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 1lmk_1_E DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGTEL MKPGRSLKIS cKTTGYIFSN YWIEWVKQRP GHGLEWIGKI DATA SEQUENCE LPGGGSNTYN DKFKGKATFT ADTSSNIAYM QLSSLTSEDS AVYYcARGED DATA SEQUENCE YYAYWYVLDY WGQGTTVTVS SGGGGSXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE IELTQSPLSL PVSLGDQASI ScRSSQSLVH SNGNTSLHWY LKKPGQSPKL DATA SEQUENCE LIYKVSTRFS GVPDRFSGSG SGTDFTLKIS RVEAEDLGVY FcSQSTHVPF DATA SEQUENCE TFGSGTKLEL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.976 176.094 -0.196 0.000 1.182 2 V CA 0.000 62.097 62.300 -0.339 0.000 1.235 2 V CB 0.000 31.490 31.823 -0.555 0.000 1.184 3 Q N 2.330 122.109 119.800 -0.035 0.000 2.413 3 Q HA 0.846 5.185 4.340 -0.002 0.000 0.276 3 Q C -1.853 174.186 176.000 0.065 0.000 1.099 3 Q CA -0.885 54.934 55.803 0.027 0.000 0.814 3 Q CB 2.869 31.625 28.738 0.030 0.000 1.379 3 Q HN 0.737 nan 8.270 nan 0.000 0.436 4 L N 2.326 123.592 121.223 0.072 0.000 2.471 4 L HA 0.283 4.622 4.340 -0.002 0.000 0.263 4 L C -1.244 175.665 176.870 0.066 0.000 0.985 4 L CA -0.325 54.553 54.840 0.063 0.000 0.868 4 L CB 1.757 43.836 42.059 0.034 0.000 1.203 4 L HN 0.447 nan 8.230 nan 0.000 0.429 5 Q N 2.681 122.514 119.800 0.055 0.000 2.322 5 Q HA 0.461 4.800 4.340 -0.002 0.000 0.256 5 Q C -0.689 175.353 176.000 0.071 0.000 0.960 5 Q CA 0.091 55.930 55.803 0.061 0.000 0.934 5 Q CB 1.251 30.015 28.738 0.044 0.000 1.200 5 Q HN 0.409 nan 8.270 nan 0.000 0.435 6 Q N 0.873 120.730 119.800 0.095 0.000 2.222 6 Q HA 0.460 4.799 4.340 -0.002 0.000 0.252 6 Q C -0.265 175.809 176.000 0.123 0.000 0.926 6 Q CA -0.632 55.248 55.803 0.129 0.000 0.899 6 Q CB 1.457 30.285 28.738 0.150 0.000 1.250 6 Q HN 0.722 nan 8.270 nan 0.000 0.441 7 S N 0.472 116.258 115.700 0.144 0.000 2.572 7 S HA 0.203 4.671 4.470 -0.002 0.000 0.267 7 S C 0.623 175.286 174.600 0.104 0.000 1.361 7 S CA -0.487 57.785 58.200 0.119 0.000 1.009 7 S CB 0.356 63.636 63.200 0.134 0.000 0.888 7 S HN 0.742 nan 8.310 nan 0.000 0.553 8 G N 0.322 109.171 108.800 0.082 0.000 2.525 8 G HA2 0.429 4.388 3.960 -0.002 0.000 0.276 8 G HA3 0.429 4.388 3.960 -0.002 0.000 0.276 8 G C 0.230 175.172 174.900 0.070 0.000 1.388 8 G CA -0.116 45.026 45.100 0.071 0.000 1.050 8 G HN 1.027 nan 8.290 nan 0.000 0.520 9 T N -1.232 113.358 114.554 0.060 0.000 2.897 9 T HA 0.461 4.809 4.350 -0.002 0.000 0.294 9 T C -0.461 174.270 174.700 0.051 0.000 1.004 9 T CA -0.404 61.732 62.100 0.059 0.000 1.106 9 T CB 1.315 70.215 68.868 0.055 0.000 0.949 9 T HN 0.320 nan 8.240 nan 0.000 0.520 10 E N 2.426 122.659 120.200 0.054 0.000 2.176 10 E HA 0.353 4.702 4.350 -0.002 0.000 0.267 10 E C -1.074 175.551 176.600 0.041 0.000 0.893 10 E CA -0.847 55.578 56.400 0.042 0.000 0.761 10 E CB 2.125 31.845 29.700 0.035 0.000 1.133 10 E HN 0.626 nan 8.360 nan 0.000 0.409 11 L N 4.463 125.704 121.223 0.031 0.000 2.283 11 L HA 0.317 4.656 4.340 -0.002 0.000 0.281 11 L C -0.817 176.065 176.870 0.021 0.000 1.033 11 L CA -0.239 54.618 54.840 0.029 0.000 0.848 11 L CB 0.410 42.484 42.059 0.025 0.000 1.226 11 L HN 0.394 nan 8.230 nan 0.000 0.429 12 M N 3.510 123.123 119.600 0.021 0.000 2.359 12 M HA 0.442 4.921 4.480 -0.002 0.000 0.322 12 M C 0.151 176.456 176.300 0.009 0.000 1.166 12 M CA -0.463 54.843 55.300 0.010 0.000 1.067 12 M CB 1.294 33.897 32.600 0.005 0.000 1.523 12 M HN 0.369 nan 8.290 nan 0.000 0.467 13 K N 1.436 121.838 120.400 0.002 0.000 2.087 13 K HA 0.549 4.868 4.320 -0.002 0.000 0.255 13 K C -2.409 174.190 176.600 -0.002 0.000 0.988 13 K CA -1.704 54.584 56.287 0.001 0.000 0.915 13 K CB 0.407 32.906 32.500 -0.003 0.000 1.043 13 K HN 0.275 nan 8.250 nan 0.000 0.457 14 P HA 0.095 nan 4.420 nan 0.000 0.274 14 P C 0.590 177.883 177.300 -0.012 0.000 1.231 14 P CA 0.576 63.674 63.100 -0.004 0.000 0.790 14 P CB 0.622 32.321 31.700 -0.002 0.000 0.951 15 G N 0.808 109.598 108.800 -0.017 0.000 2.320 15 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.242 15 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.242 15 G C 0.591 175.474 174.900 -0.028 0.000 1.033 15 G CA -0.344 44.742 45.100 -0.023 0.000 0.620 15 G HN 0.520 nan 8.290 nan 0.000 0.517 16 R N 1.183 121.668 120.500 -0.024 0.000 2.811 16 R HA 0.426 4.765 4.340 -0.002 0.000 0.265 16 R C 0.441 176.716 176.300 -0.042 0.000 1.026 16 R CA 0.936 57.019 56.100 -0.029 0.000 1.142 16 R CB 0.864 31.151 30.300 -0.022 0.000 1.027 16 R HN 0.501 nan 8.270 nan 0.000 0.465 17 S N 1.909 117.579 115.700 -0.050 0.000 2.536 17 S HA 0.746 5.214 4.470 -0.002 0.000 0.298 17 S C -0.925 173.631 174.600 -0.074 0.000 1.083 17 S CA -0.934 57.224 58.200 -0.069 0.000 0.995 17 S CB 0.902 64.059 63.200 -0.072 0.000 1.058 17 S HN 0.490 nan 8.310 nan 0.000 0.488 18 L N 1.712 122.876 121.223 -0.098 0.000 2.472 18 L HA 0.712 5.050 4.340 -0.002 0.000 0.260 18 L C -1.438 175.359 176.870 -0.121 0.000 0.963 18 L CA -0.838 53.944 54.840 -0.096 0.000 0.829 18 L CB 1.977 43.989 42.059 -0.079 0.000 1.348 18 L HN 0.722 nan 8.230 nan 0.000 0.408 19 K N 5.073 125.418 120.400 -0.092 0.000 2.367 19 K HA 0.594 4.913 4.320 -0.002 0.000 0.263 19 K C -0.917 175.677 176.600 -0.010 0.000 1.000 19 K CA -0.682 55.553 56.287 -0.086 0.000 0.891 19 K CB 1.084 33.512 32.500 -0.120 0.000 1.117 19 K HN 0.769 nan 8.250 nan 0.000 0.443 20 I N 1.485 122.048 120.570 -0.011 0.000 2.392 20 I HA 0.372 4.541 4.170 -0.002 0.000 0.295 20 I C 0.013 176.305 176.117 0.291 0.000 0.985 20 I CA -0.800 60.562 61.300 0.103 0.000 1.221 20 I CB 1.767 39.808 38.000 0.068 0.000 1.366 20 I HN 0.490 nan 8.210 nan 0.000 0.467 21 S N 4.808 120.713 115.700 0.342 0.000 2.578 21 S HA 0.561 5.030 4.470 -0.002 0.000 0.283 21 S C -0.439 174.319 174.600 0.264 0.000 1.195 21 S CA -0.686 57.702 58.200 0.313 0.000 1.050 21 S CB 1.676 65.031 63.200 0.259 0.000 1.012 21 S HN 0.904 nan 8.310 nan 0.000 0.511 22 c N 3.898 122.585 118.600 0.145 0.000 2.978 22 c HA 0.491 5.060 4.570 -0.002 0.000 0.274 22 c C -0.318 173.779 174.090 0.012 0.000 1.087 22 c CA -0.654 55.733 56.329 0.097 0.000 1.453 22 c CB -0.748 41.797 42.510 0.058 0.000 1.838 22 c HN 1.012 nan 8.230 nan 0.000 0.470 23 K N 4.152 124.549 120.400 -0.004 0.000 2.273 23 K HA 0.298 4.617 4.320 -0.002 0.000 0.287 23 K C 0.745 177.345 176.600 -0.001 0.000 1.089 23 K CA 0.223 56.484 56.287 -0.044 0.000 0.909 23 K CB 0.784 33.257 32.500 -0.046 0.000 1.123 23 K HN 0.862 nan 8.250 nan 0.000 0.473 24 T N 0.486 115.056 114.554 0.026 0.000 2.899 24 T HA 0.475 4.824 4.350 -0.002 0.000 0.284 24 T C 0.373 175.071 174.700 -0.004 0.000 1.004 24 T CA -0.515 61.654 62.100 0.115 0.000 1.043 24 T CB 1.561 70.638 68.868 0.348 0.000 1.013 24 T HN 0.561 nan 8.240 nan 0.000 0.518 25 T N -2.846 111.736 114.554 0.047 0.000 2.645 25 T HA 0.668 5.016 4.350 -0.002 0.000 0.300 25 T C 1.101 175.841 174.700 0.067 0.000 1.210 25 T CA -0.257 61.834 62.100 -0.015 0.000 1.034 25 T CB 0.859 69.715 68.868 -0.020 0.000 1.537 25 T HN 1.769 nan 8.240 nan 0.000 0.492 26 G N 0.093 108.909 108.800 0.026 0.000 2.302 26 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.263 26 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.263 26 G C -0.019 174.969 174.900 0.146 0.000 0.995 26 G CA 1.517 46.651 45.100 0.056 0.000 0.622 26 G HN 1.785 nan 8.290 nan 0.000 0.538 27 Y N -1.896 118.394 120.300 -0.017 0.000 2.818 27 Y HA 0.786 5.335 4.550 -0.002 0.000 0.322 27 Y C -0.324 175.639 175.900 0.105 0.000 1.323 27 Y CA -2.769 55.364 58.100 0.054 0.000 1.090 27 Y CB 0.651 39.154 38.460 0.072 0.000 1.328 27 Y HN 0.089 nan 8.280 nan 0.000 0.482 28 I N 2.991 123.596 120.570 0.060 0.000 2.287 28 I HA 0.119 4.287 4.170 -0.002 0.000 0.290 28 I C 0.601 176.652 176.117 -0.111 0.000 1.069 28 I CA -0.214 61.039 61.300 -0.078 0.000 1.237 28 I CB 0.308 38.293 38.000 -0.024 0.000 1.418 28 I HN 0.762 nan 8.210 nan 0.000 0.481 29 F N 4.572 124.195 119.950 -0.545 0.000 2.101 29 F HA -0.406 4.120 4.527 -0.002 0.000 0.298 29 F C 2.547 178.288 175.800 -0.099 0.000 1.076 29 F CA 2.396 60.151 58.000 -0.409 0.000 1.248 29 F CB 0.048 38.852 39.000 -0.328 0.000 0.999 29 F HN 0.545 nan 8.300 nan 0.000 0.488 30 S N -1.247 114.426 115.700 -0.044 0.000 2.593 30 S HA 0.021 4.489 4.470 -0.002 0.000 0.217 30 S C 1.356 175.817 174.600 -0.231 0.000 0.966 30 S CA 0.359 58.451 58.200 -0.180 0.000 0.914 30 S CB -0.461 62.641 63.200 -0.165 0.000 0.776 30 S HN 0.377 nan 8.310 nan 0.000 0.523 31 N N 0.758 119.377 118.700 -0.135 0.000 2.463 31 N HA 0.210 4.949 4.740 -0.002 0.000 0.181 31 N C -0.932 174.507 175.510 -0.118 0.000 1.078 31 N CA 0.529 53.423 53.050 -0.260 0.000 0.902 31 N CB -0.016 38.325 38.487 -0.244 0.000 0.970 31 N HN 0.569 nan 8.380 nan 0.000 0.451 32 Y N -2.121 118.295 120.300 0.194 0.000 2.571 32 Y HA 0.318 4.867 4.550 -0.002 0.000 0.341 32 Y C -0.801 175.150 175.900 0.085 0.000 1.076 32 Y CA -1.421 56.824 58.100 0.242 0.000 1.029 32 Y CB 0.537 39.138 38.460 0.235 0.000 1.308 32 Y HN -0.166 nan 8.280 nan 0.000 0.461 33 W N 3.161 124.515 121.300 0.090 0.000 2.170 33 W HA 0.435 5.094 4.660 -0.002 0.000 0.336 33 W C -0.398 176.042 176.519 -0.131 0.000 1.283 33 W CA -0.281 57.019 57.345 -0.075 0.000 1.224 33 W CB 0.343 29.730 29.460 -0.122 0.000 1.132 33 W HN 0.112 nan 8.180 nan 0.000 0.571 34 I N 2.947 123.524 120.570 0.010 0.000 2.385 34 I HA 0.208 4.377 4.170 -0.002 0.000 0.294 34 I C 0.133 176.129 176.117 -0.201 0.000 0.988 34 I CA -0.861 60.350 61.300 -0.148 0.000 1.265 34 I CB 1.013 38.893 38.000 -0.200 0.000 1.388 34 I HN 0.429 nan 8.210 nan 0.000 0.480 35 E N 4.945 124.938 120.200 -0.344 0.000 2.238 35 E HA 0.360 4.709 4.350 -0.002 0.000 0.267 35 E C -1.669 174.610 176.600 -0.534 0.000 0.887 35 E CA -0.605 55.615 56.400 -0.300 0.000 0.769 35 E CB 2.187 31.870 29.700 -0.027 0.000 1.187 35 E HN 0.350 nan 8.360 nan 0.000 0.416 36 W N 1.260 122.335 121.300 -0.374 0.000 2.551 36 W HA 0.513 5.171 4.660 -0.002 0.000 0.330 36 W C -0.569 175.879 176.519 -0.117 0.000 1.063 36 W CA -0.527 56.696 57.345 -0.204 0.000 1.222 36 W CB 1.412 30.812 29.460 -0.101 0.000 1.349 36 W HN 0.128 nan 8.180 nan 0.000 0.536 37 V N 2.752 122.832 119.914 0.278 0.000 2.760 37 V HA 0.359 4.478 4.120 -0.002 0.000 0.309 37 V C -0.444 175.875 176.094 0.374 0.000 1.077 37 V CA -1.634 60.856 62.300 0.316 0.000 0.910 37 V CB 1.837 33.905 31.823 0.408 0.000 1.008 37 V HN 0.445 nan 8.190 nan 0.000 0.424 38 K N 3.038 123.566 120.400 0.214 0.000 2.130 38 K HA 0.495 4.813 4.320 -0.002 0.000 0.268 38 K C -0.680 176.002 176.600 0.136 0.000 0.983 38 K CA -0.577 55.749 56.287 0.065 0.000 0.893 38 K CB 1.116 33.627 32.500 0.018 0.000 1.066 38 K HN 0.599 nan 8.250 nan 0.000 0.450 39 Q N 4.076 123.896 119.800 0.033 0.000 2.771 39 Q HA 0.165 4.504 4.340 -0.002 0.000 0.247 39 Q C -1.374 174.625 176.000 -0.001 0.000 0.986 39 Q CA -0.382 55.490 55.803 0.115 0.000 0.713 39 Q CB 1.204 30.113 28.738 0.285 0.000 1.241 39 Q HN 0.604 nan 8.270 nan 0.000 0.488 40 R N 2.777 123.285 120.500 0.013 0.000 2.349 40 R HA 0.419 4.758 4.340 -0.002 0.000 0.299 40 R C -2.287 174.083 176.300 0.116 0.000 1.027 40 R CA -1.592 54.485 56.100 -0.037 0.000 0.958 40 R CB 0.819 30.982 30.300 -0.228 0.000 1.047 40 R HN 0.221 nan 8.270 nan 0.000 0.468 41 P HA 0.014 nan 4.420 nan 0.000 0.266 41 P C 0.066 177.530 177.300 0.274 0.000 1.195 41 P CA 0.632 63.818 63.100 0.143 0.000 0.768 41 P CB 0.676 32.430 31.700 0.090 0.000 0.838 42 G N 0.593 109.488 108.800 0.159 0.000 2.168 42 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.257 42 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.257 42 G C -0.118 174.714 174.900 -0.112 0.000 0.997 42 G CA 0.225 45.357 45.100 0.054 0.000 0.708 42 G HN 0.702 nan 8.290 nan 0.000 0.520 43 H N -1.859 117.234 119.070 0.039 0.000 2.894 43 H HA 0.636 5.191 4.556 -0.002 0.000 0.368 43 H C 1.182 176.541 175.328 0.051 0.000 1.181 43 H CA 0.165 56.242 56.048 0.049 0.000 1.146 43 H CB 1.054 30.854 29.762 0.064 0.000 1.839 43 H HN 0.287 nan 8.280 nan 0.000 0.557 44 G N 0.073 108.965 108.800 0.154 0.000 3.078 44 G HA2 0.313 4.272 3.960 -0.002 0.000 0.163 44 G HA3 0.313 4.272 3.960 -0.002 0.000 0.163 44 G C -0.637 174.346 174.900 0.138 0.000 1.894 44 G CA -0.111 45.053 45.100 0.106 0.000 0.951 44 G HN 0.381 nan 8.290 nan 0.000 0.446 45 L N -0.371 120.938 121.223 0.143 0.000 2.455 45 L HA 0.516 4.855 4.340 -0.002 0.000 0.264 45 L C -1.182 175.815 176.870 0.211 0.000 0.968 45 L CA -0.547 54.400 54.840 0.179 0.000 0.827 45 L CB 2.726 44.873 42.059 0.147 0.000 1.317 45 L HN 0.428 nan 8.230 nan 0.000 0.407 46 E N 0.943 121.295 120.200 0.253 0.000 2.288 46 E HA 0.281 4.629 4.350 -0.002 0.000 0.268 46 E C -1.843 174.946 176.600 0.314 0.000 0.885 46 E CA -0.721 55.858 56.400 0.298 0.000 0.767 46 E CB 2.878 32.799 29.700 0.368 0.000 1.220 46 E HN 0.440 nan 8.360 nan 0.000 0.427 47 W N 4.351 125.714 121.300 0.104 0.000 2.335 47 W HA 0.352 5.011 4.660 -0.002 0.000 0.307 47 W C -0.094 176.411 176.519 -0.023 0.000 1.117 47 W CA -0.296 57.084 57.345 0.059 0.000 1.228 47 W CB 0.437 29.941 29.460 0.073 0.000 1.240 47 W HN 0.625 nan 8.180 nan 0.000 0.468 48 I N 4.623 124.937 120.570 -0.427 0.000 2.206 48 I HA 0.200 4.369 4.170 -0.002 0.000 0.239 48 I C 1.522 177.272 176.117 -0.612 0.000 1.078 48 I CA 1.457 62.371 61.300 -0.643 0.000 1.367 48 I CB -0.562 37.210 38.000 -0.379 0.000 1.078 48 I HN 0.620 nan 8.210 nan 0.000 0.413 49 G N 0.400 108.575 108.800 -1.041 0.000 2.356 49 G HA2 0.333 4.292 3.960 -0.002 0.000 0.281 49 G HA3 0.333 4.292 3.960 -0.002 0.000 0.281 49 G C -1.760 172.591 174.900 -0.916 0.000 1.246 49 G CA -0.499 43.873 45.100 -1.213 0.000 0.889 49 G HN 0.222 nan 8.290 nan 0.000 0.486 50 K N -1.322 118.731 120.400 -0.578 0.000 2.575 50 K HA 0.776 5.094 4.320 -0.002 0.000 0.279 50 K C -1.807 174.710 176.600 -0.137 0.000 0.969 50 K CA -0.967 55.118 56.287 -0.337 0.000 0.868 50 K CB 2.679 35.229 32.500 0.085 0.000 1.457 50 K HN 0.994 nan 8.250 nan 0.000 0.426 51 I N 2.070 122.614 120.570 -0.045 0.000 2.534 51 I HA 0.270 4.439 4.170 -0.002 0.000 0.288 51 I C -1.730 174.248 176.117 -0.233 0.000 1.077 51 I CA -1.376 59.895 61.300 -0.047 0.000 1.051 51 I CB 1.858 39.830 38.000 -0.046 0.000 1.234 51 I HN 0.714 nan 8.210 nan 0.000 0.425 52 L N 10.306 131.111 121.223 -0.696 0.000 2.282 52 L HA 0.584 4.923 4.340 -0.002 0.000 0.287 52 L C -2.381 174.158 176.870 -0.551 0.000 1.075 52 L CA -1.864 52.366 54.840 -1.017 0.000 0.839 52 L CB 0.214 41.210 42.059 -1.772 0.000 1.219 52 L HN 0.369 nan 8.230 nan 0.000 0.434 53 P HA 0.131 nan 4.420 nan 0.000 0.261 53 P C 0.777 177.954 177.300 -0.204 0.000 1.183 53 P CA 1.089 63.998 63.100 -0.319 0.000 0.761 53 P CB 0.572 31.858 31.700 -0.690 0.000 0.785 54 G N 3.237 111.979 108.800 -0.097 0.000 2.205 54 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.269 54 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.269 54 G C 1.081 175.902 174.900 -0.132 0.000 0.977 54 G CA 0.392 45.443 45.100 -0.081 0.000 0.652 54 G HN 0.739 nan 8.290 nan 0.000 0.539 55 G N -0.384 108.291 108.800 -0.209 0.000 2.986 55 G HA2 0.522 4.481 3.960 -0.002 0.000 0.213 55 G HA3 0.522 4.481 3.960 -0.002 0.000 0.213 55 G C 1.446 176.240 174.900 -0.177 0.000 1.156 55 G CA 1.308 46.270 45.100 -0.230 0.000 0.763 55 G HN 1.913 nan 8.290 nan 0.000 0.547 56 G N -0.423 108.292 108.800 -0.141 0.000 2.314 56 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.292 56 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.292 56 G C 0.016 174.878 174.900 -0.064 0.000 1.059 56 G CA 0.567 45.624 45.100 -0.072 0.000 0.982 56 G HN 0.801 nan 8.290 nan 0.000 0.505 57 S N -0.385 115.233 115.700 -0.136 0.000 2.546 57 S HA 0.690 5.159 4.470 -0.002 0.000 0.272 57 S C -0.533 174.064 174.600 -0.004 0.000 1.140 57 S CA -0.825 57.345 58.200 -0.050 0.000 0.920 57 S CB 1.550 64.688 63.200 -0.103 0.000 1.083 57 S HN 0.454 nan 8.310 nan 0.000 0.476 58 N N 0.662 119.474 118.700 0.187 0.000 2.380 58 N HA 0.692 5.431 4.740 -0.002 0.000 0.290 58 N C -1.653 173.997 175.510 0.233 0.000 1.236 58 N CA -0.327 52.834 53.050 0.185 0.000 0.780 58 N CB 2.336 40.908 38.487 0.141 0.000 1.438 58 N HN 0.549 nan 8.380 nan 0.000 0.491 59 T N 1.446 116.032 114.554 0.054 0.000 3.395 59 T HA 0.317 4.666 4.350 -0.002 0.000 0.330 59 T C -1.556 173.085 174.700 -0.099 0.000 1.076 59 T CA -0.420 61.734 62.100 0.090 0.000 1.070 59 T CB 0.306 69.294 68.868 0.199 0.000 1.119 59 T HN 0.238 nan 8.240 nan 0.000 0.462 60 Y N 2.339 122.767 120.300 0.213 0.000 2.352 60 Y HA 0.494 5.042 4.550 -0.002 0.000 0.339 60 Y C 0.617 176.635 175.900 0.197 0.000 0.992 60 Y CA -1.190 56.998 58.100 0.146 0.000 1.100 60 Y CB 1.181 39.703 38.460 0.104 0.000 1.192 60 Y HN 0.528 nan 8.280 nan 0.000 0.458 61 N N 2.646 121.538 118.700 0.320 0.000 2.468 61 N HA -0.061 4.678 4.740 -0.002 0.000 0.265 61 N C 0.531 176.286 175.510 0.409 0.000 1.199 61 N CA 0.353 53.701 53.050 0.497 0.000 0.928 61 N CB 0.723 39.562 38.487 0.587 0.000 1.059 61 N HN 0.652 nan 8.380 nan 0.000 0.467 62 D N 3.016 123.602 120.400 0.310 0.000 2.126 62 D HA -0.274 4.365 4.640 -0.002 0.000 0.190 62 D C 1.342 177.728 176.300 0.143 0.000 1.001 62 D CA 1.591 55.708 54.000 0.196 0.000 0.841 62 D CB -0.091 40.797 40.800 0.146 0.000 0.949 62 D HN 0.775 nan 8.370 nan 0.000 0.446 63 K N -0.464 120.029 120.400 0.155 0.000 2.366 63 K HA -0.168 4.150 4.320 -0.002 0.000 0.202 63 K C 1.157 177.606 176.600 -0.252 0.000 1.045 63 K CA 1.066 57.342 56.287 -0.018 0.000 0.934 63 K CB -0.200 32.315 32.500 0.025 0.000 0.746 63 K HN 0.144 nan 8.250 nan 0.000 0.470 64 F N 0.709 120.705 119.950 0.077 0.000 2.682 64 F HA 0.246 4.771 4.527 -0.002 0.000 0.308 64 F C -0.045 175.705 175.800 -0.083 0.000 1.093 64 F CA -0.497 57.520 58.000 0.028 0.000 1.244 64 F CB 0.531 39.580 39.000 0.081 0.000 1.052 64 F HN -0.281 nan 8.300 nan 0.000 0.573 65 K N 0.547 120.960 120.400 0.022 0.000 2.416 65 K HA 0.384 4.703 4.320 -0.002 0.000 0.283 65 K C 1.113 177.619 176.600 -0.157 0.000 1.037 65 K CA 0.857 57.048 56.287 -0.160 0.000 0.995 65 K CB 0.328 32.776 32.500 -0.086 0.000 0.938 65 K HN 0.316 nan 8.250 nan 0.000 0.475 66 G N 2.302 110.973 108.800 -0.216 0.000 2.232 66 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.226 66 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.226 66 G C 0.912 175.725 174.900 -0.144 0.000 0.996 66 G CA 0.499 45.503 45.100 -0.160 0.000 0.626 66 G HN 0.558 nan 8.290 nan 0.000 0.509 67 K N 0.574 120.894 120.400 -0.132 0.000 2.403 67 K HA 0.737 5.056 4.320 -0.002 0.000 0.199 67 K C 0.913 177.455 176.600 -0.097 0.000 1.199 67 K CA 1.563 57.805 56.287 -0.076 0.000 0.924 67 K CB 0.357 32.852 32.500 -0.009 0.000 1.137 67 K HN 1.112 nan 8.250 nan 0.000 0.510 68 A N 0.064 122.795 122.820 -0.148 0.000 2.350 68 A HA 0.739 5.058 4.320 -0.002 0.000 0.324 68 A C -1.102 176.169 177.584 -0.521 0.000 1.118 68 A CA -0.509 51.350 52.037 -0.296 0.000 0.783 68 A CB 1.489 20.350 19.000 -0.232 0.000 1.236 68 A HN 0.122 nan 8.150 nan 0.000 0.457 69 T N 1.985 116.234 114.554 -0.509 0.000 2.928 69 T HA 0.584 4.933 4.350 -0.002 0.000 0.296 69 T C -1.232 173.268 174.700 -0.333 0.000 1.000 69 T CA -0.044 61.834 62.100 -0.371 0.000 0.989 69 T CB 0.357 69.091 68.868 -0.223 0.000 1.005 69 T HN 0.346 nan 8.240 nan 0.000 0.442 70 F N 2.284 122.346 119.950 0.187 0.000 2.425 70 F HA 0.754 5.280 4.527 -0.002 0.000 0.331 70 F C 1.041 176.894 175.800 0.088 0.000 1.085 70 F CA -0.835 57.195 58.000 0.049 0.000 1.028 70 F CB 1.775 40.772 39.000 -0.005 0.000 1.177 70 F HN 0.542 nan 8.300 nan 0.000 0.487 71 T N -0.625 114.125 114.554 0.327 0.000 2.923 71 T HA 0.873 5.222 4.350 -0.002 0.000 0.311 71 T C -1.283 173.633 174.700 0.360 0.000 1.183 71 T CA -0.962 61.304 62.100 0.277 0.000 1.020 71 T CB 1.716 70.715 68.868 0.218 0.000 1.165 71 T HN 0.947 nan 8.240 nan 0.000 0.482 72 A N 1.487 124.485 122.820 0.297 0.000 2.408 72 A HA 0.690 5.009 4.320 -0.002 0.000 0.295 72 A C -1.393 176.369 177.584 0.296 0.000 1.040 72 A CA -0.709 51.516 52.037 0.314 0.000 0.707 72 A CB 1.668 20.798 19.000 0.217 0.000 1.235 72 A HN 0.837 nan 8.150 nan 0.000 0.418 73 D N 2.704 123.266 120.400 0.270 0.000 2.454 73 D HA 0.355 4.994 4.640 -0.002 0.000 0.225 73 D C 1.574 177.888 176.300 0.024 0.000 1.081 73 D CA 0.535 54.633 54.000 0.162 0.000 0.864 73 D CB 1.092 42.012 40.800 0.199 0.000 1.040 73 D HN 0.552 nan 8.370 nan 0.000 0.517 74 T N 0.571 115.173 114.554 0.079 0.000 2.595 74 T HA -0.214 4.135 4.350 -0.002 0.000 0.264 74 T C 1.934 176.547 174.700 -0.145 0.000 1.058 74 T CA 1.440 63.543 62.100 0.004 0.000 1.166 74 T CB -0.625 68.286 68.868 0.072 0.000 0.863 74 T HN 0.261 nan 8.240 nan 0.000 0.415 75 S N 2.169 117.822 115.700 -0.079 0.000 2.434 75 S HA -0.232 4.237 4.470 -0.002 0.000 0.250 75 S C 2.367 176.883 174.600 -0.139 0.000 1.102 75 S CA 2.211 60.359 58.200 -0.088 0.000 1.104 75 S CB -0.774 62.399 63.200 -0.046 0.000 0.957 75 S HN 0.926 nan 8.310 nan 0.000 0.456 76 S N -0.283 115.310 115.700 -0.177 0.000 2.502 76 S HA 0.215 4.684 4.470 -0.002 0.000 0.215 76 S C 0.353 174.728 174.600 -0.376 0.000 1.009 76 S CA 0.032 58.109 58.200 -0.206 0.000 0.908 76 S CB -0.016 63.111 63.200 -0.122 0.000 0.801 76 S HN 0.346 nan 8.310 nan 0.000 0.505 77 N N 1.109 119.423 118.700 -0.644 0.000 2.771 77 N HA -0.084 4.655 4.740 -0.002 0.000 0.249 77 N C -1.320 173.590 175.510 -0.999 0.000 1.069 77 N CA 0.772 53.014 53.050 -1.347 0.000 0.688 77 N CB -1.736 36.215 38.487 -0.894 0.000 0.928 77 N HN 0.642 nan 8.380 nan 0.000 0.551 78 I N -0.171 120.012 120.570 -0.644 0.000 2.499 78 I HA 0.628 4.797 4.170 -0.002 0.000 0.288 78 I C 0.277 176.230 176.117 -0.274 0.000 1.048 78 I CA -0.855 60.210 61.300 -0.392 0.000 1.062 78 I CB 2.017 39.734 38.000 -0.471 0.000 1.238 78 I HN 0.183 nan 8.210 nan 0.000 0.426 79 A N 5.914 128.702 122.820 -0.053 0.000 2.325 79 A HA 0.877 5.196 4.320 -0.002 0.000 0.333 79 A C -1.572 176.039 177.584 0.045 0.000 1.155 79 A CA -0.265 51.848 52.037 0.127 0.000 0.814 79 A CB 0.866 20.064 19.000 0.330 0.000 1.206 79 A HN 0.599 nan 8.150 nan 0.000 0.482 80 Y N -0.283 120.245 120.300 0.380 0.000 2.576 80 Y HA 0.698 5.247 4.550 -0.002 0.000 0.346 80 Y C -0.053 175.807 175.900 -0.068 0.000 1.018 80 Y CA -0.782 57.441 58.100 0.205 0.000 1.050 80 Y CB 2.308 40.825 38.460 0.096 0.000 1.280 80 Y HN 0.648 nan 8.280 nan 0.000 0.474 81 M N 2.330 121.781 119.600 -0.249 0.000 2.204 81 M HA 0.349 4.828 4.480 -0.002 0.000 0.293 81 M C -1.644 174.458 176.300 -0.329 0.000 0.994 81 M CA -0.506 54.480 55.300 -0.525 0.000 0.925 81 M CB 1.851 33.728 32.600 -1.205 0.000 1.577 81 M HN 0.834 nan 8.290 nan 0.000 0.439 82 Q N 4.725 124.365 119.800 -0.267 0.000 2.307 82 Q HA 0.595 4.934 4.340 -0.002 0.000 0.262 82 Q C -1.829 174.021 176.000 -0.250 0.000 0.961 82 Q CA -0.577 55.091 55.803 -0.225 0.000 0.882 82 Q CB 1.447 30.084 28.738 -0.169 0.000 1.264 82 Q HN 0.745 nan 8.270 nan 0.000 0.446 83 L N 3.117 124.199 121.223 -0.235 0.000 2.282 83 L HA 0.428 4.767 4.340 -0.002 0.000 0.288 83 L C 0.301 177.084 176.870 -0.145 0.000 1.033 83 L CA -0.668 54.048 54.840 -0.206 0.000 0.807 83 L CB 1.535 43.439 42.059 -0.258 0.000 1.209 83 L HN 0.690 nan 8.230 nan 0.000 0.423 84 S N 0.920 116.546 115.700 -0.123 0.000 2.645 84 S HA 0.220 4.689 4.470 -0.002 0.000 0.266 84 S C 0.501 175.057 174.600 -0.074 0.000 1.258 84 S CA -0.662 57.479 58.200 -0.098 0.000 0.990 84 S CB 1.155 64.293 63.200 -0.103 0.000 0.967 84 S HN 0.625 nan 8.310 nan 0.000 0.556 85 S N 0.795 116.457 115.700 -0.063 0.000 3.494 85 S HA -0.145 4.323 4.470 -0.002 0.000 0.161 85 S C 0.309 174.886 174.600 -0.037 0.000 0.413 85 S CA 0.208 58.379 58.200 -0.048 0.000 1.399 85 S CB -1.904 61.267 63.200 -0.048 0.000 1.004 85 S HN 0.585 nan 8.310 nan 0.000 0.280 86 L N 2.016 123.219 121.223 -0.032 0.000 2.525 86 L HA 0.181 4.520 4.340 -0.002 0.000 0.278 86 L C 1.278 178.145 176.870 -0.005 0.000 1.218 86 L CA 0.364 55.196 54.840 -0.013 0.000 0.878 86 L CB 0.043 42.096 42.059 -0.010 0.000 1.127 86 L HN 0.677 nan 8.230 nan 0.000 0.492 87 T N -2.293 112.265 114.554 0.006 0.000 2.858 87 T HA 0.283 4.632 4.350 -0.002 0.000 0.285 87 T C 0.941 175.654 174.700 0.022 0.000 1.052 87 T CA -0.137 61.967 62.100 0.007 0.000 1.009 87 T CB 1.496 70.363 68.868 -0.003 0.000 1.241 87 T HN 0.536 nan 8.240 nan 0.000 0.542 88 S N -0.397 115.315 115.700 0.019 0.000 2.447 88 S HA -0.072 4.397 4.470 -0.002 0.000 0.233 88 S C 1.338 175.954 174.600 0.026 0.000 1.006 88 S CA 0.528 58.743 58.200 0.026 0.000 0.957 88 S CB -0.643 62.570 63.200 0.022 0.000 0.773 88 S HN 0.699 nan 8.310 nan 0.000 0.507 89 E N 1.390 121.601 120.200 0.017 0.000 2.409 89 E HA -0.051 4.298 4.350 -0.002 0.000 0.198 89 E C 0.585 177.209 176.600 0.039 0.000 1.024 89 E CA 0.632 57.035 56.400 0.005 0.000 0.861 89 E CB -0.193 29.500 29.700 -0.011 0.000 0.788 89 E HN 0.677 nan 8.360 nan 0.000 0.521 90 D N 0.248 120.700 120.400 0.086 0.000 2.360 90 D HA 0.024 4.663 4.640 -0.002 0.000 0.210 90 D C 0.075 176.513 176.300 0.229 0.000 1.047 90 D CA 0.148 54.269 54.000 0.201 0.000 0.854 90 D CB 0.349 41.249 40.800 0.168 0.000 0.936 90 D HN -0.117 nan 8.370 nan 0.000 0.514 91 S N 0.889 116.659 115.700 0.117 0.000 2.525 91 S HA 0.466 4.935 4.470 -0.002 0.000 0.285 91 S C 0.367 174.983 174.600 0.027 0.000 1.283 91 S CA -0.259 58.002 58.200 0.101 0.000 1.072 91 S CB 1.222 64.457 63.200 0.058 0.000 0.867 91 S HN 0.367 nan 8.310 nan 0.000 0.492 92 A N 2.941 125.755 122.820 -0.011 0.000 2.410 92 A HA 0.610 4.929 4.320 -0.002 0.000 0.300 92 A C -1.535 175.903 177.584 -0.243 0.000 1.077 92 A CA -0.683 51.226 52.037 -0.212 0.000 0.610 92 A CB 0.529 19.247 19.000 -0.470 0.000 1.371 92 A HN 0.550 nan 8.150 nan 0.000 0.510 93 V N 0.926 120.662 119.914 -0.297 0.000 2.398 93 V HA 0.550 4.669 4.120 -0.002 0.000 0.286 93 V C -1.265 174.554 176.094 -0.458 0.000 1.026 93 V CA -0.132 61.999 62.300 -0.281 0.000 0.868 93 V CB 0.924 32.582 31.823 -0.274 0.000 0.982 93 V HN 0.666 nan 8.190 nan 0.000 0.443 94 Y N 4.395 124.575 120.300 -0.201 0.000 2.420 94 Y HA 0.690 5.239 4.550 -0.002 0.000 0.334 94 Y C -0.477 175.333 175.900 -0.150 0.000 1.094 94 Y CA -0.505 57.581 58.100 -0.024 0.000 1.126 94 Y CB 1.734 40.268 38.460 0.124 0.000 1.217 94 Y HN 0.527 nan 8.280 nan 0.000 0.462 95 Y N 0.692 121.241 120.300 0.415 0.000 2.524 95 Y HA 0.585 5.134 4.550 -0.002 0.000 0.347 95 Y C -0.264 175.546 175.900 -0.150 0.000 1.005 95 Y CA -1.537 56.688 58.100 0.207 0.000 1.025 95 Y CB 1.513 40.163 38.460 0.316 0.000 1.275 95 Y HN 0.737 nan 8.280 nan 0.000 0.460 96 c N 0.434 118.789 118.600 -0.409 0.000 2.562 96 c HA 1.057 5.626 4.570 -0.002 0.000 0.332 96 c C -0.245 173.443 174.090 -0.669 0.000 1.201 96 c CA -0.892 54.792 56.329 -1.074 0.000 1.803 96 c CB 0.795 42.427 42.510 -1.463 0.000 2.328 96 c HN 1.118 nan 8.230 nan 0.000 0.500 97 A N 1.613 123.997 122.820 -0.726 0.000 2.577 97 A HA 0.738 5.056 4.320 -0.002 0.000 0.297 97 A C -0.788 176.518 177.584 -0.464 0.000 1.060 97 A CA -0.524 51.083 52.037 -0.717 0.000 0.697 97 A CB 1.053 19.218 19.000 -1.390 0.000 1.281 97 A HN 1.020 nan 8.150 nan 0.000 0.402 98 R N 0.798 121.107 120.500 -0.319 0.000 2.543 98 R HA 0.466 4.805 4.340 -0.002 0.000 0.277 98 R C 0.597 176.791 176.300 -0.178 0.000 1.074 98 R CA 1.150 57.096 56.100 -0.256 0.000 1.076 98 R CB 1.022 31.068 30.300 -0.423 0.000 0.993 98 R HN 1.006 nan 8.270 nan 0.000 0.459 99 G N 2.243 111.011 108.800 -0.054 0.000 3.364 99 G HA2 0.047 4.005 3.960 -0.002 0.000 0.191 99 G HA3 0.047 4.005 3.960 -0.002 0.000 0.191 99 G C -0.467 174.473 174.900 0.066 0.000 1.352 99 G CA -0.313 44.779 45.100 -0.014 0.000 0.758 99 G HN 0.642 nan 8.290 nan 0.000 0.730 100 E N 0.576 120.615 120.200 -0.269 0.000 2.521 100 E HA 0.132 4.481 4.350 -0.002 0.000 0.265 100 E C -0.611 176.251 176.600 0.436 0.000 1.291 100 E CA 0.439 56.671 56.400 -0.279 0.000 1.092 100 E CB 0.347 29.398 29.700 -1.082 0.000 0.992 100 E HN 0.506 nan 8.360 nan 0.000 0.492 101 D N -0.233 120.452 120.400 0.475 0.000 2.477 101 D HA -0.024 4.615 4.640 -0.002 0.000 0.234 101 D C 0.694 177.214 176.300 0.367 0.000 1.048 101 D CA -0.536 53.751 54.000 0.478 0.000 0.959 101 D CB 0.149 41.209 40.800 0.433 0.000 1.408 101 D HN 0.591 nan 8.370 nan 0.000 0.496 102 Y N -0.058 120.258 120.300 0.028 0.000 2.298 102 Y HA -0.175 4.374 4.550 -0.002 0.000 0.287 102 Y C 1.410 177.269 175.900 -0.069 0.000 1.164 102 Y CA 0.904 58.967 58.100 -0.063 0.000 1.229 102 Y CB -1.260 37.051 38.460 -0.248 0.000 0.977 102 Y HN 0.338 nan 8.280 nan 0.000 0.538 103 Y N 1.022 121.120 120.300 -0.337 0.000 2.509 103 Y HA 0.244 4.793 4.550 -0.002 0.000 0.293 103 Y C 2.015 177.939 175.900 0.041 0.000 1.133 103 Y CA 0.708 58.675 58.100 -0.223 0.000 1.283 103 Y CB -0.548 37.765 38.460 -0.246 0.000 1.001 103 Y HN 0.309 nan 8.280 nan 0.000 0.555 104 A N -1.173 121.798 122.820 0.252 0.000 2.869 104 A HA -0.326 3.993 4.320 -0.002 0.000 0.280 104 A C 0.612 178.367 177.584 0.285 0.000 1.458 104 A CA 1.519 53.682 52.037 0.211 0.000 0.776 104 A CB -2.438 16.666 19.000 0.173 0.000 1.028 104 A HN 0.623 nan 8.150 nan 0.000 0.547 105 Y N -2.077 118.331 120.300 0.180 0.000 2.723 105 Y HA 0.349 4.898 4.550 -0.002 0.000 0.272 105 Y C 0.793 176.835 175.900 0.237 0.000 1.142 105 Y CA 0.435 58.632 58.100 0.160 0.000 1.217 105 Y CB 0.052 38.580 38.460 0.113 0.000 1.391 105 Y HN 0.660 nan 8.280 nan 0.000 0.479 106 W N 1.816 123.163 121.300 0.077 0.000 2.303 106 W HA 0.414 5.073 4.660 -0.002 0.000 0.334 106 W C -1.661 174.925 176.519 0.112 0.000 1.197 106 W CA -0.122 57.246 57.345 0.039 0.000 1.262 106 W CB 1.231 30.789 29.460 0.163 0.000 1.153 106 W HN 0.041 nan 8.180 nan 0.000 0.596 107 Y N 4.243 124.108 120.300 -0.726 0.000 2.241 107 Y HA 0.365 4.914 4.550 -0.002 0.000 0.320 107 Y C -1.840 173.582 175.900 -0.797 0.000 1.206 107 Y CA -1.399 56.341 58.100 -0.600 0.000 1.370 107 Y CB -0.137 38.106 38.460 -0.361 0.000 1.257 107 Y HN 0.208 nan 8.280 nan 0.000 0.403 108 V N 5.863 125.461 119.914 -0.527 0.000 3.000 108 V HA 0.384 4.503 4.120 -0.002 0.000 0.300 108 V C -0.672 175.302 176.094 -0.200 0.000 1.251 108 V CA -1.103 60.920 62.300 -0.462 0.000 0.972 108 V CB 2.707 34.096 31.823 -0.722 0.000 1.065 108 V HN 0.515 nan 8.190 nan 0.000 0.431 109 L N 3.434 124.604 121.223 -0.089 0.000 2.302 109 L HA 0.371 4.710 4.340 -0.002 0.000 0.285 109 L C 0.591 177.525 176.870 0.106 0.000 1.090 109 L CA -0.353 54.437 54.840 -0.083 0.000 0.866 109 L CB 0.367 42.339 42.059 -0.144 0.000 1.244 109 L HN 0.923 nan 8.230 nan 0.000 0.435 110 D N 0.965 121.344 120.400 -0.034 0.000 2.320 110 D HA -0.083 4.556 4.640 -0.002 0.000 0.228 110 D C 0.062 176.250 176.300 -0.188 0.000 0.978 110 D CA 0.712 54.630 54.000 -0.136 0.000 0.905 110 D CB -0.111 40.505 40.800 -0.308 0.000 1.051 110 D HN 0.183 nan 8.370 nan 0.000 0.471 111 Y N -0.261 120.057 120.300 0.031 0.000 2.367 111 Y HA 0.410 4.959 4.550 -0.002 0.000 0.342 111 Y C -0.438 175.419 175.900 -0.071 0.000 0.979 111 Y CA -1.022 57.088 58.100 0.017 0.000 1.161 111 Y CB 0.537 38.928 38.460 -0.115 0.000 1.155 111 Y HN -0.053 nan 8.280 nan 0.000 0.503 112 W N 1.258 122.581 121.300 0.037 0.000 2.647 112 W HA 0.694 5.353 4.660 -0.002 0.000 0.353 112 W C 0.392 176.940 176.519 0.048 0.000 1.080 112 W CA -1.093 56.247 57.345 -0.008 0.000 1.208 112 W CB 1.488 30.893 29.460 -0.092 0.000 1.396 112 W HN 0.641 nan 8.180 nan 0.000 0.573 113 G N 0.311 109.271 108.800 0.265 0.000 2.502 113 G HA2 0.346 4.305 3.960 -0.002 0.000 0.305 113 G HA3 0.346 4.305 3.960 -0.002 0.000 0.305 113 G C 0.001 175.113 174.900 0.353 0.000 1.190 113 G CA -0.559 44.679 45.100 0.230 0.000 0.933 113 G HN 0.487 nan 8.290 nan 0.000 0.503 114 Q N -0.261 119.693 119.800 0.256 0.000 2.561 114 Q HA 0.301 4.640 4.340 -0.002 0.000 0.217 114 Q C 1.235 177.415 176.000 0.301 0.000 0.980 114 Q CA 0.417 56.377 55.803 0.262 0.000 0.927 114 Q CB -0.661 28.174 28.738 0.162 0.000 0.980 114 Q HN 1.437 nan 8.270 nan 0.000 0.525 115 G N -0.544 108.418 108.800 0.270 0.000 2.728 115 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.686 115 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.686 115 G C -0.655 174.220 174.900 -0.042 0.000 1.337 115 G CA -0.347 44.661 45.100 -0.155 0.000 0.861 115 G HN 0.167 nan 8.290 nan 0.000 0.597 116 T N 1.900 116.429 114.554 -0.041 0.000 2.809 116 T HA 0.596 4.945 4.350 -0.002 0.000 0.284 116 T C 0.311 175.065 174.700 0.089 0.000 0.992 116 T CA -0.188 61.959 62.100 0.077 0.000 0.957 116 T CB 1.593 70.560 68.868 0.165 0.000 0.942 116 T HN 0.765 nan 8.240 nan 0.000 0.439 117 T N 3.444 118.039 114.554 0.069 0.000 2.727 117 T HA 0.331 4.679 4.350 -0.002 0.000 0.295 117 T C 0.198 174.968 174.700 0.116 0.000 0.915 117 T CA -0.286 61.858 62.100 0.074 0.000 1.066 117 T CB 0.128 69.025 68.868 0.048 0.000 0.891 117 T HN 0.337 nan 8.240 nan 0.000 0.516 118 V N 5.136 125.158 119.914 0.180 0.000 2.328 118 V HA 0.333 4.452 4.120 -0.002 0.000 0.278 118 V C 0.405 176.579 176.094 0.134 0.000 1.021 118 V CA -0.665 61.745 62.300 0.182 0.000 0.838 118 V CB 1.265 33.276 31.823 0.312 0.000 0.999 118 V HN 0.875 nan 8.190 nan 0.000 0.447 119 T N 4.682 119.287 114.554 0.085 0.000 2.842 119 T HA 0.370 4.719 4.350 -0.002 0.000 0.308 119 T C -0.106 174.625 174.700 0.052 0.000 1.041 119 T CA -0.332 61.806 62.100 0.063 0.000 0.964 119 T CB 1.158 70.054 68.868 0.048 0.000 0.972 119 T HN 0.321 nan 8.240 nan 0.000 0.460 120 V N 4.134 124.080 119.914 0.052 0.000 2.427 120 V HA 0.189 4.308 4.120 -0.002 0.000 0.268 120 V C 0.982 177.094 176.094 0.028 0.000 1.046 120 V CA -0.808 61.514 62.300 0.037 0.000 0.970 120 V CB 0.506 32.352 31.823 0.038 0.000 1.001 120 V HN 1.009 nan 8.190 nan 0.000 0.476 121 S N 2.888 118.601 115.700 0.022 0.000 3.024 121 S HA 0.122 4.591 4.470 -0.002 0.000 0.316 121 S C 0.911 175.520 174.600 0.015 0.000 1.197 121 S CA 0.023 58.234 58.200 0.018 0.000 1.097 121 S CB -0.031 63.178 63.200 0.015 0.000 1.471 121 S HN 0.959 nan 8.310 nan 0.000 0.543 122 S N 1.175 116.885 115.700 0.017 0.000 2.666 122 S HA 0.353 4.821 4.470 -0.002 0.000 0.239 122 S C 0.905 175.514 174.600 0.015 0.000 1.031 122 S CA -0.222 57.987 58.200 0.014 0.000 1.015 122 S CB 0.068 63.277 63.200 0.014 0.000 0.981 122 S HN 0.807 nan 8.310 nan 0.000 0.547 123 G N 1.057 109.868 108.800 0.017 0.000 2.444 123 G HA2 0.476 4.435 3.960 -0.002 0.000 0.303 123 G HA3 0.476 4.435 3.960 -0.002 0.000 0.303 123 G C 0.896 175.806 174.900 0.016 0.000 1.032 123 G CA -0.207 44.904 45.100 0.018 0.000 1.137 123 G HN 0.362 nan 8.290 nan 0.000 0.430 124 G N 1.240 110.050 108.800 0.016 0.000 2.498 124 G HA2 0.402 4.361 3.960 -0.002 0.000 0.219 124 G HA3 0.402 4.361 3.960 -0.002 0.000 0.219 124 G C 1.082 175.991 174.900 0.015 0.000 1.119 124 G CA 0.760 45.870 45.100 0.016 0.000 0.766 124 G HN 1.803 nan 8.290 nan 0.000 0.552 125 G N -2.090 106.719 108.800 0.014 0.000 2.663 125 G HA2 0.493 4.452 3.960 -0.002 0.000 0.686 125 G HA3 0.493 4.452 3.960 -0.002 0.000 0.686 125 G C 0.330 175.235 174.900 0.008 0.000 1.288 125 G CA 0.069 45.176 45.100 0.011 0.000 0.836 125 G HN 2.213 nan 8.290 nan 0.000 0.584 126 G N -1.040 107.761 108.800 0.002 0.000 2.778 126 G HA2 0.420 4.379 3.960 -0.002 0.000 0.686 126 G HA3 0.420 4.379 3.960 -0.002 0.000 0.686 126 G C 0.661 175.554 174.900 -0.012 0.000 1.309 126 G CA 0.717 45.813 45.100 -0.008 0.000 0.904 126 G HN 2.607 nan 8.290 nan 0.000 0.593 202 I N 1.358 121.895 120.570 -0.055 0.000 2.598 202 I HA 0.064 4.233 4.170 -0.002 0.000 0.284 202 I C 0.974 177.078 176.117 -0.021 0.000 1.140 202 I CA 0.489 61.748 61.300 -0.069 0.000 1.420 202 I CB 0.073 38.027 38.000 -0.075 0.000 1.387 202 I HN 0.346 nan 8.210 nan 0.000 0.553 203 E N 7.169 127.363 120.200 -0.011 0.000 2.174 203 E HA 0.423 4.771 4.350 -0.002 0.000 0.282 203 E C -1.292 175.319 176.600 0.019 0.000 0.992 203 E CA -0.650 55.759 56.400 0.014 0.000 0.803 203 E CB 1.115 30.826 29.700 0.018 0.000 1.090 203 E HN 0.443 nan 8.360 nan 0.000 0.396 204 L N 4.152 125.393 121.223 0.030 0.000 2.295 204 L HA 0.316 4.655 4.340 -0.002 0.000 0.281 204 L C -0.280 176.623 176.870 0.055 0.000 1.018 204 L CA -0.663 54.194 54.840 0.027 0.000 0.841 204 L CB 1.500 43.548 42.059 -0.018 0.000 1.218 204 L HN 0.398 nan 8.230 nan 0.000 0.424 205 T N 2.562 117.152 114.554 0.061 0.000 2.747 205 T HA 0.278 4.627 4.350 -0.002 0.000 0.301 205 T C 0.085 174.838 174.700 0.090 0.000 0.952 205 T CA -0.424 61.718 62.100 0.070 0.000 0.983 205 T CB 0.601 69.504 68.868 0.058 0.000 0.930 205 T HN 0.477 nan 8.240 nan 0.000 0.494 206 Q N 2.018 121.878 119.800 0.101 0.000 2.227 206 Q HA 0.636 4.974 4.340 -0.002 0.000 0.245 206 Q C -0.103 175.959 176.000 0.103 0.000 0.926 206 Q CA -0.778 55.107 55.803 0.136 0.000 0.895 206 Q CB 1.378 30.209 28.738 0.154 0.000 1.230 206 Q HN 0.783 nan 8.270 nan 0.000 0.450 207 S N 0.466 116.231 115.700 0.108 0.000 2.563 207 S HA 0.503 4.972 4.470 -0.002 0.000 0.279 207 S C -2.859 171.778 174.600 0.062 0.000 1.155 207 S CA -1.198 57.044 58.200 0.069 0.000 0.928 207 S CB 1.859 65.093 63.200 0.057 0.000 1.107 207 S HN 0.403 nan 8.310 nan 0.000 0.462 208 P HA 0.364 nan 4.420 nan 0.000 0.277 208 P C 0.203 177.524 177.300 0.035 0.000 1.276 208 P CA -0.713 62.404 63.100 0.027 0.000 0.788 208 P CB 0.851 32.557 31.700 0.010 0.000 1.114 209 L N -1.437 119.803 121.223 0.028 0.000 2.556 209 L HA 0.163 4.502 4.340 -0.002 0.000 0.226 209 L C 1.359 178.240 176.870 0.019 0.000 1.089 209 L CA 0.540 55.396 54.840 0.026 0.000 0.864 209 L CB 0.195 42.269 42.059 0.026 0.000 1.067 209 L HN 0.389 nan 8.230 nan 0.000 0.477 210 S N 0.335 116.044 115.700 0.016 0.000 2.538 210 S HA 0.575 5.044 4.470 -0.002 0.000 0.288 210 S C -1.307 173.297 174.600 0.006 0.000 1.108 210 S CA -0.487 57.721 58.200 0.014 0.000 0.971 210 S CB 1.864 65.073 63.200 0.014 0.000 1.041 210 S HN 0.016 nan 8.310 nan 0.000 0.483 211 L N 6.551 127.776 121.223 0.004 0.000 2.454 211 L HA 0.625 4.964 4.340 -0.002 0.000 0.258 211 L C -2.687 174.177 176.870 -0.010 0.000 1.025 211 L CA -1.754 53.078 54.840 -0.014 0.000 0.901 211 L CB 1.838 43.874 42.059 -0.039 0.000 1.210 211 L HN 0.435 nan 8.230 nan 0.000 0.457 212 P HA 0.453 nan 4.420 nan 0.000 0.286 212 P C -1.046 176.246 177.300 -0.014 0.000 1.269 212 P CA -0.118 62.979 63.100 -0.005 0.000 0.787 212 P CB 1.903 33.602 31.700 -0.002 0.000 0.920 213 V N -0.092 119.815 119.914 -0.013 0.000 3.202 213 V HA 0.685 4.804 4.120 -0.002 0.000 0.306 213 V C -0.638 175.448 176.094 -0.014 0.000 1.283 213 V CA -1.012 61.275 62.300 -0.021 0.000 1.065 213 V CB 1.727 33.529 31.823 -0.036 0.000 1.079 213 V HN 0.427 nan 8.190 nan 0.000 0.448 214 S N 1.811 117.500 115.700 -0.018 0.000 2.454 214 S HA 0.684 5.153 4.470 -0.002 0.000 0.306 214 S C -0.292 174.297 174.600 -0.017 0.000 1.100 214 S CA -0.661 57.532 58.200 -0.013 0.000 1.087 214 S CB 1.198 64.389 63.200 -0.014 0.000 1.019 214 S HN 0.751 nan 8.310 nan 0.000 0.480 215 L N 3.077 124.294 121.223 -0.010 0.000 2.628 215 L HA 0.245 4.584 4.340 -0.002 0.000 0.274 215 L C 1.453 178.312 176.870 -0.019 0.000 1.209 215 L CA 0.700 55.533 54.840 -0.012 0.000 0.930 215 L CB -0.535 41.524 42.059 -0.001 0.000 1.183 215 L HN 1.147 nan 8.230 nan 0.000 0.492 216 G N 1.859 110.640 108.800 -0.031 0.000 3.288 216 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.195 216 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.195 216 G C 0.024 174.896 174.900 -0.048 0.000 1.093 216 G CA -0.538 44.541 45.100 -0.035 0.000 0.852 216 G HN 0.557 nan 8.290 nan 0.000 0.453 217 D N 1.400 121.771 120.400 -0.049 0.000 2.390 217 D HA 0.422 5.061 4.640 -0.002 0.000 0.236 217 D C 0.702 176.952 176.300 -0.084 0.000 1.189 217 D CA 0.418 54.382 54.000 -0.059 0.000 0.887 217 D CB 0.628 41.396 40.800 -0.054 0.000 1.198 217 D HN 0.659 nan 8.370 nan 0.000 0.444 218 Q N -0.303 119.445 119.800 -0.087 0.000 2.205 218 Q HA 0.606 4.945 4.340 -0.002 0.000 0.249 218 Q C -1.577 174.351 176.000 -0.121 0.000 0.948 218 Q CA -0.813 54.922 55.803 -0.112 0.000 0.895 218 Q CB 1.251 29.931 28.738 -0.095 0.000 1.249 218 Q HN 0.493 nan 8.270 nan 0.000 0.458 219 A N 1.771 124.495 122.820 -0.160 0.000 2.572 219 A HA 0.752 5.071 4.320 -0.002 0.000 0.295 219 A C -1.392 176.071 177.584 -0.201 0.000 1.072 219 A CA -0.617 51.318 52.037 -0.170 0.000 0.691 219 A CB 2.270 21.153 19.000 -0.194 0.000 1.291 219 A HN 0.672 nan 8.150 nan 0.000 0.404 220 S N -0.167 115.425 115.700 -0.180 0.000 2.595 220 S HA 0.816 5.284 4.470 -0.002 0.000 0.281 220 S C -1.045 173.446 174.600 -0.182 0.000 1.117 220 S CA -0.414 57.674 58.200 -0.188 0.000 0.873 220 S CB 1.383 64.513 63.200 -0.117 0.000 1.108 220 S HN 0.609 nan 8.310 nan 0.000 0.477 221 I N 1.355 121.801 120.570 -0.206 0.000 2.571 221 I HA 0.401 4.570 4.170 -0.002 0.000 0.289 221 I C -0.342 175.821 176.117 0.076 0.000 1.115 221 I CA -0.472 60.763 61.300 -0.108 0.000 1.045 221 I CB 2.215 40.078 38.000 -0.229 0.000 1.238 221 I HN 0.538 nan 8.210 nan 0.000 0.424 222 S N 4.210 120.024 115.700 0.190 0.000 2.654 222 S HA 0.629 5.098 4.470 -0.002 0.000 0.283 222 S C -0.934 173.905 174.600 0.399 0.000 1.180 222 S CA -0.312 58.052 58.200 0.272 0.000 1.021 222 S CB 1.460 64.748 63.200 0.147 0.000 1.018 222 S HN 0.771 nan 8.310 nan 0.000 0.532 223 c N 4.942 123.765 118.600 0.373 0.000 2.716 223 c HA 0.659 5.228 4.570 -0.002 0.000 0.366 223 c C -0.811 173.424 174.090 0.240 0.000 1.073 223 c CA -0.612 55.862 56.329 0.242 0.000 1.260 223 c CB 0.418 42.933 42.510 0.008 0.000 1.755 223 c HN 1.068 nan 8.230 nan 0.000 0.475 224 R N 3.542 124.136 120.500 0.157 0.000 2.637 224 R HA 0.770 5.109 4.340 -0.002 0.000 0.291 224 R C -0.281 176.090 176.300 0.118 0.000 0.963 224 R CA 0.028 56.207 56.100 0.131 0.000 0.901 224 R CB 1.938 32.282 30.300 0.072 0.000 1.160 224 R HN 0.918 nan 8.270 nan 0.000 0.457 225 S N 1.082 116.865 115.700 0.138 0.000 2.578 225 S HA 0.178 4.647 4.470 -0.002 0.000 0.301 225 S C 0.765 175.401 174.600 0.058 0.000 1.091 225 S CA -0.540 57.720 58.200 0.101 0.000 1.032 225 S CB 1.930 65.221 63.200 0.151 0.000 1.064 225 S HN 0.688 nan 8.310 nan 0.000 0.508 226 S N 0.981 116.695 115.700 0.023 0.000 2.447 226 S HA 0.026 4.495 4.470 -0.002 0.000 0.233 226 S C 0.574 175.169 174.600 -0.008 0.000 1.006 226 S CA 0.408 58.608 58.200 0.001 0.000 0.957 226 S CB -0.476 62.712 63.200 -0.020 0.000 0.773 226 S HN 0.840 nan 8.310 nan 0.000 0.507 227 Q N 0.412 120.211 119.800 -0.001 0.000 2.416 227 Q HA 0.472 4.811 4.340 -0.002 0.000 0.281 227 Q C -1.059 174.998 176.000 0.095 0.000 1.067 227 Q CA -0.512 55.291 55.803 0.000 0.000 0.809 227 Q CB 2.269 30.930 28.738 -0.128 0.000 1.418 227 Q HN 0.243 nan 8.270 nan 0.000 0.411 228 S N 1.616 117.380 115.700 0.108 0.000 2.558 228 S HA 0.055 4.524 4.470 -0.002 0.000 0.293 228 S C 0.649 175.388 174.600 0.231 0.000 1.292 228 S CA 0.053 58.340 58.200 0.146 0.000 1.063 228 S CB 0.162 63.423 63.200 0.102 0.000 0.831 228 S HN 0.594 nan 8.310 nan 0.000 0.499 229 L N 4.999 126.368 121.223 0.244 0.000 2.653 229 L HA 0.220 4.559 4.340 -0.002 0.000 0.231 229 L C -0.325 176.579 176.870 0.056 0.000 1.153 229 L CA -0.160 54.774 54.840 0.157 0.000 0.933 229 L CB 0.306 42.419 42.059 0.091 0.000 1.175 229 L HN 0.446 nan 8.230 nan 0.000 0.473 230 V N 0.479 120.444 119.914 0.086 0.000 2.389 230 V HA 0.086 4.205 4.120 -0.002 0.000 0.264 230 V C 0.702 176.815 176.094 0.032 0.000 1.049 230 V CA -0.487 61.855 62.300 0.070 0.000 0.932 230 V CB 0.387 32.254 31.823 0.074 0.000 1.011 230 V HN 0.224 nan 8.190 nan 0.000 0.475 231 H N 3.649 122.686 119.070 -0.057 0.000 2.745 231 H HA 0.052 4.607 4.556 -0.002 0.000 0.373 231 H C 1.479 176.792 175.328 -0.025 0.000 1.226 231 H CA 0.683 56.688 56.048 -0.072 0.000 1.435 231 H CB 1.370 31.093 29.762 -0.065 0.000 1.461 231 H HN 0.742 nan 8.280 nan 0.000 0.616 232 S N 2.022 117.672 115.700 -0.083 0.000 2.365 232 S HA -0.259 4.210 4.470 -0.002 0.000 0.225 232 S C 1.393 176.113 174.600 0.199 0.000 1.039 232 S CA 1.461 59.699 58.200 0.063 0.000 1.033 232 S CB -0.484 62.714 63.200 -0.003 0.000 0.887 232 S HN 0.844 nan 8.310 nan 0.000 0.447 233 N N 1.479 120.409 118.700 0.383 0.000 2.567 233 N HA 0.133 4.871 4.740 -0.002 0.000 0.195 233 N C 1.293 176.858 175.510 0.092 0.000 1.242 233 N CA 0.572 53.712 53.050 0.150 0.000 0.884 233 N CB -0.152 38.350 38.487 0.026 0.000 1.007 233 N HN 0.610 nan 8.380 nan 0.000 0.450 234 G N 0.577 109.444 108.800 0.111 0.000 2.363 234 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.238 234 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.238 234 G C 0.078 175.022 174.900 0.073 0.000 1.062 234 G CA 0.090 45.236 45.100 0.076 0.000 0.629 234 G HN 0.495 nan 8.290 nan 0.000 0.514 235 N N 1.163 119.902 118.700 0.065 0.000 2.453 235 N HA 0.503 5.242 4.740 -0.002 0.000 0.253 235 N C -0.201 175.351 175.510 0.070 0.000 1.252 235 N CA 1.105 54.186 53.050 0.053 0.000 0.917 235 N CB 0.717 39.211 38.487 0.012 0.000 1.117 235 N HN 0.207 nan 8.380 nan 0.000 0.442 236 T N 0.724 115.309 114.554 0.053 0.000 2.842 236 T HA 0.248 4.597 4.350 -0.002 0.000 0.308 236 T C -0.361 174.307 174.700 -0.054 0.000 1.041 236 T CA -0.661 61.453 62.100 0.023 0.000 0.964 236 T CB 0.445 69.362 68.868 0.083 0.000 0.972 236 T HN 0.265 nan 8.240 nan 0.000 0.460 237 S N 3.657 119.297 115.700 -0.099 0.000 4.120 237 S HA 0.261 4.730 4.470 -0.002 0.000 0.196 237 S C -0.059 174.161 174.600 -0.633 0.000 1.447 237 S CA -0.577 57.543 58.200 -0.134 0.000 0.939 237 S CB -0.652 62.562 63.200 0.023 0.000 1.496 237 S HN 0.541 nan 8.310 nan 0.000 0.460 238 L N 3.155 123.893 121.223 -0.809 0.000 2.305 238 L HA 0.594 4.933 4.340 -0.002 0.000 0.284 238 L C -0.740 175.497 176.870 -1.054 0.000 1.013 238 L CA -0.279 53.906 54.840 -1.091 0.000 0.819 238 L CB 0.860 42.158 42.059 -1.268 0.000 1.227 238 L HN 0.474 nan 8.230 nan 0.000 0.417 239 H N 1.646 120.487 119.070 -0.382 0.000 2.907 239 H HA 0.645 5.200 4.556 -0.002 0.000 0.361 239 H C -1.781 173.342 175.328 -0.342 0.000 1.194 239 H CA -0.808 55.099 56.048 -0.235 0.000 1.152 239 H CB 1.069 30.736 29.762 -0.158 0.000 1.867 239 H HN 0.501 nan 8.280 nan 0.000 0.561 240 W N 0.506 121.744 121.300 -0.104 0.000 2.785 240 W HA 0.551 5.210 4.660 -0.002 0.000 0.333 240 W C -1.338 175.036 176.519 -0.242 0.000 1.062 240 W CA -0.542 56.801 57.345 -0.003 0.000 1.233 240 W CB 1.255 30.783 29.460 0.115 0.000 1.413 240 W HN 0.436 nan 8.180 nan 0.000 0.489 241 Y N 2.000 122.583 120.300 0.471 0.000 2.630 241 Y HA 0.713 5.262 4.550 -0.002 0.000 0.337 241 Y C -0.624 175.374 175.900 0.163 0.000 1.051 241 Y CA -1.467 56.799 58.100 0.276 0.000 1.121 241 Y CB 1.695 40.332 38.460 0.295 0.000 1.299 241 Y HN 0.168 nan 8.280 nan 0.000 0.498 242 L N 2.560 123.856 121.223 0.121 0.000 2.406 242 L HA 0.568 4.907 4.340 -0.002 0.000 0.272 242 L C -1.501 175.363 176.870 -0.010 0.000 0.980 242 L CA -1.079 53.638 54.840 -0.204 0.000 0.831 242 L CB 1.318 43.127 42.059 -0.417 0.000 1.253 242 L HN 0.391 nan 8.230 nan 0.000 0.406 243 K N 4.369 124.793 120.400 0.040 0.000 2.293 243 K HA 0.481 4.800 4.320 -0.002 0.000 0.267 243 K C -1.066 175.558 176.600 0.039 0.000 1.010 243 K CA -0.400 55.944 56.287 0.094 0.000 0.875 243 K CB 1.236 33.884 32.500 0.246 0.000 1.106 243 K HN 0.688 nan 8.250 nan 0.000 0.450 244 K N 3.388 123.801 120.400 0.023 0.000 2.259 244 K HA 0.414 4.733 4.320 -0.002 0.000 0.252 244 K C -2.534 174.080 176.600 0.023 0.000 0.936 244 K CA -2.140 54.160 56.287 0.022 0.000 0.810 244 K CB 1.427 33.937 32.500 0.017 0.000 1.143 244 K HN 0.223 nan 8.250 nan 0.000 0.427 245 P HA -0.097 nan 4.420 nan 0.000 0.259 245 P C 0.178 177.484 177.300 0.011 0.000 1.163 245 P CA 0.962 64.074 63.100 0.019 0.000 0.760 245 P CB 0.266 31.979 31.700 0.021 0.000 0.762 246 G N 2.306 111.108 108.800 0.003 0.000 2.356 246 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.296 246 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.296 246 G C -0.350 174.549 174.900 -0.002 0.000 1.022 246 G CA -0.062 45.036 45.100 -0.002 0.000 0.961 246 G HN 0.628 nan 8.290 nan 0.000 0.510 247 Q N -0.649 119.149 119.800 -0.003 0.000 2.320 247 Q HA 0.488 4.826 4.340 -0.002 0.000 0.272 247 Q C -0.130 175.865 176.000 -0.008 0.000 1.023 247 Q CA -0.732 55.070 55.803 -0.001 0.000 0.855 247 Q CB 1.744 30.486 28.738 0.008 0.000 1.367 247 Q HN 0.255 nan 8.270 nan 0.000 0.406 248 S N 2.771 118.463 115.700 -0.012 0.000 2.558 248 S HA 0.091 4.559 4.470 -0.002 0.000 0.287 248 S C -2.251 172.346 174.600 -0.004 0.000 1.321 248 S CA -0.624 57.563 58.200 -0.022 0.000 1.048 248 S CB -0.326 62.862 63.200 -0.019 0.000 0.844 248 S HN 0.337 nan 8.310 nan 0.000 0.512 249 P HA 0.135 nan 4.420 nan 0.000 0.265 249 P C -0.858 176.519 177.300 0.128 0.000 1.193 249 P CA 0.025 63.152 63.100 0.045 0.000 0.765 249 P CB 0.211 31.879 31.700 -0.053 0.000 0.823 250 K N 3.147 123.631 120.400 0.141 0.000 2.334 250 K HA 0.311 4.629 4.320 -0.002 0.000 0.265 250 K C -0.268 176.373 176.600 0.067 0.000 1.039 250 K CA -0.898 55.440 56.287 0.085 0.000 0.920 250 K CB 0.506 33.015 32.500 0.015 0.000 1.160 250 K HN 0.292 nan 8.250 nan 0.000 0.451 251 L N 4.178 125.390 121.223 -0.017 0.000 2.615 251 L HA -0.102 4.237 4.340 -0.002 0.000 0.284 251 L C -0.001 176.736 176.870 -0.221 0.000 1.237 251 L CA 1.019 55.630 54.840 -0.381 0.000 0.905 251 L CB 0.110 41.748 42.059 -0.702 0.000 1.149 251 L HN 0.774 nan 8.230 nan 0.000 0.499 252 L N 4.836 125.972 121.223 -0.144 0.000 2.641 252 L HA 0.373 4.712 4.340 -0.002 0.000 0.207 252 L C -0.122 176.836 176.870 0.146 0.000 1.049 252 L CA -0.152 54.677 54.840 -0.019 0.000 0.866 252 L CB 0.202 42.166 42.059 -0.158 0.000 1.264 252 L HN 0.435 nan 8.230 nan 0.000 0.483 253 I N -0.534 120.148 120.570 0.187 0.000 2.686 253 I HA 0.317 4.486 4.170 -0.002 0.000 0.295 253 I C -1.118 175.170 176.117 0.286 0.000 1.114 253 I CA -0.618 60.823 61.300 0.235 0.000 1.038 253 I CB 2.186 40.343 38.000 0.262 0.000 1.238 253 I HN -0.011 nan 8.210 nan 0.000 0.420 254 Y N 2.540 122.954 120.300 0.190 0.000 2.602 254 Y HA 0.583 5.132 4.550 -0.002 0.000 0.342 254 Y C 0.200 176.232 175.900 0.221 0.000 1.029 254 Y CA -1.863 56.385 58.100 0.247 0.000 1.080 254 Y CB 1.055 39.609 38.460 0.156 0.000 1.284 254 Y HN 0.519 nan 8.280 nan 0.000 0.485 255 K N 1.403 122.050 120.400 0.412 0.000 2.938 255 K HA -0.270 4.049 4.320 -0.002 0.000 0.250 255 K C 0.181 176.782 176.600 0.000 0.000 0.939 255 K CA 1.011 57.379 56.287 0.134 0.000 0.694 255 K CB -1.823 30.805 32.500 0.213 0.000 1.267 255 K HN 0.916 nan 8.250 nan 0.000 0.483 256 V N -4.563 115.341 119.914 -0.015 0.000 0.476 256 V HA -0.374 3.745 4.120 -0.002 0.000 0.092 256 V C 1.421 177.579 176.094 0.108 0.000 2.421 256 V CA 2.125 64.467 62.300 0.069 0.000 3.656 256 V CB -1.309 30.596 31.823 0.137 0.000 0.936 256 V HN 0.488 nan 8.190 nan 0.000 0.982 257 S N -1.305 114.405 115.700 0.016 0.000 2.554 257 S HA 0.185 4.654 4.470 -0.002 0.000 0.227 257 S C 0.589 175.140 174.600 -0.081 0.000 1.050 257 S CA 0.722 58.921 58.200 -0.003 0.000 0.927 257 S CB 0.802 64.003 63.200 0.002 0.000 0.859 257 S HN 0.726 nan 8.310 nan 0.000 0.494 258 T N 3.762 118.160 114.554 -0.259 0.000 2.752 258 T HA 0.293 4.642 4.350 -0.002 0.000 0.295 258 T C 0.016 174.569 174.700 -0.244 0.000 0.923 258 T CA -0.257 61.616 62.100 -0.377 0.000 1.112 258 T CB 0.678 69.052 68.868 -0.824 0.000 0.884 258 T HN 0.262 nan 8.240 nan 0.000 0.525 259 R N 2.279 122.754 120.500 -0.042 0.000 2.590 259 R HA 0.253 4.592 4.340 -0.002 0.000 0.274 259 R C -0.309 176.105 176.300 0.189 0.000 1.061 259 R CA -0.420 55.734 56.100 0.090 0.000 1.081 259 R CB 0.246 30.596 30.300 0.083 0.000 0.984 259 R HN 0.541 nan 8.270 nan 0.000 0.448 260 F N 2.728 122.762 119.950 0.140 0.000 2.399 260 F HA 0.135 4.661 4.527 -0.002 0.000 0.342 260 F C 0.318 176.188 175.800 0.117 0.000 1.106 260 F CA -0.003 58.120 58.000 0.204 0.000 1.196 260 F CB 1.217 40.308 39.000 0.153 0.000 1.163 260 F HN 0.547 nan 8.300 nan 0.000 0.547 261 S N 4.223 119.276 115.700 -1.078 0.000 2.998 261 S HA 0.301 4.770 4.470 -0.002 0.000 0.348 261 S C 1.025 175.370 174.600 -0.424 0.000 1.210 261 S CA 1.038 58.803 58.200 -0.724 0.000 1.118 261 S CB -0.953 61.745 63.200 -0.837 0.000 0.832 261 S HN 1.691 nan 8.310 nan 0.000 0.516 262 G N 2.972 111.685 108.800 -0.145 0.000 2.194 262 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.236 262 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.236 262 G C 0.081 175.012 174.900 0.051 0.000 0.987 262 G CA -0.099 44.990 45.100 -0.019 0.000 0.635 262 G HN 1.102 nan 8.290 nan 0.000 0.520 263 V N 2.505 122.465 119.914 0.077 0.000 2.508 263 V HA 0.364 4.483 4.120 -0.002 0.000 0.281 263 V C -1.321 174.862 176.094 0.148 0.000 1.041 263 V CA -1.095 61.260 62.300 0.091 0.000 1.016 263 V CB 1.080 32.957 31.823 0.090 0.000 0.984 263 V HN 0.127 nan 8.190 nan 0.000 0.478 264 P HA -0.007 nan 4.420 nan 0.000 0.261 264 P C 0.378 177.851 177.300 0.288 0.000 1.183 264 P CA 0.065 63.326 63.100 0.268 0.000 0.761 264 P CB 0.352 32.271 31.700 0.366 0.000 0.785 265 D N 4.109 124.597 120.400 0.148 0.000 2.357 265 D HA -0.227 4.412 4.640 -0.002 0.000 0.216 265 D C 1.318 177.652 176.300 0.057 0.000 0.973 265 D CA 1.112 55.169 54.000 0.097 0.000 0.912 265 D CB -0.487 40.344 40.800 0.050 0.000 0.900 265 D HN 0.506 nan 8.370 nan 0.000 0.501 266 R N -0.532 119.980 120.500 0.020 0.000 2.236 266 R HA 0.051 4.390 4.340 -0.002 0.000 0.208 266 R C 0.050 176.186 176.300 -0.274 0.000 1.036 266 R CA 0.073 56.086 56.100 -0.144 0.000 1.001 266 R CB -0.494 29.669 30.300 -0.228 0.000 0.896 266 R HN 0.058 nan 8.270 nan 0.000 0.464 267 F N 1.669 121.615 119.950 -0.007 0.000 2.375 267 F HA 0.347 4.873 4.527 -0.002 0.000 0.333 267 F C 0.387 176.166 175.800 -0.035 0.000 1.104 267 F CA -0.202 57.782 58.000 -0.026 0.000 1.149 267 F CB 1.599 40.610 39.000 0.020 0.000 1.190 267 F HN -0.001 nan 8.300 nan 0.000 0.533 268 S N -0.058 115.689 115.700 0.078 0.000 2.596 268 S HA 0.864 5.333 4.470 -0.002 0.000 0.270 268 S C -0.722 173.882 174.600 0.008 0.000 1.155 268 S CA -1.056 57.166 58.200 0.037 0.000 0.827 268 S CB 1.736 64.931 63.200 -0.009 0.000 1.130 268 S HN 0.952 nan 8.310 nan 0.000 0.467 269 G N 0.417 109.244 108.800 0.045 0.000 2.701 269 G HA2 0.700 4.659 3.960 -0.002 0.000 0.300 269 G HA3 0.700 4.659 3.960 -0.002 0.000 0.300 269 G C -0.997 173.976 174.900 0.122 0.000 1.410 269 G CA -0.633 44.526 45.100 0.099 0.000 1.014 269 G HN 1.073 nan 8.290 nan 0.000 0.509 270 S N -0.458 115.347 115.700 0.175 0.000 2.671 270 S HA 0.998 5.467 4.470 -0.002 0.000 0.277 270 S C -0.065 174.686 174.600 0.252 0.000 1.165 270 S CA -0.405 57.889 58.200 0.157 0.000 0.822 270 S CB 1.864 65.111 63.200 0.078 0.000 1.150 270 S HN 2.429 nan 8.310 nan 0.000 0.479 271 G N -0.390 108.502 108.800 0.154 0.000 2.359 271 G HA2 0.476 4.435 3.960 -0.002 0.000 0.314 271 G HA3 0.476 4.435 3.960 -0.002 0.000 0.314 271 G C -1.090 173.751 174.900 -0.099 0.000 1.364 271 G CA -0.008 45.084 45.100 -0.014 0.000 0.978 271 G HN 1.884 nan 8.290 nan 0.000 0.615 272 S N -0.842 114.578 115.700 -0.468 0.000 2.570 272 S HA 0.696 5.165 4.470 -0.002 0.000 0.286 272 S C 1.058 175.451 174.600 -0.345 0.000 1.143 272 S CA 1.085 59.159 58.200 -0.210 0.000 0.921 272 S CB 0.948 64.089 63.200 -0.097 0.000 1.108 272 S HN 2.977 nan 8.310 nan 0.000 0.456 273 G N 3.899 112.663 108.800 -0.061 0.000 3.099 273 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.331 273 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.331 273 G C 1.088 176.020 174.900 0.053 0.000 1.216 273 G CA 1.719 46.833 45.100 0.023 0.000 0.977 273 G HN 2.157 nan 8.290 nan 0.000 0.600 274 T N -1.823 112.658 114.554 -0.122 0.000 3.023 274 T HA 0.433 4.782 4.350 -0.002 0.000 0.253 274 T C 0.363 174.905 174.700 -0.265 0.000 1.038 274 T CA 1.229 63.312 62.100 -0.029 0.000 0.962 274 T CB 0.567 69.436 68.868 0.002 0.000 1.018 274 T HN 0.658 nan 8.240 nan 0.000 0.521 275 D N 0.314 120.324 120.400 -0.651 0.000 2.344 275 D HA 0.546 5.185 4.640 -0.002 0.000 0.239 275 D C -1.345 174.369 176.300 -0.978 0.000 1.064 275 D CA -0.691 52.981 54.000 -0.546 0.000 0.829 275 D CB 0.691 41.323 40.800 -0.281 0.000 1.129 275 D HN 0.171 nan 8.370 nan 0.000 0.506 276 F N 1.300 121.305 119.950 0.093 0.000 2.588 276 F HA 0.579 5.105 4.527 -0.002 0.000 0.310 276 F C 0.048 176.015 175.800 0.278 0.000 1.082 276 F CA -0.717 57.384 58.000 0.168 0.000 0.929 276 F CB 2.634 41.726 39.000 0.153 0.000 1.254 276 F HN 0.061 nan 8.300 nan 0.000 0.455 277 T N 3.428 118.244 114.554 0.437 0.000 2.916 277 T HA 0.501 4.850 4.350 -0.002 0.000 0.305 277 T C -1.616 173.124 174.700 0.067 0.000 1.119 277 T CA -0.624 61.622 62.100 0.244 0.000 1.008 277 T CB 2.029 70.942 68.868 0.075 0.000 1.129 277 T HN 0.487 nan 8.240 nan 0.000 0.480 278 L N 2.353 123.378 121.223 -0.329 0.000 2.334 278 L HA 0.710 5.049 4.340 -0.002 0.000 0.276 278 L C -0.799 175.854 176.870 -0.362 0.000 1.014 278 L CA -0.669 53.794 54.840 -0.628 0.000 0.815 278 L CB 1.593 42.812 42.059 -1.400 0.000 1.268 278 L HN 0.580 nan 8.230 nan 0.000 0.428 279 K N 5.810 126.054 120.400 -0.259 0.000 2.565 279 K HA 0.454 4.773 4.320 -0.002 0.000 0.249 279 K C -1.418 175.020 176.600 -0.269 0.000 0.958 279 K CA -0.536 55.616 56.287 -0.225 0.000 0.806 279 K CB 1.704 34.116 32.500 -0.147 0.000 1.194 279 K HN 0.564 nan 8.250 nan 0.000 0.434 280 I N 3.822 124.189 120.570 -0.339 0.000 2.328 280 I HA 0.063 4.232 4.170 -0.002 0.000 0.287 280 I C 1.523 177.467 176.117 -0.289 0.000 1.012 280 I CA -0.414 60.610 61.300 -0.460 0.000 1.195 280 I CB 1.570 39.268 38.000 -0.505 0.000 1.350 280 I HN 0.675 nan 8.210 nan 0.000 0.464 281 S N 5.567 121.120 115.700 -0.245 0.000 2.423 281 S HA -0.074 4.395 4.470 -0.002 0.000 0.231 281 S C 0.957 175.475 174.600 -0.137 0.000 1.014 281 S CA 0.522 58.627 58.200 -0.158 0.000 0.965 281 S CB 0.085 63.212 63.200 -0.122 0.000 0.785 281 S HN 0.770 nan 8.310 nan 0.000 0.495 282 R N 0.341 120.747 120.500 -0.156 0.000 2.518 282 R HA 0.480 4.819 4.340 -0.002 0.000 0.287 282 R C -2.013 174.207 176.300 -0.133 0.000 1.135 282 R CA -0.452 55.580 56.100 -0.114 0.000 0.967 282 R CB 1.772 32.023 30.300 -0.083 0.000 1.212 282 R HN 0.131 nan 8.270 nan 0.000 0.422 283 V N 4.344 124.191 119.914 -0.112 0.000 2.583 283 V HA 0.267 4.386 4.120 -0.002 0.000 0.287 283 V C 0.212 176.280 176.094 -0.044 0.000 1.051 283 V CA -0.160 62.082 62.300 -0.096 0.000 1.010 283 V CB 1.338 33.113 31.823 -0.081 0.000 0.988 283 V HN 0.709 nan 8.190 nan 0.000 0.478 284 E N 2.658 122.849 120.200 -0.015 0.000 2.235 284 E HA 0.536 4.885 4.350 -0.002 0.000 0.265 284 E C 0.908 177.539 176.600 0.052 0.000 0.940 284 E CA -0.411 56.003 56.400 0.023 0.000 0.819 284 E CB 2.082 31.809 29.700 0.046 0.000 1.206 284 E HN 0.577 nan 8.360 nan 0.000 0.409 285 A N 1.773 124.623 122.820 0.050 0.000 1.933 285 A HA -0.236 4.082 4.320 -0.002 0.000 0.218 285 A C 1.687 179.320 177.584 0.081 0.000 1.175 285 A CA 1.928 54.000 52.037 0.057 0.000 0.628 285 A CB -0.608 18.418 19.000 0.044 0.000 0.814 285 A HN 0.689 nan 8.150 nan 0.000 0.444 286 E N 0.207 120.463 120.200 0.093 0.000 2.409 286 E HA -0.126 4.223 4.350 -0.002 0.000 0.198 286 E C 0.425 177.123 176.600 0.163 0.000 1.024 286 E CA 1.039 57.505 56.400 0.110 0.000 0.861 286 E CB -0.208 29.555 29.700 0.105 0.000 0.788 286 E HN 0.514 nan 8.360 nan 0.000 0.521 287 D N 0.827 121.352 120.400 0.208 0.000 2.349 287 D HA 0.050 4.688 4.640 -0.002 0.000 0.215 287 D C 0.265 176.767 176.300 0.337 0.000 1.016 287 D CA 0.214 54.423 54.000 0.348 0.000 0.870 287 D CB 0.108 41.125 40.800 0.361 0.000 0.917 287 D HN 0.219 nan 8.370 nan 0.000 0.524 288 L N 0.721 122.068 121.223 0.207 0.000 2.410 288 L HA 0.426 4.765 4.340 -0.002 0.000 0.273 288 L C 1.228 178.186 176.870 0.146 0.000 1.144 288 L CA 0.120 55.069 54.840 0.181 0.000 0.863 288 L CB 0.837 42.961 42.059 0.109 0.000 1.140 288 L HN 0.015 nan 8.230 nan 0.000 0.463 289 G N 2.432 111.329 108.800 0.161 0.000 2.393 289 G HA2 0.395 4.354 3.960 -0.002 0.000 0.264 289 G HA3 0.395 4.354 3.960 -0.002 0.000 0.264 289 G C -1.794 173.158 174.900 0.086 0.000 1.221 289 G CA -0.527 44.614 45.100 0.068 0.000 0.912 289 G HN 0.243 nan 8.290 nan 0.000 0.483 290 V N 0.627 120.545 119.914 0.007 0.000 2.540 290 V HA 0.592 4.711 4.120 -0.002 0.000 0.302 290 V C -1.363 174.660 176.094 -0.117 0.000 1.035 290 V CA -0.650 61.644 62.300 -0.011 0.000 0.873 290 V CB 1.373 33.163 31.823 -0.055 0.000 0.992 290 V HN 0.556 nan 8.190 nan 0.000 0.428 291 Y N 4.144 124.390 120.300 -0.090 0.000 2.330 291 Y HA 0.633 5.182 4.550 -0.002 0.000 0.336 291 Y C -0.373 175.511 175.900 -0.026 0.000 1.036 291 Y CA -0.725 57.427 58.100 0.087 0.000 1.125 291 Y CB 1.392 39.949 38.460 0.162 0.000 1.194 291 Y HN 0.500 nan 8.280 nan 0.000 0.469 292 F N 2.846 123.098 119.950 0.502 0.000 2.460 292 F HA 0.419 4.945 4.527 -0.002 0.000 0.341 292 F C 0.363 176.378 175.800 0.358 0.000 1.130 292 F CA -1.232 57.018 58.000 0.418 0.000 0.962 292 F CB 0.657 39.881 39.000 0.373 0.000 1.171 292 F HN 0.592 nan 8.300 nan 0.000 0.436 293 c N 1.088 119.734 118.600 0.076 0.000 2.711 293 c HA 0.901 5.470 4.570 -0.002 0.000 0.306 293 c C 0.359 174.363 174.090 -0.144 0.000 1.479 293 c CA -0.321 55.616 56.329 -0.654 0.000 2.271 293 c CB 0.532 42.252 42.510 -1.316 0.000 2.155 293 c HN 0.966 nan 8.230 nan 0.000 0.674 294 S N -0.470 114.996 115.700 -0.389 0.000 2.615 294 S HA 0.663 5.132 4.470 -0.002 0.000 0.268 294 S C -1.617 172.578 174.600 -0.674 0.000 1.146 294 S CA -0.654 57.278 58.200 -0.446 0.000 0.818 294 S CB 1.304 64.282 63.200 -0.370 0.000 1.111 294 S HN 1.438 nan 8.310 nan 0.000 0.465 295 Q N -0.685 118.621 119.800 -0.822 0.000 2.379 295 Q HA 0.860 5.199 4.340 -0.002 0.000 0.278 295 Q C -0.871 174.738 176.000 -0.651 0.000 1.068 295 Q CA -0.725 54.684 55.803 -0.656 0.000 0.816 295 Q CB 1.657 30.160 28.738 -0.390 0.000 1.387 295 Q HN 0.461 nan 8.270 nan 0.000 0.413 296 S N 0.188 115.743 115.700 -0.240 0.000 2.666 296 S HA 0.073 4.542 4.470 -0.002 0.000 0.239 296 S C 0.799 175.410 174.600 0.019 0.000 1.031 296 S CA 0.331 58.546 58.200 0.025 0.000 1.015 296 S CB 0.414 63.745 63.200 0.218 0.000 0.981 296 S HN 0.770 nan 8.310 nan 0.000 0.547 297 T N 1.865 116.360 114.554 -0.097 0.000 2.720 297 T HA -0.054 4.295 4.350 -0.002 0.000 0.268 297 T C 0.251 174.771 174.700 -0.300 0.000 1.037 297 T CA 1.566 63.537 62.100 -0.215 0.000 1.144 297 T CB -0.166 68.388 68.868 -0.523 0.000 0.864 297 T HN 0.529 nan 8.240 nan 0.000 0.444 298 H N -1.191 117.888 119.070 0.014 0.000 2.731 298 H HA 0.619 5.174 4.556 -0.002 0.000 0.368 298 H C -0.854 174.492 175.328 0.029 0.000 1.168 298 H CA -1.047 55.006 56.048 0.009 0.000 1.181 298 H CB 1.321 31.072 29.762 -0.017 0.000 1.743 298 H HN -0.123 nan 8.280 nan 0.000 0.547 299 V N 3.360 123.372 119.914 0.163 0.000 2.439 299 V HA 0.302 4.420 4.120 -0.002 0.000 0.282 299 V C -1.704 174.444 176.094 0.090 0.000 1.039 299 V CA -1.349 61.020 62.300 0.114 0.000 0.913 299 V CB 0.819 32.693 31.823 0.084 0.000 0.983 299 V HN 0.739 nan 8.190 nan 0.000 0.460 300 P HA 0.357 nan 4.420 nan 0.000 0.280 300 P C -0.826 176.564 177.300 0.149 0.000 1.272 300 P CA -0.651 62.517 63.100 0.113 0.000 0.819 300 P CB 1.017 32.775 31.700 0.096 0.000 1.122 301 F N 2.024 121.954 119.950 -0.034 0.000 2.504 301 F HA 0.277 4.803 4.527 -0.002 0.000 0.369 301 F C 0.203 175.927 175.800 -0.128 0.000 1.082 301 F CA 0.425 58.363 58.000 -0.103 0.000 1.216 301 F CB 0.130 39.040 39.000 -0.150 0.000 1.108 301 F HN 0.325 nan 8.300 nan 0.000 0.554 302 T N 3.313 117.777 114.554 -0.150 0.000 2.908 302 T HA 0.676 5.025 4.350 -0.002 0.000 0.290 302 T C -0.712 173.842 174.700 -0.243 0.000 1.034 302 T CA -0.698 61.376 62.100 -0.044 0.000 1.010 302 T CB 1.405 70.272 68.868 -0.002 0.000 1.068 302 T HN 0.372 nan 8.240 nan 0.000 0.481 303 F N -0.006 119.936 119.950 -0.014 0.000 2.518 303 F HA 0.750 5.276 4.527 -0.002 0.000 0.338 303 F C 1.228 177.072 175.800 0.073 0.000 1.065 303 F CA -0.643 57.362 58.000 0.009 0.000 1.012 303 F CB 1.272 40.273 39.000 0.003 0.000 1.297 303 F HN 0.979 nan 8.300 nan 0.000 0.489 304 G N -0.613 108.427 108.800 0.399 0.000 2.522 304 G HA2 0.384 4.343 3.960 -0.002 0.000 0.304 304 G HA3 0.384 4.343 3.960 -0.002 0.000 0.304 304 G C 0.436 175.584 174.900 0.413 0.000 1.210 304 G CA -0.166 45.101 45.100 0.279 0.000 0.960 304 G HN 0.701 nan 8.290 nan 0.000 0.497 305 S N -1.301 114.547 115.700 0.246 0.000 2.522 305 S HA 0.406 4.875 4.470 -0.002 0.000 0.227 305 S C 1.214 175.880 174.600 0.111 0.000 0.986 305 S CA 0.685 59.023 58.200 0.229 0.000 0.929 305 S CB -0.483 62.796 63.200 0.132 0.000 0.769 305 S HN 2.376 nan 8.310 nan 0.000 0.529 306 G N -0.804 107.901 108.800 -0.158 0.000 2.587 306 G HA2 0.195 4.154 3.960 -0.002 0.000 0.686 306 G HA3 0.195 4.154 3.960 -0.002 0.000 0.686 306 G C -0.780 174.004 174.900 -0.193 0.000 1.236 306 G CA -0.572 44.157 45.100 -0.618 0.000 0.820 306 G HN 0.536 nan 8.290 nan 0.000 0.645 307 T N 1.100 115.573 114.554 -0.135 0.000 3.187 307 T HA 0.345 4.694 4.350 -0.002 0.000 0.328 307 T C -0.001 174.736 174.700 0.063 0.000 0.951 307 T CA -0.677 61.432 62.100 0.015 0.000 1.049 307 T CB 1.298 70.218 68.868 0.085 0.000 1.015 307 T HN 0.713 nan 8.240 nan 0.000 0.461 308 K N 3.684 124.107 120.400 0.038 0.000 2.294 308 K HA 0.247 4.566 4.320 -0.002 0.000 0.288 308 K C -0.186 176.461 176.600 0.079 0.000 1.072 308 K CA -0.552 55.775 56.287 0.067 0.000 0.960 308 K CB 0.096 32.620 32.500 0.039 0.000 1.043 308 K HN 0.422 nan 8.250 nan 0.000 0.455 309 L N 6.228 127.535 121.223 0.140 0.000 2.295 309 L HA 0.148 4.487 4.340 -0.002 0.000 0.288 309 L C -0.417 176.509 176.870 0.093 0.000 1.079 309 L CA 0.439 55.333 54.840 0.090 0.000 0.830 309 L CB 0.289 42.415 42.059 0.113 0.000 1.200 309 L HN 0.614 nan 8.230 nan 0.000 0.438 310 E N 3.848 124.079 120.200 0.051 0.000 2.359 310 E HA 0.395 4.744 4.350 -0.002 0.000 0.266 310 E C -1.206 175.411 176.600 0.028 0.000 0.920 310 E CA -1.250 55.178 56.400 0.045 0.000 0.788 310 E CB 1.769 31.491 29.700 0.038 0.000 1.279 310 E HN 0.376 nan 8.360 nan 0.000 0.438 311 L N 1.666 122.905 121.223 0.027 0.000 2.397 311 L HA 0.234 4.573 4.340 -0.002 0.000 0.271 311 L C 0.323 177.201 176.870 0.012 0.000 1.148 311 L CA 0.325 55.176 54.840 0.018 0.000 0.825 311 L CB 0.472 42.543 42.059 0.020 0.000 1.117 311 L HN 0.525 nan 8.230 nan 0.000 0.456 312 K N 0.000 120.403 120.400 0.005 0.000 2.780 312 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 312 K CA 0.000 56.289 56.287 0.003 0.000 0.838 312 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543