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 1k7d_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 0.000 174.713 174.600 0.188 0.000 1.055 1 S CA 0.000 58.313 58.200 0.188 0.000 1.107 1 S CB 0.000 63.265 63.200 0.109 0.000 0.593 2 N N 0.532 119.131 118.700 -0.169 0.000 2.531 2 N HA 0.911 5.545 4.740 -0.177 0.000 0.290 2 N C -0.776 174.558 175.510 -0.292 0.000 1.257 2 N CA -0.952 51.905 53.050 -0.320 0.000 0.863 2 N CB 0.865 38.818 38.487 -0.891 0.000 1.320 2 N HN 0.635 nan 8.380 nan 0.000 0.538 3 M N -0.642 118.812 119.600 -0.244 0.000 2.346 3 M HA 0.479 4.852 4.480 -0.177 0.000 0.287 3 M C -2.626 173.589 176.300 -0.142 0.000 1.100 3 M CA -0.397 54.629 55.300 -0.457 0.000 0.950 3 M CB 1.223 33.409 32.600 -0.690 0.000 1.815 3 M HN 0.769 nan 8.290 nan 0.000 0.497 4 W N 4.094 125.264 121.300 -0.217 0.000 2.781 4 W HA 0.815 5.368 4.660 -0.179 0.000 0.333 4 W C -1.966 174.523 176.519 -0.050 0.000 1.047 4 W CA -1.290 55.986 57.345 -0.116 0.000 1.236 4 W CB 0.687 30.066 29.460 -0.135 0.000 1.394 4 W HN 0.507 nan 8.180 nan 0.000 0.466 5 V N 5.248 125.273 119.914 0.185 0.000 2.398 5 V HA 0.445 4.458 4.120 -0.177 0.000 0.286 5 V C -0.007 176.222 176.094 0.224 0.000 1.026 5 V CA -0.984 61.417 62.300 0.169 0.000 0.868 5 V CB 1.218 33.175 31.823 0.223 0.000 0.982 5 V HN 0.615 nan 8.190 nan 0.000 0.443 6 I N 3.985 124.664 120.570 0.183 0.000 2.362 6 I HA 0.592 4.656 4.170 -0.177 0.000 0.289 6 I C 0.979 177.174 176.117 0.130 0.000 0.994 6 I CA -0.124 61.280 61.300 0.173 0.000 1.158 6 I CB 1.700 39.788 38.000 0.148 0.000 1.315 6 I HN 0.739 nan 8.210 nan 0.000 0.451 7 G N 3.957 112.824 108.800 0.112 0.000 2.543 7 G HA2 0.199 4.053 3.960 -0.177 0.000 0.290 7 G HA3 0.199 4.053 3.960 -0.177 0.000 0.290 7 G C 0.619 175.549 174.900 0.049 0.000 1.310 7 G CA -0.449 44.689 45.100 0.064 0.000 1.025 7 G HN 0.676 nan 8.290 nan 0.000 0.502 8 K N -0.762 119.652 120.400 0.023 0.000 2.152 8 K HA -0.154 4.060 4.320 -0.177 0.000 0.206 8 K C 2.619 179.229 176.600 0.017 0.000 1.048 8 K CA 1.811 58.109 56.287 0.019 0.000 0.933 8 K CB -0.165 32.335 32.500 0.001 0.000 0.721 8 K HN 0.475 nan 8.250 nan 0.000 0.447 9 S N -0.205 115.502 115.700 0.011 0.000 2.515 9 S HA -0.006 4.357 4.470 -0.177 0.000 0.231 9 S C 1.417 176.033 174.600 0.027 0.000 0.987 9 S CA 0.612 58.820 58.200 0.013 0.000 0.936 9 S CB 0.173 63.374 63.200 0.003 0.000 0.766 9 S HN 0.238 nan 8.310 nan 0.000 0.528 10 K N 0.343 120.768 120.400 0.042 0.000 2.450 10 K HA 0.409 4.623 4.320 -0.177 0.000 0.206 10 K C 0.148 176.771 176.600 0.039 0.000 1.148 10 K CA 0.252 56.567 56.287 0.046 0.000 1.014 10 K CB 1.006 33.554 32.500 0.080 0.000 0.966 10 K HN 0.361 nan 8.250 nan 0.000 0.566 11 A N 2.128 124.974 122.820 0.044 0.000 2.362 11 A HA 0.170 4.384 4.320 -0.177 0.000 0.276 11 A C -0.441 177.162 177.584 0.032 0.000 1.153 11 A CA -0.071 51.993 52.037 0.045 0.000 0.813 11 A CB 0.441 19.476 19.000 0.058 0.000 1.081 11 A HN 0.192 nan 8.150 nan 0.000 0.507 12 Q N 1.769 121.584 119.800 0.024 0.000 2.256 12 Q HA 0.364 4.597 4.340 -0.177 0.000 0.257 12 Q C -0.833 175.180 176.000 0.022 0.000 0.936 12 Q CA -0.440 55.374 55.803 0.017 0.000 0.903 12 Q CB 0.681 29.423 28.738 0.006 0.000 1.263 12 Q HN 0.782 nan 8.270 nan 0.000 0.440 13 D N 0.770 121.183 120.400 0.022 0.000 2.945 13 D HA -0.224 4.310 4.640 -0.177 0.000 0.225 13 D C -1.062 175.261 176.300 0.039 0.000 1.158 13 D CA 1.361 55.377 54.000 0.027 0.000 0.805 13 D CB -1.277 39.536 40.800 0.022 0.000 1.098 13 D HN 0.680 nan 8.370 nan 0.000 0.426 14 A N -1.384 121.462 122.820 0.044 0.000 2.522 14 A HA 0.516 4.730 4.320 -0.177 0.000 0.291 14 A C 0.269 177.890 177.584 0.062 0.000 1.039 14 A CA -0.555 51.518 52.037 0.059 0.000 0.643 14 A CB 0.903 19.942 19.000 0.065 0.000 1.310 14 A HN -0.095 nan 8.150 nan 0.000 0.436 15 K N -0.337 120.112 120.400 0.081 0.000 2.308 15 K HA 0.521 4.734 4.320 -0.177 0.000 0.197 15 K C 0.540 177.192 176.600 0.088 0.000 1.049 15 K CA 1.221 57.551 56.287 0.072 0.000 0.991 15 K CB 0.733 33.272 32.500 0.065 0.000 0.836 15 K HN 1.031 nan 8.250 nan 0.000 0.500 16 A N 0.979 123.879 122.820 0.134 0.000 2.612 16 A HA 0.715 4.929 4.320 -0.177 0.000 0.293 16 A C -1.604 176.062 177.584 0.135 0.000 1.075 16 A CA -0.753 51.370 52.037 0.144 0.000 0.680 16 A CB 1.292 20.397 19.000 0.174 0.000 1.279 16 A HN 0.086 nan 8.150 nan 0.000 0.411 17 I N 0.679 121.314 120.570 0.109 0.000 2.692 17 I HA 0.545 4.609 4.170 -0.177 0.000 0.293 17 I C -0.727 175.415 176.117 0.040 0.000 1.200 17 I CA -0.227 61.111 61.300 0.063 0.000 1.036 17 I CB 2.378 40.425 38.000 0.079 0.000 1.258 17 I HN 0.783 nan 8.210 nan 0.000 0.421 18 M N 6.857 126.437 119.600 -0.033 0.000 2.204 18 M HA 0.686 5.060 4.480 -0.177 0.000 0.293 18 M C -2.178 174.001 176.300 -0.201 0.000 0.994 18 M CA -0.515 54.727 55.300 -0.097 0.000 0.925 18 M CB 1.960 34.524 32.600 -0.059 0.000 1.577 18 M HN 0.367 nan 8.290 nan 0.000 0.439 19 V N 4.805 124.446 119.914 -0.455 0.000 2.482 19 V HA 0.476 4.490 4.120 -0.177 0.000 0.295 19 V C -0.898 174.658 176.094 -0.897 0.000 1.026 19 V CA -0.658 61.236 62.300 -0.678 0.000 0.856 19 V CB 1.723 32.926 31.823 -1.034 0.000 1.001 19 V HN 0.959 nan 8.190 nan 0.000 0.424 20 N N 2.718 121.079 118.700 -0.565 0.000 2.284 20 N HA 0.727 5.361 4.740 -0.177 0.000 0.300 20 N C -0.183 175.054 175.510 -0.454 0.000 1.047 20 N CA -0.413 52.356 53.050 -0.467 0.000 0.821 20 N CB 2.041 40.414 38.487 -0.189 0.000 1.337 20 N HN 0.882 nan 8.380 nan 0.000 0.482 21 G N 3.240 111.787 108.800 -0.422 0.000 3.712 21 G HA2 0.303 4.157 3.960 -0.177 0.000 0.327 21 G HA3 0.303 4.157 3.960 -0.177 0.000 0.327 21 G C -2.917 171.833 174.900 -0.249 0.000 1.566 21 G CA -0.900 44.003 45.100 -0.328 0.000 0.953 21 G HN 0.379 nan 8.290 nan 0.000 0.488 22 P HA 0.202 nan 4.420 nan 0.000 0.280 22 P C -0.569 176.475 177.300 -0.426 0.000 1.244 22 P CA -0.069 62.841 63.100 -0.317 0.000 0.784 22 P CB 1.546 33.103 31.700 -0.238 0.000 0.913 23 Q N 2.388 121.911 119.800 -0.462 0.000 2.560 23 Q HA 0.292 4.526 4.340 -0.177 0.000 0.238 23 Q C -0.391 175.289 176.000 -0.534 0.000 1.079 23 Q CA -0.236 55.319 55.803 -0.412 0.000 0.866 23 Q CB 0.286 28.952 28.738 -0.121 0.000 1.153 23 Q HN 0.451 nan 8.270 nan 0.000 0.530 24 F N 0.505 120.182 119.950 -0.455 0.000 2.727 24 F HA 0.286 4.873 4.527 0.099 0.000 0.302 24 F C 1.358 176.898 175.800 -0.433 0.000 1.097 24 F CA 0.351 58.023 58.000 -0.547 0.000 1.330 24 F CB 0.747 39.063 39.000 -1.140 0.000 1.084 24 F HN 0.647 nan 8.300 nan 0.000 0.578 25 G N -0.552 107.986 108.800 -0.437 0.000 2.655 25 G HA2 -0.187 3.667 3.960 -0.177 0.000 0.680 25 G HA3 -0.187 3.667 3.960 -0.177 0.000 0.680 25 G C -1.126 173.345 174.900 -0.715 0.000 1.302 25 G CA -1.148 43.688 45.100 -0.441 0.000 0.872 25 G HN 0.093 nan 8.290 nan 0.000 0.540 26 W N -0.084 120.847 121.300 -0.615 0.000 2.532 26 W HA 0.676 5.269 4.660 -0.112 0.000 0.321 26 W C -0.776 175.203 176.519 -0.900 0.000 1.037 26 W CA -0.585 56.369 57.345 -0.651 0.000 1.220 26 W CB 1.782 30.732 29.460 -0.851 0.000 1.361 26 W HN 0.562 nan 8.180 nan 0.000 0.468 27 Y N 0.554 121.030 120.300 0.294 0.000 2.588 27 Y HA 0.620 5.051 4.550 -0.198 0.000 0.343 27 Y C -0.187 175.865 175.900 0.252 0.000 1.065 27 Y CA -1.357 56.898 58.100 0.258 0.000 1.038 27 Y CB 1.779 40.364 38.460 0.207 0.000 1.297 27 Y HN 0.369 nan 8.280 nan 0.000 0.467 28 A N 3.112 126.104 122.820 0.287 0.000 2.343 28 A HA 0.748 4.962 4.320 -0.177 0.000 0.308 28 A C -2.908 174.717 177.584 0.068 0.000 1.092 28 A CA -1.958 50.135 52.037 0.093 0.000 0.751 28 A CB 1.068 20.074 19.000 0.010 0.000 1.203 28 A HN 0.374 nan 8.150 nan 0.000 0.452 29 P HA 0.308 nan 4.420 nan 0.000 0.274 29 P C 0.305 177.603 177.300 -0.004 0.000 1.260 29 P CA -0.015 63.047 63.100 -0.065 0.000 0.793 29 P CB 0.596 32.259 31.700 -0.063 0.000 1.048 30 A N 0.334 123.134 122.820 -0.034 0.000 2.587 30 A HA -0.133 4.081 4.320 -0.177 0.000 0.233 30 A C 1.112 178.684 177.584 -0.020 0.000 1.049 30 A CA 0.139 52.187 52.037 0.018 0.000 0.754 30 A CB -0.970 18.013 19.000 -0.028 0.000 0.977 30 A HN 0.675 nan 8.150 nan 0.000 0.509 31 Y N 2.277 122.513 120.300 -0.106 0.000 2.242 31 Y HA -0.054 4.413 4.550 -0.138 0.000 0.291 31 Y C 1.769 177.415 175.900 -0.423 0.000 1.137 31 Y CA 2.125 60.028 58.100 -0.328 0.000 1.181 31 Y CB 0.009 38.322 38.460 -0.244 0.000 0.989 31 Y HN 0.786 nan 8.280 nan 0.000 0.527 32 T N -2.490 111.998 114.554 -0.111 0.000 2.952 32 T HA 0.338 4.582 4.350 -0.177 0.000 0.286 32 T C -1.490 173.185 174.700 -0.042 0.000 1.024 32 T CA -0.600 61.427 62.100 -0.123 0.000 1.029 32 T CB 1.805 70.688 68.868 0.026 0.000 1.094 32 T HN 0.120 nan 8.240 nan 0.000 0.515 33 Y N 0.079 120.281 120.300 -0.165 0.000 2.361 33 Y HA 0.589 5.030 4.550 -0.182 0.000 0.337 33 Y C 0.151 176.006 175.900 -0.075 0.000 0.965 33 Y CA -0.664 57.359 58.100 -0.128 0.000 1.091 33 Y CB 1.576 39.939 38.460 -0.161 0.000 1.182 33 Y HN 1.123 nan 8.280 nan 0.000 0.450 34 G N 5.400 113.865 108.800 -0.558 0.000 2.372 34 G HA2 0.525 4.379 3.960 -0.177 0.000 0.283 34 G HA3 0.525 4.379 3.960 -0.177 0.000 0.283 34 G C -1.695 172.957 174.900 -0.413 0.000 1.177 34 G CA -0.262 44.618 45.100 -0.367 0.000 0.842 34 G HN 0.636 nan 8.290 nan 0.000 0.503 35 I N 0.729 121.212 120.570 -0.146 0.000 2.828 35 I HA 0.706 4.770 4.170 -0.177 0.000 0.295 35 I C -0.318 175.781 176.117 -0.029 0.000 1.459 35 I CA -0.514 60.760 61.300 -0.042 0.000 1.015 35 I CB 2.081 40.144 38.000 0.104 0.000 1.345 35 I HN 0.801 nan 8.210 nan 0.000 0.449 36 G N 6.557 115.348 108.800 -0.016 0.000 2.591 36 G HA2 0.735 4.589 3.960 -0.177 0.000 0.306 36 G HA3 0.735 4.589 3.960 -0.177 0.000 0.306 36 G C -2.001 172.785 174.900 -0.192 0.000 1.334 36 G CA -0.646 44.411 45.100 -0.072 0.000 0.981 36 G HN 0.628 nan 8.290 nan 0.000 0.491 37 L N 2.105 123.045 121.223 -0.472 0.000 2.408 37 L HA 0.561 4.795 4.340 -0.177 0.000 0.268 37 L C -0.931 175.569 176.870 -0.617 0.000 0.986 37 L CA -0.991 53.632 54.840 -0.362 0.000 0.820 37 L CB 2.544 44.480 42.059 -0.206 0.000 1.303 37 L HN 0.511 nan 8.230 nan 0.000 0.411 38 H N 2.468 121.588 119.070 0.084 0.000 3.108 38 H HA 0.655 5.105 4.556 -0.176 0.000 0.301 38 H C -0.148 175.234 175.328 0.090 0.000 1.139 38 H CA -0.532 55.571 56.048 0.092 0.000 1.552 38 H CB 1.975 31.773 29.762 0.060 0.000 1.663 38 H HN 0.848 nan 8.280 nan 0.000 0.517 39 G N 0.237 109.152 108.800 0.192 0.000 2.361 39 G HA2 0.365 4.218 3.960 -0.177 0.000 0.305 39 G HA3 0.365 4.218 3.960 -0.177 0.000 0.305 39 G C -0.247 174.756 174.900 0.172 0.000 1.367 39 G CA -0.257 44.931 45.100 0.148 0.000 0.951 39 G HN 0.910 nan 8.290 nan 0.000 0.615 40 A N -1.319 121.572 122.820 0.118 0.000 2.748 40 A HA 0.352 4.566 4.320 -0.177 0.000 0.297 40 A C 2.554 180.157 177.584 0.030 0.000 1.508 40 A CA 2.282 54.385 52.037 0.109 0.000 0.799 40 A CB -1.505 17.603 19.000 0.180 0.000 1.011 40 A HN 3.218 nan 8.150 nan 0.000 0.500 41 G N -4.147 104.637 108.800 -0.027 0.000 2.176 41 G HA2 -0.262 3.592 3.960 -0.177 0.000 0.253 41 G HA3 -0.262 3.592 3.960 -0.177 0.000 0.253 41 G C -0.054 174.678 174.900 -0.280 0.000 0.979 41 G CA 0.787 45.781 45.100 -0.177 0.000 0.641 41 G HN 1.504 nan 8.290 nan 0.000 0.530 42 Y N -0.025 120.304 120.300 0.048 0.000 2.487 42 Y HA 0.656 5.100 4.550 -0.177 0.000 0.337 42 Y C 0.032 175.954 175.900 0.037 0.000 1.076 42 Y CA -1.053 57.071 58.100 0.040 0.000 1.115 42 Y CB 2.110 40.576 38.460 0.011 0.000 1.235 42 Y HN 0.027 nan 8.280 nan 0.000 0.468 43 D N 1.766 122.287 120.400 0.202 0.000 2.527 43 D HA 0.385 4.919 4.640 -0.177 0.000 0.242 43 D C -1.689 174.664 176.300 0.088 0.000 1.285 43 D CA -0.132 53.953 54.000 0.141 0.000 0.886 43 D CB 0.537 41.453 40.800 0.193 0.000 1.402 43 D HN 0.385 nan 8.370 nan 0.000 0.528 44 V N -0.448 119.418 119.914 -0.080 0.000 3.102 44 V HA 0.963 4.977 4.120 -0.177 0.000 0.312 44 V C -0.664 175.337 176.094 -0.155 0.000 1.135 44 V CA -0.519 61.761 62.300 -0.033 0.000 1.022 44 V CB 2.101 34.035 31.823 0.185 0.000 1.056 44 V HN 0.250 nan 8.190 nan 0.000 0.436 45 T N 0.661 115.108 114.554 -0.177 0.000 3.041 45 T HA 0.875 5.119 4.350 -0.177 0.000 0.321 45 T C -0.256 174.355 174.700 -0.148 0.000 1.184 45 T CA 0.611 62.616 62.100 -0.157 0.000 1.050 45 T CB 0.982 69.746 68.868 -0.172 0.000 1.159 45 T HN 2.365 nan 8.240 nan 0.000 0.469 46 G N 3.246 112.004 108.800 -0.070 0.000 2.367 46 G HA2 0.404 4.258 3.960 -0.177 0.000 0.272 46 G HA3 0.404 4.258 3.960 -0.177 0.000 0.272 46 G C -1.912 172.999 174.900 0.019 0.000 1.271 46 G CA -0.205 44.885 45.100 -0.017 0.000 0.893 46 G HN 1.195 nan 8.290 nan 0.000 0.485 47 N N -1.731 117.033 118.700 0.107 0.000 2.329 47 N HA 0.729 5.363 4.740 -0.177 0.000 0.282 47 N C -1.045 174.599 175.510 0.223 0.000 1.198 47 N CA -0.332 52.781 53.050 0.105 0.000 0.790 47 N CB 2.641 41.157 38.487 0.049 0.000 1.579 47 N HN 0.688 nan 8.380 nan 0.000 0.475 48 T N -0.008 114.615 114.554 0.114 0.000 2.916 48 T HA 0.557 4.801 4.350 -0.177 0.000 0.305 48 T C -3.019 171.561 174.700 -0.200 0.000 1.119 48 T CA -1.680 60.424 62.100 0.006 0.000 1.008 48 T CB 1.384 70.210 68.868 -0.069 0.000 1.129 48 T HN 0.414 nan 8.240 nan 0.000 0.480 49 P HA 0.291 nan 4.420 nan 0.000 0.268 49 P C -0.070 176.645 177.300 -0.975 0.000 1.204 49 P CA 0.207 62.869 63.100 -0.729 0.000 0.768 49 P CB -0.223 31.093 31.700 -0.640 0.000 0.842 50 F N 1.247 120.687 119.950 -0.851 0.000 3.105 50 F HA -0.295 4.111 4.527 -0.201 0.000 0.280 50 F C 1.242 176.730 175.800 -0.520 0.000 0.894 50 F CA 0.844 58.471 58.000 -0.622 0.000 0.992 50 F CB -2.370 36.316 39.000 -0.523 0.000 1.047 50 F HN 0.545 nan 8.300 nan 0.000 0.607 51 A N -2.062 120.543 122.820 -0.360 0.000 2.640 51 A HA -0.246 3.968 4.320 -0.177 0.000 0.300 51 A C 0.449 177.942 177.584 -0.151 0.000 1.499 51 A CA 0.899 52.778 52.037 -0.264 0.000 0.759 51 A CB -2.290 16.413 19.000 -0.495 0.000 1.048 51 A HN 0.530 nan 8.150 nan 0.000 0.450 52 Y N -1.556 118.683 120.300 -0.102 0.000 2.683 52 Y HA 0.212 4.643 4.550 -0.198 0.000 0.340 52 Y C -0.408 175.414 175.900 -0.129 0.000 1.245 52 Y CA -0.865 57.156 58.100 -0.132 0.000 1.485 52 Y CB -0.462 37.882 38.460 -0.194 0.000 1.328 52 Y HN 0.205 nan 8.280 nan 0.000 0.603 53 P HA -0.125 nan 4.420 nan 0.000 0.217 53 P C 0.418 177.671 177.300 -0.078 0.000 1.151 53 P CA 1.871 64.939 63.100 -0.052 0.000 0.849 53 P CB 0.166 31.819 31.700 -0.078 0.000 0.787 54 G N -0.465 108.309 108.800 -0.043 0.000 2.332 54 G HA2 0.449 4.303 3.960 -0.177 0.000 0.310 54 G HA3 0.449 4.303 3.960 -0.177 0.000 0.310 54 G C -0.982 173.889 174.900 -0.048 0.000 1.123 54 G CA -0.328 44.740 45.100 -0.053 0.000 0.873 54 G HN -0.067 nan 8.290 nan 0.000 0.460 55 L N 2.701 123.934 121.223 0.017 0.000 2.315 55 L HA 0.139 4.373 4.340 -0.177 0.000 0.283 55 L C 1.447 178.368 176.870 0.086 0.000 1.089 55 L CA 0.078 54.977 54.840 0.098 0.000 0.833 55 L CB 1.598 43.830 42.059 0.288 0.000 1.170 55 L HN 0.347 nan 8.230 nan 0.000 0.442 56 V N 3.374 123.131 119.914 -0.262 0.000 3.041 56 V HA -0.035 3.979 4.120 -0.177 0.000 0.260 56 V C 0.010 175.842 176.094 -0.437 0.000 1.105 56 V CA 0.979 62.961 62.300 -0.530 0.000 1.125 56 V CB -0.783 30.376 31.823 -1.107 0.000 0.730 56 V HN 0.476 nan 8.190 nan 0.000 0.479 57 F N -0.191 119.946 119.950 0.312 0.000 2.553 57 F HA 0.794 5.189 4.527 -0.220 0.000 0.335 57 F C 0.419 176.193 175.800 -0.043 0.000 1.148 57 F CA -0.501 57.579 58.000 0.133 0.000 0.963 57 F CB 1.597 40.656 39.000 0.098 0.000 1.217 57 F HN -0.000 nan 8.300 nan 0.000 0.441 58 G N 1.656 110.245 108.800 -0.352 0.000 2.320 58 G HA2 0.515 4.369 3.960 -0.177 0.000 0.296 58 G HA3 0.515 4.369 3.960 -0.177 0.000 0.296 58 G C -2.291 171.844 174.900 -1.274 0.000 1.306 58 G CA -0.795 43.980 45.100 -0.542 0.000 0.836 58 G HN 0.970 nan 8.290 nan 0.000 0.517 59 H N -2.115 116.385 119.070 -0.950 0.000 3.008 59 H HA 0.705 5.153 4.556 -0.179 0.000 0.354 59 H C -0.045 175.151 175.328 -0.219 0.000 1.252 59 H CA -0.503 55.024 56.048 -0.868 0.000 1.117 59 H CB 1.610 31.099 29.762 -0.454 0.000 1.857 59 H HN 0.515 nan 8.280 nan 0.000 0.547 60 N N 0.167 118.958 118.700 0.151 0.000 2.235 60 N HA 0.229 4.863 4.740 -0.177 0.000 0.231 60 N C 1.107 176.778 175.510 0.268 0.000 1.177 60 N CA -0.010 53.181 53.050 0.234 0.000 0.874 60 N CB 0.952 39.680 38.487 0.402 0.000 1.097 60 N HN 1.226 nan 8.380 nan 0.000 0.518 61 G N -1.044 108.039 108.800 0.471 0.000 2.225 61 G HA2 -0.312 3.542 3.960 -0.177 0.000 0.254 61 G HA3 -0.312 3.542 3.960 -0.177 0.000 0.254 61 G C 0.526 175.651 174.900 0.375 0.000 0.988 61 G CA 0.554 45.916 45.100 0.437 0.000 0.625 61 G HN 0.282 nan 8.290 nan 0.000 0.527 62 V N 0.553 120.643 119.914 0.293 0.000 2.996 62 V HA 0.477 4.491 4.120 -0.177 0.000 0.235 62 V C 1.110 177.113 176.094 -0.152 0.000 1.205 62 V CA 1.598 63.945 62.300 0.078 0.000 1.225 62 V CB 0.316 32.203 31.823 0.106 0.000 0.995 62 V HN 0.777 nan 8.190 nan 0.000 0.484 63 I N -1.288 119.318 120.570 0.060 0.000 3.002 63 I HA 0.865 4.929 4.170 -0.177 0.000 0.310 63 I C -0.528 175.734 176.117 0.241 0.000 1.087 63 I CA -0.521 60.721 61.300 -0.096 0.000 1.017 63 I CB 2.410 40.335 38.000 -0.125 0.000 1.226 63 I HN 0.126 nan 8.210 nan 0.000 0.443 64 S N 1.738 117.506 115.700 0.113 0.000 2.568 64 S HA 0.821 5.185 4.470 -0.177 0.000 0.293 64 S C -1.382 173.228 174.600 0.016 0.000 1.089 64 S CA -0.596 57.567 58.200 -0.062 0.000 0.945 64 S CB 1.262 64.428 63.200 -0.057 0.000 1.077 64 S HN 0.945 nan 8.310 nan 0.000 0.485 65 W N 0.298 121.668 121.300 0.117 0.000 2.962 65 W HA 0.930 5.478 4.660 -0.187 0.000 0.341 65 W C -0.209 176.458 176.519 0.247 0.000 1.155 65 W CA -0.868 56.584 57.345 0.178 0.000 1.165 65 W CB 0.954 30.558 29.460 0.238 0.000 1.435 65 W HN 1.015 nan 8.180 nan 0.000 0.546 66 G N 0.075 109.225 108.800 0.583 0.000 2.645 66 G HA2 0.644 4.498 3.960 -0.177 0.000 0.292 66 G HA3 0.644 4.498 3.960 -0.177 0.000 0.292 66 G C -1.789 173.547 174.900 0.726 0.000 1.415 66 G CA -1.045 44.400 45.100 0.575 0.000 0.785 66 G HN 0.613 nan 8.290 nan 0.000 0.483 67 S N -1.264 114.885 115.700 0.748 0.000 2.579 67 S HA 0.884 5.248 4.470 -0.177 0.000 0.272 67 S C -0.641 174.398 174.600 0.731 0.000 1.141 67 S CA -0.249 58.442 58.200 0.818 0.000 0.843 67 S CB 2.073 65.731 63.200 0.764 0.000 1.122 67 S HN 1.451 nan 8.310 nan 0.000 0.468 68 T N -1.039 113.955 114.554 0.734 0.000 2.916 68 T HA 0.802 5.046 4.350 -0.177 0.000 0.305 68 T C -0.444 174.538 174.700 0.470 0.000 1.119 68 T CA -0.750 61.672 62.100 0.537 0.000 1.008 68 T CB 1.396 70.581 68.868 0.528 0.000 1.129 68 T HN 0.826 nan 8.240 nan 0.000 0.480 69 A N 1.119 124.148 122.820 0.348 0.000 2.498 69 A HA 0.594 4.808 4.320 -0.177 0.000 0.239 69 A C 1.491 179.246 177.584 0.286 0.000 1.068 69 A CA 0.082 52.218 52.037 0.165 0.000 0.766 69 A CB -0.308 18.632 19.000 -0.100 0.000 1.003 69 A HN 1.375 nan 8.150 nan 0.000 0.497 70 G N 0.297 109.200 108.800 0.173 0.000 2.539 70 G HA2 0.244 4.098 3.960 -0.177 0.000 0.215 70 G HA3 0.244 4.098 3.960 -0.177 0.000 0.215 70 G C 0.352 175.683 174.900 0.718 0.000 1.141 70 G CA 0.280 45.659 45.100 0.465 0.000 0.806 70 G HN 0.814 nan 8.290 nan 0.000 0.533 71 F N 0.222 120.357 119.950 0.309 0.000 3.048 71 F HA -0.174 4.214 4.527 -0.231 0.000 0.269 71 F C 1.517 177.394 175.800 0.128 0.000 0.960 71 F CA -0.059 57.949 58.000 0.013 0.000 0.909 71 F CB -1.593 37.146 39.000 -0.436 0.000 0.837 71 F HN 0.278 nan 8.300 nan 0.000 0.768 72 G N -0.119 108.993 108.800 0.520 0.000 2.562 72 G HA2 0.381 4.235 3.960 -0.177 0.000 0.275 72 G HA3 0.381 4.235 3.960 -0.177 0.000 0.275 72 G C -0.744 174.341 174.900 0.308 0.000 1.196 72 G CA -0.375 45.063 45.100 0.563 0.000 0.908 72 G HN 0.199 nan 8.290 nan 0.000 0.524 73 D N 0.033 120.555 120.400 0.204 0.000 2.441 73 D HA 0.167 4.701 4.640 -0.177 0.000 0.221 73 D C 0.054 176.493 176.300 0.233 0.000 1.156 73 D CA -0.650 53.436 54.000 0.143 0.000 0.896 73 D CB 0.851 41.674 40.800 0.039 0.000 1.028 73 D HN 0.316 nan 8.370 nan 0.000 0.509 74 D N 2.221 122.773 120.400 0.253 0.000 2.538 74 D HA 0.091 4.625 4.640 -0.177 0.000 0.231 74 D C -0.475 175.947 176.300 0.204 0.000 1.229 74 D CA -0.404 53.716 54.000 0.199 0.000 0.828 74 D CB 0.104 40.984 40.800 0.133 0.000 1.035 74 D HN 0.046 nan 8.370 nan 0.000 0.495 75 V N 0.685 120.737 119.914 0.230 0.000 2.612 75 V HA 0.352 4.366 4.120 -0.177 0.000 0.301 75 V C -1.146 175.107 176.094 0.265 0.000 1.059 75 V CA -0.740 61.715 62.300 0.258 0.000 0.886 75 V CB 2.241 34.175 31.823 0.184 0.000 1.007 75 V HN 0.005 nan 8.190 nan 0.000 0.426 76 D N 3.310 123.914 120.400 0.341 0.000 2.493 76 D HA 0.659 5.193 4.640 -0.177 0.000 0.239 76 D C -0.737 175.588 176.300 0.042 0.000 1.049 76 D CA -0.364 53.752 54.000 0.193 0.000 1.008 76 D CB 2.887 43.856 40.800 0.283 0.000 1.398 76 D HN 0.321 nan 8.370 nan 0.000 0.513 77 I N 1.041 121.562 120.570 -0.083 0.000 2.436 77 I HA 0.303 4.367 4.170 -0.177 0.000 0.289 77 I C -0.884 175.105 176.117 -0.214 0.000 1.010 77 I CA -0.680 60.602 61.300 -0.030 0.000 1.098 77 I CB 1.084 39.110 38.000 0.044 0.000 1.266 77 I HN 0.062 nan 8.210 nan 0.000 0.434 78 F N 4.576 124.461 119.950 -0.107 0.000 2.415 78 F HA 0.514 4.934 4.527 -0.179 0.000 0.348 78 F C 0.683 176.427 175.800 -0.093 0.000 1.119 78 F CA -0.657 57.223 58.000 -0.200 0.000 1.069 78 F CB 1.598 40.264 39.000 -0.557 0.000 1.124 78 F HN 0.416 nan 8.300 nan 0.000 0.472 79 A N 4.060 126.886 122.820 0.011 0.000 2.415 79 A HA 0.359 4.573 4.320 -0.177 0.000 0.309 79 A C 0.078 177.591 177.584 -0.118 0.000 1.356 79 A CA -0.646 51.248 52.037 -0.238 0.000 0.998 79 A CB -0.321 18.540 19.000 -0.231 0.000 1.145 79 A HN 0.616 nan 8.150 nan 0.000 0.545 80 E N 1.251 121.372 120.200 -0.132 0.000 2.343 80 E HA 0.224 4.468 4.350 -0.177 0.000 0.269 80 E C -0.019 176.570 176.600 -0.017 0.000 1.047 80 E CA -0.393 56.000 56.400 -0.012 0.000 0.874 80 E CB 1.265 30.926 29.700 -0.065 0.000 1.033 80 E HN 0.617 nan 8.360 nan 0.000 0.409 81 R N 2.610 123.156 120.500 0.077 0.000 2.229 81 R HA 0.370 4.604 4.340 -0.177 0.000 0.332 81 R C -0.772 175.667 176.300 0.231 0.000 0.989 81 R CA -0.228 55.929 56.100 0.095 0.000 0.842 81 R CB 0.144 30.476 30.300 0.053 0.000 1.119 81 R HN 0.402 nan 8.270 nan 0.000 0.456 82 L N 2.395 123.752 121.223 0.223 0.000 2.304 82 L HA 0.692 4.926 4.340 -0.177 0.000 0.268 82 L C -0.251 176.770 176.870 0.250 0.000 1.010 82 L CA -1.162 53.845 54.840 0.278 0.000 0.813 82 L CB 1.999 44.116 42.059 0.096 0.000 1.315 82 L HN 0.829 nan 8.230 nan 0.000 0.445 83 S N -1.015 114.741 115.700 0.092 0.000 2.536 83 S HA 0.572 4.936 4.470 -0.177 0.000 0.271 83 S C 0.187 174.720 174.600 -0.111 0.000 1.134 83 S CA -0.154 58.009 58.200 -0.062 0.000 0.897 83 S CB 1.793 64.836 63.200 -0.262 0.000 1.094 83 S HN 0.761 nan 8.310 nan 0.000 0.473 84 A N 1.576 124.346 122.820 -0.084 0.000 2.076 84 A HA -0.001 4.213 4.320 -0.177 0.000 0.220 84 A C 1.691 179.211 177.584 -0.105 0.000 1.160 84 A CA 1.765 53.757 52.037 -0.075 0.000 0.653 84 A CB -0.777 18.192 19.000 -0.051 0.000 0.801 84 A HN 0.837 nan 8.150 nan 0.000 0.455 85 E N -0.514 119.585 120.200 -0.167 0.000 2.318 85 E HA 0.080 4.324 4.350 -0.177 0.000 0.193 85 E C 0.242 176.699 176.600 -0.238 0.000 0.998 85 E CA 0.757 57.040 56.400 -0.194 0.000 0.859 85 E CB 0.174 29.733 29.700 -0.234 0.000 0.812 85 E HN 0.524 nan 8.360 nan 0.000 0.492 86 K N 0.730 120.958 120.400 -0.287 0.000 2.762 86 K HA 0.263 4.477 4.320 -0.177 0.000 0.180 86 K C -2.698 173.900 176.600 -0.004 0.000 1.067 86 K CA -1.778 54.351 56.287 -0.264 0.000 0.973 86 K CB 1.584 33.732 32.500 -0.586 0.000 1.290 86 K HN -0.090 nan 8.250 nan 0.000 0.604 87 P HA -0.023 nan 4.420 nan 0.000 0.264 87 P C 0.743 178.109 177.300 0.110 0.000 1.193 87 P CA 0.796 63.909 63.100 0.022 0.000 0.763 87 P CB 0.811 32.521 31.700 0.016 0.000 0.810 88 G N 0.819 109.578 108.800 -0.068 0.000 2.136 88 G HA2 -0.247 3.607 3.960 -0.177 0.000 0.242 88 G HA3 -0.247 3.607 3.960 -0.177 0.000 0.242 88 G C -0.421 174.487 174.900 0.014 0.000 0.989 88 G CA -0.238 44.791 45.100 -0.119 0.000 0.682 88 G HN 0.445 nan 8.290 nan 0.000 0.522 89 Y N -0.807 119.559 120.300 0.111 0.000 2.602 89 Y HA 0.727 5.171 4.550 -0.176 0.000 0.342 89 Y C 0.115 176.285 175.900 0.450 0.000 1.029 89 Y CA -1.116 57.143 58.100 0.265 0.000 1.080 89 Y CB 1.800 40.386 38.460 0.210 0.000 1.284 89 Y HN 0.482 nan 8.280 nan 0.000 0.485 90 Y N -0.211 120.366 120.300 0.461 0.000 2.544 90 Y HA 0.613 5.058 4.550 -0.176 0.000 0.342 90 Y C -1.940 173.966 175.900 0.011 0.000 1.062 90 Y CA -1.916 56.353 58.100 0.283 0.000 1.023 90 Y CB 0.577 39.081 38.460 0.072 0.000 1.308 90 Y HN 0.482 nan 8.280 nan 0.000 0.457 91 L N 4.887 125.838 121.223 -0.453 0.000 2.313 91 L HA 0.395 4.629 4.340 -0.177 0.000 0.282 91 L C -0.830 175.853 176.870 -0.311 0.000 1.092 91 L CA 0.399 54.728 54.840 -0.852 0.000 0.831 91 L CB -0.183 41.211 42.059 -1.109 0.000 1.159 91 L HN 0.898 nan 8.230 nan 0.000 0.442 92 H N 5.833 124.633 119.070 -0.450 0.000 3.108 92 H HA 0.239 4.689 4.556 -0.176 0.000 0.329 92 H C -0.315 174.882 175.328 -0.217 0.000 0.978 92 H CA -0.386 55.511 56.048 -0.253 0.000 1.413 92 H CB 0.597 30.202 29.762 -0.261 0.000 1.670 92 H HN 0.874 nan 8.280 nan 0.000 0.512 93 N N 3.320 121.753 118.700 -0.445 0.000 2.756 93 N HA -0.208 4.426 4.740 -0.177 0.000 0.248 93 N C 0.806 176.161 175.510 -0.258 0.000 1.062 93 N CA 0.678 53.495 53.050 -0.389 0.000 0.696 93 N CB -0.828 37.352 38.487 -0.511 0.000 0.946 93 N HN 1.049 nan 8.380 nan 0.000 0.548 94 G N -0.774 107.881 108.800 -0.241 0.000 2.148 94 G HA2 -0.345 3.509 3.960 -0.177 0.000 0.254 94 G HA3 -0.345 3.509 3.960 -0.177 0.000 0.254 94 G C -0.088 174.676 174.900 -0.227 0.000 0.981 94 G CA 1.046 46.022 45.100 -0.207 0.000 0.670 94 G HN 0.495 nan 8.290 nan 0.000 0.528 95 K N -1.602 118.618 120.400 -0.300 0.000 2.477 95 K HA 0.501 4.714 4.320 -0.177 0.000 0.255 95 K C -1.144 175.245 176.600 -0.352 0.000 0.952 95 K CA -0.996 55.153 56.287 -0.231 0.000 0.826 95 K CB 1.496 33.924 32.500 -0.121 0.000 1.331 95 K HN 0.099 nan 8.250 nan 0.000 0.437 96 W N 2.076 123.337 121.300 -0.066 0.000 2.342 96 W HA 0.347 4.901 4.660 -0.177 0.000 0.310 96 W C -0.447 176.094 176.519 0.037 0.000 1.128 96 W CA -0.547 56.773 57.345 -0.042 0.000 1.322 96 W CB 0.972 30.387 29.460 -0.076 0.000 1.251 96 W HN 0.038 nan 8.180 nan 0.000 0.439 97 V N 4.448 124.356 119.914 -0.010 0.000 2.435 97 V HA 0.229 4.243 4.120 -0.177 0.000 0.290 97 V C 0.198 176.244 176.094 -0.080 0.000 1.030 97 V CA -1.459 60.762 62.300 -0.132 0.000 0.881 97 V CB 1.444 32.956 31.823 -0.519 0.000 0.983 97 V HN 0.309 nan 8.190 nan 0.000 0.445 98 K N 5.095 125.406 120.400 -0.148 0.000 2.368 98 K HA 0.332 4.545 4.320 -0.177 0.000 0.282 98 K C -0.014 176.548 176.600 -0.064 0.000 1.035 98 K CA 0.132 56.085 56.287 -0.556 0.000 0.973 98 K CB 0.466 32.603 32.500 -0.604 0.000 0.957 98 K HN 0.611 nan 8.250 nan 0.000 0.474 99 M N 4.171 123.799 119.600 0.046 0.000 2.240 99 M HA 0.126 4.500 4.480 -0.177 0.000 0.333 99 M C -0.017 176.352 176.300 0.115 0.000 1.110 99 M CA -0.261 55.156 55.300 0.194 0.000 1.173 99 M CB 0.477 33.242 32.600 0.275 0.000 1.458 99 M HN 0.435 nan 8.290 nan 0.000 0.458 100 L N 1.712 122.980 121.223 0.074 0.000 2.397 100 L HA 0.326 4.560 4.340 -0.177 0.000 0.271 100 L C 0.244 177.098 176.870 -0.027 0.000 1.148 100 L CA -0.129 54.712 54.840 0.001 0.000 0.825 100 L CB 0.918 42.958 42.059 -0.032 0.000 1.117 100 L HN 0.869 nan 8.230 nan 0.000 0.456 101 S N 3.002 118.598 115.700 -0.174 0.000 2.550 101 S HA 0.814 5.177 4.470 -0.177 0.000 0.270 101 S C -0.983 173.387 174.600 -0.384 0.000 1.145 101 S CA -1.099 56.834 58.200 -0.444 0.000 0.852 101 S CB 2.638 65.305 63.200 -0.889 0.000 1.119 101 S HN 0.779 nan 8.310 nan 0.000 0.465 102 R N 0.558 120.786 120.500 -0.453 0.000 2.707 102 R HA 0.632 4.866 4.340 -0.177 0.000 0.272 102 R C -1.534 174.520 176.300 -0.410 0.000 1.011 102 R CA -0.876 55.018 56.100 -0.344 0.000 0.893 102 R CB 1.279 31.428 30.300 -0.251 0.000 1.233 102 R HN 0.587 nan 8.270 nan 0.000 0.464 103 E N 1.715 121.724 120.200 -0.319 0.000 2.197 103 E HA 0.229 4.473 4.350 -0.177 0.000 0.281 103 E C -0.709 175.706 176.600 -0.308 0.000 0.995 103 E CA -0.551 55.660 56.400 -0.314 0.000 0.808 103 E CB 1.789 31.368 29.700 -0.202 0.000 1.093 103 E HN 0.402 nan 8.360 nan 0.000 0.394 104 E N 1.211 121.162 120.200 -0.415 0.000 2.288 104 E HA 0.422 4.666 4.350 -0.177 0.000 0.268 104 E C -0.915 175.636 176.600 -0.081 0.000 0.885 104 E CA -0.684 55.536 56.400 -0.300 0.000 0.767 104 E CB 2.331 31.737 29.700 -0.490 0.000 1.220 104 E HN 0.211 nan 8.360 nan 0.000 0.427 105 T N 2.126 116.694 114.554 0.023 0.000 2.847 105 T HA 0.461 4.705 4.350 -0.177 0.000 0.291 105 T C 0.124 174.887 174.700 0.103 0.000 0.998 105 T CA -0.482 61.669 62.100 0.084 0.000 0.967 105 T CB 0.371 69.257 68.868 0.030 0.000 0.954 105 T HN 0.214 nan 8.240 nan 0.000 0.441 106 I N 3.410 124.062 120.570 0.136 0.000 2.308 106 I HA 0.177 4.241 4.170 -0.177 0.000 0.293 106 I C 1.028 177.168 176.117 0.038 0.000 1.078 106 I CA -0.011 61.335 61.300 0.077 0.000 1.292 106 I CB 0.693 38.721 38.000 0.046 0.000 1.423 106 I HN 0.488 nan 8.210 nan 0.000 0.493 107 T N 6.036 120.604 114.554 0.024 0.000 2.907 107 T HA 0.414 4.658 4.350 -0.177 0.000 0.298 107 T C -0.074 174.629 174.700 0.004 0.000 1.017 107 T CA -0.269 61.839 62.100 0.012 0.000 1.118 107 T CB 0.876 69.748 68.868 0.006 0.000 0.948 107 T HN 0.238 nan 8.240 nan 0.000 0.531 108 V N 3.363 123.278 119.914 0.002 0.000 2.577 108 V HA 0.412 4.426 4.120 -0.177 0.000 0.303 108 V C -0.048 176.045 176.094 -0.001 0.000 1.042 108 V CA -1.284 61.015 62.300 -0.002 0.000 0.872 108 V CB 1.823 33.645 31.823 -0.003 0.000 0.998 108 V HN 0.689 nan 8.190 nan 0.000 0.423 109 K N 4.192 124.591 120.400 -0.003 0.000 2.447 109 K HA 0.150 4.363 4.320 -0.177 0.000 0.281 109 K C 0.787 177.387 176.600 -0.000 0.000 1.031 109 K CA 0.673 56.959 56.287 -0.002 0.000 1.019 109 K CB -0.140 32.359 32.500 -0.002 0.000 0.918 109 K HN 0.692 nan 8.250 nan 0.000 0.476 110 N N 1.561 120.261 118.700 0.001 0.000 2.721 110 N HA -0.193 4.441 4.740 -0.177 0.000 0.249 110 N C -0.335 175.176 175.510 0.002 0.000 1.072 110 N CA 1.448 54.499 53.050 0.002 0.000 0.710 110 N CB -1.357 37.131 38.487 0.002 0.000 0.993 110 N HN 0.738 nan 8.380 nan 0.000 0.547 111 G N -1.306 107.495 108.800 0.002 0.000 2.687 111 G HA2 0.555 4.409 3.960 -0.177 0.000 0.291 111 G HA3 0.555 4.409 3.960 -0.177 0.000 0.291 111 G C -1.412 173.490 174.900 0.003 0.000 1.420 111 G CA -0.668 44.433 45.100 0.002 0.000 0.796 111 G HN 0.154 nan 8.290 nan 0.000 0.485 112 Q N -0.343 119.459 119.800 0.004 0.000 2.259 112 Q HA 0.625 4.859 4.340 -0.177 0.000 0.246 112 Q C 0.209 176.215 176.000 0.009 0.000 0.920 112 Q CA -0.562 55.245 55.803 0.007 0.000 0.895 112 Q CB 1.384 30.127 28.738 0.008 0.000 1.220 112 Q HN 0.796 nan 8.270 nan 0.000 0.439 113 A N 3.632 126.460 122.820 0.013 0.000 2.354 113 A HA 0.295 4.509 4.320 -0.177 0.000 0.269 113 A C -0.813 176.788 177.584 0.029 0.000 1.109 113 A CA -0.241 51.808 52.037 0.020 0.000 0.800 113 A CB 0.448 19.459 19.000 0.020 0.000 1.045 113 A HN 0.809 nan 8.150 nan 0.000 0.489 114 E N 1.010 121.235 120.200 0.041 0.000 2.210 114 E HA 0.438 4.682 4.350 -0.177 0.000 0.266 114 E C -1.039 175.637 176.600 0.126 0.000 0.883 114 E CA -0.562 55.875 56.400 0.060 0.000 0.761 114 E CB 2.050 31.767 29.700 0.028 0.000 1.156 114 E HN 0.556 nan 8.360 nan 0.000 0.412 115 T N 2.974 117.607 114.554 0.132 0.000 2.824 115 T HA 0.588 4.831 4.350 -0.177 0.000 0.280 115 T C -0.912 173.941 174.700 0.255 0.000 0.995 115 T CA -0.512 61.685 62.100 0.161 0.000 1.009 115 T CB 0.229 69.135 68.868 0.064 0.000 0.955 115 T HN 0.399 nan 8.240 nan 0.000 0.452 116 F N -0.357 119.581 119.950 -0.020 0.000 2.668 116 F HA 0.741 5.161 4.527 -0.178 0.000 0.309 116 F C -0.832 174.930 175.800 -0.062 0.000 1.117 116 F CA -1.073 56.919 58.000 -0.014 0.000 0.951 116 F CB 0.697 39.701 39.000 0.007 0.000 1.323 116 F HN 0.353 nan 8.300 nan 0.000 0.451 117 T N 2.246 116.668 114.554 -0.220 0.000 2.859 117 T HA 0.685 4.929 4.350 -0.177 0.000 0.281 117 T C -0.872 173.538 174.700 -0.483 0.000 1.005 117 T CA -0.636 61.175 62.100 -0.481 0.000 1.025 117 T CB 1.803 70.383 68.868 -0.480 0.000 0.977 117 T HN 0.586 nan 8.240 nan 0.000 0.458 118 V N 2.620 122.159 119.914 -0.626 0.000 2.495 118 V HA 0.515 4.529 4.120 -0.177 0.000 0.298 118 V C -1.105 174.708 176.094 -0.467 0.000 1.031 118 V CA -0.959 61.127 62.300 -0.356 0.000 0.871 118 V CB 1.333 33.003 31.823 -0.255 0.000 0.988 118 V HN 0.857 nan 8.190 nan 0.000 0.432 119 W N 3.684 124.960 121.300 -0.040 0.000 2.627 119 W HA 0.830 5.383 4.660 -0.178 0.000 0.339 119 W C 0.111 176.586 176.519 -0.073 0.000 1.058 119 W CA -0.628 56.684 57.345 -0.055 0.000 1.223 119 W CB 1.490 30.927 29.460 -0.039 0.000 1.389 119 W HN 0.357 nan 8.180 nan 0.000 0.541 120 R N 1.066 121.649 120.500 0.139 0.000 2.626 120 R HA 0.574 4.808 4.340 -0.177 0.000 0.274 120 R C -0.487 175.757 176.300 -0.093 0.000 1.031 120 R CA -0.361 55.739 56.100 -0.001 0.000 0.898 120 R CB 1.893 32.174 30.300 -0.032 0.000 1.222 120 R HN 0.635 nan 8.270 nan 0.000 0.455 121 T N -1.303 113.112 114.554 -0.231 0.000 2.841 121 T HA 0.181 4.425 4.350 -0.177 0.000 0.276 121 T C 0.860 175.363 174.700 -0.328 0.000 1.003 121 T CA -0.567 61.268 62.100 -0.441 0.000 0.995 121 T CB 1.221 69.540 68.868 -0.915 0.000 1.260 121 T HN 0.262 nan 8.240 nan 0.000 0.581 122 V N 0.373 120.053 119.914 -0.389 0.000 2.867 122 V HA -0.116 3.898 4.120 -0.177 0.000 0.260 122 V C 1.878 177.694 176.094 -0.464 0.000 1.099 122 V CA 1.815 63.872 62.300 -0.405 0.000 1.122 122 V CB -1.373 30.139 31.823 -0.518 0.000 0.708 122 V HN 0.946 nan 8.190 nan 0.000 0.490 123 H N -0.557 118.241 119.070 -0.452 0.000 2.562 123 H HA 0.498 4.948 4.556 -0.177 0.000 0.267 123 H C 0.950 176.073 175.328 -0.342 0.000 0.959 123 H CA 0.245 55.964 56.048 -0.548 0.000 1.204 123 H CB 0.519 29.854 29.762 -0.712 0.000 1.430 123 H HN 0.611 nan 8.280 nan 0.000 0.545 124 G N 0.034 108.745 108.800 -0.149 0.000 2.369 124 G HA2 -0.138 3.716 3.960 -0.177 0.000 0.307 124 G HA3 -0.138 3.716 3.960 -0.177 0.000 0.307 124 G C -1.599 173.258 174.900 -0.072 0.000 1.327 124 G CA -1.150 43.885 45.100 -0.108 0.000 0.963 124 G HN 0.265 nan 8.290 nan 0.000 0.590 125 N N -0.207 118.473 118.700 -0.034 0.000 2.508 125 N HA 0.417 5.051 4.740 -0.177 0.000 0.264 125 N C 0.537 176.073 175.510 0.044 0.000 1.216 125 N CA -0.409 52.647 53.050 0.011 0.000 0.943 125 N CB 1.030 39.536 38.487 0.032 0.000 1.113 125 N HN 0.412 nan 8.380 nan 0.000 0.447 126 I N 2.105 122.723 120.570 0.081 0.000 2.529 126 I HA 0.046 4.110 4.170 -0.177 0.000 0.284 126 I C 0.364 176.562 176.117 0.134 0.000 1.082 126 I CA -0.228 61.133 61.300 0.101 0.000 1.406 126 I CB 0.394 38.463 38.000 0.114 0.000 1.405 126 I HN 0.367 nan 8.210 nan 0.000 0.548 127 L N 6.025 127.333 121.223 0.141 0.000 2.367 127 L HA 0.110 4.344 4.340 -0.177 0.000 0.275 127 L C 1.406 178.363 176.870 0.145 0.000 1.129 127 L CA -0.149 54.776 54.840 0.140 0.000 0.839 127 L CB 0.568 42.710 42.059 0.139 0.000 1.133 127 L HN 0.583 nan 8.230 nan 0.000 0.453 128 Q N 1.557 121.439 119.800 0.136 0.000 2.431 128 Q HA 0.051 4.285 4.340 -0.177 0.000 0.210 128 Q C -0.161 175.904 176.000 0.109 0.000 0.958 128 Q CA 0.356 56.238 55.803 0.133 0.000 0.957 128 Q CB 0.136 28.953 28.738 0.131 0.000 1.007 128 Q HN 0.684 nan 8.270 nan 0.000 0.511 129 T N -0.074 114.543 114.554 0.106 0.000 2.927 129 T HA 0.140 4.384 4.350 -0.177 0.000 0.286 129 T C -0.441 174.326 174.700 0.111 0.000 1.040 129 T CA -0.632 61.520 62.100 0.087 0.000 1.010 129 T CB 1.160 70.064 68.868 0.060 0.000 1.177 129 T HN 0.185 nan 8.240 nan 0.000 0.546 130 D N 0.406 120.861 120.400 0.092 0.000 2.708 130 D HA -0.150 4.384 4.640 -0.177 0.000 0.236 130 D C -0.127 176.316 176.300 0.238 0.000 1.146 130 D CA 0.652 54.729 54.000 0.128 0.000 0.662 130 D CB -0.599 40.191 40.800 -0.016 0.000 1.059 130 D HN 0.409 nan 8.370 nan 0.000 0.428 131 Q N 0.018 119.909 119.800 0.153 0.000 2.271 131 Q HA 0.565 4.799 4.340 -0.177 0.000 0.258 131 Q C -0.550 175.500 176.000 0.082 0.000 0.936 131 Q CA 0.078 55.953 55.803 0.120 0.000 0.909 131 Q CB 1.752 30.542 28.738 0.086 0.000 1.253 131 Q HN 0.074 nan 8.270 nan 0.000 0.440 132 T N 1.334 115.923 114.554 0.057 0.000 2.865 132 T HA 0.274 4.518 4.350 -0.177 0.000 0.294 132 T C 0.578 175.285 174.700 0.012 0.000 1.119 132 T CA -0.448 61.676 62.100 0.039 0.000 1.007 132 T CB 1.573 70.471 68.868 0.050 0.000 1.225 132 T HN 0.594 nan 8.240 nan 0.000 0.515 133 T N 2.013 116.574 114.554 0.011 0.000 2.915 133 T HA -0.109 4.135 4.350 -0.177 0.000 0.269 133 T C 2.019 176.722 174.700 0.004 0.000 1.071 133 T CA 1.190 63.290 62.100 0.000 0.000 1.132 133 T CB 0.000 68.870 68.868 0.003 0.000 0.878 133 T HN 0.514 nan 8.240 nan 0.000 0.479 134 Q N 0.508 120.317 119.800 0.014 0.000 2.250 134 Q HA 0.132 4.366 4.340 -0.177 0.000 0.200 134 Q C 0.609 176.614 176.000 0.008 0.000 0.941 134 Q CA 0.662 56.481 55.803 0.026 0.000 0.872 134 Q CB -0.186 28.571 28.738 0.031 0.000 0.965 134 Q HN 0.318 nan 8.270 nan 0.000 0.480 135 T N 0.744 115.279 114.554 -0.031 0.000 2.900 135 T HA 0.786 5.030 4.350 -0.177 0.000 0.295 135 T C -1.229 173.383 174.700 -0.148 0.000 1.044 135 T CA -0.329 61.698 62.100 -0.121 0.000 0.995 135 T CB 2.002 70.757 68.868 -0.188 0.000 1.072 135 T HN 0.344 nan 8.240 nan 0.000 0.473 136 A N 1.680 124.354 122.820 -0.244 0.000 2.549 136 A HA 0.786 5.000 4.320 -0.177 0.000 0.297 136 A C -2.106 175.316 177.584 -0.269 0.000 1.061 136 A CA -0.790 51.154 52.037 -0.155 0.000 0.690 136 A CB 1.148 20.091 19.000 -0.095 0.000 1.287 136 A HN 0.770 nan 8.150 nan 0.000 0.402 137 Y N 0.418 120.727 120.300 0.015 0.000 2.360 137 Y HA 0.625 5.069 4.550 -0.176 0.000 0.337 137 Y C 0.629 176.544 175.900 0.024 0.000 1.039 137 Y CA -0.079 58.036 58.100 0.025 0.000 1.109 137 Y CB 2.225 40.703 38.460 0.030 0.000 1.201 137 Y HN 0.906 nan 8.280 nan 0.000 0.458 138 A N 3.511 126.432 122.820 0.168 0.000 2.331 138 A HA 0.601 4.815 4.320 -0.177 0.000 0.320 138 A C -0.924 176.736 177.584 0.127 0.000 1.138 138 A CA -1.018 51.080 52.037 0.100 0.000 0.790 138 A CB 0.957 19.980 19.000 0.038 0.000 1.206 138 A HN 0.731 nan 8.150 nan 0.000 0.470 139 K N 1.822 122.267 120.400 0.076 0.000 2.264 139 K HA 0.416 4.630 4.320 -0.177 0.000 0.277 139 K C -0.528 176.073 176.600 0.002 0.000 1.067 139 K CA -0.002 56.322 56.287 0.061 0.000 0.900 139 K CB 0.747 33.279 32.500 0.053 0.000 1.124 139 K HN 0.543 nan 8.250 nan 0.000 0.469 140 S N 4.045 119.761 115.700 0.026 0.000 2.422 140 S HA 0.406 4.770 4.470 -0.177 0.000 0.308 140 S C -0.864 173.751 174.600 0.024 0.000 1.097 140 S CA -0.855 57.297 58.200 -0.081 0.000 1.099 140 S CB 0.376 63.438 63.200 -0.231 0.000 0.976 140 S HN 0.583 nan 8.310 nan 0.000 0.471 141 R N 2.784 123.199 120.500 -0.141 0.000 2.393 141 R HA 0.541 4.775 4.340 -0.177 0.000 0.310 141 R C 1.032 177.278 176.300 -0.089 0.000 0.968 141 R CA -0.403 55.506 56.100 -0.318 0.000 0.867 141 R CB 1.026 30.537 30.300 -1.316 0.000 1.124 141 R HN 0.631 nan 8.270 nan 0.000 0.450 142 A N 3.697 126.563 122.820 0.077 0.000 2.125 142 A HA -0.101 4.112 4.320 -0.177 0.000 0.219 142 A C 0.945 178.542 177.584 0.022 0.000 1.156 142 A CA 0.720 52.793 52.037 0.060 0.000 0.671 142 A CB -0.445 18.439 19.000 -0.192 0.000 0.794 142 A HN 0.953 nan 8.150 nan 0.000 0.459 143 W N -0.395 120.906 121.300 0.002 0.000 3.290 143 W HA 0.251 4.817 4.660 -0.157 0.000 0.287 143 W C -0.404 176.113 176.519 -0.002 0.000 1.288 143 W CA -0.412 56.905 57.345 -0.046 0.000 1.725 143 W CB -1.217 28.192 29.460 -0.084 0.000 1.103 143 W HN 0.340 nan 8.180 nan 0.000 0.670 144 D N 1.217 121.522 120.400 -0.158 0.000 2.487 144 D HA 0.261 4.795 4.640 -0.177 0.000 0.243 144 D C 1.616 177.921 176.300 0.009 0.000 1.154 144 D CA 2.785 56.697 54.000 -0.146 0.000 0.876 144 D CB 0.462 41.139 40.800 -0.205 0.000 1.161 144 D HN 0.285 nan 8.370 nan 0.000 0.478 145 G N 3.602 112.430 108.800 0.047 0.000 2.179 145 G HA2 -0.330 3.524 3.960 -0.177 0.000 0.260 145 G HA3 -0.330 3.524 3.960 -0.177 0.000 0.260 145 G C 0.762 175.700 174.900 0.064 0.000 0.977 145 G CA 0.496 45.623 45.100 0.045 0.000 0.641 145 G HN 0.587 nan 8.290 nan 0.000 0.533 146 K N -0.192 120.277 120.400 0.114 0.000 2.506 146 K HA 0.328 4.542 4.320 -0.177 0.000 0.204 146 K C 1.400 178.051 176.600 0.085 0.000 1.045 146 K CA 0.149 56.483 56.287 0.079 0.000 1.074 146 K CB 0.535 33.068 32.500 0.054 0.000 0.842 146 K HN 0.298 nan 8.250 nan 0.000 0.514 147 E N 0.698 120.978 120.200 0.134 0.000 2.058 147 E HA -0.171 4.073 4.350 -0.177 0.000 0.194 147 E C 1.721 178.321 176.600 -0.001 0.000 0.997 147 E CA 1.387 57.831 56.400 0.073 0.000 0.801 147 E CB -0.048 29.719 29.700 0.112 0.000 0.746 147 E HN -0.007 nan 8.360 nan 0.000 0.450 148 V N 0.768 120.685 119.914 0.006 0.000 2.548 148 V HA -0.177 3.837 4.120 -0.177 0.000 0.249 148 V C 2.150 178.231 176.094 -0.022 0.000 1.055 148 V CA 1.521 63.810 62.300 -0.017 0.000 1.065 148 V CB -0.682 31.135 31.823 -0.009 0.000 0.681 148 V HN 0.346 nan 8.190 nan 0.000 0.462 149 A N -0.086 122.724 122.820 -0.017 0.000 1.972 149 A HA -0.186 4.028 4.320 -0.177 0.000 0.219 149 A C 2.453 180.006 177.584 -0.051 0.000 1.169 149 A CA 2.177 54.196 52.037 -0.030 0.000 0.635 149 A CB -0.522 18.455 19.000 -0.039 0.000 0.810 149 A HN 0.529 nan 8.150 nan 0.000 0.446 150 S N -0.505 115.162 115.700 -0.054 0.000 2.387 150 S HA -0.050 4.314 4.470 -0.177 0.000 0.226 150 S C 1.844 176.476 174.600 0.052 0.000 1.026 150 S CA 1.036 59.199 58.200 -0.062 0.000 0.972 150 S CB -0.412 62.734 63.200 -0.091 0.000 0.814 150 S HN 0.582 nan 8.310 nan 0.000 0.477 151 L N 1.492 122.723 121.223 0.013 0.000 2.017 151 L HA -0.084 4.150 4.340 -0.177 0.000 0.208 151 L C 1.938 178.809 176.870 0.001 0.000 1.073 151 L CA 1.256 56.096 54.840 0.000 0.000 0.745 151 L CB -0.288 41.714 42.059 -0.095 0.000 0.894 151 L HN 0.236 nan 8.230 nan 0.000 0.432 152 L N 0.139 121.328 121.223 -0.057 0.000 2.046 152 L HA -0.167 4.067 4.340 -0.177 0.000 0.208 152 L C 2.947 179.738 176.870 -0.131 0.000 1.077 152 L CA 1.914 56.654 54.840 -0.167 0.000 0.747 152 L CB -2.006 39.990 42.059 -0.106 0.000 0.896 152 L HN 0.395 nan 8.230 nan 0.000 0.432 153 A N -1.403 121.411 122.820 -0.009 0.000 1.933 153 A HA -0.247 3.967 4.320 -0.177 0.000 0.218 153 A C 2.105 179.773 177.584 0.139 0.000 1.175 153 A CA 1.156 53.207 52.037 0.024 0.000 0.628 153 A CB -0.827 18.104 19.000 -0.115 0.000 0.814 153 A HN 0.550 nan 8.150 nan 0.000 0.444 154 W N 0.856 122.177 121.300 0.035 0.000 2.595 154 W HA -0.005 4.534 4.660 -0.201 0.000 0.257 154 W C 1.601 178.017 176.519 -0.172 0.000 1.267 154 W CA 1.616 58.961 57.345 -0.000 0.000 1.300 154 W CB -0.498 28.970 29.460 0.014 0.000 1.120 154 W HN 0.395 nan 8.180 nan 0.000 0.618 155 T N -2.070 112.501 114.554 0.027 0.000 2.983 155 T HA -0.069 4.175 4.350 -0.177 0.000 0.250 155 T C 1.244 175.963 174.700 0.031 0.000 1.037 155 T CA 1.173 63.226 62.100 -0.079 0.000 1.142 155 T CB -0.306 68.434 68.868 -0.213 0.000 0.876 155 T HN 0.175 nan 8.240 nan 0.000 0.455 156 H N 1.647 120.771 119.070 0.091 0.000 2.428 156 H HA -0.057 4.394 4.556 -0.175 0.000 0.296 156 H C 2.538 177.848 175.328 -0.029 0.000 1.062 156 H CA 1.168 57.253 56.048 0.062 0.000 1.350 156 H CB 0.006 29.772 29.762 0.006 0.000 1.403 156 H HN 0.425 nan 8.280 nan 0.000 0.533 157 Q N 0.790 120.595 119.800 0.009 0.000 2.248 157 Q HA -0.186 4.048 4.340 -0.177 0.000 0.208 157 Q C 1.734 177.582 176.000 -0.253 0.000 0.984 157 Q CA 1.786 57.511 55.803 -0.131 0.000 0.875 157 Q CB -0.429 28.090 28.738 -0.365 0.000 0.910 157 Q HN 0.495 nan 8.270 nan 0.000 0.433 158 M N 0.027 119.405 119.600 -0.371 0.000 2.460 158 M HA -0.043 4.331 4.480 -0.177 0.000 0.263 158 M C 1.317 177.609 176.300 -0.015 0.000 1.071 158 M CA 1.310 56.290 55.300 -0.534 0.000 1.096 158 M CB -0.031 32.453 32.600 -0.193 0.000 1.408 158 M HN 0.192 nan 8.290 nan 0.000 0.463 159 K N 0.356 120.775 120.400 0.031 0.000 2.426 159 K HA 0.236 4.450 4.320 -0.177 0.000 0.193 159 K C 0.582 177.227 176.600 0.075 0.000 1.028 159 K CA -0.238 56.058 56.287 0.015 0.000 1.047 159 K CB 0.216 32.636 32.500 -0.133 0.000 0.821 159 K HN 0.189 nan 8.250 nan 0.000 0.513 160 A N 1.484 124.385 122.820 0.135 0.000 2.445 160 A HA 0.085 4.299 4.320 -0.177 0.000 0.242 160 A C 0.585 178.308 177.584 0.232 0.000 1.075 160 A CA 0.164 52.321 52.037 0.200 0.000 0.777 160 A CB 0.363 19.563 19.000 0.334 0.000 1.013 160 A HN 0.027 nan 8.150 nan 0.000 0.493 161 K N 0.465 120.985 120.400 0.200 0.000 2.438 161 K HA 0.135 4.349 4.320 -0.177 0.000 0.206 161 K C -0.438 176.293 176.600 0.219 0.000 1.081 161 K CA 0.377 56.773 56.287 0.182 0.000 1.053 161 K CB 0.092 32.665 32.500 0.122 0.000 0.908 161 K HN 0.937 nan 8.250 nan 0.000 0.556 162 N N -2.482 116.386 118.700 0.280 0.000 3.106 162 N HA 0.029 4.663 4.740 -0.177 0.000 0.253 162 N C 0.263 175.951 175.510 0.297 0.000 1.506 162 N CA -0.903 52.340 53.050 0.321 0.000 0.876 162 N CB -0.038 38.568 38.487 0.200 0.000 1.452 162 N HN -0.050 nan 8.380 nan 0.000 0.542 163 W N 0.536 121.745 121.300 -0.152 0.000 2.335 163 W HA -0.232 4.320 4.660 -0.180 0.000 0.311 163 W C 1.111 177.550 176.519 -0.133 0.000 1.213 163 W CA 2.239 59.313 57.345 -0.453 0.000 1.274 163 W CB -0.065 28.848 29.460 -0.911 0.000 1.148 163 W HN 0.679 nan 8.180 nan 0.000 0.498 164 Q N 0.290 120.041 119.800 -0.083 0.000 2.014 164 Q HA -0.283 3.951 4.340 -0.177 0.000 0.207 164 Q C 2.072 177.998 176.000 -0.123 0.000 0.993 164 Q CA 2.447 58.173 55.803 -0.129 0.000 0.850 164 Q CB -0.767 27.961 28.738 -0.017 0.000 0.916 164 Q HN 0.412 nan 8.270 nan 0.000 0.417 165 E N -0.353 119.840 120.200 -0.013 0.000 2.160 165 E HA -0.214 4.030 4.350 -0.177 0.000 0.195 165 E C 1.590 178.208 176.600 0.029 0.000 0.991 165 E CA 0.973 57.377 56.400 0.006 0.000 0.810 165 E CB -0.177 29.563 29.700 0.066 0.000 0.742 165 E HN 0.433 nan 8.360 nan 0.000 0.466 166 W N 1.492 122.714 121.300 -0.130 0.000 2.453 166 W HA -0.140 4.409 4.660 -0.184 0.000 0.289 166 W C 2.535 178.926 176.519 -0.213 0.000 1.215 166 W CA 2.176 59.472 57.345 -0.081 0.000 1.297 166 W CB -0.219 29.292 29.460 0.084 0.000 1.113 166 W HN 0.015 nan 8.180 nan 0.000 0.551 167 T N -1.536 112.820 114.554 -0.329 0.000 2.867 167 T HA -0.230 4.014 4.350 -0.177 0.000 0.268 167 T C 1.593 175.936 174.700 -0.594 0.000 1.057 167 T CA 1.605 63.376 62.100 -0.549 0.000 1.136 167 T CB -0.609 67.908 68.868 -0.585 0.000 0.874 167 T HN 0.333 nan 8.240 nan 0.000 0.466 168 Q N 0.275 119.824 119.800 -0.418 0.000 2.135 168 Q HA -0.140 4.094 4.340 -0.177 0.000 0.204 168 Q C 2.680 178.428 176.000 -0.421 0.000 0.981 168 Q CA 1.457 57.026 55.803 -0.391 0.000 0.856 168 Q CB -0.123 28.471 28.738 -0.239 0.000 0.902 168 Q HN 0.512 nan 8.270 nan 0.000 0.425 169 Q N -0.533 119.049 119.800 -0.364 0.000 2.137 169 Q HA 0.008 4.242 4.340 -0.177 0.000 0.198 169 Q C 2.028 177.696 176.000 -0.553 0.000 0.960 169 Q CA 1.194 56.806 55.803 -0.319 0.000 0.847 169 Q CB -0.291 28.360 28.738 -0.144 0.000 0.915 169 Q HN 0.362 nan 8.270 nan 0.000 0.448 170 A N 1.147 123.514 122.820 -0.755 0.000 1.978 170 A HA -0.089 4.125 4.320 -0.177 0.000 0.220 170 A C 2.238 179.204 177.584 -1.031 0.000 1.170 170 A CA 1.721 53.064 52.037 -1.157 0.000 0.636 170 A CB -0.532 17.875 19.000 -0.988 0.000 0.810 170 A HN 0.331 nan 8.150 nan 0.000 0.448 171 A N -0.448 121.709 122.820 -1.106 0.000 2.067 171 A HA -0.075 4.139 4.320 -0.177 0.000 0.219 171 A C 1.902 179.115 177.584 -0.619 0.000 1.158 171 A CA 1.551 52.904 52.037 -1.140 0.000 0.661 171 A CB -0.267 17.939 19.000 -1.324 0.000 0.801 171 A HN 0.550 nan 8.150 nan 0.000 0.452 172 K N -0.608 119.468 120.400 -0.541 0.000 2.374 172 K HA 0.096 4.310 4.320 -0.177 0.000 0.196 172 K C 0.514 176.887 176.600 -0.378 0.000 1.023 172 K CA -0.129 55.939 56.287 -0.365 0.000 1.103 172 K CB 0.375 32.722 32.500 -0.254 0.000 0.848 172 K HN 0.253 nan 8.250 nan 0.000 0.528 173 Q N 0.871 120.323 119.800 -0.580 0.000 2.349 173 Q HA 0.238 4.472 4.340 -0.177 0.000 0.254 173 Q C 0.078 175.770 176.000 -0.513 0.000 0.980 173 Q CA -0.075 55.353 55.803 -0.625 0.000 0.924 173 Q CB 1.555 29.607 28.738 -1.144 0.000 1.209 173 Q HN 0.238 nan 8.270 nan 0.000 0.445 174 A N 5.356 127.974 122.820 -0.336 0.000 2.195 174 A HA 0.192 4.406 4.320 -0.177 0.000 0.210 174 A C 0.754 178.179 177.584 -0.266 0.000 1.165 174 A CA 0.050 51.941 52.037 -0.242 0.000 0.806 174 A CB 0.228 19.182 19.000 -0.077 0.000 0.847 174 A HN 0.666 nan 8.150 nan 0.000 0.482 175 L N -0.567 120.440 121.223 -0.359 0.000 2.466 175 L HA 0.207 4.441 4.340 -0.177 0.000 0.257 175 L C 0.965 177.625 176.870 -0.351 0.000 1.189 175 L CA -0.298 54.289 54.840 -0.420 0.000 0.813 175 L CB 0.592 42.396 42.059 -0.426 0.000 1.118 175 L HN 0.089 nan 8.230 nan 0.000 0.471 176 T N 3.668 118.070 114.554 -0.253 0.000 2.987 176 T HA 0.398 4.642 4.350 -0.177 0.000 0.288 176 T C -0.392 174.202 174.700 -0.176 0.000 0.981 176 T CA -0.367 61.634 62.100 -0.165 0.000 1.031 176 T CB -0.855 68.050 68.868 0.062 0.000 0.976 176 T HN 0.229 nan 8.240 nan 0.000 0.612 177 I N 4.285 124.701 120.570 -0.257 0.000 2.619 177 I HA 0.385 4.449 4.170 -0.177 0.000 0.292 177 I C -0.316 175.744 176.117 -0.095 0.000 1.100 177 I CA -1.127 60.120 61.300 -0.088 0.000 1.043 177 I CB 2.117 40.090 38.000 -0.045 0.000 1.239 177 I HN 0.463 nan 8.210 nan 0.000 0.420 178 N N 4.444 123.259 118.700 0.192 0.000 2.430 178 N HA 0.215 4.849 4.740 -0.177 0.000 0.265 178 N C -1.034 174.697 175.510 0.368 0.000 1.100 178 N CA -0.124 53.072 53.050 0.243 0.000 0.961 178 N CB 1.232 40.053 38.487 0.556 0.000 1.075 178 N HN 0.376 nan 8.380 nan 0.000 0.478 179 W N 2.276 123.506 121.300 -0.117 0.000 2.570 179 W HA 0.409 4.951 4.660 -0.197 0.000 0.337 179 W C -0.437 176.186 176.519 0.173 0.000 1.067 179 W CA -0.521 56.909 57.345 0.142 0.000 1.229 179 W CB 0.394 29.848 29.460 -0.011 0.000 1.355 179 W HN 0.354 nan 8.180 nan 0.000 0.555 180 Y N 1.799 122.647 120.300 0.914 0.000 2.499 180 Y HA 0.430 4.865 4.550 -0.192 0.000 0.347 180 Y C -0.798 175.341 175.900 0.399 0.000 0.987 180 Y CA -1.473 57.043 58.100 0.693 0.000 1.044 180 Y CB 1.906 40.657 38.460 0.486 0.000 1.245 180 Y HN 0.310 nan 8.280 nan 0.000 0.461 181 Y N 1.238 121.620 120.300 0.137 0.000 2.512 181 Y HA 0.886 5.328 4.550 -0.180 0.000 0.348 181 Y C -1.305 174.629 175.900 0.057 0.000 0.990 181 Y CA -1.153 56.802 58.100 -0.241 0.000 1.033 181 Y CB 1.635 39.688 38.460 -0.677 0.000 1.259 181 Y HN 0.781 nan 8.280 nan 0.000 0.461 182 A N 3.794 126.326 122.820 -0.480 0.000 2.606 182 A HA 0.714 4.928 4.320 -0.177 0.000 0.293 182 A C -1.994 175.176 177.584 -0.689 0.000 1.082 182 A CA -0.328 51.539 52.037 -0.284 0.000 0.685 182 A CB 1.604 20.659 19.000 0.091 0.000 1.284 182 A HN 0.839 nan 8.150 nan 0.000 0.408 183 D N -1.243 118.795 120.400 -0.604 0.000 2.583 183 D HA 0.405 4.939 4.640 -0.177 0.000 0.248 183 D C 0.835 176.462 176.300 -1.121 0.000 1.209 183 D CA 0.113 53.493 54.000 -1.034 0.000 0.848 183 D CB 0.480 41.005 40.800 -0.459 0.000 1.431 183 D HN 0.937 nan 8.370 nan 0.000 0.436 184 V N -0.771 118.445 119.914 -1.163 0.000 2.439 184 V HA -0.245 3.769 4.120 -0.177 0.000 0.253 184 V C 1.323 177.319 176.094 -0.164 0.000 1.074 184 V CA 1.818 63.839 62.300 -0.464 0.000 1.076 184 V CB -1.014 30.708 31.823 -0.169 0.000 0.664 184 V HN 0.549 nan 8.190 nan 0.000 0.461 185 N N 0.781 119.392 118.700 -0.148 0.000 2.463 185 N HA 0.167 4.801 4.740 -0.177 0.000 0.181 185 N C 1.633 177.128 175.510 -0.025 0.000 1.078 185 N CA 1.299 54.322 53.050 -0.045 0.000 0.902 185 N CB 0.721 39.204 38.487 -0.007 0.000 0.970 185 N HN 0.812 nan 8.380 nan 0.000 0.451 186 G N 0.045 108.820 108.800 -0.041 0.000 2.179 186 G HA2 -0.223 3.631 3.960 -0.177 0.000 0.220 186 G HA3 -0.223 3.631 3.960 -0.177 0.000 0.220 186 G C -0.143 174.751 174.900 -0.011 0.000 0.990 186 G CA -0.500 44.599 45.100 -0.001 0.000 0.646 186 G HN 0.241 nan 8.290 nan 0.000 0.517 187 N N 0.879 119.578 118.700 -0.002 0.000 2.508 187 N HA 0.571 5.205 4.740 -0.177 0.000 0.264 187 N C 0.547 176.128 175.510 0.120 0.000 1.216 187 N CA 0.906 53.949 53.050 -0.012 0.000 0.943 187 N CB 1.285 39.846 38.487 0.123 0.000 1.113 187 N HN 0.838 nan 8.380 nan 0.000 0.447 188 I N -3.164 117.428 120.570 0.038 0.000 2.969 188 I HA 0.890 4.954 4.170 -0.177 0.000 0.307 188 I C 0.008 176.245 176.117 0.199 0.000 1.149 188 I CA -1.018 60.411 61.300 0.215 0.000 1.008 188 I CB 2.458 40.545 38.000 0.145 0.000 1.232 188 I HN 0.442 nan 8.210 nan 0.000 0.435 189 G N 2.024 111.077 108.800 0.423 0.000 2.646 189 G HA2 0.594 4.448 3.960 -0.177 0.000 0.291 189 G HA3 0.594 4.448 3.960 -0.177 0.000 0.291 189 G C -2.612 172.692 174.900 0.673 0.000 1.445 189 G CA -0.614 44.740 45.100 0.424 0.000 0.814 189 G HN 0.865 nan 8.290 nan 0.000 0.495 190 Y N -0.135 120.489 120.300 0.540 0.000 2.513 190 Y HA 0.697 5.136 4.550 -0.186 0.000 0.340 190 Y C -1.568 174.582 175.900 0.417 0.000 1.055 190 Y CA -1.059 57.274 58.100 0.388 0.000 1.020 190 Y CB 2.235 40.831 38.460 0.226 0.000 1.301 190 Y HN 0.631 nan 8.280 nan 0.000 0.453 191 V N 4.969 124.617 119.914 -0.443 0.000 2.711 191 V HA 0.183 4.197 4.120 -0.177 0.000 0.304 191 V C -1.317 174.356 176.094 -0.702 0.000 1.097 191 V CA -0.847 61.175 62.300 -0.464 0.000 0.906 191 V CB 1.600 33.367 31.823 -0.093 0.000 1.015 191 V HN 0.837 nan 8.190 nan 0.000 0.427 192 H N 3.429 122.058 119.070 -0.735 0.000 3.014 192 H HA 0.458 4.907 4.556 -0.180 0.000 0.266 192 H C 0.741 175.922 175.328 -0.244 0.000 1.455 192 H CA 0.298 56.095 56.048 -0.417 0.000 1.402 192 H CB 0.326 29.861 29.762 -0.380 0.000 1.626 192 H HN 0.870 nan 8.280 nan 0.000 0.520 193 T N 1.377 115.659 114.554 -0.454 0.000 2.726 193 T HA 0.574 4.818 4.350 -0.177 0.000 0.294 193 T C 0.627 175.119 174.700 -0.348 0.000 1.013 193 T CA 0.047 61.877 62.100 -0.451 0.000 0.996 193 T CB 0.998 69.326 68.868 -0.901 0.000 1.016 193 T HN 0.986 nan 8.240 nan 0.000 0.529 194 G N -0.742 107.856 108.800 -0.337 0.000 2.465 194 G HA2 0.499 4.353 3.960 -0.177 0.000 0.681 194 G HA3 0.499 4.353 3.960 -0.177 0.000 0.681 194 G C -0.502 174.081 174.900 -0.528 0.000 1.340 194 G CA -0.458 44.379 45.100 -0.438 0.000 0.884 194 G HN 1.354 nan 8.290 nan 0.000 0.650 195 A N 0.749 123.237 122.820 -0.553 0.000 2.366 195 A HA 0.809 5.023 4.320 -0.177 0.000 0.272 195 A C -0.718 176.370 177.584 -0.826 0.000 1.135 195 A CA -0.052 51.720 52.037 -0.441 0.000 0.804 195 A CB 0.299 19.182 19.000 -0.196 0.000 1.064 195 A HN 1.277 nan 8.150 nan 0.000 0.499 196 Y N 2.422 122.673 120.300 -0.082 0.000 2.442 196 Y HA 0.470 4.910 4.550 -0.184 0.000 0.344 196 Y C -2.168 173.542 175.900 -0.317 0.000 0.976 196 Y CA -2.599 55.405 58.100 -0.160 0.000 1.040 196 Y CB 1.896 40.318 38.460 -0.064 0.000 1.228 196 Y HN 0.514 nan 8.280 nan 0.000 0.451 197 P HA -0.022 nan 4.420 nan 0.000 0.271 197 P C -0.614 176.428 177.300 -0.430 0.000 1.218 197 P CA 0.006 62.599 63.100 -0.846 0.000 0.780 197 P CB 1.213 31.768 31.700 -1.910 0.000 0.901 198 D N 3.013 123.244 120.400 -0.282 0.000 2.479 198 D HA 0.139 4.673 4.640 -0.177 0.000 0.218 198 D C -0.025 176.240 176.300 -0.058 0.000 1.131 198 D CA -0.434 53.498 54.000 -0.114 0.000 0.916 198 D CB 0.036 40.817 40.800 -0.032 0.000 1.022 198 D HN 0.153 nan 8.370 nan 0.000 0.515 199 R N 2.081 122.535 120.500 -0.077 0.000 2.560 199 R HA 0.261 4.495 4.340 -0.177 0.000 0.270 199 R C 0.724 177.136 176.300 0.186 0.000 1.074 199 R CA -0.789 55.359 56.100 0.079 0.000 1.140 199 R CB 0.702 30.930 30.300 -0.122 0.000 1.073 199 R HN 0.404 nan 8.270 nan 0.000 0.527 200 Q N 0.640 120.643 119.800 0.338 0.000 2.474 200 Q HA -0.004 4.230 4.340 -0.177 0.000 0.256 200 Q C 0.076 176.216 176.000 0.234 0.000 1.048 200 Q CA 0.264 56.199 55.803 0.220 0.000 0.922 200 Q CB 0.842 29.652 28.738 0.120 0.000 1.288 200 Q HN 0.515 nan 8.270 nan 0.000 0.484 201 S N -0.416 115.363 115.700 0.132 0.000 2.537 201 S HA 0.322 4.686 4.470 -0.177 0.000 0.286 201 S C 0.993 175.740 174.600 0.246 0.000 1.299 201 S CA 0.900 59.185 58.200 0.142 0.000 1.067 201 S CB -0.150 63.096 63.200 0.076 0.000 0.864 201 S HN 0.791 nan 8.310 nan 0.000 0.494 202 G N 3.154 112.110 108.800 0.261 0.000 2.194 202 G HA2 -0.237 3.617 3.960 -0.177 0.000 0.236 202 G HA3 -0.237 3.617 3.960 -0.177 0.000 0.236 202 G C 0.059 175.181 174.900 0.370 0.000 0.987 202 G CA 0.407 45.695 45.100 0.314 0.000 0.635 202 G HN 1.014 nan 8.290 nan 0.000 0.520 203 H N 1.256 120.517 119.070 0.317 0.000 3.015 203 H HA 0.439 4.889 4.556 -0.177 0.000 0.268 203 H C -0.586 174.780 175.328 0.064 0.000 1.113 203 H CA -0.406 55.759 56.048 0.196 0.000 1.479 203 H CB 0.505 30.463 29.762 0.326 0.000 1.493 203 H HN 0.101 nan 8.280 nan 0.000 0.486 204 D N 7.532 128.070 120.400 0.230 0.000 2.352 204 D HA 0.034 4.568 4.640 -0.177 0.000 0.245 204 D C -1.702 174.721 176.300 0.206 0.000 1.224 204 D CA -2.235 51.848 54.000 0.139 0.000 0.879 204 D CB 1.444 42.266 40.800 0.036 0.000 1.057 204 D HN 0.489 nan 8.370 nan 0.000 0.491 205 P HA 0.063 nan 4.420 nan 0.000 0.249 205 P C 0.603 177.950 177.300 0.079 0.000 1.241 205 P CA 0.098 63.261 63.100 0.106 0.000 0.781 205 P CB 0.304 31.985 31.700 -0.033 0.000 1.088 206 R N -0.677 119.860 120.500 0.062 0.000 2.300 206 R HA 0.299 4.533 4.340 -0.177 0.000 0.199 206 R C 0.715 177.041 176.300 0.043 0.000 0.920 206 R CA 0.257 56.389 56.100 0.053 0.000 1.046 206 R CB 0.081 30.412 30.300 0.052 0.000 0.984 206 R HN 0.248 nan 8.270 nan 0.000 0.493 207 L N 0.506 121.744 121.223 0.024 0.000 2.371 207 L HA 0.505 4.739 4.340 -0.177 0.000 0.262 207 L C -2.478 174.347 176.870 -0.075 0.000 1.006 207 L CA -2.726 52.100 54.840 -0.023 0.000 0.818 207 L CB 1.951 43.979 42.059 -0.051 0.000 1.354 207 L HN -0.258 nan 8.230 nan 0.000 0.415 208 P HA 0.165 nan 4.420 nan 0.000 0.270 208 P C -1.131 175.990 177.300 -0.298 0.000 1.223 208 P CA -0.295 62.721 63.100 -0.140 0.000 0.785 208 P CB 0.686 32.389 31.700 0.005 0.000 0.923 209 V N -2.360 117.283 119.914 -0.452 0.000 2.962 209 V HA 0.642 4.656 4.120 -0.177 0.000 0.313 209 V C -2.827 173.057 176.094 -0.349 0.000 1.099 209 V CA -3.220 58.718 62.300 -0.602 0.000 0.971 209 V CB 1.517 32.807 31.823 -0.889 0.000 1.028 209 V HN 0.276 nan 8.190 nan 0.000 0.430 210 P HA 0.246 nan 4.420 nan 0.000 0.267 210 P C 0.790 178.230 177.300 0.234 0.000 1.200 210 P CA 0.550 63.663 63.100 0.021 0.000 0.772 210 P CB 0.744 32.502 31.700 0.097 0.000 0.855 211 G N 0.589 109.544 108.800 0.258 0.000 3.189 211 G HA2 -0.045 3.809 3.960 -0.177 0.000 0.225 211 G HA3 -0.045 3.809 3.960 -0.177 0.000 0.225 211 G C 0.891 176.073 174.900 0.470 0.000 1.159 211 G CA 0.055 45.411 45.100 0.428 0.000 0.763 211 G HN 0.518 nan 8.290 nan 0.000 0.549 212 T N -2.490 112.251 114.554 0.312 0.000 3.072 212 T HA 0.349 4.593 4.350 -0.177 0.000 0.266 212 T C 1.839 176.648 174.700 0.182 0.000 1.127 212 T CA 1.282 63.505 62.100 0.205 0.000 1.107 212 T CB 0.262 69.182 68.868 0.086 0.000 0.910 212 T HN 0.851 nan 8.240 nan 0.000 0.513 213 G N 1.289 110.257 108.800 0.280 0.000 3.033 213 G HA2 -0.183 3.671 3.960 -0.177 0.000 0.196 213 G HA3 -0.183 3.671 3.960 -0.177 0.000 0.196 213 G C 1.009 175.968 174.900 0.099 0.000 1.078 213 G CA -0.061 45.114 45.100 0.125 0.000 0.805 213 G HN 0.266 nan 8.290 nan 0.000 0.472 214 K N 0.052 120.474 120.400 0.036 0.000 2.283 214 K HA 0.037 4.251 4.320 -0.177 0.000 0.202 214 K C 1.398 177.808 176.600 -0.318 0.000 1.048 214 K CA 0.924 57.101 56.287 -0.183 0.000 0.948 214 K CB -0.172 32.126 32.500 -0.335 0.000 0.742 214 K HN 0.629 nan 8.250 nan 0.000 0.458 215 W N 1.721 123.105 121.300 0.141 0.000 3.239 215 W HA 0.101 4.654 4.660 -0.177 0.000 0.348 215 W C -0.302 176.411 176.519 0.323 0.000 1.183 215 W CA -0.857 56.581 57.345 0.154 0.000 1.819 215 W CB 0.250 29.718 29.460 0.014 0.000 1.091 215 W HN -0.147 nan 8.180 nan 0.000 0.629 216 D N 0.166 120.832 120.400 0.443 0.000 2.443 216 D HA -0.083 4.451 4.640 -0.177 0.000 0.239 216 D C 0.422 177.015 176.300 0.489 0.000 1.136 216 D CA 0.301 54.549 54.000 0.414 0.000 0.879 216 D CB 0.449 41.417 40.800 0.280 0.000 1.195 216 D HN -0.205 nan 8.370 nan 0.000 0.443 217 W N 2.038 123.567 121.300 0.382 0.000 2.377 217 W HA -0.042 4.510 4.660 -0.180 0.000 0.341 217 W C 1.569 178.182 176.519 0.157 0.000 1.240 217 W CA -0.292 57.208 57.345 0.258 0.000 1.311 217 W CB -0.122 29.473 29.460 0.224 0.000 1.175 217 W HN 0.442 nan 8.180 nan 0.000 0.571 218 K N 1.386 121.976 120.400 0.316 0.000 2.228 218 K HA 0.168 4.382 4.320 -0.177 0.000 0.202 218 K C 1.169 177.862 176.600 0.155 0.000 1.051 218 K CA 1.111 57.506 56.287 0.180 0.000 0.960 218 K CB 0.242 32.810 32.500 0.114 0.000 0.743 218 K HN 0.634 nan 8.250 nan 0.000 0.458 219 G N 0.140 109.043 108.800 0.172 0.000 2.404 219 G HA2 0.174 4.028 3.960 -0.177 0.000 0.253 219 G HA3 0.174 4.028 3.960 -0.177 0.000 0.253 219 G C -1.837 173.094 174.900 0.052 0.000 1.253 219 G CA -0.993 44.181 45.100 0.123 0.000 0.917 219 G HN -0.027 nan 8.290 nan 0.000 0.480 220 L N 0.633 121.865 121.223 0.014 0.000 2.334 220 L HA 0.604 4.837 4.340 -0.177 0.000 0.273 220 L C 0.242 177.102 176.870 -0.017 0.000 1.013 220 L CA -0.900 53.914 54.840 -0.043 0.000 0.816 220 L CB 1.764 43.804 42.059 -0.032 0.000 1.278 220 L HN 0.394 nan 8.230 nan 0.000 0.431 221 L N 3.253 124.469 121.223 -0.013 0.000 2.439 221 L HA 0.250 4.484 4.340 -0.177 0.000 0.269 221 L C -1.745 175.150 176.870 0.041 0.000 1.179 221 L CA -1.526 53.325 54.840 0.019 0.000 0.828 221 L CB 0.357 42.440 42.059 0.040 0.000 1.106 221 L HN 0.389 nan 8.230 nan 0.000 0.467 222 P HA -0.030 nan 4.420 nan 0.000 0.274 222 P C 0.491 177.844 177.300 0.089 0.000 1.237 222 P CA -0.407 62.730 63.100 0.062 0.000 0.793 222 P CB 0.616 32.343 31.700 0.045 0.000 0.977 223 F N 1.589 121.511 119.950 -0.046 0.000 2.236 223 F HA -0.209 4.210 4.527 -0.181 0.000 0.302 223 F C 2.125 177.900 175.800 -0.041 0.000 1.073 223 F CA 1.859 59.820 58.000 -0.066 0.000 1.336 223 F CB -0.402 38.528 39.000 -0.118 0.000 1.040 223 F HN 0.400 nan 8.300 nan 0.000 0.507 224 E N -0.364 119.786 120.200 -0.083 0.000 2.209 224 E HA -0.219 4.025 4.350 -0.177 0.000 0.196 224 E C 1.963 178.469 176.600 -0.156 0.000 0.993 224 E CA 1.519 57.840 56.400 -0.131 0.000 0.819 224 E CB -0.163 29.520 29.700 -0.027 0.000 0.745 224 E HN 0.294 nan 8.360 nan 0.000 0.477 225 M N 0.408 119.942 119.600 -0.109 0.000 2.388 225 M HA 0.058 4.432 4.480 -0.177 0.000 0.265 225 M C 0.088 176.338 176.300 -0.084 0.000 1.088 225 M CA 0.417 55.681 55.300 -0.060 0.000 1.134 225 M CB -1.029 31.570 32.600 -0.003 0.000 1.384 225 M HN -0.055 nan 8.290 nan 0.000 0.447 226 N N 1.928 120.518 118.700 -0.184 0.000 2.411 226 N HA 0.063 4.697 4.740 -0.177 0.000 0.265 226 N C -2.483 172.871 175.510 -0.259 0.000 1.266 226 N CA -0.561 52.368 53.050 -0.202 0.000 0.889 226 N CB -0.018 38.257 38.487 -0.353 0.000 1.069 226 N HN 0.020 nan 8.380 nan 0.000 0.476 227 P HA -0.011 nan 4.420 nan 0.000 0.264 227 P C -0.660 176.524 177.300 -0.194 0.000 1.183 227 P CA 0.392 63.379 63.100 -0.188 0.000 0.763 227 P CB 0.426 31.948 31.700 -0.297 0.000 0.807 228 K N 0.674 121.028 120.400 -0.076 0.000 2.575 228 K HA 0.798 5.011 4.320 -0.177 0.000 0.279 228 K C -1.993 174.704 176.600 0.162 0.000 0.969 228 K CA -1.116 55.191 56.287 0.033 0.000 0.868 228 K CB 1.919 34.450 32.500 0.052 0.000 1.457 228 K HN 0.203 nan 8.250 nan 0.000 0.426 229 V N 1.521 121.597 119.914 0.270 0.000 2.969 229 V HA 0.503 4.517 4.120 -0.177 0.000 0.304 229 V C -2.300 173.848 176.094 0.090 0.000 1.192 229 V CA -0.573 61.832 62.300 0.174 0.000 0.962 229 V CB 2.046 33.951 31.823 0.137 0.000 1.045 229 V HN 0.798 nan 8.190 nan 0.000 0.428 230 Y N 6.256 126.387 120.300 -0.283 0.000 2.331 230 Y HA 0.545 4.988 4.550 -0.179 0.000 0.334 230 Y C 0.422 176.126 175.900 -0.328 0.000 0.960 230 Y CA -0.948 56.773 58.100 -0.632 0.000 1.130 230 Y CB 1.221 38.967 38.460 -1.190 0.000 1.164 230 Y HN 0.848 nan 8.280 nan 0.000 0.458 231 N N 5.200 123.558 118.700 -0.569 0.000 2.641 231 N HA -0.139 4.494 4.740 -0.177 0.000 0.267 231 N C -2.772 172.602 175.510 -0.226 0.000 1.087 231 N CA 0.658 53.447 53.050 -0.435 0.000 0.731 231 N CB -0.748 37.371 38.487 -0.613 0.000 0.886 231 N HN 0.482 nan 8.380 nan 0.000 0.547 232 P HA 0.021 nan 4.420 nan 0.000 0.269 232 P C 0.848 178.077 177.300 -0.118 0.000 1.209 232 P CA -0.017 63.012 63.100 -0.119 0.000 0.776 232 P CB 0.794 32.419 31.700 -0.124 0.000 0.876 233 Q N 1.229 120.969 119.800 -0.099 0.000 2.173 233 Q HA -0.204 4.030 4.340 -0.177 0.000 0.208 233 Q C 2.146 178.096 176.000 -0.084 0.000 0.989 233 Q CA 2.435 58.191 55.803 -0.080 0.000 0.872 233 Q CB -0.522 28.178 28.738 -0.063 0.000 0.909 233 Q HN 0.671 nan 8.270 nan 0.000 0.420 234 S N -0.763 114.855 115.700 -0.136 0.000 2.419 234 S HA -0.058 4.306 4.470 -0.177 0.000 0.233 234 S C 1.629 176.179 174.600 -0.084 0.000 1.016 234 S CA 0.878 58.977 58.200 -0.168 0.000 0.974 234 S CB -0.319 62.624 63.200 -0.427 0.000 0.786 234 S HN 0.613 nan 8.310 nan 0.000 0.492 235 G N 0.192 108.944 108.800 -0.080 0.000 2.143 235 G HA2 -0.222 3.632 3.960 -0.177 0.000 0.249 235 G HA3 -0.222 3.632 3.960 -0.177 0.000 0.249 235 G C -0.109 174.870 174.900 0.131 0.000 0.981 235 G CA 0.572 45.683 45.100 0.019 0.000 0.665 235 G HN 1.473 nan 8.290 nan 0.000 0.528 236 Y N -2.175 118.134 120.300 0.016 0.000 2.656 236 Y HA 0.768 5.210 4.550 -0.180 0.000 0.334 236 Y C -1.052 174.882 175.900 0.057 0.000 1.179 236 Y CA -2.462 55.665 58.100 0.046 0.000 1.050 236 Y CB 1.042 39.526 38.460 0.039 0.000 1.308 236 Y HN 0.209 nan 8.280 nan 0.000 0.456 237 I N 2.629 123.382 120.570 0.305 0.000 2.468 237 I HA 0.765 4.829 4.170 -0.177 0.000 0.285 237 I C -0.872 175.438 176.117 0.321 0.000 1.039 237 I CA -1.021 60.406 61.300 0.211 0.000 1.074 237 I CB 1.833 39.982 38.000 0.250 0.000 1.228 237 I HN 0.919 nan 8.210 nan 0.000 0.436 238 A N 6.176 129.172 122.820 0.293 0.000 2.371 238 A HA 0.768 4.981 4.320 -0.177 0.000 0.311 238 A C -1.110 176.572 177.584 0.164 0.000 1.068 238 A CA -0.586 51.606 52.037 0.259 0.000 0.744 238 A CB 1.763 20.928 19.000 0.274 0.000 1.239 238 A HN 0.726 nan 8.150 nan 0.000 0.435 239 N N 1.324 120.131 118.700 0.178 0.000 2.308 239 N HA 0.320 4.954 4.740 -0.177 0.000 0.283 239 N C -1.970 173.727 175.510 0.312 0.000 1.105 239 N CA -0.199 52.985 53.050 0.222 0.000 0.840 239 N CB 1.903 40.580 38.487 0.317 0.000 1.633 239 N HN 0.702 nan 8.380 nan 0.000 0.476 240 W N 3.672 125.066 121.300 0.155 0.000 1.048 240 W HA 0.323 4.854 4.660 -0.214 0.000 0.296 240 W C -0.407 176.240 176.519 0.213 0.000 0.846 240 W CA -0.602 56.842 57.345 0.165 0.000 2.078 240 W CB -1.291 28.235 29.460 0.109 0.000 1.618 240 W HN 0.843 nan 8.180 nan 0.000 0.497 241 N N 0.912 119.946 118.700 0.557 0.000 2.850 241 N HA -0.249 4.385 4.740 -0.177 0.000 0.249 241 N C 0.216 176.112 175.510 0.644 0.000 1.060 241 N CA 1.128 54.562 53.050 0.639 0.000 0.825 241 N CB -1.147 37.704 38.487 0.606 0.000 1.132 241 N HN 0.401 nan 8.380 nan 0.000 0.564 242 N N -0.097 118.784 118.700 0.303 0.000 2.364 242 N HA 0.179 4.813 4.740 -0.177 0.000 0.264 242 N C -0.048 174.990 175.510 -0.787 0.000 1.263 242 N CA -0.339 52.638 53.050 -0.121 0.000 0.959 242 N CB 0.806 39.240 38.487 -0.090 0.000 1.204 242 N HN 0.058 nan 8.380 nan 0.000 0.550 243 S N -0.342 114.431 115.700 -1.546 0.000 2.549 243 S HA 0.113 4.477 4.470 -0.177 0.000 0.286 243 S C -1.460 172.708 174.600 -0.720 0.000 1.314 243 S CA -1.094 56.099 58.200 -1.678 0.000 1.062 243 S CB 0.220 62.839 63.200 -0.967 0.000 0.865 243 S HN 0.435 nan 8.310 nan 0.000 0.498 244 P HA -0.003 nan 4.420 nan 0.000 0.217 244 P C -0.006 177.177 177.300 -0.196 0.000 1.151 244 P CA 0.902 63.822 63.100 -0.299 0.000 0.828 244 P CB 0.137 31.504 31.700 -0.555 0.000 0.788 245 Q N -1.934 117.741 119.800 -0.209 0.000 2.578 245 Q HA 0.203 4.437 4.340 -0.177 0.000 0.284 245 Q C -1.153 174.849 176.000 0.003 0.000 0.960 245 Q CA -0.915 54.843 55.803 -0.075 0.000 0.809 245 Q CB 1.201 29.899 28.738 -0.067 0.000 1.462 245 Q HN -0.341 nan 8.270 nan 0.000 0.392 246 K N 2.029 122.437 120.400 0.014 0.000 2.453 246 K HA -0.041 4.173 4.320 -0.177 0.000 0.280 246 K C -0.892 175.752 176.600 0.074 0.000 1.045 246 K CA 1.336 57.645 56.287 0.037 0.000 1.059 246 K CB 0.048 32.562 32.500 0.023 0.000 0.901 246 K HN 0.756 nan 8.250 nan 0.000 0.475 247 D N 1.769 122.225 120.400 0.092 0.000 3.090 247 D HA -0.271 4.263 4.640 -0.177 0.000 0.215 247 D C -0.555 175.819 176.300 0.122 0.000 1.140 247 D CA 0.867 54.923 54.000 0.094 0.000 0.937 247 D CB -1.837 38.998 40.800 0.058 0.000 1.108 247 D HN 0.569 nan 8.370 nan 0.000 0.420 248 Y N 1.676 122.001 120.300 0.043 0.000 2.327 248 Y HA 0.430 4.873 4.550 -0.179 0.000 0.336 248 Y C -1.960 174.061 175.900 0.201 0.000 1.035 248 Y CA -1.600 56.529 58.100 0.049 0.000 1.165 248 Y CB 1.069 39.502 38.460 -0.045 0.000 1.181 248 Y HN -0.165 nan 8.280 nan 0.000 0.494 249 P HA 0.337 nan 4.420 nan 0.000 0.284 249 P C -1.215 176.129 177.300 0.074 0.000 1.253 249 P CA -0.347 62.723 63.100 -0.050 0.000 0.800 249 P CB 1.564 33.155 31.700 -0.181 0.000 0.961 250 A N 2.432 125.260 122.820 0.013 0.000 2.257 250 A HA 0.403 4.617 4.320 -0.177 0.000 0.289 250 A C 0.692 178.139 177.584 -0.229 0.000 1.095 250 A CA -0.403 51.383 52.037 -0.418 0.000 0.836 250 A CB -0.209 18.311 19.000 -0.800 0.000 1.111 250 A HN 0.616 nan 8.150 nan 0.000 0.497 251 S N -0.792 114.718 115.700 -0.317 0.000 2.536 251 S HA -0.087 4.277 4.470 -0.177 0.000 0.290 251 S C 0.829 175.360 174.600 -0.115 0.000 1.302 251 S CA 0.771 58.849 58.200 -0.202 0.000 1.037 251 S CB -0.010 62.955 63.200 -0.392 0.000 0.804 251 S HN 0.780 nan 8.310 nan 0.000 0.506 252 D N 2.810 123.184 120.400 -0.044 0.000 2.349 252 D HA 0.045 4.579 4.640 -0.177 0.000 0.224 252 D C 0.479 176.778 176.300 -0.002 0.000 1.029 252 D CA 0.074 54.074 54.000 -0.001 0.000 0.879 252 D CB -0.504 40.314 40.800 0.030 0.000 0.906 252 D HN 0.489 nan 8.370 nan 0.000 0.528 253 L N 1.477 122.659 121.223 -0.068 0.000 2.601 253 L HA -0.023 4.210 4.340 -0.177 0.000 0.277 253 L C 1.180 177.967 176.870 -0.139 0.000 1.219 253 L CA -0.493 54.245 54.840 -0.169 0.000 0.915 253 L CB 0.089 42.020 42.059 -0.212 0.000 1.160 253 L HN 0.115 nan 8.230 nan 0.000 0.494 254 F N 1.717 121.613 119.950 -0.090 0.000 2.269 254 F HA -0.065 4.363 4.527 -0.165 0.000 0.301 254 F C 1.885 177.664 175.800 -0.034 0.000 1.082 254 F CA 0.823 58.798 58.000 -0.043 0.000 1.360 254 F CB -0.557 38.366 39.000 -0.128 0.000 1.041 254 F HN 0.433 nan 8.300 nan 0.000 0.512 255 A N -0.840 121.699 122.820 -0.470 0.000 2.278 255 A HA 0.213 4.427 4.320 -0.177 0.000 0.212 255 A C -0.152 177.377 177.584 -0.091 0.000 1.213 255 A CA -0.101 51.796 52.037 -0.233 0.000 0.840 255 A CB -1.062 17.688 19.000 -0.416 0.000 0.866 255 A HN 0.405 nan 8.150 nan 0.000 0.489 256 F N 0.089 119.910 119.950 -0.214 0.000 2.507 256 F HA 0.681 5.092 4.527 -0.193 0.000 0.328 256 F C -0.945 174.718 175.800 -0.228 0.000 1.136 256 F CA -1.150 56.695 58.000 -0.258 0.000 0.930 256 F CB 1.152 39.945 39.000 -0.346 0.000 1.166 256 F HN -0.060 nan 8.300 nan 0.000 0.436 257 L N 4.688 125.618 121.223 -0.490 0.000 2.409 257 L HA 0.433 4.667 4.340 -0.177 0.000 0.262 257 L C -1.541 175.143 176.870 -0.310 0.000 0.992 257 L CA -0.826 53.852 54.840 -0.270 0.000 0.817 257 L CB 2.328 44.351 42.059 -0.059 0.000 1.350 257 L HN 0.521 nan 8.230 nan 0.000 0.411 258 W N 1.963 123.248 121.300 -0.024 0.000 2.296 258 W HA 0.675 5.217 4.660 -0.197 0.000 0.316 258 W C 0.245 176.777 176.519 0.022 0.000 1.022 258 W CA -0.977 56.364 57.345 -0.008 0.000 1.324 258 W CB 1.397 30.916 29.460 0.099 0.000 1.227 258 W HN 0.540 nan 8.180 nan 0.000 0.409 259 G N 0.269 109.201 108.800 0.219 0.000 3.086 259 G HA2 0.457 4.311 3.960 -0.177 0.000 0.282 259 G HA3 0.457 4.311 3.960 -0.177 0.000 0.282 259 G C 0.773 175.758 174.900 0.143 0.000 1.343 259 G CA -0.110 45.091 45.100 0.169 0.000 0.895 259 G HN 0.415 nan 8.290 nan 0.000 0.557 260 G N -0.165 108.747 108.800 0.186 0.000 2.469 260 G HA2 0.226 4.080 3.960 -0.177 0.000 0.220 260 G HA3 0.226 4.080 3.960 -0.177 0.000 0.220 260 G C 0.934 175.905 174.900 0.118 0.000 1.136 260 G CA 1.706 46.947 45.100 0.235 0.000 0.759 260 G HN 1.284 nan 8.290 nan 0.000 0.562 261 A N 0.250 123.065 122.820 -0.008 0.000 2.260 261 A HA 0.560 4.774 4.320 -0.177 0.000 0.312 261 A C -0.796 176.685 177.584 -0.173 0.000 1.321 261 A CA -0.420 51.408 52.037 -0.348 0.000 0.928 261 A CB 0.528 19.205 19.000 -0.538 0.000 1.158 261 A HN 0.195 nan 8.150 nan 0.000 0.542 262 D N 2.155 122.453 120.400 -0.170 0.000 2.977 262 D HA 0.128 4.662 4.640 -0.177 0.000 0.220 262 D C 1.039 177.260 176.300 -0.132 0.000 1.267 262 D CA -0.468 53.462 54.000 -0.116 0.000 0.884 262 D CB 1.297 42.074 40.800 -0.038 0.000 1.667 262 D HN 0.616 nan 8.370 nan 0.000 0.536 263 R N 2.022 122.408 120.500 -0.190 0.000 2.241 263 R HA -0.068 4.166 4.340 -0.177 0.000 0.224 263 R C 1.483 177.809 176.300 0.043 0.000 1.101 263 R CA 0.814 56.780 56.100 -0.223 0.000 0.995 263 R CB -0.376 29.536 30.300 -0.648 0.000 0.870 263 R HN 0.211 nan 8.270 nan 0.000 0.463 264 V N 1.702 121.683 119.914 0.111 0.000 2.626 264 V HA -0.178 3.836 4.120 -0.177 0.000 0.252 264 V C 1.540 177.700 176.094 0.109 0.000 1.067 264 V CA 2.308 64.743 62.300 0.224 0.000 1.081 264 V CB -0.391 31.536 31.823 0.172 0.000 0.686 264 V HN 0.492 nan 8.190 nan 0.000 0.468 265 T N 0.097 114.670 114.554 0.031 0.000 2.849 265 T HA -0.151 4.092 4.350 -0.177 0.000 0.270 265 T C 1.713 176.395 174.700 -0.031 0.000 1.066 265 T CA 1.501 63.595 62.100 -0.010 0.000 1.130 265 T CB -0.245 68.594 68.868 -0.047 0.000 0.864 265 T HN 0.558 nan 8.240 nan 0.000 0.481 266 E N 0.836 121.035 120.200 -0.002 0.000 2.153 266 E HA -0.011 4.233 4.350 -0.177 0.000 0.194 266 E C 2.182 178.716 176.600 -0.111 0.000 0.988 266 E CA 0.740 57.119 56.400 -0.035 0.000 0.811 266 E CB -0.258 29.470 29.700 0.047 0.000 0.746 266 E HN 0.550 nan 8.360 nan 0.000 0.466 267 I N 1.252 121.759 120.570 -0.105 0.000 2.277 267 I HA -0.211 3.853 4.170 -0.177 0.000 0.243 267 I C 1.837 177.765 176.117 -0.314 0.000 1.094 267 I CA 0.846 61.961 61.300 -0.309 0.000 1.393 267 I CB -0.292 37.545 38.000 -0.271 0.000 1.078 267 I HN -0.085 nan 8.210 nan 0.000 0.417 268 D N 1.370 121.667 120.400 -0.171 0.000 2.133 268 D HA -0.211 4.323 4.640 -0.177 0.000 0.192 268 D C 2.282 178.464 176.300 -0.198 0.000 1.001 268 D CA 1.493 55.400 54.000 -0.155 0.000 0.844 268 D CB -0.287 40.516 40.800 0.004 0.000 0.944 268 D HN 0.387 nan 8.370 nan 0.000 0.447 269 R N 0.174 120.577 120.500 -0.161 0.000 2.092 269 R HA 0.028 4.262 4.340 -0.177 0.000 0.231 269 R C 2.573 178.753 176.300 -0.199 0.000 1.119 269 R CA 0.616 56.626 56.100 -0.150 0.000 0.970 269 R CB -0.460 29.764 30.300 -0.127 0.000 0.864 269 R HN 0.236 nan 8.270 nan 0.000 0.440 270 L N 0.826 121.894 121.223 -0.259 0.000 2.201 270 L HA -0.085 4.149 4.340 -0.177 0.000 0.212 270 L C 2.244 178.926 176.870 -0.313 0.000 1.105 270 L CA 0.943 55.612 54.840 -0.285 0.000 0.775 270 L CB -0.312 41.537 42.059 -0.351 0.000 0.913 270 L HN 0.180 nan 8.230 nan 0.000 0.440 271 L N -0.877 120.106 121.223 -0.400 0.000 2.270 271 L HA -0.070 4.164 4.340 -0.177 0.000 0.210 271 L C 2.136 178.809 176.870 -0.327 0.000 1.104 271 L CA 0.810 55.377 54.840 -0.454 0.000 0.804 271 L CB -0.220 41.365 42.059 -0.789 0.000 0.937 271 L HN 0.255 nan 8.230 nan 0.000 0.450 272 E N -0.391 119.658 120.200 -0.251 0.000 2.442 272 E HA -0.149 4.095 4.350 -0.177 0.000 0.195 272 E C 1.846 178.392 176.600 -0.091 0.000 1.030 272 E CA 0.039 56.371 56.400 -0.113 0.000 0.869 272 E CB 0.238 29.911 29.700 -0.046 0.000 0.857 272 E HN 0.450 nan 8.360 nan 0.000 0.505 273 Q N 1.366 121.094 119.800 -0.121 0.000 2.050 273 Q HA -0.105 4.129 4.340 -0.177 0.000 0.202 273 Q C 0.093 176.044 176.000 -0.081 0.000 0.980 273 Q CA 1.213 56.956 55.803 -0.100 0.000 0.840 273 Q CB 0.306 28.971 28.738 -0.122 0.000 0.898 273 Q HN 0.007 nan 8.270 nan 0.000 0.424 274 K N -0.362 119.985 120.400 -0.088 0.000 2.207 274 K HA 0.239 4.453 4.320 -0.177 0.000 0.255 274 K C -2.154 174.415 176.600 -0.051 0.000 0.941 274 K CA -1.954 54.294 56.287 -0.065 0.000 0.825 274 K CB 1.664 34.123 32.500 -0.069 0.000 1.119 274 K HN -0.130 nan 8.250 nan 0.000 0.430 275 P HA -0.127 nan 4.420 nan 0.000 0.215 275 P C -0.474 176.819 177.300 -0.012 0.000 1.157 275 P CA 1.266 64.356 63.100 -0.016 0.000 0.868 275 P CB 0.334 32.027 31.700 -0.012 0.000 0.788 276 R N -0.874 119.616 120.500 -0.016 0.000 2.803 276 R HA 0.659 4.893 4.340 -0.177 0.000 0.276 276 R C -0.990 175.299 176.300 -0.020 0.000 0.978 276 R CA -0.959 55.136 56.100 -0.009 0.000 0.939 276 R CB 1.462 31.762 30.300 0.001 0.000 1.179 276 R HN -0.103 nan 8.270 nan 0.000 0.472 277 L N 0.805 122.021 121.223 -0.012 0.000 2.365 277 L HA 0.402 4.636 4.340 -0.177 0.000 0.273 277 L C 0.688 177.561 176.870 0.004 0.000 1.000 277 L CA -0.567 54.263 54.840 -0.016 0.000 0.819 277 L CB 2.025 44.069 42.059 -0.026 0.000 1.284 277 L HN 0.782 nan 8.230 nan 0.000 0.418 278 T N -1.038 113.515 114.554 -0.002 0.000 2.770 278 T HA 0.509 4.752 4.350 -0.177 0.000 0.281 278 T C 1.239 175.946 174.700 0.012 0.000 0.981 278 T CA 0.010 62.113 62.100 0.004 0.000 0.955 278 T CB 1.066 69.928 68.868 -0.010 0.000 1.060 278 T HN 0.600 nan 8.240 nan 0.000 0.531 279 A N 0.384 123.206 122.820 0.002 0.000 1.898 279 A HA -0.017 4.197 4.320 -0.177 0.000 0.216 279 A C 2.025 179.593 177.584 -0.027 0.000 1.181 279 A CA 1.496 53.529 52.037 -0.006 0.000 0.620 279 A CB -1.093 17.884 19.000 -0.039 0.000 0.819 279 A HN 0.872 nan 8.150 nan 0.000 0.442 280 D N -0.153 120.204 120.400 -0.072 0.000 2.144 280 D HA -0.147 4.387 4.640 -0.177 0.000 0.199 280 D C 2.148 178.459 176.300 0.018 0.000 0.984 280 D CA 1.467 55.429 54.000 -0.064 0.000 0.834 280 D CB -0.362 40.382 40.800 -0.094 0.000 0.955 280 D HN 0.657 nan 8.370 nan 0.000 0.465 281 Q N -0.005 119.797 119.800 0.002 0.000 2.245 281 Q HA 0.090 4.323 4.340 -0.177 0.000 0.201 281 Q C 2.102 178.111 176.000 0.015 0.000 0.955 281 Q CA 1.020 56.816 55.803 -0.012 0.000 0.870 281 Q CB 0.059 28.773 28.738 -0.040 0.000 0.945 281 Q HN 0.203 nan 8.270 nan 0.000 0.461 282 A N 0.893 123.765 122.820 0.088 0.000 1.929 282 A HA -0.152 4.061 4.320 -0.177 0.000 0.216 282 A C 1.706 179.494 177.584 0.340 0.000 1.176 282 A CA 0.618 52.785 52.037 0.217 0.000 0.628 282 A CB -0.888 18.254 19.000 0.238 0.000 0.816 282 A HN 0.651 nan 8.150 nan 0.000 0.444 283 W N 1.385 122.709 121.300 0.040 0.000 2.381 283 W HA -0.148 4.409 4.660 -0.172 0.000 0.301 283 W C 0.579 177.105 176.519 0.011 0.000 1.205 283 W CA 1.848 59.196 57.345 0.004 0.000 1.285 283 W CB -0.173 29.204 29.460 -0.139 0.000 1.133 283 W HN 0.403 nan 8.180 nan 0.000 0.521 284 D N 0.417 120.856 120.400 0.065 0.000 2.309 284 D HA -0.137 4.397 4.640 -0.177 0.000 0.212 284 D C 2.200 178.378 176.300 -0.204 0.000 0.968 284 D CA 0.896 54.838 54.000 -0.097 0.000 0.882 284 D CB -0.440 40.308 40.800 -0.087 0.000 0.918 284 D HN 0.061 nan 8.370 nan 0.000 0.503 285 V N 1.032 120.834 119.914 -0.186 0.000 2.720 285 V HA -0.213 3.801 4.120 -0.177 0.000 0.256 285 V C 2.350 178.263 176.094 -0.302 0.000 1.082 285 V CA 0.896 62.971 62.300 -0.376 0.000 1.101 285 V CB -0.312 31.041 31.823 -0.784 0.000 0.693 285 V HN 0.204 nan 8.190 nan 0.000 0.479 286 I N -0.211 120.278 120.570 -0.134 0.000 2.163 286 I HA -0.230 3.834 4.170 -0.177 0.000 0.240 286 I C 2.717 178.734 176.117 -0.168 0.000 1.081 286 I CA 1.839 63.066 61.300 -0.121 0.000 1.353 286 I CB -0.449 37.343 38.000 -0.347 0.000 1.054 286 I HN 0.199 nan 8.210 nan 0.000 0.407 287 R N 0.598 120.867 120.500 -0.386 0.000 2.096 287 R HA -0.234 4.000 4.340 -0.177 0.000 0.240 287 R C 2.364 178.433 176.300 -0.385 0.000 1.139 287 R CA 1.630 57.279 56.100 -0.751 0.000 0.952 287 R CB -0.111 29.512 30.300 -1.128 0.000 0.854 287 R HN 0.326 nan 8.270 nan 0.000 0.436 288 Q N -0.111 119.501 119.800 -0.313 0.000 2.016 288 Q HA -0.112 4.122 4.340 -0.177 0.000 0.200 288 Q C 2.287 178.184 176.000 -0.170 0.000 0.978 288 Q CA 2.344 58.004 55.803 -0.240 0.000 0.833 288 Q CB -0.658 27.930 28.738 -0.250 0.000 0.895 288 Q HN 0.617 nan 8.270 nan 0.000 0.427 289 T N -1.598 112.850 114.554 -0.176 0.000 2.833 289 T HA -0.058 4.186 4.350 -0.177 0.000 0.269 289 T C 2.160 176.915 174.700 0.092 0.000 1.054 289 T CA 1.458 63.524 62.100 -0.057 0.000 1.135 289 T CB -0.284 68.462 68.868 -0.203 0.000 0.869 289 T HN 0.014 nan 8.240 nan 0.000 0.466 290 S N 1.471 117.203 115.700 0.053 0.000 2.387 290 S HA -0.047 4.317 4.470 -0.177 0.000 0.230 290 S C 2.074 176.762 174.600 0.147 0.000 1.035 290 S CA 1.139 59.421 58.200 0.136 0.000 1.014 290 S CB -0.224 63.095 63.200 0.199 0.000 0.836 290 S HN 0.604 nan 8.310 nan 0.000 0.466 291 R N -0.048 120.492 120.500 0.067 0.000 2.365 291 R HA 0.221 4.454 4.340 -0.177 0.000 0.223 291 R C 0.282 176.553 176.300 -0.049 0.000 0.899 291 R CA -0.121 56.001 56.100 0.036 0.000 1.059 291 R CB 0.224 30.519 30.300 -0.008 0.000 1.086 291 R HN 0.165 nan 8.270 nan 0.000 0.522 292 Q N 2.321 122.096 119.800 -0.041 0.000 2.286 292 Q HA -0.023 4.211 4.340 -0.177 0.000 0.267 292 Q C -0.674 175.270 176.000 -0.092 0.000 1.028 292 Q CA 0.192 55.928 55.803 -0.113 0.000 0.901 292 Q CB 0.648 29.338 28.738 -0.081 0.000 1.183 292 Q HN 0.004 nan 8.270 nan 0.000 0.392 293 D N 4.136 124.427 120.400 -0.181 0.000 2.425 293 D HA -0.027 4.507 4.640 -0.177 0.000 0.247 293 D C 0.186 176.440 176.300 -0.077 0.000 1.147 293 D CA 0.165 54.122 54.000 -0.072 0.000 0.879 293 D CB 0.847 41.623 40.800 -0.040 0.000 1.179 293 D HN 0.754 nan 8.370 nan 0.000 0.456 294 L N 3.466 124.662 121.223 -0.045 0.000 2.529 294 L HA 0.054 4.288 4.340 -0.177 0.000 0.223 294 L C 1.829 178.674 176.870 -0.042 0.000 1.113 294 L CA -0.038 54.748 54.840 -0.090 0.000 0.861 294 L CB -0.103 41.857 42.059 -0.164 0.000 1.012 294 L HN 0.379 nan 8.230 nan 0.000 0.461 295 N N 0.086 118.843 118.700 0.095 0.000 2.405 295 N HA -0.041 4.593 4.740 -0.177 0.000 0.175 295 N C 1.816 177.475 175.510 0.249 0.000 1.051 295 N CA 0.437 53.640 53.050 0.255 0.000 0.899 295 N CB 0.374 39.154 38.487 0.490 0.000 1.000 295 N HN 0.172 nan 8.380 nan 0.000 0.451 296 L N 2.381 123.697 121.223 0.154 0.000 2.012 296 L HA -0.133 4.101 4.340 -0.177 0.000 0.210 296 L C 2.452 179.338 176.870 0.026 0.000 1.073 296 L CA 1.707 56.612 54.840 0.108 0.000 0.748 296 L CB -0.418 41.638 42.059 -0.006 0.000 0.891 296 L HN 0.032 nan 8.230 nan 0.000 0.431 297 R N -0.768 119.695 120.500 -0.062 0.000 2.115 297 R HA -0.112 4.122 4.340 -0.177 0.000 0.230 297 R C 2.146 178.365 176.300 -0.134 0.000 1.111 297 R CA 1.526 57.566 56.100 -0.098 0.000 0.976 297 R CB -0.272 29.949 30.300 -0.131 0.000 0.870 297 R HN 0.496 nan 8.270 nan 0.000 0.445 298 L N -0.659 120.410 121.223 -0.257 0.000 2.131 298 L HA -0.011 4.223 4.340 -0.177 0.000 0.206 298 L C 1.235 177.834 176.870 -0.452 0.000 1.087 298 L CA 0.967 55.464 54.840 -0.573 0.000 0.767 298 L CB -0.075 41.328 42.059 -1.093 0.000 0.917 298 L HN 0.152 nan 8.230 nan 0.000 0.441 299 F N -2.167 117.872 119.950 0.148 0.000 2.682 299 F HA 0.120 4.540 4.527 -0.179 0.000 0.308 299 F C 1.660 177.468 175.800 0.013 0.000 1.093 299 F CA -0.309 57.791 58.000 0.167 0.000 1.244 299 F CB -0.067 39.098 39.000 0.275 0.000 1.052 299 F HN -0.154 nan 8.300 nan 0.000 0.573 300 L N 2.173 123.466 121.223 0.118 0.000 2.012 300 L HA -0.056 4.178 4.340 -0.177 0.000 0.210 300 L C -0.645 176.238 176.870 0.022 0.000 1.073 300 L CA 2.340 57.200 54.840 0.033 0.000 0.748 300 L CB -1.631 40.440 42.059 0.021 0.000 0.891 300 L HN -0.101 nan 8.230 nan 0.000 0.431 301 P HA -0.133 nan 4.420 nan 0.000 0.216 301 P C 1.654 178.979 177.300 0.042 0.000 1.153 301 P CA 1.918 65.038 63.100 0.034 0.000 0.858 301 P CB -0.189 31.535 31.700 0.041 0.000 0.789 302 T N -0.322 114.288 114.554 0.093 0.000 2.746 302 T HA -0.101 4.143 4.350 -0.177 0.000 0.267 302 T C 1.749 176.477 174.700 0.046 0.000 1.039 302 T CA 1.076 63.243 62.100 0.111 0.000 1.142 302 T CB -0.904 68.123 68.868 0.265 0.000 0.866 302 T HN 0.058 nan 8.240 nan 0.000 0.444 303 L N 0.527 121.732 121.223 -0.031 0.000 2.093 303 L HA -0.125 4.109 4.340 -0.177 0.000 0.208 303 L C 2.811 179.633 176.870 -0.081 0.000 1.085 303 L CA 1.324 56.077 54.840 -0.145 0.000 0.755 303 L CB -0.460 41.415 42.059 -0.307 0.000 0.904 303 L HN 0.321 nan 8.230 nan 0.000 0.435 304 Q N -0.588 119.184 119.800 -0.046 0.000 2.123 304 Q HA -0.099 4.135 4.340 -0.177 0.000 0.199 304 Q C 2.456 178.441 176.000 -0.025 0.000 0.966 304 Q CA 1.300 57.082 55.803 -0.036 0.000 0.845 304 Q CB -0.191 28.532 28.738 -0.025 0.000 0.907 304 Q HN 0.529 nan 8.270 nan 0.000 0.439 305 A N 1.191 124.004 122.820 -0.012 0.000 1.902 305 A HA -0.130 4.084 4.320 -0.177 0.000 0.217 305 A C 2.291 179.869 177.584 -0.010 0.000 1.181 305 A CA 1.616 53.647 52.037 -0.010 0.000 0.623 305 A CB -0.827 18.171 19.000 -0.004 0.000 0.818 305 A HN 0.387 nan 8.150 nan 0.000 0.443 306 A N -0.532 122.287 122.820 -0.002 0.000 1.972 306 A HA -0.057 4.157 4.320 -0.177 0.000 0.219 306 A C 2.247 179.828 177.584 -0.005 0.000 1.169 306 A CA 2.303 54.344 52.037 0.007 0.000 0.635 306 A CB -1.000 18.021 19.000 0.036 0.000 0.810 306 A HN 0.819 nan 8.150 nan 0.000 0.446 307 T N -2.591 111.950 114.554 -0.022 0.000 3.069 307 T HA 0.074 4.318 4.350 -0.177 0.000 0.252 307 T C 1.672 176.352 174.700 -0.034 0.000 1.053 307 T CA 0.946 63.027 62.100 -0.032 0.000 0.964 307 T CB -0.319 68.518 68.868 -0.051 0.000 1.005 307 T HN 0.567 nan 8.240 nan 0.000 0.532 308 S N 1.398 117.082 115.700 -0.028 0.000 2.400 308 S HA 0.029 4.393 4.470 -0.177 0.000 0.232 308 S C 2.062 176.646 174.600 -0.026 0.000 1.025 308 S CA 1.030 59.214 58.200 -0.027 0.000 0.993 308 S CB -1.033 62.154 63.200 -0.022 0.000 0.808 308 S HN 0.637 nan 8.310 nan 0.000 0.478 309 G N 0.435 109.221 108.800 -0.023 0.000 3.233 309 G HA2 0.486 4.340 3.960 -0.177 0.000 0.234 309 G HA3 0.486 4.340 3.960 -0.177 0.000 0.234 309 G C 0.176 175.061 174.900 -0.024 0.000 1.137 309 G CA -0.523 44.564 45.100 -0.022 0.000 0.763 309 G HN 0.411 nan 8.290 nan 0.000 0.549 310 L N 1.688 122.893 121.223 -0.030 0.000 2.439 310 L HA 0.334 4.568 4.340 -0.177 0.000 0.261 310 L C 1.265 178.111 176.870 -0.041 0.000 1.153 310 L CA -0.736 54.083 54.840 -0.035 0.000 0.808 310 L CB 1.020 43.054 42.059 -0.043 0.000 1.126 310 L HN 0.125 nan 8.230 nan 0.000 0.460 311 T N -2.026 112.503 114.554 -0.041 0.000 2.900 311 T HA -0.036 4.208 4.350 -0.177 0.000 0.307 311 T C 0.842 175.507 174.700 -0.058 0.000 1.065 311 T CA -0.554 61.520 62.100 -0.044 0.000 1.105 311 T CB 1.063 69.908 68.868 -0.039 0.000 0.979 311 T HN 0.623 nan 8.240 nan 0.000 0.544 312 Q N 1.226 120.993 119.800 -0.055 0.000 2.156 312 Q HA -0.218 4.016 4.340 -0.177 0.000 0.211 312 Q C 2.084 178.033 176.000 -0.084 0.000 0.995 312 Q CA 2.607 58.371 55.803 -0.065 0.000 0.877 312 Q CB -0.757 27.949 28.738 -0.053 0.000 0.920 312 Q HN 0.960 nan 8.270 nan 0.000 0.416 313 S N -0.248 115.405 115.700 -0.079 0.000 2.631 313 S HA 0.023 4.387 4.470 -0.177 0.000 0.217 313 S C 0.252 174.775 174.600 -0.128 0.000 0.958 313 S CA -0.237 57.906 58.200 -0.095 0.000 0.920 313 S CB 0.132 63.292 63.200 -0.067 0.000 0.776 313 S HN 0.188 nan 8.310 nan 0.000 0.517 314 D N 2.743 123.065 120.400 -0.131 0.000 2.317 314 D HA 0.256 4.790 4.640 -0.177 0.000 0.252 314 D C -1.804 174.343 176.300 -0.254 0.000 1.174 314 D CA -2.104 51.802 54.000 -0.157 0.000 0.866 314 D CB 1.774 42.509 40.800 -0.108 0.000 1.127 314 D HN 0.031 nan 8.370 nan 0.000 0.467 315 P HA -0.037 nan 4.420 nan 0.000 0.218 315 P C 1.155 178.151 177.300 -0.506 0.000 1.149 315 P CA 0.900 63.569 63.100 -0.719 0.000 0.817 315 P CB 0.326 31.200 31.700 -1.377 0.000 0.785 316 R N -0.472 119.854 120.500 -0.289 0.000 2.105 316 R HA -0.112 4.122 4.340 -0.177 0.000 0.239 316 R C 2.497 178.722 176.300 -0.125 0.000 1.135 316 R CA 1.273 57.299 56.100 -0.123 0.000 0.967 316 R CB -0.492 29.781 30.300 -0.045 0.000 0.861 316 R HN 0.148 nan 8.270 nan 0.000 0.442 317 R N 0.987 121.398 120.500 -0.148 0.000 2.090 317 R HA -0.102 4.132 4.340 -0.177 0.000 0.228 317 R C 1.994 178.210 176.300 -0.141 0.000 1.110 317 R CA 1.297 57.323 56.100 -0.123 0.000 0.973 317 R CB 0.114 30.348 30.300 -0.109 0.000 0.869 317 R HN 0.286 nan 8.270 nan 0.000 0.440 318 Q N 0.278 119.961 119.800 -0.196 0.000 2.079 318 Q HA -0.130 4.104 4.340 -0.177 0.000 0.200 318 Q C 2.219 178.116 176.000 -0.171 0.000 0.974 318 Q CA 1.375 57.057 55.803 -0.201 0.000 0.840 318 Q CB -0.029 28.539 28.738 -0.283 0.000 0.898 318 Q HN 0.374 nan 8.270 nan 0.000 0.430 319 L N -0.031 121.100 121.223 -0.153 0.000 2.083 319 L HA -0.177 4.056 4.340 -0.177 0.000 0.209 319 L C 2.302 179.125 176.870 -0.079 0.000 1.083 319 L CA 0.777 55.573 54.840 -0.073 0.000 0.752 319 L CB -0.355 41.723 42.059 0.033 0.000 0.899 319 L HN 0.118 nan 8.230 nan 0.000 0.433 320 V N -0.611 119.246 119.914 -0.095 0.000 2.358 320 V HA -0.201 3.813 4.120 -0.177 0.000 0.246 320 V C 2.471 178.525 176.094 -0.067 0.000 1.047 320 V CA 1.426 63.670 62.300 -0.092 0.000 1.035 320 V CB -0.441 31.320 31.823 -0.104 0.000 0.658 320 V HN 0.415 nan 8.190 nan 0.000 0.452 321 E N 0.250 120.404 120.200 -0.076 0.000 2.110 321 E HA -0.181 4.063 4.350 -0.177 0.000 0.193 321 E C 2.307 178.874 176.600 -0.054 0.000 0.988 321 E CA 1.828 58.191 56.400 -0.063 0.000 0.804 321 E CB -0.591 29.063 29.700 -0.076 0.000 0.745 321 E HN 0.609 nan 8.360 nan 0.000 0.458 322 T N 2.097 116.602 114.554 -0.080 0.000 2.684 322 T HA -0.136 4.108 4.350 -0.177 0.000 0.267 322 T C 2.146 176.833 174.700 -0.022 0.000 1.036 322 T CA 1.021 63.068 62.100 -0.090 0.000 1.148 322 T CB -0.255 68.522 68.868 -0.150 0.000 0.863 322 T HN 0.111 nan 8.240 nan 0.000 0.436 323 L N 0.576 121.807 121.223 0.014 0.000 2.141 323 L HA -0.066 4.168 4.340 -0.177 0.000 0.209 323 L C 2.904 179.861 176.870 0.145 0.000 1.094 323 L CA 1.025 55.947 54.840 0.137 0.000 0.763 323 L CB -1.021 41.098 42.059 0.101 0.000 0.908 323 L HN 0.257 nan 8.230 nan 0.000 0.437 324 T N -0.541 114.047 114.554 0.056 0.000 2.833 324 T HA -0.158 4.086 4.350 -0.177 0.000 0.269 324 T C 1.947 176.677 174.700 0.050 0.000 1.054 324 T CA 1.185 63.306 62.100 0.035 0.000 1.135 324 T CB -0.144 68.723 68.868 -0.002 0.000 0.869 324 T HN 0.293 nan 8.240 nan 0.000 0.466 325 R N -1.002 119.537 120.500 0.066 0.000 2.275 325 R HA 0.070 4.304 4.340 -0.177 0.000 0.199 325 R C 0.182 176.571 176.300 0.149 0.000 0.989 325 R CA -0.009 56.132 56.100 0.068 0.000 1.016 325 R CB 0.162 30.485 30.300 0.037 0.000 0.918 325 R HN 0.306 nan 8.270 nan 0.000 0.473 326 W N 2.387 123.658 121.300 -0.049 0.000 2.417 326 W HA 0.088 4.642 4.660 -0.177 0.000 0.317 326 W C 0.239 176.728 176.519 -0.051 0.000 1.121 326 W CA -1.605 55.710 57.345 -0.050 0.000 1.208 326 W CB 0.973 30.404 29.460 -0.049 0.000 1.253 326 W HN 0.066 nan 8.180 nan 0.000 0.533 327 D N 1.780 122.022 120.400 -0.264 0.000 2.347 327 D HA 0.100 4.634 4.640 -0.177 0.000 0.213 327 D C 1.648 177.469 176.300 -0.798 0.000 0.985 327 D CA 0.806 54.565 54.000 -0.402 0.000 0.879 327 D CB -0.294 40.352 40.800 -0.255 0.000 0.919 327 D HN 0.742 nan 8.370 nan 0.000 0.526 328 G N -0.020 107.679 108.800 -1.835 0.000 2.176 328 G HA2 -0.222 3.632 3.960 -0.177 0.000 0.253 328 G HA3 -0.222 3.632 3.960 -0.177 0.000 0.253 328 G C -0.087 174.133 174.900 -1.133 0.000 0.979 328 G CA 0.099 43.949 45.100 -2.084 0.000 0.641 328 G HN 0.328 nan 8.290 nan 0.000 0.530 329 I N 2.003 122.146 120.570 -0.711 0.000 2.291 329 I HA 0.245 4.309 4.170 -0.177 0.000 0.292 329 I C 0.175 176.241 176.117 -0.086 0.000 1.064 329 I CA -1.139 59.983 61.300 -0.296 0.000 1.269 329 I CB 0.268 38.145 38.000 -0.205 0.000 1.418 329 I HN 0.026 nan 8.210 nan 0.000 0.485 330 N N 7.385 126.011 118.700 -0.122 0.000 2.513 330 N HA 0.417 5.051 4.740 -0.177 0.000 0.268 330 N C -0.537 174.932 175.510 -0.068 0.000 1.180 330 N CA 0.010 52.912 53.050 -0.248 0.000 0.948 330 N CB 1.618 39.526 38.487 -0.965 0.000 1.083 330 N HN 0.435 nan 8.380 nan 0.000 0.455 331 L N 2.076 123.341 121.223 0.070 0.000 2.422 331 L HA 0.457 4.690 4.340 -0.177 0.000 0.264 331 L C 0.001 177.124 176.870 0.421 0.000 0.984 331 L CA -0.797 54.181 54.840 0.230 0.000 0.819 331 L CB 2.084 44.234 42.059 0.151 0.000 1.330 331 L HN 0.207 nan 8.230 nan 0.000 0.410 332 L N 2.081 123.526 121.223 0.370 0.000 2.452 332 L HA 0.228 4.462 4.340 -0.177 0.000 0.267 332 L C 0.341 177.326 176.870 0.191 0.000 1.188 332 L CA -0.270 54.744 54.840 0.290 0.000 0.821 332 L CB 0.409 42.576 42.059 0.180 0.000 1.102 332 L HN 0.617 nan 8.230 nan 0.000 0.470 333 N N 0.795 119.581 118.700 0.143 0.000 2.434 333 N HA 0.029 4.662 4.740 -0.177 0.000 0.266 333 N C 0.403 175.957 175.510 0.073 0.000 1.223 333 N CA -0.449 52.661 53.050 0.099 0.000 0.972 333 N CB 0.805 39.339 38.487 0.079 0.000 1.207 333 N HN 0.489 nan 8.380 nan 0.000 0.525 334 D N 0.071 120.506 120.400 0.059 0.000 2.311 334 D HA -0.157 4.377 4.640 -0.177 0.000 0.212 334 D C 0.781 177.104 176.300 0.038 0.000 0.972 334 D CA 0.945 54.974 54.000 0.048 0.000 0.887 334 D CB -0.101 40.723 40.800 0.040 0.000 0.915 334 D HN 0.598 nan 8.370 nan 0.000 0.497 335 D N -0.489 119.931 120.400 0.033 0.000 2.348 335 D HA -0.007 4.526 4.640 -0.177 0.000 0.216 335 D C 1.658 177.965 176.300 0.013 0.000 0.970 335 D CA 0.953 54.965 54.000 0.020 0.000 0.889 335 D CB -0.528 40.281 40.800 0.015 0.000 0.912 335 D HN 0.169 nan 8.370 nan 0.000 0.524 336 G N 0.172 108.984 108.800 0.020 0.000 2.168 336 G HA2 -0.338 3.516 3.960 -0.177 0.000 0.263 336 G HA3 -0.338 3.516 3.960 -0.177 0.000 0.263 336 G C 1.146 176.032 174.900 -0.024 0.000 0.977 336 G CA 0.739 45.846 45.100 0.012 0.000 0.659 336 G HN 0.387 nan 8.290 nan 0.000 0.533 337 K N -0.583 119.792 120.400 -0.041 0.000 2.462 337 K HA 0.187 4.401 4.320 -0.177 0.000 0.201 337 K C 1.272 177.787 176.600 -0.142 0.000 1.268 337 K CA 1.404 57.639 56.287 -0.087 0.000 0.933 337 K CB 0.476 32.939 32.500 -0.061 0.000 1.162 337 K HN 0.731 nan 8.250 nan 0.000 0.527 338 T N -2.115 112.387 114.554 -0.086 0.000 2.942 338 T HA 0.507 4.750 4.350 -0.177 0.000 0.289 338 T C -0.547 174.165 174.700 0.020 0.000 1.044 338 T CA -0.773 61.280 62.100 -0.079 0.000 1.023 338 T CB 1.685 70.553 68.868 0.000 0.000 1.123 338 T HN -0.065 nan 8.240 nan 0.000 0.512 339 W N 1.193 122.508 121.300 0.025 0.000 2.381 339 W HA 0.389 4.940 4.660 -0.181 0.000 0.329 339 W C 1.561 178.082 176.519 0.004 0.000 1.157 339 W CA -1.116 56.250 57.345 0.035 0.000 1.240 339 W CB 0.997 30.486 29.460 0.048 0.000 1.199 339 W HN 0.921 nan 8.180 nan 0.000 0.579 340 Q N 0.548 120.506 119.800 0.264 0.000 2.167 340 Q HA -0.136 4.098 4.340 -0.177 0.000 0.202 340 Q C 0.358 176.369 176.000 0.018 0.000 0.970 340 Q CA 1.100 56.974 55.803 0.119 0.000 0.855 340 Q CB 0.327 29.133 28.738 0.114 0.000 0.911 340 Q HN 0.282 nan 8.270 nan 0.000 0.438 341 Q N -0.462 119.306 119.800 -0.053 0.000 2.365 341 Q HA 0.239 4.473 4.340 -0.177 0.000 0.269 341 Q C -2.186 173.623 176.000 -0.318 0.000 1.061 341 Q CA -1.904 53.712 55.803 -0.313 0.000 0.816 341 Q CB 1.754 30.081 28.738 -0.685 0.000 1.325 341 Q HN -0.015 nan 8.270 nan 0.000 0.446 342 P HA 0.108 nan 4.420 nan 0.000 0.258 342 P C 0.865 178.013 177.300 -0.252 0.000 1.416 342 P CA 0.148 63.158 63.100 -0.149 0.000 0.927 342 P CB 0.166 31.927 31.700 0.102 0.000 1.444 343 G N 0.871 109.255 108.800 -0.693 0.000 2.421 343 G HA2 -0.241 3.613 3.960 -0.177 0.000 0.216 343 G HA3 -0.241 3.613 3.960 -0.177 0.000 0.216 343 G C 1.606 176.424 174.900 -0.137 0.000 1.171 343 G CA 0.721 45.407 45.100 -0.691 0.000 0.775 343 G HN 0.227 nan 8.290 nan 0.000 0.543 344 S N 1.099 116.776 115.700 -0.038 0.000 2.368 344 S HA -0.032 4.332 4.470 -0.177 0.000 0.225 344 S C 2.772 177.271 174.600 -0.168 0.000 1.030 344 S CA 1.248 59.496 58.200 0.080 0.000 0.999 344 S CB -0.394 62.946 63.200 0.233 0.000 0.844 344 S HN 0.592 nan 8.310 nan 0.000 0.459 345 A N 1.195 123.979 122.820 -0.060 0.000 1.930 345 A HA 0.002 4.216 4.320 -0.177 0.000 0.217 345 A C 2.055 179.620 177.584 -0.033 0.000 1.175 345 A CA 1.015 53.011 52.037 -0.068 0.000 0.627 345 A CB -0.643 18.344 19.000 -0.022 0.000 0.815 345 A HN 0.480 nan 8.150 nan 0.000 0.443 346 I N -0.511 120.075 120.570 0.027 0.000 2.179 346 I HA -0.258 3.806 4.170 -0.177 0.000 0.242 346 I C 2.381 178.575 176.117 0.129 0.000 1.088 346 I CA 1.132 62.500 61.300 0.114 0.000 1.357 346 I CB -0.284 37.786 38.000 0.116 0.000 1.051 346 I HN 0.286 nan 8.210 nan 0.000 0.409 347 L N 0.309 121.582 121.223 0.083 0.000 2.056 347 L HA -0.240 3.994 4.340 -0.177 0.000 0.207 347 L C 2.383 179.304 176.870 0.085 0.000 1.078 347 L CA 1.671 56.615 54.840 0.173 0.000 0.749 347 L CB -0.766 41.442 42.059 0.248 0.000 0.901 347 L HN 0.398 nan 8.230 nan 0.000 0.433 348 N N -0.071 118.458 118.700 -0.284 0.000 2.069 348 N HA -0.180 4.454 4.740 -0.177 0.000 0.191 348 N C 1.796 177.291 175.510 -0.025 0.000 1.031 348 N CA 1.508 54.365 53.050 -0.321 0.000 0.852 348 N CB 0.160 38.291 38.487 -0.592 0.000 1.018 348 N HN 0.064 nan 8.380 nan 0.000 0.423 349 V N -0.181 119.741 119.914 0.014 0.000 2.453 349 V HA -0.160 3.854 4.120 -0.177 0.000 0.247 349 V C 1.862 178.016 176.094 0.098 0.000 1.048 349 V CA 1.546 63.879 62.300 0.055 0.000 1.049 349 V CB -0.809 31.056 31.823 0.070 0.000 0.672 349 V HN 0.527 nan 8.190 nan 0.000 0.457 350 W N 0.400 121.702 121.300 0.004 0.000 2.381 350 W HA -0.153 4.400 4.660 -0.179 0.000 0.301 350 W C 2.073 178.577 176.519 -0.025 0.000 1.205 350 W CA 1.475 58.826 57.345 0.011 0.000 1.285 350 W CB -0.270 29.207 29.460 0.029 0.000 1.133 350 W HN 0.199 nan 8.180 nan 0.000 0.521 351 L N 0.673 121.862 121.223 -0.057 0.000 2.056 351 L HA -0.116 4.117 4.340 -0.177 0.000 0.207 351 L C 2.360 179.053 176.870 -0.295 0.000 1.078 351 L CA 2.632 57.272 54.840 -0.334 0.000 0.749 351 L CB -1.384 40.665 42.059 -0.016 0.000 0.901 351 L HN -0.062 nan 8.230 nan 0.000 0.433 352 T N -1.422 113.057 114.554 -0.126 0.000 2.684 352 T HA -0.215 4.028 4.350 -0.177 0.000 0.267 352 T C 2.092 176.705 174.700 -0.145 0.000 1.036 352 T CA 1.767 63.816 62.100 -0.085 0.000 1.148 352 T CB -0.385 68.470 68.868 -0.022 0.000 0.863 352 T HN 0.488 nan 8.240 nan 0.000 0.436 353 S N 0.395 115.986 115.700 -0.181 0.000 2.382 353 S HA -0.091 4.273 4.470 -0.177 0.000 0.228 353 S C 2.165 176.600 174.600 -0.275 0.000 1.027 353 S CA 0.912 59.002 58.200 -0.183 0.000 0.991 353 S CB -0.346 62.777 63.200 -0.128 0.000 0.823 353 S HN 0.215 nan 8.310 nan 0.000 0.469 354 M N 0.905 120.210 119.600 -0.492 0.000 2.117 354 M HA -0.012 4.361 4.480 -0.177 0.000 0.262 354 M C 2.161 178.249 176.300 -0.354 0.000 1.065 354 M CA 1.284 56.267 55.300 -0.529 0.000 1.114 354 M CB -1.449 30.603 32.600 -0.913 0.000 1.361 354 M HN 0.381 nan 8.290 nan 0.000 0.408 355 L N -0.305 120.746 121.223 -0.287 0.000 2.056 355 L HA -0.210 4.024 4.340 -0.177 0.000 0.207 355 L C 2.550 179.343 176.870 -0.130 0.000 1.078 355 L CA 1.230 55.968 54.840 -0.171 0.000 0.749 355 L CB -0.761 41.247 42.059 -0.085 0.000 0.901 355 L HN 0.295 nan 8.230 nan 0.000 0.433 356 K N 0.689 121.018 120.400 -0.117 0.000 2.113 356 K HA -0.200 4.014 4.320 -0.177 0.000 0.208 356 K C 2.167 178.705 176.600 -0.102 0.000 1.047 356 K CA 1.557 57.794 56.287 -0.084 0.000 0.928 356 K CB 0.007 32.465 32.500 -0.071 0.000 0.716 356 K HN 0.216 nan 8.250 nan 0.000 0.446 357 R N -0.301 120.115 120.500 -0.139 0.000 2.275 357 R HA -0.002 4.232 4.340 -0.177 0.000 0.199 357 R C 1.714 177.900 176.300 -0.191 0.000 0.989 357 R CA 1.336 57.355 56.100 -0.135 0.000 1.016 357 R CB 0.265 30.492 30.300 -0.122 0.000 0.918 357 R HN 0.495 nan 8.270 nan 0.000 0.473 358 T N -3.504 110.901 114.554 -0.248 0.000 3.409 358 T HA 0.077 4.321 4.350 -0.177 0.000 0.188 358 T C 1.792 176.356 174.700 -0.228 0.000 0.929 358 T CA 0.091 61.989 62.100 -0.336 0.000 1.184 358 T CB -0.627 67.897 68.868 -0.574 0.000 1.570 358 T HN -0.165 nan 8.240 nan 0.000 0.367 359 V N 2.353 122.147 119.914 -0.199 0.000 2.282 359 V HA -0.156 3.857 4.120 -0.177 0.000 0.249 359 V C 2.958 178.992 176.094 -0.100 0.000 1.057 359 V CA 1.962 64.171 62.300 -0.152 0.000 1.032 359 V CB -1.186 30.576 31.823 -0.102 0.000 0.645 359 V HN 0.461 nan 8.190 nan 0.000 0.447 360 V N 0.354 120.243 119.914 -0.042 0.000 2.392 360 V HA -0.275 3.739 4.120 -0.177 0.000 0.249 360 V C 2.673 178.745 176.094 -0.037 0.000 1.059 360 V CA 2.149 64.449 62.300 0.000 0.000 1.051 360 V CB -1.104 30.720 31.823 0.001 0.000 0.658 360 V HN 0.585 nan 8.190 nan 0.000 0.455 361 A N -0.470 122.309 122.820 -0.068 0.000 2.014 361 A HA 0.119 4.332 4.320 -0.177 0.000 0.218 361 A C 2.269 179.813 177.584 -0.067 0.000 1.163 361 A CA 1.470 53.469 52.037 -0.064 0.000 0.652 361 A CB -0.437 18.519 19.000 -0.072 0.000 0.808 361 A HN 0.556 nan 8.150 nan 0.000 0.449 362 A N -0.763 122.004 122.820 -0.088 0.000 2.123 362 A HA 0.409 4.623 4.320 -0.177 0.000 0.214 362 A C 0.714 178.247 177.584 -0.085 0.000 1.152 362 A CA 0.546 52.530 52.037 -0.089 0.000 0.728 362 A CB -0.183 18.749 19.000 -0.113 0.000 0.814 362 A HN 0.260 nan 8.150 nan 0.000 0.464 363 V N 1.365 121.234 119.914 -0.076 0.000 2.483 363 V HA 0.331 4.345 4.120 -0.177 0.000 0.295 363 V C -2.578 173.502 176.094 -0.024 0.000 1.035 363 V CA -2.054 60.209 62.300 -0.061 0.000 0.896 363 V CB 1.409 33.209 31.823 -0.039 0.000 0.986 363 V HN 0.144 nan 8.190 nan 0.000 0.447 364 P HA 0.202 nan 4.420 nan 0.000 0.271 364 P C -0.125 177.195 177.300 0.034 0.000 1.216 364 P CA -0.131 62.988 63.100 0.031 0.000 0.771 364 P CB 0.318 32.062 31.700 0.072 0.000 0.864 365 M N 5.366 124.939 119.600 -0.045 0.000 2.250 365 M HA 0.044 4.418 4.480 -0.177 0.000 0.337 365 M C -1.285 174.858 176.300 -0.262 0.000 1.161 365 M CA -0.493 54.725 55.300 -0.137 0.000 1.088 365 M CB 0.102 32.639 32.600 -0.105 0.000 1.639 365 M HN 0.295 nan 8.290 nan 0.000 0.447 366 P HA 0.162 nan 4.420 nan 0.000 0.266 366 P C 0.268 177.189 177.300 -0.633 0.000 1.561 366 P CA 0.184 63.023 63.100 -0.435 0.000 1.089 366 P CB -0.069 31.410 31.700 -0.368 0.000 1.534 367 F N 2.056 121.656 119.950 -0.584 0.000 2.293 367 F HA -0.142 4.278 4.527 -0.179 0.000 0.300 367 F C 2.195 177.569 175.800 -0.709 0.000 1.086 367 F CA 1.334 58.631 58.000 -1.171 0.000 1.375 367 F CB -0.950 37.398 39.000 -1.086 0.000 1.045 367 F HN 0.031 nan 8.300 nan 0.000 0.516 368 D N 1.178 121.481 120.400 -0.162 0.000 2.133 368 D HA -0.256 4.278 4.640 -0.177 0.000 0.195 368 D C 1.624 177.943 176.300 0.032 0.000 0.997 368 D CA 1.435 55.446 54.000 0.017 0.000 0.840 368 D CB -0.806 39.987 40.800 -0.012 0.000 0.947 368 D HN 0.251 nan 8.370 nan 0.000 0.452 369 K N -0.414 119.945 120.400 -0.068 0.000 2.218 369 K HA -0.143 4.071 4.320 -0.177 0.000 0.205 369 K C 1.913 178.590 176.600 0.128 0.000 1.046 369 K CA 1.263 57.565 56.287 0.024 0.000 0.933 369 K CB -0.266 32.248 32.500 0.023 0.000 0.728 369 K HN 0.286 nan 8.250 nan 0.000 0.454 370 W N -0.506 120.705 121.300 -0.149 0.000 2.525 370 W HA -0.081 4.478 4.660 -0.167 0.000 0.259 370 W C 0.739 176.955 176.519 -0.504 0.000 1.253 370 W CA 0.556 57.697 57.345 -0.341 0.000 1.262 370 W CB -0.651 28.430 29.460 -0.632 0.000 1.122 370 W HN 0.123 nan 8.180 nan 0.000 0.607 371 Y N 0.021 120.474 120.300 0.255 0.000 2.636 371 Y HA 0.082 4.526 4.550 -0.175 0.000 0.260 371 Y C 2.032 177.981 175.900 0.083 0.000 1.177 371 Y CA 0.330 58.524 58.100 0.157 0.000 1.209 371 Y CB -0.561 37.964 38.460 0.108 0.000 1.166 371 Y HN -0.116 nan 8.280 nan 0.000 0.531 372 S N -0.961 114.826 115.700 0.145 0.000 2.492 372 S HA 0.359 4.723 4.470 -0.177 0.000 0.218 372 S C 1.192 175.832 174.600 0.067 0.000 1.016 372 S CA -0.013 58.239 58.200 0.086 0.000 0.916 372 S CB -0.087 63.151 63.200 0.062 0.000 0.791 372 S HN 0.186 nan 8.310 nan 0.000 0.513 373 A N 2.366 125.232 122.820 0.078 0.000 2.477 373 A HA 0.519 4.733 4.320 -0.177 0.000 0.246 373 A C 1.359 178.991 177.584 0.080 0.000 1.078 373 A CA 0.115 52.195 52.037 0.072 0.000 0.770 373 A CB 0.219 19.257 19.000 0.062 0.000 1.011 373 A HN 0.567 nan 8.150 nan 0.000 0.494 374 S N 1.890 117.653 115.700 0.105 0.000 2.470 374 S HA 0.347 4.711 4.470 -0.177 0.000 0.225 374 S C 1.393 176.078 174.600 0.143 0.000 1.006 374 S CA 0.870 59.164 58.200 0.157 0.000 0.934 374 S CB -0.052 63.295 63.200 0.244 0.000 0.778 374 S HN 2.531 nan 8.310 nan 0.000 0.517 375 G N 0.021 108.865 108.800 0.073 0.000 2.176 375 G HA2 -0.264 3.590 3.960 -0.177 0.000 0.232 375 G HA3 -0.264 3.590 3.960 -0.177 0.000 0.232 375 G C 0.291 175.095 174.900 -0.160 0.000 0.986 375 G CA 0.322 45.384 45.100 -0.062 0.000 0.643 375 G HN 0.574 nan 8.290 nan 0.000 0.522 376 Y N 0.797 121.128 120.300 0.051 0.000 2.449 376 Y HA 0.409 4.857 4.550 -0.171 0.000 0.254 376 Y C 1.364 177.282 175.900 0.030 0.000 1.140 376 Y CA 0.087 58.221 58.100 0.056 0.000 1.272 376 Y CB 0.450 38.966 38.460 0.092 0.000 1.114 376 Y HN 0.285 nan 8.280 nan 0.000 0.525 377 E N 0.623 120.908 120.200 0.142 0.000 2.442 377 E HA 0.232 4.476 4.350 -0.177 0.000 0.262 377 E C 0.413 177.040 176.600 0.046 0.000 1.004 377 E CA 0.594 57.046 56.400 0.087 0.000 0.928 377 E CB 0.682 30.422 29.700 0.067 0.000 0.937 377 E HN 0.038 nan 8.360 nan 0.000 0.446 378 T N 0.288 114.861 114.554 0.032 0.000 2.661 378 T HA 0.550 4.794 4.350 -0.177 0.000 0.305 378 T C -1.218 173.486 174.700 0.007 0.000 1.441 378 T CA -0.183 61.919 62.100 0.004 0.000 0.999 378 T CB 0.798 69.648 68.868 -0.030 0.000 1.650 378 T HN 0.558 nan 8.240 nan 0.000 0.489 379 T N -0.354 114.201 114.554 0.001 0.000 2.910 379 T HA 0.490 4.734 4.350 -0.177 0.000 0.287 379 T C 0.985 175.682 174.700 -0.005 0.000 1.050 379 T CA -0.622 61.482 62.100 0.007 0.000 1.011 379 T CB 1.394 70.276 68.868 0.023 0.000 1.195 379 T HN 0.584 nan 8.240 nan 0.000 0.540 380 Q N -0.145 119.654 119.800 -0.002 0.000 2.181 380 Q HA -0.127 4.107 4.340 -0.177 0.000 0.205 380 Q C 1.242 177.244 176.000 0.005 0.000 0.980 380 Q CA 1.753 57.549 55.803 -0.013 0.000 0.862 380 Q CB -0.124 28.605 28.738 -0.015 0.000 0.905 380 Q HN 0.595 nan 8.270 nan 0.000 0.429 381 D N -0.880 119.545 120.400 0.041 0.000 2.347 381 D HA 0.107 4.640 4.640 -0.177 0.000 0.215 381 D C 0.644 176.965 176.300 0.035 0.000 0.976 381 D CA 1.065 55.120 54.000 0.091 0.000 0.884 381 D CB 0.241 41.105 40.800 0.107 0.000 0.915 381 D HN 0.324 nan 8.370 nan 0.000 0.526 382 G N 0.725 109.520 108.800 -0.009 0.000 2.712 382 G HA2 -0.167 3.687 3.960 -0.177 0.000 0.683 382 G HA3 -0.167 3.687 3.960 -0.177 0.000 0.683 382 G C -2.683 172.185 174.900 -0.053 0.000 1.320 382 G CA -1.172 43.891 45.100 -0.061 0.000 0.847 382 G HN -0.082 nan 8.290 nan 0.000 0.553 383 P HA 0.160 nan 4.420 nan 0.000 0.266 383 P C 1.308 178.703 177.300 0.158 0.000 1.193 383 P CA 0.943 64.028 63.100 -0.025 0.000 0.770 383 P CB 0.405 32.004 31.700 -0.169 0.000 0.836 384 T N -0.770 113.899 114.554 0.191 0.000 3.081 384 T HA 0.316 4.559 4.350 -0.177 0.000 0.255 384 T C 0.902 175.810 174.700 0.347 0.000 1.113 384 T CA 0.580 62.826 62.100 0.243 0.000 1.082 384 T CB -0.203 68.769 68.868 0.174 0.000 0.939 384 T HN 0.505 nan 8.240 nan 0.000 0.506 385 G N 1.170 110.209 108.800 0.399 0.000 2.871 385 G HA2 0.510 4.363 3.960 -0.177 0.000 0.282 385 G HA3 0.510 4.363 3.960 -0.177 0.000 0.282 385 G C -0.504 174.698 174.900 0.503 0.000 1.212 385 G CA -0.159 45.148 45.100 0.345 0.000 0.812 385 G HN 0.463 nan 8.290 nan 0.000 0.547 386 S N -1.024 114.865 115.700 0.316 0.000 2.606 386 S HA 0.572 4.936 4.470 -0.177 0.000 0.257 386 S C -0.375 174.374 174.600 0.247 0.000 1.327 386 S CA -0.061 58.357 58.200 0.363 0.000 0.984 386 S CB 0.934 64.288 63.200 0.257 0.000 0.941 386 S HN 0.497 nan 8.310 nan 0.000 0.576 387 L N 2.396 123.741 121.223 0.203 0.000 2.329 387 L HA 0.661 4.895 4.340 -0.177 0.000 0.279 387 L C -0.016 176.774 176.870 -0.132 0.000 1.014 387 L CA -0.143 54.713 54.840 0.026 0.000 0.814 387 L CB 1.499 43.592 42.059 0.057 0.000 1.257 387 L HN 0.915 nan 8.230 nan 0.000 0.424 388 N N 1.860 120.449 118.700 -0.186 0.000 2.774 388 N HA 0.514 5.148 4.740 -0.177 0.000 0.264 388 N C -1.103 174.274 175.510 -0.221 0.000 1.415 388 N CA -0.559 52.333 53.050 -0.264 0.000 0.815 388 N CB 1.715 40.057 38.487 -0.242 0.000 1.514 388 N HN 0.380 nan 8.380 nan 0.000 0.523 389 I N 1.158 121.603 120.570 -0.208 0.000 2.441 389 I HA 0.138 4.201 4.170 -0.177 0.000 0.287 389 I C 1.048 177.113 176.117 -0.086 0.000 1.049 389 I CA -0.276 60.954 61.300 -0.117 0.000 1.381 389 I CB 0.922 38.857 38.000 -0.110 0.000 1.409 389 I HN 0.482 nan 8.210 nan 0.000 0.523 390 S N 5.033 120.721 115.700 -0.019 0.000 2.603 390 S HA 0.167 4.531 4.470 -0.177 0.000 0.268 390 S C 1.369 175.995 174.600 0.042 0.000 1.317 390 S CA -0.711 57.490 58.200 0.002 0.000 1.012 390 S CB 1.454 64.679 63.200 0.041 0.000 0.926 390 S HN 0.488 nan 8.310 nan 0.000 0.539 391 V N 0.835 120.782 119.914 0.055 0.000 2.324 391 V HA -0.047 3.967 4.120 -0.177 0.000 0.250 391 V C 2.575 178.805 176.094 0.227 0.000 1.060 391 V CA 2.075 64.453 62.300 0.131 0.000 1.042 391 V CB -2.254 29.691 31.823 0.204 0.000 0.650 391 V HN 0.985 nan 8.190 nan 0.000 0.450 392 G N -0.000 108.948 108.800 0.247 0.000 2.421 392 G HA2 -0.136 3.718 3.960 -0.177 0.000 0.216 392 G HA3 -0.136 3.718 3.960 -0.177 0.000 0.216 392 G C 1.747 176.757 174.900 0.184 0.000 1.171 392 G CA 1.313 46.566 45.100 0.254 0.000 0.775 392 G HN 0.806 nan 8.290 nan 0.000 0.543 393 A N 0.759 123.688 122.820 0.183 0.000 1.933 393 A HA -0.019 4.195 4.320 -0.177 0.000 0.218 393 A C 2.301 180.100 177.584 0.359 0.000 1.175 393 A CA 2.001 54.210 52.037 0.287 0.000 0.628 393 A CB -0.350 18.832 19.000 0.303 0.000 0.814 393 A HN 0.389 nan 8.150 nan 0.000 0.444 394 K N -0.658 119.875 120.400 0.222 0.000 2.097 394 K HA 0.002 4.216 4.320 -0.177 0.000 0.205 394 K C 1.712 178.453 176.600 0.236 0.000 1.050 394 K CA 1.375 57.779 56.287 0.194 0.000 0.938 394 K CB -0.275 32.283 32.500 0.097 0.000 0.718 394 K HN 0.541 nan 8.250 nan 0.000 0.442 395 I N 0.622 121.310 120.570 0.197 0.000 2.353 395 I HA -0.221 3.843 4.170 -0.177 0.000 0.248 395 I C 2.143 178.362 176.117 0.170 0.000 1.119 395 I CA 0.457 61.844 61.300 0.145 0.000 1.417 395 I CB -0.066 37.979 38.000 0.075 0.000 1.078 395 I HN 0.095 nan 8.210 nan 0.000 0.421 396 L N 0.019 121.370 121.223 0.214 0.000 2.131 396 L HA -0.257 3.977 4.340 -0.177 0.000 0.210 396 L C 2.387 179.511 176.870 0.423 0.000 1.092 396 L CA 1.869 56.861 54.840 0.253 0.000 0.759 396 L CB -0.852 41.330 42.059 0.205 0.000 0.903 396 L HN 0.234 nan 8.230 nan 0.000 0.435 397 Y N 0.325 120.818 120.300 0.322 0.000 2.200 397 Y HA -0.159 4.286 4.550 -0.174 0.000 0.290 397 Y C 2.391 178.380 175.900 0.148 0.000 1.137 397 Y CA 1.744 59.977 58.100 0.221 0.000 1.163 397 Y CB -0.062 38.419 38.460 0.035 0.000 0.988 397 Y HN 0.272 nan 8.280 nan 0.000 0.518 398 E N 0.225 120.494 120.200 0.115 0.000 2.110 398 E HA -0.195 4.049 4.350 -0.177 0.000 0.193 398 E C 2.388 178.991 176.600 0.004 0.000 0.988 398 E CA 1.182 57.581 56.400 -0.002 0.000 0.804 398 E CB -0.706 29.034 29.700 0.066 0.000 0.745 398 E HN 0.552 nan 8.360 nan 0.000 0.458 399 A N 1.184 124.070 122.820 0.110 0.000 1.930 399 A HA -0.112 4.102 4.320 -0.177 0.000 0.217 399 A C 2.429 180.125 177.584 0.188 0.000 1.175 399 A CA 1.610 53.756 52.037 0.182 0.000 0.627 399 A CB -0.528 18.639 19.000 0.279 0.000 0.815 399 A HN 0.208 nan 8.150 nan 0.000 0.443 400 V N -3.341 116.690 119.914 0.194 0.000 3.461 400 V HA -0.024 3.989 4.120 -0.177 0.000 0.267 400 V C 1.592 177.667 176.094 -0.031 0.000 1.186 400 V CA 1.257 63.637 62.300 0.133 0.000 1.154 400 V CB -0.492 31.513 31.823 0.304 0.000 0.802 400 V HN 0.434 nan 8.190 nan 0.000 0.474 401 Q N 1.011 120.722 119.800 -0.149 0.000 2.432 401 Q HA 0.206 4.440 4.340 -0.177 0.000 0.205 401 Q C 1.807 177.744 176.000 -0.104 0.000 0.945 401 Q CA 0.920 56.600 55.803 -0.205 0.000 0.924 401 Q CB 0.228 28.758 28.738 -0.347 0.000 1.016 401 Q HN 0.867 nan 8.270 nan 0.000 0.503 402 G N 2.077 110.841 108.800 -0.060 0.000 2.629 402 G HA2 -0.427 3.427 3.960 -0.177 0.000 0.313 402 G HA3 -0.427 3.427 3.960 -0.177 0.000 0.313 402 G C 0.427 175.307 174.900 -0.033 0.000 1.217 402 G CA 0.792 45.870 45.100 -0.037 0.000 0.994 402 G HN 0.420 nan 8.290 nan 0.000 0.549 403 D N 0.836 121.218 120.400 -0.030 0.000 2.312 403 D HA 0.134 4.668 4.640 -0.177 0.000 0.211 403 D C 2.227 178.512 176.300 -0.025 0.000 0.964 403 D CA 1.158 55.145 54.000 -0.022 0.000 0.877 403 D CB 0.031 40.821 40.800 -0.018 0.000 0.924 403 D HN 0.472 nan 8.370 nan 0.000 0.515 404 K N 0.096 120.472 120.400 -0.041 0.000 2.486 404 K HA 0.062 4.276 4.320 -0.177 0.000 0.194 404 K C 0.577 177.150 176.600 -0.044 0.000 1.033 404 K CA 0.044 56.305 56.287 -0.043 0.000 1.004 404 K CB 0.319 32.783 32.500 -0.059 0.000 0.798 404 K HN -0.039 nan 8.250 nan 0.000 0.495 405 S N 1.586 117.258 115.700 -0.047 0.000 2.513 405 S HA 0.188 4.552 4.470 -0.177 0.000 0.276 405 S C -1.703 172.896 174.600 -0.002 0.000 1.254 405 S CA -1.616 56.566 58.200 -0.030 0.000 1.053 405 S CB 0.931 64.111 63.200 -0.033 0.000 0.958 405 S HN 0.022 nan 8.310 nan 0.000 0.491 406 P HA 0.187 nan 4.420 nan 0.000 0.249 406 P C -0.294 177.021 177.300 0.026 0.000 1.229 406 P CA 0.046 63.159 63.100 0.021 0.000 0.788 406 P CB -0.020 31.698 31.700 0.030 0.000 1.072 407 I N 2.516 123.103 120.570 0.027 0.000 2.297 407 I HA 0.273 4.337 4.170 -0.177 0.000 0.291 407 I C -2.282 173.849 176.117 0.024 0.000 1.033 407 I CA -3.128 58.191 61.300 0.032 0.000 1.253 407 I CB 0.512 38.538 38.000 0.043 0.000 1.396 407 I HN -0.216 nan 8.210 nan 0.000 0.476 408 P HA 0.032 nan 4.420 nan 0.000 0.264 408 P C -0.369 176.941 177.300 0.018 0.000 1.193 408 P CA -0.143 62.967 63.100 0.017 0.000 0.763 408 P CB 0.382 32.091 31.700 0.015 0.000 0.810 409 Q N 2.631 122.443 119.800 0.020 0.000 2.835 409 Q HA 0.205 4.439 4.340 -0.177 0.000 0.235 409 Q C 1.365 177.374 176.000 0.015 0.000 1.313 409 Q CA -0.233 55.584 55.803 0.023 0.000 1.053 409 Q CB 0.309 29.071 28.738 0.041 0.000 1.443 409 Q HN 0.490 nan 8.270 nan 0.000 0.576 410 A N 1.923 124.746 122.820 0.005 0.000 1.927 410 A HA -0.135 4.079 4.320 -0.177 0.000 0.220 410 A C 1.109 178.692 177.584 -0.003 0.000 1.185 410 A CA 1.896 53.933 52.037 -0.001 0.000 0.639 410 A CB -0.112 18.883 19.000 -0.008 0.000 0.820 410 A HN 0.447 nan 8.150 nan 0.000 0.451 411 V N -2.768 117.142 119.914 -0.007 0.000 2.604 411 V HA 0.575 4.588 4.120 -0.177 0.000 0.305 411 V C -0.934 175.165 176.094 0.008 0.000 1.043 411 V CA -1.138 61.158 62.300 -0.007 0.000 0.888 411 V CB 1.731 33.538 31.823 -0.027 0.000 0.995 411 V HN 0.203 nan 8.190 nan 0.000 0.429 412 D N 3.176 123.593 120.400 0.028 0.000 2.342 412 D HA 0.210 4.744 4.640 -0.177 0.000 0.260 412 D C 1.072 177.400 176.300 0.046 0.000 1.278 412 D CA 0.121 54.165 54.000 0.073 0.000 0.910 412 D CB 0.990 41.843 40.800 0.090 0.000 1.079 412 D HN 0.655 nan 8.370 nan 0.000 0.496 413 L N 3.066 124.299 121.223 0.017 0.000 2.353 413 L HA -0.135 4.099 4.340 -0.177 0.000 0.220 413 L C 1.302 177.992 176.870 -0.300 0.000 1.133 413 L CA 0.616 55.358 54.840 -0.162 0.000 0.798 413 L CB -0.253 41.654 42.059 -0.254 0.000 0.922 413 L HN 0.431 nan 8.230 nan 0.000 0.445 414 F N -0.404 119.543 119.950 -0.004 0.000 2.727 414 F HA 0.305 4.726 4.527 -0.177 0.000 0.302 414 F C 1.595 177.394 175.800 -0.001 0.000 1.097 414 F CA 0.196 58.196 58.000 0.001 0.000 1.330 414 F CB -0.148 38.859 39.000 0.013 0.000 1.084 414 F HN 0.008 nan 8.300 nan 0.000 0.578 415 A N 0.606 123.492 122.820 0.109 0.000 2.511 415 A HA 0.019 4.233 4.320 -0.177 0.000 0.297 415 A C 1.773 179.400 177.584 0.071 0.000 1.476 415 A CA 1.083 53.156 52.037 0.060 0.000 0.757 415 A CB -1.864 17.147 19.000 0.020 0.000 1.072 415 A HN 1.384 nan 8.150 nan 0.000 0.413 416 G N -1.572 107.279 108.800 0.085 0.000 2.284 416 G HA2 -0.291 3.562 3.960 -0.177 0.000 0.247 416 G HA3 -0.291 3.562 3.960 -0.177 0.000 0.247 416 G C 0.238 175.176 174.900 0.062 0.000 1.012 416 G CA 0.858 45.994 45.100 0.061 0.000 0.618 416 G HN 1.242 nan 8.290 nan 0.000 0.521 417 K N 2.102 122.556 120.400 0.091 0.000 2.185 417 K HA 0.456 4.670 4.320 -0.177 0.000 0.271 417 K C -2.242 174.394 176.600 0.061 0.000 1.013 417 K CA -1.447 54.888 56.287 0.080 0.000 0.943 417 K CB 1.086 33.646 32.500 0.100 0.000 0.998 417 K HN 0.156 nan 8.250 nan 0.000 0.468 418 P HA -0.026 nan 4.420 nan 0.000 0.269 418 P C -0.009 177.232 177.300 -0.097 0.000 1.209 418 P CA 0.117 63.190 63.100 -0.044 0.000 0.776 418 P CB 0.739 32.423 31.700 -0.026 0.000 0.876 419 Q N 0.783 120.415 119.800 -0.280 0.000 2.079 419 Q HA -0.228 4.006 4.340 -0.177 0.000 0.200 419 Q C 2.285 178.199 176.000 -0.144 0.000 0.974 419 Q CA 1.594 57.073 55.803 -0.540 0.000 0.840 419 Q CB -0.126 28.148 28.738 -0.773 0.000 0.898 419 Q HN 0.584 nan 8.270 nan 0.000 0.430 420 Q N 1.094 120.848 119.800 -0.078 0.000 2.112 420 Q HA -0.280 3.954 4.340 -0.177 0.000 0.206 420 Q C 1.935 177.970 176.000 0.058 0.000 0.987 420 Q CA 1.823 57.630 55.803 0.007 0.000 0.858 420 Q CB -0.083 28.651 28.738 -0.007 0.000 0.905 420 Q HN 0.381 nan 8.270 nan 0.000 0.420 421 E N -0.569 119.660 120.200 0.049 0.000 2.058 421 E HA -0.200 4.044 4.350 -0.177 0.000 0.194 421 E C 1.966 178.639 176.600 0.122 0.000 0.997 421 E CA 1.727 58.172 56.400 0.075 0.000 0.801 421 E CB 0.012 29.749 29.700 0.062 0.000 0.746 421 E HN 0.344 nan 8.360 nan 0.000 0.450 422 V N 0.609 120.624 119.914 0.169 0.000 2.343 422 V HA -0.226 3.788 4.120 -0.177 0.000 0.247 422 V C 2.467 178.717 176.094 0.260 0.000 1.051 422 V CA 1.383 63.824 62.300 0.234 0.000 1.036 422 V CB -0.226 31.846 31.823 0.415 0.000 0.654 422 V HN 0.213 nan 8.190 nan 0.000 0.451 423 V N -0.313 119.789 119.914 0.312 0.000 2.343 423 V HA -0.247 3.767 4.120 -0.177 0.000 0.247 423 V C 2.283 178.620 176.094 0.406 0.000 1.051 423 V CA 1.872 64.446 62.300 0.456 0.000 1.036 423 V CB -0.463 31.595 31.823 0.392 0.000 0.654 423 V HN 0.436 nan 8.190 nan 0.000 0.451 424 L N -0.100 121.263 121.223 0.234 0.000 2.027 424 L HA -0.130 4.104 4.340 -0.177 0.000 0.206 424 L C 2.728 179.706 176.870 0.181 0.000 1.074 424 L CA 1.601 56.544 54.840 0.172 0.000 0.745 424 L CB -0.779 41.342 42.059 0.104 0.000 0.898 424 L HN 0.365 nan 8.230 nan 0.000 0.433 425 A N -0.086 122.830 122.820 0.160 0.000 1.972 425 A HA -0.145 4.069 4.320 -0.177 0.000 0.219 425 A C 2.465 180.141 177.584 0.152 0.000 1.169 425 A CA 1.625 53.742 52.037 0.133 0.000 0.635 425 A CB -0.566 18.493 19.000 0.099 0.000 0.810 425 A HN 0.421 nan 8.150 nan 0.000 0.446 426 A N -0.513 122.418 122.820 0.186 0.000 1.969 426 A HA 0.069 4.283 4.320 -0.177 0.000 0.218 426 A C 2.104 179.905 177.584 0.362 0.000 1.169 426 A CA 1.239 53.366 52.037 0.149 0.000 0.635 426 A CB -0.445 18.479 19.000 -0.127 0.000 0.810 426 A HN 0.463 nan 8.150 nan 0.000 0.445 427 L N -1.029 120.463 121.223 0.448 0.000 2.156 427 L HA -0.148 4.086 4.340 -0.177 0.000 0.208 427 L C 2.568 179.611 176.870 0.287 0.000 1.095 427 L CA 1.491 56.553 54.840 0.370 0.000 0.770 427 L CB -0.351 41.836 42.059 0.213 0.000 0.914 427 L HN 0.560 nan 8.230 nan 0.000 0.439 428 E N 0.347 120.686 120.200 0.231 0.000 2.038 428 E HA -0.270 3.973 4.350 -0.177 0.000 0.195 428 E C 1.647 178.388 176.600 0.234 0.000 1.000 428 E CA 1.713 58.247 56.400 0.224 0.000 0.803 428 E CB 0.140 29.934 29.700 0.158 0.000 0.750 428 E HN 0.385 nan 8.360 nan 0.000 0.448 429 D N -0.462 120.045 120.400 0.179 0.000 2.149 429 D HA -0.144 4.390 4.640 -0.177 0.000 0.198 429 D C 1.917 178.309 176.300 0.153 0.000 0.990 429 D CA 1.636 55.714 54.000 0.132 0.000 0.839 429 D CB -0.482 40.370 40.800 0.086 0.000 0.948 429 D HN 0.202 nan 8.370 nan 0.000 0.460 430 T N -0.110 114.581 114.554 0.228 0.000 2.812 430 T HA -0.134 4.110 4.350 -0.177 0.000 0.264 430 T C 1.649 176.517 174.700 0.279 0.000 1.042 430 T CA 0.645 62.890 62.100 0.242 0.000 1.140 430 T CB -0.231 68.830 68.868 0.321 0.000 0.870 430 T HN 0.389 nan 8.240 nan 0.000 0.445 431 W N 2.140 123.530 121.300 0.150 0.000 2.381 431 W HA -0.115 4.438 4.660 -0.178 0.000 0.301 431 W C 1.861 178.458 176.519 0.131 0.000 1.205 431 W CA 0.887 58.334 57.345 0.170 0.000 1.285 431 W CB -0.029 29.515 29.460 0.140 0.000 1.133 431 W HN 0.188 nan 8.180 nan 0.000 0.521 432 E N 0.217 120.418 120.200 0.003 0.000 2.023 432 E HA -0.196 4.048 4.350 -0.177 0.000 0.196 432 E C 2.021 178.513 176.600 -0.181 0.000 1.003 432 E CA 2.304 58.630 56.400 -0.124 0.000 0.809 432 E CB -1.031 28.676 29.700 0.013 0.000 0.755 432 E HN 0.192 nan 8.360 nan 0.000 0.449 433 T N 2.102 116.599 114.554 -0.095 0.000 2.622 433 T HA -0.142 4.102 4.350 -0.177 0.000 0.266 433 T C 2.180 176.758 174.700 -0.202 0.000 1.047 433 T CA 1.258 63.288 62.100 -0.117 0.000 1.159 433 T CB -0.361 68.477 68.868 -0.050 0.000 0.863 433 T HN 0.069 nan 8.240 nan 0.000 0.422 434 L N 1.257 122.363 121.223 -0.195 0.000 2.056 434 L HA -0.074 4.160 4.340 -0.177 0.000 0.207 434 L C 2.911 179.462 176.870 -0.531 0.000 1.078 434 L CA 1.421 56.065 54.840 -0.328 0.000 0.749 434 L CB -0.662 41.231 42.059 -0.276 0.000 0.901 434 L HN 0.378 nan 8.230 nan 0.000 0.433 435 S N -0.485 114.859 115.700 -0.593 0.000 2.442 435 S HA -0.182 4.182 4.470 -0.177 0.000 0.236 435 S C 1.874 176.242 174.600 -0.387 0.000 1.007 435 S CA 0.904 58.732 58.200 -0.620 0.000 0.965 435 S CB -0.233 62.168 63.200 -1.331 0.000 0.773 435 S HN 0.378 nan 8.310 nan 0.000 0.504 436 K N 0.454 120.640 120.400 -0.356 0.000 2.305 436 K HA 0.171 4.385 4.320 -0.177 0.000 0.199 436 K C 2.468 178.883 176.600 -0.309 0.000 1.047 436 K CA 0.473 56.602 56.287 -0.264 0.000 0.976 436 K CB -0.046 32.329 32.500 -0.208 0.000 0.765 436 K HN 0.357 nan 8.250 nan 0.000 0.474 437 R N -0.418 119.812 120.500 -0.450 0.000 2.112 437 R HA -0.012 4.222 4.340 -0.177 0.000 0.216 437 R C 0.846 176.659 176.300 -0.811 0.000 1.080 437 R CA 1.044 56.744 56.100 -0.667 0.000 0.996 437 R CB 0.298 30.054 30.300 -0.907 0.000 0.902 437 R HN 0.157 nan 8.270 nan 0.000 0.449 438 Y N -0.803 119.212 120.300 -0.476 0.000 2.481 438 Y HA 0.386 4.830 4.550 -0.177 0.000 0.247 438 Y C 0.822 176.615 175.900 -0.178 0.000 1.151 438 Y CA 0.280 58.088 58.100 -0.487 0.000 1.238 438 Y CB 1.208 38.968 38.460 -1.167 0.000 1.179 438 Y HN 0.287 nan 8.280 nan 0.000 0.524 439 G N 0.993 109.769 108.800 -0.039 0.000 2.760 439 G HA2 -0.273 3.580 3.960 -0.177 0.000 0.246 439 G HA3 -0.273 3.580 3.960 -0.177 0.000 0.246 439 G C 0.152 175.224 174.900 0.287 0.000 1.359 439 G CA -0.152 45.006 45.100 0.096 0.000 0.861 439 G HN 0.347 nan 8.290 nan 0.000 0.541 440 N N 0.437 119.294 118.700 0.262 0.000 2.322 440 N HA -0.007 4.627 4.740 -0.177 0.000 0.194 440 N C 0.563 176.289 175.510 0.361 0.000 1.126 440 N CA 0.281 53.547 53.050 0.360 0.000 0.845 440 N CB 0.103 38.771 38.487 0.301 0.000 0.976 440 N HN 0.515 nan 8.380 nan 0.000 0.475 441 N N 1.146 120.018 118.700 0.286 0.000 2.816 441 N HA 0.102 4.736 4.740 -0.177 0.000 0.236 441 N C 1.072 176.450 175.510 -0.220 0.000 1.076 441 N CA -0.320 52.773 53.050 0.072 0.000 0.902 441 N CB 0.833 39.376 38.487 0.094 0.000 1.149 441 N HN -0.232 nan 8.380 nan 0.000 0.506 442 V N 1.979 121.519 119.914 -0.622 0.000 2.324 442 V HA -0.301 3.712 4.120 -0.177 0.000 0.250 442 V C 2.456 178.123 176.094 -0.710 0.000 1.060 442 V CA 2.339 63.784 62.300 -1.424 0.000 1.042 442 V CB -0.745 30.445 31.823 -1.055 0.000 0.650 442 V HN 0.824 nan 8.190 nan 0.000 0.450 443 S N 1.431 116.922 115.700 -0.347 0.000 2.493 443 S HA -0.221 4.143 4.470 -0.177 0.000 0.243 443 S C 1.331 175.883 174.600 -0.080 0.000 0.991 443 S CA 1.606 59.697 58.200 -0.181 0.000 0.957 443 S CB -1.014 62.116 63.200 -0.116 0.000 0.756 443 S HN 0.954 nan 8.310 nan 0.000 0.521 444 N N -1.597 117.091 118.700 -0.020 0.000 2.200 444 N HA 0.091 4.724 4.740 -0.177 0.000 0.224 444 N C -0.809 174.837 175.510 0.227 0.000 1.179 444 N CA -0.755 52.351 53.050 0.094 0.000 0.877 444 N CB 0.028 38.577 38.487 0.103 0.000 1.072 444 N HN 0.229 nan 8.380 nan 0.000 0.519 445 W N 2.555 123.821 121.300 -0.058 0.000 2.308 445 W HA 0.236 4.789 4.660 -0.178 0.000 0.324 445 W C 0.278 176.689 176.519 -0.180 0.000 1.387 445 W CA -0.678 56.573 57.345 -0.157 0.000 1.250 445 W CB 0.349 29.644 29.460 -0.276 0.000 1.257 445 W HN -0.067 nan 8.180 nan 0.000 0.554 446 K N 2.975 123.386 120.400 0.019 0.000 2.530 446 K HA 0.197 4.411 4.320 -0.177 0.000 0.230 446 K C 0.143 176.708 176.600 -0.059 0.000 1.002 446 K CA -0.328 55.966 56.287 0.011 0.000 1.014 446 K CB 0.836 33.374 32.500 0.064 0.000 1.286 446 K HN 0.361 nan 8.250 nan 0.000 0.480 447 T N -0.261 114.215 114.554 -0.130 0.000 2.910 447 T HA 0.308 4.552 4.350 -0.177 0.000 0.293 447 T C -2.452 172.232 174.700 -0.026 0.000 1.015 447 T CA -2.151 59.877 62.100 -0.120 0.000 1.094 447 T CB 0.851 69.641 68.868 -0.132 0.000 0.968 447 T HN 0.105 nan 8.240 nan 0.000 0.521 448 P HA 0.322 nan 4.420 nan 0.000 0.266 448 P C -0.347 176.709 177.300 -0.407 0.000 1.215 448 P CA -0.208 62.803 63.100 -0.149 0.000 0.763 448 P CB -0.015 31.632 31.700 -0.089 0.000 0.806 449 A N 4.951 127.355 122.820 -0.692 0.000 2.332 449 A HA 0.434 4.648 4.320 -0.177 0.000 0.258 449 A C 0.436 177.494 177.584 -0.876 0.000 1.087 449 A CA -0.459 50.657 52.037 -1.535 0.000 0.802 449 A CB -0.015 18.099 19.000 -1.477 0.000 1.042 449 A HN 0.476 nan 8.150 nan 0.000 0.489 450 M N 1.223 120.311 119.600 -0.852 0.000 2.233 450 M HA 0.417 4.791 4.480 -0.177 0.000 0.350 450 M C 0.526 176.760 176.300 -0.110 0.000 1.176 450 M CA 0.153 55.288 55.300 -0.275 0.000 1.150 450 M CB 1.110 33.658 32.600 -0.085 0.000 1.530 450 M HN 0.820 nan 8.290 nan 0.000 0.459 451 A N 3.082 125.863 122.820 -0.064 0.000 2.284 451 A HA 0.928 5.142 4.320 -0.177 0.000 0.317 451 A C -1.353 176.245 177.584 0.022 0.000 1.120 451 A CA -0.764 51.271 52.037 -0.004 0.000 0.900 451 A CB 1.170 20.160 19.000 -0.016 0.000 1.319 451 A HN 0.835 nan 8.150 nan 0.000 0.494 452 L N -0.453 120.745 121.223 -0.041 0.000 2.386 452 L HA 0.710 4.944 4.340 -0.177 0.000 0.271 452 L C -0.983 175.746 176.870 -0.236 0.000 0.993 452 L CA 0.003 54.689 54.840 -0.257 0.000 0.819 452 L CB 2.479 44.235 42.059 -0.506 0.000 1.294 452 L HN 0.684 nan 8.230 nan 0.000 0.414 453 T N 4.064 118.412 114.554 -0.342 0.000 2.879 453 T HA 0.475 4.718 4.350 -0.177 0.000 0.290 453 T C -0.875 173.617 174.700 -0.346 0.000 0.993 453 T CA -0.108 61.801 62.100 -0.318 0.000 0.975 453 T CB 0.715 69.449 68.868 -0.223 0.000 0.981 453 T HN 0.227 nan 8.240 nan 0.000 0.439 454 F N 3.310 123.131 119.950 -0.215 0.000 2.405 454 F HA 0.389 4.811 4.527 -0.174 0.000 0.358 454 F C 1.269 176.996 175.800 -0.122 0.000 1.151 454 F CA -0.845 57.087 58.000 -0.114 0.000 1.161 454 F CB 0.334 39.281 39.000 -0.088 0.000 1.245 454 F HN 0.201 nan 8.300 nan 0.000 0.545 455 R N 1.451 121.954 120.500 0.004 0.000 2.539 455 R HA 0.446 4.680 4.340 -0.177 0.000 0.275 455 R C 0.965 177.373 176.300 0.179 0.000 1.077 455 R CA -0.039 56.095 56.100 0.056 0.000 1.097 455 R CB 0.836 31.158 30.300 0.036 0.000 1.018 455 R HN 0.748 nan 8.270 nan 0.000 0.483 456 A N 2.374 125.282 122.820 0.148 0.000 2.132 456 A HA 0.025 4.239 4.320 -0.177 0.000 0.213 456 A C 0.157 177.845 177.584 0.174 0.000 1.154 456 A CA 0.434 52.561 52.037 0.150 0.000 0.753 456 A CB -0.053 19.012 19.000 0.109 0.000 0.826 456 A HN 0.569 nan 8.150 nan 0.000 0.469 457 N N 1.628 120.451 118.700 0.205 0.000 2.479 457 N HA 0.276 4.910 4.740 -0.177 0.000 0.285 457 N C -0.143 175.568 175.510 0.334 0.000 1.075 457 N CA -0.433 52.745 53.050 0.213 0.000 0.967 457 N CB 0.855 39.451 38.487 0.181 0.000 1.137 457 N HN 0.588 nan 8.380 nan 0.000 0.472 458 N N 0.749 119.583 118.700 0.224 0.000 2.322 458 N HA 0.019 4.653 4.740 -0.177 0.000 0.270 458 N C 1.018 176.620 175.510 0.153 0.000 1.286 458 N CA -0.367 52.748 53.050 0.107 0.000 0.948 458 N CB -0.062 38.457 38.487 0.055 0.000 1.164 458 N HN 0.523 nan 8.380 nan 0.000 0.551 459 F N -2.251 117.681 119.950 -0.030 0.000 2.269 459 F HA 0.117 4.590 4.527 -0.089 0.000 0.301 459 F C 1.501 177.347 175.800 0.077 0.000 1.082 459 F CA 0.496 58.540 58.000 0.073 0.000 1.360 459 F CB -0.784 38.194 39.000 -0.037 0.000 1.041 459 F HN 0.281 nan 8.300 nan 0.000 0.512 460 F N 1.464 121.102 119.950 -0.521 0.000 2.546 460 F HA 0.201 4.640 4.527 -0.147 0.000 0.298 460 F C 2.096 177.859 175.800 -0.062 0.000 1.120 460 F CA 0.974 58.786 58.000 -0.313 0.000 1.456 460 F CB -0.480 38.268 39.000 -0.420 0.000 1.088 460 F HN 0.285 nan 8.300 nan 0.000 0.572 461 G N 0.489 109.396 108.800 0.178 0.000 2.132 461 G HA2 -0.218 3.636 3.960 -0.177 0.000 0.228 461 G HA3 -0.218 3.636 3.960 -0.177 0.000 0.228 461 G C -0.321 174.652 174.900 0.121 0.000 1.000 461 G CA -0.042 45.154 45.100 0.160 0.000 0.693 461 G HN 0.148 nan 8.290 nan 0.000 0.515 462 V N 0.764 120.746 119.914 0.113 0.000 2.459 462 V HA 0.509 4.523 4.120 -0.177 0.000 0.295 462 V C -1.867 174.274 176.094 0.078 0.000 1.029 462 V CA -1.997 60.340 62.300 0.063 0.000 0.874 462 V CB 2.062 33.887 31.823 0.003 0.000 0.985 462 V HN 0.064 nan 8.190 nan 0.000 0.438 463 P HA 0.050 nan 4.420 nan 0.000 0.261 463 P C -0.054 177.284 177.300 0.063 0.000 1.183 463 P CA 0.334 63.476 63.100 0.069 0.000 0.761 463 P CB 0.169 31.900 31.700 0.051 0.000 0.785 464 Q N 2.778 122.626 119.800 0.080 0.000 2.118 464 Q HA 0.613 4.847 4.340 -0.177 0.000 0.219 464 Q C -0.231 175.809 176.000 0.066 0.000 0.794 464 Q CA -0.546 55.297 55.803 0.068 0.000 1.035 464 Q CB 0.764 29.546 28.738 0.073 0.000 1.177 464 Q HN 0.326 nan 8.270 nan 0.000 0.478 465 A N 0.171 123.033 122.820 0.071 0.000 2.490 465 A HA 0.728 4.941 4.320 -0.177 0.000 0.292 465 A C -1.486 176.139 177.584 0.068 0.000 1.047 465 A CA -0.485 51.595 52.037 0.072 0.000 0.632 465 A CB 0.006 19.058 19.000 0.086 0.000 1.323 465 A HN 0.410 nan 8.150 nan 0.000 0.448 466 A N -0.100 122.758 122.820 0.064 0.000 2.332 466 A HA 0.662 4.876 4.320 -0.177 0.000 0.258 466 A C 1.506 179.130 177.584 0.067 0.000 1.087 466 A CA 0.606 52.676 52.037 0.055 0.000 0.802 466 A CB -0.030 18.994 19.000 0.040 0.000 1.042 466 A HN 2.431 nan 8.150 nan 0.000 0.489 467 A N 0.479 123.335 122.820 0.061 0.000 1.940 467 A HA -0.156 4.058 4.320 -0.177 0.000 0.219 467 A C 1.761 179.389 177.584 0.074 0.000 1.176 467 A CA 1.850 53.928 52.037 0.068 0.000 0.631 467 A CB -0.517 18.519 19.000 0.060 0.000 0.814 467 A HN 0.915 nan 8.150 nan 0.000 0.446 468 E N 0.497 120.738 120.200 0.068 0.000 2.478 468 E HA -0.147 4.097 4.350 -0.177 0.000 0.198 468 E C 0.927 177.581 176.600 0.091 0.000 1.046 468 E CA 1.015 57.458 56.400 0.073 0.000 0.870 468 E CB -0.419 29.314 29.700 0.054 0.000 0.818 468 E HN 0.773 nan 8.360 nan 0.000 0.527 469 E N 1.049 121.309 120.200 0.100 0.000 2.481 469 E HA 0.025 4.269 4.350 -0.177 0.000 0.195 469 E C -0.013 176.639 176.600 0.088 0.000 1.047 469 E CA 0.132 56.609 56.400 0.129 0.000 0.867 469 E CB 0.119 29.909 29.700 0.151 0.000 0.858 469 E HN 0.106 nan 8.360 nan 0.000 0.513 470 T N 2.374 116.973 114.554 0.074 0.000 2.902 470 T HA 0.067 4.311 4.350 -0.177 0.000 0.301 470 T C 0.265 174.972 174.700 0.011 0.000 1.012 470 T CA 0.192 62.311 62.100 0.032 0.000 1.151 470 T CB 0.440 69.320 68.868 0.021 0.000 0.946 470 T HN -0.040 nan 8.240 nan 0.000 0.542 471 R N 2.121 122.608 120.500 -0.022 0.000 2.778 471 R HA 0.496 4.729 4.340 -0.177 0.000 0.277 471 R C -0.379 175.877 176.300 -0.073 0.000 0.977 471 R CA -0.733 55.373 56.100 0.011 0.000 0.950 471 R CB 1.141 31.425 30.300 -0.028 0.000 1.165 471 R HN 0.682 nan 8.270 nan 0.000 0.474 472 H N 0.753 119.909 119.070 0.143 0.000 2.690 472 H HA 0.316 4.768 4.556 -0.175 0.000 0.368 472 H C -0.780 174.614 175.328 0.110 0.000 1.150 472 H CA -0.546 55.567 56.048 0.108 0.000 1.174 472 H CB 3.024 32.817 29.762 0.052 0.000 1.684 472 H HN 0.383 nan 8.280 nan 0.000 0.538 473 Q N 1.283 121.201 119.800 0.197 0.000 2.304 473 Q HA 0.529 4.762 4.340 -0.177 0.000 0.270 473 Q C -0.206 175.839 176.000 0.075 0.000 1.035 473 Q CA -0.653 55.230 55.803 0.133 0.000 0.781 473 Q CB 1.994 30.816 28.738 0.140 0.000 1.261 473 Q HN 0.778 nan 8.270 nan 0.000 0.444 474 A N 3.779 126.637 122.820 0.062 0.000 1.873 474 A HA -0.176 4.038 4.320 -0.177 0.000 0.218 474 A C 0.786 178.383 177.584 0.022 0.000 1.193 474 A CA 1.564 53.619 52.037 0.029 0.000 0.629 474 A CB -0.275 18.741 19.000 0.028 0.000 0.826 474 A HN 0.791 nan 8.150 nan 0.000 0.447 475 E N -0.539 119.692 120.200 0.052 0.000 2.089 475 E HA 0.296 4.540 4.350 -0.177 0.000 0.284 475 E C -1.122 175.524 176.600 0.077 0.000 1.023 475 E CA -0.752 55.707 56.400 0.098 0.000 0.819 475 E CB 0.261 30.051 29.700 0.151 0.000 1.076 475 E HN 0.404 nan 8.360 nan 0.000 0.396 476 Y N 4.053 124.359 120.300 0.010 0.000 2.511 476 Y HA 0.018 4.456 4.550 -0.186 0.000 0.332 476 Y C -0.592 175.355 175.900 0.078 0.000 1.177 476 Y CA 0.449 58.524 58.100 -0.042 0.000 1.422 476 Y CB 0.607 39.064 38.460 -0.005 0.000 1.271 476 Y HN 0.478 nan 8.280 nan 0.000 0.550 477 Q N 4.824 124.135 119.800 -0.816 0.000 2.310 477 Q HA 0.174 4.408 4.340 -0.177 0.000 0.270 477 Q C -0.964 174.674 176.000 -0.605 0.000 1.025 477 Q CA -0.947 54.588 55.803 -0.447 0.000 0.772 477 Q CB 1.259 29.877 28.738 -0.201 0.000 1.253 477 Q HN 0.596 nan 8.270 nan 0.000 0.450 478 N N 3.844 122.445 118.700 -0.163 0.000 2.971 478 N HA 0.016 4.650 4.740 -0.177 0.000 0.294 478 N C -1.067 174.613 175.510 0.283 0.000 1.210 478 N CA 0.171 53.345 53.050 0.206 0.000 1.157 478 N CB -0.004 38.742 38.487 0.432 0.000 1.450 478 N HN 0.585 nan 8.380 nan 0.000 0.527 479 R N -1.010 119.634 120.500 0.240 0.000 2.846 479 R HA 0.685 4.919 4.340 -0.177 0.000 0.263 479 R C 0.067 176.469 176.300 0.171 0.000 1.080 479 R CA -1.073 55.121 56.100 0.156 0.000 0.961 479 R CB -0.065 30.276 30.300 0.067 0.000 1.231 479 R HN 0.042 nan 8.270 nan 0.000 0.465 480 G N -0.062 108.751 108.800 0.022 0.000 2.491 480 G HA2 0.106 3.960 3.960 -0.177 0.000 0.238 480 G HA3 0.106 3.960 3.960 -0.177 0.000 0.238 480 G C 0.450 175.387 174.900 0.063 0.000 1.277 480 G CA -0.150 44.922 45.100 -0.046 0.000 0.851 480 G HN 0.598 nan 8.290 nan 0.000 0.573 481 T N 0.900 115.349 114.554 -0.175 0.000 2.737 481 T HA -0.089 4.155 4.350 -0.177 0.000 0.269 481 T C 0.877 175.607 174.700 0.050 0.000 1.040 481 T CA 2.168 64.111 62.100 -0.261 0.000 1.142 481 T CB -0.158 68.572 68.868 -0.231 0.000 0.861 481 T HN 0.852 nan 8.240 nan 0.000 0.456 482 E N 0.229 120.462 120.200 0.056 0.000 2.393 482 E HA 0.586 4.830 4.350 -0.177 0.000 0.273 482 E C -1.515 175.075 176.600 -0.017 0.000 0.918 482 E CA -1.038 55.412 56.400 0.082 0.000 0.773 482 E CB 0.914 30.610 29.700 -0.007 0.000 1.275 482 E HN 0.059 nan 8.360 nan 0.000 0.451 483 N N 0.696 119.413 118.700 0.029 0.000 2.258 483 N HA 0.432 5.066 4.740 -0.177 0.000 0.299 483 N C -1.851 173.703 175.510 0.074 0.000 1.047 483 N CA -0.797 52.206 53.050 -0.078 0.000 0.814 483 N CB 1.472 39.816 38.487 -0.238 0.000 1.413 483 N HN 0.662 nan 8.380 nan 0.000 0.478 484 D N 1.133 121.535 120.400 0.003 0.000 2.645 484 D HA 0.423 4.957 4.640 -0.177 0.000 0.228 484 D C -1.105 175.264 176.300 0.115 0.000 1.148 484 D CA -0.564 53.501 54.000 0.108 0.000 0.860 484 D CB 2.201 43.009 40.800 0.014 0.000 1.548 484 D HN 0.376 nan 8.370 nan 0.000 0.460 485 M N 1.551 121.265 119.600 0.191 0.000 2.326 485 M HA 0.497 4.871 4.480 -0.177 0.000 0.292 485 M C -2.252 174.076 176.300 0.046 0.000 1.081 485 M CA -0.671 54.714 55.300 0.142 0.000 0.919 485 M CB 1.876 34.667 32.600 0.318 0.000 1.634 485 M HN 0.406 nan 8.290 nan 0.000 0.451 486 I N 4.833 125.329 120.570 -0.123 0.000 2.465 486 I HA 0.524 4.588 4.170 -0.177 0.000 0.291 486 I C -0.978 174.931 176.117 -0.347 0.000 1.014 486 I CA -0.593 60.476 61.300 -0.385 0.000 1.093 486 I CB 2.136 39.766 38.000 -0.616 0.000 1.267 486 I HN 0.393 nan 8.210 nan 0.000 0.431 487 V N 6.437 126.128 119.914 -0.372 0.000 2.378 487 V HA 0.426 4.440 4.120 -0.177 0.000 0.288 487 V C -0.531 175.358 176.094 -0.343 0.000 1.016 487 V CA -0.576 61.601 62.300 -0.205 0.000 0.840 487 V CB 1.072 32.927 31.823 0.053 0.000 0.994 487 V HN 0.344 nan 8.190 nan 0.000 0.431 488 F N 2.098 122.010 119.950 -0.063 0.000 2.385 488 F HA 0.395 4.815 4.527 -0.178 0.000 0.336 488 F C 1.432 177.217 175.800 -0.026 0.000 1.100 488 F CA -0.388 57.572 58.000 -0.066 0.000 1.116 488 F CB 1.625 40.582 39.000 -0.071 0.000 1.166 488 F HN 0.603 nan 8.300 nan 0.000 0.511 489 S N 2.021 117.861 115.700 0.234 0.000 3.477 489 S HA -0.140 4.224 4.470 -0.177 0.000 0.371 489 S C -2.465 172.185 174.600 0.083 0.000 0.965 489 S CA -0.287 57.988 58.200 0.125 0.000 1.239 489 S CB -1.949 61.313 63.200 0.102 0.000 0.918 489 S HN 0.373 nan 8.310 nan 0.000 0.498 490 P HA 0.081 nan 4.420 nan 0.000 0.267 490 P C 1.262 178.592 177.300 0.050 0.000 1.209 490 P CA 0.101 63.235 63.100 0.056 0.000 0.763 490 P CB 0.651 32.384 31.700 0.055 0.000 0.816 491 T N -0.919 113.662 114.554 0.045 0.000 3.007 491 T HA -0.104 4.139 4.350 -0.177 0.000 0.270 491 T C 1.264 175.985 174.700 0.035 0.000 1.107 491 T CA 1.592 63.714 62.100 0.037 0.000 1.118 491 T CB -1.089 67.797 68.868 0.030 0.000 0.889 491 T HN 0.497 nan 8.240 nan 0.000 0.506 492 T N -1.143 113.434 114.554 0.039 0.000 3.186 492 T HA 0.430 4.674 4.350 -0.177 0.000 0.257 492 T C 0.334 175.060 174.700 0.043 0.000 1.029 492 T CA -0.323 61.800 62.100 0.038 0.000 0.916 492 T CB -0.049 68.842 68.868 0.038 0.000 1.041 492 T HN 0.333 nan 8.240 nan 0.000 0.562 493 S N 0.766 116.491 115.700 0.042 0.000 2.569 493 S HA 0.437 4.801 4.470 -0.177 0.000 0.280 493 S C 0.033 174.652 174.600 0.033 0.000 1.111 493 S CA -0.491 57.733 58.200 0.040 0.000 0.887 493 S CB 1.703 64.927 63.200 0.041 0.000 1.095 493 S HN 0.295 nan 8.310 nan 0.000 0.476 494 D N 1.678 122.096 120.400 0.029 0.000 2.347 494 D HA 0.057 4.591 4.640 -0.177 0.000 0.213 494 D C 0.332 176.648 176.300 0.027 0.000 0.985 494 D CA 0.421 54.436 54.000 0.026 0.000 0.879 494 D CB -0.190 40.622 40.800 0.021 0.000 0.919 494 D HN 0.368 nan 8.370 nan 0.000 0.526 495 R N 0.626 121.142 120.500 0.026 0.000 2.500 495 R HA 0.458 4.692 4.340 -0.177 0.000 0.277 495 R C -1.877 174.446 176.300 0.038 0.000 1.026 495 R CA -1.644 54.474 56.100 0.030 0.000 1.058 495 R CB -0.133 30.180 30.300 0.022 0.000 1.078 495 R HN -0.112 nan 8.270 nan 0.000 0.509 496 P HA 0.014 nan 4.420 nan 0.000 0.245 496 P C -0.569 176.801 177.300 0.118 0.000 1.212 496 P CA 0.525 63.680 63.100 0.092 0.000 0.774 496 P CB 0.522 32.287 31.700 0.109 0.000 0.999 497 V N -0.619 119.312 119.914 0.028 0.000 3.077 497 V HA 0.419 4.433 4.120 -0.177 0.000 0.299 497 V C -1.974 173.973 176.094 -0.246 0.000 1.276 497 V CA -0.978 61.240 62.300 -0.137 0.000 0.993 497 V CB 2.268 33.982 31.823 -0.181 0.000 1.076 497 V HN -0.250 nan 8.190 nan 0.000 0.434 498 L N 4.817 125.788 121.223 -0.420 0.000 2.401 498 L HA 1.003 5.237 4.340 -0.177 0.000 0.266 498 L C -0.259 176.107 176.870 -0.841 0.000 0.991 498 L CA -0.495 53.977 54.840 -0.613 0.000 0.818 498 L CB 2.113 43.825 42.059 -0.578 0.000 1.321 498 L HN 0.878 nan 8.230 nan 0.000 0.413 499 A N 2.244 124.462 122.820 -1.003 0.000 2.498 499 A HA 0.892 5.106 4.320 -0.177 0.000 0.298 499 A C -2.053 175.008 177.584 -0.871 0.000 1.075 499 A CA -0.478 51.129 52.037 -0.717 0.000 0.714 499 A CB 1.794 20.567 19.000 -0.378 0.000 1.299 499 A HN 0.672 nan 8.150 nan 0.000 0.407 500 W N 0.735 121.872 121.300 -0.272 0.000 3.167 500 W HA 0.507 5.059 4.660 -0.181 0.000 0.324 500 W C -1.301 175.106 176.519 -0.186 0.000 1.230 500 W CA -0.281 56.883 57.345 -0.303 0.000 1.184 500 W CB 2.379 31.584 29.460 -0.425 0.000 1.414 500 W HN 1.033 nan 8.180 nan 0.000 0.551 501 D N -0.623 119.816 120.400 0.065 0.000 2.692 501 D HA 0.539 5.073 4.640 -0.177 0.000 0.303 501 D C -1.982 174.378 176.300 0.100 0.000 1.278 501 D CA -0.599 53.461 54.000 0.099 0.000 0.852 501 D CB 2.055 42.873 40.800 0.030 0.000 1.375 501 D HN 0.131 nan 8.370 nan 0.000 0.453 502 V N -0.114 119.884 119.914 0.140 0.000 2.655 502 V HA 0.549 4.563 4.120 -0.177 0.000 0.301 502 V C -1.739 174.434 176.094 0.132 0.000 1.082 502 V CA -0.455 61.936 62.300 0.152 0.000 0.899 502 V CB 1.655 33.632 31.823 0.257 0.000 1.014 502 V HN 0.578 nan 8.190 nan 0.000 0.429 503 V N 7.315 127.267 119.914 0.062 0.000 2.327 503 V HA 0.756 4.770 4.120 -0.177 0.000 0.272 503 V C 0.534 176.618 176.094 -0.018 0.000 1.019 503 V CA 0.107 62.417 62.300 0.017 0.000 0.814 503 V CB 1.132 32.931 31.823 -0.040 0.000 1.040 503 V HN 1.112 nan 8.190 nan 0.000 0.440 504 A N 5.980 128.781 122.820 -0.032 0.000 2.303 504 A HA 0.834 5.048 4.320 -0.177 0.000 0.317 504 A C -1.682 175.747 177.584 -0.259 0.000 1.149 504 A CA -1.558 50.372 52.037 -0.178 0.000 0.822 504 A CB 1.082 19.925 19.000 -0.263 0.000 1.131 504 A HN 0.545 nan 8.150 nan 0.000 0.493 505 P HA 0.152 nan 4.420 nan 0.000 0.222 505 P C 0.637 177.802 177.300 -0.225 0.000 1.153 505 P CA 1.474 64.315 63.100 -0.431 0.000 0.798 505 P CB 0.290 31.689 31.700 -0.501 0.000 0.796 506 G N -1.487 107.210 108.800 -0.172 0.000 2.506 506 G HA2 0.212 4.066 3.960 -0.177 0.000 0.292 506 G HA3 0.212 4.066 3.960 -0.177 0.000 0.292 506 G C -0.311 174.551 174.900 -0.065 0.000 1.425 506 G CA -0.245 44.810 45.100 -0.075 0.000 0.788 506 G HN -0.186 nan 8.290 nan 0.000 0.490 507 Q N 0.005 119.779 119.800 -0.043 0.000 2.124 507 Q HA 0.084 4.318 4.340 -0.177 0.000 0.202 507 Q C 1.328 177.322 176.000 -0.010 0.000 0.977 507 Q CA 1.985 57.729 55.803 -0.098 0.000 0.850 507 Q CB -0.098 28.533 28.738 -0.179 0.000 0.901 507 Q HN 0.590 nan 8.270 nan 0.000 0.429 508 S N -1.747 113.997 115.700 0.073 0.000 2.509 508 S HA 0.635 4.999 4.470 -0.177 0.000 0.297 508 S C 0.407 175.099 174.600 0.152 0.000 1.118 508 S CA -0.338 57.955 58.200 0.156 0.000 1.074 508 S CB 1.431 64.773 63.200 0.236 0.000 1.038 508 S HN 0.387 nan 8.310 nan 0.000 0.498 509 G N 2.861 111.777 108.800 0.194 0.000 3.324 509 G HA2 0.203 4.057 3.960 -0.177 0.000 0.251 509 G HA3 0.203 4.057 3.960 -0.177 0.000 0.251 509 G C -0.142 174.968 174.900 0.349 0.000 1.072 509 G CA -0.345 44.868 45.100 0.188 0.000 0.787 509 G HN 0.611 nan 8.290 nan 0.000 0.537 510 F N 1.771 121.850 119.950 0.216 0.000 2.443 510 F HA 0.605 5.025 4.527 -0.178 0.000 0.353 510 F C -0.174 175.695 175.800 0.116 0.000 1.101 510 F CA -0.846 57.243 58.000 0.149 0.000 1.226 510 F CB 0.609 39.671 39.000 0.105 0.000 1.140 510 F HN -0.145 nan 8.300 nan 0.000 0.557 511 I N 6.371 126.458 120.570 -0.806 0.000 2.478 511 I HA 0.403 4.467 4.170 -0.177 0.000 0.287 511 I C -0.038 175.405 176.117 -1.122 0.000 1.042 511 I CA -1.027 59.823 61.300 -0.750 0.000 1.067 511 I CB 1.458 39.219 38.000 -0.398 0.000 1.233 511 I HN 0.777 nan 8.210 nan 0.000 0.431 512 A N 7.479 129.788 122.820 -0.852 0.000 2.475 512 A HA 0.302 4.516 4.320 -0.177 0.000 0.239 512 A C -1.603 175.835 177.584 -0.245 0.000 1.087 512 A CA -0.604 51.184 52.037 -0.414 0.000 0.779 512 A CB -0.369 18.630 19.000 -0.002 0.000 1.036 512 A HN 0.613 nan 8.150 nan 0.000 0.506 513 P HA -0.155 nan 4.420 nan 0.000 0.218 513 P C 0.509 177.770 177.300 -0.066 0.000 1.148 513 P CA 1.708 64.766 63.100 -0.071 0.000 0.822 513 P CB -0.035 31.654 31.700 -0.018 0.000 0.784 514 D N -1.870 118.497 120.400 -0.054 0.000 2.336 514 D HA 0.079 4.613 4.640 -0.177 0.000 0.229 514 D C 1.351 177.610 176.300 -0.069 0.000 1.061 514 D CA 0.594 54.566 54.000 -0.047 0.000 0.875 514 D CB -0.975 39.808 40.800 -0.027 0.000 0.904 514 D HN 0.232 nan 8.370 nan 0.000 0.525 515 G N -0.745 107.990 108.800 -0.108 0.000 2.175 515 G HA2 -0.255 3.599 3.960 -0.177 0.000 0.244 515 G HA3 -0.255 3.599 3.960 -0.177 0.000 0.244 515 G C 0.338 175.146 174.900 -0.153 0.000 0.982 515 G CA 0.200 45.223 45.100 -0.129 0.000 0.641 515 G HN 0.433 nan 8.290 nan 0.000 0.527 516 T N 1.664 116.141 114.554 -0.129 0.000 2.769 516 T HA 0.448 4.692 4.350 -0.177 0.000 0.293 516 T C 0.765 175.366 174.700 -0.165 0.000 0.931 516 T CA -0.029 62.004 62.100 -0.112 0.000 1.139 516 T CB 1.983 70.827 68.868 -0.041 0.000 0.881 516 T HN 0.340 nan 8.240 nan 0.000 0.532 517 V N 3.864 123.643 119.914 -0.224 0.000 2.775 517 V HA 0.099 4.113 4.120 -0.177 0.000 0.299 517 V C 0.769 176.810 176.094 -0.088 0.000 1.062 517 V CA -0.502 61.592 62.300 -0.342 0.000 1.063 517 V CB 1.422 32.883 31.823 -0.603 0.000 0.994 517 V HN 0.885 nan 8.190 nan 0.000 0.483 518 D N 2.474 122.916 120.400 0.069 0.000 2.399 518 D HA 0.054 4.588 4.640 -0.177 0.000 0.241 518 D C 1.268 177.643 176.300 0.124 0.000 1.133 518 D CA 0.072 54.194 54.000 0.203 0.000 0.890 518 D CB 0.672 41.681 40.800 0.349 0.000 1.201 518 D HN 0.577 nan 8.370 nan 0.000 0.432 519 K N 1.447 121.876 120.400 0.048 0.000 2.144 519 K HA -0.230 3.984 4.320 -0.177 0.000 0.209 519 K C 0.404 176.846 176.600 -0.264 0.000 1.047 519 K CA 1.408 57.613 56.287 -0.137 0.000 0.927 519 K CB -0.027 32.341 32.500 -0.220 0.000 0.716 519 K HN 0.590 nan 8.250 nan 0.000 0.454 520 H N -1.160 117.978 119.070 0.114 0.000 2.507 520 H HA 0.008 4.458 4.556 -0.177 0.000 0.281 520 H C -0.049 175.350 175.328 0.118 0.000 1.160 520 H CA -0.193 55.910 56.048 0.091 0.000 0.981 520 H CB 0.180 29.973 29.762 0.051 0.000 1.665 520 H HN 0.322 nan 8.280 nan 0.000 0.554 521 Y N 2.240 122.589 120.300 0.080 0.000 2.420 521 Y HA -0.071 4.375 4.550 -0.173 0.000 0.292 521 Y C 1.508 177.412 175.900 0.006 0.000 1.119 521 Y CA 1.232 59.362 58.100 0.051 0.000 1.229 521 Y CB 0.835 39.317 38.460 0.038 0.000 1.026 521 Y HN 0.334 nan 8.280 nan 0.000 0.554 522 E N -1.351 118.921 120.200 0.120 0.000 2.801 522 E HA 0.052 4.296 4.350 -0.177 0.000 0.212 522 E C 0.027 176.631 176.600 0.007 0.000 0.963 522 E CA 0.357 56.765 56.400 0.013 0.000 1.247 522 E CB -0.287 29.476 29.700 0.105 0.000 1.076 522 E HN 0.425 nan 8.360 nan 0.000 0.504 523 D N 1.149 121.572 120.400 0.038 0.000 2.324 523 D HA -0.085 4.449 4.640 -0.177 0.000 0.235 523 D C 1.012 177.336 176.300 0.041 0.000 1.095 523 D CA 0.132 54.159 54.000 0.045 0.000 0.871 523 D CB 0.217 41.060 40.800 0.072 0.000 0.906 523 D HN 0.307 nan 8.370 nan 0.000 0.522 524 Q N -0.665 119.140 119.800 0.008 0.000 2.127 524 Q HA 0.176 4.410 4.340 -0.177 0.000 0.222 524 Q C 1.216 177.224 176.000 0.014 0.000 0.794 524 Q CA -0.274 55.542 55.803 0.022 0.000 1.010 524 Q CB 0.664 29.413 28.738 0.019 0.000 1.170 524 Q HN 0.077 nan 8.270 nan 0.000 0.479 525 L N 0.794 121.992 121.223 -0.041 0.000 2.109 525 L HA -0.065 4.169 4.340 -0.177 0.000 0.207 525 L C 1.722 178.613 176.870 0.034 0.000 1.086 525 L CA 1.781 56.570 54.840 -0.086 0.000 0.760 525 L CB 0.160 42.117 42.059 -0.170 0.000 0.910 525 L HN -0.103 nan 8.230 nan 0.000 0.437 526 K N -1.099 119.326 120.400 0.042 0.000 2.186 526 K HA 0.015 4.229 4.320 -0.177 0.000 0.202 526 K C 1.955 178.598 176.600 0.071 0.000 1.052 526 K CA 1.085 57.408 56.287 0.059 0.000 0.965 526 K CB -0.449 32.078 32.500 0.046 0.000 0.746 526 K HN 0.344 nan 8.250 nan 0.000 0.457 527 M N -0.540 119.107 119.600 0.077 0.000 2.117 527 M HA -0.222 4.151 4.480 -0.177 0.000 0.262 527 M C 1.975 178.334 176.300 0.098 0.000 1.065 527 M CA 1.642 56.991 55.300 0.082 0.000 1.114 527 M CB -0.217 32.431 32.600 0.079 0.000 1.361 527 M HN 0.105 nan 8.290 nan 0.000 0.408 528 Y N 1.157 121.467 120.300 0.016 0.000 2.114 528 Y HA -0.292 4.149 4.550 -0.183 0.000 0.284 528 Y C 2.297 178.126 175.900 -0.118 0.000 1.143 528 Y CA 2.517 60.620 58.100 0.005 0.000 1.135 528 Y CB -0.532 37.985 38.460 0.096 0.000 0.980 528 Y HN 0.357 nan 8.280 nan 0.000 0.499 529 E N 0.159 120.390 120.200 0.052 0.000 2.086 529 E HA -0.311 3.933 4.350 -0.177 0.000 0.200 529 E C 0.825 177.289 176.600 -0.225 0.000 1.012 529 E CA 1.744 58.097 56.400 -0.078 0.000 0.812 529 E CB -0.394 29.338 29.700 0.053 0.000 0.743 529 E HN 0.747 nan 8.360 nan 0.000 0.453 530 N N -0.770 117.882 118.700 -0.081 0.000 2.327 530 N HA -0.002 4.632 4.740 -0.177 0.000 0.231 530 N C -0.596 175.050 175.510 0.226 0.000 1.130 530 N CA -0.054 53.042 53.050 0.076 0.000 0.845 530 N CB -0.528 38.024 38.487 0.107 0.000 1.073 530 N HN 0.127 nan 8.380 nan 0.000 0.496 531 F N -1.657 118.300 119.950 0.012 0.000 3.090 531 F HA -0.203 4.216 4.527 -0.179 0.000 0.282 531 F C 1.188 177.145 175.800 0.262 0.000 0.923 531 F CA 0.491 58.550 58.000 0.097 0.000 0.977 531 F CB -1.754 37.287 39.000 0.068 0.000 0.954 531 F HN 0.323 nan 8.300 nan 0.000 0.695 532 G N 0.268 109.203 108.800 0.224 0.000 2.535 532 G HA2 0.810 4.664 3.960 -0.177 0.000 0.303 532 G HA3 0.810 4.664 3.960 -0.177 0.000 0.303 532 G C -0.261 174.685 174.900 0.077 0.000 1.237 532 G CA -0.612 44.551 45.100 0.105 0.000 0.986 532 G HN 0.427 nan 8.290 nan 0.000 0.494 533 R N -1.128 119.307 120.500 -0.108 0.000 2.692 533 R HA 0.537 4.771 4.340 -0.177 0.000 0.269 533 R C -1.138 175.128 176.300 -0.058 0.000 1.030 533 R CA -1.141 54.883 56.100 -0.127 0.000 0.882 533 R CB 1.578 31.568 30.300 -0.517 0.000 1.250 533 R HN 0.663 nan 8.270 nan 0.000 0.465 534 K N 0.715 121.112 120.400 -0.004 0.000 2.267 534 K HA 0.494 4.708 4.320 -0.177 0.000 0.246 534 K C -0.858 175.654 176.600 -0.146 0.000 0.954 534 K CA -0.804 55.459 56.287 -0.039 0.000 0.824 534 K CB 2.185 34.641 32.500 -0.073 0.000 1.167 534 K HN 0.505 nan 8.250 nan 0.000 0.431 535 S N 1.975 117.427 115.700 -0.414 0.000 2.564 535 S HA 0.203 4.566 4.470 -0.177 0.000 0.278 535 S C -0.007 173.906 174.600 -1.146 0.000 1.333 535 S CA -0.662 56.955 58.200 -0.971 0.000 1.048 535 S CB 0.201 62.547 63.200 -1.423 0.000 0.900 535 S HN 0.412 nan 8.310 nan 0.000 0.505 536 L N 2.644 123.289 121.223 -0.962 0.000 2.289 536 L HA 0.443 4.677 4.340 -0.177 0.000 0.285 536 L C -0.746 175.726 176.870 -0.664 0.000 1.049 536 L CA -0.456 53.973 54.840 -0.684 0.000 0.804 536 L CB 0.790 42.640 42.059 -0.349 0.000 1.195 536 L HN 0.703 nan 8.230 nan 0.000 0.428 537 W N 4.018 125.213 121.300 -0.175 0.000 2.512 537 W HA 0.413 4.970 4.660 -0.173 0.000 0.335 537 W C 0.417 176.886 176.519 -0.084 0.000 1.088 537 W CA -0.718 56.534 57.345 -0.155 0.000 1.236 537 W CB 1.451 30.817 29.460 -0.157 0.000 1.307 537 W HN 0.365 nan 8.180 nan 0.000 0.567 538 L N 1.535 122.886 121.223 0.214 0.000 2.675 538 L HA 0.232 4.465 4.340 -0.177 0.000 0.178 538 L C 1.344 178.277 176.870 0.106 0.000 1.135 538 L CA 0.864 55.791 54.840 0.145 0.000 0.855 538 L CB -0.614 41.493 42.059 0.081 0.000 1.235 538 L HN 0.363 nan 8.230 nan 0.000 0.499 539 T N -1.560 113.034 114.554 0.066 0.000 2.932 539 T HA 0.045 4.289 4.350 -0.177 0.000 0.312 539 T C 1.041 175.692 174.700 -0.081 0.000 1.071 539 T CA -0.161 61.937 62.100 -0.003 0.000 1.128 539 T CB 0.495 69.366 68.868 0.004 0.000 0.984 539 T HN 0.282 nan 8.240 nan 0.000 0.549 540 K N 1.092 121.423 120.400 -0.115 0.000 2.127 540 K HA -0.263 3.950 4.320 -0.177 0.000 0.208 540 K C 2.359 178.892 176.600 -0.111 0.000 1.047 540 K CA 1.964 58.169 56.287 -0.137 0.000 0.927 540 K CB -0.190 32.248 32.500 -0.103 0.000 0.716 540 K HN 0.818 nan 8.250 nan 0.000 0.450 541 Q N 1.015 120.761 119.800 -0.089 0.000 2.046 541 Q HA -0.182 4.052 4.340 -0.177 0.000 0.200 541 Q C 1.331 177.242 176.000 -0.147 0.000 0.975 541 Q CA 1.674 57.419 55.803 -0.097 0.000 0.836 541 Q CB 0.120 28.816 28.738 -0.071 0.000 0.896 541 Q HN 0.206 nan 8.270 nan 0.000 0.428 542 D N -0.210 120.090 120.400 -0.166 0.000 2.144 542 D HA -0.119 4.414 4.640 -0.177 0.000 0.200 542 D C 1.966 177.996 176.300 -0.449 0.000 0.978 542 D CA 0.965 54.759 54.000 -0.343 0.000 0.833 542 D CB -0.031 40.609 40.800 -0.266 0.000 0.961 542 D HN 0.131 nan 8.370 nan 0.000 0.470 543 V N 1.301 121.074 119.914 -0.236 0.000 2.427 543 V HA -0.154 3.860 4.120 -0.177 0.000 0.248 543 V C 2.339 178.350 176.094 -0.137 0.000 1.051 543 V CA 1.340 63.545 62.300 -0.159 0.000 1.048 543 V CB -0.228 31.548 31.823 -0.079 0.000 0.666 543 V HN 0.116 nan 8.190 nan 0.000 0.456 544 E N 0.256 120.374 120.200 -0.137 0.000 2.152 544 E HA -0.068 4.176 4.350 -0.177 0.000 0.192 544 E C 2.186 178.702 176.600 -0.140 0.000 0.983 544 E CA 1.314 57.647 56.400 -0.112 0.000 0.818 544 E CB -0.223 29.418 29.700 -0.099 0.000 0.758 544 E HN 0.566 nan 8.360 nan 0.000 0.467 545 A N -0.082 122.619 122.820 -0.198 0.000 2.218 545 A HA -0.043 4.171 4.320 -0.177 0.000 0.209 545 A C 0.775 178.056 177.584 -0.506 0.000 1.168 545 A CA 0.562 52.418 52.037 -0.302 0.000 0.804 545 A CB -0.275 18.530 19.000 -0.325 0.000 0.834 545 A HN 0.138 nan 8.150 nan 0.000 0.482 546 H N -1.001 117.883 119.070 -0.311 0.000 2.785 546 H HA 0.240 4.690 4.556 -0.176 0.000 0.268 546 H C 0.364 175.657 175.328 -0.058 0.000 1.153 546 H CA -0.408 55.526 56.048 -0.190 0.000 1.111 546 H CB 0.258 29.852 29.762 -0.280 0.000 1.633 546 H HN 0.268 nan 8.280 nan 0.000 0.576 547 K N 1.843 122.237 120.400 -0.009 0.000 2.485 547 K HA -0.065 4.149 4.320 -0.177 0.000 0.277 547 K C 0.724 177.341 176.600 0.028 0.000 0.990 547 K CA 0.483 56.778 56.287 0.013 0.000 0.994 547 K CB 0.691 33.180 32.500 -0.019 0.000 0.906 547 K HN 0.641 nan 8.250 nan 0.000 0.488 548 E N 1.039 121.268 120.200 0.048 0.000 2.508 548 E HA 0.057 4.301 4.350 -0.177 0.000 0.217 548 E C -0.499 176.127 176.600 0.044 0.000 0.896 548 E CA -0.412 56.022 56.400 0.057 0.000 1.118 548 E CB 0.549 30.312 29.700 0.104 0.000 1.133 548 E HN 0.459 nan 8.360 nan 0.000 0.526 549 S N -0.377 115.344 115.700 0.034 0.000 2.595 549 S HA 0.395 4.759 4.470 -0.177 0.000 0.270 549 S C -1.402 173.209 174.600 0.018 0.000 1.145 549 S CA -0.933 57.283 58.200 0.026 0.000 0.825 549 S CB 1.919 65.139 63.200 0.034 0.000 1.107 549 S HN 0.185 nan 8.310 nan 0.000 0.461 550 Q N 0.224 120.033 119.800 0.015 0.000 2.386 550 Q HA 0.550 4.784 4.340 -0.177 0.000 0.274 550 Q C -2.140 173.870 176.000 0.016 0.000 1.011 550 Q CA -0.316 55.495 55.803 0.014 0.000 0.867 550 Q CB 2.144 30.888 28.738 0.009 0.000 1.409 550 Q HN 0.892 nan 8.270 nan 0.000 0.395 551 E N 2.204 122.416 120.200 0.019 0.000 2.321 551 E HA 0.553 4.797 4.350 -0.177 0.000 0.278 551 E C -1.915 174.704 176.600 0.033 0.000 0.902 551 E CA -0.676 55.738 56.400 0.024 0.000 0.758 551 E CB 2.347 32.058 29.700 0.019 0.000 1.213 551 E HN 0.351 nan 8.360 nan 0.000 0.426 552 V N 5.364 125.309 119.914 0.051 0.000 2.407 552 V HA 0.386 4.400 4.120 -0.177 0.000 0.291 552 V C -0.252 175.913 176.094 0.119 0.000 1.018 552 V CA -0.640 61.702 62.300 0.070 0.000 0.842 552 V CB 1.220 33.101 31.823 0.097 0.000 0.996 552 V HN 0.649 nan 8.190 nan 0.000 0.426 553 L N 4.516 125.787 121.223 0.080 0.000 2.334 553 L HA 0.626 4.860 4.340 -0.177 0.000 0.275 553 L C -0.805 176.112 176.870 0.078 0.000 1.036 553 L CA -0.741 54.164 54.840 0.107 0.000 0.807 553 L CB 1.473 43.560 42.059 0.046 0.000 1.231 553 L HN 0.631 nan 8.230 nan 0.000 0.438 554 H N 1.283 120.356 119.070 0.007 0.000 2.646 554 H HA 0.651 5.101 4.556 -0.177 0.000 0.328 554 H C -1.023 174.309 175.328 0.006 0.000 0.998 554 H CA -0.394 55.658 56.048 0.007 0.000 1.225 554 H CB 1.694 31.459 29.762 0.006 0.000 1.457 554 H HN 0.191 nan 8.280 nan 0.000 0.505 555 V N 2.707 122.661 119.914 0.068 0.000 3.012 555 V HA 0.383 4.397 4.120 -0.177 0.000 0.307 555 V C -0.778 175.333 176.094 0.029 0.000 1.166 555 V CA -0.970 61.359 62.300 0.048 0.000 0.974 555 V CB 2.430 34.269 31.823 0.027 0.000 1.040 555 V HN 0.547 nan 8.190 nan 0.000 0.428 556 Q N 1.823 121.640 119.800 0.028 0.000 2.365 556 Q HA 0.558 4.791 4.340 -0.177 0.000 0.269 556 Q C -0.481 175.528 176.000 0.015 0.000 1.061 556 Q CA -0.657 55.157 55.803 0.019 0.000 0.816 556 Q CB 3.041 31.792 28.738 0.022 0.000 1.325 556 Q HN 0.815 nan 8.270 nan 0.000 0.446 557 R N 0.000 120.507 120.500 0.011 0.000 2.786 557 R HA 0.000 4.234 4.340 -0.177 0.000 0.208 557 R CA 0.000 56.106 56.100 0.009 0.000 0.921 557 R CB 0.000 30.305 30.300 0.009 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535