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 1a0t_1_R DATA FIRST_RESID 71 DATA SEQUENCE SGFEFHGYAR SGVIMNDSGA STKSGAYITP AGETGGAIGR LGNQADTYVE DATA SEQUENCE MNLEHKQTLD NGATTRFKVM VADGQTSYND WTASTSDLNV RQAFVELGNL DATA SEQUENCE PTFAGPFKGS TLWAGKRFDR DNFDIHWIDS DVVFLAGTGG GIYDVKWNDG DATA SEQUENCE LRSNFSLYGR NFGDIDDSSN SVQNYILTMN HFAGPLQMMV SGLRAKDNDE DATA SEQUENCE RKDSNGNLAK GDAANTGVHA LLGLHNDSFY GLRDGSSKTA LLYGHGLGAE DATA SEQUENCE VKGIGSDGAL RPGADTWRIA SYGTTPLSEN WSVAPAMLAQ RSKDRYADGD DATA SEQUENCE SYQWATFNLR LIQAINQNFA LAYEGSYQYM DLKPEGYNDR QAVNGSFYKL DATA SEQUENCE TFAPTFKVGS IGDFFSRPEI RFYTSWMDWS KKLNNYASDD ALGSDGFNSG DATA SEQUENCE GEWSFGVQME TWF 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 71 S HA 0.000 nan 4.470 nan 0.000 0.327 71 S C 0.000 174.561 174.600 -0.065 0.000 1.055 71 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 71 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 72 G N 0.530 109.311 108.800 -0.033 0.000 3.088 72 G HA2 0.570 4.527 3.960 -0.005 0.000 0.197 72 G HA3 0.570 4.527 3.960 -0.005 0.000 0.197 72 G C -1.114 173.819 174.900 0.055 0.000 1.611 72 G CA -0.299 44.796 45.100 -0.008 0.000 0.771 72 G HN 0.872 nan 8.290 nan 0.000 0.789 73 F N 1.805 121.768 119.950 0.022 0.000 2.385 73 F HA 0.704 5.228 4.527 -0.005 0.000 0.336 73 F C -0.203 175.614 175.800 0.028 0.000 1.100 73 F CA -0.593 57.441 58.000 0.057 0.000 1.116 73 F CB 1.467 40.514 39.000 0.078 0.000 1.166 73 F HN 0.271 nan 8.300 nan 0.000 0.511 74 E N 5.205 124.804 120.200 -1.003 0.000 2.292 74 E HA 0.275 4.622 4.350 -0.005 0.000 0.272 74 E C -2.009 173.856 176.600 -1.226 0.000 0.881 74 E CA -0.884 54.962 56.400 -0.923 0.000 0.754 74 E CB 2.610 32.000 29.700 -0.516 0.000 1.201 74 E HN 0.498 nan 8.360 nan 0.000 0.425 75 F N 4.008 123.358 119.950 -1.001 0.000 2.427 75 F HA 0.420 4.944 4.527 -0.005 0.000 0.348 75 F C -0.993 174.626 175.800 -0.302 0.000 1.125 75 F CA -0.389 57.323 58.000 -0.480 0.000 0.989 75 F CB 0.549 39.540 39.000 -0.016 0.000 1.165 75 F HN 0.454 nan 8.300 nan 0.000 0.442 76 H N 2.761 121.596 119.070 -0.392 0.000 2.864 76 H HA 0.909 5.462 4.556 -0.005 0.000 0.354 76 H C 0.079 174.881 175.328 -0.877 0.000 1.208 76 H CA -0.679 55.041 56.048 -0.546 0.000 1.191 76 H CB 1.724 31.298 29.762 -0.314 0.000 1.889 76 H HN 0.860 nan 8.280 nan 0.000 0.574 77 G N -0.625 107.590 108.800 -0.975 0.000 2.324 77 G HA2 0.287 4.244 3.960 -0.005 0.000 0.293 77 G HA3 0.287 4.244 3.960 -0.005 0.000 0.293 77 G C -2.484 172.089 174.900 -0.545 0.000 1.297 77 G CA -0.748 43.939 45.100 -0.689 0.000 0.853 77 G HN 0.518 nan 8.290 nan 0.000 0.535 78 Y N -0.011 120.138 120.300 -0.251 0.000 2.553 78 Y HA 0.814 5.361 4.550 -0.005 0.000 0.347 78 Y C -0.585 175.373 175.900 0.097 0.000 1.019 78 Y CA -0.278 57.828 58.100 0.010 0.000 1.032 78 Y CB 2.186 40.684 38.460 0.063 0.000 1.284 78 Y HN 1.675 nan 8.280 nan 0.000 0.466 79 A N 5.362 127.850 122.820 -0.552 0.000 2.532 79 A HA 0.738 5.055 4.320 -0.005 0.000 0.296 79 A C -1.738 175.642 177.584 -0.341 0.000 1.058 79 A CA -0.858 51.038 52.037 -0.234 0.000 0.729 79 A CB 1.366 20.364 19.000 -0.003 0.000 1.285 79 A HN 0.960 nan 8.150 nan 0.000 0.396 80 R N 0.294 120.778 120.500 -0.027 0.000 2.744 80 R HA 0.906 5.243 4.340 -0.005 0.000 0.279 80 R C -1.077 175.298 176.300 0.125 0.000 0.977 80 R CA -0.277 55.863 56.100 0.068 0.000 0.906 80 R CB 2.082 32.531 30.300 0.248 0.000 1.197 80 R HN 1.032 nan 8.270 nan 0.000 0.463 81 S N 1.037 116.799 115.700 0.102 0.000 2.582 81 S HA 0.697 5.164 4.470 -0.005 0.000 0.287 81 S C -1.298 173.355 174.600 0.090 0.000 1.146 81 S CA 0.109 58.374 58.200 0.108 0.000 0.941 81 S CB 1.367 64.615 63.200 0.079 0.000 1.115 81 S HN 1.181 nan 8.310 nan 0.000 0.458 82 G N 1.743 110.613 108.800 0.116 0.000 2.488 82 G HA2 0.600 4.557 3.960 -0.005 0.000 0.301 82 G HA3 0.600 4.557 3.960 -0.005 0.000 0.301 82 G C -1.983 172.962 174.900 0.075 0.000 1.339 82 G CA -0.297 44.853 45.100 0.084 0.000 0.803 82 G HN 0.946 nan 8.290 nan 0.000 0.482 83 V N 0.313 120.237 119.914 0.017 0.000 2.769 83 V HA 0.754 4.871 4.120 -0.005 0.000 0.312 83 V C -0.473 175.745 176.094 0.207 0.000 1.061 83 V CA -0.599 61.679 62.300 -0.037 0.000 0.931 83 V CB 1.733 33.386 31.823 -0.284 0.000 1.010 83 V HN 0.625 nan 8.190 nan 0.000 0.433 84 I N 5.261 126.021 120.570 0.317 0.000 2.607 84 I HA 0.578 4.745 4.170 -0.005 0.000 0.290 84 I C -0.665 175.650 176.117 0.331 0.000 1.129 84 I CA -0.471 61.040 61.300 0.352 0.000 1.042 84 I CB 2.009 40.207 38.000 0.329 0.000 1.242 84 I HN 0.673 nan 8.210 nan 0.000 0.421 85 M N 3.631 123.435 119.600 0.340 0.000 2.531 85 M HA 0.577 5.054 4.480 -0.005 0.000 0.286 85 M C -1.432 175.112 176.300 0.406 0.000 1.232 85 M CA -0.787 54.710 55.300 0.328 0.000 0.877 85 M CB 2.325 35.096 32.600 0.285 0.000 1.726 85 M HN 0.499 nan 8.290 nan 0.000 0.463 86 N N 0.048 118.968 118.700 0.366 0.000 2.366 86 N HA 0.197 4.934 4.740 -0.005 0.000 0.277 86 N C -0.110 175.694 175.510 0.490 0.000 1.275 86 N CA 0.205 53.510 53.050 0.425 0.000 0.964 86 N CB -0.048 38.649 38.487 0.349 0.000 1.167 86 N HN 0.832 nan 8.380 nan 0.000 0.568 87 D N -2.351 118.360 120.400 0.518 0.000 2.403 87 D HA -0.059 4.578 4.640 -0.005 0.000 0.227 87 D C 0.130 176.545 176.300 0.193 0.000 0.995 87 D CA 0.674 54.924 54.000 0.417 0.000 0.928 87 D CB -0.227 40.809 40.800 0.393 0.000 0.887 87 D HN 0.365 nan 8.370 nan 0.000 0.529 88 S N -0.964 114.850 115.700 0.191 0.000 2.554 88 S HA 0.417 4.885 4.470 -0.005 0.000 0.226 88 S C 1.437 176.103 174.600 0.110 0.000 0.980 88 S CA -0.174 58.101 58.200 0.125 0.000 0.939 88 S CB 0.715 63.991 63.200 0.126 0.000 0.832 88 S HN 0.585 nan 8.310 nan 0.000 0.486 89 G N 1.450 110.330 108.800 0.132 0.000 2.198 89 G HA2 -0.046 3.911 3.960 -0.005 0.000 0.257 89 G HA3 -0.046 3.911 3.960 -0.005 0.000 0.257 89 G C -0.003 174.979 174.900 0.138 0.000 1.042 89 G CA 0.155 45.326 45.100 0.118 0.000 0.791 89 G HN 0.898 nan 8.290 nan 0.000 0.502 90 A N -0.779 122.141 122.820 0.166 0.000 2.530 90 A HA 0.978 5.295 4.320 -0.005 0.000 0.288 90 A C 0.568 178.258 177.584 0.177 0.000 1.172 90 A CA 0.503 52.633 52.037 0.156 0.000 0.733 90 A CB 0.716 19.794 19.000 0.130 0.000 1.320 90 A HN 1.862 nan 8.150 nan 0.000 0.419 91 S N 0.025 115.810 115.700 0.143 0.000 2.573 91 S HA 0.546 5.014 4.470 -0.005 0.000 0.277 91 S C 0.334 175.009 174.600 0.125 0.000 1.346 91 S CA 0.544 58.818 58.200 0.122 0.000 1.034 91 S CB 0.270 63.503 63.200 0.054 0.000 0.879 91 S HN 1.399 nan 8.310 nan 0.000 0.528 92 T N -1.027 113.583 114.554 0.093 0.000 2.696 92 T HA 0.577 4.924 4.350 -0.005 0.000 0.291 92 T C -1.285 173.309 174.700 -0.177 0.000 1.095 92 T CA -1.302 60.825 62.100 0.046 0.000 1.026 92 T CB 0.825 69.809 68.868 0.192 0.000 1.390 92 T HN 0.476 nan 8.240 nan 0.000 0.513 93 K N 1.576 121.621 120.400 -0.591 0.000 2.143 93 K HA 0.782 5.099 4.320 -0.005 0.000 0.272 93 K C -0.162 176.163 176.600 -0.457 0.000 1.001 93 K CA -0.495 55.366 56.287 -0.710 0.000 0.915 93 K CB 1.432 33.164 32.500 -1.281 0.000 1.047 93 K HN 0.983 nan 8.250 nan 0.000 0.458 94 S N -0.793 114.752 115.700 -0.259 0.000 2.588 94 S HA 0.847 5.314 4.470 -0.005 0.000 0.269 94 S C -0.447 174.073 174.600 -0.132 0.000 1.157 94 S CA -0.349 57.774 58.200 -0.129 0.000 0.824 94 S CB 2.129 65.311 63.200 -0.031 0.000 1.126 94 S HN 0.904 nan 8.310 nan 0.000 0.464 95 G N -0.390 108.339 108.800 -0.118 0.000 2.326 95 G HA2 0.582 4.539 3.960 -0.005 0.000 0.478 95 G HA3 0.582 4.539 3.960 -0.005 0.000 0.478 95 G C 0.268 175.056 174.900 -0.186 0.000 1.551 95 G CA -0.181 44.846 45.100 -0.122 0.000 0.946 95 G HN 1.687 nan 8.290 nan 0.000 0.671 96 A N 0.041 122.739 122.820 -0.203 0.000 2.168 96 A HA 0.330 4.647 4.320 -0.005 0.000 0.215 96 A C 0.981 178.151 177.584 -0.689 0.000 1.152 96 A CA 1.477 53.256 52.037 -0.430 0.000 0.716 96 A CB -0.245 18.460 19.000 -0.492 0.000 0.794 96 A HN 0.987 nan 8.150 nan 0.000 0.465 97 Y N -0.462 119.649 120.300 -0.315 0.000 2.713 97 Y HA 0.275 4.822 4.550 -0.005 0.000 0.269 97 Y C 1.386 177.070 175.900 -0.360 0.000 1.106 97 Y CA -0.580 57.309 58.100 -0.353 0.000 1.174 97 Y CB -0.225 38.052 38.460 -0.306 0.000 1.186 97 Y HN 0.408 nan 8.280 nan 0.000 0.555 98 I N -2.265 118.119 120.570 -0.310 0.000 2.761 98 I HA 0.012 4.179 4.170 -0.005 0.000 0.261 98 I C 1.270 177.135 176.117 -0.420 0.000 1.198 98 I CA 0.298 61.399 61.300 -0.331 0.000 1.482 98 I CB -0.543 37.256 38.000 -0.334 0.000 1.100 98 I HN 0.129 nan 8.210 nan 0.000 0.445 99 T N -0.814 113.385 114.554 -0.593 0.000 2.860 99 T HA 0.241 4.588 4.350 -0.005 0.000 0.299 99 T C -1.558 172.864 174.700 -0.464 0.000 1.045 99 T CA -1.139 60.585 62.100 -0.627 0.000 1.071 99 T CB 0.803 69.202 68.868 -0.780 0.000 0.985 99 T HN -0.073 nan 8.240 nan 0.000 0.537 100 P HA -0.058 nan 4.420 nan 0.000 0.216 100 P C 1.630 178.576 177.300 -0.590 0.000 1.150 100 P CA 1.577 64.296 63.100 -0.635 0.000 0.843 100 P CB -0.314 30.842 31.700 -0.907 0.000 0.787 101 A N -0.361 122.138 122.820 -0.535 0.000 2.070 101 A HA -0.068 4.249 4.320 -0.005 0.000 0.220 101 A C 2.398 179.603 177.584 -0.632 0.000 1.159 101 A CA 1.775 53.470 52.037 -0.570 0.000 0.656 101 A CB -1.778 16.797 19.000 -0.708 0.000 0.800 101 A HN 0.286 nan 8.150 nan 0.000 0.453 102 G N -0.283 108.228 108.800 -0.481 0.000 2.462 102 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.220 102 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.220 102 G C 1.304 176.128 174.900 -0.126 0.000 1.121 102 G CA 0.893 45.826 45.100 -0.279 0.000 0.758 102 G HN 0.704 nan 8.290 nan 0.000 0.559 103 E N -0.008 120.116 120.200 -0.127 0.000 2.274 103 E HA -0.071 4.276 4.350 -0.005 0.000 0.194 103 E C 2.115 178.687 176.600 -0.047 0.000 0.996 103 E CA 1.313 57.682 56.400 -0.052 0.000 0.840 103 E CB -0.022 29.722 29.700 0.072 0.000 0.772 103 E HN 0.575 nan 8.360 nan 0.000 0.491 104 T N -3.272 111.255 114.554 -0.044 0.000 3.176 104 T HA 0.415 4.762 4.350 -0.005 0.000 0.263 104 T C 1.157 175.957 174.700 0.166 0.000 1.021 104 T CA 0.129 62.258 62.100 0.049 0.000 0.905 104 T CB 0.987 69.902 68.868 0.079 0.000 1.057 104 T HN 0.208 nan 8.240 nan 0.000 0.558 105 G N 0.682 109.475 108.800 -0.011 0.000 2.163 105 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.213 105 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.213 105 G C 0.528 175.162 174.900 -0.442 0.000 0.991 105 G CA -0.450 44.674 45.100 0.041 0.000 0.653 105 G HN 0.968 nan 8.290 nan 0.000 0.518 106 G N 0.882 108.942 108.800 -1.234 0.000 3.008 106 G HA2 0.639 4.596 3.960 -0.005 0.000 0.272 106 G HA3 0.639 4.596 3.960 -0.005 0.000 0.272 106 G C 0.717 175.009 174.900 -1.012 0.000 0.764 106 G CA 1.112 45.075 45.100 -1.894 0.000 2.029 106 G HN 1.551 nan 8.290 nan 0.000 0.587 107 A N 1.625 123.926 122.820 -0.865 0.000 2.462 107 A HA 0.600 4.918 4.320 -0.005 0.000 0.243 107 A C 0.622 177.836 177.584 -0.616 0.000 1.076 107 A CA -0.191 51.249 52.037 -0.996 0.000 0.773 107 A CB 0.239 18.657 19.000 -0.970 0.000 1.010 107 A HN 1.026 nan 8.150 nan 0.000 0.493 108 I N -0.866 119.366 120.570 -0.563 0.000 3.264 108 I HA 0.828 4.996 4.170 -0.005 0.000 0.309 108 I C 0.670 176.641 176.117 -0.243 0.000 1.099 108 I CA -1.222 59.879 61.300 -0.332 0.000 0.989 108 I CB 1.298 39.112 38.000 -0.311 0.000 1.250 108 I HN 0.658 nan 8.210 nan 0.000 0.478 109 G N 0.955 109.687 108.800 -0.113 0.000 2.321 109 G HA2 0.122 4.079 3.960 -0.005 0.000 0.237 109 G HA3 0.122 4.079 3.960 -0.005 0.000 0.237 109 G C 0.547 175.390 174.900 -0.096 0.000 1.282 109 G CA -0.226 44.834 45.100 -0.066 0.000 0.886 109 G HN 0.946 nan 8.290 nan 0.000 0.528 110 R N 1.879 122.321 120.500 -0.096 0.000 2.290 110 R HA 0.238 4.575 4.340 -0.005 0.000 0.197 110 R C 0.998 177.240 176.300 -0.097 0.000 0.913 110 R CA -0.521 55.510 56.100 -0.114 0.000 1.040 110 R CB 0.108 30.319 30.300 -0.148 0.000 0.992 110 R HN 0.385 nan 8.270 nan 0.000 0.500 111 L N 2.575 123.760 121.223 -0.063 0.000 2.513 111 L HA 0.086 4.424 4.340 -0.005 0.000 0.272 111 L C 0.634 177.330 176.870 -0.290 0.000 1.187 111 L CA 1.484 56.258 54.840 -0.111 0.000 0.895 111 L CB 0.533 42.581 42.059 -0.020 0.000 1.147 111 L HN 0.794 nan 8.230 nan 0.000 0.483 112 G N 3.451 111.852 108.800 -0.665 0.000 2.200 112 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.267 112 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.267 112 G C 0.556 175.166 174.900 -0.483 0.000 0.993 112 G CA 0.860 45.168 45.100 -1.320 0.000 0.701 112 G HN 0.761 nan 8.290 nan 0.000 0.524 113 N N -0.020 118.531 118.700 -0.248 0.000 2.416 113 N HA 0.239 4.976 4.740 -0.005 0.000 0.267 113 N C -0.110 175.359 175.510 -0.069 0.000 1.294 113 N CA -0.041 52.950 53.050 -0.098 0.000 0.891 113 N CB 0.304 38.747 38.487 -0.072 0.000 1.238 113 N HN 0.541 nan 8.380 nan 0.000 0.508 114 Q N -0.132 119.643 119.800 -0.042 0.000 2.350 114 Q HA 0.467 4.805 4.340 -0.005 0.000 0.255 114 Q C -0.649 175.406 176.000 0.092 0.000 0.951 114 Q CA -0.381 55.429 55.803 0.012 0.000 0.751 114 Q CB 1.809 30.553 28.738 0.011 0.000 1.296 114 Q HN 0.251 nan 8.270 nan 0.000 0.453 115 A N 2.060 124.948 122.820 0.113 0.000 2.308 115 A HA 0.058 4.375 4.320 -0.005 0.000 0.217 115 A C 0.287 178.005 177.584 0.223 0.000 1.216 115 A CA 0.048 52.209 52.037 0.207 0.000 0.864 115 A CB 0.098 19.228 19.000 0.217 0.000 0.902 115 A HN 0.693 nan 8.150 nan 0.000 0.499 116 D N -0.877 119.613 120.400 0.151 0.000 2.312 116 D HA 0.275 4.912 4.640 -0.005 0.000 0.248 116 D C -0.628 175.790 176.300 0.197 0.000 1.086 116 D CA -0.189 53.903 54.000 0.154 0.000 0.948 116 D CB 0.487 41.354 40.800 0.111 0.000 1.162 116 D HN -0.159 nan 8.370 nan 0.000 0.446 117 T N 1.536 116.205 114.554 0.191 0.000 3.029 117 T HA 0.148 4.495 4.350 -0.005 0.000 0.346 117 T C -1.047 173.774 174.700 0.203 0.000 1.211 117 T CA -0.354 61.855 62.100 0.181 0.000 1.009 117 T CB -0.717 68.238 68.868 0.145 0.000 1.084 117 T HN 0.290 nan 8.240 nan 0.000 0.536 118 Y N 3.863 124.236 120.300 0.123 0.000 2.328 118 Y HA 0.607 5.154 4.550 -0.005 0.000 0.337 118 Y C -0.763 175.249 175.900 0.186 0.000 1.008 118 Y CA -0.821 57.365 58.100 0.143 0.000 1.129 118 Y CB 0.816 39.378 38.460 0.170 0.000 1.185 118 Y HN 0.297 nan 8.280 nan 0.000 0.476 119 V N 5.913 125.545 119.914 -0.470 0.000 2.709 119 V HA 0.418 4.535 4.120 -0.005 0.000 0.308 119 V C -1.089 174.787 176.094 -0.363 0.000 1.062 119 V CA -1.065 61.090 62.300 -0.242 0.000 0.901 119 V CB 2.090 33.872 31.823 -0.068 0.000 1.003 119 V HN 0.726 nan 8.190 nan 0.000 0.425 120 E N 3.893 124.031 120.200 -0.105 0.000 2.218 120 E HA 0.609 4.956 4.350 -0.005 0.000 0.263 120 E C -1.300 175.320 176.600 0.032 0.000 0.879 120 E CA -0.549 55.827 56.400 -0.040 0.000 0.762 120 E CB 2.305 32.038 29.700 0.055 0.000 1.166 120 E HN 0.590 nan 8.360 nan 0.000 0.415 121 M N 2.817 122.464 119.600 0.077 0.000 2.114 121 M HA 0.358 4.835 4.480 -0.005 0.000 0.332 121 M C -0.757 175.634 176.300 0.152 0.000 1.014 121 M CA -0.648 54.776 55.300 0.206 0.000 0.956 121 M CB 1.251 34.031 32.600 0.301 0.000 1.551 121 M HN 0.179 nan 8.290 nan 0.000 0.427 122 N N 5.317 124.087 118.700 0.117 0.000 2.511 122 N HA 0.454 5.191 4.740 -0.005 0.000 0.249 122 N C -1.416 174.177 175.510 0.138 0.000 0.971 122 N CA -0.221 52.860 53.050 0.051 0.000 0.938 122 N CB 1.497 39.965 38.487 -0.031 0.000 1.131 122 N HN 0.601 nan 8.380 nan 0.000 0.505 123 L N 1.957 123.264 121.223 0.141 0.000 2.272 123 L HA 0.438 4.775 4.340 -0.005 0.000 0.289 123 L C 0.488 177.397 176.870 0.065 0.000 1.032 123 L CA -0.431 54.540 54.840 0.218 0.000 0.810 123 L CB 1.109 43.386 42.059 0.363 0.000 1.205 123 L HN 0.235 nan 8.230 nan 0.000 0.422 124 E N 1.890 122.057 120.200 -0.056 0.000 2.277 124 E HA 0.355 4.702 4.350 -0.005 0.000 0.266 124 E C -1.108 175.600 176.600 0.180 0.000 0.901 124 E CA -0.780 55.611 56.400 -0.016 0.000 0.782 124 E CB 2.740 32.371 29.700 -0.116 0.000 1.228 124 E HN 0.466 nan 8.360 nan 0.000 0.424 125 H N 2.726 121.896 119.070 0.168 0.000 2.866 125 H HA 0.275 4.828 4.556 -0.005 0.000 0.287 125 H C -1.062 174.336 175.328 0.116 0.000 1.106 125 H CA -0.431 55.731 56.048 0.189 0.000 1.396 125 H CB 0.543 30.445 29.762 0.234 0.000 1.469 125 H HN 0.345 nan 8.280 nan 0.000 0.500 126 K N 2.734 123.024 120.400 -0.183 0.000 2.090 126 K HA 0.286 4.603 4.320 -0.005 0.000 0.249 126 K C -0.434 176.013 176.600 -0.254 0.000 0.995 126 K CA -0.732 55.466 56.287 -0.148 0.000 0.914 126 K CB 1.798 34.252 32.500 -0.077 0.000 1.057 126 K HN 0.586 nan 8.250 nan 0.000 0.462 127 Q N 0.895 120.618 119.800 -0.128 0.000 2.378 127 Q HA 0.189 4.526 4.340 -0.005 0.000 0.262 127 Q C -1.861 174.114 176.000 -0.042 0.000 0.978 127 Q CA -0.426 55.316 55.803 -0.101 0.000 0.918 127 Q CB 2.099 30.784 28.738 -0.089 0.000 1.415 127 Q HN 0.561 nan 8.270 nan 0.000 0.409 128 T N 4.058 118.593 114.554 -0.031 0.000 2.812 128 T HA 0.509 4.856 4.350 -0.005 0.000 0.282 128 T C -0.687 174.007 174.700 -0.010 0.000 0.990 128 T CA -0.428 61.662 62.100 -0.017 0.000 0.960 128 T CB 0.677 69.537 68.868 -0.014 0.000 0.948 128 T HN 0.410 nan 8.240 nan 0.000 0.438 129 L N 2.993 124.212 121.223 -0.006 0.000 2.399 129 L HA 0.341 4.678 4.340 -0.005 0.000 0.265 129 L C 1.490 178.359 176.870 -0.001 0.000 1.089 129 L CA -0.251 54.588 54.840 -0.002 0.000 0.802 129 L CB 0.735 42.793 42.059 -0.001 0.000 1.180 129 L HN 0.633 nan 8.230 nan 0.000 0.454 130 D N -0.273 120.129 120.400 0.002 0.000 2.221 130 D HA -0.212 4.426 4.640 -0.005 0.000 0.204 130 D C 0.956 177.258 176.300 0.004 0.000 0.982 130 D CA 1.353 55.355 54.000 0.003 0.000 0.857 130 D CB -0.615 40.188 40.800 0.005 0.000 0.934 130 D HN 0.615 nan 8.370 nan 0.000 0.475 131 N N -0.475 118.227 118.700 0.003 0.000 2.434 131 N HA 0.108 4.845 4.740 -0.005 0.000 0.196 131 N C 1.526 177.037 175.510 0.002 0.000 1.183 131 N CA 0.593 53.645 53.050 0.005 0.000 0.849 131 N CB 0.185 38.676 38.487 0.006 0.000 0.992 131 N HN 0.353 nan 8.380 nan 0.000 0.460 132 G N -1.244 107.556 108.800 -0.001 0.000 2.253 132 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.251 132 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.251 132 G C 0.304 175.197 174.900 -0.011 0.000 0.998 132 G CA 0.118 45.216 45.100 -0.003 0.000 0.621 132 G HN 0.852 nan 8.290 nan 0.000 0.524 133 A N 1.048 123.859 122.820 -0.016 0.000 2.488 133 A HA 0.613 4.930 4.320 -0.005 0.000 0.249 133 A C 0.873 178.444 177.584 -0.022 0.000 1.083 133 A CA 1.533 53.552 52.037 -0.030 0.000 0.768 133 A CB 0.079 19.057 19.000 -0.036 0.000 1.017 133 A HN 1.789 nan 8.150 nan 0.000 0.496 134 T N -0.321 114.219 114.554 -0.024 0.000 2.918 134 T HA 0.754 5.101 4.350 -0.005 0.000 0.286 134 T C -0.203 174.498 174.700 0.002 0.000 1.026 134 T CA -0.597 61.497 62.100 -0.010 0.000 1.031 134 T CB 1.745 70.611 68.868 -0.004 0.000 1.046 134 T HN 0.496 nan 8.240 nan 0.000 0.479 135 T N 1.571 116.133 114.554 0.014 0.000 2.886 135 T HA 0.666 5.013 4.350 -0.005 0.000 0.292 135 T C -1.063 173.669 174.700 0.053 0.000 1.012 135 T CA -0.774 61.352 62.100 0.044 0.000 0.982 135 T CB 1.380 70.278 68.868 0.050 0.000 1.018 135 T HN 0.780 nan 8.240 nan 0.000 0.451 136 R N 3.082 123.636 120.500 0.090 0.000 2.522 136 R HA 0.563 4.900 4.340 -0.005 0.000 0.283 136 R C -2.077 174.279 176.300 0.093 0.000 1.074 136 R CA -0.655 55.489 56.100 0.074 0.000 0.925 136 R CB 1.283 31.605 30.300 0.036 0.000 1.205 136 R HN 0.582 nan 8.270 nan 0.000 0.436 137 F N 4.047 123.963 119.950 -0.056 0.000 2.520 137 F HA 0.567 5.093 4.527 -0.002 0.000 0.322 137 F C -1.345 174.315 175.800 -0.234 0.000 1.103 137 F CA -0.522 57.395 58.000 -0.139 0.000 0.926 137 F CB 1.552 40.544 39.000 -0.012 0.000 1.154 137 F HN 0.457 nan 8.300 nan 0.000 0.453 138 K N 5.863 125.355 120.400 -1.514 0.000 2.498 138 K HA 0.732 5.049 4.320 -0.005 0.000 0.254 138 K C -2.236 173.634 176.600 -1.216 0.000 0.933 138 K CA -0.774 54.793 56.287 -1.200 0.000 0.806 138 K CB 2.277 34.196 32.500 -0.968 0.000 1.301 138 K HN 0.557 nan 8.250 nan 0.000 0.432 139 V N 2.206 121.729 119.914 -0.652 0.000 2.735 139 V HA 0.574 4.691 4.120 -0.005 0.000 0.310 139 V C -0.515 175.487 176.094 -0.153 0.000 1.061 139 V CA -0.987 61.125 62.300 -0.313 0.000 0.913 139 V CB 1.600 33.386 31.823 -0.061 0.000 1.005 139 V HN 0.926 nan 8.190 nan 0.000 0.428 140 M N 4.218 123.755 119.600 -0.105 0.000 2.190 140 M HA 0.730 5.207 4.480 -0.005 0.000 0.312 140 M C -1.998 174.301 176.300 -0.003 0.000 0.990 140 M CA -0.489 54.773 55.300 -0.063 0.000 0.927 140 M CB 1.812 34.329 32.600 -0.137 0.000 1.571 140 M HN 0.556 nan 8.290 nan 0.000 0.427 141 V N 4.501 124.431 119.914 0.028 0.000 2.409 141 V HA 0.869 4.986 4.120 -0.005 0.000 0.291 141 V C -0.266 175.836 176.094 0.014 0.000 1.020 141 V CA -0.515 61.805 62.300 0.033 0.000 0.848 141 V CB 1.287 33.136 31.823 0.044 0.000 0.990 141 V HN 0.956 nan 8.190 nan 0.000 0.430 142 A N 3.807 126.629 122.820 0.003 0.000 2.423 142 A HA 0.930 5.247 4.320 -0.005 0.000 0.304 142 A C -1.241 176.297 177.584 -0.077 0.000 1.104 142 A CA -0.533 51.461 52.037 -0.071 0.000 0.757 142 A CB 2.002 20.990 19.000 -0.020 0.000 1.313 142 A HN 0.810 nan 8.150 nan 0.000 0.423 143 D N -0.848 119.446 120.400 -0.176 0.000 2.837 143 D HA 0.547 5.184 4.640 -0.005 0.000 0.220 143 D C -0.573 175.676 176.300 -0.085 0.000 1.236 143 D CA 0.374 54.321 54.000 -0.088 0.000 0.838 143 D CB 1.836 42.596 40.800 -0.067 0.000 1.647 143 D HN 0.856 nan 8.370 nan 0.000 0.486 144 G N 2.255 111.101 108.800 0.078 0.000 2.737 144 G HA2 0.535 4.492 3.960 -0.005 0.000 0.290 144 G HA3 0.535 4.492 3.960 -0.005 0.000 0.290 144 G C -1.268 173.696 174.900 0.106 0.000 1.482 144 G CA -0.605 44.625 45.100 0.215 0.000 1.017 144 G HN 0.212 nan 8.290 nan 0.000 0.529 145 Q N 0.931 120.787 119.800 0.093 0.000 2.353 145 Q HA 0.406 4.743 4.340 -0.005 0.000 0.268 145 Q C 0.930 176.960 176.000 0.050 0.000 1.045 145 Q CA -0.672 55.160 55.803 0.049 0.000 0.811 145 Q CB 2.119 30.878 28.738 0.036 0.000 1.305 145 Q HN 0.723 nan 8.270 nan 0.000 0.447 146 T N -2.691 111.863 114.554 -0.001 0.000 3.051 146 T HA 0.056 4.403 4.350 -0.005 0.000 0.255 146 T C 1.056 175.677 174.700 -0.132 0.000 1.085 146 T CA 0.125 62.197 62.100 -0.045 0.000 1.109 146 T CB 0.278 69.101 68.868 -0.076 0.000 0.921 146 T HN 0.327 nan 8.240 nan 0.000 0.488 147 S N 0.338 115.987 115.700 -0.085 0.000 2.549 147 S HA 0.180 4.647 4.470 -0.005 0.000 0.283 147 S C 0.258 174.877 174.600 0.030 0.000 1.320 147 S CA -0.634 57.510 58.200 -0.094 0.000 1.058 147 S CB 0.091 63.277 63.200 -0.022 0.000 0.882 147 S HN 0.338 nan 8.310 nan 0.000 0.498 148 Y N 2.694 123.025 120.300 0.052 0.000 2.511 148 Y HA 0.273 4.820 4.550 -0.005 0.000 0.279 148 Y C 1.045 176.981 175.900 0.060 0.000 1.157 148 Y CA -0.762 57.371 58.100 0.056 0.000 1.300 148 Y CB -0.696 37.799 38.460 0.058 0.000 1.052 148 Y HN 0.513 nan 8.280 nan 0.000 0.529 149 N N 1.068 119.889 118.700 0.202 0.000 2.399 149 N HA -0.040 4.697 4.740 -0.005 0.000 0.250 149 N C 0.721 176.323 175.510 0.154 0.000 1.272 149 N CA 0.536 53.685 53.050 0.165 0.000 0.928 149 N CB 0.570 39.146 38.487 0.149 0.000 1.158 149 N HN 0.340 nan 8.380 nan 0.000 0.463 150 D N -1.795 118.706 120.400 0.168 0.000 2.349 150 D HA -0.032 4.605 4.640 -0.005 0.000 0.224 150 D C -0.275 176.181 176.300 0.261 0.000 1.029 150 D CA 0.155 54.260 54.000 0.176 0.000 0.879 150 D CB 0.151 41.047 40.800 0.160 0.000 0.906 150 D HN 0.412 nan 8.370 nan 0.000 0.528 151 W N 1.878 123.201 121.300 0.039 0.000 2.728 151 W HA 0.290 4.948 4.660 -0.005 0.000 0.324 151 W C -0.983 175.554 176.519 0.030 0.000 1.012 151 W CA -0.754 56.609 57.345 0.030 0.000 1.279 151 W CB 1.979 31.454 29.460 0.025 0.000 1.289 151 W HN -0.107 nan 8.180 nan 0.000 0.418 152 T N 1.422 115.774 114.554 -0.338 0.000 3.355 152 T HA 0.324 4.671 4.350 -0.005 0.000 0.276 152 T C 1.134 175.633 174.700 -0.335 0.000 1.003 152 T CA 0.301 62.267 62.100 -0.223 0.000 0.943 152 T CB 0.667 69.468 68.868 -0.113 0.000 1.158 152 T HN 0.321 nan 8.240 nan 0.000 0.513 153 A N 2.356 124.813 122.820 -0.606 0.000 1.908 153 A HA -0.078 4.239 4.320 -0.005 0.000 0.218 153 A C 2.599 180.102 177.584 -0.134 0.000 1.181 153 A CA 2.043 53.832 52.037 -0.414 0.000 0.627 153 A CB -1.073 17.697 19.000 -0.384 0.000 0.818 153 A HN 0.828 nan 8.150 nan 0.000 0.445 154 S N -0.589 115.086 115.700 -0.042 0.000 2.402 154 S HA -0.112 4.355 4.470 -0.005 0.000 0.229 154 S C 1.473 176.063 174.600 -0.016 0.000 1.021 154 S CA 1.757 59.961 58.200 0.006 0.000 0.974 154 S CB -0.915 62.315 63.200 0.049 0.000 0.800 154 S HN 0.852 nan 8.310 nan 0.000 0.484 155 T N -1.382 113.150 114.554 -0.036 0.000 3.182 155 T HA 0.373 4.720 4.350 -0.005 0.000 0.277 155 T C 0.288 174.961 174.700 -0.045 0.000 1.013 155 T CA -0.205 61.875 62.100 -0.032 0.000 0.900 155 T CB 0.078 68.931 68.868 -0.025 0.000 1.098 155 T HN 0.215 nan 8.240 nan 0.000 0.543 156 S N 1.169 116.827 115.700 -0.070 0.000 2.549 156 S HA 0.142 4.610 4.470 -0.005 0.000 0.286 156 S C 0.188 174.762 174.600 -0.043 0.000 1.314 156 S CA -0.145 58.010 58.200 -0.076 0.000 1.062 156 S CB 0.146 63.276 63.200 -0.116 0.000 0.865 156 S HN 0.343 nan 8.310 nan 0.000 0.498 157 D N 2.790 123.173 120.400 -0.029 0.000 2.501 157 D HA 0.200 4.837 4.640 -0.005 0.000 0.224 157 D C -0.480 175.817 176.300 -0.004 0.000 1.202 157 D CA -0.337 53.658 54.000 -0.008 0.000 0.829 157 D CB 0.025 40.833 40.800 0.012 0.000 1.023 157 D HN 0.324 nan 8.370 nan 0.000 0.499 158 L N 2.405 123.615 121.223 -0.022 0.000 2.700 158 L HA 0.045 4.382 4.340 -0.005 0.000 0.276 158 L C 0.283 177.154 176.870 0.002 0.000 1.200 158 L CA 0.664 55.493 54.840 -0.018 0.000 0.951 158 L CB -0.957 41.082 42.059 -0.034 0.000 1.226 158 L HN 0.220 nan 8.230 nan 0.000 0.489 159 N N 1.583 120.294 118.700 0.018 0.000 2.405 159 N HA 0.430 5.168 4.740 -0.005 0.000 0.274 159 N C -1.475 174.063 175.510 0.047 0.000 1.170 159 N CA -1.058 52.012 53.050 0.034 0.000 0.848 159 N CB 1.322 39.834 38.487 0.042 0.000 1.629 159 N HN 0.039 nan 8.380 nan 0.000 0.481 160 V N 2.648 122.593 119.914 0.050 0.000 2.415 160 V HA 0.133 4.250 4.120 -0.005 0.000 0.267 160 V C 1.354 177.492 176.094 0.074 0.000 1.042 160 V CA -0.260 62.073 62.300 0.055 0.000 1.000 160 V CB 0.171 32.029 31.823 0.057 0.000 1.015 160 V HN 0.739 nan 8.190 nan 0.000 0.478 161 R N 2.943 123.490 120.500 0.078 0.000 2.112 161 R HA 0.158 4.495 4.340 -0.005 0.000 0.216 161 R C 0.341 176.668 176.300 0.046 0.000 1.080 161 R CA 0.650 56.829 56.100 0.132 0.000 0.996 161 R CB 0.324 30.753 30.300 0.215 0.000 0.902 161 R HN 0.682 nan 8.270 nan 0.000 0.449 162 Q N -1.131 118.641 119.800 -0.047 0.000 2.421 162 Q HA 0.659 4.996 4.340 -0.005 0.000 0.280 162 Q C -1.581 174.421 176.000 0.005 0.000 1.085 162 Q CA -0.718 55.059 55.803 -0.044 0.000 0.807 162 Q CB 2.975 31.602 28.738 -0.184 0.000 1.405 162 Q HN 0.125 nan 8.270 nan 0.000 0.419 163 A N 2.150 125.030 122.820 0.100 0.000 2.562 163 A HA 0.591 4.908 4.320 -0.005 0.000 0.297 163 A C -1.494 176.209 177.584 0.199 0.000 1.100 163 A CA -0.535 51.526 52.037 0.039 0.000 0.914 163 A CB 0.086 19.170 19.000 0.139 0.000 1.490 163 A HN 0.620 nan 8.150 nan 0.000 0.391 164 F N 0.229 120.131 119.950 -0.080 0.000 2.643 164 F HA 0.911 5.435 4.527 -0.005 0.000 0.314 164 F C -1.256 174.617 175.800 0.122 0.000 1.096 164 F CA -1.367 56.679 58.000 0.077 0.000 0.953 164 F CB 1.303 40.356 39.000 0.088 0.000 1.345 164 F HN 0.208 nan 8.300 nan 0.000 0.468 165 V N 0.996 121.150 119.914 0.399 0.000 2.769 165 V HA 0.529 4.646 4.120 -0.005 0.000 0.312 165 V C -0.965 175.371 176.094 0.403 0.000 1.061 165 V CA -0.711 61.770 62.300 0.301 0.000 0.931 165 V CB 1.908 33.890 31.823 0.265 0.000 1.010 165 V HN 0.852 nan 8.190 nan 0.000 0.433 166 E N 3.429 123.811 120.200 0.304 0.000 2.224 166 E HA 0.560 4.907 4.350 -0.005 0.000 0.265 166 E C -1.509 175.193 176.600 0.171 0.000 0.878 166 E CA -0.569 56.017 56.400 0.310 0.000 0.759 166 E CB 2.347 32.247 29.700 0.334 0.000 1.164 166 E HN 0.494 nan 8.360 nan 0.000 0.414 167 L N 2.902 124.198 121.223 0.122 0.000 2.277 167 L HA 0.543 4.880 4.340 -0.005 0.000 0.284 167 L C 0.378 177.231 176.870 -0.029 0.000 1.028 167 L CA -0.641 54.211 54.840 0.020 0.000 0.835 167 L CB 1.268 43.308 42.059 -0.032 0.000 1.215 167 L HN 0.555 nan 8.230 nan 0.000 0.425 168 G N 0.906 109.691 108.800 -0.024 0.000 2.454 168 G HA2 0.265 4.222 3.960 -0.005 0.000 0.329 168 G HA3 0.265 4.222 3.960 -0.005 0.000 0.329 168 G C 0.096 174.945 174.900 -0.086 0.000 1.177 168 G CA -0.584 44.493 45.100 -0.038 0.000 0.951 168 G HN 0.692 nan 8.290 nan 0.000 0.485 169 N N -0.905 117.748 118.700 -0.079 0.000 2.686 169 N HA -0.174 4.563 4.740 -0.005 0.000 0.261 169 N C -0.103 175.347 175.510 -0.101 0.000 1.001 169 N CA 0.269 53.281 53.050 -0.063 0.000 0.764 169 N CB -1.166 37.307 38.487 -0.023 0.000 0.898 169 N HN 0.478 nan 8.380 nan 0.000 0.544 170 L N 0.810 121.894 121.223 -0.231 0.000 2.367 170 L HA 0.204 4.541 4.340 -0.005 0.000 0.275 170 L C -0.500 176.349 176.870 -0.035 0.000 1.129 170 L CA -1.491 53.217 54.840 -0.219 0.000 0.839 170 L CB 0.586 42.323 42.059 -0.537 0.000 1.133 170 L HN 0.218 nan 8.230 nan 0.000 0.453 171 P HA -0.139 nan 4.420 nan 0.000 0.221 171 P C 1.271 178.634 177.300 0.105 0.000 1.145 171 P CA 1.153 64.285 63.100 0.054 0.000 0.795 171 P CB 0.296 32.017 31.700 0.034 0.000 0.775 172 T N -1.264 113.380 114.554 0.149 0.000 3.067 172 T HA 0.073 4.420 4.350 -0.005 0.000 0.261 172 T C 0.257 175.150 174.700 0.321 0.000 1.110 172 T CA 0.211 62.433 62.100 0.203 0.000 1.113 172 T CB -0.409 68.575 68.868 0.192 0.000 0.917 172 T HN -0.144 nan 8.240 nan 0.000 0.499 173 F N 1.846 121.808 119.950 0.021 0.000 2.424 173 F HA 0.652 5.176 4.527 -0.006 0.000 0.356 173 F C 0.561 176.416 175.800 0.091 0.000 1.110 173 F CA -1.844 56.187 58.000 0.052 0.000 1.161 173 F CB 0.347 39.397 39.000 0.083 0.000 1.115 173 F HN -0.001 nan 8.300 nan 0.000 0.507 174 A N 1.907 124.862 122.820 0.224 0.000 2.475 174 A HA 0.887 5.204 4.320 -0.005 0.000 0.281 174 A C 0.509 178.194 177.584 0.170 0.000 1.263 174 A CA -0.213 51.925 52.037 0.168 0.000 0.776 174 A CB 0.555 19.619 19.000 0.107 0.000 1.347 174 A HN 1.321 nan 8.150 nan 0.000 0.443 175 G N -0.273 108.588 108.800 0.102 0.000 2.583 175 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.292 175 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.292 175 G C -0.917 173.972 174.900 -0.019 0.000 1.203 175 G CA 0.522 45.659 45.100 0.061 0.000 0.987 175 G HN 0.933 nan 8.290 nan 0.000 0.554 176 P HA 0.078 nan 4.420 nan 0.000 0.226 176 P C 1.219 178.183 177.300 -0.560 0.000 1.153 176 P CA 1.363 64.186 63.100 -0.462 0.000 0.777 176 P CB -0.149 31.085 31.700 -0.777 0.000 0.794 177 F N -0.125 119.783 119.950 -0.071 0.000 2.732 177 F HA 0.200 4.725 4.527 -0.003 0.000 0.303 177 F C 2.231 178.132 175.800 0.168 0.000 1.110 177 F CA -0.110 57.920 58.000 0.050 0.000 1.355 177 F CB -0.470 38.523 39.000 -0.011 0.000 1.081 177 F HN -0.213 nan 8.300 nan 0.000 0.565 178 K N 1.523 122.039 120.400 0.192 0.000 1.990 178 K HA -0.172 4.145 4.320 -0.005 0.000 0.225 178 K C 2.000 178.681 176.600 0.136 0.000 1.053 178 K CA 1.991 58.373 56.287 0.157 0.000 0.982 178 K CB -1.082 31.462 32.500 0.074 0.000 0.734 178 K HN 0.229 nan 8.250 nan 0.000 0.448 179 G N 0.020 108.869 108.800 0.082 0.000 3.518 179 G HA2 0.137 4.095 3.960 -0.005 0.000 0.273 179 G HA3 0.137 4.095 3.960 -0.005 0.000 0.273 179 G C -0.338 174.607 174.900 0.075 0.000 1.199 179 G CA 0.225 45.360 45.100 0.058 0.000 0.899 179 G HN 0.470 nan 8.290 nan 0.000 0.533 180 S N -0.651 115.136 115.700 0.145 0.000 2.603 180 S HA 0.582 5.049 4.470 -0.005 0.000 0.268 180 S C -0.001 174.690 174.600 0.151 0.000 1.317 180 S CA -0.261 58.055 58.200 0.193 0.000 1.012 180 S CB 1.910 65.308 63.200 0.330 0.000 0.926 180 S HN 0.142 nan 8.310 nan 0.000 0.539 181 T N 2.466 117.144 114.554 0.206 0.000 2.840 181 T HA 0.443 4.790 4.350 -0.005 0.000 0.287 181 T C -0.700 174.156 174.700 0.261 0.000 0.991 181 T CA -0.824 61.389 62.100 0.188 0.000 0.964 181 T CB 0.306 69.302 68.868 0.212 0.000 0.954 181 T HN 0.683 nan 8.240 nan 0.000 0.438 182 L N 7.055 128.374 121.223 0.158 0.000 2.312 182 L HA 0.681 5.019 4.340 -0.005 0.000 0.281 182 L C -0.383 176.613 176.870 0.211 0.000 1.070 182 L CA -0.776 54.140 54.840 0.127 0.000 0.805 182 L CB 0.728 42.823 42.059 0.060 0.000 1.174 182 L HN 0.745 nan 8.230 nan 0.000 0.434 183 W N 3.708 125.021 121.300 0.022 0.000 3.029 183 W HA 0.833 5.490 4.660 -0.005 0.000 0.339 183 W C -1.768 174.754 176.519 0.005 0.000 1.198 183 W CA -1.176 56.205 57.345 0.060 0.000 1.148 183 W CB 1.582 31.093 29.460 0.085 0.000 1.451 183 W HN 0.619 nan 8.180 nan 0.000 0.564 184 A N 1.185 124.182 122.820 0.295 0.000 2.605 184 A HA 0.834 5.151 4.320 -0.005 0.000 0.294 184 A C -0.218 177.589 177.584 0.371 0.000 1.062 184 A CA 0.132 52.190 52.037 0.036 0.000 0.682 184 A CB 0.823 19.770 19.000 -0.088 0.000 1.278 184 A HN 2.402 nan 8.150 nan 0.000 0.410 185 G N 0.353 109.329 108.800 0.293 0.000 2.318 185 G HA2 0.319 4.276 3.960 -0.005 0.000 0.367 185 G HA3 0.319 4.276 3.960 -0.005 0.000 0.367 185 G C -0.636 174.462 174.900 0.329 0.000 1.260 185 G CA -0.185 45.104 45.100 0.314 0.000 1.055 185 G HN 1.193 nan 8.290 nan 0.000 0.484 186 K N 0.757 121.321 120.400 0.274 0.000 2.240 186 K HA 0.704 5.021 4.320 -0.005 0.000 0.271 186 K C 0.381 177.065 176.600 0.140 0.000 1.018 186 K CA -0.504 55.907 56.287 0.206 0.000 0.874 186 K CB 0.646 33.242 32.500 0.161 0.000 1.098 186 K HN 0.940 nan 8.250 nan 0.000 0.458 187 R N 2.030 122.552 120.500 0.036 0.000 2.733 187 R HA 0.384 4.721 4.340 -0.005 0.000 0.272 187 R C -1.499 174.760 176.300 -0.068 0.000 1.029 187 R CA -0.900 55.043 56.100 -0.260 0.000 0.888 187 R CB 0.414 30.153 30.300 -0.936 0.000 1.251 187 R HN 0.135 nan 8.270 nan 0.000 0.464 188 F N 0.606 120.382 119.950 -0.292 0.000 2.399 188 F HA 0.311 4.836 4.527 -0.004 0.000 0.334 188 F C 0.481 176.045 175.800 -0.395 0.000 1.097 188 F CA -1.340 56.454 58.000 -0.344 0.000 1.076 188 F CB 1.096 40.012 39.000 -0.140 0.000 1.162 188 F HN 0.630 nan 8.300 nan 0.000 0.495 189 D N 1.623 121.891 120.400 -0.221 0.000 2.455 189 D HA 0.037 4.674 4.640 -0.005 0.000 0.241 189 D C 1.517 177.723 176.300 -0.155 0.000 1.138 189 D CA 0.210 54.121 54.000 -0.148 0.000 0.877 189 D CB 0.828 41.562 40.800 -0.110 0.000 1.187 189 D HN 0.548 nan 8.370 nan 0.000 0.451 190 R N 2.375 122.710 120.500 -0.276 0.000 2.103 190 R HA -0.158 4.179 4.340 -0.005 0.000 0.242 190 R C 0.221 176.374 176.300 -0.246 0.000 1.142 190 R CA 1.440 57.303 56.100 -0.395 0.000 0.960 190 R CB 0.046 29.844 30.300 -0.836 0.000 0.858 190 R HN 0.556 nan 8.270 nan 0.000 0.439 191 D N 0.792 121.100 120.400 -0.153 0.000 2.323 191 D HA 0.022 4.660 4.640 -0.005 0.000 0.239 191 D C -0.291 176.126 176.300 0.194 0.000 1.129 191 D CA 0.135 54.148 54.000 0.021 0.000 0.865 191 D CB -0.233 40.649 40.800 0.138 0.000 0.913 191 D HN 0.169 nan 8.370 nan 0.000 0.517 192 N N 1.035 119.795 118.700 0.100 0.000 2.399 192 N HA 0.270 5.007 4.740 -0.005 0.000 0.250 192 N C -0.062 175.596 175.510 0.245 0.000 1.272 192 N CA 0.108 53.224 53.050 0.110 0.000 0.928 192 N CB 0.546 39.042 38.487 0.016 0.000 1.158 192 N HN 0.030 nan 8.380 nan 0.000 0.463 193 F N -1.707 118.257 119.950 0.024 0.000 2.654 193 F HA 0.517 5.041 4.527 -0.005 0.000 0.308 193 F C -0.943 174.850 175.800 -0.012 0.000 1.108 193 F CA -1.253 56.751 58.000 0.008 0.000 0.957 193 F CB 1.247 40.308 39.000 0.102 0.000 1.309 193 F HN 0.322 nan 8.300 nan 0.000 0.446 194 D N 1.180 121.581 120.400 0.002 0.000 2.585 194 D HA 0.511 5.148 4.640 -0.005 0.000 0.254 194 D C -1.117 175.084 176.300 -0.164 0.000 1.067 194 D CA -0.568 53.343 54.000 -0.148 0.000 1.090 194 D CB 2.197 42.858 40.800 -0.232 0.000 1.408 194 D HN 0.690 nan 8.370 nan 0.000 0.554 195 I N 1.748 122.175 120.570 -0.238 0.000 2.412 195 I HA 0.065 4.232 4.170 -0.005 0.000 0.279 195 I C 1.543 177.415 176.117 -0.408 0.000 1.063 195 I CA -0.661 60.427 61.300 -0.353 0.000 1.193 195 I CB 0.793 38.727 38.000 -0.109 0.000 1.370 195 I HN 0.465 nan 8.210 nan 0.000 0.479 196 H N 6.873 125.495 119.070 -0.746 0.000 2.357 196 H HA -0.212 4.341 4.556 -0.005 0.000 0.296 196 H C 1.125 176.104 175.328 -0.582 0.000 1.108 196 H CA 2.332 57.937 56.048 -0.738 0.000 1.273 196 H CB 0.276 29.551 29.762 -0.811 0.000 1.367 196 H HN 0.632 nan 8.280 nan 0.000 0.498 197 W N -0.026 121.117 121.300 -0.262 0.000 2.825 197 W HA 0.053 4.711 4.660 -0.004 0.000 0.243 197 W C 1.652 178.009 176.519 -0.270 0.000 1.293 197 W CA 0.014 57.202 57.345 -0.262 0.000 1.403 197 W CB -0.197 29.174 29.460 -0.148 0.000 1.134 197 W HN 0.239 nan 8.180 nan 0.000 0.666 198 I N 0.266 120.747 120.570 -0.149 0.000 4.147 198 I HA -0.054 4.114 4.170 -0.005 0.000 0.329 198 I C 0.276 176.214 176.117 -0.299 0.000 1.424 198 I CA 0.056 61.239 61.300 -0.194 0.000 1.127 198 I CB 0.113 38.038 38.000 -0.125 0.000 1.128 198 I HN -0.290 nan 8.210 nan 0.000 0.417 199 D N 1.996 122.198 120.400 -0.331 0.000 2.686 199 D HA -0.220 4.417 4.640 -0.005 0.000 0.235 199 D C -0.236 175.935 176.300 -0.215 0.000 1.160 199 D CA 0.893 54.710 54.000 -0.306 0.000 0.645 199 D CB -0.566 40.084 40.800 -0.250 0.000 1.039 199 D HN 0.278 nan 8.370 nan 0.000 0.423 200 S N 0.108 115.677 115.700 -0.218 0.000 2.571 200 S HA 0.379 4.846 4.470 -0.005 0.000 0.284 200 S C -0.692 173.797 174.600 -0.185 0.000 1.128 200 S CA -0.910 57.205 58.200 -0.142 0.000 0.970 200 S CB 1.276 64.418 63.200 -0.096 0.000 1.039 200 S HN 0.116 nan 8.310 nan 0.000 0.485 201 D N 3.002 123.275 120.400 -0.212 0.000 2.339 201 D HA 0.156 4.794 4.640 -0.005 0.000 0.245 201 D C 1.320 177.498 176.300 -0.203 0.000 1.115 201 D CA -0.248 53.616 54.000 -0.228 0.000 0.917 201 D CB 1.596 42.261 40.800 -0.224 0.000 1.192 201 D HN 0.331 nan 8.370 nan 0.000 0.428 202 V N 1.118 120.830 119.914 -0.337 0.000 2.379 202 V HA -0.049 4.068 4.120 -0.005 0.000 0.243 202 V C 0.710 176.617 176.094 -0.313 0.000 1.035 202 V CA 0.948 63.028 62.300 -0.366 0.000 1.035 202 V CB 0.243 31.618 31.823 -0.747 0.000 0.673 202 V HN 0.341 nan 8.190 nan 0.000 0.457 203 V N -0.618 119.053 119.914 -0.405 0.000 2.841 203 V HA 0.525 4.642 4.120 -0.005 0.000 0.310 203 V C -1.298 174.733 176.094 -0.105 0.000 1.090 203 V CA -0.575 61.605 62.300 -0.200 0.000 0.930 203 V CB 2.291 34.019 31.823 -0.157 0.000 1.014 203 V HN 0.220 nan 8.190 nan 0.000 0.425 204 F N 5.593 125.385 119.950 -0.264 0.000 2.771 204 F HA 0.686 5.210 4.527 -0.005 0.000 0.365 204 F C -1.204 174.404 175.800 -0.320 0.000 1.169 204 F CA -0.831 56.991 58.000 -0.297 0.000 1.093 204 F CB 1.376 40.183 39.000 -0.321 0.000 1.363 204 F HN 0.432 nan 8.300 nan 0.000 0.496 205 L N 5.853 126.636 121.223 -0.733 0.000 2.255 205 L HA 0.888 5.225 4.340 -0.005 0.000 0.289 205 L C -0.790 175.383 176.870 -1.162 0.000 1.046 205 L CA -0.269 54.064 54.840 -0.844 0.000 0.816 205 L CB 0.386 42.050 42.059 -0.659 0.000 1.197 205 L HN 0.656 nan 8.230 nan 0.000 0.427 206 A N 3.011 125.171 122.820 -1.100 0.000 2.566 206 A HA 1.017 5.334 4.320 -0.005 0.000 0.292 206 A C -0.110 177.278 177.584 -0.327 0.000 1.112 206 A CA 0.064 51.655 52.037 -0.743 0.000 0.707 206 A CB 1.444 19.955 19.000 -0.815 0.000 1.302 206 A HN 1.399 nan 8.150 nan 0.000 0.409 207 G N -0.998 107.833 108.800 0.052 0.000 2.291 207 G HA2 0.487 4.444 3.960 -0.005 0.000 0.249 207 G HA3 0.487 4.444 3.960 -0.005 0.000 0.249 207 G C -0.804 174.278 174.900 0.303 0.000 1.340 207 G CA 0.130 45.334 45.100 0.173 0.000 1.017 207 G HN 1.323 nan 8.290 nan 0.000 0.470 208 T N 0.324 115.022 114.554 0.241 0.000 2.824 208 T HA 0.819 5.166 4.350 -0.005 0.000 0.282 208 T C 0.563 175.344 174.700 0.136 0.000 0.993 208 T CA 0.722 62.936 62.100 0.190 0.000 0.967 208 T CB 1.363 70.303 68.868 0.120 0.000 0.960 208 T HN 2.076 nan 8.240 nan 0.000 0.441 209 G N 1.266 110.105 108.800 0.065 0.000 2.586 209 G HA2 0.666 4.623 3.960 -0.005 0.000 0.105 209 G HA3 0.666 4.623 3.960 -0.005 0.000 0.105 209 G C -0.611 173.998 174.900 -0.485 0.000 1.129 209 G CA 0.073 45.085 45.100 -0.146 0.000 1.127 209 G HN 1.054 nan 8.290 nan 0.000 0.532 210 G N -2.004 106.211 108.800 -0.975 0.000 2.576 210 G HA2 0.869 4.826 3.960 -0.005 0.000 0.290 210 G HA3 0.869 4.826 3.960 -0.005 0.000 0.290 210 G C -0.376 173.575 174.900 -1.581 0.000 1.442 210 G CA 0.779 44.913 45.100 -1.610 0.000 0.792 210 G HN 2.188 nan 8.290 nan 0.000 0.491 211 G N -1.391 106.401 108.800 -1.679 0.000 2.317 211 G HA2 0.567 4.524 3.960 -0.005 0.000 0.293 211 G HA3 0.567 4.524 3.960 -0.005 0.000 0.293 211 G C -2.006 172.561 174.900 -0.555 0.000 1.287 211 G CA -0.075 44.549 45.100 -0.792 0.000 0.850 211 G HN 1.375 nan 8.290 nan 0.000 0.515 212 I N -0.424 120.076 120.570 -0.115 0.000 2.569 212 I HA 0.691 4.858 4.170 -0.005 0.000 0.290 212 I C -1.439 174.713 176.117 0.059 0.000 1.088 212 I CA -1.107 60.232 61.300 0.065 0.000 1.047 212 I CB 1.705 39.840 38.000 0.226 0.000 1.237 212 I HN 0.509 nan 8.210 nan 0.000 0.421 213 Y N 4.766 125.252 120.300 0.309 0.000 2.420 213 Y HA 0.378 4.925 4.550 -0.005 0.000 0.334 213 Y C 0.081 176.055 175.900 0.123 0.000 1.094 213 Y CA -0.689 57.525 58.100 0.190 0.000 1.126 213 Y CB 0.879 39.413 38.460 0.123 0.000 1.217 213 Y HN 0.563 nan 8.280 nan 0.000 0.462 214 D N 0.619 121.159 120.400 0.232 0.000 2.760 214 D HA -0.137 4.500 4.640 -0.005 0.000 0.244 214 D C -1.155 175.136 176.300 -0.014 0.000 1.123 214 D CA 0.286 54.334 54.000 0.080 0.000 0.719 214 D CB -1.332 39.497 40.800 0.049 0.000 1.045 214 D HN 0.169 nan 8.370 nan 0.000 0.426 215 V N 0.904 120.760 119.914 -0.096 0.000 2.389 215 V HA 0.079 4.196 4.120 -0.005 0.000 0.264 215 V C 0.826 176.543 176.094 -0.628 0.000 1.049 215 V CA -0.228 61.810 62.300 -0.437 0.000 0.932 215 V CB 1.122 32.646 31.823 -0.498 0.000 1.011 215 V HN 0.035 nan 8.190 nan 0.000 0.475 216 K N 5.301 125.397 120.400 -0.506 0.000 2.316 216 K HA 0.332 4.649 4.320 -0.005 0.000 0.289 216 K C -0.790 175.597 176.600 -0.355 0.000 1.070 216 K CA 0.213 56.302 56.287 -0.329 0.000 0.928 216 K CB 0.457 32.871 32.500 -0.144 0.000 1.039 216 K HN 0.580 nan 8.250 nan 0.000 0.480 217 W N 2.498 123.805 121.300 0.012 0.000 2.516 217 W HA 0.192 4.849 4.660 -0.004 0.000 0.343 217 W C 0.984 177.509 176.519 0.009 0.000 1.094 217 W CA -0.869 56.478 57.345 0.003 0.000 1.250 217 W CB 0.698 30.171 29.460 0.021 0.000 1.308 217 W HN 0.794 nan 8.180 nan 0.000 0.588 218 N N 0.927 119.781 118.700 0.257 0.000 2.537 218 N HA -0.393 4.344 4.740 -0.005 0.000 0.242 218 N C -0.410 175.159 175.510 0.099 0.000 1.219 218 N CA 1.445 54.581 53.050 0.142 0.000 0.747 218 N CB -1.318 37.237 38.487 0.114 0.000 1.127 218 N HN 0.713 nan 8.380 nan 0.000 0.565 219 D N -2.196 118.257 120.400 0.087 0.000 2.800 219 D HA -0.130 4.508 4.640 -0.005 0.000 0.232 219 D C 0.878 177.213 176.300 0.059 0.000 1.137 219 D CA 1.576 55.609 54.000 0.055 0.000 0.718 219 D CB -1.640 39.185 40.800 0.042 0.000 1.084 219 D HN 0.874 nan 8.370 nan 0.000 0.432 220 G N -0.794 108.056 108.800 0.083 0.000 4.406 220 G HA2 0.268 4.226 3.960 -0.005 0.000 0.212 220 G HA3 0.268 4.226 3.960 -0.005 0.000 0.212 220 G C -0.433 174.536 174.900 0.114 0.000 0.941 220 G CA -0.115 45.033 45.100 0.081 0.000 0.821 220 G HN 0.245 nan 8.290 nan 0.000 0.429 221 L N 2.233 123.552 121.223 0.159 0.000 2.611 221 L HA 0.580 4.917 4.340 -0.005 0.000 0.263 221 L C -0.874 176.162 176.870 0.277 0.000 0.969 221 L CA -0.456 54.523 54.840 0.232 0.000 0.894 221 L CB 1.047 43.259 42.059 0.255 0.000 1.229 221 L HN 0.347 nan 8.230 nan 0.000 0.416 222 R N 2.740 123.386 120.500 0.244 0.000 2.668 222 R HA 0.879 5.217 4.340 -0.005 0.000 0.279 222 R C -0.631 175.858 176.300 0.315 0.000 0.976 222 R CA -0.796 55.408 56.100 0.174 0.000 0.978 222 R CB 1.944 32.296 30.300 0.086 0.000 1.133 222 R HN 0.499 nan 8.270 nan 0.000 0.484 223 S N 0.984 116.802 115.700 0.196 0.000 2.564 223 S HA 0.477 4.944 4.470 -0.005 0.000 0.274 223 S C -1.242 173.320 174.600 -0.062 0.000 1.124 223 S CA -1.031 57.243 58.200 0.125 0.000 0.869 223 S CB 1.749 65.133 63.200 0.306 0.000 1.105 223 S HN 0.572 nan 8.310 nan 0.000 0.472 224 N N 0.741 119.293 118.700 -0.247 0.000 2.269 224 N HA 0.682 5.419 4.740 -0.005 0.000 0.304 224 N C -1.693 173.554 175.510 -0.438 0.000 1.072 224 N CA -0.385 52.603 53.050 -0.103 0.000 0.802 224 N CB 1.107 39.717 38.487 0.204 0.000 1.348 224 N HN 0.431 nan 8.380 nan 0.000 0.484 225 F N 0.186 120.198 119.950 0.103 0.000 2.556 225 F HA 0.632 5.156 4.527 -0.005 0.000 0.314 225 F C 0.358 176.184 175.800 0.042 0.000 1.106 225 F CA -0.583 57.468 58.000 0.083 0.000 0.911 225 F CB 2.024 41.088 39.000 0.106 0.000 1.190 225 F HN 0.450 nan 8.300 nan 0.000 0.448 226 S N 2.030 117.861 115.700 0.219 0.000 2.587 226 S HA 0.760 5.227 4.470 -0.005 0.000 0.269 226 S C -2.157 172.505 174.600 0.104 0.000 1.154 226 S CA -0.866 57.402 58.200 0.113 0.000 0.824 226 S CB 1.888 65.232 63.200 0.240 0.000 1.118 226 S HN 0.725 nan 8.310 nan 0.000 0.462 227 L N 1.672 122.875 121.223 -0.033 0.000 2.343 227 L HA 0.737 5.075 4.340 -0.005 0.000 0.278 227 L C -2.136 174.741 176.870 0.011 0.000 0.996 227 L CA -0.288 54.569 54.840 0.029 0.000 0.831 227 L CB 0.933 42.967 42.059 -0.041 0.000 1.232 227 L HN 0.819 nan 8.230 nan 0.000 0.413 228 Y N 3.031 123.411 120.300 0.134 0.000 2.364 228 Y HA 0.746 5.294 4.550 -0.004 0.000 0.340 228 Y C 0.683 176.627 175.900 0.072 0.000 0.975 228 Y CA -0.437 57.733 58.100 0.117 0.000 1.089 228 Y CB 2.455 40.949 38.460 0.057 0.000 1.192 228 Y HN 0.714 nan 8.280 nan 0.000 0.454 229 G N 3.778 112.677 108.800 0.167 0.000 2.415 229 G HA2 0.777 4.734 3.960 -0.005 0.000 0.327 229 G HA3 0.777 4.734 3.960 -0.005 0.000 0.327 229 G C -0.905 173.870 174.900 -0.208 0.000 1.182 229 G CA -0.786 44.202 45.100 -0.187 0.000 0.924 229 G HN 0.598 nan 8.290 nan 0.000 0.470 230 R N 0.572 120.837 120.500 -0.393 0.000 2.869 230 R HA 0.446 4.784 4.340 -0.005 0.000 0.263 230 R C -1.135 174.897 176.300 -0.447 0.000 1.066 230 R CA -1.000 54.900 56.100 -0.333 0.000 0.960 230 R CB 1.988 32.093 30.300 -0.325 0.000 1.221 230 R HN 0.578 nan 8.270 nan 0.000 0.474 231 N N -0.343 118.150 118.700 -0.345 0.000 2.272 231 N HA 0.498 5.235 4.740 -0.005 0.000 0.305 231 N C -1.674 173.702 175.510 -0.223 0.000 1.103 231 N CA -0.411 52.467 53.050 -0.287 0.000 0.791 231 N CB 1.338 39.754 38.487 -0.118 0.000 1.356 231 N HN 0.172 nan 8.380 nan 0.000 0.486 232 F N 0.875 120.798 119.950 -0.045 0.000 2.508 232 F HA 0.753 5.277 4.527 -0.004 0.000 0.325 232 F C 1.081 176.869 175.800 -0.021 0.000 1.090 232 F CA -0.555 57.427 58.000 -0.030 0.000 0.945 232 F CB 1.358 40.344 39.000 -0.024 0.000 1.156 232 F HN 0.635 nan 8.300 nan 0.000 0.463 233 G N 2.144 111.060 108.800 0.193 0.000 2.693 233 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.226 233 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.226 233 G C -0.977 173.959 174.900 0.060 0.000 1.354 233 G CA -0.643 44.511 45.100 0.091 0.000 0.873 233 G HN 0.768 nan 8.290 nan 0.000 0.562 234 D N -0.166 120.256 120.400 0.037 0.000 2.338 234 D HA 0.351 4.988 4.640 -0.005 0.000 0.255 234 D C 1.581 177.895 176.300 0.023 0.000 1.237 234 D CA -0.378 53.636 54.000 0.024 0.000 0.883 234 D CB 0.751 41.560 40.800 0.015 0.000 1.087 234 D HN 0.514 nan 8.370 nan 0.000 0.485 235 I N 3.441 124.023 120.570 0.020 0.000 2.657 235 I HA -0.205 3.962 4.170 -0.005 0.000 0.261 235 I C 1.249 177.374 176.117 0.014 0.000 1.212 235 I CA 1.347 62.657 61.300 0.015 0.000 1.453 235 I CB 0.110 38.117 38.000 0.011 0.000 1.092 235 I HN 0.412 nan 8.210 nan 0.000 0.452 236 D N -0.421 119.987 120.400 0.014 0.000 2.240 236 D HA -0.053 4.584 4.640 -0.005 0.000 0.206 236 D C 0.588 176.896 176.300 0.012 0.000 0.963 236 D CA 0.495 54.502 54.000 0.012 0.000 0.863 236 D CB -0.087 40.719 40.800 0.010 0.000 0.973 236 D HN 0.306 nan 8.370 nan 0.000 0.501 237 D N 0.788 121.196 120.400 0.013 0.000 2.393 237 D HA 0.024 4.661 4.640 -0.005 0.000 0.232 237 D C 1.321 177.632 176.300 0.018 0.000 1.192 237 D CA -0.080 53.929 54.000 0.014 0.000 0.882 237 D CB 0.973 41.780 40.800 0.012 0.000 1.038 237 D HN -0.110 nan 8.370 nan 0.000 0.499 238 S N 1.846 117.556 115.700 0.017 0.000 2.419 238 S HA -0.222 4.245 4.470 -0.005 0.000 0.235 238 S C 1.723 176.336 174.600 0.022 0.000 1.019 238 S CA 1.289 59.501 58.200 0.019 0.000 0.982 238 S CB -0.304 62.906 63.200 0.017 0.000 0.789 238 S HN 0.416 nan 8.310 nan 0.000 0.490 239 S N 0.871 116.583 115.700 0.020 0.000 2.528 239 S HA 0.183 4.650 4.470 -0.005 0.000 0.219 239 S C 0.997 175.612 174.600 0.025 0.000 0.985 239 S CA 0.356 58.569 58.200 0.022 0.000 0.914 239 S CB -0.454 62.756 63.200 0.017 0.000 0.776 239 S HN 0.530 nan 8.310 nan 0.000 0.526 240 N N 1.149 119.865 118.700 0.026 0.000 2.416 240 N HA 0.281 5.018 4.740 -0.005 0.000 0.267 240 N C -1.187 174.350 175.510 0.044 0.000 1.294 240 N CA -0.170 52.899 53.050 0.031 0.000 0.891 240 N CB 0.929 39.429 38.487 0.021 0.000 1.238 240 N HN 0.235 nan 8.380 nan 0.000 0.508 241 S N -0.301 115.428 115.700 0.047 0.000 2.557 241 S HA 0.726 5.193 4.470 -0.005 0.000 0.291 241 S C -1.456 173.179 174.600 0.058 0.000 1.116 241 S CA -0.390 57.841 58.200 0.053 0.000 0.992 241 S CB 0.929 64.148 63.200 0.032 0.000 1.028 241 S HN -0.083 nan 8.310 nan 0.000 0.484 242 V N 4.687 124.645 119.914 0.073 0.000 2.971 242 V HA 0.484 4.601 4.120 -0.005 0.000 0.309 242 V C -0.828 175.229 176.094 -0.062 0.000 1.130 242 V CA -0.776 61.559 62.300 0.057 0.000 0.964 242 V CB 2.315 34.224 31.823 0.144 0.000 1.029 242 V HN 0.895 nan 8.190 nan 0.000 0.427 243 Q N 2.981 122.721 119.800 -0.100 0.000 2.274 243 Q HA 0.379 4.716 4.340 -0.005 0.000 0.256 243 Q C -0.383 175.385 176.000 -0.387 0.000 0.927 243 Q CA -0.131 55.497 55.803 -0.293 0.000 0.939 243 Q CB 1.488 30.091 28.738 -0.226 0.000 1.201 243 Q HN 0.692 nan 8.270 nan 0.000 0.426 244 N N 2.695 121.007 118.700 -0.645 0.000 2.424 244 N HA 0.241 4.978 4.740 -0.005 0.000 0.271 244 N C -1.596 173.612 175.510 -0.503 0.000 0.985 244 N CA -0.250 52.482 53.050 -0.530 0.000 0.921 244 N CB 0.719 38.693 38.487 -0.855 0.000 1.149 244 N HN 0.404 nan 8.380 nan 0.000 0.492 245 Y N 2.942 123.196 120.300 -0.078 0.000 2.387 245 Y HA 0.503 5.050 4.550 -0.005 0.000 0.336 245 Y C -0.030 175.869 175.900 -0.002 0.000 1.067 245 Y CA -0.552 57.530 58.100 -0.029 0.000 1.114 245 Y CB 1.405 39.856 38.460 -0.015 0.000 1.208 245 Y HN 0.360 nan 8.280 nan 0.000 0.458 246 I N 4.045 124.739 120.570 0.208 0.000 2.466 246 I HA 0.348 4.515 4.170 -0.005 0.000 0.289 246 I C -1.100 175.118 176.117 0.169 0.000 1.026 246 I CA -0.388 60.998 61.300 0.142 0.000 1.078 246 I CB 1.670 39.716 38.000 0.076 0.000 1.249 246 I HN 0.367 nan 8.210 nan 0.000 0.429 247 L N 5.267 126.567 121.223 0.129 0.000 2.296 247 L HA 0.693 5.030 4.340 -0.005 0.000 0.286 247 L C -0.246 176.698 176.870 0.123 0.000 1.023 247 L CA -0.196 54.720 54.840 0.126 0.000 0.812 247 L CB 1.882 44.000 42.059 0.100 0.000 1.223 247 L HN 0.688 nan 8.230 nan 0.000 0.421 248 T N 4.966 119.607 114.554 0.144 0.000 2.952 248 T HA 0.623 4.970 4.350 -0.005 0.000 0.305 248 T C -0.774 173.975 174.700 0.082 0.000 1.064 248 T CA -0.763 61.401 62.100 0.106 0.000 1.008 248 T CB 1.279 70.199 68.868 0.087 0.000 1.078 248 T HN 0.555 nan 8.240 nan 0.000 0.459 249 M N 3.659 123.250 119.600 -0.015 0.000 2.253 249 M HA 0.574 5.051 4.480 -0.005 0.000 0.314 249 M C -1.101 174.906 176.300 -0.489 0.000 1.019 249 M CA -0.681 54.465 55.300 -0.257 0.000 0.932 249 M CB 1.634 34.195 32.600 -0.064 0.000 1.606 249 M HN 0.591 nan 8.290 nan 0.000 0.430 250 N N 2.169 120.490 118.700 -0.631 0.000 2.399 250 N HA 0.469 5.206 4.740 -0.005 0.000 0.280 250 N C -1.813 173.308 175.510 -0.648 0.000 1.008 250 N CA -0.566 52.169 53.050 -0.524 0.000 0.894 250 N CB 1.353 39.737 38.487 -0.172 0.000 1.273 250 N HN 0.821 nan 8.380 nan 0.000 0.486 251 H N 2.074 120.959 119.070 -0.308 0.000 2.495 251 H HA 0.403 4.956 4.556 -0.005 0.000 0.348 251 H C -1.160 173.959 175.328 -0.347 0.000 1.113 251 H CA -0.489 55.459 56.048 -0.166 0.000 1.195 251 H CB 1.219 30.953 29.762 -0.046 0.000 1.521 251 H HN 0.331 nan 8.280 nan 0.000 0.509 252 F N 1.235 121.276 119.950 0.152 0.000 2.493 252 F HA 0.592 5.116 4.527 -0.005 0.000 0.329 252 F C -0.211 175.640 175.800 0.085 0.000 1.126 252 F CA -0.839 57.209 58.000 0.080 0.000 0.937 252 F CB 1.872 40.875 39.000 0.004 0.000 1.146 252 F HN 0.610 nan 8.300 nan 0.000 0.442 253 A N 3.162 126.117 122.820 0.224 0.000 2.763 253 A HA 0.681 4.998 4.320 -0.005 0.000 0.325 253 A C 0.508 178.164 177.584 0.120 0.000 1.209 253 A CA -0.041 52.086 52.037 0.150 0.000 0.764 253 A CB -0.126 18.939 19.000 0.108 0.000 1.120 253 A HN 1.394 nan 8.150 nan 0.000 0.463 254 G N 3.174 112.038 108.800 0.107 0.000 2.536 254 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.280 254 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.280 254 G C -0.628 174.325 174.900 0.088 0.000 1.152 254 G CA 0.343 45.487 45.100 0.074 0.000 0.970 254 G HN 0.777 nan 8.290 nan 0.000 0.549 255 P HA 0.288 nan 4.420 nan 0.000 0.236 255 P C 0.701 178.102 177.300 0.168 0.000 1.177 255 P CA 0.456 63.622 63.100 0.111 0.000 0.773 255 P CB 0.219 31.962 31.700 0.072 0.000 0.878 256 L N 0.635 121.943 121.223 0.141 0.000 2.334 256 L HA 0.378 4.715 4.340 -0.005 0.000 0.277 256 L C -0.029 176.923 176.870 0.138 0.000 1.075 256 L CA -0.195 54.722 54.840 0.129 0.000 0.804 256 L CB 1.103 43.211 42.059 0.082 0.000 1.174 256 L HN -0.120 nan 8.230 nan 0.000 0.438 257 Q N 5.321 125.178 119.800 0.096 0.000 2.323 257 Q HA 0.498 4.836 4.340 -0.005 0.000 0.271 257 Q C -1.679 174.281 176.000 -0.067 0.000 1.048 257 Q CA -0.621 55.139 55.803 -0.071 0.000 0.792 257 Q CB 1.862 30.595 28.738 -0.009 0.000 1.280 257 Q HN 0.752 nan 8.270 nan 0.000 0.441 258 M N 5.718 125.239 119.600 -0.132 0.000 2.093 258 M HA 0.428 4.905 4.480 -0.005 0.000 0.297 258 M C -1.922 174.324 176.300 -0.091 0.000 0.938 258 M CA -0.450 54.831 55.300 -0.032 0.000 0.920 258 M CB 1.644 34.279 32.600 0.059 0.000 1.517 258 M HN 0.831 nan 8.290 nan 0.000 0.427 259 M N 5.763 125.331 119.600 -0.053 0.000 2.294 259 M HA 0.659 5.136 4.480 -0.005 0.000 0.335 259 M C -2.032 174.285 176.300 0.028 0.000 1.079 259 M CA -0.615 54.651 55.300 -0.056 0.000 0.982 259 M CB 1.578 34.174 32.600 -0.007 0.000 1.651 259 M HN 0.538 nan 8.290 nan 0.000 0.437 260 V N 3.605 123.529 119.914 0.018 0.000 2.525 260 V HA 0.548 4.665 4.120 -0.005 0.000 0.299 260 V C -0.832 175.308 176.094 0.076 0.000 1.034 260 V CA -0.571 61.773 62.300 0.073 0.000 0.863 260 V CB 2.071 33.944 31.823 0.083 0.000 0.999 260 V HN 0.949 nan 8.190 nan 0.000 0.423 261 S N 2.467 118.231 115.700 0.107 0.000 2.526 261 S HA 0.822 5.289 4.470 -0.005 0.000 0.293 261 S C 0.125 174.779 174.600 0.090 0.000 1.092 261 S CA -0.626 57.622 58.200 0.081 0.000 0.980 261 S CB 2.074 65.286 63.200 0.021 0.000 1.048 261 S HN 1.066 nan 8.310 nan 0.000 0.483 262 G N 2.179 111.029 108.800 0.083 0.000 2.422 262 G HA2 0.646 4.603 3.960 -0.005 0.000 0.317 262 G HA3 0.646 4.603 3.960 -0.005 0.000 0.317 262 G C -0.764 174.184 174.900 0.080 0.000 1.210 262 G CA -0.719 44.430 45.100 0.081 0.000 0.930 262 G HN 0.616 nan 8.290 nan 0.000 0.468 263 L N 0.995 122.264 121.223 0.077 0.000 2.334 263 L HA 0.858 5.195 4.340 -0.005 0.000 0.273 263 L C -0.055 176.872 176.870 0.095 0.000 1.013 263 L CA -1.311 53.577 54.840 0.080 0.000 0.816 263 L CB 2.327 44.423 42.059 0.062 0.000 1.278 263 L HN 0.518 nan 8.230 nan 0.000 0.431 264 R N 1.687 122.253 120.500 0.110 0.000 2.508 264 R HA 0.688 5.025 4.340 -0.005 0.000 0.283 264 R C -1.887 174.492 176.300 0.131 0.000 1.120 264 R CA -0.328 55.844 56.100 0.121 0.000 0.958 264 R CB 2.083 32.450 30.300 0.113 0.000 1.215 264 R HN 0.918 nan 8.270 nan 0.000 0.427 265 A N 5.101 128.006 122.820 0.142 0.000 2.483 265 A HA 0.287 4.604 4.320 -0.005 0.000 0.308 265 A C -0.633 177.035 177.584 0.139 0.000 1.291 265 A CA -0.695 51.427 52.037 0.142 0.000 0.774 265 A CB 0.771 19.937 19.000 0.277 0.000 1.134 265 A HN 0.719 nan 8.150 nan 0.000 0.471 266 K N 2.521 122.992 120.400 0.118 0.000 2.447 266 K HA 0.110 4.427 4.320 -0.005 0.000 0.281 266 K C -0.632 176.020 176.600 0.087 0.000 1.031 266 K CA 0.317 56.660 56.287 0.094 0.000 1.019 266 K CB 0.112 32.662 32.500 0.083 0.000 0.918 266 K HN 0.688 nan 8.250 nan 0.000 0.476 267 D N 2.267 122.711 120.400 0.074 0.000 2.800 267 D HA -0.209 4.429 4.640 -0.005 0.000 0.232 267 D C 0.447 176.790 176.300 0.072 0.000 1.137 267 D CA 0.853 54.891 54.000 0.062 0.000 0.718 267 D CB -1.135 39.696 40.800 0.052 0.000 1.084 267 D HN 0.752 nan 8.370 nan 0.000 0.432 268 N N 1.390 120.144 118.700 0.090 0.000 2.188 268 N HA -0.161 4.576 4.740 -0.005 0.000 0.184 268 N C 1.154 176.689 175.510 0.042 0.000 1.018 268 N CA 2.007 55.115 53.050 0.098 0.000 0.858 268 N CB 0.067 38.627 38.487 0.122 0.000 0.989 268 N HN 0.360 nan 8.380 nan 0.000 0.426 269 D N -0.421 119.998 120.400 0.032 0.000 2.378 269 D HA -0.105 4.532 4.640 -0.005 0.000 0.222 269 D C 0.416 176.729 176.300 0.020 0.000 0.980 269 D CA 0.816 54.827 54.000 0.017 0.000 0.907 269 D CB -0.491 40.318 40.800 0.016 0.000 0.899 269 D HN 0.466 nan 8.370 nan 0.000 0.527 270 E N -0.426 119.791 120.200 0.028 0.000 2.499 270 E HA 0.166 4.513 4.350 -0.005 0.000 0.199 270 E C -0.106 176.510 176.600 0.027 0.000 1.016 270 E CA -0.444 55.972 56.400 0.026 0.000 0.933 270 E CB 0.477 30.194 29.700 0.028 0.000 1.050 270 E HN 0.132 nan 8.360 nan 0.000 0.462 271 R N 1.819 122.336 120.500 0.028 0.000 2.296 271 R HA 0.163 4.500 4.340 -0.005 0.000 0.323 271 R C -0.210 176.101 176.300 0.018 0.000 1.067 271 R CA 0.304 56.421 56.100 0.028 0.000 0.946 271 R CB 0.579 30.899 30.300 0.034 0.000 0.991 271 R HN -0.097 nan 8.270 nan 0.000 0.448 272 K N 2.699 123.110 120.400 0.017 0.000 2.183 272 K HA 0.082 4.399 4.320 -0.005 0.000 0.274 272 K C -0.204 176.401 176.600 0.009 0.000 1.009 272 K CA -0.763 55.531 56.287 0.012 0.000 0.888 272 K CB 1.076 33.583 32.500 0.011 0.000 1.078 272 K HN 0.541 nan 8.250 nan 0.000 0.459 273 D N 0.588 120.991 120.400 0.004 0.000 2.380 273 D HA -0.075 4.562 4.640 -0.005 0.000 0.254 273 D C 0.939 177.240 176.300 0.001 0.000 1.288 273 D CA -0.381 53.619 54.000 0.001 0.000 1.008 273 D CB 0.348 41.144 40.800 -0.006 0.000 1.099 273 D HN 0.377 nan 8.370 nan 0.000 0.537 274 S N -0.850 114.849 115.700 -0.001 0.000 2.402 274 S HA -0.272 4.195 4.470 -0.005 0.000 0.233 274 S C 1.446 176.045 174.600 -0.001 0.000 1.030 274 S CA 1.046 59.246 58.200 -0.001 0.000 1.003 274 S CB -0.748 62.450 63.200 -0.003 0.000 0.813 274 S HN 0.524 nan 8.310 nan 0.000 0.477 275 N N 1.423 120.122 118.700 -0.003 0.000 2.171 275 N HA 0.057 4.794 4.740 -0.005 0.000 0.184 275 N C 1.387 176.897 175.510 -0.000 0.000 1.021 275 N CA 1.268 54.317 53.050 -0.003 0.000 0.854 275 N CB -0.112 38.372 38.487 -0.005 0.000 0.994 275 N HN 0.682 nan 8.380 nan 0.000 0.426 276 G N 0.103 108.904 108.800 0.001 0.000 2.273 276 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.162 276 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.162 276 G C -0.319 174.583 174.900 0.003 0.000 1.006 276 G CA -0.586 44.516 45.100 0.003 0.000 0.704 276 G HN 0.169 nan 8.290 nan 0.000 0.487 277 N N 0.449 119.150 118.700 0.002 0.000 2.495 277 N HA 0.502 5.239 4.740 -0.005 0.000 0.280 277 N C 0.367 175.879 175.510 0.004 0.000 1.168 277 N CA -0.429 52.622 53.050 0.002 0.000 0.978 277 N CB 1.233 39.720 38.487 -0.001 0.000 1.191 277 N HN 0.148 nan 8.380 nan 0.000 0.497 278 L N 1.576 122.802 121.223 0.006 0.000 2.462 278 L HA 0.024 4.361 4.340 -0.005 0.000 0.272 278 L C 1.695 178.568 176.870 0.005 0.000 1.166 278 L CA -0.286 54.559 54.840 0.007 0.000 0.880 278 L CB 0.498 42.562 42.059 0.010 0.000 1.142 278 L HN 0.672 nan 8.230 nan 0.000 0.473 279 A N 3.916 126.739 122.820 0.004 0.000 1.933 279 A HA -0.113 4.204 4.320 -0.005 0.000 0.218 279 A C 2.093 179.679 177.584 0.003 0.000 1.175 279 A CA 1.467 53.503 52.037 -0.001 0.000 0.628 279 A CB -0.008 18.990 19.000 -0.003 0.000 0.814 279 A HN 0.788 nan 8.150 nan 0.000 0.444 280 K N -4.675 115.729 120.400 0.007 0.000 2.755 280 K HA 0.313 4.631 4.320 -0.005 0.000 0.214 280 K C 1.413 178.024 176.600 0.018 0.000 1.572 280 K CA 1.107 57.404 56.287 0.017 0.000 1.020 280 K CB 0.283 32.787 32.500 0.007 0.000 1.905 280 K HN 0.677 nan 8.250 nan 0.000 0.467 281 G N 2.072 110.878 108.800 0.011 0.000 2.527 281 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 281 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 281 G C 0.258 175.164 174.900 0.010 0.000 1.177 281 G CA 0.810 45.918 45.100 0.013 0.000 0.695 281 G HN 0.462 nan 8.290 nan 0.000 0.517 282 D N 1.681 122.087 120.400 0.010 0.000 2.463 282 D HA 0.623 5.260 4.640 -0.005 0.000 0.224 282 D C 0.960 177.253 176.300 -0.011 0.000 1.174 282 D CA 0.794 54.796 54.000 0.003 0.000 0.829 282 D CB -0.153 40.650 40.800 0.006 0.000 0.993 282 D HN 1.006 nan 8.370 nan 0.000 0.497 283 A N 0.384 123.195 122.820 -0.015 0.000 2.351 283 A HA 0.616 4.933 4.320 -0.005 0.000 0.257 283 A C 0.574 178.137 177.584 -0.035 0.000 1.087 283 A CA -0.157 51.856 52.037 -0.039 0.000 0.798 283 A CB 0.499 19.466 19.000 -0.055 0.000 1.033 283 A HN 0.391 nan 8.150 nan 0.000 0.488 284 A N 1.219 124.007 122.820 -0.054 0.000 2.371 284 A HA 0.464 4.781 4.320 -0.005 0.000 0.257 284 A C 0.633 178.226 177.584 0.015 0.000 1.089 284 A CA -0.530 51.491 52.037 -0.026 0.000 0.794 284 A CB 0.117 19.087 19.000 -0.051 0.000 1.029 284 A HN 0.821 nan 8.150 nan 0.000 0.488 285 N N -0.485 118.241 118.700 0.044 0.000 2.294 285 N HA 0.068 4.805 4.740 -0.005 0.000 0.186 285 N C 0.254 175.821 175.510 0.095 0.000 1.107 285 N CA 1.177 54.275 53.050 0.080 0.000 0.884 285 N CB 0.598 39.126 38.487 0.067 0.000 1.030 285 N HN 0.863 nan 8.380 nan 0.000 0.482 286 T N -2.643 111.957 114.554 0.077 0.000 2.865 286 T HA 0.828 5.176 4.350 -0.005 0.000 0.294 286 T C -0.085 174.658 174.700 0.072 0.000 1.119 286 T CA -0.845 61.304 62.100 0.082 0.000 1.007 286 T CB 2.554 71.467 68.868 0.075 0.000 1.225 286 T HN 0.038 nan 8.240 nan 0.000 0.515 287 G N -0.689 108.156 108.800 0.076 0.000 2.646 287 G HA2 0.608 4.565 3.960 -0.005 0.000 0.291 287 G HA3 0.608 4.565 3.960 -0.005 0.000 0.291 287 G C -2.081 172.863 174.900 0.072 0.000 1.445 287 G CA -0.645 44.493 45.100 0.063 0.000 0.814 287 G HN 0.910 nan 8.290 nan 0.000 0.495 288 V N 0.975 120.927 119.914 0.064 0.000 2.841 288 V HA 0.721 4.838 4.120 -0.005 0.000 0.310 288 V C -1.131 174.989 176.094 0.043 0.000 1.090 288 V CA -0.695 61.648 62.300 0.073 0.000 0.930 288 V CB 2.154 34.032 31.823 0.091 0.000 1.014 288 V HN 0.986 nan 8.190 nan 0.000 0.425 289 H N 2.636 121.680 119.070 -0.045 0.000 2.996 289 H HA 0.857 5.410 4.556 -0.005 0.000 0.368 289 H C -1.146 174.164 175.328 -0.028 0.000 1.185 289 H CA 0.082 56.075 56.048 -0.092 0.000 1.160 289 H CB 2.357 32.064 29.762 -0.093 0.000 1.820 289 H HN 0.884 nan 8.280 nan 0.000 0.547 290 A N 4.364 127.022 122.820 -0.269 0.000 2.594 290 A HA 0.538 4.855 4.320 -0.005 0.000 0.295 290 A C -2.056 175.452 177.584 -0.127 0.000 1.071 290 A CA -0.693 51.314 52.037 -0.050 0.000 0.685 290 A CB 2.067 21.068 19.000 0.002 0.000 1.285 290 A HN 0.437 nan 8.150 nan 0.000 0.405 291 L N 2.115 123.353 121.223 0.025 0.000 2.436 291 L HA 0.698 5.035 4.340 -0.005 0.000 0.268 291 L C -1.966 174.944 176.870 0.066 0.000 0.974 291 L CA -0.499 54.374 54.840 0.055 0.000 0.826 291 L CB 1.419 43.560 42.059 0.136 0.000 1.291 291 L HN 0.807 nan 8.230 nan 0.000 0.406 292 L N 4.460 125.731 121.223 0.080 0.000 2.343 292 L HA 0.734 5.071 4.340 -0.005 0.000 0.278 292 L C -0.014 176.913 176.870 0.095 0.000 0.996 292 L CA -0.335 54.552 54.840 0.079 0.000 0.831 292 L CB 1.733 43.842 42.059 0.083 0.000 1.232 292 L HN 0.857 nan 8.230 nan 0.000 0.413 293 G N 4.346 113.201 108.800 0.091 0.000 2.519 293 G HA2 0.680 4.637 3.960 -0.005 0.000 0.307 293 G HA3 0.680 4.637 3.960 -0.005 0.000 0.307 293 G C -1.727 173.172 174.900 -0.001 0.000 1.266 293 G CA -0.477 44.656 45.100 0.054 0.000 0.970 293 G HN 0.436 nan 8.290 nan 0.000 0.481 294 L N 1.491 122.636 121.223 -0.130 0.000 2.372 294 L HA 0.366 4.704 4.340 -0.005 0.000 0.273 294 L C -1.011 175.717 176.870 -0.237 0.000 0.989 294 L CA -0.846 53.942 54.840 -0.086 0.000 0.841 294 L CB 1.595 43.631 42.059 -0.038 0.000 1.225 294 L HN 0.612 nan 8.230 nan 0.000 0.414 295 H N 2.742 121.767 119.070 -0.074 0.000 2.685 295 H HA 0.357 4.910 4.556 -0.005 0.000 0.286 295 H C -0.375 174.895 175.328 -0.096 0.000 1.102 295 H CA -0.564 55.409 56.048 -0.125 0.000 1.254 295 H CB 0.412 30.091 29.762 -0.139 0.000 1.397 295 H HN 0.413 nan 8.280 nan 0.000 0.473 296 N N 1.503 120.170 118.700 -0.056 0.000 2.495 296 N HA 0.050 4.787 4.740 -0.005 0.000 0.280 296 N C 0.054 175.545 175.510 -0.031 0.000 1.168 296 N CA -0.316 52.703 53.050 -0.053 0.000 0.978 296 N CB 1.458 39.877 38.487 -0.114 0.000 1.191 296 N HN 0.605 nan 8.380 nan 0.000 0.497 297 D N -0.884 119.515 120.400 -0.001 0.000 2.424 297 D HA 0.127 4.764 4.640 -0.005 0.000 0.220 297 D C -0.450 175.876 176.300 0.045 0.000 1.150 297 D CA 0.096 54.112 54.000 0.027 0.000 0.831 297 D CB 0.267 41.086 40.800 0.031 0.000 0.981 297 D HN 0.475 nan 8.370 nan 0.000 0.500 298 S N -1.205 114.513 115.700 0.030 0.000 2.607 298 S HA 0.356 4.823 4.470 -0.005 0.000 0.273 298 S C -0.642 173.995 174.600 0.062 0.000 1.148 298 S CA -0.977 57.270 58.200 0.079 0.000 0.833 298 S CB 0.749 63.999 63.200 0.083 0.000 1.130 298 S HN -0.007 nan 8.310 nan 0.000 0.470 299 F N 3.196 123.149 119.950 0.005 0.000 2.613 299 F HA 0.305 4.829 4.527 -0.005 0.000 0.341 299 F C -0.147 175.717 175.800 0.106 0.000 1.288 299 F CA -0.255 57.747 58.000 0.004 0.000 1.103 299 F CB -1.325 37.740 39.000 0.109 0.000 1.423 299 F HN 0.696 nan 8.300 nan 0.000 0.651 300 Y N 2.524 122.655 120.300 -0.282 0.000 3.721 300 Y HA -0.271 4.277 4.550 -0.005 0.000 0.218 300 Y C 1.561 177.420 175.900 -0.069 0.000 1.188 300 Y CA 0.748 58.708 58.100 -0.234 0.000 1.607 300 Y CB -1.643 36.587 38.460 -0.383 0.000 1.496 300 Y HN 0.919 nan 8.280 nan 0.000 0.626 301 G N -0.715 108.139 108.800 0.089 0.000 2.179 301 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.257 301 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.257 301 G C 0.181 175.155 174.900 0.123 0.000 1.010 301 G CA 0.595 45.752 45.100 0.095 0.000 0.736 301 G HN 0.696 nan 8.290 nan 0.000 0.513 302 L N -1.806 119.529 121.223 0.188 0.000 3.217 302 L HA 0.627 4.964 4.340 -0.005 0.000 0.288 302 L C 0.460 177.448 176.870 0.197 0.000 1.202 302 L CA 0.224 55.172 54.840 0.179 0.000 1.027 302 L CB 0.261 42.431 42.059 0.186 0.000 1.427 302 L HN 0.404 nan 8.230 nan 0.000 0.600 303 R N -0.708 119.931 120.500 0.232 0.000 2.728 303 R HA 0.314 4.652 4.340 -0.005 0.000 0.274 303 R C -1.556 174.852 176.300 0.180 0.000 1.032 303 R CA -0.667 55.542 56.100 0.181 0.000 0.866 303 R CB 1.179 31.580 30.300 0.169 0.000 1.263 303 R HN -0.098 nan 8.270 nan 0.000 0.475 304 D N 0.449 120.919 120.400 0.116 0.000 2.423 304 D HA 0.448 5.086 4.640 -0.005 0.000 0.238 304 D C 0.652 177.043 176.300 0.151 0.000 1.142 304 D CA 1.860 55.928 54.000 0.113 0.000 0.884 304 D CB 1.435 42.282 40.800 0.079 0.000 1.199 304 D HN 0.789 nan 8.370 nan 0.000 0.438 305 G N -0.062 108.836 108.800 0.163 0.000 2.292 305 G HA2 0.353 4.310 3.960 -0.005 0.000 0.194 305 G HA3 0.353 4.310 3.960 -0.005 0.000 0.194 305 G C -1.220 173.792 174.900 0.186 0.000 1.329 305 G CA 0.040 45.265 45.100 0.209 0.000 1.100 305 G HN 1.024 nan 8.290 nan 0.000 0.470 306 S N -1.427 114.392 115.700 0.199 0.000 2.565 306 S HA 0.951 5.418 4.470 -0.005 0.000 0.269 306 S C -0.616 173.920 174.600 -0.107 0.000 1.153 306 S CA 0.634 58.875 58.200 0.068 0.000 0.835 306 S CB 1.500 64.783 63.200 0.138 0.000 1.122 306 S HN 2.579 nan 8.310 nan 0.000 0.462 307 S N 0.208 115.706 115.700 -0.337 0.000 2.567 307 S HA 0.785 5.252 4.470 -0.005 0.000 0.270 307 S C -1.904 172.312 174.600 -0.640 0.000 1.152 307 S CA -1.075 56.680 58.200 -0.742 0.000 0.835 307 S CB 1.547 63.934 63.200 -1.354 0.000 1.115 307 S HN 0.902 nan 8.310 nan 0.000 0.459 308 K N 0.633 120.575 120.400 -0.764 0.000 2.501 308 K HA 0.707 5.024 4.320 -0.005 0.000 0.252 308 K C -1.558 174.906 176.600 -0.228 0.000 0.934 308 K CA -0.640 55.365 56.287 -0.470 0.000 0.797 308 K CB 2.515 34.800 32.500 -0.358 0.000 1.270 308 K HN 0.734 nan 8.250 nan 0.000 0.431 309 T N 1.004 115.487 114.554 -0.118 0.000 2.886 309 T HA 0.695 5.042 4.350 -0.005 0.000 0.292 309 T C -1.413 173.323 174.700 0.061 0.000 1.012 309 T CA -0.745 61.378 62.100 0.040 0.000 0.982 309 T CB 1.718 70.630 68.868 0.073 0.000 1.018 309 T HN 0.650 nan 8.240 nan 0.000 0.451 310 A N 2.602 125.502 122.820 0.134 0.000 2.455 310 A HA 0.810 5.127 4.320 -0.005 0.000 0.300 310 A C -1.641 176.024 177.584 0.134 0.000 1.040 310 A CA -0.669 51.458 52.037 0.150 0.000 0.697 310 A CB 1.364 20.500 19.000 0.227 0.000 1.265 310 A HN 0.691 nan 8.150 nan 0.000 0.407 311 L N 2.827 124.129 121.223 0.131 0.000 2.298 311 L HA 0.746 5.083 4.340 -0.005 0.000 0.284 311 L C -1.487 175.453 176.870 0.118 0.000 1.013 311 L CA -0.307 54.630 54.840 0.162 0.000 0.824 311 L CB 0.832 43.008 42.059 0.194 0.000 1.221 311 L HN 0.580 nan 8.230 nan 0.000 0.418 312 L N 5.959 127.230 121.223 0.079 0.000 2.334 312 L HA 0.567 4.904 4.340 -0.005 0.000 0.276 312 L C -1.137 175.597 176.870 -0.227 0.000 1.014 312 L CA -0.454 54.335 54.840 -0.085 0.000 0.815 312 L CB 1.652 43.662 42.059 -0.081 0.000 1.268 312 L HN 0.553 nan 8.230 nan 0.000 0.428 313 Y N 1.089 121.016 120.300 -0.621 0.000 2.457 313 Y HA 0.813 5.360 4.550 -0.005 0.000 0.343 313 Y C -0.359 175.123 175.900 -0.697 0.000 0.994 313 Y CA -0.866 56.703 58.100 -0.884 0.000 1.031 313 Y CB 2.313 40.036 38.460 -1.227 0.000 1.246 313 Y HN 0.576 nan 8.280 nan 0.000 0.449 314 G N 4.386 112.222 108.800 -1.606 0.000 2.706 314 G HA2 0.421 4.379 3.960 -0.005 0.000 0.297 314 G HA3 0.421 4.379 3.960 -0.005 0.000 0.297 314 G C -2.543 171.770 174.900 -0.977 0.000 1.403 314 G CA -0.640 43.819 45.100 -1.067 0.000 0.954 314 G HN 0.786 nan 8.290 nan 0.000 0.500 315 H N 0.295 118.992 119.070 -0.623 0.000 2.806 315 H HA 0.580 5.133 4.556 -0.005 0.000 0.367 315 H C 0.793 176.021 175.328 -0.167 0.000 1.136 315 H CA 0.794 56.643 56.048 -0.332 0.000 1.178 315 H CB 1.917 31.585 29.762 -0.156 0.000 1.718 315 H HN 1.519 nan 8.280 nan 0.000 0.540 316 G N 3.177 111.666 108.800 -0.518 0.000 2.556 316 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.283 316 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.283 316 G C 1.099 175.896 174.900 -0.173 0.000 1.177 316 G CA 0.358 45.305 45.100 -0.255 0.000 0.978 316 G HN 0.585 nan 8.290 nan 0.000 0.554 317 L N 2.009 123.193 121.223 -0.065 0.000 2.353 317 L HA 0.095 4.432 4.340 -0.005 0.000 0.220 317 L C 2.968 179.827 176.870 -0.019 0.000 1.133 317 L CA 1.429 56.259 54.840 -0.017 0.000 0.798 317 L CB -0.605 41.505 42.059 0.085 0.000 0.922 317 L HN 0.712 nan 8.230 nan 0.000 0.445 318 G N -1.084 107.691 108.800 -0.042 0.000 2.813 318 G HA2 0.016 3.973 3.960 -0.005 0.000 0.209 318 G HA3 0.016 3.973 3.960 -0.005 0.000 0.209 318 G C 1.651 176.484 174.900 -0.111 0.000 1.150 318 G CA 0.515 45.602 45.100 -0.022 0.000 0.785 318 G HN 0.406 nan 8.290 nan 0.000 0.535 319 A N 0.413 123.112 122.820 -0.201 0.000 2.125 319 A HA 0.051 4.368 4.320 -0.005 0.000 0.219 319 A C 1.401 178.870 177.584 -0.191 0.000 1.156 319 A CA 1.134 53.008 52.037 -0.270 0.000 0.671 319 A CB -0.063 18.745 19.000 -0.320 0.000 0.794 319 A HN 0.303 nan 8.150 nan 0.000 0.459 320 E N 0.529 120.663 120.200 -0.109 0.000 1.963 320 E HA 0.300 4.647 4.350 -0.005 0.000 0.274 320 E C 0.806 177.409 176.600 0.004 0.000 1.061 320 E CA 0.082 56.448 56.400 -0.058 0.000 0.847 320 E CB 0.515 30.195 29.700 -0.033 0.000 1.083 320 E HN 0.291 nan 8.360 nan 0.000 0.402 321 V N 2.415 122.337 119.914 0.013 0.000 3.141 321 V HA 0.014 4.131 4.120 -0.005 0.000 0.265 321 V C 1.732 177.926 176.094 0.165 0.000 1.126 321 V CA 1.590 63.968 62.300 0.130 0.000 1.141 321 V CB -0.362 31.438 31.823 -0.039 0.000 0.743 321 V HN 0.487 nan 8.190 nan 0.000 0.492 322 K N 1.457 121.889 120.400 0.053 0.000 2.159 322 K HA 0.287 4.604 4.320 -0.005 0.000 0.210 322 K C 1.485 178.085 176.600 -0.001 0.000 1.026 322 K CA 0.758 57.054 56.287 0.016 0.000 0.959 322 K CB -0.279 32.222 32.500 0.002 0.000 0.890 322 K HN 0.507 nan 8.250 nan 0.000 0.459 323 G N 2.651 111.455 108.800 0.007 0.000 2.741 323 G HA2 0.245 4.202 3.960 -0.005 0.000 0.301 323 G HA3 0.245 4.202 3.960 -0.005 0.000 0.301 323 G C -0.182 174.688 174.900 -0.049 0.000 0.834 323 G CA -0.426 44.701 45.100 0.045 0.000 1.683 323 G HN 0.270 nan 8.290 nan 0.000 0.506 324 I N 1.476 121.948 120.570 -0.163 0.000 2.828 324 I HA 0.033 4.200 4.170 -0.005 0.000 0.292 324 I C 1.568 177.601 176.117 -0.140 0.000 1.206 324 I CA 1.371 62.533 61.300 -0.229 0.000 1.420 324 I CB 0.520 38.280 38.000 -0.401 0.000 1.368 324 I HN 0.668 nan 8.210 nan 0.000 0.556 325 G N 4.356 113.129 108.800 -0.045 0.000 2.153 325 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.252 325 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.252 325 G C 0.779 175.755 174.900 0.125 0.000 0.994 325 G CA 0.615 45.736 45.100 0.035 0.000 0.698 325 G HN 0.809 nan 8.290 nan 0.000 0.521 326 S N -1.533 114.244 115.700 0.129 0.000 2.556 326 S HA 0.337 4.804 4.470 -0.005 0.000 0.216 326 S C 0.276 175.004 174.600 0.214 0.000 0.970 326 S CA 0.591 58.892 58.200 0.168 0.000 0.912 326 S CB 0.723 63.959 63.200 0.061 0.000 0.790 326 S HN 0.319 nan 8.310 nan 0.000 0.504 327 D N 0.933 121.435 120.400 0.171 0.000 2.462 327 D HA 0.481 5.118 4.640 -0.005 0.000 0.245 327 D C 0.765 176.854 176.300 -0.352 0.000 1.122 327 D CA -0.345 53.644 54.000 -0.018 0.000 0.864 327 D CB 1.395 42.199 40.800 0.006 0.000 1.098 327 D HN 0.228 nan 8.370 nan 0.000 0.541 328 G N 2.021 110.392 108.800 -0.715 0.000 2.880 328 G HA2 0.091 4.048 3.960 -0.005 0.000 0.209 328 G HA3 0.091 4.048 3.960 -0.005 0.000 0.209 328 G C 1.048 175.630 174.900 -0.528 0.000 1.157 328 G CA 0.493 44.816 45.100 -1.295 0.000 0.779 328 G HN 0.510 nan 8.290 nan 0.000 0.539 329 A N 0.068 122.753 122.820 -0.225 0.000 2.275 329 A HA 0.514 4.831 4.320 -0.005 0.000 0.212 329 A C 0.907 178.531 177.584 0.066 0.000 1.201 329 A CA -0.349 51.672 52.037 -0.027 0.000 0.843 329 A CB -0.095 18.930 19.000 0.043 0.000 0.873 329 A HN 0.281 nan 8.150 nan 0.000 0.492 330 L N 1.253 122.445 121.223 -0.053 0.000 2.453 330 L HA 0.169 4.506 4.340 -0.005 0.000 0.272 330 L C 0.707 177.486 176.870 -0.153 0.000 1.182 330 L CA -0.256 54.486 54.840 -0.164 0.000 0.858 330 L CB 0.415 42.345 42.059 -0.215 0.000 1.120 330 L HN 0.339 nan 8.230 nan 0.000 0.474 331 R N 3.495 123.887 120.500 -0.180 0.000 2.637 331 R HA 0.136 4.473 4.340 -0.005 0.000 0.269 331 R C -1.547 174.663 176.300 -0.150 0.000 1.089 331 R CA -1.418 54.603 56.100 -0.132 0.000 1.177 331 R CB 0.058 30.286 30.300 -0.120 0.000 1.091 331 R HN 0.352 nan 8.270 nan 0.000 0.540 332 P HA -0.094 nan 4.420 nan 0.000 0.218 332 P C 0.773 177.989 177.300 -0.140 0.000 1.149 332 P CA 1.191 64.247 63.100 -0.073 0.000 0.817 332 P CB 0.203 31.901 31.700 -0.004 0.000 0.785 333 G N -1.040 107.675 108.800 -0.142 0.000 3.141 333 G HA2 0.263 4.220 3.960 -0.005 0.000 0.218 333 G HA3 0.263 4.220 3.960 -0.005 0.000 0.218 333 G C 0.400 175.096 174.900 -0.340 0.000 1.170 333 G CA 0.066 45.073 45.100 -0.155 0.000 0.769 333 G HN 0.347 nan 8.290 nan 0.000 0.546 334 A N 0.600 123.177 122.820 -0.405 0.000 2.548 334 A HA 0.401 4.718 4.320 -0.005 0.000 0.247 334 A C -0.481 176.823 177.584 -0.467 0.000 1.067 334 A CA 0.259 52.071 52.037 -0.375 0.000 0.757 334 A CB 0.142 18.916 19.000 -0.376 0.000 0.996 334 A HN 0.260 nan 8.150 nan 0.000 0.504 335 D N 1.013 121.272 120.400 -0.235 0.000 2.593 335 D HA 0.598 5.236 4.640 -0.005 0.000 0.251 335 D C -0.799 175.445 176.300 -0.092 0.000 1.140 335 D CA 0.059 54.003 54.000 -0.094 0.000 0.855 335 D CB 1.347 42.247 40.800 0.166 0.000 1.267 335 D HN 0.397 nan 8.370 nan 0.000 0.532 336 T N 3.036 117.441 114.554 -0.249 0.000 2.886 336 T HA 0.478 4.826 4.350 -0.005 0.000 0.292 336 T C -1.253 173.283 174.700 -0.272 0.000 1.012 336 T CA -0.519 61.462 62.100 -0.198 0.000 0.982 336 T CB 0.778 69.506 68.868 -0.234 0.000 1.018 336 T HN 0.269 nan 8.240 nan 0.000 0.451 337 W N 1.976 123.261 121.300 -0.025 0.000 2.785 337 W HA 0.727 5.384 4.660 -0.004 0.000 0.333 337 W C 0.121 176.594 176.519 -0.076 0.000 1.062 337 W CA -0.832 56.523 57.345 0.017 0.000 1.233 337 W CB 1.615 31.097 29.460 0.036 0.000 1.413 337 W HN 0.405 nan 8.180 nan 0.000 0.489 338 R N 3.789 124.400 120.500 0.185 0.000 2.668 338 R HA 0.680 5.017 4.340 -0.005 0.000 0.272 338 R C -1.999 174.369 176.300 0.114 0.000 1.019 338 R CA -0.821 55.317 56.100 0.064 0.000 0.894 338 R CB 2.150 32.450 30.300 0.001 0.000 1.228 338 R HN 0.737 nan 8.270 nan 0.000 0.460 339 I N 2.756 123.375 120.570 0.082 0.000 2.466 339 I HA 0.623 4.790 4.170 -0.005 0.000 0.289 339 I C -1.416 174.776 176.117 0.125 0.000 1.026 339 I CA -0.523 60.842 61.300 0.109 0.000 1.078 339 I CB 1.812 39.871 38.000 0.098 0.000 1.249 339 I HN 0.812 nan 8.210 nan 0.000 0.429 340 A N 5.209 128.116 122.820 0.145 0.000 2.343 340 A HA 0.824 5.141 4.320 -0.005 0.000 0.316 340 A C -0.898 176.820 177.584 0.223 0.000 1.104 340 A CA -0.437 51.708 52.037 0.181 0.000 0.768 340 A CB 1.718 20.809 19.000 0.151 0.000 1.213 340 A HN 0.620 nan 8.150 nan 0.000 0.456 341 S N 0.762 116.629 115.700 0.278 0.000 2.535 341 S HA 0.773 5.240 4.470 -0.005 0.000 0.272 341 S C -1.482 173.374 174.600 0.426 0.000 1.149 341 S CA -0.409 57.973 58.200 0.303 0.000 0.888 341 S CB 1.083 64.442 63.200 0.264 0.000 1.110 341 S HN 1.717 nan 8.310 nan 0.000 0.463 342 Y N 0.223 120.678 120.300 0.258 0.000 2.677 342 Y HA 0.824 5.371 4.550 -0.005 0.000 0.334 342 Y C -0.541 175.425 175.900 0.109 0.000 1.196 342 Y CA -0.526 57.729 58.100 0.259 0.000 1.059 342 Y CB 0.632 39.295 38.460 0.338 0.000 1.315 342 Y HN 0.893 nan 8.280 nan 0.000 0.455 343 G N 0.174 109.115 108.800 0.236 0.000 2.704 343 G HA2 0.547 4.504 3.960 -0.005 0.000 0.293 343 G HA3 0.547 4.504 3.960 -0.005 0.000 0.293 343 G C -1.927 173.248 174.900 0.458 0.000 1.421 343 G CA -1.045 44.096 45.100 0.068 0.000 0.870 343 G HN 0.682 nan 8.290 nan 0.000 0.492 344 T N 0.170 115.023 114.554 0.498 0.000 2.848 344 T HA 0.745 5.093 4.350 -0.005 0.000 0.285 344 T C -0.928 173.996 174.700 0.373 0.000 0.995 344 T CA -0.293 62.055 62.100 0.414 0.000 0.970 344 T CB 1.707 70.863 68.868 0.480 0.000 0.976 344 T HN 0.759 nan 8.240 nan 0.000 0.441 345 T N 5.174 119.824 114.554 0.160 0.000 3.193 345 T HA 0.532 4.879 4.350 -0.005 0.000 0.332 345 T C -3.093 171.599 174.700 -0.012 0.000 1.208 345 T CA -1.300 60.777 62.100 -0.038 0.000 1.080 345 T CB 1.786 70.321 68.868 -0.555 0.000 1.180 345 T HN 0.281 nan 8.240 nan 0.000 0.469 346 P HA 0.291 nan 4.420 nan 0.000 0.287 346 P C 0.434 177.739 177.300 0.009 0.000 1.294 346 P CA -0.523 62.594 63.100 0.027 0.000 0.776 346 P CB 1.228 32.947 31.700 0.032 0.000 0.889 347 L N 2.502 123.749 121.223 0.040 0.000 2.131 347 L HA 0.048 4.385 4.340 -0.005 0.000 0.206 347 L C 1.349 178.246 176.870 0.045 0.000 1.087 347 L CA 1.643 56.498 54.840 0.024 0.000 0.767 347 L CB -0.724 41.360 42.059 0.040 0.000 0.917 347 L HN 0.575 nan 8.230 nan 0.000 0.441 348 S N -2.728 113.029 115.700 0.095 0.000 2.643 348 S HA 0.188 4.655 4.470 -0.005 0.000 0.270 348 S C 0.443 175.091 174.600 0.080 0.000 1.166 348 S CA -0.321 57.932 58.200 0.089 0.000 0.815 348 S CB 0.814 64.085 63.200 0.118 0.000 1.139 348 S HN 0.162 nan 8.310 nan 0.000 0.472 349 E N 1.037 121.272 120.200 0.058 0.000 2.510 349 E HA -0.156 4.191 4.350 -0.005 0.000 0.202 349 E C 0.503 177.110 176.600 0.012 0.000 1.072 349 E CA 1.741 58.160 56.400 0.031 0.000 0.883 349 E CB -0.935 28.779 29.700 0.024 0.000 0.818 349 E HN 0.833 nan 8.360 nan 0.000 0.548 350 N N -1.964 116.760 118.700 0.040 0.000 2.266 350 N HA 0.071 4.808 4.740 -0.005 0.000 0.217 350 N C -0.280 175.153 175.510 -0.128 0.000 1.211 350 N CA -0.529 52.496 53.050 -0.041 0.000 0.881 350 N CB -0.039 38.438 38.487 -0.017 0.000 1.153 350 N HN -0.032 nan 8.380 nan 0.000 0.489 351 W N 1.321 122.595 121.300 -0.044 0.000 2.573 351 W HA 0.695 5.353 4.660 -0.005 0.000 0.326 351 W C -0.640 175.844 176.519 -0.058 0.000 1.049 351 W CA -0.378 56.941 57.345 -0.042 0.000 1.220 351 W CB 2.070 31.515 29.460 -0.026 0.000 1.373 351 W HN -0.204 nan 8.180 nan 0.000 0.507 352 S N 1.791 117.588 115.700 0.162 0.000 2.538 352 S HA 0.665 5.132 4.470 -0.005 0.000 0.288 352 S C -1.504 173.283 174.600 0.313 0.000 1.108 352 S CA -0.748 57.512 58.200 0.100 0.000 0.971 352 S CB 1.963 65.017 63.200 -0.245 0.000 1.041 352 S HN 0.283 nan 8.310 nan 0.000 0.483 353 V N 2.144 122.247 119.914 0.315 0.000 2.789 353 V HA 0.921 5.039 4.120 -0.005 0.000 0.311 353 V C -1.256 174.881 176.094 0.073 0.000 1.073 353 V CA -0.537 61.907 62.300 0.240 0.000 0.921 353 V CB 1.707 33.588 31.823 0.097 0.000 1.009 353 V HN 1.060 nan 8.190 nan 0.000 0.426 354 A N 8.441 131.109 122.820 -0.253 0.000 2.522 354 A HA 0.858 5.176 4.320 -0.005 0.000 0.285 354 A C -3.060 174.239 177.584 -0.477 0.000 1.198 354 A CA -1.362 50.303 52.037 -0.619 0.000 0.742 354 A CB 1.480 19.348 19.000 -1.888 0.000 1.176 354 A HN 0.632 nan 8.150 nan 0.000 0.444 355 P HA 0.692 nan 4.420 nan 0.000 0.287 355 P C -0.615 176.688 177.300 0.004 0.000 1.270 355 P CA -0.343 62.718 63.100 -0.066 0.000 0.844 355 P CB 2.132 33.970 31.700 0.231 0.000 1.068 356 A N 2.989 125.742 122.820 -0.112 0.000 2.547 356 A HA 0.728 5.045 4.320 -0.005 0.000 0.297 356 A C -0.750 176.871 177.584 0.061 0.000 1.056 356 A CA -0.727 51.371 52.037 0.101 0.000 0.688 356 A CB 1.316 20.414 19.000 0.163 0.000 1.282 356 A HN 0.683 nan 8.150 nan 0.000 0.400 357 M N 2.205 121.929 119.600 0.206 0.000 2.457 357 M HA 0.845 5.322 4.480 -0.005 0.000 0.300 357 M C -2.156 174.279 176.300 0.225 0.000 1.141 357 M CA -0.568 54.875 55.300 0.238 0.000 0.901 357 M CB 2.075 34.856 32.600 0.302 0.000 1.687 357 M HN 0.546 nan 8.290 nan 0.000 0.449 358 L N 3.451 124.819 121.223 0.242 0.000 2.441 358 L HA 0.944 5.281 4.340 -0.005 0.000 0.270 358 L C -1.577 175.492 176.870 0.331 0.000 0.973 358 L CA -0.332 54.673 54.840 0.276 0.000 0.842 358 L CB 1.933 44.173 42.059 0.303 0.000 1.239 358 L HN 1.110 nan 8.230 nan 0.000 0.406 359 A N 4.641 127.531 122.820 0.117 0.000 2.449 359 A HA 0.768 5.085 4.320 -0.005 0.000 0.302 359 A C -1.364 175.961 177.584 -0.431 0.000 1.048 359 A CA -0.461 51.508 52.037 -0.113 0.000 0.708 359 A CB 2.426 21.424 19.000 -0.003 0.000 1.274 359 A HN 0.682 nan 8.150 nan 0.000 0.410 360 Q N 0.685 119.932 119.800 -0.923 0.000 2.379 360 Q HA 0.622 4.959 4.340 -0.005 0.000 0.278 360 Q C -1.405 174.253 176.000 -0.571 0.000 1.068 360 Q CA -0.705 54.625 55.803 -0.788 0.000 0.816 360 Q CB 2.145 30.250 28.738 -1.056 0.000 1.387 360 Q HN 0.799 nan 8.270 nan 0.000 0.413 361 R N 1.803 122.161 120.500 -0.236 0.000 2.473 361 R HA 0.469 4.806 4.340 -0.005 0.000 0.303 361 R C -1.887 174.409 176.300 -0.006 0.000 1.002 361 R CA -0.119 55.928 56.100 -0.088 0.000 0.884 361 R CB 1.820 32.124 30.300 0.007 0.000 1.173 361 R HN 0.492 nan 8.270 nan 0.000 0.464 362 S N 3.858 119.563 115.700 0.007 0.000 2.659 362 S HA 0.462 4.929 4.470 -0.005 0.000 0.312 362 S C -1.120 173.526 174.600 0.077 0.000 1.114 362 S CA -0.740 57.475 58.200 0.025 0.000 1.063 362 S CB 0.710 63.902 63.200 -0.013 0.000 0.996 362 S HN 0.444 nan 8.310 nan 0.000 0.478 363 K N 2.316 122.738 120.400 0.037 0.000 2.203 363 K HA 0.312 4.629 4.320 -0.005 0.000 0.251 363 K C -0.462 176.123 176.600 -0.024 0.000 0.944 363 K CA -0.560 55.745 56.287 0.030 0.000 0.829 363 K CB 1.097 33.626 32.500 0.047 0.000 1.125 363 K HN 0.704 nan 8.250 nan 0.000 0.430 364 D N 1.217 121.602 120.400 -0.024 0.000 2.701 364 D HA -0.233 4.404 4.640 -0.005 0.000 0.235 364 D C 1.025 177.231 176.300 -0.158 0.000 1.155 364 D CA 0.794 54.755 54.000 -0.065 0.000 0.649 364 D CB -0.422 40.348 40.800 -0.050 0.000 1.050 364 D HN 0.561 nan 8.370 nan 0.000 0.425 365 R N -0.821 119.557 120.500 -0.203 0.000 2.064 365 R HA -0.137 4.200 4.340 -0.005 0.000 0.228 365 R C 1.482 177.377 176.300 -0.674 0.000 1.144 365 R CA 1.589 57.391 56.100 -0.497 0.000 0.932 365 R CB 0.044 29.979 30.300 -0.607 0.000 0.833 365 R HN 0.297 nan 8.270 nan 0.000 0.429 366 Y N -2.070 118.069 120.300 -0.269 0.000 2.526 366 Y HA 0.475 5.023 4.550 -0.005 0.000 0.265 366 Y C 0.205 175.874 175.900 -0.385 0.000 1.092 366 Y CA -0.058 57.721 58.100 -0.535 0.000 1.277 366 Y CB 0.719 38.359 38.460 -1.367 0.000 1.228 366 Y HN 0.089 nan 8.280 nan 0.000 0.507 367 A N -0.138 122.631 122.820 -0.086 0.000 2.401 367 A HA 0.482 4.799 4.320 -0.005 0.000 0.310 367 A C -1.373 176.207 177.584 -0.006 0.000 1.075 367 A CA -0.655 51.380 52.037 -0.002 0.000 0.746 367 A CB 0.727 19.770 19.000 0.072 0.000 1.277 367 A HN 0.017 nan 8.150 nan 0.000 0.425 368 D N 0.965 121.367 120.400 0.004 0.000 2.458 368 D HA 0.379 5.016 4.640 -0.005 0.000 0.243 368 D C 1.442 177.745 176.300 0.006 0.000 1.146 368 D CA 2.118 56.118 54.000 0.001 0.000 0.877 368 D CB 0.487 41.292 40.800 0.008 0.000 1.176 368 D HN 1.456 nan 8.370 nan 0.000 0.461 369 G N 3.304 112.104 108.800 0.001 0.000 2.162 369 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.260 369 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.260 369 G C 0.194 175.090 174.900 -0.006 0.000 0.976 369 G CA 0.520 45.621 45.100 0.002 0.000 0.655 369 G HN 0.810 nan 8.290 nan 0.000 0.533 370 D N -0.090 120.305 120.400 -0.007 0.000 2.377 370 D HA 0.657 5.294 4.640 -0.005 0.000 0.245 370 D C 0.217 176.492 176.300 -0.041 0.000 1.196 370 D CA 0.092 54.073 54.000 -0.033 0.000 0.962 370 D CB 1.383 42.189 40.800 0.011 0.000 1.127 370 D HN 0.769 nan 8.370 nan 0.000 0.471 371 S N -0.266 115.346 115.700 -0.146 0.000 2.562 371 S HA 0.474 4.941 4.470 -0.005 0.000 0.274 371 S C -2.185 172.284 174.600 -0.219 0.000 1.160 371 S CA -0.867 57.285 58.200 -0.079 0.000 0.933 371 S CB 0.175 63.349 63.200 -0.044 0.000 1.100 371 S HN 0.405 nan 8.310 nan 0.000 0.468 372 Y N 2.442 122.761 120.300 0.032 0.000 2.327 372 Y HA 0.538 5.086 4.550 -0.005 0.000 0.325 372 Y C 0.085 175.972 175.900 -0.021 0.000 0.999 372 Y CA -0.491 57.652 58.100 0.072 0.000 1.195 372 Y CB 2.017 40.559 38.460 0.136 0.000 1.132 372 Y HN 0.628 nan 8.280 nan 0.000 0.455 373 Q N 4.811 124.674 119.800 0.105 0.000 2.323 373 Q HA 0.548 4.885 4.340 -0.005 0.000 0.271 373 Q C -1.362 174.672 176.000 0.056 0.000 1.048 373 Q CA -0.827 54.949 55.803 -0.046 0.000 0.792 373 Q CB 2.702 31.449 28.738 0.016 0.000 1.280 373 Q HN 0.782 nan 8.270 nan 0.000 0.441 374 W N 0.312 121.644 121.300 0.053 0.000 3.153 374 W HA 0.834 5.491 4.660 -0.005 0.000 0.316 374 W C -2.077 174.476 176.519 0.055 0.000 1.255 374 W CA -1.142 56.211 57.345 0.013 0.000 1.192 374 W CB 0.799 30.219 29.460 -0.067 0.000 1.400 374 W HN 0.711 nan 8.180 nan 0.000 0.568 375 A N 1.496 124.604 122.820 0.479 0.000 2.437 375 A HA 0.679 4.996 4.320 -0.005 0.000 0.293 375 A C -1.234 176.558 177.584 0.347 0.000 1.038 375 A CA -0.396 51.877 52.037 0.394 0.000 0.708 375 A CB 1.820 20.981 19.000 0.268 0.000 1.251 375 A HN 0.428 nan 8.150 nan 0.000 0.409 376 T N 1.956 116.720 114.554 0.349 0.000 2.823 376 T HA 0.613 4.960 4.350 -0.005 0.000 0.279 376 T C -1.249 173.625 174.700 0.290 0.000 0.998 376 T CA -0.004 62.222 62.100 0.210 0.000 0.994 376 T CB 0.604 69.509 68.868 0.062 0.000 0.960 376 T HN 0.574 nan 8.240 nan 0.000 0.448 377 F N 4.155 124.210 119.950 0.175 0.000 2.460 377 F HA 0.514 5.038 4.527 -0.005 0.000 0.341 377 F C -0.363 175.536 175.800 0.164 0.000 1.130 377 F CA -0.871 57.245 58.000 0.192 0.000 0.962 377 F CB 0.940 40.089 39.000 0.248 0.000 1.171 377 F HN 0.434 nan 8.300 nan 0.000 0.436 378 N N 6.683 125.024 118.700 -0.598 0.000 2.314 378 N HA 0.485 5.222 4.740 -0.005 0.000 0.304 378 N C -2.221 172.882 175.510 -0.678 0.000 1.073 378 N CA -0.537 52.254 53.050 -0.431 0.000 0.822 378 N CB 1.907 40.290 38.487 -0.173 0.000 1.280 378 N HN 0.694 nan 8.380 nan 0.000 0.489 379 L N 3.425 124.427 121.223 -0.370 0.000 2.504 379 L HA 0.421 4.758 4.340 -0.005 0.000 0.265 379 L C -1.067 175.735 176.870 -0.113 0.000 0.975 379 L CA -0.438 54.246 54.840 -0.259 0.000 0.864 379 L CB 1.310 43.334 42.059 -0.059 0.000 1.212 379 L HN 0.669 nan 8.230 nan 0.000 0.416 380 R N 4.075 124.431 120.500 -0.240 0.000 2.407 380 R HA 0.792 5.130 4.340 -0.005 0.000 0.303 380 R C -1.504 174.835 176.300 0.064 0.000 0.981 380 R CA -0.176 55.846 56.100 -0.131 0.000 0.905 380 R CB 1.354 31.405 30.300 -0.415 0.000 1.099 380 R HN 0.661 nan 8.270 nan 0.000 0.459 381 L N 6.066 127.454 121.223 0.276 0.000 2.438 381 L HA 0.560 4.897 4.340 -0.005 0.000 0.270 381 L C -0.857 176.230 176.870 0.360 0.000 0.972 381 L CA -0.732 54.356 54.840 0.413 0.000 0.831 381 L CB 1.898 44.271 42.059 0.522 0.000 1.273 381 L HN 0.573 nan 8.230 nan 0.000 0.405 382 I N 1.587 122.245 120.570 0.147 0.000 2.603 382 I HA 0.543 4.710 4.170 -0.005 0.000 0.300 382 I C -0.627 175.179 176.117 -0.518 0.000 1.017 382 I CA -0.638 60.560 61.300 -0.171 0.000 1.098 382 I CB 1.938 39.754 38.000 -0.307 0.000 1.279 382 I HN 0.596 nan 8.210 nan 0.000 0.437 383 Q N 4.124 123.490 119.800 -0.723 0.000 2.337 383 Q HA 0.637 4.975 4.340 -0.005 0.000 0.264 383 Q C -1.283 174.329 176.000 -0.647 0.000 1.007 383 Q CA -0.720 54.424 55.803 -1.097 0.000 0.727 383 Q CB 1.985 29.786 28.738 -1.561 0.000 1.256 383 Q HN 0.910 nan 8.270 nan 0.000 0.467 384 A N 4.913 127.440 122.820 -0.488 0.000 2.450 384 A HA 0.279 4.596 4.320 -0.005 0.000 0.255 384 A C 0.307 177.740 177.584 -0.253 0.000 1.096 384 A CA -0.034 51.810 52.037 -0.322 0.000 0.778 384 A CB 0.139 19.010 19.000 -0.216 0.000 1.031 384 A HN 0.992 nan 8.150 nan 0.000 0.494 385 I N 1.047 121.494 120.570 -0.205 0.000 3.718 385 I HA 0.078 4.245 4.170 -0.005 0.000 0.297 385 I C 0.605 176.730 176.117 0.013 0.000 1.220 385 I CA 0.227 61.484 61.300 -0.072 0.000 1.381 385 I CB 0.165 38.151 38.000 -0.022 0.000 1.238 385 I HN 0.639 nan 8.210 nan 0.000 0.448 386 N N -0.465 118.248 118.700 0.022 0.000 3.369 386 N HA 0.170 4.907 4.740 -0.005 0.000 0.362 386 N C 0.274 175.791 175.510 0.012 0.000 1.523 386 N CA -0.425 52.655 53.050 0.050 0.000 0.684 386 N CB 0.338 38.893 38.487 0.113 0.000 1.796 386 N HN -0.082 nan 8.380 nan 0.000 0.641 387 Q N -0.146 119.672 119.800 0.030 0.000 2.402 387 Q HA 0.211 4.548 4.340 -0.005 0.000 0.206 387 Q C -0.125 175.893 176.000 0.030 0.000 0.919 387 Q CA 0.987 56.800 55.803 0.016 0.000 0.923 387 Q CB 0.126 28.878 28.738 0.023 0.000 1.048 387 Q HN 0.512 nan 8.270 nan 0.000 0.515 388 N N -1.355 117.389 118.700 0.073 0.000 2.239 388 N HA 0.114 4.852 4.740 -0.005 0.000 0.208 388 N C -0.828 174.771 175.510 0.147 0.000 1.200 388 N CA -0.299 52.826 53.050 0.124 0.000 0.895 388 N CB 0.860 39.460 38.487 0.187 0.000 1.085 388 N HN -0.016 nan 8.380 nan 0.000 0.500 389 F N 2.027 121.902 119.950 -0.125 0.000 2.482 389 F HA 0.757 5.281 4.527 -0.005 0.000 0.331 389 F C -0.976 174.658 175.800 -0.276 0.000 1.115 389 F CA -1.252 56.557 58.000 -0.320 0.000 0.955 389 F CB 1.095 39.900 39.000 -0.327 0.000 1.136 389 F HN -0.149 nan 8.300 nan 0.000 0.452 390 A N 6.062 128.330 122.820 -0.920 0.000 2.515 390 A HA 0.796 5.113 4.320 -0.005 0.000 0.296 390 A C -2.023 174.961 177.584 -0.999 0.000 1.094 390 A CA -0.782 50.766 52.037 -0.815 0.000 0.718 390 A CB 1.549 20.260 19.000 -0.481 0.000 1.307 390 A HN 0.746 nan 8.150 nan 0.000 0.408 391 L N 1.501 122.270 121.223 -0.757 0.000 2.298 391 L HA 0.644 4.981 4.340 -0.005 0.000 0.284 391 L C 0.329 176.835 176.870 -0.606 0.000 1.013 391 L CA -0.461 53.966 54.840 -0.688 0.000 0.824 391 L CB 1.528 43.345 42.059 -0.403 0.000 1.221 391 L HN 0.851 nan 8.230 nan 0.000 0.418 392 A N 3.784 126.236 122.820 -0.614 0.000 2.324 392 A HA 0.831 5.148 4.320 -0.005 0.000 0.330 392 A C -1.488 175.842 177.584 -0.423 0.000 1.165 392 A CA -0.283 51.555 52.037 -0.331 0.000 0.813 392 A CB 0.777 19.683 19.000 -0.156 0.000 1.197 392 A HN 0.567 nan 8.150 nan 0.000 0.484 393 Y N -0.302 120.071 120.300 0.121 0.000 2.512 393 Y HA 0.681 5.228 4.550 -0.005 0.000 0.348 393 Y C -0.003 175.991 175.900 0.157 0.000 0.990 393 Y CA -0.730 57.492 58.100 0.203 0.000 1.033 393 Y CB 2.203 40.833 38.460 0.284 0.000 1.259 393 Y HN 0.793 nan 8.280 nan 0.000 0.461 394 E N 0.636 121.016 120.200 0.300 0.000 2.321 394 E HA 0.704 5.051 4.350 -0.005 0.000 0.278 394 E C -1.349 175.369 176.600 0.197 0.000 0.902 394 E CA -0.796 55.720 56.400 0.193 0.000 0.758 394 E CB 1.968 31.744 29.700 0.127 0.000 1.213 394 E HN 0.912 nan 8.360 nan 0.000 0.426 395 G N 1.710 110.611 108.800 0.168 0.000 2.666 395 G HA2 0.530 4.487 3.960 -0.005 0.000 0.303 395 G HA3 0.530 4.487 3.960 -0.005 0.000 0.303 395 G C -1.143 173.875 174.900 0.196 0.000 1.412 395 G CA -0.435 44.793 45.100 0.213 0.000 0.979 395 G HN 0.329 nan 8.290 nan 0.000 0.507 396 S N 0.403 116.247 115.700 0.239 0.000 2.500 396 S HA 0.655 5.122 4.470 -0.005 0.000 0.301 396 S C -1.574 173.235 174.600 0.349 0.000 1.092 396 S CA -0.526 57.811 58.200 0.229 0.000 1.030 396 S CB 1.650 64.942 63.200 0.154 0.000 1.031 396 S HN 0.635 nan 8.310 nan 0.000 0.483 397 Y N 2.255 122.705 120.300 0.250 0.000 2.421 397 Y HA 0.590 5.137 4.550 -0.005 0.000 0.339 397 Y C -0.825 175.171 175.900 0.160 0.000 0.996 397 Y CA -0.454 57.764 58.100 0.197 0.000 1.046 397 Y CB 1.401 40.026 38.460 0.275 0.000 1.226 397 Y HN 0.665 nan 8.280 nan 0.000 0.445 398 Q N 5.557 124.799 119.800 -0.929 0.000 2.271 398 Q HA 0.315 4.652 4.340 -0.005 0.000 0.268 398 Q C -2.347 173.274 176.000 -0.631 0.000 1.021 398 Q CA -0.846 54.618 55.803 -0.565 0.000 0.802 398 Q CB 2.110 30.680 28.738 -0.280 0.000 1.282 398 Q HN 0.798 nan 8.270 nan 0.000 0.431 399 Y N 4.952 125.038 120.300 -0.357 0.000 2.446 399 Y HA 0.695 5.242 4.550 -0.005 0.000 0.338 399 Y C -0.955 174.961 175.900 0.026 0.000 1.055 399 Y CA -0.622 57.402 58.100 -0.127 0.000 1.101 399 Y CB 1.488 39.990 38.460 0.070 0.000 1.221 399 Y HN 0.708 nan 8.280 nan 0.000 0.460 400 M N 4.080 123.129 119.600 -0.918 0.000 2.465 400 M HA 0.455 4.932 4.480 -0.005 0.000 0.284 400 M C -2.463 173.509 176.300 -0.547 0.000 1.212 400 M CA -0.789 54.253 55.300 -0.431 0.000 0.910 400 M CB 2.595 35.071 32.600 -0.205 0.000 1.725 400 M HN 0.575 nan 8.290 nan 0.000 0.477 401 D N 3.877 124.170 120.400 -0.178 0.000 2.402 401 D HA 0.571 5.208 4.640 -0.005 0.000 0.252 401 D C -1.939 174.347 176.300 -0.024 0.000 1.294 401 D CA -0.127 53.832 54.000 -0.067 0.000 0.948 401 D CB 1.278 42.123 40.800 0.075 0.000 1.202 401 D HN 0.781 nan 8.370 nan 0.000 0.561 402 L N 2.891 124.084 121.223 -0.050 0.000 2.305 402 L HA 0.536 4.873 4.340 -0.005 0.000 0.284 402 L C 0.350 177.152 176.870 -0.114 0.000 1.013 402 L CA -0.728 54.056 54.840 -0.094 0.000 0.819 402 L CB 1.809 43.853 42.059 -0.026 0.000 1.227 402 L HN 0.003 nan 8.230 nan 0.000 0.417 403 K N 4.403 124.650 120.400 -0.255 0.000 2.540 403 K HA 0.261 4.579 4.320 -0.005 0.000 0.218 403 K C -1.894 174.545 176.600 -0.269 0.000 1.017 403 K CA -1.383 54.801 56.287 -0.171 0.000 1.029 403 K CB 1.599 34.039 32.500 -0.100 0.000 1.348 403 K HN 0.311 nan 8.250 nan 0.000 0.508 404 P HA -0.132 nan 4.420 nan 0.000 0.233 404 P C -0.574 176.771 177.300 0.075 0.000 1.167 404 P CA 0.644 63.729 63.100 -0.024 0.000 0.770 404 P CB 0.319 32.091 31.700 0.121 0.000 0.837 405 E N -0.572 119.645 120.200 0.028 0.000 2.297 405 E HA -0.214 4.133 4.350 -0.005 0.000 0.228 405 E C 1.199 177.845 176.600 0.077 0.000 1.213 405 E CA 1.221 57.648 56.400 0.045 0.000 0.712 405 E CB -2.356 27.368 29.700 0.040 0.000 1.202 405 E HN 0.518 nan 8.360 nan 0.000 0.376 406 G N -0.481 108.356 108.800 0.061 0.000 2.267 406 G HA2 -0.439 3.519 3.960 -0.005 0.000 0.257 406 G HA3 -0.439 3.519 3.960 -0.005 0.000 0.257 406 G C 0.134 175.078 174.900 0.073 0.000 0.998 406 G CA 0.397 45.526 45.100 0.048 0.000 0.620 406 G HN 0.440 nan 8.290 nan 0.000 0.529 407 Y N 1.877 122.180 120.300 0.005 0.000 2.729 407 Y HA 0.302 4.849 4.550 -0.005 0.000 0.331 407 Y C 1.272 177.139 175.900 -0.055 0.000 1.208 407 Y CA 0.807 58.910 58.100 0.006 0.000 1.521 407 Y CB 0.056 38.573 38.460 0.095 0.000 1.233 407 Y HN 0.370 nan 8.280 nan 0.000 0.539 408 N N 3.325 121.681 118.700 -0.573 0.000 2.753 408 N HA -0.263 4.474 4.740 -0.005 0.000 0.251 408 N C -0.466 174.871 175.510 -0.287 0.000 1.097 408 N CA 1.509 54.255 53.050 -0.506 0.000 0.786 408 N CB -1.056 37.083 38.487 -0.580 0.000 1.137 408 N HN 0.862 nan 8.380 nan 0.000 0.566 409 D N -2.481 117.799 120.400 -0.200 0.000 3.041 409 D HA -0.204 4.433 4.640 -0.005 0.000 0.220 409 D C -0.455 175.735 176.300 -0.183 0.000 1.157 409 D CA 0.805 54.714 54.000 -0.152 0.000 0.876 409 D CB -0.499 40.218 40.800 -0.138 0.000 1.107 409 D HN 0.383 nan 8.370 nan 0.000 0.422 410 R N 0.762 121.125 120.500 -0.227 0.000 2.441 410 R HA 0.359 4.696 4.340 -0.005 0.000 0.284 410 R C 0.866 177.062 176.300 -0.172 0.000 1.070 410 R CA -0.181 55.699 56.100 -0.366 0.000 1.047 410 R CB 0.715 30.686 30.300 -0.548 0.000 1.016 410 R HN 0.070 nan 8.270 nan 0.000 0.477 411 Q N 0.579 120.305 119.800 -0.123 0.000 2.274 411 Q HA 0.447 4.784 4.340 -0.005 0.000 0.260 411 Q C -0.477 175.573 176.000 0.083 0.000 0.974 411 Q CA -0.784 55.017 55.803 -0.004 0.000 0.876 411 Q CB 2.166 30.912 28.738 0.013 0.000 1.297 411 Q HN 0.688 nan 8.270 nan 0.000 0.446 412 A N 1.782 124.641 122.820 0.064 0.000 2.567 412 A HA 0.341 4.658 4.320 -0.005 0.000 0.240 412 A C -0.168 177.471 177.584 0.093 0.000 1.053 412 A CA 0.088 52.168 52.037 0.072 0.000 0.755 412 A CB 0.292 19.309 19.000 0.029 0.000 0.978 412 A HN 0.454 nan 8.150 nan 0.000 0.507 413 V N 2.691 122.661 119.914 0.093 0.000 3.147 413 V HA 0.730 4.847 4.120 -0.005 0.000 0.306 413 V C -0.931 175.160 176.094 -0.005 0.000 1.209 413 V CA -0.254 62.085 62.300 0.065 0.000 1.023 413 V CB 2.698 34.583 31.823 0.103 0.000 1.059 413 V HN 1.341 nan 8.190 nan 0.000 0.435 414 N N 2.447 121.140 118.700 -0.011 0.000 2.367 414 N HA 0.855 5.592 4.740 -0.005 0.000 0.278 414 N C -0.695 174.784 175.510 -0.051 0.000 1.117 414 N CA 0.022 53.025 53.050 -0.078 0.000 0.867 414 N CB 2.399 40.899 38.487 0.022 0.000 1.649 414 N HN 1.178 nan 8.380 nan 0.000 0.479 415 G N -0.026 108.647 108.800 -0.212 0.000 2.327 415 G HA2 0.431 4.389 3.960 -0.005 0.000 0.291 415 G HA3 0.431 4.389 3.960 -0.005 0.000 0.291 415 G C -1.763 173.055 174.900 -0.136 0.000 1.290 415 G CA -0.323 44.765 45.100 -0.019 0.000 0.857 415 G HN 1.244 nan 8.290 nan 0.000 0.520 416 S N -1.283 114.452 115.700 0.059 0.000 2.568 416 S HA 0.852 5.319 4.470 -0.005 0.000 0.293 416 S C -1.329 173.193 174.600 -0.130 0.000 1.089 416 S CA -0.744 57.401 58.200 -0.092 0.000 0.945 416 S CB 2.423 65.640 63.200 0.029 0.000 1.077 416 S HN 1.462 nan 8.310 nan 0.000 0.485 417 F N 1.539 121.179 119.950 -0.516 0.000 2.551 417 F HA 0.747 5.271 4.527 -0.005 0.000 0.316 417 F C -1.854 173.640 175.800 -0.510 0.000 1.089 417 F CA -0.864 56.945 58.000 -0.317 0.000 0.915 417 F CB 1.403 40.258 39.000 -0.241 0.000 1.186 417 F HN 0.708 nan 8.300 nan 0.000 0.456 418 Y N 3.417 123.495 120.300 -0.369 0.000 2.512 418 Y HA 0.577 5.124 4.550 -0.005 0.000 0.348 418 Y C -0.738 175.028 175.900 -0.224 0.000 0.990 418 Y CA -1.176 56.877 58.100 -0.078 0.000 1.033 418 Y CB 2.159 40.651 38.460 0.053 0.000 1.259 418 Y HN 0.489 nan 8.280 nan 0.000 0.461 419 K N 2.873 123.407 120.400 0.224 0.000 2.535 419 K HA 0.661 4.978 4.320 -0.005 0.000 0.251 419 K C -2.262 174.478 176.600 0.232 0.000 0.942 419 K CA -0.461 55.929 56.287 0.172 0.000 0.798 419 K CB 1.471 34.112 32.500 0.234 0.000 1.267 419 K HN 0.760 nan 8.250 nan 0.000 0.434 420 L N 3.117 124.480 121.223 0.234 0.000 2.381 420 L HA 0.527 4.864 4.340 -0.005 0.000 0.274 420 L C -0.898 176.102 176.870 0.216 0.000 0.988 420 L CA -0.700 54.288 54.840 0.247 0.000 0.824 420 L CB 2.409 44.623 42.059 0.259 0.000 1.263 420 L HN 0.680 nan 8.230 nan 0.000 0.410 421 T N 2.337 117.034 114.554 0.237 0.000 2.886 421 T HA 0.470 4.817 4.350 -0.005 0.000 0.292 421 T C -1.227 173.667 174.700 0.323 0.000 1.012 421 T CA -0.423 61.818 62.100 0.235 0.000 0.982 421 T CB 1.908 70.854 68.868 0.130 0.000 1.018 421 T HN 0.265 nan 8.240 nan 0.000 0.451 422 F N 2.939 122.991 119.950 0.170 0.000 2.460 422 F HA 0.717 5.241 4.527 -0.005 0.000 0.341 422 F C -0.820 175.041 175.800 0.101 0.000 1.130 422 F CA -1.148 56.902 58.000 0.083 0.000 0.962 422 F CB 0.835 39.926 39.000 0.151 0.000 1.171 422 F HN 0.654 nan 8.300 nan 0.000 0.436 423 A N 7.684 130.137 122.820 -0.610 0.000 2.545 423 A HA 0.632 4.949 4.320 -0.005 0.000 0.300 423 A C -2.976 174.311 177.584 -0.496 0.000 1.252 423 A CA -1.700 50.116 52.037 -0.368 0.000 0.753 423 A CB 0.298 19.286 19.000 -0.021 0.000 1.144 423 A HN 0.505 nan 8.150 nan 0.000 0.457 424 P HA 0.232 nan 4.420 nan 0.000 0.265 424 P C -0.184 177.081 177.300 -0.059 0.000 1.193 424 P CA 0.879 63.811 63.100 -0.280 0.000 0.765 424 P CB 0.949 32.705 31.700 0.093 0.000 0.823 425 T N 3.659 118.056 114.554 -0.262 0.000 2.886 425 T HA 0.582 4.930 4.350 -0.005 0.000 0.292 425 T C -0.766 173.834 174.700 -0.168 0.000 1.012 425 T CA -0.190 61.847 62.100 -0.105 0.000 0.982 425 T CB 0.558 69.338 68.868 -0.147 0.000 1.018 425 T HN 0.025 nan 8.240 nan 0.000 0.451 426 F N 2.785 122.820 119.950 0.140 0.000 2.508 426 F HA 0.720 5.244 4.527 -0.005 0.000 0.325 426 F C 0.517 176.345 175.800 0.045 0.000 1.090 426 F CA -0.761 57.326 58.000 0.145 0.000 0.945 426 F CB 1.821 40.924 39.000 0.171 0.000 1.156 426 F HN 0.483 nan 8.300 nan 0.000 0.463 427 K N -0.495 120.034 120.400 0.214 0.000 2.672 427 K HA 0.581 4.898 4.320 -0.005 0.000 0.295 427 K C -0.881 175.763 176.600 0.074 0.000 1.042 427 K CA -0.704 55.637 56.287 0.090 0.000 0.869 427 K CB 1.772 34.278 32.500 0.009 0.000 1.541 427 K HN 0.358 nan 8.250 nan 0.000 0.396 428 V N -2.918 117.014 119.914 0.030 0.000 3.455 428 V HA 0.324 4.441 4.120 -0.005 0.000 0.250 428 V C 0.908 177.003 176.094 0.003 0.000 1.230 428 V CA 1.022 63.337 62.300 0.024 0.000 1.105 428 V CB 0.063 31.895 31.823 0.016 0.000 0.850 428 V HN 0.766 nan 8.190 nan 0.000 0.461 429 G N 0.469 109.260 108.800 -0.015 0.000 2.611 429 G HA2 0.281 4.238 3.960 -0.005 0.000 0.273 429 G HA3 0.281 4.238 3.960 -0.005 0.000 0.273 429 G C -0.026 174.854 174.900 -0.033 0.000 1.305 429 G CA 0.372 45.458 45.100 -0.023 0.000 1.010 429 G HN 0.435 nan 8.290 nan 0.000 0.509 430 S N -0.692 114.988 115.700 -0.032 0.000 2.466 430 S HA 0.043 4.510 4.470 -0.005 0.000 0.286 430 S C 1.824 176.370 174.600 -0.089 0.000 1.221 430 S CA -0.605 57.568 58.200 -0.045 0.000 1.091 430 S CB -0.457 62.730 63.200 -0.022 0.000 0.956 430 S HN 0.364 nan 8.310 nan 0.000 0.501 431 I N 4.873 125.374 120.570 -0.115 0.000 2.264 431 I HA -0.121 4.046 4.170 -0.005 0.000 0.248 431 I C 2.542 178.502 176.117 -0.261 0.000 1.111 431 I CA 1.349 62.540 61.300 -0.182 0.000 1.382 431 I CB -0.709 37.177 38.000 -0.191 0.000 1.060 431 I HN 0.765 nan 8.210 nan 0.000 0.418 432 G N -0.159 108.514 108.800 -0.212 0.000 2.559 432 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.216 432 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.216 432 G C 0.399 175.131 174.900 -0.281 0.000 1.126 432 G CA 0.165 45.117 45.100 -0.248 0.000 0.778 432 G HN 0.274 nan 8.290 nan 0.000 0.543 433 D N -0.750 119.531 120.400 -0.197 0.000 2.313 433 D HA 0.287 4.924 4.640 -0.005 0.000 0.239 433 D C 0.543 176.750 176.300 -0.156 0.000 1.142 433 D CA -1.015 52.934 54.000 -0.085 0.000 0.847 433 D CB 0.619 41.435 40.800 0.027 0.000 1.082 433 D HN -0.009 nan 8.370 nan 0.000 0.480 434 F N 2.297 122.189 119.950 -0.097 0.000 2.604 434 F HA 0.038 4.562 4.527 -0.005 0.000 0.298 434 F C 1.302 176.876 175.800 -0.377 0.000 1.131 434 F CA 0.451 58.323 58.000 -0.212 0.000 1.457 434 F CB -0.066 38.825 39.000 -0.181 0.000 1.095 434 F HN 0.384 nan 8.300 nan 0.000 0.574 435 F N -0.969 119.162 119.950 0.301 0.000 2.678 435 F HA 0.174 4.698 4.527 -0.004 0.000 0.305 435 F C 1.178 176.989 175.800 0.018 0.000 1.090 435 F CA -0.733 57.410 58.000 0.239 0.000 1.272 435 F CB -0.925 38.276 39.000 0.334 0.000 1.060 435 F HN -0.289 nan 8.300 nan 0.000 0.576 436 S N 0.838 116.576 115.700 0.064 0.000 2.488 436 S HA 0.245 4.712 4.470 -0.005 0.000 0.278 436 S C 1.262 175.710 174.600 -0.253 0.000 1.259 436 S CA -0.581 57.582 58.200 -0.061 0.000 1.061 436 S CB 1.554 64.731 63.200 -0.038 0.000 0.910 436 S HN 0.115 nan 8.310 nan 0.000 0.491 437 R N 1.781 122.035 120.500 -0.410 0.000 2.167 437 R HA 0.251 4.588 4.340 -0.005 0.000 0.201 437 R C -2.152 173.943 176.300 -0.342 0.000 1.024 437 R CA -0.742 54.997 56.100 -0.601 0.000 1.053 437 R CB -1.889 27.611 30.300 -1.333 0.000 0.987 437 R HN 0.452 nan 8.270 nan 0.000 0.493 438 P HA -0.046 nan 4.420 nan 0.000 0.257 438 P C -0.725 176.524 177.300 -0.084 0.000 1.189 438 P CA 0.782 63.814 63.100 -0.114 0.000 0.780 438 P CB 0.014 31.673 31.700 -0.068 0.000 0.772 439 E N 3.576 123.731 120.200 -0.075 0.000 2.335 439 E HA 0.470 4.817 4.350 -0.005 0.000 0.280 439 E C -1.571 175.032 176.600 0.006 0.000 0.918 439 E CA -0.794 55.594 56.400 -0.019 0.000 0.765 439 E CB 1.302 30.980 29.700 -0.037 0.000 1.218 439 E HN 0.161 nan 8.360 nan 0.000 0.425 440 I N 3.783 124.388 120.570 0.058 0.000 2.378 440 I HA 0.457 4.625 4.170 -0.005 0.000 0.291 440 I C -0.293 175.860 176.117 0.059 0.000 0.992 440 I CA -0.948 60.362 61.300 0.016 0.000 1.154 440 I CB 1.273 39.271 38.000 -0.003 0.000 1.315 440 I HN 0.544 nan 8.210 nan 0.000 0.448 441 R N 5.542 126.009 120.500 -0.056 0.000 2.744 441 R HA 0.599 4.936 4.340 -0.005 0.000 0.279 441 R C -1.975 174.190 176.300 -0.225 0.000 0.977 441 R CA -0.627 55.481 56.100 0.013 0.000 0.906 441 R CB 1.647 32.029 30.300 0.137 0.000 1.197 441 R HN 0.250 nan 8.270 nan 0.000 0.463 442 F N 1.637 121.654 119.950 0.112 0.000 2.507 442 F HA 0.638 5.162 4.527 -0.005 0.000 0.327 442 F C -0.321 175.478 175.800 -0.001 0.000 1.068 442 F CA -0.410 57.551 58.000 -0.065 0.000 0.965 442 F CB 1.529 40.552 39.000 0.038 0.000 1.192 442 F HN 0.600 nan 8.300 nan 0.000 0.476 443 Y N -1.904 118.556 120.300 0.267 0.000 2.713 443 Y HA 0.771 5.318 4.550 -0.005 0.000 0.335 443 Y C -1.384 174.671 175.900 0.258 0.000 1.222 443 Y CA -1.683 56.529 58.100 0.187 0.000 1.061 443 Y CB 1.099 39.619 38.460 0.100 0.000 1.314 443 Y HN 0.428 nan 8.280 nan 0.000 0.453 444 T N 1.266 116.117 114.554 0.496 0.000 2.952 444 T HA 0.712 5.059 4.350 -0.005 0.000 0.305 444 T C -1.140 173.721 174.700 0.267 0.000 1.064 444 T CA -0.841 61.445 62.100 0.309 0.000 1.008 444 T CB 1.721 70.827 68.868 0.398 0.000 1.078 444 T HN 0.720 nan 8.240 nan 0.000 0.459 445 S N 1.933 117.703 115.700 0.117 0.000 2.570 445 S HA 0.732 5.199 4.470 -0.005 0.000 0.286 445 S C -1.761 172.767 174.600 -0.121 0.000 1.099 445 S CA -1.001 57.240 58.200 0.068 0.000 0.913 445 S CB 1.835 65.075 63.200 0.068 0.000 1.085 445 S HN 0.720 nan 8.310 nan 0.000 0.480 446 W N 3.896 124.941 121.300 -0.425 0.000 2.739 446 W HA 0.689 5.346 4.660 -0.005 0.000 0.331 446 W C -2.351 173.952 176.519 -0.360 0.000 1.049 446 W CA -0.896 55.994 57.345 -0.758 0.000 1.234 446 W CB 1.075 29.963 29.460 -0.952 0.000 1.404 446 W HN 0.531 nan 8.180 nan 0.000 0.477 447 M N 5.538 124.495 119.600 -1.072 0.000 2.386 447 M HA 0.238 4.715 4.480 -0.005 0.000 0.293 447 M C -1.389 174.189 176.300 -1.204 0.000 1.120 447 M CA -0.340 54.438 55.300 -0.871 0.000 0.909 447 M CB 2.666 35.117 32.600 -0.248 0.000 1.661 447 M HN 0.351 nan 8.290 nan 0.000 0.452 448 D N 1.827 121.664 120.400 -0.939 0.000 2.570 448 D HA 0.755 5.392 4.640 -0.005 0.000 0.244 448 D C -2.013 174.119 176.300 -0.280 0.000 1.178 448 D CA 0.243 53.777 54.000 -0.776 0.000 0.881 448 D CB 2.265 42.679 40.800 -0.643 0.000 1.453 448 D HN 0.599 nan 8.370 nan 0.000 0.447 449 W N -0.445 120.718 121.300 -0.228 0.000 3.057 449 W HA 0.542 5.200 4.660 -0.005 0.000 0.328 449 W C -1.458 175.075 176.519 0.023 0.000 1.232 449 W CA -0.816 56.486 57.345 -0.072 0.000 1.187 449 W CB -0.006 29.429 29.460 -0.042 0.000 1.417 449 W HN 0.145 nan 8.180 nan 0.000 0.569 450 S N 2.060 117.938 115.700 0.296 0.000 2.525 450 S HA -0.006 4.461 4.470 -0.005 0.000 0.285 450 S C 1.416 176.171 174.600 0.259 0.000 1.283 450 S CA 0.139 58.461 58.200 0.204 0.000 1.072 450 S CB 0.783 64.104 63.200 0.202 0.000 0.867 450 S HN 0.582 nan 8.310 nan 0.000 0.492 451 K N 4.250 124.716 120.400 0.110 0.000 2.160 451 K HA -0.225 4.092 4.320 -0.005 0.000 0.206 451 K C 1.732 178.451 176.600 0.200 0.000 1.047 451 K CA 1.637 58.005 56.287 0.134 0.000 0.930 451 K CB -0.114 32.414 32.500 0.047 0.000 0.720 451 K HN 0.454 nan 8.250 nan 0.000 0.450 452 K N 1.309 121.806 120.400 0.161 0.000 2.160 452 K HA -0.099 4.218 4.320 -0.005 0.000 0.206 452 K C 1.940 178.629 176.600 0.149 0.000 1.047 452 K CA 1.290 57.659 56.287 0.136 0.000 0.930 452 K CB -0.170 32.395 32.500 0.108 0.000 0.720 452 K HN 0.255 nan 8.250 nan 0.000 0.450 453 L N 0.933 122.264 121.223 0.180 0.000 2.353 453 L HA -0.174 4.163 4.340 -0.005 0.000 0.220 453 L C 1.604 178.545 176.870 0.118 0.000 1.133 453 L CA 0.565 55.471 54.840 0.110 0.000 0.798 453 L CB -0.578 41.518 42.059 0.062 0.000 0.922 453 L HN 0.205 nan 8.230 nan 0.000 0.445 454 N N 0.414 119.235 118.700 0.202 0.000 2.289 454 N HA -0.140 4.598 4.740 -0.005 0.000 0.184 454 N C 1.359 176.954 175.510 0.143 0.000 1.016 454 N CA 0.935 54.100 53.050 0.191 0.000 0.872 454 N CB -0.349 38.287 38.487 0.247 0.000 0.973 454 N HN 0.370 nan 8.380 nan 0.000 0.433 455 N N -0.192 118.591 118.700 0.138 0.000 2.461 455 N HA -0.077 4.660 4.740 -0.005 0.000 0.188 455 N C 1.253 176.839 175.510 0.126 0.000 1.134 455 N CA 0.002 53.120 53.050 0.112 0.000 0.878 455 N CB -0.244 38.300 38.487 0.095 0.000 0.972 455 N HN 0.352 nan 8.380 nan 0.000 0.456 456 Y N 1.262 121.569 120.300 0.012 0.000 2.128 456 Y HA -0.043 4.504 4.550 -0.005 0.000 0.284 456 Y C 0.757 176.658 175.900 0.002 0.000 1.154 456 Y CA 1.141 59.243 58.100 0.005 0.000 1.149 456 Y CB 0.012 38.466 38.460 -0.010 0.000 0.976 456 Y HN 0.029 nan 8.280 nan 0.000 0.505 457 A N -1.526 121.296 122.820 0.004 0.000 2.566 457 A HA 0.520 4.837 4.320 -0.005 0.000 0.292 457 A C 0.617 178.188 177.584 -0.022 0.000 1.112 457 A CA -0.061 51.912 52.037 -0.106 0.000 0.707 457 A CB 0.460 19.386 19.000 -0.124 0.000 1.302 457 A HN 0.253 nan 8.150 nan 0.000 0.409 458 S N -0.737 114.938 115.700 -0.041 0.000 2.503 458 S HA 0.048 4.515 4.470 -0.005 0.000 0.215 458 S C 0.284 174.877 174.600 -0.011 0.000 1.003 458 S CA 0.928 59.120 58.200 -0.013 0.000 0.910 458 S CB -0.114 63.074 63.200 -0.020 0.000 0.790 458 S HN 0.739 nan 8.310 nan 0.000 0.514 459 D N 0.666 121.048 120.400 -0.031 0.000 2.463 459 D HA 0.302 4.939 4.640 -0.005 0.000 0.224 459 D C -0.218 176.064 176.300 -0.031 0.000 1.174 459 D CA -0.446 53.535 54.000 -0.032 0.000 0.829 459 D CB -0.317 40.453 40.800 -0.050 0.000 0.993 459 D HN 0.095 nan 8.370 nan 0.000 0.497 460 D N 0.026 120.419 120.400 -0.012 0.000 2.414 460 D HA 0.475 5.112 4.640 -0.005 0.000 0.251 460 D C 1.171 177.455 176.300 -0.027 0.000 1.252 460 D CA -0.097 53.899 54.000 -0.007 0.000 0.999 460 D CB 1.387 42.209 40.800 0.036 0.000 1.093 460 D HN 0.049 nan 8.370 nan 0.000 0.515 461 A N 0.246 123.026 122.820 -0.067 0.000 1.887 461 A HA 0.137 4.454 4.320 -0.005 0.000 0.212 461 A C 0.964 178.557 177.584 0.016 0.000 1.198 461 A CA 0.280 52.254 52.037 -0.104 0.000 0.628 461 A CB -0.476 18.391 19.000 -0.220 0.000 0.847 461 A HN 0.505 nan 8.150 nan 0.000 0.449 462 L N 0.556 121.744 121.223 -0.060 0.000 2.485 462 L HA 0.391 4.728 4.340 -0.005 0.000 0.279 462 L C 1.276 178.219 176.870 0.120 0.000 1.124 462 L CA 0.670 55.459 54.840 -0.085 0.000 0.888 462 L CB -0.089 41.676 42.059 -0.490 0.000 1.217 462 L HN 0.657 nan 8.230 nan 0.000 0.464 463 G N 1.704 110.673 108.800 0.281 0.000 2.211 463 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.201 463 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.201 463 G C 0.358 175.370 174.900 0.187 0.000 0.997 463 G CA 0.107 45.350 45.100 0.238 0.000 0.652 463 G HN 0.670 nan 8.290 nan 0.000 0.500 464 S N -0.092 115.720 115.700 0.187 0.000 2.626 464 S HA 0.419 4.886 4.470 -0.005 0.000 0.257 464 S C 0.099 174.797 174.600 0.162 0.000 1.288 464 S CA 0.181 58.462 58.200 0.135 0.000 0.980 464 S CB 1.093 64.348 63.200 0.091 0.000 0.975 464 S HN 0.276 nan 8.310 nan 0.000 0.577 465 D N 0.443 120.916 120.400 0.121 0.000 2.349 465 D HA 0.294 4.931 4.640 -0.005 0.000 0.266 465 D C 1.180 177.576 176.300 0.160 0.000 1.293 465 D CA 1.475 55.548 54.000 0.121 0.000 0.926 465 D CB -0.130 40.721 40.800 0.085 0.000 1.090 465 D HN 1.043 nan 8.370 nan 0.000 0.502 466 G N 3.580 112.489 108.800 0.183 0.000 2.141 466 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.231 466 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.231 466 G C 0.126 175.231 174.900 0.341 0.000 0.984 466 G CA -0.098 45.131 45.100 0.215 0.000 0.660 466 G HN 0.517 nan 8.290 nan 0.000 0.525 467 F N 1.860 121.907 119.950 0.162 0.000 2.577 467 F HA 0.332 4.856 4.527 -0.005 0.000 0.359 467 F C 0.699 176.727 175.800 0.380 0.000 1.535 467 F CA -0.250 57.901 58.000 0.252 0.000 1.093 467 F CB -0.003 39.109 39.000 0.187 0.000 1.613 467 F HN 0.198 nan 8.300 nan 0.000 0.558 468 N N -1.663 117.180 118.700 0.237 0.000 2.166 468 N HA 0.098 4.835 4.740 -0.005 0.000 0.222 468 N C 0.437 175.938 175.510 -0.015 0.000 1.282 468 N CA -0.072 53.133 53.050 0.257 0.000 0.890 468 N CB 0.310 38.918 38.487 0.202 0.000 1.114 468 N HN 0.055 nan 8.380 nan 0.000 0.494 469 S N 0.467 116.085 115.700 -0.136 0.000 2.650 469 S HA 0.294 4.761 4.470 -0.005 0.000 0.251 469 S C 1.473 175.753 174.600 -0.533 0.000 1.325 469 S CA 0.029 58.088 58.200 -0.236 0.000 0.967 469 S CB 0.469 63.585 63.200 -0.140 0.000 1.000 469 S HN 0.432 nan 8.310 nan 0.000 0.584 470 G N 0.195 108.741 108.800 -0.423 0.000 2.622 470 G HA2 0.309 4.266 3.960 -0.005 0.000 0.206 470 G HA3 0.309 4.266 3.960 -0.005 0.000 0.206 470 G C 0.560 175.028 174.900 -0.721 0.000 1.458 470 G CA 0.268 45.045 45.100 -0.538 0.000 0.919 470 G HN 0.866 nan 8.290 nan 0.000 0.508 471 G N 0.154 108.675 108.800 -0.465 0.000 2.378 471 G HA2 0.467 4.425 3.960 -0.005 0.000 0.255 471 G HA3 0.467 4.425 3.960 -0.005 0.000 0.255 471 G C -0.626 173.980 174.900 -0.491 0.000 1.270 471 G CA -0.122 44.502 45.100 -0.794 0.000 0.876 471 G HN 0.248 nan 8.290 nan 0.000 0.521 472 E N 1.457 121.237 120.200 -0.700 0.000 2.218 472 E HA 0.236 4.583 4.350 -0.005 0.000 0.263 472 E C -1.149 175.323 176.600 -0.214 0.000 0.879 472 E CA -0.417 55.816 56.400 -0.280 0.000 0.762 472 E CB 1.911 31.408 29.700 -0.339 0.000 1.166 472 E HN 0.535 nan 8.360 nan 0.000 0.415 473 W N 1.560 122.917 121.300 0.095 0.000 2.496 473 W HA 0.418 5.075 4.660 -0.005 0.000 0.327 473 W C 0.392 176.923 176.519 0.020 0.000 1.086 473 W CA -0.303 57.087 57.345 0.075 0.000 1.222 473 W CB 1.552 31.109 29.460 0.162 0.000 1.304 473 W HN 0.350 nan 8.180 nan 0.000 0.547 474 S N 1.509 117.209 115.700 -0.001 0.000 2.564 474 S HA 0.851 5.318 4.470 -0.005 0.000 0.274 474 S C -1.354 173.070 174.600 -0.293 0.000 1.124 474 S CA -0.882 57.342 58.200 0.040 0.000 0.869 474 S CB 1.567 64.891 63.200 0.208 0.000 1.105 474 S HN 0.243 nan 8.310 nan 0.000 0.472 475 F N -0.190 119.974 119.950 0.357 0.000 2.613 475 F HA 0.964 5.489 4.527 -0.005 0.000 0.314 475 F C 0.758 176.642 175.800 0.140 0.000 1.075 475 F CA -0.049 58.114 58.000 0.273 0.000 0.945 475 F CB 2.285 41.408 39.000 0.204 0.000 1.310 475 F HN 1.201 nan 8.300 nan 0.000 0.467 476 G N -0.180 108.600 108.800 -0.033 0.000 2.320 476 G HA2 0.534 4.492 3.960 -0.005 0.000 0.296 476 G HA3 0.534 4.492 3.960 -0.005 0.000 0.296 476 G C -2.525 171.878 174.900 -0.829 0.000 1.306 476 G CA -0.709 44.212 45.100 -0.298 0.000 0.836 476 G HN 0.657 nan 8.290 nan 0.000 0.517 477 V N -0.013 119.596 119.914 -0.508 0.000 2.925 477 V HA 0.874 4.991 4.120 -0.005 0.000 0.311 477 V C -0.328 175.652 176.094 -0.190 0.000 1.104 477 V CA -0.582 61.416 62.300 -0.502 0.000 0.954 477 V CB 1.560 33.130 31.823 -0.422 0.000 1.022 477 V HN 1.386 nan 8.190 nan 0.000 0.427 478 Q N 3.041 122.783 119.800 -0.097 0.000 2.522 478 Q HA 0.815 5.152 4.340 -0.005 0.000 0.285 478 Q C -1.426 174.568 176.000 -0.011 0.000 0.982 478 Q CA -1.064 54.760 55.803 0.036 0.000 0.805 478 Q CB 2.428 31.292 28.738 0.210 0.000 1.457 478 Q HN 0.829 nan 8.270 nan 0.000 0.394 479 M N -0.257 119.343 119.600 0.001 0.000 2.724 479 M HA 0.744 5.222 4.480 -0.005 0.000 0.310 479 M C -1.245 175.058 176.300 0.006 0.000 1.217 479 M CA -0.385 54.908 55.300 -0.012 0.000 0.894 479 M CB 2.161 34.745 32.600 -0.028 0.000 1.719 479 M HN 0.757 nan 8.290 nan 0.000 0.479 480 E N 0.393 120.580 120.200 -0.022 0.000 2.321 480 E HA 0.678 5.026 4.350 -0.005 0.000 0.281 480 E C -1.808 174.714 176.600 -0.129 0.000 0.910 480 E CA -0.397 55.968 56.400 -0.058 0.000 0.770 480 E CB 1.683 31.409 29.700 0.044 0.000 1.225 480 E HN 1.033 nan 8.360 nan 0.000 0.417 481 T N 0.186 114.643 114.554 -0.161 0.000 2.787 481 T HA 0.812 5.159 4.350 -0.005 0.000 0.297 481 T C -1.390 173.362 174.700 0.088 0.000 1.221 481 T CA -0.937 61.093 62.100 -0.117 0.000 1.006 481 T CB 0.979 69.890 68.868 0.072 0.000 1.328 481 T HN 0.628 nan 8.240 nan 0.000 0.509 482 W N 0.323 121.656 121.300 0.054 0.000 3.645 482 W HA 0.708 5.365 4.660 -0.005 0.000 0.285 482 W C -2.360 174.181 176.519 0.037 0.000 1.266 482 W CA -1.918 55.366 57.345 -0.101 0.000 1.212 482 W CB 0.012 29.477 29.460 0.008 0.000 1.306 482 W HN 0.930 nan 8.180 nan 0.000 0.552 483 F N 0.000 120.100 119.950 0.251 0.000 2.286 483 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 483 F CA 0.000 58.087 58.000 0.145 0.000 1.383 483 F CB 0.000 39.028 39.000 0.047 0.000 1.145 483 F HN 0.000 nan 8.300 nan 0.000 0.574