 P CA 0.513 63.530 63.100 -0.138 0.000 0.761 227 P CB 0.289 31.854 31.700 -0.225 0.000 0.794 228 K N 0.684 121.059 120.400 -0.042 0.000 2.568 228 K HA 0.694 5.011 4.320 -0.005 0.000 0.273 228 K C -1.674 175.052 176.600 0.211 0.000 0.951 228 K CA -1.067 55.254 56.287 0.056 0.000 0.854 228 K CB 1.466 33.999 32.500 0.055 0.000 1.424 228 K HN 0.136 nan 8.250 nan 0.000 0.427 229 V N -0.964 119.146 119.914 0.327 0.000 2.888 229 V HA 0.571 4.687 4.120 -0.005 0.000 0.309 229 V C -1.710 174.483 176.094 0.165 0.000 1.114 229 V CA -0.956 61.479 62.300 0.225 0.000 0.940 229 V CB 1.490 33.403 31.823 0.151 0.000 1.021 229 V HN 0.873 nan 8.190 nan 0.000 0.426 230 Y N 2.832 123.024 120.300 -0.180 0.000 2.361 230 Y HA 0.593 5.140 4.550 -0.006 0.000 0.337 230 Y C 0.374 176.099 175.900 -0.291 0.000 0.965 230 Y CA -0.749 57.040 58.100 -0.518 0.000 1.091 230 Y CB 1.666 39.577 38.460 -0.915 0.000 1.182 230 Y HN 0.886 nan 8.280 nan 0.000 0.450 231 N N 4.820 123.086 118.700 -0.723 0.000 2.671 231 N HA -0.143 4.594 4.740 -0.005 0.000 0.261 231 N C -2.771 172.593 175.510 -0.244 0.000 1.053 231 N CA 0.796 53.538 53.050 -0.514 0.000 0.732 231 N CB -0.740 37.322 38.487 -0.708 0.000 0.887 231 N HN 0.504 nan 8.380 nan 0.000 0.546 232 P HA -0.028 nan 4.420 nan 0.000 0.269 232 P C 0.671 177.904 177.300 -0.112 0.000 1.209 232 P CA 0.052 63.082 63.100 -0.116 0.000 0.776 232 P CB 0.716 32.347 31.700 -0.116 0.000 0.876 233 Q N 1.288 121.033 119.800 -0.092 0.000 2.181 233 Q HA -0.151 4.185 4.340 -0.005 0.000 0.205 233 Q C 2.092 178.048 176.000 -0.073 0.000 0.980 233 Q CA 2.116 57.876 55.803 -0.071 0.000 0.862 233 Q CB -0.552 28.154 28.738 -0.053 0.000 0.905 233 Q HN 0.617 nan 8.270 nan 0.000 0.429 234 S N -0.655 114.974 115.700 -0.119 0.000 2.447 234 S HA 0.023 4.489 4.470 -0.005 0.000 0.233 234 S C 1.669 176.261 174.600 -0.014 0.000 1.006 234 S CA 0.631 58.760 58.200 -0.119 0.000 0.957 234 S CB -0.124 62.837 63.200 -0.397 0.000 0.773 234 S HN 0.606 nan 8.310 nan 0.000 0.507 235 G N 0.408 109.191 108.800 -0.029 0.000 2.175 235 G HA2 -0.222 3.734 3.960 -0.005 0.000 0.244 235 G HA3 -0.222 3.734 3.960 -0.005 0.000 0.244 235 G C -0.111 174.878 174.900 0.148 0.000 0.982 235 G CA 0.352 45.483 45.100 0.052 0.000 0.641 235 G HN 1.185 nan 8.290 nan 0.000 0.527 236 Y N -1.683 118.618 120.300 0.001 0.000 2.638 236 Y HA 0.791 5.338 4.550 -0.006 0.000 0.335 236 Y C -1.050 174.873 175.900 0.038 0.000 1.155 236 Y CA -2.323 55.795 58.100 0.029 0.000 1.046 236 Y CB 1.074 39.549 38.460 0.026 0.000 1.303 236 Y HN 0.189 nan 8.280 nan 0.000 0.460 237 I N 2.470 123.178 120.570 0.230 0.000 2.468 237 I HA 0.778 4.944 4.170 -0.005 0.000 0.285 237 I C -0.811 175.469 176.117 0.272 0.000 1.039 237 I CA -0.897 60.492 61.300 0.148 0.000 1.074 237 I CB 1.939 40.069 38.000 0.218 0.000 1.228 237 I HN 0.914 nan 8.210 nan 0.000 0.436 238 A N 5.821 128.774 122.820 0.222 0.000 2.386 238 A HA 0.839 5.155 4.320 -0.005 0.000 0.311 238 A C -1.098 176.571 177.584 0.141 0.000 1.068 238 A CA -0.569 51.607 52.037 0.232 0.000 0.743 238 A CB 1.871 21.040 19.000 0.283 0.000 1.258 238 A HN 0.692 nan 8.150 nan 0.000 0.429 239 N N 0.885 119.687 118.700 0.169 0.000 2.367 239 N HA 0.269 5.006 4.740 -0.005 0.000 0.278 239 N C -2.081 173.629 175.510 0.333 0.000 1.117 239 N CA -0.175 53.009 53.050 0.224 0.000 0.867 239 N CB 1.879 40.553 38.487 0.312 0.000 1.649 239 N HN 0.717 nan 8.380 nan 0.000 0.479 240 W N 3.795 125.185 121.300 0.151 0.000 0.903 240 W HA 0.316 4.973 4.660 -0.005 0.000 0.284 240 W C -0.513 176.135 176.519 0.216 0.000 0.850 240 W CA -0.572 56.868 57.345 0.158 0.000 1.925 240 W CB -1.244 28.281 29.460 0.108 0.000 1.309 240 W HN 0.820 nan 8.180 nan 0.000 0.480 241 N N 1.356 120.380 118.700 0.541 0.000 2.818 241 N HA -0.244 4.493 4.740 -0.005 0.000 0.250 241 N C 0.031 175.918 175.510 0.628 0.000 1.108 241 N CA 1.030 54.453 53.050 0.622 0.000 0.745 241 N CB -1.236 37.655 38.487 0.674 0.000 1.104 241 N HN 0.394 nan 8.380 nan 0.000 0.557 242 N N -0.439 118.432 118.700 0.285 0.000 2.413 242 N HA 0.214 4.950 4.740 -0.005 0.000 0.266 242 N C -0.107 174.953 175.510 -0.749 0.000 1.238 242 N CA -0.431 52.527 53.050 -0.153 0.000 0.972 242 N CB 1.060 39.480 38.487 -0.113 0.000 1.210 242 N HN 0.072 nan 8.380 nan 0.000 0.547 243 S N -0.184 114.574 115.700 -1.570 0.000 2.537 243 S HA 0.098 4.564 4.470 -0.005 0.000 0.286 243 S C -1.422 172.746 174.600 -0.720 0.000 1.299 243 S CA -1.063 56.110 58.200 -1.712 0.000 1.067 243 S CB 0.195 62.776 63.200 -1.031 0.000 0.864 243 S HN 0.449 nan 8.310 nan 0.000 0.494 244 P HA -0.017 nan 4.420 nan 0.000 0.217 244 P C 0.090 177.290 177.300 -0.167 0.000 1.151 244 P CA 0.932 63.881 63.100 -0.251 0.000 0.828 244 P CB 0.138 31.599 31.700 -0.397 0.000 0.788 245 Q N -1.911 117.769 119.800 -0.200 0.000 2.633 245 Q HA 0.226 4.563 4.340 -0.005 0.000 0.289 245 Q C -1.162 174.834 176.000 -0.007 0.000 0.940 245 Q CA -0.933 54.827 55.803 -0.072 0.000 0.785 245 Q CB 1.289 30.003 28.738 -0.039 0.000 1.467 245 Q HN -0.294 nan 8.270 nan 0.000 0.401 246 K N 1.400 121.804 120.400 0.007 0.000 2.472 246 K HA -0.068 4.249 4.320 -0.005 0.000 0.280 246 K C -0.835 175.807 176.600 0.070 0.000 1.028 246 K CA 1.226 57.532 56.287 0.032 0.000 1.045 246 K CB 0.132 32.644 32.500 0.021 0.000 0.902 246 K HN 0.668 nan 8.250 nan 0.000 0.478 247 D N 1.574 122.027 120.400 0.088 0.000 3.099 247 D HA -0.252 4.384 4.640 -0.005 0.000 0.213 247 D C -0.890 175.480 176.300 0.116 0.000 1.121 247 D CA 0.907 54.962 54.000 0.090 0.000 0.951 247 D CB -1.523 39.310 40.800 0.054 0.000 1.102 247 D HN 0.537 nan 8.370 nan 0.000 0.423 248 Y N 1.901 122.230 120.300 0.048 0.000 2.336 248 Y HA 0.382 4.928 4.550 -0.005 0.000 0.335 248 Y C -1.844 174.195 175.900 0.233 0.000 1.046 248 Y CA -1.612 56.525 58.100 0.062 0.000 1.198 248 Y CB 0.924 39.357 38.460 -0.045 0.000 1.182 248 Y HN -0.159 nan 8.280 nan 0.000 0.502 249 P HA 0.256 nan 4.420 nan 0.000 0.281 249 P C -0.994 176.351 177.300 0.074 0.000 1.252 249 P CA -0.192 62.894 63.100 -0.024 0.000 0.778 249 P CB 1.259 32.853 31.700 -0.177 0.000 0.895 250 A N 3.091 125.899 122.820 -0.019 0.000 2.259 250 A HA 0.386 4.703 4.320 -0.005 0.000 0.278 250 A C 0.734 178.218 177.584 -0.168 0.000 1.107 250 A CA -0.394 51.385 52.037 -0.429 0.000 0.828 250 A CB -0.278 18.214 19.000 -0.846 0.000 1.111 250 A HN 0.587 nan 8.150 nan 0.000 0.498 251 S N -1.002 114.586 115.700 -0.186 0.000 2.542 251 S HA -0.047 4.419 4.470 -0.005 0.000 0.287 251 S C 0.846 175.420 174.600 -0.043 0.000 1.315 251 S CA 0.679 58.830 58.200 -0.081 0.000 1.037 251 S CB 0.002 63.098 63.200 -0.173 0.000 0.822 251 S HN 0.762 nan 8.310 nan 0.000 0.513 252 D N 2.593 122.988 120.400 -0.008 0.000 2.349 252 D HA 0.039 4.676 4.640 -0.005 0.000 0.224 252 D C 0.449 176.751 176.300 0.003 0.000 1.029 252 D CA 0.096 54.102 54.000 0.011 0.000 0.879 252 D CB -0.487 40.329 40.800 0.027 0.000 0.906 252 D HN 0.457 nan 8.370 nan 0.000 0.528 253 L N 1.432 122.625 121.223 -0.049 0.000 2.601 253 L HA -0.015 4.321 4.340 -0.005 0.000 0.277 253 L C 1.289 178.075 176.870 -0.140 0.000 1.219 253 L CA -0.560 54.178 54.840 -0.170 0.000 0.915 253 L CB 0.170 42.108 42.059 -0.200 0.000 1.160 253 L HN 0.113 nan 8.230 nan 0.000 0.494 254 F N 2.098 121.995 119.950 -0.088 0.000 2.171 254 F HA -0.131 4.393 4.527 -0.005 0.000 0.300 254 F C 2.034 177.816 175.800 -0.030 0.000 1.090 254 F CA 0.984 58.959 58.000 -0.042 0.000 1.293 254 F CB -0.797 38.136 39.000 -0.112 0.000 1.013 254 F HN 0.446 nan 8.300 nan 0.000 0.486 255 A N -0.854 121.678 122.820 -0.479 0.000 2.239 255 A HA 0.103 4.420 4.320 -0.005 0.000 0.209 255 A C 0.185 177.696 177.584 -0.121 0.000 1.171 255 A CA 0.106 51.989 52.037 -0.257 0.000 0.768 255 A CB -1.233 17.464 19.000 -0.505 0.000 0.790 255 A HN 0.433 nan 8.150 nan 0.000 0.478 256 F N -0.005 119.794 119.950 -0.251 0.000 2.449 256 F HA 0.674 5.198 4.527 -0.005 0.000 0.342 256 F C -0.788 174.862 175.800 -0.250 0.000 1.127 256 F CA -1.052 56.773 58.000 -0.293 0.000 0.975 256 F CB 1.095 39.854 39.000 -0.401 0.000 1.146 256 F HN -0.068 nan 8.300 nan 0.000 0.444 257 L N 4.767 125.601 121.223 -0.649 0.000 2.409 257 L HA 0.416 4.753 4.340 -0.005 0.000 0.262 257 L C -1.587 175.010 176.870 -0.456 0.000 0.992 257 L CA -0.816 53.785 54.840 -0.398 0.000 0.817 257 L CB 2.361 44.347 42.059 -0.123 0.000 1.350 257 L HN 0.527 nan 8.230 nan 0.000 0.411 258 W N 1.980 123.188 121.300 -0.152 0.000 2.296 258 W HA 0.678 5.335 4.660 -0.006 0.000 0.316 258 W C 0.214 176.708 176.519 -0.042 0.000 1.022 258 W CA -0.980 56.307 57.345 -0.098 0.000 1.324 258 W CB 1.444 30.919 29.460 0.024 0.000 1.227 258 W HN 0.536 nan 8.180 nan 0.000 0.409 259 G N 0.244 109.133 108.800 0.148 0.000 3.086 259 G HA2 0.471 4.428 3.960 -0.005 0.000 0.282 259 G HA3 0.471 4.428 3.960 -0.005 0.000 0.282 259 G C 0.701 175.643 174.900 0.069 0.000 1.343 259 G CA -0.157 45.008 45.100 0.109 0.000 0.895 259 G HN 0.380 nan 8.290 nan 0.000 0.557 260 G N -0.469 108.397 108.800 0.111 0.000 2.448 260 G HA2 0.292 4.249 3.960 -0.005 0.000 0.219 260 G HA3 0.292 4.249 3.960 -0.005 0.000 0.219 260 G C 0.904 175.727 174.900 -0.128 0.000 1.127 260 G CA 1.462 46.626 45.100 0.107 0.000 0.766 260 G HN 1.157 nan 8.290 nan 0.000 0.552 261 A N 0.555 123.178 122.820 -0.329 0.000 2.316 261 A HA 0.536 4.852 4.320 -0.005 0.000 0.311 261 A C -0.737 176.680 177.584 -0.278 0.000 1.339 261 A CA -0.394 51.288 52.037 -0.592 0.000 0.960 261 A CB 0.316 18.861 19.000 -0.758 0.000 1.152 261 A HN 0.180 nan 8.150 nan 0.000 0.547 262 D N 2.141 122.398 120.400 -0.238 0.000 2.934 262 D HA 0.177 4.814 4.640 -0.005 0.000 0.230 262 D C 1.033 177.226 176.300 -0.177 0.000 1.204 262 D CA -0.481 53.420 54.000 -0.166 0.000 0.873 262 D CB 1.391 42.135 40.800 -0.092 0.000 1.645 262 D HN 0.616 nan 8.370 nan 0.000 0.502 263 R N 1.911 122.269 120.500 -0.236 0.000 2.237 263 R HA -0.036 4.300 4.340 -0.005 0.000 0.219 263 R C 1.593 177.862 176.300 -0.051 0.000 1.080 263 R CA 0.544 56.467 56.100 -0.295 0.000 0.995 263 R CB -0.331 29.534 30.300 -0.724 0.000 0.875 263 R HN 0.205 nan 8.270 nan 0.000 0.462 264 V N 1.797 121.744 119.914 0.056 0.000 2.594 264 V HA -0.214 3.903 4.120 -0.005 0.000 0.253 264 V C 1.545 177.699 176.094 0.099 0.000 1.069 264 V CA 2.411 64.830 62.300 0.198 0.000 1.082 264 V CB -0.414 31.502 31.823 0.155 0.000 0.680 264 V HN 0.520 nan 8.190 nan 0.000 0.469 265 T N 0.023 114.583 114.554 0.010 0.000 2.737 265 T HA -0.198 4.148 4.350 -0.005 0.000 0.269 265 T C 1.738 176.419 174.700 -0.031 0.000 1.040 265 T CA 1.657 63.744 62.100 -0.021 0.000 1.142 265 T CB -0.309 68.519 68.868 -0.066 0.000 0.861 265 T HN 0.536 nan 8.240 nan 0.000 0.456 266 E N 0.740 120.933 120.200 -0.011 0.000 2.160 266 E HA -0.058 4.289 4.350 -0.005 0.000 0.195 266 E C 2.167 178.717 176.600 -0.084 0.000 0.991 266 E CA 0.822 57.206 56.400 -0.027 0.000 0.810 266 E CB -0.360 29.371 29.700 0.052 0.000 0.742 266 E HN 0.559 nan 8.360 nan 0.000 0.466 267 I N 1.246 121.777 120.570 -0.064 0.000 2.235 267 I HA -0.209 3.958 4.170 -0.005 0.000 0.241 267 I C 1.917 177.875 176.117 -0.265 0.000 1.085 267 I CA 0.888 62.035 61.300 -0.254 0.000 1.378 267 I CB -0.235 37.642 38.000 -0.204 0.000 1.076 267 I HN -0.067 nan 8.210 nan 0.000 0.415 268 D N 1.357 121.690 120.400 -0.112 0.000 2.106 268 D HA -0.199 4.438 4.640 -0.005 0.000 0.191 268 D C 2.235 178.446 176.300 -0.150 0.000 0.997 268 D CA 1.426 55.380 54.000 -0.076 0.000 0.834 268 D CB -0.389 40.447 40.800 0.060 0.000 0.956 268 D HN 0.364 nan 8.370 nan 0.000 0.448 269 R N 0.573 120.996 120.500 -0.127 0.000 2.112 269 R HA -0.142 4.195 4.340 -0.005 0.000 0.242 269 R C 2.706 178.893 176.300 -0.187 0.000 1.137 269 R CA 1.024 57.044 56.100 -0.133 0.000 0.944 269 R CB -0.727 29.497 30.300 -0.125 0.000 0.857 269 R HN 0.241 nan 8.270 nan 0.000 0.435 270 L N 0.714 121.788 121.223 -0.248 0.000 2.093 270 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 270 L C 2.423 179.090 176.870 -0.338 0.000 1.085 270 L CA 1.099 55.763 54.840 -0.294 0.000 0.755 270 L CB -0.380 41.463 42.059 -0.359 0.000 0.904 270 L HN 0.188 nan 8.230 nan 0.000 0.435 271 L N -0.911 120.047 121.223 -0.441 0.000 2.156 271 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 271 L C 2.211 178.835 176.870 -0.410 0.000 1.095 271 L CA 0.983 55.492 54.840 -0.552 0.000 0.770 271 L CB -0.443 41.021 42.059 -0.992 0.000 0.914 271 L HN 0.218 nan 8.230 nan 0.000 0.439 272 E N -0.217 119.812 120.200 -0.286 0.000 2.285 272 E HA -0.166 4.180 4.350 -0.005 0.000 0.194 272 E C 2.152 178.688 176.600 -0.108 0.000 0.997 272 E CA 0.251 56.573 56.400 -0.131 0.000 0.845 272 E CB 0.066 29.736 29.700 -0.049 0.000 0.782 272 E HN 0.460 nan 8.360 nan 0.000 0.491 273 Q N 0.701 120.420 119.800 -0.136 0.000 2.077 273 Q HA -0.123 4.214 4.340 -0.005 0.000 0.206 273 Q C 0.305 176.245 176.000 -0.099 0.000 0.989 273 Q CA 1.217 56.951 55.803 -0.116 0.000 0.853 273 Q CB 0.131 28.787 28.738 -0.138 0.000 0.907 273 Q HN 0.007 nan 8.270 nan 0.000 0.418 274 K N -0.033 120.300 120.400 -0.112 0.000 2.206 274 K HA 0.146 4.463 4.320 -0.005 0.000 0.264 274 K C -1.873 174.683 176.600 -0.072 0.000 0.967 274 K CA -1.775 54.460 56.287 -0.087 0.000 0.844 274 K CB 1.672 34.115 32.500 -0.095 0.000 1.099 274 K HN -0.108 nan 8.250 nan 0.000 0.441 275 P HA -0.142 nan 4.420 nan 0.000 0.216 275 P C -0.336 176.949 177.300 -0.025 0.000 1.153 275 P CA 1.233 64.315 63.100 -0.030 0.000 0.848 275 P CB 0.464 32.151 31.700 -0.022 0.000 0.787 276 R N -1.128 119.354 120.500 -0.030 0.000 2.795 276 R HA 0.647 4.984 4.340 -0.005 0.000 0.275 276 R C -0.989 175.291 176.300 -0.034 0.000 0.981 276 R CA -0.901 55.186 56.100 -0.022 0.000 0.917 276 R CB 1.658 31.951 30.300 -0.010 0.000 1.202 276 R HN -0.096 nan 8.270 nan 0.000 0.469 277 L N 0.640 121.848 121.223 -0.025 0.000 2.381 277 L HA 0.505 4.842 4.340 -0.005 0.000 0.268 277 L C 0.416 177.285 176.870 -0.002 0.000 0.997 277 L CA -0.626 54.198 54.840 -0.027 0.000 0.818 277 L CB 2.071 44.106 42.059 -0.040 0.000 1.310 277 L HN 0.747 nan 8.230 nan 0.000 0.416 278 T N -1.426 113.124 114.554 -0.007 0.000 2.862 278 T HA 0.591 4.938 4.350 -0.005 0.000 0.276 278 T C 1.181 175.887 174.700 0.010 0.000 0.974 278 T CA -0.068 62.033 62.100 0.000 0.000 0.966 278 T CB 1.390 70.250 68.868 -0.013 0.000 1.072 278 T HN 0.609 nan 8.240 nan 0.000 0.538 279 A N 0.517 123.339 122.820 0.003 0.000 1.902 279 A HA -0.051 4.266 4.320 -0.005 0.000 0.217 279 A C 2.010 179.582 177.584 -0.020 0.000 1.181 279 A CA 1.541 53.575 52.037 -0.005 0.000 0.623 279 A CB -1.014 17.955 19.000 -0.051 0.000 0.818 279 A HN 0.893 nan 8.150 nan 0.000 0.443 280 D N -0.395 119.968 120.400 -0.060 0.000 2.144 280 D HA -0.138 4.499 4.640 -0.005 0.000 0.200 280 D C 2.172 178.488 176.300 0.026 0.000 0.978 280 D CA 1.398 55.369 54.000 -0.048 0.000 0.833 280 D CB -0.356 40.393 40.800 -0.085 0.000 0.961 280 D HN 0.633 nan 8.370 nan 0.000 0.470 281 Q N 0.360 120.161 119.800 0.001 0.000 2.079 281 Q HA -0.020 4.317 4.340 -0.005 0.000 0.200 281 Q C 2.233 178.241 176.000 0.013 0.000 0.974 281 Q CA 1.301 57.093 55.803 -0.018 0.000 0.840 281 Q CB -0.079 28.633 28.738 -0.043 0.000 0.898 281 Q HN 0.198 nan 8.270 nan 0.000 0.430 282 A N 0.706 123.574 122.820 0.080 0.000 1.933 282 A HA -0.185 4.131 4.320 -0.005 0.000 0.218 282 A C 1.727 179.507 177.584 0.327 0.000 1.175 282 A CA 0.887 53.050 52.037 0.210 0.000 0.628 282 A CB -0.944 18.194 19.000 0.231 0.000 0.814 282 A HN 0.674 nan 8.150 nan 0.000 0.444 283 W N 0.749 122.066 121.300 0.029 0.000 2.381 283 W HA -0.156 4.501 4.660 -0.006 0.000 0.301 283 W C 1.351 177.868 176.519 -0.003 0.000 1.205 283 W CA 1.906 59.244 57.345 -0.013 0.000 1.285 283 W CB -0.309 29.059 29.460 -0.153 0.000 1.133 283 W HN 0.495 nan 8.180 nan 0.000 0.521 284 D N 0.129 120.562 120.400 0.055 0.000 2.221 284 D HA -0.185 4.452 4.640 -0.005 0.000 0.204 284 D C 2.147 178.315 176.300 -0.221 0.000 0.982 284 D CA 1.422 55.362 54.000 -0.101 0.000 0.857 284 D CB -0.100 40.661 40.800 -0.066 0.000 0.934 284 D HN -0.078 nan 8.370 nan 0.000 0.475 285 V N 0.472 120.262 119.914 -0.207 0.000 2.568 285 V HA -0.237 3.880 4.120 -0.005 0.000 0.253 285 V C 2.286 178.194 176.094 -0.311 0.000 1.072 285 V CA 1.068 63.135 62.300 -0.388 0.000 1.084 285 V CB -0.440 30.914 31.823 -0.781 0.000 0.676 285 V HN 0.335 nan 8.190 nan 0.000 0.469 286 I N -0.218 120.256 120.570 -0.160 0.000 2.202 286 I HA -0.240 3.926 4.170 -0.005 0.000 0.242 286 I C 2.737 178.688 176.117 -0.278 0.000 1.091 286 I CA 1.805 63.006 61.300 -0.166 0.000 1.368 286 I CB -0.446 37.325 38.000 -0.382 0.000 1.058 286 I HN 0.196 nan 8.210 nan 0.000 0.410 287 R N 0.929 121.102 120.500 -0.545 0.000 2.083 287 R HA -0.233 4.103 4.340 -0.005 0.000 0.237 287 R C 2.337 178.371 176.300 -0.443 0.000 1.137 287 R CA 1.852 57.412 56.100 -0.901 0.000 0.951 287 R CB -0.154 29.501 30.300 -1.075 0.000 0.851 287 R HN 0.413 nan 8.270 nan 0.000 0.434 288 Q N -0.573 119.024 119.800 -0.339 0.000 2.020 288 Q HA -0.149 4.188 4.340 -0.005 0.000 0.202 288 Q C 2.188 178.085 176.000 -0.172 0.000 0.982 288 Q CA 2.381 58.038 55.803 -0.243 0.000 0.838 288 Q CB -0.259 28.330 28.738 -0.247 0.000 0.899 288 Q HN 0.546 nan 8.270 nan 0.000 0.423 289 T N -1.911 112.535 114.554 -0.180 0.000 2.881 289 T HA -0.069 4.278 4.350 -0.005 0.000 0.270 289 T C 2.027 176.763 174.700 0.060 0.000 1.068 289 T CA 1.319 63.381 62.100 -0.063 0.000 1.131 289 T CB -0.225 68.526 68.868 -0.195 0.000 0.871 289 T HN 0.021 nan 8.240 nan 0.000 0.479 290 S N 1.386 117.102 115.700 0.026 0.000 2.383 290 S HA 0.000 4.467 4.470 -0.005 0.000 0.229 290 S C 2.136 176.826 174.600 0.149 0.000 1.030 290 S CA 1.042 59.312 58.200 0.116 0.000 1.002 290 S CB -0.225 63.080 63.200 0.175 0.000 0.829 290 S HN 0.579 nan 8.310 nan 0.000 0.467 291 R N 0.144 120.687 120.500 0.072 0.000 2.312 291 R HA 0.206 4.543 4.340 -0.005 0.000 0.205 291 R C 0.345 176.632 176.300 -0.022 0.000 0.904 291 R CA -0.076 56.055 56.100 0.052 0.000 1.052 291 R CB 0.168 30.467 30.300 -0.002 0.000 1.014 291 R HN 0.159 nan 8.270 nan 0.000 0.503 292 Q N 2.080 121.865 119.800 -0.026 0.000 2.286 292 Q HA -0.032 4.304 4.340 -0.005 0.000 0.267 292 Q C -0.745 175.215 176.000 -0.068 0.000 1.028 292 Q CA 0.210 55.957 55.803 -0.094 0.000 0.901 292 Q CB 0.693 29.390 28.738 -0.069 0.000 1.183 292 Q HN 0.013 nan 8.270 nan 0.000 0.392 293 D N 4.160 124.471 120.400 -0.148 0.000 2.417 293 D HA -0.036 4.601 4.640 -0.005 0.000 0.250 293 D C 0.308 176.578 176.300 -0.050 0.000 1.166 293 D CA 0.130 54.107 54.000 -0.038 0.000 0.881 293 D CB 0.843 41.663 40.800 0.032 0.000 1.164 293 D HN 0.748 nan 8.370 nan 0.000 0.467 294 L N 3.519 124.724 121.223 -0.030 0.000 2.492 294 L HA 0.003 4.340 4.340 -0.005 0.000 0.223 294 L C 1.830 178.690 176.870 -0.016 0.000 1.132 294 L CA 0.136 54.932 54.840 -0.074 0.000 0.850 294 L CB -0.194 41.773 42.059 -0.153 0.000 0.966 294 L HN 0.397 nan 8.230 nan 0.000 0.454 295 N N -0.137 118.637 118.700 0.122 0.000 2.388 295 N HA -0.035 4.701 4.740 -0.005 0.000 0.176 295 N C 1.801 177.475 175.510 0.273 0.000 1.062 295 N CA 0.316 53.541 53.050 0.292 0.000 0.895 295 N CB 0.327 39.125 38.487 0.518 0.000 1.018 295 N HN 0.138 nan 8.380 nan 0.000 0.456 296 L N 2.577 123.901 121.223 0.169 0.000 1.978 296 L HA -0.205 4.132 4.340 -0.005 0.000 0.218 296 L C 2.526 179.424 176.870 0.045 0.000 1.075 296 L CA 1.825 56.729 54.840 0.107 0.000 0.767 296 L CB -0.614 41.413 42.059 -0.054 0.000 0.890 296 L HN 0.054 nan 8.230 nan 0.000 0.434 297 R N -0.796 119.680 120.500 -0.040 0.000 2.103 297 R HA -0.199 4.137 4.340 -0.005 0.000 0.242 297 R C 2.287 178.536 176.300 -0.086 0.000 1.142 297 R CA 2.225 58.280 56.100 -0.074 0.000 0.960 297 R CB -0.408 29.826 30.300 -0.110 0.000 0.858 297 R HN 0.513 nan 8.270 nan 0.000 0.439 298 L N -0.896 120.220 121.223 -0.179 0.000 2.056 298 L HA -0.091 4.246 4.340 -0.005 0.000 0.207 298 L C 1.509 178.158 176.870 -0.367 0.000 1.078 298 L CA 1.173 55.775 54.840 -0.396 0.000 0.749 298 L CB -0.191 41.349 42.059 -0.866 0.000 0.901 298 L HN 0.171 nan 8.230 nan 0.000 0.433 299 F N -1.969 118.093 119.950 0.187 0.000 2.682 299 F HA 0.126 4.650 4.527 -0.006 0.000 0.308 299 F C 1.661 177.465 175.800 0.007 0.000 1.093 299 F CA -0.304 57.797 58.000 0.167 0.000 1.244 299 F CB -0.061 39.105 39.000 0.276 0.000 1.052 299 F HN -0.135 nan 8.300 nan 0.000 0.573 300 L N 2.255 123.552 121.223 0.123 0.000 1.994 300 L HA -0.015 4.322 4.340 -0.005 0.000 0.208 300 L C -0.631 176.252 176.870 0.022 0.000 1.071 300 L CA 2.239 57.100 54.840 0.036 0.000 0.745 300 L CB -1.620 40.454 42.059 0.025 0.000 0.892 300 L HN -0.120 nan 8.230 nan 0.000 0.431 301 P HA -0.159 nan 4.420 nan 0.000 0.216 301 P C 1.617 178.939 177.300 0.035 0.000 1.154 301 P CA 2.062 65.177 63.100 0.026 0.000 0.865 301 P CB -0.260 31.456 31.700 0.026 0.000 0.789 302 T N -0.363 114.240 114.554 0.082 0.000 2.746 302 T HA -0.107 4.239 4.350 -0.005 0.000 0.267 302 T C 1.750 176.484 174.700 0.056 0.000 1.039 302 T CA 1.177 63.346 62.100 0.117 0.000 1.142 302 T CB -0.878 68.164 68.868 0.290 0.000 0.866 302 T HN 0.071 nan 8.240 nan 0.000 0.444 303 L N 0.391 121.596 121.223 -0.029 0.000 2.156 303 L HA -0.055 4.282 4.340 -0.005 0.000 0.208 303 L C 2.858 179.685 176.870 -0.073 0.000 1.095 303 L CA 1.139 55.900 54.840 -0.131 0.000 0.770 303 L CB -0.465 41.412 42.059 -0.304 0.000 0.914 303 L HN 0.274 nan 8.230 nan 0.000 0.439 304 Q N -0.246 119.526 119.800 -0.046 0.000 2.016 304 Q HA -0.166 4.170 4.340 -0.005 0.000 0.200 304 Q C 2.496 178.482 176.000 -0.025 0.000 0.978 304 Q CA 1.626 57.408 55.803 -0.035 0.000 0.833 304 Q CB -0.263 28.460 28.738 -0.024 0.000 0.895 304 Q HN 0.544 nan 8.270 nan 0.000 0.427 305 A N 1.079 123.891 122.820 -0.013 0.000 1.883 305 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 305 A C 2.274 179.851 177.584 -0.012 0.000 1.186 305 A CA 1.744 53.774 52.037 -0.011 0.000 0.624 305 A CB -0.901 18.096 19.000 -0.005 0.000 0.822 305 A HN 0.418 nan 8.150 nan 0.000 0.444 306 A N -0.674 122.143 122.820 -0.005 0.000 2.019 306 A HA -0.028 4.289 4.320 -0.005 0.000 0.219 306 A C 2.148 179.726 177.584 -0.010 0.000 1.164 306 A CA 2.221 54.258 52.037 0.000 0.000 0.644 306 A CB -0.909 18.110 19.000 0.031 0.000 0.805 306 A HN 0.843 nan 8.150 nan 0.000 0.449 307 T N -2.930 111.610 114.554 -0.024 0.000 3.092 307 T HA 0.117 4.464 4.350 -0.005 0.000 0.258 307 T C 1.627 176.305 174.700 -0.037 0.000 1.031 307 T CA 0.854 62.934 62.100 -0.034 0.000 0.925 307 T CB -0.212 68.626 68.868 -0.050 0.000 1.036 307 T HN 0.542 nan 8.240 nan 0.000 0.544 308 S N 1.531 117.213 115.700 -0.030 0.000 2.382 308 S HA 0.043 4.510 4.470 -0.005 0.000 0.228 308 S C 2.131 176.713 174.600 -0.029 0.000 1.027 308 S CA 1.053 59.235 58.200 -0.029 0.000 0.991 308 S CB -1.154 62.031 63.200 -0.025 0.000 0.823 308 S HN 0.607 nan 8.310 nan 0.000 0.469 309 G N 1.037 109.820 108.800 -0.027 0.000 3.233 309 G HA2 0.436 4.393 3.960 -0.005 0.000 0.227 309 G HA3 0.436 4.393 3.960 -0.005 0.000 0.227 309 G C 0.271 175.153 174.900 -0.030 0.000 1.175 309 G CA -0.473 44.612 45.100 -0.026 0.000 0.781 309 G HN 0.443 nan 8.290 nan 0.000 0.542 310 L N 1.308 122.510 121.223 -0.036 0.000 2.421 310 L HA 0.392 4.728 4.340 -0.005 0.000 0.263 310 L C 0.994 177.834 176.870 -0.051 0.000 1.122 310 L CA -0.841 53.972 54.840 -0.044 0.000 0.804 310 L CB 1.083 43.111 42.059 -0.053 0.000 1.150 310 L HN 0.067 nan 8.230 nan 0.000 0.457 311 T N -2.445 112.075 114.554 -0.056 0.000 2.904 311 T HA 0.041 4.388 4.350 -0.005 0.000 0.290 311 T C 0.688 175.343 174.700 -0.076 0.000 1.018 311 T CA -0.575 61.490 62.100 -0.058 0.000 1.075 311 T CB 1.615 70.452 68.868 -0.052 0.000 0.986 311 T HN 0.701 nan 8.240 nan 0.000 0.523 312 Q N 1.118 120.876 119.800 -0.071 0.000 2.181 312 Q HA -0.169 4.168 4.340 -0.005 0.000 0.205 312 Q C 2.086 178.026 176.000 -0.101 0.000 0.980 312 Q CA 1.952 57.706 55.803 -0.081 0.000 0.862 312 Q CB -0.372 28.327 28.738 -0.064 0.000 0.905 312 Q HN 0.934 nan 8.270 nan 0.000 0.429 313 S N -0.256 115.388 115.700 -0.094 0.000 2.561 313 S HA -0.055 4.412 4.470 -0.005 0.000 0.225 313 S C 0.422 174.932 174.600 -0.150 0.000 0.977 313 S CA 0.170 58.307 58.200 -0.105 0.000 0.926 313 S CB 0.074 63.230 63.200 -0.073 0.000 0.769 313 S HN 0.248 nan 8.310 nan 0.000 0.533 314 D N 3.117 123.424 120.400 -0.156 0.000 2.339 314 D HA 0.271 4.908 4.640 -0.005 0.000 0.256 314 D C -1.686 174.433 176.300 -0.301 0.000 1.214 314 D CA -2.313 51.571 54.000 -0.193 0.000 0.877 314 D CB 1.622 42.341 40.800 -0.134 0.000 1.111 314 D HN 0.044 nan 8.370 nan 0.000 0.478 315 P HA -0.099 nan 4.420 nan 0.000 0.216 315 P C 1.103 178.062 177.300 -0.568 0.000 1.150 315 P CA 1.059 63.634 63.100 -0.874 0.000 0.837 315 P CB 0.279 30.896 31.700 -1.805 0.000 0.786 316 R N -0.451 119.855 120.500 -0.323 0.000 2.120 316 R HA -0.082 4.255 4.340 -0.005 0.000 0.234 316 R C 2.501 178.731 176.300 -0.117 0.000 1.123 316 R CA 1.228 57.255 56.100 -0.122 0.000 0.975 316 R CB -0.523 29.750 30.300 -0.045 0.000 0.866 316 R HN 0.151 nan 8.270 nan 0.000 0.446 317 R N 1.111 121.522 120.500 -0.148 0.000 2.093 317 R HA -0.076 4.260 4.340 -0.005 0.000 0.224 317 R C 2.018 178.238 176.300 -0.133 0.000 1.101 317 R CA 1.235 57.263 56.100 -0.120 0.000 0.979 317 R CB 0.038 30.273 30.300 -0.109 0.000 0.877 317 R HN 0.212 nan 8.270 nan 0.000 0.441 318 Q N 0.431 120.120 119.800 -0.185 0.000 2.061 318 Q HA -0.177 4.159 4.340 -0.005 0.000 0.204 318 Q C 2.201 178.115 176.000 -0.144 0.000 0.984 318 Q CA 1.995 57.688 55.803 -0.184 0.000 0.846 318 Q CB -0.175 28.401 28.738 -0.270 0.000 0.902 318 Q HN 0.385 nan 8.270 nan 0.000 0.421 319 L N -0.056 121.097 121.223 -0.117 0.000 2.013 319 L HA -0.234 4.102 4.340 -0.005 0.000 0.212 319 L C 2.353 179.182 176.870 -0.068 0.000 1.073 319 L CA 1.081 55.893 54.840 -0.047 0.000 0.753 319 L CB -0.585 41.511 42.059 0.062 0.000 0.890 319 L HN 0.151 nan 8.230 nan 0.000 0.432 320 V N -0.671 119.193 119.914 -0.082 0.000 2.515 320 V HA -0.229 3.888 4.120 -0.005 0.000 0.250 320 V C 2.288 178.345 176.094 -0.062 0.000 1.058 320 V CA 1.510 63.760 62.300 -0.083 0.000 1.064 320 V CB -0.429 31.338 31.823 -0.093 0.000 0.675 320 V HN 0.434 nan 8.190 nan 0.000 0.461 321 E N -0.098 120.059 120.200 -0.072 0.000 2.152 321 E HA -0.147 4.199 4.350 -0.005 0.000 0.192 321 E C 2.297 178.867 176.600 -0.051 0.000 0.983 321 E CA 1.444 57.809 56.400 -0.059 0.000 0.818 321 E CB -0.080 29.576 29.700 -0.073 0.000 0.758 321 E HN 0.594 nan 8.360 nan 0.000 0.467 322 T N 1.455 115.964 114.554 -0.075 0.000 2.652 322 T HA -0.160 4.187 4.350 -0.005 0.000 0.267 322 T C 1.890 176.576 174.700 -0.023 0.000 1.039 322 T CA 0.943 62.990 62.100 -0.088 0.000 1.153 322 T CB -0.190 68.584 68.868 -0.155 0.000 0.863 322 T HN 0.130 nan 8.240 nan 0.000 0.428 323 L N 0.648 121.878 121.223 0.013 0.000 2.083 323 L HA -0.102 4.235 4.340 -0.005 0.000 0.209 323 L C 2.873 179.833 176.870 0.150 0.000 1.083 323 L CA 1.157 56.082 54.840 0.142 0.000 0.752 323 L CB -1.084 41.032 42.059 0.095 0.000 0.899 323 L HN 0.290 nan 8.230 nan 0.000 0.433 324 T N -0.833 113.756 114.554 0.059 0.000 2.867 324 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 324 T C 1.998 176.730 174.700 0.054 0.000 1.057 324 T CA 1.007 63.131 62.100 0.039 0.000 1.136 324 T CB -0.134 68.734 68.868 0.001 0.000 0.874 324 T HN 0.273 nan 8.240 nan 0.000 0.466 325 R N -0.915 119.624 120.500 0.064 0.000 2.235 325 R HA 0.030 4.367 4.340 -0.005 0.000 0.213 325 R C 0.293 176.683 176.300 0.150 0.000 1.059 325 R CA 0.207 56.348 56.100 0.068 0.000 0.997 325 R CB 0.105 30.422 30.300 0.029 0.000 0.884 325 R HN 0.313 nan 8.270 nan 0.000 0.462 326 W N 2.158 123.429 121.300 -0.049 0.000 2.376 326 W HA 0.065 4.722 4.660 -0.006 0.000 0.322 326 W C 0.301 176.789 176.519 -0.051 0.000 1.160 326 W CA -1.435 55.880 57.345 -0.051 0.000 1.218 326 W CB 0.967 30.395 29.460 -0.052 0.000 1.205 326 W HN 0.061 nan 8.180 nan 0.000 0.559 327 D N 1.477 121.707 120.400 -0.284 0.000 2.350 327 D HA 0.130 4.767 4.640 -0.005 0.000 0.213 327 D C 1.625 177.462 176.300 -0.773 0.000 1.031 327 D CA 0.658 54.408 54.000 -0.416 0.000 0.861 327 D CB -0.173 40.478 40.800 -0.248 0.000 0.926 327 D HN 0.715 nan 8.370 nan 0.000 0.520 328 G N 0.152 107.933 108.800 -1.697 0.000 2.176 328 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.253 328 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.253 328 G C -0.010 174.264 174.900 -1.043 0.000 0.979 328 G CA 0.162 44.174 45.100 -1.813 0.000 0.641 328 G HN 0.343 nan 8.290 nan 0.000 0.530 329 I N 1.888 122.058 120.570 -0.667 0.000 2.337 329 I HA 0.237 4.403 4.170 -0.005 0.000 0.291 329 I C 0.058 176.148 176.117 -0.046 0.000 1.046 329 I CA -0.929 60.215 61.300 -0.261 0.000 1.324 329 I CB 0.467 38.364 38.000 -0.171 0.000 1.409 329 I HN 0.018 nan 8.210 nan 0.000 0.494 330 N N 7.587 126.237 118.700 -0.084 0.000 2.488 330 N HA 0.464 5.201 4.740 -0.005 0.000 0.274 330 N C -0.588 174.913 175.510 -0.015 0.000 1.111 330 N CA -0.139 52.782 53.050 -0.215 0.000 0.974 330 N CB 1.783 39.752 38.487 -0.864 0.000 1.089 330 N HN 0.441 nan 8.380 nan 0.000 0.465 331 L N 2.306 123.589 121.223 0.101 0.000 2.408 331 L HA 0.472 4.808 4.340 -0.005 0.000 0.268 331 L C -0.104 177.001 176.870 0.392 0.000 0.986 331 L CA -0.776 54.199 54.840 0.226 0.000 0.820 331 L CB 2.060 44.207 42.059 0.148 0.000 1.303 331 L HN 0.211 nan 8.230 nan 0.000 0.411 332 L N 2.311 123.741 121.223 0.346 0.000 2.436 332 L HA 0.290 4.626 4.340 -0.005 0.000 0.265 332 L C 0.482 177.459 176.870 0.178 0.000 1.168 332 L CA -0.371 54.638 54.840 0.283 0.000 0.815 332 L CB 0.467 42.629 42.059 0.172 0.000 1.109 332 L HN 0.607 nan 8.230 nan 0.000 0.462 333 N N 0.650 119.432 118.700 0.136 0.000 2.347 333 N HA -0.002 4.734 4.740 -0.005 0.000 0.253 333 N C 0.423 175.972 175.510 0.065 0.000 1.274 333 N CA -0.400 52.704 53.050 0.090 0.000 0.941 333 N CB 0.632 39.160 38.487 0.069 0.000 1.200 333 N HN 0.540 nan 8.380 nan 0.000 0.514 334 D N 0.228 120.659 120.400 0.051 0.000 2.221 334 D HA -0.163 4.474 4.640 -0.005 0.000 0.204 334 D C 0.907 177.225 176.300 0.030 0.000 0.982 334 D CA 1.056 55.080 54.000 0.040 0.000 0.857 334 D CB -0.117 40.703 40.800 0.033 0.000 0.934 334 D HN 0.595 nan 8.370 nan 0.000 0.475 335 D N -0.381 120.034 120.400 0.024 0.000 2.348 335 D HA -0.023 4.613 4.640 -0.005 0.000 0.216 335 D C 1.554 177.856 176.300 0.003 0.000 0.970 335 D CA 0.975 54.982 54.000 0.011 0.000 0.889 335 D CB -0.639 40.164 40.800 0.006 0.000 0.912 335 D HN 0.167 nan 8.370 nan 0.000 0.524 336 G N 1.157 109.963 108.800 0.010 0.000 2.203 336 G HA2 -0.374 3.583 3.960 -0.005 0.000 0.263 336 G HA3 -0.374 3.583 3.960 -0.005 0.000 0.263 336 G C 0.716 175.596 174.900 -0.034 0.000 1.012 336 G CA 0.973 46.074 45.100 0.002 0.000 0.749 336 G HN 0.629 nan 8.290 nan 0.000 0.512 337 K N -1.593 118.773 120.400 -0.055 0.000 2.589 337 K HA 0.273 4.590 4.320 -0.005 0.000 0.218 337 K C 0.660 177.159 176.600 -0.168 0.000 1.468 337 K CA 0.550 56.773 56.287 -0.107 0.000 1.002 337 K CB 0.597 33.049 32.500 -0.080 0.000 1.200 337 K HN 0.685 nan 8.250 nan 0.000 0.614 338 T N -2.029 112.456 114.554 -0.115 0.000 2.907 338 T HA 0.448 4.795 4.350 -0.005 0.000 0.292 338 T C -1.026 173.668 174.700 -0.009 0.000 1.043 338 T CA -0.750 61.283 62.100 -0.111 0.000 1.003 338 T CB 1.484 70.334 68.868 -0.030 0.000 1.084 338 T HN 0.128 nan 8.240 nan 0.000 0.483 339 W N 1.397 122.703 121.300 0.009 0.000 2.303 339 W HA 0.366 5.023 4.660 -0.006 0.000 0.334 339 W C 1.670 178.185 176.519 -0.008 0.000 1.197 339 W CA -0.996 56.362 57.345 0.021 0.000 1.262 339 W CB 0.832 30.309 29.460 0.028 0.000 1.153 339 W HN 0.933 nan 8.180 nan 0.000 0.596 340 Q N 0.452 120.418 119.800 0.277 0.000 2.119 340 Q HA -0.154 4.182 4.340 -0.005 0.000 0.201 340 Q C 0.277 176.288 176.000 0.020 0.000 0.972 340 Q CA 1.185 57.062 55.803 0.123 0.000 0.847 340 Q CB 0.242 29.050 28.738 0.117 0.000 0.903 340 Q HN 0.301 nan 8.270 nan 0.000 0.433 341 Q N -0.405 119.352 119.800 -0.071 0.000 2.377 341 Q HA 0.234 4.571 4.340 -0.005 0.000 0.271 341 Q C -2.118 173.674 176.000 -0.347 0.000 1.077 341 Q CA -2.026 53.585 55.803 -0.321 0.000 0.820 341 Q CB 1.185 29.456 28.738 -0.778 0.000 1.347 341 Q HN -0.008 nan 8.270 nan 0.000 0.444 342 P HA 0.030 nan 4.420 nan 0.000 0.255 342 P C 1.041 178.142 177.300 -0.332 0.000 1.248 342 P CA 0.348 63.334 63.100 -0.190 0.000 0.807 342 P CB 0.153 31.886 31.700 0.054 0.000 1.150 343 G N 1.266 109.583 108.800 -0.806 0.000 2.574 343 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.220 343 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.220 343 G C 1.682 176.436 174.900 -0.243 0.000 1.173 343 G CA 1.236 45.829 45.100 -0.846 0.000 0.772 343 G HN 0.263 nan 8.290 nan 0.000 0.585 344 S N 0.954 116.559 115.700 -0.158 0.000 2.368 344 S HA 0.029 4.496 4.470 -0.005 0.000 0.225 344 S C 2.792 177.277 174.600 -0.191 0.000 1.030 344 S CA 1.249 59.443 58.200 -0.010 0.000 0.999 344 S CB -0.414 62.862 63.200 0.127 0.000 0.844 344 S HN 0.664 nan 8.310 nan 0.000 0.459 345 A N 1.538 124.320 122.820 -0.063 0.000 1.902 345 A HA -0.073 4.243 4.320 -0.005 0.000 0.217 345 A C 2.062 179.632 177.584 -0.024 0.000 1.181 345 A CA 1.278 53.291 52.037 -0.040 0.000 0.623 345 A CB -0.740 18.269 19.000 0.015 0.000 0.818 345 A HN 0.475 nan 8.150 nan 0.000 0.443 346 I N -0.437 120.151 120.570 0.029 0.000 2.142 346 I HA -0.281 3.886 4.170 -0.005 0.000 0.240 346 I C 2.397 178.582 176.117 0.113 0.000 1.078 346 I CA 1.365 62.730 61.300 0.108 0.000 1.343 346 I CB -0.412 37.648 38.000 0.101 0.000 1.046 346 I HN 0.272 nan 8.210 nan 0.000 0.405 347 L N 0.470 121.732 121.223 0.065 0.000 2.127 347 L HA -0.254 4.083 4.340 -0.005 0.000 0.211 347 L C 2.386 179.310 176.870 0.091 0.000 1.089 347 L CA 1.585 56.519 54.840 0.157 0.000 0.757 347 L CB -0.817 41.375 42.059 0.222 0.000 0.899 347 L HN 0.435 nan 8.230 nan 0.000 0.434 348 N N -0.013 118.545 118.700 -0.237 0.000 2.106 348 N HA -0.159 4.577 4.740 -0.005 0.000 0.188 348 N C 1.831 177.341 175.510 -0.001 0.000 1.029 348 N CA 1.451 54.342 53.050 -0.266 0.000 0.848 348 N CB 0.171 38.334 38.487 -0.541 0.000 1.007 348 N HN 0.075 nan 8.380 nan 0.000 0.423 349 V N 0.101 120.038 119.914 0.038 0.000 2.358 349 V HA -0.178 3.938 4.120 -0.005 0.000 0.246 349 V C 1.967 178.138 176.094 0.128 0.000 1.047 349 V CA 1.677 64.023 62.300 0.077 0.000 1.035 349 V CB -0.901 30.970 31.823 0.081 0.000 0.658 349 V HN 0.508 nan 8.190 nan 0.000 0.452 350 W N 0.452 121.757 121.300 0.009 0.000 2.333 350 W HA -0.234 4.422 4.660 -0.006 0.000 0.316 350 W C 2.167 178.673 176.519 -0.022 0.000 1.215 350 W CA 1.846 59.198 57.345 0.011 0.000 1.278 350 W CB -0.505 28.968 29.460 0.022 0.000 1.154 350 W HN 0.172 nan 8.180 nan 0.000 0.486 351 L N 0.681 121.909 121.223 0.009 0.000 2.046 351 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 351 L C 2.447 179.188 176.870 -0.214 0.000 1.077 351 L CA 2.675 57.367 54.840 -0.247 0.000 0.747 351 L CB -1.385 40.692 42.059 0.029 0.000 0.896 351 L HN -0.016 nan 8.230 nan 0.000 0.432 352 T N -1.837 112.669 114.554 -0.080 0.000 2.746 352 T HA -0.204 4.143 4.350 -0.005 0.000 0.267 352 T C 2.107 176.740 174.700 -0.111 0.000 1.039 352 T CA 1.600 63.666 62.100 -0.056 0.000 1.142 352 T CB -0.351 68.516 68.868 -0.002 0.000 0.866 352 T HN 0.433 nan 8.240 nan 0.000 0.444 353 S N 0.566 116.176 115.700 -0.150 0.000 2.355 353 S HA -0.092 4.374 4.470 -0.005 0.000 0.222 353 S C 2.180 176.637 174.600 -0.238 0.000 1.031 353 S CA 0.943 59.051 58.200 -0.154 0.000 0.993 353 S CB -0.352 62.784 63.200 -0.107 0.000 0.859 353 S HN 0.212 nan 8.310 nan 0.000 0.453 354 M N 1.059 120.389 119.600 -0.450 0.000 2.080 354 M HA -0.064 4.412 4.480 -0.005 0.000 0.260 354 M C 2.224 178.344 176.300 -0.300 0.000 1.068 354 M CA 1.392 56.396 55.300 -0.494 0.000 1.109 354 M CB -1.581 30.487 32.600 -0.886 0.000 1.342 354 M HN 0.376 nan 8.290 nan 0.000 0.405 355 L N -0.351 120.726 121.223 -0.244 0.000 2.046 355 L HA -0.224 4.112 4.340 -0.005 0.000 0.208 355 L C 2.591 179.403 176.870 -0.096 0.000 1.077 355 L CA 1.307 56.067 54.840 -0.134 0.000 0.747 355 L CB -0.737 41.284 42.059 -0.063 0.000 0.896 355 L HN 0.322 nan 8.230 nan 0.000 0.432 356 K N 0.518 120.864 120.400 -0.089 0.000 2.097 356 K HA -0.176 4.141 4.320 -0.005 0.000 0.206 356 K C 2.206 178.765 176.600 -0.069 0.000 1.049 356 K CA 1.349 57.600 56.287 -0.061 0.000 0.933 356 K CB 0.064 32.534 32.500 -0.050 0.000 0.717 356 K HN 0.211 nan 8.250 nan 0.000 0.442 357 R N -0.327 120.121 120.500 -0.088 0.000 2.200 357 R HA -0.020 4.317 4.340 -0.005 0.000 0.208 357 R C 1.976 178.214 176.300 -0.103 0.000 1.033 357 R CA 1.481 57.537 56.100 -0.074 0.000 1.000 357 R CB 0.133 30.398 30.300 -0.058 0.000 0.906 357 R HN 0.452 nan 8.270 nan 0.000 0.462 358 T N -2.790 111.669 114.554 -0.159 0.000 3.556 358 T HA 0.070 4.417 4.350 -0.005 0.000 0.204 358 T C 1.869 176.452 174.700 -0.195 0.000 0.896 358 T CA 0.211 62.167 62.100 -0.240 0.000 1.380 358 T CB -0.661 67.964 68.868 -0.405 0.000 1.584 358 T HN -0.145 nan 8.240 nan 0.000 0.411 359 V N 2.282 122.089 119.914 -0.179 0.000 2.287 359 V HA -0.145 3.971 4.120 -0.005 0.000 0.248 359 V C 2.982 179.010 176.094 -0.109 0.000 1.053 359 V CA 1.849 64.056 62.300 -0.155 0.000 1.027 359 V CB -1.230 30.527 31.823 -0.110 0.000 0.646 359 V HN 0.451 nan 8.190 nan 0.000 0.447 360 V N 0.457 120.345 119.914 -0.044 0.000 2.332 360 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 360 V C 2.768 178.838 176.094 -0.040 0.000 1.055 360 V CA 2.098 64.395 62.300 -0.006 0.000 1.038 360 V CB -1.223 30.605 31.823 0.007 0.000 0.651 360 V HN 0.571 nan 8.190 nan 0.000 0.450 361 A N -0.047 122.736 122.820 -0.061 0.000 1.933 361 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 361 A C 2.348 179.892 177.584 -0.067 0.000 1.175 361 A CA 1.944 53.946 52.037 -0.059 0.000 0.628 361 A CB -0.676 18.287 19.000 -0.062 0.000 0.814 361 A HN 0.590 nan 8.150 nan 0.000 0.444 362 A N -0.853 121.912 122.820 -0.091 0.000 2.119 362 A HA 0.348 4.664 4.320 -0.005 0.000 0.217 362 A C 0.799 178.326 177.584 -0.096 0.000 1.153 362 A CA 0.837 52.815 52.037 -0.098 0.000 0.692 362 A CB -0.362 18.562 19.000 -0.128 0.000 0.799 362 A HN 0.320 nan 8.150 nan 0.000 0.458 363 V N 1.616 121.477 119.914 -0.088 0.000 2.427 363 V HA 0.323 4.439 4.120 -0.005 0.000 0.286 363 V C -2.439 173.641 176.094 -0.023 0.000 1.034 363 V CA -2.040 60.222 62.300 -0.063 0.000 0.893 363 V CB 1.258 33.046 31.823 -0.059 0.000 0.982 363 V HN 0.172 nan 8.190 nan 0.000 0.452 364 P HA 0.204 nan 4.420 nan 0.000 0.269 364 P C -0.293 176.999 177.300 -0.013 0.000 1.209 364 P CA -0.276 62.837 63.100 0.022 0.000 0.776 364 P CB 0.445 32.185 31.700 0.068 0.000 0.876 365 M N 4.083 123.624 119.600 -0.098 0.000 2.238 365 M HA 0.147 4.624 4.480 -0.005 0.000 0.347 365 M C -1.307 174.754 176.300 -0.398 0.000 1.173 365 M CA -1.050 54.120 55.300 -0.217 0.000 1.147 365 M CB 0.684 33.187 32.600 -0.161 0.000 1.547 365 M HN 0.306 nan 8.290 nan 0.000 0.455 366 P HA 0.140 nan 4.420 nan 0.000 0.263 366 P C 0.143 176.955 177.300 -0.813 0.000 1.448 366 P CA 0.290 63.027 63.100 -0.605 0.000 0.983 366 P CB -0.065 31.339 31.700 -0.494 0.000 1.481 367 F N 1.889 121.502 119.950 -0.562 0.000 2.502 367 F HA -0.097 4.427 4.527 -0.006 0.000 0.298 367 F C 2.126 177.578 175.800 -0.581 0.000 1.111 367 F CA 1.005 58.387 58.000 -1.030 0.000 1.445 367 F CB -0.908 37.526 39.000 -0.943 0.000 1.081 367 F HN 0.045 nan 8.300 nan 0.000 0.558 368 D N 0.380 120.679 120.400 -0.168 0.000 2.218 368 D HA -0.186 4.450 4.640 -0.005 0.000 0.204 368 D C 1.688 178.005 176.300 0.028 0.000 0.976 368 D CA 0.910 54.916 54.000 0.010 0.000 0.853 368 D CB -0.297 40.485 40.800 -0.029 0.000 0.939 368 D HN 0.101 nan 8.370 nan 0.000 0.481 369 K N 0.010 120.367 120.400 -0.071 0.000 2.283 369 K HA -0.042 4.274 4.320 -0.005 0.000 0.202 369 K C 1.632 178.315 176.600 0.139 0.000 1.048 369 K CA 0.401 56.704 56.287 0.026 0.000 0.948 369 K CB -0.520 31.995 32.500 0.024 0.000 0.742 369 K HN 0.316 nan 8.250 nan 0.000 0.458 370 W N -0.699 120.513 121.300 -0.148 0.000 2.465 370 W HA -0.054 4.603 4.660 -0.005 0.000 0.268 370 W C 0.821 177.031 176.519 -0.514 0.000 1.242 370 W CA 0.551 57.683 57.345 -0.355 0.000 1.248 370 W CB -0.778 28.247 29.460 -0.724 0.000 1.118 370 W HN 0.113 nan 8.180 nan 0.000 0.587 371 Y N 0.069 120.515 120.300 0.244 0.000 2.467 371 Y HA 0.050 4.596 4.550 -0.005 0.000 0.250 371 Y C 2.264 178.217 175.900 0.088 0.000 1.155 371 Y CA 0.565 58.759 58.100 0.156 0.000 1.249 371 Y CB -0.639 37.883 38.460 0.103 0.000 1.146 371 Y HN -0.124 nan 8.280 nan 0.000 0.524 372 S N -0.495 115.301 115.700 0.160 0.000 2.527 372 S HA 0.282 4.749 4.470 -0.005 0.000 0.222 372 S C 1.159 175.808 174.600 0.082 0.000 0.985 372 S CA -0.011 58.249 58.200 0.099 0.000 0.921 372 S CB -0.227 63.016 63.200 0.071 0.000 0.772 372 S HN 0.195 nan 8.310 nan 0.000 0.529 373 A N 2.149 125.024 122.820 0.091 0.000 2.440 373 A HA 0.560 4.876 4.320 -0.005 0.000 0.251 373 A C 1.343 178.983 177.584 0.094 0.000 1.089 373 A CA 0.021 52.109 52.037 0.085 0.000 0.779 373 A CB 0.375 19.420 19.000 0.075 0.000 1.022 373 A HN 0.520 nan 8.150 nan 0.000 0.492 374 S N 1.889 117.661 115.700 0.119 0.000 2.478 374 S HA 0.356 4.823 4.470 -0.005 0.000 0.222 374 S C 1.270 175.967 174.600 0.162 0.000 1.008 374 S CA 0.844 59.149 58.200 0.174 0.000 0.928 374 S CB -0.121 63.231 63.200 0.254 0.000 0.781 374 S HN 2.574 nan 8.310 nan 0.000 0.518 375 G N 0.044 108.898 108.800 0.091 0.000 2.140 375 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.211 375 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.211 375 G C 0.046 174.846 174.900 -0.166 0.000 1.013 375 G CA 0.286 45.356 45.100 -0.050 0.000 0.705 375 G HN 0.553 nan 8.290 nan 0.000 0.508 376 Y N -0.018 120.316 120.300 0.056 0.000 2.453 376 Y HA 0.353 4.900 4.550 -0.005 0.000 0.247 376 Y C 1.171 177.094 175.900 0.039 0.000 1.124 376 Y CA -0.152 57.986 58.100 0.063 0.000 1.243 376 Y CB 0.592 39.113 38.460 0.102 0.000 1.213 376 Y HN 0.281 nan 8.280 nan 0.000 0.523 377 E N 1.373 121.667 120.200 0.156 0.000 2.529 377 E HA 0.190 4.536 4.350 -0.005 0.000 0.259 377 E C 0.626 177.260 176.600 0.056 0.000 0.966 377 E CA 0.620 57.078 56.400 0.097 0.000 0.937 377 E CB 0.371 30.117 29.700 0.076 0.000 0.923 377 E HN 0.325 nan 8.360 nan 0.000 0.468 378 T N -0.784 113.796 114.554 0.044 0.000 2.645 378 T HA 0.744 5.090 4.350 -0.005 0.000 0.300 378 T C -0.075 174.638 174.700 0.022 0.000 1.210 378 T CA -0.295 61.815 62.100 0.016 0.000 1.034 378 T CB 1.445 70.298 68.868 -0.026 0.000 1.537 378 T HN 0.473 nan 8.240 nan 0.000 0.492 379 T N -2.021 112.543 114.554 0.016 0.000 2.591 379 T HA 0.452 4.799 4.350 -0.005 0.000 0.274 379 T C 0.946 175.649 174.700 0.006 0.000 0.945 379 T CA -0.640 61.472 62.100 0.019 0.000 1.087 379 T CB 0.889 69.778 68.868 0.035 0.000 1.416 379 T HN 0.621 nan 8.240 nan 0.000 0.514 380 Q N 0.219 120.025 119.800 0.010 0.000 2.084 380 Q HA -0.076 4.261 4.340 -0.005 0.000 0.202 380 Q C 1.301 177.312 176.000 0.018 0.000 0.978 380 Q CA 1.608 57.410 55.803 -0.002 0.000 0.844 380 Q CB -0.188 28.546 28.738 -0.006 0.000 0.898 380 Q HN 0.583 nan 8.270 nan 0.000 0.426 381 D N -0.275 120.161 120.400 0.060 0.000 2.363 381 D HA 0.073 4.709 4.640 -0.005 0.000 0.220 381 D C 0.894 177.239 176.300 0.074 0.000 0.994 381 D CA 1.012 55.078 54.000 0.111 0.000 0.890 381 D CB 0.188 41.070 40.800 0.137 0.000 0.906 381 D HN 0.323 nan 8.370 nan 0.000 0.530 382 G N 1.161 109.982 108.800 0.034 0.000 2.725 382 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.220 382 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.220 382 G C -2.650 172.253 174.900 0.006 0.000 1.357 382 G CA -1.012 44.083 45.100 -0.008 0.000 0.866 382 G HN 0.005 nan 8.290 nan 0.000 0.548 383 P HA 0.222 nan 4.420 nan 0.000 0.269 383 P C 1.234 178.679 177.300 0.242 0.000 1.209 383 P CA 0.813 63.927 63.100 0.024 0.000 0.776 383 P CB 0.588 32.191 31.700 -0.161 0.000 0.876 384 T N -0.675 114.014 114.554 0.224 0.000 3.055 384 T HA 0.249 4.596 4.350 -0.005 0.000 0.265 384 T C 0.927 175.801 174.700 0.290 0.000 1.111 384 T CA 0.816 63.060 62.100 0.240 0.000 1.118 384 T CB -0.394 68.577 68.868 0.171 0.000 0.909 384 T HN 0.534 nan 8.240 nan 0.000 0.501 385 G N 0.968 109.981 108.800 0.355 0.000 2.846 385 G HA2 0.497 4.453 3.960 -0.005 0.000 0.299 385 G HA3 0.497 4.453 3.960 -0.005 0.000 0.299 385 G C -0.717 174.474 174.900 0.486 0.000 1.242 385 G CA -0.265 44.999 45.100 0.272 0.000 0.800 385 G HN 0.498 nan 8.290 nan 0.000 0.538 386 S N -0.733 115.160 115.700 0.323 0.000 2.579 386 S HA 0.475 4.941 4.470 -0.005 0.000 0.275 386 S C -0.122 174.631 174.600 0.255 0.000 1.345 386 S CA -0.230 58.204 58.200 0.391 0.000 1.031 386 S CB 0.911 64.294 63.200 0.305 0.000 0.892 386 S HN 0.475 nan 8.310 nan 0.000 0.529 387 L N 3.067 124.441 121.223 0.252 0.000 2.326 387 L HA 0.594 4.931 4.340 -0.005 0.000 0.278 387 L C 0.341 177.154 176.870 -0.096 0.000 1.092 387 L CA 0.367 55.237 54.840 0.050 0.000 0.810 387 L CB 0.864 42.964 42.059 0.068 0.000 1.153 387 L HN 0.892 nan 8.230 nan 0.000 0.439 388 N N 1.848 120.450 118.700 -0.163 0.000 2.774 388 N HA 0.483 5.220 4.740 -0.005 0.000 0.264 388 N C -1.125 174.263 175.510 -0.203 0.000 1.415 388 N CA -0.606 52.301 53.050 -0.238 0.000 0.815 388 N CB 1.507 39.870 38.487 -0.207 0.000 1.514 388 N HN 0.347 nan 8.380 nan 0.000 0.523 389 I N 1.358 121.812 120.570 -0.194 0.000 2.416 389 I HA 0.129 4.295 4.170 -0.005 0.000 0.288 389 I C 1.009 177.081 176.117 -0.075 0.000 1.051 389 I CA -0.280 60.953 61.300 -0.111 0.000 1.375 389 I CB 0.730 38.661 38.000 -0.116 0.000 1.407 389 I HN 0.490 nan 8.210 nan 0.000 0.516 390 S N 5.268 120.958 115.700 -0.017 0.000 2.589 390 S HA 0.112 4.578 4.470 -0.005 0.000 0.265 390 S C 1.388 176.012 174.600 0.040 0.000 1.342 390 S CA -0.770 57.435 58.200 0.009 0.000 1.005 390 S CB 1.280 64.509 63.200 0.049 0.000 0.909 390 S HN 0.460 nan 8.310 nan 0.000 0.555 391 V N 1.245 121.190 119.914 0.052 0.000 2.287 391 V HA -0.024 4.093 4.120 -0.005 0.000 0.248 391 V C 2.735 178.957 176.094 0.213 0.000 1.053 391 V CA 1.982 64.347 62.300 0.109 0.000 1.027 391 V CB -2.286 29.654 31.823 0.194 0.000 0.646 391 V HN 0.999 nan 8.190 nan 0.000 0.447 392 G N 0.084 109.035 108.800 0.251 0.000 2.440 392 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.218 392 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.218 392 G C 1.736 176.741 174.900 0.175 0.000 1.154 392 G CA 1.432 46.684 45.100 0.252 0.000 0.767 392 G HN 0.772 nan 8.290 nan 0.000 0.552 393 A N 0.744 123.670 122.820 0.176 0.000 1.902 393 A HA 0.009 4.326 4.320 -0.005 0.000 0.217 393 A C 2.322 180.104 177.584 0.329 0.000 1.181 393 A CA 1.933 54.133 52.037 0.271 0.000 0.623 393 A CB -0.313 18.863 19.000 0.293 0.000 0.818 393 A HN 0.400 nan 8.150 nan 0.000 0.443 394 K N -0.444 120.072 120.400 0.193 0.000 2.057 394 K HA -0.021 4.296 4.320 -0.005 0.000 0.206 394 K C 1.785 178.506 176.600 0.202 0.000 1.050 394 K CA 1.453 57.833 56.287 0.154 0.000 0.935 394 K CB -0.353 32.179 32.500 0.053 0.000 0.715 394 K HN 0.530 nan 8.250 nan 0.000 0.439 395 I N 1.001 121.672 120.570 0.168 0.000 2.202 395 I HA -0.260 3.906 4.170 -0.005 0.000 0.242 395 I C 2.359 178.553 176.117 0.129 0.000 1.091 395 I CA 0.716 62.088 61.300 0.119 0.000 1.368 395 I CB -0.210 37.823 38.000 0.055 0.000 1.058 395 I HN 0.088 nan 8.210 nan 0.000 0.410 396 L N 0.052 121.374 121.223 0.165 0.000 2.131 396 L HA -0.262 4.075 4.340 -0.005 0.000 0.210 396 L C 2.490 179.571 176.870 0.351 0.000 1.092 396 L CA 1.773 56.721 54.840 0.180 0.000 0.759 396 L CB -0.792 41.341 42.059 0.123 0.000 0.903 396 L HN 0.228 nan 8.230 nan 0.000 0.435 397 Y N 0.316 120.793 120.300 0.295 0.000 2.224 397 Y HA -0.215 4.332 4.550 -0.005 0.000 0.289 397 Y C 2.377 178.352 175.900 0.125 0.000 1.146 397 Y CA 1.944 60.164 58.100 0.200 0.000 1.182 397 Y CB -0.020 38.456 38.460 0.026 0.000 0.983 397 Y HN 0.294 nan 8.280 nan 0.000 0.524 398 E N 0.275 120.560 120.200 0.143 0.000 2.047 398 E HA -0.189 4.158 4.350 -0.005 0.000 0.191 398 E C 2.462 179.070 176.600 0.013 0.000 0.987 398 E CA 1.108 57.531 56.400 0.038 0.000 0.799 398 E CB -0.804 28.948 29.700 0.087 0.000 0.752 398 E HN 0.558 nan 8.360 nan 0.000 0.449 399 A N 1.547 124.406 122.820 0.066 0.000 1.883 399 A HA -0.165 4.151 4.320 -0.005 0.000 0.217 399 A C 2.488 180.205 177.584 0.221 0.000 1.186 399 A CA 2.115 54.217 52.037 0.107 0.000 0.624 399 A CB -0.864 18.144 19.000 0.012 0.000 0.822 399 A HN 0.224 nan 8.150 nan 0.000 0.444 400 V N -3.009 117.034 119.914 0.216 0.000 3.305 400 V HA -0.073 4.044 4.120 -0.005 0.000 0.269 400 V C 1.609 177.698 176.094 -0.008 0.000 1.157 400 V CA 1.702 64.119 62.300 0.195 0.000 1.157 400 V CB -0.561 31.442 31.823 0.300 0.000 0.772 400 V HN 0.468 nan 8.190 nan 0.000 0.498 401 Q N 0.870 120.608 119.800 -0.104 0.000 2.398 401 Q HA 0.250 4.587 4.340 -0.005 0.000 0.204 401 Q C 1.831 177.799 176.000 -0.053 0.000 0.932 401 Q CA 0.932 56.642 55.803 -0.156 0.000 0.916 401 Q CB 0.202 28.803 28.738 -0.227 0.000 1.024 401 Q HN 0.855 nan 8.270 nan 0.000 0.504 402 G N 1.965 110.766 108.800 0.002 0.000 2.634 402 G HA2 -0.412 3.544 3.960 -0.005 0.000 0.318 402 G HA3 -0.412 3.544 3.960 -0.005 0.000 0.318 402 G C 0.643 175.549 174.900 0.009 0.000 1.207 402 G CA 0.654 45.769 45.100 0.025 0.000 0.987 402 G HN 0.403 nan 8.290 nan 0.000 0.547 403 D N 0.299 120.701 120.400 0.003 0.000 2.347 403 D HA 0.098 4.735 4.640 -0.005 0.000 0.213 403 D C 2.151 178.449 176.300 -0.003 0.000 0.985 403 D CA 1.163 55.164 54.000 0.003 0.000 0.879 403 D CB -0.007 40.795 40.800 0.004 0.000 0.919 403 D HN 0.344 nan 8.370 nan 0.000 0.526 404 K N -0.189 120.202 120.400 -0.015 0.000 2.366 404 K HA 0.057 4.374 4.320 -0.005 0.000 0.198 404 K C 0.387 176.980 176.600 -0.013 0.000 1.044 404 K CA 0.008 56.284 56.287 -0.017 0.000 0.973 404 K CB 0.012 32.494 32.500 -0.030 0.000 0.767 404 K HN -0.074 nan 8.250 nan 0.000 0.475 405 S N 1.068 116.759 115.700 -0.015 0.000 2.523 405 S HA 0.185 4.651 4.470 -0.005 0.000 0.275 405 S C -1.617 172.993 174.600 0.017 0.000 1.281 405 S CA -1.429 56.772 58.200 0.000 0.000 1.050 405 S CB 0.831 64.028 63.200 -0.005 0.000 0.937 405 S HN 0.151 nan 8.310 nan 0.000 0.492 406 P HA 0.109 nan 4.420 nan 0.000 0.241 406 P C -0.099 177.220 177.300 0.032 0.000 1.191 406 P CA 0.223 63.341 63.100 0.031 0.000 0.771 406 P CB -0.010 31.714 31.700 0.039 0.000 0.929 407 I N 2.693 123.284 120.570 0.035 0.000 2.301 407 I HA 0.247 4.414 4.170 -0.005 0.000 0.292 407 I C -2.326 173.804 176.117 0.023 0.000 1.046 407 I CA -3.412 57.907 61.300 0.033 0.000 1.282 407 I CB 0.141 38.165 38.000 0.040 0.000 1.409 407 I HN -0.189 nan 8.210 nan 0.000 0.484 408 P HA 0.039 nan 4.420 nan 0.000 0.263 408 P C -0.428 176.877 177.300 0.008 0.000 1.195 408 P CA -0.124 62.984 63.100 0.013 0.000 0.762 408 P CB 0.314 32.021 31.700 0.011 0.000 0.799 409 Q N 2.873 122.678 119.800 0.009 0.000 2.678 409 Q HA 0.207 4.544 4.340 -0.005 0.000 0.222 409 Q C 1.322 177.319 176.000 -0.004 0.000 1.281 409 Q CA -0.222 55.583 55.803 0.002 0.000 0.994 409 Q CB 0.506 29.253 28.738 0.015 0.000 1.452 409 Q HN 0.486 nan 8.270 nan 0.000 0.570 410 A N 2.242 125.054 122.820 -0.012 0.000 1.948 410 A HA -0.087 4.230 4.320 -0.005 0.000 0.220 410 A C 1.104 178.676 177.584 -0.020 0.000 1.177 410 A CA 1.518 53.545 52.037 -0.015 0.000 0.636 410 A CB 0.041 19.028 19.000 -0.021 0.000 0.815 410 A HN 0.456 nan 8.150 nan 0.000 0.449 411 V N -1.876 118.020 119.914 -0.031 0.000 2.604 411 V HA 0.579 4.696 4.120 -0.005 0.000 0.305 411 V C -1.046 175.028 176.094 -0.033 0.000 1.043 411 V CA -0.994 61.285 62.300 -0.035 0.000 0.888 411 V CB 1.670 33.460 31.823 -0.054 0.000 0.995 411 V HN 0.263 nan 8.190 nan 0.000 0.429 412 D N 3.306 123.698 120.400 -0.014 0.000 2.325 412 D HA 0.309 4.946 4.640 -0.005 0.000 0.251 412 D C 0.839 177.115 176.300 -0.041 0.000 1.196 412 D CA -0.118 53.889 54.000 0.011 0.000 0.866 412 D CB 1.318 42.153 40.800 0.059 0.000 1.101 412 D HN 0.584 nan 8.370 nan 0.000 0.476 413 L N 2.954 124.095 121.223 -0.136 0.000 2.291 413 L HA -0.054 4.283 4.340 -0.005 0.000 0.214 413 L C 1.167 177.801 176.870 -0.393 0.000 1.120 413 L CA 0.491 55.149 54.840 -0.304 0.000 0.799 413 L CB -0.256 41.539 42.059 -0.440 0.000 0.925 413 L HN 0.492 nan 8.230 nan 0.000 0.446 414 F N 0.076 120.019 119.950 -0.011 0.000 2.797 414 F HA 0.249 4.773 4.527 -0.005 0.000 0.302 414 F C 1.651 177.446 175.800 -0.007 0.000 1.130 414 F CA 0.131 58.127 58.000 -0.007 0.000 1.387 414 F CB -0.615 38.388 39.000 0.004 0.000 1.107 414 F HN 0.032 nan 8.300 nan 0.000 0.577 415 A N 0.553 123.433 122.820 0.100 0.000 2.550 415 A HA 0.007 4.323 4.320 -0.005 0.000 0.298 415 A C 1.833 179.458 177.584 0.068 0.000 1.485 415 A CA 1.058 53.129 52.037 0.057 0.000 0.780 415 A CB -1.865 17.149 19.000 0.023 0.000 1.045 415 A HN 1.409 nan 8.150 nan 0.000 0.423 416 G N -1.856 106.995 108.800 0.085 0.000 2.199 416 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.254 416 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.254 416 G C 0.155 175.091 174.900 0.060 0.000 0.982 416 G CA 0.932 46.070 45.100 0.063 0.000 0.632 416 G HN 1.202 nan 8.290 nan 0.000 0.529 417 K N 1.719 122.169 120.400 0.084 0.000 2.144 417 K HA 0.500 4.817 4.320 -0.005 0.000 0.270 417 K C -2.304 174.300 176.600 0.007 0.000 1.005 417 K CA -1.674 54.645 56.287 0.053 0.000 0.932 417 K CB 1.328 33.870 32.500 0.070 0.000 1.021 417 K HN 0.104 nan 8.250 nan 0.000 0.462 418 P HA -0.019 nan 4.420 nan 0.000 0.271 418 P C 0.124 177.282 177.300 -0.237 0.000 1.216 418 P CA 0.062 63.091 63.100 -0.118 0.000 0.776 418 P CB 0.841 32.497 31.700 -0.073 0.000 0.881 419 Q N 1.206 120.731 119.800 -0.457 0.000 2.062 419 Q HA -0.292 4.045 4.340 -0.005 0.000 0.209 419 Q C 2.174 177.990 176.000 -0.307 0.000 0.996 419 Q CA 2.254 57.604 55.803 -0.755 0.000 0.859 419 Q CB -0.188 28.162 28.738 -0.646 0.000 0.920 419 Q HN 0.610 nan 8.270 nan 0.000 0.415 420 Q N 0.648 120.349 119.800 -0.164 0.000 2.112 420 Q HA -0.271 4.066 4.340 -0.005 0.000 0.206 420 Q C 1.837 177.833 176.000 -0.007 0.000 0.987 420 Q CA 1.973 57.747 55.803 -0.049 0.000 0.858 420 Q CB -0.145 28.568 28.738 -0.042 0.000 0.905 420 Q HN 0.424 nan 8.270 nan 0.000 0.420 421 E N -0.594 119.592 120.200 -0.022 0.000 2.152 421 E HA -0.134 4.212 4.350 -0.005 0.000 0.192 421 E C 1.867 178.501 176.600 0.057 0.000 0.983 421 E CA 1.143 57.554 56.400 0.018 0.000 0.818 421 E CB 0.188 29.893 29.700 0.008 0.000 0.758 421 E HN 0.349 nan 8.360 nan 0.000 0.467 422 V N 0.503 120.458 119.914 0.069 0.000 2.379 422 V HA -0.195 3.922 4.120 -0.005 0.000 0.245 422 V C 2.427 178.624 176.094 0.171 0.000 1.044 422 V CA 1.177 63.564 62.300 0.146 0.000 1.036 422 V CB -0.203 31.801 31.823 0.303 0.000 0.664 422 V HN 0.179 nan 8.190 nan 0.000 0.453 423 V N 0.159 120.197 119.914 0.207 0.000 2.255 423 V HA -0.286 3.831 4.120 -0.005 0.000 0.247 423 V C 2.353 178.648 176.094 0.336 0.000 1.051 423 V CA 2.224 64.747 62.300 0.372 0.000 1.018 423 V CB -0.593 31.441 31.823 0.352 0.000 0.641 423 V HN 0.441 nan 8.190 nan 0.000 0.445 424 L N -0.026 121.308 121.223 0.186 0.000 2.083 424 L HA -0.135 4.201 4.340 -0.005 0.000 0.209 424 L C 2.715 179.674 176.870 0.148 0.000 1.083 424 L CA 1.469 56.394 54.840 0.142 0.000 0.752 424 L CB -0.831 41.274 42.059 0.076 0.000 0.899 424 L HN 0.352 nan 8.230 nan 0.000 0.433 425 A N 0.154 123.052 122.820 0.129 0.000 1.902 425 A HA -0.181 4.136 4.320 -0.005 0.000 0.217 425 A C 2.539 180.200 177.584 0.129 0.000 1.181 425 A CA 1.818 53.920 52.037 0.108 0.000 0.623 425 A CB -0.715 18.333 19.000 0.080 0.000 0.818 425 A HN 0.395 nan 8.150 nan 0.000 0.443 426 A N -0.487 122.422 122.820 0.148 0.000 1.930 426 A HA 0.018 4.335 4.320 -0.005 0.000 0.217 426 A C 2.135 179.912 177.584 0.322 0.000 1.175 426 A CA 1.351 53.461 52.037 0.121 0.000 0.627 426 A CB -0.544 18.373 19.000 -0.138 0.000 0.815 426 A HN 0.463 nan 8.150 nan 0.000 0.443 427 L N -0.864 120.615 121.223 0.427 0.000 2.191 427 L HA -0.179 4.158 4.340 -0.005 0.000 0.212 427 L C 2.608 179.649 176.870 0.286 0.000 1.103 427 L CA 1.626 56.688 54.840 0.370 0.000 0.769 427 L CB -0.308 41.892 42.059 0.234 0.000 0.908 427 L HN 0.586 nan 8.230 nan 0.000 0.438 428 E N 0.011 120.348 120.200 0.228 0.000 2.072 428 E HA -0.210 4.137 4.350 -0.005 0.000 0.190 428 E C 1.555 178.294 176.600 0.231 0.000 0.982 428 E CA 1.056 57.585 56.400 0.216 0.000 0.803 428 E CB 0.220 30.010 29.700 0.149 0.000 0.755 428 E HN 0.404 nan 8.360 nan 0.000 0.453 429 D N -0.042 120.467 120.400 0.182 0.000 2.104 429 D HA -0.138 4.498 4.640 -0.005 0.000 0.194 429 D C 1.905 178.299 176.300 0.157 0.000 0.994 429 D CA 1.660 55.741 54.000 0.135 0.000 0.830 429 D CB -0.549 40.305 40.800 0.090 0.000 0.959 429 D HN 0.169 nan 8.370 nan 0.000 0.452 430 T N 0.383 115.071 114.554 0.225 0.000 2.622 430 T HA -0.189 4.157 4.350 -0.005 0.000 0.266 430 T C 1.683 176.538 174.700 0.258 0.000 1.047 430 T CA 1.082 63.328 62.100 0.244 0.000 1.159 430 T CB -0.519 68.545 68.868 0.326 0.000 0.863 430 T HN 0.367 nan 8.240 nan 0.000 0.422 431 W N 2.452 123.854 121.300 0.169 0.000 2.335 431 W HA -0.161 4.495 4.660 -0.006 0.000 0.311 431 W C 2.286 178.893 176.519 0.147 0.000 1.213 431 W CA 1.742 59.202 57.345 0.192 0.000 1.274 431 W CB -0.259 29.290 29.460 0.148 0.000 1.148 431 W HN 0.304 nan 8.180 nan 0.000 0.498 432 E N -0.093 120.184 120.200 0.129 0.000 2.058 432 E HA -0.208 4.138 4.350 -0.005 0.000 0.194 432 E C 1.922 178.448 176.600 -0.122 0.000 0.997 432 E CA 2.481 58.880 56.400 -0.001 0.000 0.801 432 E CB -0.533 29.221 29.700 0.090 0.000 0.746 432 E HN 0.125 nan 8.360 nan 0.000 0.450 433 T N 1.756 116.262 114.554 -0.081 0.000 2.737 433 T HA -0.073 4.274 4.350 -0.005 0.000 0.265 433 T C 2.058 176.618 174.700 -0.232 0.000 1.038 433 T CA 1.258 63.285 62.100 -0.122 0.000 1.144 433 T CB -0.161 68.675 68.868 -0.053 0.000 0.866 433 T HN 0.144 nan 8.240 nan 0.000 0.434 434 L N 1.352 122.425 121.223 -0.250 0.000 2.072 434 L HA -0.054 4.283 4.340 -0.005 0.000 0.205 434 L C 2.963 179.431 176.870 -0.669 0.000 1.079 434 L CA 1.363 55.940 54.840 -0.437 0.000 0.752 434 L CB -0.719 41.132 42.059 -0.346 0.000 0.906 434 L HN 0.384 nan 8.230 nan 0.000 0.436 435 S N -0.558 114.762 115.700 -0.633 0.000 2.399 435 S HA -0.214 4.253 4.470 -0.005 0.000 0.231 435 S C 2.056 176.426 174.600 -0.382 0.000 1.022 435 S CA 0.875 58.717 58.200 -0.596 0.000 0.983 435 S CB -0.279 62.253 63.200 -1.114 0.000 0.803 435 S HN 0.261 nan 8.310 nan 0.000 0.480 436 K N 1.327 121.510 120.400 -0.363 0.000 2.097 436 K HA -0.020 4.297 4.320 -0.005 0.000 0.206 436 K C 2.506 178.913 176.600 -0.322 0.000 1.049 436 K CA 1.123 57.250 56.287 -0.267 0.000 0.933 436 K CB -0.236 32.133 32.500 -0.218 0.000 0.717 436 K HN 0.493 nan 8.250 nan 0.000 0.442 437 R N -0.945 119.260 120.500 -0.492 0.000 2.090 437 R HA -0.056 4.281 4.340 -0.005 0.000 0.219 437 R C 1.404 177.233 176.300 -0.785 0.000 1.100 437 R CA 0.981 56.672 56.100 -0.681 0.000 0.991 437 R CB 0.124 29.863 30.300 -0.936 0.000 0.893 437 R HN 0.135 nan 8.270 nan 0.000 0.443 438 Y N -0.783 119.215 120.300 -0.502 0.000 2.442 438 Y HA 0.389 4.936 4.550 -0.006 0.000 0.250 438 Y C 0.957 176.748 175.900 -0.183 0.000 1.113 438 Y CA 0.367 58.168 58.100 -0.498 0.000 1.273 438 Y CB 0.960 38.718 38.460 -1.170 0.000 1.138 438 Y HN 0.327 nan 8.280 nan 0.000 0.522 439 G N 0.577 109.368 108.800 -0.016 0.000 2.631 439 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.504 439 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.504 439 G C 0.116 175.203 174.900 0.311 0.000 1.306 439 G CA -0.179 45.001 45.100 0.134 0.000 0.897 439 G HN 0.141 nan 8.290 nan 0.000 0.520 440 N N 0.190 119.059 118.700 0.282 0.000 2.424 440 N HA -0.023 4.714 4.740 -0.005 0.000 0.178 440 N C 0.955 176.674 175.510 0.348 0.000 1.060 440 N CA 0.572 53.845 53.050 0.372 0.000 0.901 440 N CB 0.091 38.769 38.487 0.319 0.000 0.979 440 N HN 0.607 nan 8.380 nan 0.000 0.451 441 N N 1.500 120.348 118.700 0.247 0.000 2.555 441 N HA 0.066 4.803 4.740 -0.005 0.000 0.244 441 N C 0.990 176.414 175.510 -0.143 0.000 1.114 441 N CA -0.284 52.814 53.050 0.080 0.000 0.963 441 N CB 0.644 39.185 38.487 0.090 0.000 1.276 441 N HN -0.244 nan 8.380 nan 0.000 0.510 442 V N 2.235 121.868 119.914 -0.469 0.000 2.453 442 V HA -0.241 3.875 4.120 -0.005 0.000 0.252 442 V C 2.115 177.828 176.094 -0.635 0.000 1.068 442 V CA 1.534 63.142 62.300 -1.152 0.000 1.070 442 V CB -0.436 30.879 31.823 -0.846 0.000 0.664 442 V HN 0.623 nan 8.190 nan 0.000 0.461 443 S N 0.673 116.195 115.700 -0.296 0.000 2.442 443 S HA -0.147 4.320 4.470 -0.005 0.000 0.236 443 S C 1.436 175.998 174.600 -0.063 0.000 1.007 443 S CA 1.489 59.599 58.200 -0.150 0.000 0.965 443 S CB -0.591 62.552 63.200 -0.095 0.000 0.773 443 S HN 0.989 nan 8.310 nan 0.000 0.504 444 N N -1.121 117.577 118.700 -0.003 0.000 2.234 444 N HA 0.042 4.779 4.740 -0.005 0.000 0.227 444 N C -0.875 174.756 175.510 0.203 0.000 1.151 444 N CA -0.494 52.609 53.050 0.087 0.000 0.865 444 N CB 0.120 38.660 38.487 0.089 0.000 1.066 444 N HN 0.143 nan 8.380 nan 0.000 0.515 445 W N 2.308 123.548 121.300 -0.101 0.000 2.368 445 W HA 0.284 4.941 4.660 -0.006 0.000 0.316 445 W C 0.202 176.563 176.519 -0.263 0.000 1.375 445 W CA -0.844 56.352 57.345 -0.248 0.000 1.261 445 W CB 0.521 29.774 29.460 -0.345 0.000 1.298 445 W HN -0.055 nan 8.180 nan 0.000 0.539 446 K N 3.021 123.359 120.400 -0.102 0.000 2.484 446 K HA 0.193 4.510 4.320 -0.005 0.000 0.226 446 K C 0.225 176.731 176.600 -0.156 0.000 1.031 446 K CA -0.301 55.947 56.287 -0.066 0.000 1.026 446 K CB 0.773 33.280 32.500 0.012 0.000 1.412 446 K HN 0.372 nan 8.250 nan 0.000 0.492 447 T N -0.249 114.198 114.554 -0.177 0.000 2.910 447 T HA 0.342 4.689 4.350 -0.005 0.000 0.293 447 T C -2.268 172.405 174.700 -0.045 0.000 1.015 447 T CA -2.018 59.994 62.100 -0.147 0.000 1.094 447 T CB 0.995 69.802 68.868 -0.102 0.000 0.968 447 T HN 0.177 nan 8.240 nan 0.000 0.521 448 P HA 0.346 nan 4.420 nan 0.000 0.276 448 P C -0.472 176.535 177.300 -0.488 0.000 1.235 448 P CA -0.372 62.615 63.100 -0.189 0.000 0.772 448 P CB 0.407 32.045 31.700 -0.103 0.000 0.871 449 A N 4.956 127.283 122.820 -0.822 0.000 2.371 449 A HA 0.469 4.786 4.320 -0.005 0.000 0.257 449 A C 0.490 177.507 177.584 -0.946 0.000 1.089 449 A CA -0.548 50.465 52.037 -1.708 0.000 0.794 449 A CB -0.033 18.175 19.000 -1.320 0.000 1.029 449 A HN 0.540 nan 8.150 nan 0.000 0.488 450 M N 1.298 120.412 119.600 -0.809 0.000 2.250 450 M HA 0.472 4.949 4.480 -0.005 0.000 0.344 450 M C 0.462 176.719 176.300 -0.071 0.000 1.150 450 M CA 0.159 55.317 55.300 -0.236 0.000 1.147 450 M CB 1.400 33.958 32.600 -0.071 0.000 1.498 450 M HN 0.826 nan 8.290 nan 0.000 0.461 451 A N 2.252 125.055 122.820 -0.027 0.000 2.309 451 A HA 0.882 5.198 4.320 -0.005 0.000 0.317 451 A C -1.586 176.045 177.584 0.078 0.000 1.134 451 A CA -0.678 51.377 52.037 0.029 0.000 0.866 451 A CB 1.231 20.233 19.000 0.003 0.000 1.329 451 A HN 0.650 nan 8.150 nan 0.000 0.477 452 L N 0.383 121.604 121.223 -0.004 0.000 2.333 452 L HA 0.685 5.022 4.340 -0.005 0.000 0.280 452 L C -0.546 176.240 176.870 -0.140 0.000 1.004 452 L CA 0.263 54.977 54.840 -0.210 0.000 0.820 452 L CB 1.616 43.374 42.059 -0.502 0.000 1.247 452 L HN 0.665 nan 8.230 nan 0.000 0.416 453 T N 5.404 119.842 114.554 -0.194 0.000 2.812 453 T HA 0.470 4.817 4.350 -0.005 0.000 0.282 453 T C -0.600 173.968 174.700 -0.221 0.000 0.990 453 T CA -0.000 62.004 62.100 -0.160 0.000 0.960 453 T CB 0.471 69.324 68.868 -0.025 0.000 0.948 453 T HN 0.194 nan 8.240 nan 0.000 0.438 454 F N 3.322 123.172 119.950 -0.166 0.000 2.406 454 F HA 0.378 4.901 4.527 -0.005 0.000 0.358 454 F C 1.209 176.962 175.800 -0.078 0.000 1.161 454 F CA -0.950 56.999 58.000 -0.085 0.000 1.185 454 F CB 0.210 39.160 39.000 -0.085 0.000 1.421 454 F HN 0.213 nan 8.300 nan 0.000 0.576 455 R N 1.246 121.794 120.500 0.080 0.000 2.543 455 R HA 0.383 4.720 4.340 -0.005 0.000 0.277 455 R C 1.100 177.548 176.300 0.246 0.000 1.074 455 R CA 0.077 56.259 56.100 0.137 0.000 1.076 455 R CB 0.782 31.173 30.300 0.151 0.000 0.993 455 R HN 0.725 nan 8.270 nan 0.000 0.459 456 A N 2.777 125.711 122.820 0.189 0.000 2.119 456 A HA -0.009 4.308 4.320 -0.005 0.000 0.216 456 A C 0.188 177.887 177.584 0.191 0.000 1.152 456 A CA 0.628 52.769 52.037 0.172 0.000 0.708 456 A CB -0.093 18.982 19.000 0.126 0.000 0.805 456 A HN 0.593 nan 8.150 nan 0.000 0.460 457 N N 1.355 120.191 118.700 0.227 0.000 2.456 457 N HA 0.308 5.045 4.740 -0.005 0.000 0.288 457 N C -0.237 175.452 175.510 0.298 0.000 1.059 457 N CA -0.526 52.653 53.050 0.214 0.000 0.946 457 N CB 0.817 39.417 38.487 0.188 0.000 1.150 457 N HN 0.559 nan 8.380 nan 0.000 0.479 458 N N 0.586 119.387 118.700 0.169 0.000 2.327 458 N HA 0.014 4.750 4.740 -0.005 0.000 0.257 458 N C 0.963 176.514 175.510 0.067 0.000 1.281 458 N CA -0.463 52.590 53.050 0.005 0.000 0.942 458 N CB 0.007 38.499 38.487 0.008 0.000 1.199 458 N HN 0.539 nan 8.380 nan 0.000 0.532 459 F N -1.720 118.166 119.950 -0.106 0.000 2.307 459 F HA 0.048 4.572 4.527 -0.006 0.000 0.301 459 F C 1.131 176.944 175.800 0.023 0.000 1.076 459 F CA 0.577 58.595 58.000 0.030 0.000 1.383 459 F CB -0.792 38.176 39.000 -0.054 0.000 1.055 459 F HN 0.269 nan 8.300 nan 0.000 0.526 460 F N 1.260 120.970 119.950 -0.400 0.000 2.661 460 F HA 0.323 4.847 4.527 -0.006 0.000 0.298 460 F C 2.130 177.912 175.800 -0.031 0.000 1.137 460 F CA 0.671 58.537 58.000 -0.225 0.000 1.454 460 F CB -0.469 38.317 39.000 -0.356 0.000 1.103 460 F HN 0.245 nan 8.300 nan 0.000 0.577 461 G N 0.321 109.236 108.800 0.192 0.000 2.141 461 G HA2 -0.223 3.733 3.960 -0.005 0.000 0.231 461 G HA3 -0.223 3.733 3.960 -0.005 0.000 0.231 461 G C -0.179 174.796 174.900 0.126 0.000 0.984 461 G CA -0.031 45.168 45.100 0.166 0.000 0.660 461 G HN 0.151 nan 8.290 nan 0.000 0.525 462 V N 1.768 121.750 119.914 0.112 0.000 2.427 462 V HA 0.500 4.616 4.120 -0.005 0.000 0.286 462 V C -1.680 174.458 176.094 0.073 0.000 1.034 462 V CA -1.911 60.424 62.300 0.059 0.000 0.893 462 V CB 1.665 33.478 31.823 -0.016 0.000 0.982 462 V HN 0.114 nan 8.190 nan 0.000 0.452 463 P HA 0.073 nan 4.420 nan 0.000 0.264 463 P C -0.166 177.172 177.300 0.063 0.000 1.193 463 P CA 0.155 63.298 63.100 0.073 0.000 0.763 463 P CB 0.213 31.950 31.700 0.060 0.000 0.810 464 Q N 2.067 121.916 119.800 0.081 0.000 2.093 464 Q HA 0.625 4.962 4.340 -0.005 0.000 0.217 464 Q C -0.274 175.774 176.000 0.080 0.000 0.785 464 Q CA -0.559 55.286 55.803 0.072 0.000 1.038 464 Q CB 0.798 29.579 28.738 0.071 0.000 1.190 464 Q HN 0.362 nan 8.270 nan 0.000 0.468 465 A N 0.338 123.210 122.820 0.086 0.000 2.544 465 A HA 0.783 5.100 4.320 -0.005 0.000 0.291 465 A C -1.500 176.134 177.584 0.083 0.000 1.055 465 A CA -0.479 51.613 52.037 0.092 0.000 0.651 465 A CB 0.321 19.386 19.000 0.109 0.000 1.296 465 A HN 0.397 nan 8.150 nan 0.000 0.431 466 A N 0.012 122.879 122.820 0.079 0.000 2.371 466 A HA 0.630 4.946 4.320 -0.005 0.000 0.257 466 A C 1.462 179.093 177.584 0.078 0.000 1.089 466 A CA 0.523 52.599 52.037 0.066 0.000 0.794 466 A CB 0.066 19.095 19.000 0.049 0.000 1.029 466 A HN 2.400 nan 8.150 nan 0.000 0.488 467 A N 1.212 124.076 122.820 0.072 0.000 1.948 467 A HA -0.204 4.112 4.320 -0.005 0.000 0.220 467 A C 1.586 179.220 177.584 0.085 0.000 1.177 467 A CA 2.102 54.187 52.037 0.080 0.000 0.636 467 A CB -0.782 18.261 19.000 0.072 0.000 0.815 467 A HN 0.918 nan 8.150 nan 0.000 0.449 468 E N 0.151 120.397 120.200 0.075 0.000 2.333 468 E HA -0.162 4.185 4.350 -0.005 0.000 0.198 468 E C 1.454 178.107 176.600 0.090 0.000 1.007 468 E CA 1.070 57.516 56.400 0.076 0.000 0.845 468 E CB -0.195 29.538 29.700 0.056 0.000 0.766 468 E HN 0.755 nan 8.360 nan 0.000 0.507 469 E N 0.897 121.157 120.200 0.100 0.000 2.482 469 E HA -0.004 4.343 4.350 -0.005 0.000 0.196 469 E C 0.041 176.690 176.600 0.081 0.000 1.047 469 E CA 0.205 56.679 56.400 0.123 0.000 0.869 469 E CB 0.119 29.909 29.700 0.150 0.000 0.836 469 E HN 0.099 nan 8.360 nan 0.000 0.520 470 T N 2.419 117.017 114.554 0.072 0.000 2.908 470 T HA 0.063 4.409 4.350 -0.005 0.000 0.301 470 T C 0.295 174.971 174.700 -0.040 0.000 1.019 470 T CA 0.260 62.375 62.100 0.024 0.000 1.152 470 T CB 0.497 69.383 68.868 0.030 0.000 0.966 470 T HN -0.043 nan 8.240 nan 0.000 0.540 471 R N 2.048 122.489 120.500 -0.098 0.000 2.711 471 R HA 0.429 4.766 4.340 -0.005 0.000 0.284 471 R C -0.510 175.622 176.300 -0.280 0.000 0.968 471 R CA -0.732 55.310 56.100 -0.096 0.000 0.924 471 R CB 1.361 31.595 30.300 -0.110 0.000 1.162 471 R HN 0.682 nan 8.270 nan 0.000 0.465 472 H N 1.287 120.453 119.070 0.160 0.000 2.529 472 H HA 0.257 4.810 4.556 -0.005 0.000 0.348 472 H C -0.645 174.756 175.328 0.121 0.000 1.079 472 H CA -0.479 55.644 56.048 0.125 0.000 1.198 472 H CB 2.760 32.560 29.762 0.064 0.000 1.521 472 H HN 0.379 nan 8.280 nan 0.000 0.514 473 Q N 1.533 121.457 119.800 0.207 0.000 2.333 473 Q HA 0.538 4.874 4.340 -0.005 0.000 0.267 473 Q C 0.019 176.066 176.000 0.079 0.000 1.012 473 Q CA -0.681 55.204 55.803 0.136 0.000 0.824 473 Q CB 1.882 30.701 28.738 0.135 0.000 1.290 473 Q HN 0.781 nan 8.270 nan 0.000 0.449 474 A N 3.728 126.583 122.820 0.059 0.000 1.902 474 A HA -0.111 4.206 4.320 -0.005 0.000 0.217 474 A C 0.718 178.315 177.584 0.022 0.000 1.181 474 A CA 1.196 53.250 52.037 0.029 0.000 0.623 474 A CB -0.127 18.889 19.000 0.026 0.000 0.818 474 A HN 0.782 nan 8.150 nan 0.000 0.443 475 E N -0.613 119.609 120.200 0.036 0.000 2.115 475 E HA 0.322 4.669 4.350 -0.005 0.000 0.282 475 E C -1.317 175.306 176.600 0.037 0.000 0.987 475 E CA -0.836 55.608 56.400 0.075 0.000 0.797 475 E CB 0.425 30.188 29.700 0.105 0.000 1.086 475 E HN 0.390 nan 8.360 nan 0.000 0.397 476 Y N 3.955 124.255 120.300 -0.000 0.000 2.526 476 Y HA 0.017 4.564 4.550 -0.005 0.000 0.330 476 Y C -0.545 175.373 175.900 0.031 0.000 1.156 476 Y CA 0.550 58.617 58.100 -0.055 0.000 1.419 476 Y CB 0.594 39.060 38.460 0.011 0.000 1.250 476 Y HN 0.490 nan 8.280 nan 0.000 0.540 477 Q N 4.858 124.170 119.800 -0.813 0.000 2.310 477 Q HA 0.175 4.511 4.340 -0.005 0.000 0.270 477 Q C -1.117 174.550 176.000 -0.555 0.000 1.025 477 Q CA -0.959 54.602 55.803 -0.404 0.000 0.772 477 Q CB 1.312 29.904 28.738 -0.243 0.000 1.253 477 Q HN 0.602 nan 8.270 nan 0.000 0.450 478 N N 3.794 122.453 118.700 -0.068 0.000 2.968 478 N HA 0.076 4.813 4.740 -0.005 0.000 0.271 478 N C -1.160 174.503 175.510 0.255 0.000 1.174 478 N CA 0.027 53.222 53.050 0.242 0.000 1.096 478 N CB 0.112 38.898 38.487 0.498 0.000 1.403 478 N HN 0.594 nan 8.380 nan 0.000 0.522 479 R N -0.410 120.221 120.500 0.219 0.000 2.810 479 R HA 0.677 5.014 4.340 -0.005 0.000 0.266 479 R C -0.012 176.372 176.300 0.140 0.000 1.061 479 R CA -1.118 55.055 56.100 0.122 0.000 0.943 479 R CB -0.079 30.254 30.300 0.055 0.000 1.237 479 R HN 0.104 nan 8.270 nan 0.000 0.459 480 G N -0.119 108.664 108.800 -0.027 0.000 2.554 480 G HA2 0.138 4.095 3.960 -0.005 0.000 0.238 480 G HA3 0.138 4.095 3.960 -0.005 0.000 0.238 480 G C 0.476 175.406 174.900 0.050 0.000 1.259 480 G CA -0.138 44.900 45.100 -0.104 0.000 0.843 480 G HN 0.590 nan 8.290 nan 0.000 0.582 481 T N 0.716 115.162 114.554 -0.181 0.000 2.737 481 T HA -0.092 4.255 4.350 -0.005 0.000 0.269 481 T C 0.839 175.564 174.700 0.042 0.000 1.040 481 T CA 2.155 64.112 62.100 -0.238 0.000 1.142 481 T CB -0.169 68.563 68.868 -0.226 0.000 0.861 481 T HN 0.849 nan 8.240 nan 0.000 0.456 482 E N 0.347 120.572 120.200 0.041 0.000 2.408 482 E HA 0.577 4.924 4.350 -0.005 0.000 0.275 482 E C -1.652 174.927 176.600 -0.035 0.000 0.935 482 E CA -1.066 55.376 56.400 0.069 0.000 0.775 482 E CB 0.862 30.569 29.700 0.012 0.000 1.277 482 E HN 0.049 nan 8.360 nan 0.000 0.455 483 N N 0.823 119.535 118.700 0.020 0.000 2.249 483 N HA 0.438 5.175 4.740 -0.005 0.000 0.296 483 N C -1.901 173.665 175.510 0.093 0.000 1.051 483 N CA -0.786 52.214 53.050 -0.084 0.000 0.815 483 N CB 1.568 39.899 38.487 -0.259 0.000 1.487 483 N HN 0.652 nan 8.380 nan 0.000 0.475 484 D N 1.203 121.600 120.400 -0.004 0.000 2.819 484 D HA 0.394 5.031 4.640 -0.005 0.000 0.232 484 D C -1.126 175.245 176.300 0.119 0.000 1.160 484 D CA -0.558 53.506 54.000 0.106 0.000 0.858 484 D CB 2.150 42.957 40.800 0.011 0.000 1.610 484 D HN 0.363 nan 8.370 nan 0.000 0.481 485 M N 2.014 121.748 119.600 0.224 0.000 2.327 485 M HA 0.485 4.962 4.480 -0.005 0.000 0.298 485 M C -2.179 174.182 176.300 0.101 0.000 1.065 485 M CA -0.687 54.726 55.300 0.189 0.000 0.916 485 M CB 1.807 34.615 32.600 0.347 0.000 1.630 485 M HN 0.408 nan 8.290 nan 0.000 0.442 486 I N 5.225 125.763 120.570 -0.053 0.000 2.418 486 I HA 0.463 4.630 4.170 -0.005 0.000 0.287 486 I C -0.972 175.000 176.117 -0.243 0.000 1.008 486 I CA -0.586 60.542 61.300 -0.286 0.000 1.104 486 I CB 1.982 39.695 38.000 -0.478 0.000 1.264 486 I HN 0.362 nan 8.210 nan 0.000 0.438 487 V N 6.620 126.372 119.914 -0.270 0.000 2.350 487 V HA 0.419 4.536 4.120 -0.005 0.000 0.285 487 V C -0.509 175.412 176.094 -0.288 0.000 1.014 487 V CA -0.559 61.660 62.300 -0.135 0.000 0.831 487 V CB 0.830 32.694 31.823 0.068 0.000 1.000 487 V HN 0.354 nan 8.190 nan 0.000 0.433 488 F N 2.250 122.161 119.950 -0.065 0.000 2.408 488 F HA 0.436 4.959 4.527 -0.006 0.000 0.344 488 F C 1.293 177.077 175.800 -0.026 0.000 1.112 488 F CA -0.286 57.674 58.000 -0.066 0.000 1.096 488 F CB 1.688 40.648 39.000 -0.066 0.000 1.129 488 F HN 0.615 nan 8.300 nan 0.000 0.486 489 S N 2.197 118.012 115.700 0.191 0.000 3.608 489 S HA -0.127 4.340 4.470 -0.005 0.000 0.382 489 S C -2.500 172.145 174.600 0.074 0.000 0.945 489 S CA -0.560 57.709 58.200 0.115 0.000 1.256 489 S CB -1.974 61.290 63.200 0.106 0.000 0.913 489 S HN 0.374 nan 8.310 nan 0.000 0.518 490 P HA 0.104 nan 4.420 nan 0.000 0.267 490 P C 1.238 178.564 177.300 0.043 0.000 1.200 490 P CA 0.175 63.303 63.100 0.047 0.000 0.772 490 P CB 0.487 32.212 31.700 0.042 0.000 0.855 491 T N -2.944 111.633 114.554 0.039 0.000 3.065 491 T HA -0.045 4.302 4.350 -0.005 0.000 0.252 491 T C 1.364 176.082 174.700 0.030 0.000 1.099 491 T CA 1.087 63.206 62.100 0.033 0.000 1.063 491 T CB -1.132 67.752 68.868 0.028 0.000 0.948 491 T HN 0.470 nan 8.240 nan 0.000 0.506 492 T N -1.149 113.426 114.554 0.034 0.000 3.067 492 T HA 0.262 4.609 4.350 -0.005 0.000 0.261 492 T C 0.854 175.577 174.700 0.038 0.000 1.110 492 T CA 0.270 62.392 62.100 0.036 0.000 1.113 492 T CB -0.064 68.829 68.868 0.042 0.000 0.917 492 T HN 0.382 nan 8.240 nan 0.000 0.499 493 S N 0.520 116.242 115.700 0.036 0.000 2.685 493 S HA 0.451 4.918 4.470 -0.005 0.000 0.282 493 S C -0.488 174.130 174.600 0.030 0.000 1.159 493 S CA -0.198 58.022 58.200 0.034 0.000 0.833 493 S CB 1.760 64.979 63.200 0.031 0.000 1.151 493 S HN 0.327 nan 8.310 nan 0.000 0.485 494 D N 0.531 120.948 120.400 0.029 0.000 2.354 494 D HA 0.102 4.738 4.640 -0.005 0.000 0.209 494 D C 0.344 176.662 176.300 0.030 0.000 1.015 494 D CA 0.187 54.203 54.000 0.028 0.000 0.867 494 D CB -0.085 40.729 40.800 0.024 0.000 0.933 494 D HN 0.293 nan 8.370 nan 0.000 0.520 495 R N 1.346 121.862 120.500 0.026 0.000 2.308 495 R HA 0.248 4.585 4.340 -0.005 0.000 0.305 495 R C -1.528 174.785 176.300 0.022 0.000 1.053 495 R CA -1.331 54.782 56.100 0.023 0.000 0.957 495 R CB 1.152 31.457 30.300 0.010 0.000 1.022 495 R HN 0.043 nan 8.270 nan 0.000 0.461 496 P HA -0.034 nan 4.420 nan 0.000 0.225 496 P C -0.215 177.124 177.300 0.065 0.000 1.156 496 P CA 0.822 63.968 63.100 0.077 0.000 0.787 496 P CB 0.511 32.279 31.700 0.112 0.000 0.802 497 V N 0.073 119.953 119.914 -0.057 0.000 2.888 497 V HA 0.415 4.532 4.120 -0.005 0.000 0.309 497 V C -0.394 175.501 176.094 -0.331 0.000 1.114 497 V CA -0.760 61.354 62.300 -0.310 0.000 0.940 497 V CB 2.697 34.225 31.823 -0.491 0.000 1.021 497 V HN -0.165 nan 8.190 nan 0.000 0.426 498 L N 2.904 123.829 121.223 -0.497 0.000 2.431 498 L HA 0.977 5.314 4.340 -0.005 0.000 0.266 498 L C -0.289 176.072 176.870 -0.848 0.000 0.978 498 L CA -0.605 53.849 54.840 -0.642 0.000 0.822 498 L CB 2.186 43.934 42.059 -0.519 0.000 1.310 498 L HN 0.854 nan 8.230 nan 0.000 0.409 499 A N 2.613 124.815 122.820 -1.029 0.000 2.515 499 A HA 0.891 5.207 4.320 -0.005 0.000 0.298 499 A C -2.017 175.049 177.584 -0.863 0.000 1.059 499 A CA -0.481 51.134 52.037 -0.703 0.000 0.698 499 A CB 1.732 20.480 19.000 -0.420 0.000 1.289 499 A HN 0.683 nan 8.150 nan 0.000 0.404 500 W N 0.820 121.948 121.300 -0.287 0.000 3.083 500 W HA 0.539 5.196 4.660 -0.005 0.000 0.333 500 W C -1.129 175.282 176.519 -0.181 0.000 1.217 500 W CA -0.260 56.900 57.345 -0.309 0.000 1.170 500 W CB 2.354 31.558 29.460 -0.426 0.000 1.437 500 W HN 1.025 nan 8.180 nan 0.000 0.557 501 D N -0.884 119.568 120.400 0.087 0.000 2.768 501 D HA 0.548 5.185 4.640 -0.005 0.000 0.327 501 D C -1.899 174.469 176.300 0.114 0.000 1.302 501 D CA -0.600 53.466 54.000 0.110 0.000 0.897 501 D CB 2.013 42.837 40.800 0.040 0.000 1.420 501 D HN 0.153 nan 8.370 nan 0.000 0.494 502 V N -0.305 119.693 119.914 0.140 0.000 2.737 502 V HA 0.498 4.615 4.120 -0.005 0.000 0.298 502 V C -1.860 174.308 176.094 0.124 0.000 1.163 502 V CA -0.430 61.965 62.300 0.158 0.000 0.925 502 V CB 1.632 33.622 31.823 0.278 0.000 1.037 502 V HN 0.601 nan 8.190 nan 0.000 0.433 503 V N 7.033 126.979 119.914 0.052 0.000 2.380 503 V HA 0.801 4.917 4.120 -0.005 0.000 0.272 503 V C 0.443 176.514 176.094 -0.038 0.000 1.011 503 V CA 0.133 62.437 62.300 0.006 0.000 0.826 503 V CB 1.245 33.045 31.823 -0.038 0.000 1.040 503 V HN 1.141 nan 8.190 nan 0.000 0.441 504 A N 5.909 128.686 122.820 -0.072 0.000 2.312 504 A HA 0.869 5.186 4.320 -0.005 0.000 0.328 504 A C -1.719 175.717 177.584 -0.246 0.000 1.158 504 A CA -1.645 50.269 52.037 -0.204 0.000 0.821 504 A CB 1.298 20.111 19.000 -0.312 0.000 1.170 504 A HN 0.550 nan 8.150 nan 0.000 0.490 505 P HA 0.098 nan 4.420 nan 0.000 0.217 505 P C 0.736 177.885 177.300 -0.251 0.000 1.150 505 P CA 1.713 64.543 63.100 -0.449 0.000 0.832 505 P CB 0.243 31.616 31.700 -0.545 0.000 0.787 506 G N -2.063 106.622 108.800 -0.192 0.000 2.550 506 G HA2 0.229 4.186 3.960 -0.005 0.000 0.293 506 G HA3 0.229 4.186 3.960 -0.005 0.000 0.293 506 G C -0.264 174.595 174.900 -0.069 0.000 1.402 506 G CA -0.171 44.875 45.100 -0.090 0.000 0.784 506 G HN -0.128 nan 8.290 nan 0.000 0.482 507 Q N -0.052 119.723 119.800 -0.043 0.000 2.124 507 Q HA 0.075 4.411 4.340 -0.005 0.000 0.202 507 Q C 1.335 177.339 176.000 0.006 0.000 0.977 507 Q CA 2.052 57.799 55.803 -0.094 0.000 0.850 507 Q CB -0.127 28.515 28.738 -0.159 0.000 0.901 507 Q HN 0.600 nan 8.270 nan 0.000 0.429 508 S N -1.769 113.994 115.700 0.106 0.000 2.509 508 S HA 0.636 5.103 4.470 -0.005 0.000 0.297 508 S C 0.371 175.100 174.600 0.213 0.000 1.118 508 S CA -0.367 57.952 58.200 0.199 0.000 1.074 508 S CB 1.489 64.852 63.200 0.272 0.000 1.038 508 S HN 0.382 nan 8.310 nan 0.000 0.498 509 G N 2.820 111.772 108.800 0.253 0.000 3.453 509 G HA2 0.204 4.160 3.960 -0.005 0.000 0.263 509 G HA3 0.204 4.160 3.960 -0.005 0.000 0.263 509 G C -0.182 174.956 174.900 0.397 0.000 1.060 509 G CA -0.342 44.926 45.100 0.280 0.000 0.793 509 G HN 0.605 nan 8.290 nan 0.000 0.532 510 F N 1.847 121.930 119.950 0.221 0.000 2.495 510 F HA 0.545 5.069 4.527 -0.004 0.000 0.365 510 F C -0.082 175.741 175.800 0.040 0.000 1.090 510 F CA -1.291 56.781 58.000 0.121 0.000 1.235 510 F CB 0.530 39.581 39.000 0.084 0.000 1.119 510 F HN -0.125 nan 8.300 nan 0.000 0.562 511 I N 6.670 126.713 120.570 -0.878 0.000 2.439 511 I HA 0.398 4.564 4.170 -0.005 0.000 0.283 511 I C 0.064 175.466 176.117 -1.193 0.000 1.023 511 I CA -0.887 59.891 61.300 -0.869 0.000 1.100 511 I CB 1.287 39.010 38.000 -0.461 0.000 1.238 511 I HN 0.763 nan 8.210 nan 0.000 0.445 512 A N 7.761 129.951 122.820 -1.051 0.000 2.429 512 A HA 0.336 4.653 4.320 -0.005 0.000 0.242 512 A C -1.582 175.850 177.584 -0.253 0.000 1.088 512 A CA -0.717 51.008 52.037 -0.519 0.000 0.784 512 A CB -0.337 18.577 19.000 -0.143 0.000 1.038 512 A HN 0.595 nan 8.150 nan 0.000 0.501 513 P HA -0.136 nan 4.420 nan 0.000 0.219 513 P C 0.583 177.847 177.300 -0.059 0.000 1.146 513 P CA 1.553 64.625 63.100 -0.046 0.000 0.808 513 P CB -0.017 31.689 31.700 0.010 0.000 0.779 514 D N -1.469 118.894 120.400 -0.061 0.000 2.363 514 D HA 0.031 4.668 4.640 -0.005 0.000 0.220 514 D C 1.369 177.619 176.300 -0.084 0.000 0.994 514 D CA 0.934 54.899 54.000 -0.057 0.000 0.890 514 D CB -0.848 39.928 40.800 -0.039 0.000 0.906 514 D HN 0.244 nan 8.370 nan 0.000 0.530 515 G N -0.669 108.053 108.800 -0.130 0.000 2.148 515 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.203 515 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.203 515 G C 0.067 174.853 174.900 -0.189 0.000 0.993 515 G CA 0.091 45.099 45.100 -0.153 0.000 0.661 515 G HN 0.386 nan 8.290 nan 0.000 0.518 516 T N 1.522 115.957 114.554 -0.197 0.000 2.727 516 T HA 0.501 4.848 4.350 -0.005 0.000 0.298 516 T C 0.633 175.158 174.700 -0.293 0.000 0.942 516 T CA -0.264 61.721 62.100 -0.191 0.000 0.997 516 T CB 2.072 70.876 68.868 -0.107 0.000 0.917 516 T HN 0.316 nan 8.240 nan 0.000 0.487 517 V N 4.211 123.935 119.914 -0.317 0.000 2.614 517 V HA 0.065 4.182 4.120 -0.005 0.000 0.291 517 V C 0.850 176.818 176.094 -0.209 0.000 1.049 517 V CA -0.451 61.589 62.300 -0.434 0.000 1.038 517 V CB 1.036 32.512 31.823 -0.578 0.000 0.980 517 V HN 0.871 nan 8.190 nan 0.000 0.481 518 D N 3.226 123.563 120.400 -0.106 0.000 2.419 518 D HA -0.018 4.619 4.640 -0.005 0.000 0.236 518 D C 1.355 177.676 176.300 0.036 0.000 1.165 518 D CA 0.280 54.332 54.000 0.086 0.000 0.882 518 D CB 0.595 41.551 40.800 0.260 0.000 1.201 518 D HN 0.654 nan 8.370 nan 0.000 0.443 519 K N 1.493 121.865 120.400 -0.046 0.000 2.209 519 K HA -0.188 4.129 4.320 -0.005 0.000 0.204 519 K C 0.427 176.853 176.600 -0.289 0.000 1.048 519 K CA 1.301 57.465 56.287 -0.205 0.000 0.940 519 K CB -0.091 32.212 32.500 -0.329 0.000 0.729 519 K HN 0.598 nan 8.250 nan 0.000 0.451 520 H N -1.140 117.999 119.070 0.116 0.000 2.488 520 H HA 0.070 4.623 4.556 -0.006 0.000 0.294 520 H C 0.220 175.619 175.328 0.119 0.000 1.088 520 H CA -0.405 55.698 56.048 0.093 0.000 1.086 520 H CB 0.326 30.126 29.762 0.063 0.000 1.569 520 H HN 0.230 nan 8.280 nan 0.000 0.548 521 Y N 2.130 122.471 120.300 0.069 0.000 2.337 521 Y HA -0.100 4.446 4.550 -0.006 0.000 0.293 521 Y C 0.997 176.895 175.900 -0.003 0.000 1.123 521 Y CA 1.357 59.478 58.100 0.035 0.000 1.201 521 Y CB 0.707 39.170 38.460 0.005 0.000 1.011 521 Y HN 0.362 nan 8.280 nan 0.000 0.545 522 E N -1.132 119.108 120.200 0.066 0.000 3.625 522 E HA 0.075 4.422 4.350 -0.005 0.000 0.166 522 E C -0.290 176.309 176.600 -0.003 0.000 0.978 522 E CA 0.275 56.643 56.400 -0.053 0.000 1.429 522 E CB -0.502 29.189 29.700 -0.014 0.000 1.100 522 E HN 0.420 nan 8.360 nan 0.000 0.428 523 D N 0.573 120.998 120.400 0.043 0.000 2.340 523 D HA -0.073 4.563 4.640 -0.005 0.000 0.220 523 D C 1.081 177.404 176.300 0.037 0.000 1.039 523 D CA 0.073 54.109 54.000 0.060 0.000 0.866 523 D CB 0.312 41.187 40.800 0.125 0.000 0.913 523 D HN 0.335 nan 8.370 nan 0.000 0.523 524 Q N -0.530 119.268 119.800 -0.002 0.000 2.189 524 Q HA 0.181 4.518 4.340 -0.005 0.000 0.223 524 Q C 1.450 177.449 176.000 -0.002 0.000 0.828 524 Q CA -0.307 55.500 55.803 0.006 0.000 0.967 524 Q CB 0.655 29.393 28.738 0.000 0.000 1.139 524 Q HN 0.081 nan 8.270 nan 0.000 0.497 525 L N 1.093 122.278 121.223 -0.063 0.000 2.056 525 L HA -0.149 4.188 4.340 -0.005 0.000 0.207 525 L C 1.916 178.798 176.870 0.021 0.000 1.078 525 L CA 1.832 56.611 54.840 -0.102 0.000 0.749 525 L CB 0.005 41.943 42.059 -0.202 0.000 0.901 525 L HN -0.067 nan 8.230 nan 0.000 0.433 526 K N -0.808 119.606 120.400 0.024 0.000 2.103 526 K HA -0.114 4.203 4.320 -0.005 0.000 0.204 526 K C 2.066 178.696 176.600 0.051 0.000 1.052 526 K CA 1.658 57.968 56.287 0.039 0.000 0.945 526 K CB -0.522 31.995 32.500 0.029 0.000 0.722 526 K HN 0.449 nan 8.250 nan 0.000 0.443 527 M N -0.262 119.376 119.600 0.062 0.000 2.108 527 M HA -0.250 4.227 4.480 -0.005 0.000 0.261 527 M C 2.109 178.460 176.300 0.085 0.000 1.066 527 M CA 1.665 57.007 55.300 0.069 0.000 1.107 527 M CB -0.334 32.308 32.600 0.070 0.000 1.356 527 M HN 0.051 nan 8.290 nan 0.000 0.406 528 Y N 1.416 121.712 120.300 -0.007 0.000 2.049 528 Y HA -0.347 4.200 4.550 -0.005 0.000 0.277 528 Y C 2.430 178.237 175.900 -0.155 0.000 1.143 528 Y CA 2.698 60.789 58.100 -0.015 0.000 1.115 528 Y CB -0.840 37.658 38.460 0.064 0.000 0.975 528 Y HN 0.539 nan 8.280 nan 0.000 0.487 529 E N 0.289 120.466 120.200 -0.039 0.000 2.097 529 E HA -0.290 4.056 4.350 -0.005 0.000 0.196 529 E C 0.789 177.186 176.600 -0.339 0.000 1.000 529 E CA 1.818 58.095 56.400 -0.205 0.000 0.804 529 E CB -0.502 29.192 29.700 -0.009 0.000 0.740 529 E HN 0.772 nan 8.360 nan 0.000 0.454 530 N N -0.693 117.907 118.700 -0.166 0.000 2.327 530 N HA 0.096 4.833 4.740 -0.005 0.000 0.231 530 N C -0.689 174.885 175.510 0.107 0.000 1.130 530 N CA 0.087 53.123 53.050 -0.024 0.000 0.845 530 N CB -0.085 38.441 38.487 0.064 0.000 1.073 530 N HN 0.157 nan 8.380 nan 0.000 0.496 531 F N -1.743 118.200 119.950 -0.012 0.000 3.018 531 F HA -0.208 4.316 4.527 -0.005 0.000 0.287 531 F C 1.265 177.211 175.800 0.242 0.000 0.813 531 F CA 0.430 58.484 58.000 0.089 0.000 1.209 531 F CB -1.802 37.240 39.000 0.070 0.000 1.321 531 F HN 0.291 nan 8.300 nan 0.000 0.477 532 G N 0.317 109.232 108.800 0.191 0.000 2.588 532 G HA2 0.705 4.662 3.960 -0.005 0.000 0.281 532 G HA3 0.705 4.662 3.960 -0.005 0.000 0.281 532 G C -0.137 174.795 174.900 0.052 0.000 1.236 532 G CA -0.222 44.922 45.100 0.074 0.000 0.969 532 G HN 0.502 nan 8.290 nan 0.000 0.504 533 R N -1.295 119.134 120.500 -0.118 0.000 2.664 533 R HA 0.493 4.829 4.340 -0.005 0.000 0.266 533 R C -1.217 175.049 176.300 -0.057 0.000 1.046 533 R CA -1.098 54.911 56.100 -0.151 0.000 0.885 533 R CB 1.343 31.289 30.300 -0.590 0.000 1.254 533 R HN 0.657 nan 8.270 nan 0.000 0.465 534 K N 1.564 121.970 120.400 0.010 0.000 2.207 534 K HA 0.429 4.745 4.320 -0.005 0.000 0.255 534 K C -0.840 175.682 176.600 -0.130 0.000 0.941 534 K CA -0.693 55.579 56.287 -0.025 0.000 0.825 534 K CB 2.167 34.632 32.500 -0.058 0.000 1.119 534 K HN 0.508 nan 8.250 nan 0.000 0.430 535 S N 2.774 118.239 115.700 -0.392 0.000 2.549 535 S HA 0.166 4.633 4.470 -0.005 0.000 0.283 535 S C -0.079 173.810 174.600 -1.185 0.000 1.320 535 S CA -0.520 57.066 58.200 -1.023 0.000 1.058 535 S CB 0.098 62.452 63.200 -1.409 0.000 0.882 535 S HN 0.430 nan 8.310 nan 0.000 0.498 536 L N 3.308 123.883 121.223 -1.080 0.000 2.295 536 L HA 0.463 4.800 4.340 -0.005 0.000 0.285 536 L C -0.812 175.587 176.870 -0.785 0.000 1.035 536 L CA -0.482 53.908 54.840 -0.750 0.000 0.806 536 L CB 0.889 42.721 42.059 -0.378 0.000 1.214 536 L HN 0.699 nan 8.230 nan 0.000 0.426 537 W N 4.080 125.284 121.300 -0.161 0.000 2.496 537 W HA 0.441 5.097 4.660 -0.006 0.000 0.327 537 W C 0.385 176.875 176.519 -0.048 0.000 1.086 537 W CA -0.636 56.634 57.345 -0.125 0.000 1.222 537 W CB 1.476 30.864 29.460 -0.121 0.000 1.304 537 W HN 0.362 nan 8.180 nan 0.000 0.547 538 L N 1.866 123.230 121.223 0.236 0.000 2.675 538 L HA 0.230 4.566 4.340 -0.005 0.000 0.178 538 L C 1.497 178.444 176.870 0.129 0.000 1.135 538 L CA 0.894 55.842 54.840 0.180 0.000 0.855 538 L CB -0.595 41.529 42.059 0.109 0.000 1.235 538 L HN 0.388 nan 8.230 nan 0.000 0.499 539 T N -1.710 112.901 114.554 0.096 0.000 2.900 539 T HA 0.048 4.394 4.350 -0.005 0.000 0.307 539 T C 1.049 175.715 174.700 -0.057 0.000 1.065 539 T CA -0.081 62.032 62.100 0.020 0.000 1.105 539 T CB 0.592 69.481 68.868 0.034 0.000 0.979 539 T HN 0.307 nan 8.240 nan 0.000 0.544 540 K N 0.977 121.322 120.400 -0.093 0.000 2.063 540 K HA -0.205 4.112 4.320 -0.005 0.000 0.208 540 K C 2.402 178.940 176.600 -0.104 0.000 1.048 540 K CA 1.694 57.909 56.287 -0.121 0.000 0.928 540 K CB -0.256 32.188 32.500 -0.093 0.000 0.713 540 K HN 0.816 nan 8.250 nan 0.000 0.442 541 Q N 1.269 121.019 119.800 -0.084 0.000 2.084 541 Q HA -0.209 4.127 4.340 -0.005 0.000 0.202 541 Q C 1.202 177.111 176.000 -0.152 0.000 0.978 541 Q CA 1.754 57.496 55.803 -0.101 0.000 0.844 541 Q CB 0.044 28.738 28.738 -0.073 0.000 0.898 541 Q HN 0.239 nan 8.270 nan 0.000 0.426 542 D N 0.010 120.318 120.400 -0.153 0.000 2.097 542 D HA -0.119 4.517 4.640 -0.005 0.000 0.197 542 D C 2.098 178.185 176.300 -0.356 0.000 0.984 542 D CA 1.252 55.068 54.000 -0.307 0.000 0.826 542 D CB -0.162 40.502 40.800 -0.228 0.000 0.973 542 D HN 0.149 nan 8.370 nan 0.000 0.460 543 V N 1.774 121.573 119.914 -0.192 0.000 2.295 543 V HA -0.201 3.916 4.120 -0.005 0.000 0.246 543 V C 2.420 178.430 176.094 -0.140 0.000 1.049 543 V CA 1.530 63.754 62.300 -0.127 0.000 1.024 543 V CB -0.367 31.414 31.823 -0.070 0.000 0.648 543 V HN 0.093 nan 8.190 nan 0.000 0.447 544 E N 0.535 120.647 120.200 -0.147 0.000 2.051 544 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 544 E C 2.397 178.880 176.600 -0.194 0.000 0.991 544 E CA 1.616 57.934 56.400 -0.138 0.000 0.799 544 E CB -0.769 28.859 29.700 -0.120 0.000 0.748 544 E HN 0.557 nan 8.360 nan 0.000 0.449 545 A N 0.694 123.345 122.820 -0.283 0.000 1.978 545 A HA -0.196 4.121 4.320 -0.005 0.000 0.220 545 A C 1.304 178.470 177.584 -0.696 0.000 1.170 545 A CA 1.802 53.557 52.037 -0.469 0.000 0.636 545 A CB -0.625 18.037 19.000 -0.564 0.000 0.810 545 A HN 0.299 nan 8.150 nan 0.000 0.448 546 H N -1.581 117.277 119.070 -0.352 0.000 2.592 546 H HA 0.247 4.800 4.556 -0.006 0.000 0.279 546 H C 0.461 175.723 175.328 -0.110 0.000 1.089 546 H CA -0.200 55.694 56.048 -0.256 0.000 1.150 546 H CB 0.246 29.745 29.762 -0.439 0.000 1.575 546 H HN 0.350 nan 8.280 nan 0.000 0.547 547 K N 1.924 122.297 120.400 -0.045 0.000 2.485 547 K HA -0.077 4.240 4.320 -0.005 0.000 0.277 547 K C 0.813 177.423 176.600 0.016 0.000 0.990 547 K CA 0.432 56.716 56.287 -0.006 0.000 0.994 547 K CB 0.670 33.151 32.500 -0.031 0.000 0.906 547 K HN 0.615 nan 8.250 nan 0.000 0.488 548 E N 1.281 121.507 120.200 0.043 0.000 2.485 548 E HA 0.053 4.400 4.350 -0.005 0.000 0.213 548 E C -0.629 176.001 176.600 0.050 0.000 0.923 548 E CA -0.374 56.061 56.400 0.059 0.000 1.054 548 E CB 0.526 30.289 29.700 0.106 0.000 1.077 548 E HN 0.475 nan 8.360 nan 0.000 0.509 549 S N -0.601 115.123 115.700 0.040 0.000 2.597 549 S HA 0.316 4.783 4.470 -0.005 0.000 0.274 549 S C -1.468 173.147 174.600 0.023 0.000 1.132 549 S CA -1.002 57.218 58.200 0.033 0.000 0.835 549 S CB 1.600 64.828 63.200 0.046 0.000 1.092 549 S HN 0.163 nan 8.310 nan 0.000 0.457 550 Q N 0.177 119.988 119.800 0.017 0.000 2.331 550 Q HA 0.632 4.968 4.340 -0.005 0.000 0.272 550 Q C -1.831 174.174 176.000 0.009 0.000 1.062 550 Q CA -0.354 55.455 55.803 0.010 0.000 0.806 550 Q CB 2.111 30.851 28.738 0.004 0.000 1.312 550 Q HN 0.805 nan 8.270 nan 0.000 0.431 551 E N 2.588 122.790 120.200 0.004 0.000 2.260 551 E HA 0.470 4.817 4.350 -0.005 0.000 0.266 551 E C -1.782 174.806 176.600 -0.019 0.000 0.887 551 E CA -0.622 55.776 56.400 -0.003 0.000 0.777 551 E CB 1.898 31.596 29.700 -0.003 0.000 1.205 551 E HN 0.394 nan 8.360 nan 0.000 0.414 552 V N 5.618 125.516 119.914 -0.027 0.000 2.495 552 V HA 0.483 4.600 4.120 -0.005 0.000 0.298 552 V C -0.255 175.763 176.094 -0.127 0.000 1.031 552 V CA -0.681 61.569 62.300 -0.084 0.000 0.871 552 V CB 1.311 33.099 31.823 -0.059 0.000 0.988 552 V HN 0.619 nan 8.190 nan 0.000 0.432 553 L N 4.303 125.387 121.223 -0.232 0.000 2.342 553 L HA 0.657 4.993 4.340 -0.005 0.000 0.271 553 L C -1.024 175.569 176.870 -0.462 0.000 1.008 553 L CA -0.725 53.992 54.840 -0.205 0.000 0.818 553 L CB 1.967 43.967 42.059 -0.099 0.000 1.296 553 L HN 0.668 nan 8.230 nan 0.000 0.427 554 H N 1.277 120.351 119.070 0.006 0.000 2.860 554 H HA 0.604 5.160 4.556 0.001 0.000 0.312 554 H C -1.103 174.227 175.328 0.005 0.000 0.995 554 H CA -0.451 55.600 56.048 0.006 0.000 1.311 554 H CB 1.677 31.442 29.762 0.005 0.000 1.478 554 H HN 0.184 nan 8.280 nan 0.000 0.508 555 V N 2.903 122.857 119.914 0.068 0.000 2.841 555 V HA 0.407 4.524 4.120 -0.005 0.000 0.310 555 V C -0.636 175.482 176.094 0.039 0.000 1.090 555 V CA -0.837 61.488 62.300 0.041 0.000 0.930 555 V CB 2.270 34.100 31.823 0.012 0.000 1.014 555 V HN 0.607 nan 8.190 nan 0.000 0.425 556 Q N 2.157 121.977 119.800 0.033 0.000 2.372 556 Q HA 0.515 4.851 4.340 -0.005 0.000 0.273 556 Q C -0.503 175.508 176.000 0.017 0.000 1.078 556 Q CA -0.682 55.137 55.803 0.027 0.000 0.806 556 Q CB 3.096 31.852 28.738 0.029 0.000 1.332 556 Q HN 0.799 nan 8.270 nan 0.000 0.435 557 R N 0.000 120.509 120.500 0.015 0.000 2.786 557 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 557 R CA 0.000 56.106 56.100 0.010 0.000 0.921 557 R CB 0.000 30.306 30.300 0.011 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535