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 2qul_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNKVGMFYTY WSTEWMVDFP ATAKRIAGLG FDLMEISLGE FHNLSDAKKR DATA SEQUENCE ELKAVADDLG LTVMCCIGLK SEYDFASPDK SVRDAGTEYV KRLLDDCHLL DATA SEQUENCE GAPVFAGLTF CAWPQSPPLD MKDKRPYVDR AIESVRRVIK VAEDYGIIYA DATA SEQUENCE LEVVNRFEQW LCNDAKEAIA FADAVDSPAC KVQLDTFHMN IEETSFRDAI DATA SEQUENCE LACKGKMGHF HLGEANRLPP GEGRLPWDEI FGALKEIGYD GTIVMEPFMR DATA SEQUENCE KGGSVSRAVG VWRDMSNGAT DEEMDERARR SLQFVRDKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 N N 1.629 120.311 118.700 -0.030 0.000 2.342 2 N HA 0.394 5.530 4.740 0.660 0.000 0.293 2 N C -1.692 173.834 175.510 0.027 0.000 1.026 2 N CA -0.544 52.495 53.050 -0.019 0.000 0.857 2 N CB 2.167 40.673 38.487 0.032 0.000 1.256 2 N HN 0.307 nan 8.380 nan 0.000 0.484 3 K N 1.206 121.632 120.400 0.044 0.000 2.312 3 K HA 0.291 5.006 4.320 0.660 0.000 0.287 3 K C -0.457 176.227 176.600 0.140 0.000 1.062 3 K CA -0.316 56.017 56.287 0.077 0.000 0.934 3 K CB 1.022 33.566 32.500 0.074 0.000 1.027 3 K HN 0.214 nan 8.250 nan 0.000 0.478 4 V N 2.724 122.728 119.914 0.151 0.000 2.394 4 V HA 0.461 4.977 4.120 0.660 0.000 0.282 4 V C 0.610 176.906 176.094 0.335 0.000 1.031 4 V CA -0.601 61.834 62.300 0.225 0.000 0.881 4 V CB 1.452 33.373 31.823 0.165 0.000 0.982 4 V HN 0.966 nan 8.190 nan 0.000 0.451 5 G N 3.536 112.531 108.800 0.326 0.000 2.816 5 G HA2 0.735 5.091 3.960 0.660 0.000 0.288 5 G HA3 0.735 5.091 3.960 0.660 0.000 0.288 5 G C -1.284 173.578 174.900 -0.062 0.000 1.334 5 G CA -0.834 44.404 45.100 0.231 0.000 0.978 5 G HN 0.562 nan 8.290 nan 0.000 0.493 6 M N 0.308 119.634 119.600 -0.455 0.000 2.393 6 M HA 0.679 5.555 4.480 0.660 0.000 0.316 6 M C -1.436 174.711 176.300 -0.255 0.000 1.087 6 M CA -1.319 53.580 55.300 -0.669 0.000 0.937 6 M CB 1.627 33.398 32.600 -1.381 0.000 1.668 6 M HN 0.332 nan 8.290 nan 0.000 0.438 7 F N 5.216 124.981 119.950 -0.308 0.000 2.495 7 F HA 0.163 5.082 4.527 0.654 0.000 0.365 7 F C 0.633 176.402 175.800 -0.052 0.000 1.090 7 F CA 0.373 58.302 58.000 -0.118 0.000 1.235 7 F CB 0.630 39.490 39.000 -0.232 0.000 1.119 7 F HN 0.753 nan 8.300 nan 0.000 0.562 8 Y N 1.872 121.830 120.300 -0.569 0.000 2.465 8 Y HA -0.093 4.768 4.550 0.518 0.000 0.289 8 Y C 1.661 177.502 175.900 -0.099 0.000 1.150 8 Y CA 1.231 59.167 58.100 -0.274 0.000 1.293 8 Y CB -1.913 36.392 38.460 -0.259 0.000 0.977 8 Y HN 0.510 nan 8.280 nan 0.000 0.556 9 T N -3.449 110.737 114.554 -0.612 0.000 3.235 9 T HA 0.001 4.747 4.350 0.660 0.000 0.251 9 T C 1.340 175.926 174.700 -0.190 0.000 1.060 9 T CA -0.064 61.760 62.100 -0.460 0.000 0.949 9 T CB -1.196 67.435 68.868 -0.395 0.000 1.020 9 T HN 0.624 nan 8.240 nan 0.000 0.564 10 Y N 0.892 120.973 120.300 -0.363 0.000 2.102 10 Y HA -0.229 4.713 4.550 0.653 0.000 0.280 10 Y C 1.877 177.458 175.900 -0.530 0.000 1.178 10 Y CA 1.622 59.360 58.100 -0.602 0.000 1.146 10 Y CB -0.103 37.718 38.460 -1.064 0.000 0.968 10 Y HN 0.308 nan 8.280 nan 0.000 0.504 11 W N -0.882 120.276 121.300 -0.237 0.000 2.630 11 W HA 0.157 5.204 4.660 0.645 0.000 0.271 11 W C 1.289 177.668 176.519 -0.234 0.000 1.244 11 W CA 0.650 57.818 57.345 -0.295 0.000 1.353 11 W CB -0.752 28.599 29.460 -0.181 0.000 1.080 11 W HN -0.079 nan 8.180 nan 0.000 0.594 12 S N 0.732 116.441 115.700 0.014 0.000 2.584 12 S HA 0.174 5.040 4.470 0.660 0.000 0.273 12 S C 1.046 175.546 174.600 -0.166 0.000 1.311 12 S CA 0.199 58.347 58.200 -0.086 0.000 1.034 12 S CB 1.374 64.494 63.200 -0.133 0.000 0.939 12 S HN 0.151 nan 8.310 nan 0.000 0.513 13 T N 0.475 114.936 114.554 -0.156 0.000 3.092 13 T HA 0.389 5.135 4.350 0.660 0.000 0.258 13 T C -0.120 174.430 174.700 -0.249 0.000 1.031 13 T CA -0.384 61.600 62.100 -0.193 0.000 0.925 13 T CB 0.029 68.821 68.868 -0.126 0.000 1.036 13 T HN 0.463 nan 8.240 nan 0.000 0.544 14 E N -0.002 120.058 120.200 -0.234 0.000 2.277 14 E HA 0.325 5.070 4.350 0.660 0.000 0.266 14 E C -0.522 175.966 176.600 -0.186 0.000 0.901 14 E CA -0.878 55.413 56.400 -0.183 0.000 0.782 14 E CB 1.242 30.929 29.700 -0.021 0.000 1.228 14 E HN 0.360 nan 8.360 nan 0.000 0.424 15 W N 0.533 121.921 121.300 0.146 0.000 2.519 15 W HA 0.015 4.979 4.660 0.506 0.000 0.266 15 W C 1.056 177.777 176.519 0.337 0.000 1.253 15 W CA -0.114 57.387 57.345 0.261 0.000 1.274 15 W CB 0.187 29.846 29.460 0.332 0.000 1.114 15 W HN 0.278 nan 8.180 nan 0.000 0.596 16 M N 1.316 121.163 119.600 0.412 0.000 2.209 16 M HA 0.430 5.306 4.480 0.660 0.000 0.355 16 M C -0.332 176.047 176.300 0.131 0.000 1.171 16 M CA -1.274 54.240 55.300 0.355 0.000 1.069 16 M CB 0.514 33.297 32.600 0.304 0.000 1.622 16 M HN -0.121 nan 8.290 nan 0.000 0.459 17 V N 1.099 120.981 119.914 -0.053 0.000 3.156 17 V HA 0.656 5.172 4.120 0.660 0.000 0.310 17 V C -0.997 174.973 176.094 -0.206 0.000 1.234 17 V CA -1.023 61.155 62.300 -0.203 0.000 1.065 17 V CB 1.861 33.488 31.823 -0.328 0.000 1.088 17 V HN 0.763 nan 8.190 nan 0.000 0.451 18 D N 0.164 120.491 120.400 -0.121 0.000 2.422 18 D HA 0.307 5.343 4.640 0.660 0.000 0.227 18 D C 0.581 176.866 176.300 -0.024 0.000 1.190 18 D CA -0.146 53.853 54.000 -0.001 0.000 0.905 18 D CB 0.396 41.193 40.800 -0.005 0.000 1.034 18 D HN 0.463 nan 8.370 nan 0.000 0.507 19 F N 3.555 123.588 119.950 0.138 0.000 2.102 19 F HA -0.050 4.786 4.527 0.515 0.000 0.298 19 F C -0.559 175.289 175.800 0.081 0.000 1.105 19 F CA 0.869 58.949 58.000 0.134 0.000 1.239 19 F CB -1.302 37.807 39.000 0.181 0.000 0.991 19 F HN 0.408 nan 8.300 nan 0.000 0.474 20 P HA -0.172 nan 4.420 nan 0.000 0.216 20 P C 1.501 178.842 177.300 0.069 0.000 1.153 20 P CA 2.195 65.375 63.100 0.133 0.000 0.848 20 P CB -0.181 31.583 31.700 0.106 0.000 0.787 21 A N -1.034 121.808 122.820 0.036 0.000 1.933 21 A HA -0.171 4.545 4.320 0.660 0.000 0.218 21 A C 2.203 179.751 177.584 -0.061 0.000 1.175 21 A CA 2.335 54.356 52.037 -0.027 0.000 0.628 21 A CB -1.850 17.117 19.000 -0.054 0.000 0.814 21 A HN 0.156 nan 8.150 nan 0.000 0.444 22 T N 0.179 114.710 114.554 -0.038 0.000 2.777 22 T HA 0.051 4.797 4.350 0.660 0.000 0.266 22 T C 2.237 176.966 174.700 0.049 0.000 1.040 22 T CA 1.362 63.448 62.100 -0.024 0.000 1.141 22 T CB -0.405 68.473 68.868 0.016 0.000 0.868 22 T HN 0.584 nan 8.240 nan 0.000 0.444 23 A N 2.081 124.946 122.820 0.076 0.000 1.877 23 A HA -0.152 4.564 4.320 0.660 0.000 0.216 23 A C 2.248 179.872 177.584 0.065 0.000 1.186 23 A CA 1.640 53.728 52.037 0.085 0.000 0.620 23 A CB -0.462 18.591 19.000 0.089 0.000 0.822 23 A HN 0.467 nan 8.150 nan 0.000 0.443 24 K N -0.909 119.513 120.400 0.036 0.000 2.097 24 K HA -0.155 4.561 4.320 0.660 0.000 0.206 24 K C 2.367 178.977 176.600 0.016 0.000 1.049 24 K CA 1.531 57.831 56.287 0.022 0.000 0.933 24 K CB -0.166 32.334 32.500 -0.001 0.000 0.717 24 K HN 0.456 nan 8.250 nan 0.000 0.442 25 R N 0.809 121.289 120.500 -0.033 0.000 2.075 25 R HA -0.068 4.667 4.340 0.660 0.000 0.232 25 R C 2.159 178.539 176.300 0.133 0.000 1.126 25 R CA 1.028 57.087 56.100 -0.067 0.000 0.963 25 R CB 0.020 30.082 30.300 -0.397 0.000 0.858 25 R HN 0.070 nan 8.270 nan 0.000 0.435 26 I N 0.847 121.541 120.570 0.206 0.000 2.252 26 I HA -0.169 4.397 4.170 0.660 0.000 0.245 26 I C 2.424 178.726 176.117 0.308 0.000 1.102 26 I CA 1.395 62.879 61.300 0.306 0.000 1.385 26 I CB -1.340 36.762 38.000 0.170 0.000 1.064 26 I HN 0.263 nan 8.210 nan 0.000 0.414 27 A N 0.843 123.776 122.820 0.189 0.000 1.930 27 A HA -0.077 4.639 4.320 0.660 0.000 0.217 27 A C 2.468 180.131 177.584 0.131 0.000 1.175 27 A CA 1.691 53.820 52.037 0.153 0.000 0.627 27 A CB -1.254 17.803 19.000 0.094 0.000 0.815 27 A HN 0.425 nan 8.150 nan 0.000 0.443 28 G N -0.388 108.482 108.800 0.117 0.000 2.448 28 G HA2 -0.087 4.269 3.960 0.660 0.000 0.219 28 G HA3 -0.087 4.269 3.960 0.660 0.000 0.219 28 G C 1.346 176.307 174.900 0.101 0.000 1.127 28 G CA 0.866 46.017 45.100 0.085 0.000 0.766 28 G HN 0.454 nan 8.290 nan 0.000 0.552 29 L N 0.040 121.372 121.223 0.181 0.000 2.599 29 L HA 0.245 4.980 4.340 0.660 0.000 0.230 29 L C 2.003 178.862 176.870 -0.019 0.000 1.141 29 L CA 0.531 55.467 54.840 0.161 0.000 0.877 29 L CB 0.068 42.352 42.059 0.375 0.000 1.009 29 L HN 0.386 nan 8.230 nan 0.000 0.447 30 G N -0.756 108.044 108.800 -0.000 0.000 2.163 30 G HA2 -0.256 4.100 3.960 0.660 0.000 0.213 30 G HA3 -0.256 4.100 3.960 0.660 0.000 0.213 30 G C 0.066 174.858 174.900 -0.179 0.000 0.991 30 G CA -0.633 44.397 45.100 -0.117 0.000 0.653 30 G HN 0.124 nan 8.290 nan 0.000 0.518 31 F N 1.425 121.387 119.950 0.020 0.000 2.389 31 F HA 0.404 5.333 4.527 0.671 0.000 0.337 31 F C 1.429 177.244 175.800 0.025 0.000 1.112 31 F CA -0.042 57.970 58.000 0.019 0.000 1.192 31 F CB 0.785 39.800 39.000 0.024 0.000 1.185 31 F HN -0.023 nan 8.300 nan 0.000 0.552 32 D N 1.432 121.959 120.400 0.210 0.000 2.346 32 D HA 0.086 5.122 4.640 0.660 0.000 0.206 32 D C 0.005 176.382 176.300 0.129 0.000 1.001 32 D CA 0.729 54.805 54.000 0.127 0.000 0.871 32 D CB 0.675 41.527 40.800 0.087 0.000 0.943 32 D HN 0.205 nan 8.370 nan 0.000 0.518 33 L N -0.069 121.258 121.223 0.172 0.000 2.465 33 L HA 0.484 5.220 4.340 0.660 0.000 0.257 33 L C -1.880 175.037 176.870 0.079 0.000 0.988 33 L CA -0.714 54.195 54.840 0.115 0.000 0.827 33 L CB 2.926 45.058 42.059 0.122 0.000 1.397 33 L HN -0.222 nan 8.230 nan 0.000 0.410 34 M N 3.212 122.832 119.600 0.035 0.000 2.263 34 M HA 0.476 5.352 4.480 0.660 0.000 0.295 34 M C -1.584 174.700 176.300 -0.028 0.000 1.028 34 M CA -0.372 54.924 55.300 -0.006 0.000 0.921 34 M CB 1.681 34.287 32.600 0.010 0.000 1.601 34 M HN 0.781 nan 8.290 nan 0.000 0.440 35 E N 6.357 126.539 120.200 -0.029 0.000 2.134 35 E HA 0.561 5.307 4.350 0.660 0.000 0.278 35 E C -1.362 175.075 176.600 -0.272 0.000 0.959 35 E CA -0.695 55.677 56.400 -0.046 0.000 0.783 35 E CB 1.092 30.916 29.700 0.207 0.000 1.095 35 E HN 0.749 nan 8.360 nan 0.000 0.399 36 I N 0.886 121.242 120.570 -0.356 0.000 2.603 36 I HA 0.522 5.088 4.170 0.660 0.000 0.300 36 I C -0.154 175.685 176.117 -0.463 0.000 1.017 36 I CA -0.961 59.888 61.300 -0.752 0.000 1.098 36 I CB 2.046 39.609 38.000 -0.729 0.000 1.279 36 I HN 0.325 nan 8.210 nan 0.000 0.437 37 S N 4.111 119.557 115.700 -0.424 0.000 2.565 37 S HA 0.459 5.325 4.470 0.660 0.000 0.274 37 S C 0.533 175.142 174.600 0.014 0.000 1.309 37 S CA -0.666 57.577 58.200 0.072 0.000 1.043 37 S CB 0.884 64.353 63.200 0.448 0.000 0.939 37 S HN 0.727 nan 8.310 nan 0.000 0.504 38 L N 4.381 125.655 121.223 0.086 0.000 2.607 38 L HA 0.255 4.991 4.340 0.660 0.000 0.228 38 L C 2.409 179.440 176.870 0.268 0.000 1.123 38 L CA 0.268 55.211 54.840 0.171 0.000 0.890 38 L CB -0.737 41.400 42.059 0.129 0.000 1.103 38 L HN 0.942 nan 8.230 nan 0.000 0.468 39 G N 0.640 109.577 108.800 0.229 0.000 2.586 39 G HA2 -0.266 4.090 3.960 0.660 0.000 0.218 39 G HA3 -0.266 4.090 3.960 0.660 0.000 0.218 39 G C 1.402 176.482 174.900 0.299 0.000 1.216 39 G CA 0.841 46.086 45.100 0.242 0.000 0.786 39 G HN 0.413 nan 8.290 nan 0.000 0.583 40 E N -0.715 119.685 120.200 0.333 0.000 2.216 40 E HA 0.082 4.828 4.350 0.660 0.000 0.192 40 E C 2.103 178.887 176.600 0.307 0.000 0.973 40 E CA -0.130 56.471 56.400 0.335 0.000 0.851 40 E CB -0.087 29.855 29.700 0.403 0.000 0.804 40 E HN 0.425 nan 8.360 nan 0.000 0.477 41 F N 1.882 121.932 119.950 0.168 0.000 2.161 41 F HA -0.252 4.624 4.527 0.582 0.000 0.300 41 F C 2.315 178.093 175.800 -0.037 0.000 1.089 41 F CA 1.860 59.816 58.000 -0.073 0.000 1.282 41 F CB -0.167 38.625 39.000 -0.346 0.000 1.010 41 F HN 0.064 nan 8.300 nan 0.000 0.485 42 H N 0.263 119.379 119.070 0.075 0.000 2.457 42 H HA -0.111 4.828 4.556 0.639 0.000 0.297 42 H C 1.549 176.830 175.328 -0.079 0.000 1.092 42 H CA 2.041 58.082 56.048 -0.011 0.000 1.309 42 H CB -0.411 29.407 29.762 0.093 0.000 1.382 42 H HN 0.178 nan 8.280 nan 0.000 0.535 43 N N 0.155 118.798 118.700 -0.096 0.000 2.398 43 N HA 0.044 5.180 4.740 0.660 0.000 0.188 43 N C -0.137 175.270 175.510 -0.171 0.000 1.122 43 N CA 0.081 53.056 53.050 -0.126 0.000 0.866 43 N CB 0.316 38.823 38.487 0.033 0.000 0.970 43 N HN 0.330 nan 8.380 nan 0.000 0.462 44 L N 0.803 121.854 121.223 -0.286 0.000 2.466 44 L HA 0.135 4.871 4.340 0.660 0.000 0.257 44 L C 1.093 177.790 176.870 -0.289 0.000 1.189 44 L CA -0.486 54.186 54.840 -0.280 0.000 0.813 44 L CB 0.453 42.254 42.059 -0.430 0.000 1.118 44 L HN 0.079 nan 8.230 nan 0.000 0.471 45 S N -0.626 114.956 115.700 -0.197 0.000 2.579 45 S HA -0.002 4.864 4.470 0.660 0.000 0.275 45 S C 0.564 175.049 174.600 -0.190 0.000 1.345 45 S CA -0.698 57.406 58.200 -0.159 0.000 1.031 45 S CB 0.852 63.994 63.200 -0.096 0.000 0.892 45 S HN 0.569 nan 8.310 nan 0.000 0.529 46 D N 1.836 122.148 120.400 -0.147 0.000 2.182 46 D HA -0.071 4.965 4.640 0.660 0.000 0.201 46 D C 2.184 178.423 176.300 -0.101 0.000 0.986 46 D CA 1.698 55.621 54.000 -0.129 0.000 0.847 46 D CB -0.827 39.922 40.800 -0.085 0.000 0.942 46 D HN 0.729 nan 8.370 nan 0.000 0.467 47 A N 1.095 123.867 122.820 -0.080 0.000 1.902 47 A HA -0.211 4.505 4.320 0.660 0.000 0.217 47 A C 2.069 179.621 177.584 -0.054 0.000 1.181 47 A CA 1.427 53.432 52.037 -0.053 0.000 0.623 47 A CB -0.355 18.622 19.000 -0.038 0.000 0.818 47 A HN 0.146 nan 8.150 nan 0.000 0.443 48 K N -0.324 120.026 120.400 -0.083 0.000 2.217 48 K HA -0.075 4.641 4.320 0.660 0.000 0.202 48 K C 1.971 178.519 176.600 -0.085 0.000 1.051 48 K CA 1.286 57.530 56.287 -0.071 0.000 0.952 48 K CB -0.093 32.352 32.500 -0.090 0.000 0.736 48 K HN 0.448 nan 8.250 nan 0.000 0.453 49 K N 0.493 120.792 120.400 -0.167 0.000 2.062 49 K HA -0.063 4.653 4.320 0.660 0.000 0.205 49 K C 2.130 178.748 176.600 0.029 0.000 1.051 49 K CA 0.942 57.179 56.287 -0.083 0.000 0.941 49 K CB -0.018 32.377 32.500 -0.175 0.000 0.719 49 K HN 0.053 nan 8.250 nan 0.000 0.440 50 R N 1.019 121.509 120.500 -0.018 0.000 2.115 50 R HA -0.130 4.606 4.340 0.660 0.000 0.230 50 R C 2.276 178.581 176.300 0.007 0.000 1.111 50 R CA 1.125 57.219 56.100 -0.009 0.000 0.976 50 R CB -0.037 30.250 30.300 -0.022 0.000 0.870 50 R HN 0.332 nan 8.270 nan 0.000 0.445 51 E N 0.763 120.972 120.200 0.015 0.000 2.077 51 E HA -0.210 4.536 4.350 0.660 0.000 0.193 51 E C 1.910 178.542 176.600 0.053 0.000 0.989 51 E CA 0.913 57.331 56.400 0.031 0.000 0.800 51 E CB 0.039 29.761 29.700 0.036 0.000 0.746 51 E HN 0.111 nan 8.360 nan 0.000 0.452 52 L N 1.591 122.864 121.223 0.084 0.000 2.046 52 L HA -0.160 4.576 4.340 0.660 0.000 0.208 52 L C 2.276 179.173 176.870 0.046 0.000 1.077 52 L CA 1.912 56.812 54.840 0.100 0.000 0.747 52 L CB -0.575 41.572 42.059 0.147 0.000 0.896 52 L HN -0.031 nan 8.230 nan 0.000 0.432 53 K N 0.201 120.618 120.400 0.027 0.000 2.057 53 K HA -0.078 4.638 4.320 0.660 0.000 0.207 53 K C 2.006 178.604 176.600 -0.004 0.000 1.049 53 K CA 1.789 58.072 56.287 -0.007 0.000 0.931 53 K CB -0.750 31.735 32.500 -0.025 0.000 0.714 53 K HN 0.421 nan 8.250 nan 0.000 0.440 54 A N 0.021 122.843 122.820 0.005 0.000 1.902 54 A HA -0.098 4.617 4.320 0.660 0.000 0.217 54 A C 2.366 179.958 177.584 0.012 0.000 1.181 54 A CA 1.878 53.918 52.037 0.005 0.000 0.623 54 A CB -0.804 18.200 19.000 0.006 0.000 0.818 54 A HN 0.125 nan 8.150 nan 0.000 0.443 55 V N -0.143 119.785 119.914 0.024 0.000 2.295 55 V HA -0.241 4.275 4.120 0.660 0.000 0.246 55 V C 3.074 179.184 176.094 0.027 0.000 1.049 55 V CA 1.959 64.277 62.300 0.030 0.000 1.024 55 V CB -1.269 30.582 31.823 0.047 0.000 0.648 55 V HN 0.621 nan 8.190 nan 0.000 0.447 56 A N -0.078 122.757 122.820 0.025 0.000 1.883 56 A HA -0.273 4.443 4.320 0.660 0.000 0.217 56 A C 1.997 179.588 177.584 0.012 0.000 1.186 56 A CA 2.150 54.199 52.037 0.019 0.000 0.624 56 A CB -0.714 18.289 19.000 0.006 0.000 0.822 56 A HN 0.536 nan 8.150 nan 0.000 0.444 57 D N -0.386 120.015 120.400 0.003 0.000 2.123 57 D HA -0.158 4.878 4.640 0.660 0.000 0.196 57 D C 1.609 177.912 176.300 0.005 0.000 0.992 57 D CA 1.714 55.713 54.000 -0.001 0.000 0.833 57 D CB -0.520 40.275 40.800 -0.008 0.000 0.954 57 D HN 0.628 nan 8.370 nan 0.000 0.455 58 D N -0.317 120.088 120.400 0.008 0.000 2.178 58 D HA -0.098 4.938 4.640 0.660 0.000 0.201 58 D C 1.844 178.152 176.300 0.013 0.000 0.980 58 D CA 0.679 54.685 54.000 0.009 0.000 0.842 58 D CB -0.027 40.780 40.800 0.011 0.000 0.948 58 D HN 0.150 nan 8.370 nan 0.000 0.472 59 L N -1.055 120.179 121.223 0.018 0.000 2.509 59 L HA 0.267 5.002 4.340 0.660 0.000 0.222 59 L C 1.692 178.577 176.870 0.024 0.000 1.123 59 L CA 0.404 55.258 54.840 0.024 0.000 0.856 59 L CB -0.108 41.972 42.059 0.034 0.000 0.985 59 L HN 0.284 nan 8.230 nan 0.000 0.456 60 G N 1.271 110.082 108.800 0.019 0.000 2.160 60 G HA2 -0.301 4.055 3.960 0.660 0.000 0.251 60 G HA3 -0.301 4.055 3.960 0.660 0.000 0.251 60 G C -0.186 174.730 174.900 0.026 0.000 1.008 60 G CA 0.223 45.334 45.100 0.018 0.000 0.724 60 G HN 0.206 nan 8.290 nan 0.000 0.514 61 L N 1.601 122.842 121.223 0.030 0.000 2.275 61 L HA 0.753 5.489 4.340 0.660 0.000 0.288 61 L C 0.526 177.411 176.870 0.025 0.000 1.046 61 L CA -0.223 54.642 54.840 0.041 0.000 0.805 61 L CB 1.408 43.499 42.059 0.053 0.000 1.193 61 L HN 0.083 nan 8.230 nan 0.000 0.426 62 T N 4.326 118.897 114.554 0.028 0.000 2.889 62 T HA 0.524 5.269 4.350 0.660 0.000 0.291 62 T C -0.454 174.245 174.700 -0.002 0.000 0.995 62 T CA -0.351 61.755 62.100 0.009 0.000 1.092 62 T CB 1.239 70.117 68.868 0.017 0.000 0.954 62 T HN 0.385 nan 8.240 nan 0.000 0.506 63 V N 5.144 125.037 119.914 -0.035 0.000 2.495 63 V HA 0.599 5.115 4.120 0.660 0.000 0.298 63 V C 0.066 176.108 176.094 -0.085 0.000 1.031 63 V CA -0.869 61.389 62.300 -0.070 0.000 0.871 63 V CB 1.238 32.992 31.823 -0.115 0.000 0.988 63 V HN 0.938 nan 8.190 nan 0.000 0.432 64 M N 3.688 123.236 119.600 -0.088 0.000 2.761 64 M HA 0.900 5.776 4.480 0.660 0.000 0.305 64 M C -1.117 175.114 176.300 -0.115 0.000 1.235 64 M CA -0.309 54.936 55.300 -0.092 0.000 0.850 64 M CB 2.278 34.822 32.600 -0.094 0.000 1.744 64 M HN 0.482 nan 8.290 nan 0.000 0.480 65 C N 0.456 119.709 119.300 -0.079 0.000 2.848 65 C HA 0.975 5.831 4.460 0.660 0.000 0.317 65 C C -0.175 174.796 174.990 -0.030 0.000 1.260 65 C CA -0.676 58.310 59.018 -0.053 0.000 1.656 65 C CB 1.364 29.105 27.740 0.001 0.000 2.174 65 C HN 1.193 nan 8.230 nan 0.000 0.479 66 C N 1.289 120.576 119.300 -0.022 0.000 3.318 66 C HA 0.917 5.773 4.460 0.660 0.000 0.322 66 C C -1.265 173.675 174.990 -0.083 0.000 1.398 66 C CA -0.553 58.388 59.018 -0.130 0.000 1.339 66 C CB 1.032 28.808 27.740 0.059 0.000 1.668 66 C HN 1.052 nan 8.230 nan 0.000 0.462 67 I N 0.288 120.729 120.570 -0.215 0.000 2.984 67 I HA 0.687 5.253 4.170 0.660 0.000 0.303 67 I C -0.819 175.193 176.117 -0.175 0.000 1.381 67 I CA 0.050 61.293 61.300 -0.095 0.000 0.988 67 I CB 2.111 40.133 38.000 0.036 0.000 1.307 67 I HN 1.296 nan 8.210 nan 0.000 0.460 68 G N 6.187 114.950 108.800 -0.062 0.000 2.866 68 G HA2 0.505 4.861 3.960 0.660 0.000 0.291 68 G HA3 0.505 4.861 3.960 0.660 0.000 0.291 68 G C -0.887 174.102 174.900 0.149 0.000 1.476 68 G CA -0.431 44.672 45.100 0.005 0.000 1.048 68 G HN 0.480 nan 8.290 nan 0.000 0.542 69 L N 1.843 123.118 121.223 0.087 0.000 2.490 69 L HA 0.140 4.876 4.340 0.660 0.000 0.274 69 L C 0.912 177.873 176.870 0.152 0.000 1.201 69 L CA 0.132 55.066 54.840 0.158 0.000 0.869 69 L CB 0.561 42.666 42.059 0.076 0.000 1.123 69 L HN 0.357 nan 8.230 nan 0.000 0.484 70 K N 1.216 121.696 120.400 0.134 0.000 2.168 70 K HA 0.073 4.789 4.320 0.660 0.000 0.258 70 K C 1.089 177.674 176.600 -0.026 0.000 1.010 70 K CA -0.324 55.959 56.287 -0.006 0.000 0.929 70 K CB 1.090 33.495 32.500 -0.158 0.000 0.998 70 K HN 0.544 nan 8.250 nan 0.000 0.479 71 S N 1.569 117.242 115.700 -0.045 0.000 2.387 71 S HA -0.169 4.697 4.470 0.660 0.000 0.230 71 S C 1.491 176.071 174.600 -0.033 0.000 1.035 71 S CA 1.861 60.055 58.200 -0.010 0.000 1.014 71 S CB -0.203 62.987 63.200 -0.017 0.000 0.836 71 S HN 0.698 nan 8.310 nan 0.000 0.466 72 E N -0.560 119.526 120.200 -0.191 0.000 2.472 72 E HA -0.133 4.613 4.350 0.660 0.000 0.200 72 E C 0.376 176.909 176.600 -0.111 0.000 1.046 72 E CA 0.878 57.136 56.400 -0.238 0.000 0.871 72 E CB -0.421 29.005 29.700 -0.457 0.000 0.806 72 E HN 0.855 nan 8.360 nan 0.000 0.533 73 Y N 0.787 121.122 120.300 0.059 0.000 2.660 73 Y HA 0.177 5.114 4.550 0.646 0.000 0.254 73 Y C 0.323 176.380 175.900 0.262 0.000 1.176 73 Y CA -1.115 57.072 58.100 0.144 0.000 1.195 73 Y CB 0.655 39.169 38.460 0.089 0.000 1.190 73 Y HN -0.118 nan 8.280 nan 0.000 0.535 74 D N 0.845 121.443 120.400 0.330 0.000 2.402 74 D HA -0.097 4.939 4.640 0.660 0.000 0.268 74 D C 0.739 177.301 176.300 0.437 0.000 1.294 74 D CA 0.520 54.710 54.000 0.316 0.000 0.945 74 D CB 0.214 41.155 40.800 0.235 0.000 1.112 74 D HN 0.131 nan 8.370 nan 0.000 0.517 75 F N 2.554 122.613 119.950 0.181 0.000 2.333 75 F HA -0.085 4.842 4.527 0.666 0.000 0.300 75 F C 2.340 178.244 175.800 0.173 0.000 1.083 75 F CA 0.876 58.988 58.000 0.187 0.000 1.395 75 F CB -0.539 38.600 39.000 0.232 0.000 1.056 75 F HN 0.530 nan 8.300 nan 0.000 0.529 76 A N -1.399 121.644 122.820 0.371 0.000 2.267 76 A HA 0.105 4.821 4.320 0.660 0.000 0.213 76 A C 1.346 179.096 177.584 0.277 0.000 1.192 76 A CA 0.227 52.447 52.037 0.306 0.000 0.851 76 A CB -0.545 18.647 19.000 0.321 0.000 0.881 76 A HN 0.113 nan 8.150 nan 0.000 0.494 77 S N 1.248 117.102 115.700 0.257 0.000 2.558 77 S HA 0.136 5.002 4.470 0.660 0.000 0.293 77 S C -0.973 173.681 174.600 0.089 0.000 1.292 77 S CA -0.539 57.785 58.200 0.207 0.000 1.063 77 S CB 0.696 64.004 63.200 0.180 0.000 0.831 77 S HN 0.338 nan 8.310 nan 0.000 0.499 78 P HA 0.021 nan 4.420 nan 0.000 0.233 78 P C -0.072 177.231 177.300 0.005 0.000 1.167 78 P CA 0.318 63.395 63.100 -0.039 0.000 0.770 78 P CB -0.050 31.610 31.700 -0.067 0.000 0.837 79 D N 0.955 121.380 120.400 0.042 0.000 2.339 79 D HA 0.037 5.072 4.640 0.660 0.000 0.241 79 D C 1.267 177.592 176.300 0.040 0.000 1.183 79 D CA -0.199 53.826 54.000 0.041 0.000 0.859 79 D CB 1.162 41.995 40.800 0.056 0.000 1.067 79 D HN -0.171 nan 8.370 nan 0.000 0.484 80 K N 2.293 122.706 120.400 0.022 0.000 2.113 80 K HA -0.217 4.498 4.320 0.660 0.000 0.208 80 K C 1.779 178.397 176.600 0.029 0.000 1.047 80 K CA 2.010 58.307 56.287 0.016 0.000 0.928 80 K CB -0.028 32.474 32.500 0.004 0.000 0.716 80 K HN 0.372 nan 8.250 nan 0.000 0.446 81 S N -0.514 115.208 115.700 0.037 0.000 2.399 81 S HA -0.112 4.754 4.470 0.660 0.000 0.231 81 S C 1.973 176.619 174.600 0.077 0.000 1.022 81 S CA 1.306 59.536 58.200 0.049 0.000 0.983 81 S CB -0.535 62.692 63.200 0.045 0.000 0.803 81 S HN 0.118 nan 8.310 nan 0.000 0.480 82 V N 2.402 122.368 119.914 0.086 0.000 2.379 82 V HA -0.076 4.440 4.120 0.660 0.000 0.245 82 V C 2.937 179.128 176.094 0.162 0.000 1.044 82 V CA 1.835 64.212 62.300 0.127 0.000 1.036 82 V CB -0.746 31.151 31.823 0.122 0.000 0.664 82 V HN 0.473 nan 8.190 nan 0.000 0.453 83 R N 0.046 120.612 120.500 0.110 0.000 2.096 83 R HA -0.151 4.584 4.340 0.660 0.000 0.235 83 R C 2.035 178.344 176.300 0.016 0.000 1.127 83 R CA 1.673 57.812 56.100 0.065 0.000 0.968 83 R CB -0.484 29.814 30.300 -0.003 0.000 0.861 83 R HN 0.494 nan 8.270 nan 0.000 0.440 84 D N 0.796 121.214 120.400 0.030 0.000 2.097 84 D HA -0.105 4.931 4.640 0.660 0.000 0.195 84 D C 1.860 178.203 176.300 0.072 0.000 0.989 84 D CA 1.531 55.544 54.000 0.022 0.000 0.827 84 D CB -0.272 40.544 40.800 0.026 0.000 0.966 84 D HN 0.212 nan 8.370 nan 0.000 0.456 85 A N 0.665 123.567 122.820 0.137 0.000 1.902 85 A HA -0.039 4.677 4.320 0.660 0.000 0.217 85 A C 2.360 180.077 177.584 0.220 0.000 1.181 85 A CA 2.162 54.325 52.037 0.211 0.000 0.623 85 A CB -1.094 18.086 19.000 0.300 0.000 0.818 85 A HN 0.309 nan 8.150 nan 0.000 0.443 86 G N -0.406 108.581 108.800 0.310 0.000 2.421 86 G HA2 -0.210 4.146 3.960 0.660 0.000 0.216 86 G HA3 -0.210 4.146 3.960 0.660 0.000 0.216 86 G C 1.787 176.919 174.900 0.387 0.000 1.171 86 G CA 2.171 47.515 45.100 0.406 0.000 0.775 86 G HN 0.679 nan 8.290 nan 0.000 0.543 87 T N -0.656 113.977 114.554 0.131 0.000 2.746 87 T HA -0.067 4.679 4.350 0.660 0.000 0.267 87 T C 2.008 176.757 174.700 0.082 0.000 1.039 87 T CA 1.611 63.732 62.100 0.035 0.000 1.142 87 T CB -0.187 68.572 68.868 -0.182 0.000 0.866 87 T HN 0.190 nan 8.240 nan 0.000 0.444 88 E N 0.508 120.740 120.200 0.053 0.000 2.077 88 E HA -0.084 4.662 4.350 0.660 0.000 0.193 88 E C 1.815 178.425 176.600 0.016 0.000 0.989 88 E CA 1.174 57.594 56.400 0.034 0.000 0.800 88 E CB -0.577 29.150 29.700 0.045 0.000 0.746 88 E HN 0.803 nan 8.360 nan 0.000 0.452 89 Y N 1.219 121.411 120.300 -0.180 0.000 2.145 89 Y HA -0.243 4.687 4.550 0.634 0.000 0.286 89 Y C 2.299 178.065 175.900 -0.224 0.000 1.145 89 Y CA 1.351 59.247 58.100 -0.339 0.000 1.148 89 Y CB -0.090 37.830 38.460 -0.901 0.000 0.981 89 Y HN -0.188 nan 8.280 nan 0.000 0.507 90 V N 0.974 120.828 119.914 -0.101 0.000 2.407 90 V HA -0.316 4.200 4.120 0.660 0.000 0.248 90 V C 2.169 178.144 176.094 -0.199 0.000 1.055 90 V CA 2.252 64.482 62.300 -0.116 0.000 1.049 90 V CB -0.554 31.468 31.823 0.331 0.000 0.662 90 V HN 0.384 nan 8.190 nan 0.000 0.455 91 K N -0.453 119.898 120.400 -0.082 0.000 2.097 91 K HA -0.130 4.586 4.320 0.660 0.000 0.206 91 K C 2.381 178.914 176.600 -0.111 0.000 1.049 91 K CA 0.967 57.214 56.287 -0.066 0.000 0.933 91 K CB -0.180 32.307 32.500 -0.021 0.000 0.717 91 K HN 0.293 nan 8.250 nan 0.000 0.442 92 R N 0.861 121.256 120.500 -0.174 0.000 2.115 92 R HA -0.020 4.716 4.340 0.660 0.000 0.230 92 R C 2.253 178.390 176.300 -0.272 0.000 1.111 92 R CA 0.917 56.927 56.100 -0.150 0.000 0.976 92 R CB -0.615 29.609 30.300 -0.126 0.000 0.870 92 R HN 0.265 nan 8.270 nan 0.000 0.445 93 L N 0.414 121.319 121.223 -0.530 0.000 2.093 93 L HA -0.101 4.635 4.340 0.660 0.000 0.208 93 L C 2.393 178.996 176.870 -0.445 0.000 1.085 93 L CA 0.958 55.472 54.840 -0.543 0.000 0.755 93 L CB -0.484 41.176 42.059 -0.665 0.000 0.904 93 L HN 0.105 nan 8.230 nan 0.000 0.435 94 L N -0.426 120.524 121.223 -0.455 0.000 2.131 94 L HA -0.209 4.526 4.340 0.660 0.000 0.210 94 L C 2.152 178.947 176.870 -0.126 0.000 1.092 94 L CA 0.850 55.505 54.840 -0.308 0.000 0.759 94 L CB -0.541 41.455 42.059 -0.105 0.000 0.903 94 L HN 0.277 nan 8.230 nan 0.000 0.435 95 D N 0.010 120.392 120.400 -0.031 0.000 2.117 95 D HA -0.178 4.858 4.640 0.660 0.000 0.197 95 D C 1.762 178.028 176.300 -0.056 0.000 0.987 95 D CA 1.127 55.131 54.000 0.006 0.000 0.829 95 D CB -0.145 40.703 40.800 0.081 0.000 0.961 95 D HN 0.259 nan 8.370 nan 0.000 0.460 96 D N -0.148 120.233 120.400 -0.033 0.000 2.117 96 D HA -0.101 4.935 4.640 0.660 0.000 0.197 96 D C 2.213 178.478 176.300 -0.059 0.000 0.987 96 D CA 0.508 54.523 54.000 0.025 0.000 0.829 96 D CB -0.460 40.422 40.800 0.136 0.000 0.961 96 D HN 0.202 nan 8.370 nan 0.000 0.460 97 C N 0.125 119.345 119.300 -0.134 0.000 2.413 97 C HA -0.158 4.698 4.460 0.660 0.000 0.276 97 C C 2.580 177.459 174.990 -0.185 0.000 1.248 97 C CA 0.712 59.640 59.018 -0.150 0.000 1.742 97 C CB -1.166 26.478 27.740 -0.160 0.000 2.017 97 C HN 0.464 nan 8.230 nan 0.000 0.481 98 H N 0.521 119.332 119.070 -0.431 0.000 2.321 98 H HA -0.117 4.834 4.556 0.658 0.000 0.300 98 H C 2.028 177.188 175.328 -0.280 0.000 1.087 98 H CA 1.922 57.646 56.048 -0.540 0.000 1.319 98 H CB -0.554 28.541 29.762 -1.113 0.000 1.379 98 H HN 0.432 nan 8.280 nan 0.000 0.501 99 L N -0.231 120.824 121.223 -0.280 0.000 2.042 99 L HA -0.142 4.594 4.340 0.660 0.000 0.210 99 L C 1.724 178.477 176.870 -0.194 0.000 1.076 99 L CA 1.448 56.149 54.840 -0.231 0.000 0.749 99 L CB -0.166 41.845 42.059 -0.081 0.000 0.893 99 L HN 0.344 nan 8.230 nan 0.000 0.432 100 L N -0.228 120.903 121.223 -0.153 0.000 2.599 100 L HA 0.144 4.880 4.340 0.660 0.000 0.230 100 L C 1.434 178.220 176.870 -0.139 0.000 1.141 100 L CA 0.491 55.252 54.840 -0.131 0.000 0.877 100 L CB -0.584 41.387 42.059 -0.147 0.000 1.009 100 L HN 0.532 nan 8.230 nan 0.000 0.447 101 G N 0.732 109.424 108.800 -0.181 0.000 2.225 101 G HA2 -0.309 4.047 3.960 0.660 0.000 0.267 101 G HA3 -0.309 4.047 3.960 0.660 0.000 0.267 101 G C 0.427 175.274 174.900 -0.088 0.000 1.024 101 G CA 0.186 45.202 45.100 -0.141 0.000 0.784 101 G HN 0.522 nan 8.290 nan 0.000 0.507 102 A N 0.476 123.240 122.820 -0.093 0.000 2.488 102 A HA 0.619 5.334 4.320 0.660 0.000 0.249 102 A C 0.092 177.660 177.584 -0.027 0.000 1.083 102 A CA -0.277 51.721 52.037 -0.064 0.000 0.768 102 A CB 0.652 19.608 19.000 -0.073 0.000 1.017 102 A HN 0.228 nan 8.150 nan 0.000 0.496 103 P HA 0.077 nan 4.420 nan 0.000 0.230 103 P C -0.081 177.234 177.300 0.025 0.000 1.168 103 P CA 0.659 63.766 63.100 0.012 0.000 0.793 103 P CB 0.210 31.916 31.700 0.010 0.000 0.851 104 V N 0.543 120.454 119.914 -0.005 0.000 2.841 104 V HA 0.399 4.915 4.120 0.660 0.000 0.310 104 V C -1.124 174.974 176.094 0.007 0.000 1.090 104 V CA -0.739 61.554 62.300 -0.012 0.000 0.930 104 V CB 2.445 34.197 31.823 -0.117 0.000 1.014 104 V HN -0.105 nan 8.190 nan 0.000 0.425 105 F N 4.156 124.013 119.950 -0.155 0.000 2.403 105 F HA 0.873 5.786 4.527 0.643 0.000 0.355 105 F C 0.068 175.714 175.800 -0.257 0.000 1.119 105 F CA -0.557 57.308 58.000 -0.226 0.000 1.007 105 F CB 0.835 39.662 39.000 -0.289 0.000 1.194 105 F HN 0.698 nan 8.300 nan 0.000 0.443 106 A N 3.556 126.026 122.820 -0.583 0.000 2.443 106 A HA 1.003 5.719 4.320 0.660 0.000 0.278 106 A C 0.298 177.579 177.584 -0.505 0.000 1.252 106 A CA -0.318 51.432 52.037 -0.479 0.000 0.816 106 A CB 0.743 19.611 19.000 -0.220 0.000 1.369 106 A HN 1.951 nan 8.150 nan 0.000 0.446 107 G N -1.761 106.851 108.800 -0.313 0.000 2.451 107 G HA2 0.096 4.452 3.960 0.660 0.000 0.208 107 G HA3 0.096 4.452 3.960 0.660 0.000 0.208 107 G C -0.760 173.963 174.900 -0.295 0.000 1.248 107 G CA -0.272 44.650 45.100 -0.298 0.000 0.989 107 G HN 1.191 nan 8.290 nan 0.000 0.559 108 L N 2.652 123.644 121.223 -0.385 0.000 2.399 108 L HA 0.311 5.047 4.340 0.660 0.000 0.257 108 L C 2.156 178.779 176.870 -0.412 0.000 1.236 108 L CA 1.393 55.967 54.840 -0.443 0.000 1.144 108 L CB -0.842 40.959 42.059 -0.430 0.000 1.379 108 L HN 0.933 nan 8.230 nan 0.000 0.414 109 T N -2.709 111.673 114.554 -0.287 0.000 3.107 109 T HA 0.028 4.774 4.350 0.660 0.000 0.249 109 T C 0.868 175.494 174.700 -0.124 0.000 1.096 109 T CA -0.011 61.935 62.100 -0.257 0.000 1.012 109 T CB -0.289 68.331 68.868 -0.415 0.000 0.977 109 T HN 0.361 nan 8.240 nan 0.000 0.527 110 F N 0.220 119.977 119.950 -0.323 0.000 2.838 110 F HA 0.652 5.576 4.527 0.662 0.000 0.329 110 F C 0.073 175.785 175.800 -0.146 0.000 1.116 110 F CA -2.126 55.712 58.000 -0.269 0.000 1.155 110 F CB -0.380 38.552 39.000 -0.114 0.000 1.106 110 F HN 0.414 nan 8.300 nan 0.000 0.538 111 C N -0.435 118.455 119.300 -0.682 0.000 3.295 111 C HA 0.892 5.748 4.460 0.660 0.000 0.341 111 C C -0.146 174.703 174.990 -0.235 0.000 1.418 111 C CA -0.934 57.848 59.018 -0.392 0.000 1.240 111 C CB 0.950 28.330 27.740 -0.600 0.000 1.562 111 C HN 0.666 nan 8.230 nan 0.000 0.457 112 A N -0.025 122.769 122.820 -0.043 0.000 2.327 112 A HA 0.713 5.429 4.320 0.660 0.000 0.283 112 A C -1.175 176.483 177.584 0.124 0.000 1.127 112 A CA -0.000 52.073 52.037 0.060 0.000 0.810 112 A CB 0.340 19.403 19.000 0.104 0.000 1.066 112 A HN 1.530 nan 8.150 nan 0.000 0.492 113 W N 5.014 126.275 121.300 -0.064 0.000 2.781 113 W HA 0.609 5.646 4.660 0.628 0.000 0.333 113 W C -2.489 174.025 176.519 -0.009 0.000 1.047 113 W CA -1.800 55.517 57.345 -0.046 0.000 1.236 113 W CB 1.650 31.059 29.460 -0.085 0.000 1.394 113 W HN 0.593 nan 8.180 nan 0.000 0.466 114 P HA 0.410 nan 4.420 nan 0.000 0.281 114 P C -1.738 175.501 177.300 -0.100 0.000 1.264 114 P CA -0.323 62.483 63.100 -0.489 0.000 0.824 114 P CB 2.485 33.827 31.700 -0.597 0.000 1.092 115 Q N -0.201 119.627 119.800 0.046 0.000 2.545 115 Q HA 0.436 5.172 4.340 0.660 0.000 0.273 115 Q C -1.729 174.371 176.000 0.166 0.000 0.975 115 Q CA -0.472 55.404 55.803 0.121 0.000 0.876 115 Q CB 1.628 30.501 28.738 0.225 0.000 1.472 115 Q HN 0.450 nan 8.270 nan 0.000 0.389 116 S N 2.550 118.221 115.700 -0.049 0.000 2.600 116 S HA 0.708 5.573 4.470 0.660 0.000 0.300 116 S C -2.631 171.483 174.600 -0.809 0.000 1.087 116 S CA -1.080 56.927 58.200 -0.321 0.000 0.965 116 S CB 1.767 64.848 63.200 -0.199 0.000 1.089 116 S HN 0.509 nan 8.310 nan 0.000 0.496 117 P HA 0.271 nan 4.420 nan 0.000 0.270 117 P C -2.569 174.258 177.300 -0.788 0.000 1.223 117 P CA -0.930 61.129 63.100 -1.734 0.000 0.785 117 P CB -0.530 30.238 31.700 -1.553 0.000 0.923 118 P HA 0.116 nan 4.420 nan 0.000 0.272 118 P C 0.983 178.141 177.300 -0.236 0.000 1.223 118 P CA -0.039 62.891 63.100 -0.283 0.000 0.784 118 P CB 0.307 31.922 31.700 -0.142 0.000 0.923 119 L N 1.234 122.369 121.223 -0.147 0.000 2.089 119 L HA -0.219 4.517 4.340 0.660 0.000 0.213 119 L C 1.399 178.214 176.870 -0.091 0.000 1.079 119 L CA 1.803 56.576 54.840 -0.112 0.000 0.758 119 L CB -0.734 41.282 42.059 -0.071 0.000 0.891 119 L HN 0.513 nan 8.230 nan 0.000 0.433 120 D N -1.780 118.581 120.400 -0.065 0.000 2.336 120 D HA -0.030 5.006 4.640 0.660 0.000 0.228 120 D C 0.818 177.102 176.300 -0.026 0.000 1.120 120 D CA -0.076 53.904 54.000 -0.032 0.000 0.839 120 D CB -0.025 40.775 40.800 -0.001 0.000 0.932 120 D HN 0.037 nan 8.370 nan 0.000 0.509 121 M N 1.206 120.753 119.600 -0.088 0.000 2.194 121 M HA 0.136 5.012 4.480 0.660 0.000 0.347 121 M C 0.051 176.324 176.300 -0.045 0.000 1.439 121 M CA 0.317 55.566 55.300 -0.085 0.000 1.131 121 M CB 0.789 33.197 32.600 -0.320 0.000 1.733 121 M HN -0.123 nan 8.290 nan 0.000 0.467 122 K N 1.994 122.413 120.400 0.031 0.000 2.344 122 K HA 0.118 4.834 4.320 0.660 0.000 0.200 122 K C -0.250 176.395 176.600 0.074 0.000 1.132 122 K CA 0.176 56.485 56.287 0.036 0.000 0.935 122 K CB 0.441 32.964 32.500 0.038 0.000 1.089 122 K HN 0.529 nan 8.250 nan 0.000 0.496 123 D N 1.093 121.567 120.400 0.123 0.000 2.425 123 D HA 0.074 5.110 4.640 0.660 0.000 0.240 123 D C 0.019 176.477 176.300 0.264 0.000 1.080 123 D CA -0.429 53.664 54.000 0.155 0.000 0.836 123 D CB 1.298 42.173 40.800 0.126 0.000 1.125 123 D HN 0.098 nan 8.370 nan 0.000 0.525 124 K N 2.969 123.538 120.400 0.281 0.000 2.426 124 K HA 0.134 4.850 4.320 0.660 0.000 0.193 124 K C 1.380 178.175 176.600 0.325 0.000 1.028 124 K CA -0.135 56.401 56.287 0.414 0.000 1.047 124 K CB 0.470 33.213 32.500 0.405 0.000 0.821 124 K HN 0.169 nan 8.250 nan 0.000 0.513 125 R N 1.231 121.857 120.500 0.209 0.000 2.113 125 R HA -0.121 4.615 4.340 0.660 0.000 0.244 125 R C -0.747 175.623 176.300 0.117 0.000 1.142 125 R CA 1.967 58.144 56.100 0.128 0.000 0.953 125 R CB -1.331 29.019 30.300 0.082 0.000 0.860 125 R HN 0.278 nan 8.270 nan 0.000 0.438 126 P HA -0.156 nan 4.420 nan 0.000 0.215 126 P C 0.679 177.966 177.300 -0.022 0.000 1.153 126 P CA 1.356 64.464 63.100 0.014 0.000 0.853 126 P CB -0.052 31.623 31.700 -0.042 0.000 0.788 127 Y N -0.995 119.363 120.300 0.097 0.000 2.163 127 Y HA -0.151 4.794 4.550 0.659 0.000 0.288 127 Y C 2.412 178.332 175.900 0.035 0.000 1.136 127 Y CA 0.908 59.060 58.100 0.086 0.000 1.147 127 Y CB -1.547 36.983 38.460 0.117 0.000 0.987 127 Y HN -0.271 nan 8.280 nan 0.000 0.509 128 V N 0.284 120.301 119.914 0.172 0.000 2.332 128 V HA -0.306 4.210 4.120 0.660 0.000 0.248 128 V C 1.793 177.880 176.094 -0.012 0.000 1.055 128 V CA 2.180 64.550 62.300 0.117 0.000 1.038 128 V CB -0.588 31.288 31.823 0.087 0.000 0.651 128 V HN 0.372 nan 8.190 nan 0.000 0.450 129 D N -0.316 120.064 120.400 -0.034 0.000 2.117 129 D HA -0.130 4.906 4.640 0.660 0.000 0.197 129 D C 2.427 178.680 176.300 -0.079 0.000 0.987 129 D CA 1.127 55.068 54.000 -0.098 0.000 0.829 129 D CB -0.268 40.492 40.800 -0.066 0.000 0.961 129 D HN 0.367 nan 8.370 nan 0.000 0.460 130 R N 0.381 120.868 120.500 -0.021 0.000 2.092 130 R HA 0.011 4.747 4.340 0.660 0.000 0.231 130 R C 2.216 178.556 176.300 0.067 0.000 1.119 130 R CA 1.108 57.208 56.100 -0.001 0.000 0.970 130 R CB -0.185 30.113 30.300 -0.003 0.000 0.864 130 R HN 0.098 nan 8.270 nan 0.000 0.440 131 A N 1.063 123.986 122.820 0.172 0.000 1.930 131 A HA -0.119 4.597 4.320 0.660 0.000 0.217 131 A C 2.095 179.882 177.584 0.339 0.000 1.175 131 A CA 1.078 53.358 52.037 0.405 0.000 0.627 131 A CB -0.385 18.994 19.000 0.632 0.000 0.815 131 A HN 0.173 nan 8.150 nan 0.000 0.443 132 I N -0.351 120.142 120.570 -0.127 0.000 2.226 132 I HA -0.207 4.359 4.170 0.660 0.000 0.245 132 I C 2.379 178.418 176.117 -0.130 0.000 1.100 132 I CA 1.209 62.254 61.300 -0.426 0.000 1.374 132 I CB -0.275 37.329 38.000 -0.660 0.000 1.057 132 I HN 0.262 nan 8.210 nan 0.000 0.413 133 E N 0.490 120.629 120.200 -0.101 0.000 2.150 133 E HA -0.138 4.608 4.350 0.660 0.000 0.193 133 E C 2.377 178.924 176.600 -0.090 0.000 0.985 133 E CA 1.074 57.422 56.400 -0.087 0.000 0.814 133 E CB -0.236 29.415 29.700 -0.081 0.000 0.752 133 E HN 0.367 nan 8.360 nan 0.000 0.466 134 S N 0.468 116.115 115.700 -0.088 0.000 2.368 134 S HA -0.094 4.772 4.470 0.660 0.000 0.224 134 S C 2.244 176.711 174.600 -0.222 0.000 1.029 134 S CA 0.928 58.947 58.200 -0.303 0.000 0.988 134 S CB -0.142 62.719 63.200 -0.566 0.000 0.838 134 S HN 0.056 nan 8.310 nan 0.000 0.462 135 V N 1.965 121.955 119.914 0.126 0.000 2.343 135 V HA -0.167 4.349 4.120 0.660 0.000 0.247 135 V C 2.357 178.427 176.094 -0.040 0.000 1.051 135 V CA 1.633 64.039 62.300 0.176 0.000 1.036 135 V CB -0.618 31.373 31.823 0.280 0.000 0.654 135 V HN 0.371 nan 8.190 nan 0.000 0.451 136 R N -0.310 120.161 120.500 -0.048 0.000 2.152 136 R HA -0.095 4.641 4.340 0.660 0.000 0.232 136 R C 2.414 178.667 176.300 -0.079 0.000 1.117 136 R CA 1.098 57.154 56.100 -0.073 0.000 0.981 136 R CB -0.271 29.985 30.300 -0.073 0.000 0.870 136 R HN 0.491 nan 8.270 nan 0.000 0.451 137 R N 0.071 120.514 120.500 -0.094 0.000 2.235 137 R HA -0.046 4.690 4.340 0.660 0.000 0.213 137 R C 1.888 178.145 176.300 -0.072 0.000 1.059 137 R CA 1.236 57.280 56.100 -0.094 0.000 0.997 137 R CB 0.263 30.485 30.300 -0.130 0.000 0.884 137 R HN 0.220 nan 8.270 nan 0.000 0.462 138 V N -3.465 116.417 119.914 -0.053 0.000 3.604 138 V HA 0.129 4.645 4.120 0.660 0.000 0.277 138 V C 1.617 177.705 176.094 -0.010 0.000 1.399 138 V CA -0.018 62.283 62.300 0.002 0.000 1.034 138 V CB 0.051 31.950 31.823 0.127 0.000 0.824 138 V HN -0.018 nan 8.190 nan 0.000 0.439 139 I N 1.771 122.290 120.570 -0.086 0.000 2.335 139 I HA -0.188 4.378 4.170 0.660 0.000 0.251 139 I C 2.412 178.512 176.117 -0.028 0.000 1.129 139 I CA 2.254 63.495 61.300 -0.099 0.000 1.402 139 I CB -0.324 37.593 38.000 -0.139 0.000 1.069 139 I HN 0.431 nan 8.210 nan 0.000 0.424 140 K N -0.245 120.129 120.400 -0.044 0.000 2.147 140 K HA -0.136 4.580 4.320 0.660 0.000 0.205 140 K C 1.948 178.499 176.600 -0.082 0.000 1.049 140 K CA 1.586 57.841 56.287 -0.054 0.000 0.936 140 K CB -0.024 32.437 32.500 -0.066 0.000 0.722 140 K HN 0.278 nan 8.250 nan 0.000 0.446 141 V N 1.291 121.154 119.914 -0.085 0.000 2.343 141 V HA -0.236 4.280 4.120 0.660 0.000 0.247 141 V C 2.467 178.498 176.094 -0.104 0.000 1.051 141 V CA 1.987 64.182 62.300 -0.174 0.000 1.036 141 V CB -0.642 31.115 31.823 -0.110 0.000 0.654 141 V HN 0.505 nan 8.190 nan 0.000 0.451 142 A N -0.373 122.494 122.820 0.078 0.000 1.898 142 A HA -0.219 4.497 4.320 0.660 0.000 0.216 142 A C 2.155 179.819 177.584 0.133 0.000 1.181 142 A CA 1.745 53.899 52.037 0.194 0.000 0.620 142 A CB -0.442 18.755 19.000 0.328 0.000 0.819 142 A HN 0.625 nan 8.150 nan 0.000 0.442 143 E N 0.019 120.257 120.200 0.064 0.000 2.058 143 E HA -0.206 4.540 4.350 0.660 0.000 0.194 143 E C 1.385 177.996 176.600 0.017 0.000 0.997 143 E CA 1.314 57.738 56.400 0.041 0.000 0.801 143 E CB -0.252 29.454 29.700 0.009 0.000 0.746 143 E HN 0.518 nan 8.360 nan 0.000 0.450 144 D N -0.263 120.103 120.400 -0.057 0.000 2.219 144 D HA -0.122 4.913 4.640 0.660 0.000 0.205 144 D C 1.402 177.677 176.300 -0.042 0.000 0.970 144 D CA 1.000 54.939 54.000 -0.102 0.000 0.851 144 D CB -0.153 40.513 40.800 -0.223 0.000 0.943 144 D HN 0.350 nan 8.370 nan 0.000 0.488 145 Y N -0.085 120.197 120.300 -0.031 0.000 2.523 145 Y HA 0.135 5.082 4.550 0.661 0.000 0.279 145 Y C 1.599 177.523 175.900 0.040 0.000 1.139 145 Y CA -0.022 58.062 58.100 -0.027 0.000 1.296 145 Y CB 0.620 39.063 38.460 -0.028 0.000 1.045 145 Y HN 0.005 nan 8.280 nan 0.000 0.538 146 G N 1.382 110.295 108.800 0.188 0.000 2.198 146 G HA2 -0.254 4.102 3.960 0.660 0.000 0.257 146 G HA3 -0.254 4.102 3.960 0.660 0.000 0.257 146 G C -0.448 174.533 174.900 0.136 0.000 1.042 146 G CA -0.079 45.102 45.100 0.134 0.000 0.791 146 G HN 0.116 nan 8.290 nan 0.000 0.502 147 I N 0.690 121.359 120.570 0.166 0.000 2.460 147 I HA 0.468 5.034 4.170 0.660 0.000 0.298 147 I C 0.619 176.839 176.117 0.172 0.000 0.989 147 I CA -2.389 59.003 61.300 0.152 0.000 1.173 147 I CB 1.405 39.502 38.000 0.162 0.000 1.338 147 I HN -0.081 nan 8.210 nan 0.000 0.456 148 I N 5.654 126.314 120.570 0.150 0.000 2.416 148 I HA 0.021 4.587 4.170 0.660 0.000 0.288 148 I C -0.418 175.834 176.117 0.224 0.000 1.051 148 I CA -0.411 60.991 61.300 0.169 0.000 1.375 148 I CB 0.125 38.201 38.000 0.127 0.000 1.407 148 I HN 0.420 nan 8.210 nan 0.000 0.516 149 Y N 6.377 126.763 120.300 0.143 0.000 2.595 149 Y HA 0.561 5.512 4.550 0.669 0.000 0.336 149 Y C 0.304 176.255 175.900 0.084 0.000 0.996 149 Y CA -0.817 57.393 58.100 0.184 0.000 1.260 149 Y CB 0.757 39.343 38.460 0.211 0.000 1.108 149 Y HN 0.635 nan 8.280 nan 0.000 0.509 150 A N 6.381 129.257 122.820 0.095 0.000 2.310 150 A HA 0.646 5.362 4.320 0.660 0.000 0.299 150 A C -1.118 176.455 177.584 -0.018 0.000 1.147 150 A CA -0.701 51.362 52.037 0.044 0.000 0.818 150 A CB 0.360 19.370 19.000 0.017 0.000 1.096 150 A HN 0.787 nan 8.150 nan 0.000 0.495 151 L N 2.376 123.557 121.223 -0.069 0.000 2.277 151 L HA 0.372 5.107 4.340 0.660 0.000 0.284 151 L C 0.388 177.185 176.870 -0.123 0.000 1.028 151 L CA -0.252 54.462 54.840 -0.210 0.000 0.835 151 L CB 1.053 42.667 42.059 -0.740 0.000 1.215 151 L HN 0.870 nan 8.230 nan 0.000 0.425 152 E N 2.604 122.815 120.200 0.019 0.000 2.338 152 E HA 0.292 5.038 4.350 0.660 0.000 0.272 152 E C -1.008 175.577 176.600 -0.025 0.000 1.029 152 E CA -0.612 55.753 56.400 -0.059 0.000 0.872 152 E CB 1.462 31.080 29.700 -0.137 0.000 1.015 152 E HN 0.312 nan 8.360 nan 0.000 0.417 153 V N 6.268 126.127 119.914 -0.091 0.000 2.364 153 V HA 0.236 4.752 4.120 0.660 0.000 0.272 153 V C 0.210 176.183 176.094 -0.201 0.000 1.036 153 V CA -0.391 61.851 62.300 -0.097 0.000 0.880 153 V CB 0.690 32.461 31.823 -0.087 0.000 0.991 153 V HN 0.552 nan 8.190 nan 0.000 0.460 154 V N 2.655 122.396 119.914 -0.288 0.000 3.113 154 V HA 0.737 5.253 4.120 0.660 0.000 0.316 154 V C -0.082 175.850 176.094 -0.271 0.000 1.125 154 V CA -1.214 60.681 62.300 -0.675 0.000 1.026 154 V CB 2.005 33.391 31.823 -0.728 0.000 1.080 154 V HN 0.874 nan 8.190 nan 0.000 0.444 155 N N 1.201 119.841 118.700 -0.100 0.000 2.326 155 N HA 0.150 5.286 4.740 0.660 0.000 0.239 155 N C 1.041 176.545 175.510 -0.010 0.000 1.301 155 N CA 0.079 53.152 53.050 0.039 0.000 0.909 155 N CB 0.236 38.827 38.487 0.173 0.000 1.156 155 N HN 0.880 nan 8.380 nan 0.000 0.462 156 R N -0.714 119.687 120.500 -0.166 0.000 2.200 156 R HA -0.136 4.600 4.340 0.660 0.000 0.234 156 R C 0.516 176.659 176.300 -0.261 0.000 1.127 156 R CA 1.446 57.382 56.100 -0.272 0.000 0.989 156 R CB -0.751 29.253 30.300 -0.493 0.000 0.869 156 R HN 0.555 nan 8.270 nan 0.000 0.459 157 F N 1.090 121.097 119.950 0.094 0.000 2.743 157 F HA 0.187 5.108 4.527 0.657 0.000 0.297 157 F C 1.742 177.604 175.800 0.105 0.000 1.131 157 F CA 0.508 58.563 58.000 0.091 0.000 1.426 157 F CB 0.175 39.236 39.000 0.100 0.000 1.116 157 F HN 0.062 nan 8.300 nan 0.000 0.583 158 E N -1.505 118.867 120.200 0.287 0.000 2.413 158 E HA 0.099 4.845 4.350 0.660 0.000 0.203 158 E C 0.785 177.536 176.600 0.251 0.000 0.957 158 E CA 0.190 56.751 56.400 0.269 0.000 0.950 158 E CB 0.662 30.635 29.700 0.455 0.000 0.957 158 E HN 0.110 nan 8.360 nan 0.000 0.497 159 Q N -1.304 118.624 119.800 0.213 0.000 2.782 159 Q HA 0.151 4.886 4.340 0.660 0.000 0.308 159 Q C -1.221 174.944 176.000 0.275 0.000 0.883 159 Q CA -0.480 55.462 55.803 0.231 0.000 0.755 159 Q CB 1.264 30.042 28.738 0.067 0.000 1.454 159 Q HN 0.287 nan 8.270 nan 0.000 0.452 160 W N 0.226 121.515 121.300 -0.020 0.000 1.583 160 W HA 0.231 5.285 4.660 0.657 0.000 0.214 160 W C 0.238 176.769 176.519 0.019 0.000 0.808 160 W CA 0.020 57.349 57.345 -0.027 0.000 0.964 160 W CB -0.334 29.092 29.460 -0.057 0.000 0.909 160 W HN 0.413 nan 8.180 nan 0.000 0.503 161 L N 1.763 122.687 121.223 -0.499 0.000 2.044 161 L HA 0.030 4.766 4.340 0.660 0.000 0.205 161 L C 0.433 177.287 176.870 -0.026 0.000 1.075 161 L CA 1.514 56.151 54.840 -0.337 0.000 0.747 161 L CB -0.418 41.492 42.059 -0.249 0.000 0.903 161 L HN -0.156 nan 8.230 nan 0.000 0.435 162 C N 0.092 119.407 119.300 0.025 0.000 2.534 162 C HA 0.220 5.076 4.460 0.660 0.000 0.309 162 C C 1.039 176.030 174.990 0.001 0.000 1.072 162 C CA -0.864 58.173 59.018 0.032 0.000 1.441 162 C CB 0.077 27.822 27.740 0.008 0.000 1.906 162 C HN 0.351 nan 8.230 nan 0.000 0.429 163 N N 1.201 119.895 118.700 -0.010 0.000 2.353 163 N HA 0.044 5.180 4.740 0.660 0.000 0.185 163 N C -0.185 175.291 175.510 -0.056 0.000 1.098 163 N CA 0.340 53.368 53.050 -0.036 0.000 0.872 163 N CB 0.406 38.873 38.487 -0.034 0.000 0.970 163 N HN 0.860 nan 8.380 nan 0.000 0.467 164 D N -1.757 118.614 120.400 -0.048 0.000 2.596 164 D HA 0.348 5.384 4.640 0.660 0.000 0.262 164 D C 0.465 176.734 176.300 -0.052 0.000 1.210 164 D CA -0.863 53.100 54.000 -0.061 0.000 0.873 164 D CB 0.657 41.419 40.800 -0.064 0.000 1.408 164 D HN -0.142 nan 8.370 nan 0.000 0.441 165 A N 0.721 123.508 122.820 -0.055 0.000 1.917 165 A HA -0.245 4.471 4.320 0.660 0.000 0.219 165 A C 1.917 179.482 177.584 -0.031 0.000 1.182 165 A CA 2.307 54.318 52.037 -0.044 0.000 0.633 165 A CB -0.840 18.139 19.000 -0.034 0.000 0.819 165 A HN 0.669 nan 8.150 nan 0.000 0.448 166 K N -0.233 120.151 120.400 -0.026 0.000 2.063 166 K HA -0.215 4.501 4.320 0.660 0.000 0.208 166 K C 1.925 178.523 176.600 -0.004 0.000 1.048 166 K CA 1.813 58.092 56.287 -0.013 0.000 0.928 166 K CB -0.197 32.295 32.500 -0.013 0.000 0.713 166 K HN 0.666 nan 8.250 nan 0.000 0.442 167 E N -0.218 119.980 120.200 -0.003 0.000 2.072 167 E HA -0.173 4.573 4.350 0.660 0.000 0.191 167 E C 2.003 178.619 176.600 0.027 0.000 0.985 167 E CA 1.009 57.420 56.400 0.019 0.000 0.801 167 E CB -0.110 29.603 29.700 0.021 0.000 0.750 167 E HN 0.440 nan 8.360 nan 0.000 0.452 168 A N 1.198 124.002 122.820 -0.027 0.000 1.930 168 A HA -0.144 4.572 4.320 0.660 0.000 0.217 168 A C 2.157 179.725 177.584 -0.027 0.000 1.175 168 A CA 0.918 52.899 52.037 -0.092 0.000 0.627 168 A CB -0.523 18.383 19.000 -0.157 0.000 0.815 168 A HN 0.125 nan 8.150 nan 0.000 0.443 169 I N -0.252 120.312 120.570 -0.010 0.000 2.226 169 I HA -0.275 4.291 4.170 0.660 0.000 0.245 169 I C 2.924 179.059 176.117 0.030 0.000 1.100 169 I CA 1.049 62.353 61.300 0.007 0.000 1.374 169 I CB -0.264 37.737 38.000 0.002 0.000 1.057 169 I HN 0.353 nan 8.210 nan 0.000 0.413 170 A N 0.345 123.186 122.820 0.035 0.000 1.969 170 A HA -0.233 4.482 4.320 0.660 0.000 0.218 170 A C 2.191 179.803 177.584 0.047 0.000 1.169 170 A CA 1.290 53.344 52.037 0.029 0.000 0.635 170 A CB -0.825 18.188 19.000 0.022 0.000 0.810 170 A HN 0.419 nan 8.150 nan 0.000 0.445 171 F N 0.883 120.780 119.950 -0.089 0.000 2.084 171 F HA -0.022 4.903 4.527 0.663 0.000 0.296 171 F C 2.570 178.301 175.800 -0.114 0.000 1.111 171 F CA 1.083 59.014 58.000 -0.116 0.000 1.224 171 F CB -0.581 38.295 39.000 -0.207 0.000 0.991 171 F HN 0.239 nan 8.300 nan 0.000 0.471 172 A N -0.165 122.794 122.820 0.232 0.000 1.933 172 A HA -0.191 4.525 4.320 0.660 0.000 0.218 172 A C 1.947 179.565 177.584 0.057 0.000 1.175 172 A CA 1.977 54.092 52.037 0.130 0.000 0.628 172 A CB -1.006 18.025 19.000 0.052 0.000 0.814 172 A HN 0.420 nan 8.150 nan 0.000 0.444 173 D N 0.048 120.467 120.400 0.031 0.000 2.144 173 D HA -0.039 4.997 4.640 0.660 0.000 0.199 173 D C 2.162 178.448 176.300 -0.023 0.000 0.984 173 D CA 1.436 55.439 54.000 0.004 0.000 0.834 173 D CB -0.327 40.473 40.800 -0.000 0.000 0.955 173 D HN 0.440 nan 8.370 nan 0.000 0.465 174 A N 0.331 123.118 122.820 -0.054 0.000 1.897 174 A HA -0.089 4.627 4.320 0.660 0.000 0.215 174 A C 2.472 179.995 177.584 -0.102 0.000 1.181 174 A CA 0.877 52.851 52.037 -0.106 0.000 0.620 174 A CB -0.609 18.273 19.000 -0.197 0.000 0.821 174 A HN 0.134 nan 8.150 nan 0.000 0.443 175 V N 0.292 120.156 119.914 -0.082 0.000 2.407 175 V HA -0.205 4.311 4.120 0.660 0.000 0.248 175 V C 1.140 177.213 176.094 -0.036 0.000 1.055 175 V CA 1.759 64.028 62.300 -0.052 0.000 1.049 175 V CB -1.092 30.741 31.823 0.017 0.000 0.662 175 V HN 0.801 nan 8.190 nan 0.000 0.455 176 D N 0.268 120.657 120.400 -0.019 0.000 2.737 176 D HA -0.175 4.861 4.640 0.660 0.000 0.238 176 D C -0.137 176.158 176.300 -0.008 0.000 1.157 176 D CA 0.936 54.929 54.000 -0.013 0.000 0.694 176 D CB -0.981 39.806 40.800 -0.023 0.000 1.021 176 D HN 0.537 nan 8.370 nan 0.000 0.420 177 S N 0.492 116.193 115.700 0.003 0.000 2.536 177 S HA 0.694 5.560 4.470 0.660 0.000 0.287 177 S C -1.830 172.786 174.600 0.027 0.000 1.101 177 S CA -0.928 57.277 58.200 0.007 0.000 0.950 177 S CB 2.004 65.203 63.200 -0.002 0.000 1.056 177 S HN 0.033 nan 8.310 nan 0.000 0.481 178 P HA 0.091 nan 4.420 nan 0.000 0.230 178 P C 0.797 178.134 177.300 0.062 0.000 1.158 178 P CA 0.600 63.725 63.100 0.041 0.000 0.769 178 P CB 0.059 31.779 31.700 0.034 0.000 0.807 179 A N -0.941 121.920 122.820 0.069 0.000 2.095 179 A HA 0.073 4.788 4.320 0.660 0.000 0.212 179 A C 1.187 178.858 177.584 0.145 0.000 1.162 179 A CA 0.126 52.228 52.037 0.110 0.000 0.753 179 A CB -0.800 18.270 19.000 0.116 0.000 0.840 179 A HN 0.349 nan 8.150 nan 0.000 0.468 180 C N 2.352 121.714 119.300 0.103 0.000 2.303 180 C HA 0.612 5.468 4.460 0.660 0.000 0.341 180 C C -0.237 174.812 174.990 0.099 0.000 1.244 180 C CA -0.762 58.324 59.018 0.114 0.000 1.765 180 C CB -0.814 26.956 27.740 0.049 0.000 2.379 180 C HN 0.389 nan 8.230 nan 0.000 0.530 181 K N 4.160 124.629 120.400 0.114 0.000 2.378 181 K HA 0.655 5.371 4.320 0.660 0.000 0.244 181 K C -0.890 175.731 176.600 0.033 0.000 1.039 181 K CA -0.591 55.745 56.287 0.081 0.000 0.863 181 K CB 1.616 34.185 32.500 0.115 0.000 1.326 181 K HN 0.439 nan 8.250 nan 0.000 0.460 182 V N 1.083 121.005 119.914 0.014 0.000 2.716 182 V HA 0.331 4.847 4.120 0.660 0.000 0.304 182 V C -0.147 175.941 176.094 -0.010 0.000 1.053 182 V CA -0.643 61.635 62.300 -0.038 0.000 0.984 182 V CB 1.534 33.331 31.823 -0.044 0.000 1.021 182 V HN 0.644 nan 8.190 nan 0.000 0.467 183 Q N 3.242 123.011 119.800 -0.051 0.000 2.292 183 Q HA 0.594 5.330 4.340 0.660 0.000 0.270 183 Q C -1.911 174.015 176.000 -0.122 0.000 1.024 183 Q CA -0.548 55.218 55.803 -0.062 0.000 0.768 183 Q CB 1.790 30.481 28.738 -0.078 0.000 1.250 183 Q HN 0.701 nan 8.270 nan 0.000 0.447 184 L N 2.106 123.240 121.223 -0.149 0.000 2.358 184 L HA 0.612 5.348 4.340 0.660 0.000 0.268 184 L C -0.452 176.125 176.870 -0.488 0.000 1.032 184 L CA -0.838 53.866 54.840 -0.227 0.000 0.805 184 L CB 1.625 43.630 42.059 -0.091 0.000 1.253 184 L HN 0.673 nan 8.230 nan 0.000 0.452 185 D N -0.450 119.763 120.400 -0.311 0.000 2.736 185 D HA 0.105 5.141 4.640 0.660 0.000 0.243 185 D C 0.811 177.045 176.300 -0.110 0.000 1.304 185 D CA -0.266 53.615 54.000 -0.199 0.000 0.934 185 D CB 1.993 42.910 40.800 0.195 0.000 1.382 185 D HN 0.670 nan 8.370 nan 0.000 0.571 186 T N 1.382 115.856 114.554 -0.133 0.000 2.803 186 T HA -0.208 4.538 4.350 0.660 0.000 0.269 186 T C 1.842 176.622 174.700 0.133 0.000 1.052 186 T CA 0.797 62.942 62.100 0.075 0.000 1.136 186 T CB -0.455 68.468 68.868 0.092 0.000 0.864 186 T HN 0.396 nan 8.240 nan 0.000 0.467 187 F N 2.497 122.417 119.950 -0.051 0.000 2.113 187 F HA -0.075 4.850 4.527 0.662 0.000 0.297 187 F C 2.501 178.219 175.800 -0.136 0.000 1.103 187 F CA 1.419 59.349 58.000 -0.115 0.000 1.248 187 F CB -0.620 38.236 39.000 -0.240 0.000 0.999 187 F HN 0.187 nan 8.300 nan 0.000 0.475 188 H N -0.008 118.940 119.070 -0.204 0.000 2.389 188 H HA -0.066 4.883 4.556 0.656 0.000 0.299 188 H C 2.319 177.488 175.328 -0.266 0.000 1.081 188 H CA 1.862 57.721 56.048 -0.314 0.000 1.345 188 H CB -0.565 29.143 29.762 -0.090 0.000 1.393 188 H HN 0.369 nan 8.280 nan 0.000 0.520 189 M N 0.386 119.930 119.600 -0.093 0.000 2.159 189 M HA -0.156 4.720 4.480 0.660 0.000 0.263 189 M C 2.115 178.168 176.300 -0.411 0.000 1.063 189 M CA 1.289 56.450 55.300 -0.233 0.000 1.110 189 M CB -0.268 32.227 32.600 -0.175 0.000 1.374 189 M HN 0.100 nan 8.290 nan 0.000 0.411 190 N N 0.785 119.358 118.700 -0.210 0.000 2.348 190 N HA -0.099 5.037 4.740 0.660 0.000 0.185 190 N C 1.152 176.551 175.510 -0.185 0.000 1.019 190 N CA 1.190 54.173 53.050 -0.112 0.000 0.880 190 N CB -0.027 38.516 38.487 0.093 0.000 0.965 190 N HN 0.360 nan 8.380 nan 0.000 0.437 191 I N -0.449 119.981 120.570 -0.232 0.000 2.499 191 I HA -0.014 4.551 4.170 0.660 0.000 0.243 191 I C 1.668 177.691 176.117 -0.157 0.000 1.085 191 I CA 0.548 61.747 61.300 -0.169 0.000 1.422 191 I CB -0.074 37.826 38.000 -0.167 0.000 1.165 191 I HN 0.030 nan 8.210 nan 0.000 0.440 192 E N 0.622 120.719 120.200 -0.172 0.000 2.318 192 E HA 0.067 4.813 4.350 0.660 0.000 0.193 192 E C 0.188 176.681 176.600 -0.178 0.000 0.998 192 E CA 0.379 56.688 56.400 -0.152 0.000 0.859 192 E CB 0.061 29.689 29.700 -0.121 0.000 0.812 192 E HN 0.396 nan 8.360 nan 0.000 0.492 193 E N 1.335 121.375 120.200 -0.268 0.000 2.259 193 E HA 0.069 4.815 4.350 0.660 0.000 0.281 193 E C 1.123 177.548 176.600 -0.292 0.000 1.027 193 E CA 0.012 56.237 56.400 -0.291 0.000 0.838 193 E CB 1.472 30.932 29.700 -0.400 0.000 1.066 193 E HN 0.084 nan 8.360 nan 0.000 0.401 194 T N -0.645 113.799 114.554 -0.184 0.000 2.904 194 T HA -0.066 4.680 4.350 0.660 0.000 0.267 194 T C 1.011 175.633 174.700 -0.129 0.000 1.059 194 T CA 0.428 62.449 62.100 -0.131 0.000 1.137 194 T CB 0.215 69.037 68.868 -0.077 0.000 0.879 194 T HN 0.209 nan 8.240 nan 0.000 0.467 195 S N -0.621 114.993 115.700 -0.142 0.000 2.677 195 S HA 0.535 5.401 4.470 0.660 0.000 0.283 195 S C -0.034 174.520 174.600 -0.076 0.000 1.159 195 S CA -0.909 57.252 58.200 -0.065 0.000 1.001 195 S CB 0.470 63.666 63.200 -0.007 0.000 1.032 195 S HN 0.166 nan 8.310 nan 0.000 0.487 196 F N 3.421 123.347 119.950 -0.040 0.000 2.102 196 F HA 0.046 4.968 4.527 0.658 0.000 0.298 196 F C 2.608 178.394 175.800 -0.022 0.000 1.105 196 F CA 1.665 59.643 58.000 -0.037 0.000 1.239 196 F CB -0.251 38.712 39.000 -0.063 0.000 0.991 196 F HN 0.604 nan 8.300 nan 0.000 0.474 197 R N 0.694 121.306 120.500 0.187 0.000 2.080 197 R HA -0.186 4.549 4.340 0.660 0.000 0.236 197 R C 1.840 178.172 176.300 0.053 0.000 1.137 197 R CA 2.238 58.393 56.100 0.092 0.000 0.943 197 R CB -0.493 29.848 30.300 0.068 0.000 0.846 197 R HN 0.154 nan 8.270 nan 0.000 0.431 198 D N 0.229 120.652 120.400 0.037 0.000 2.144 198 D HA -0.142 4.894 4.640 0.660 0.000 0.199 198 D C 1.738 178.042 176.300 0.006 0.000 0.984 198 D CA 1.507 55.516 54.000 0.014 0.000 0.834 198 D CB -0.284 40.517 40.800 0.002 0.000 0.955 198 D HN 0.450 nan 8.370 nan 0.000 0.465 199 A N 0.673 123.494 122.820 0.001 0.000 1.898 199 A HA -0.119 4.597 4.320 0.660 0.000 0.216 199 A C 2.376 179.970 177.584 0.016 0.000 1.181 199 A CA 0.839 52.872 52.037 -0.006 0.000 0.620 199 A CB -0.653 18.327 19.000 -0.032 0.000 0.819 199 A HN 0.178 nan 8.150 nan 0.000 0.442 200 I N -0.255 120.338 120.570 0.039 0.000 2.252 200 I HA -0.241 4.325 4.170 0.660 0.000 0.245 200 I C 2.331 178.445 176.117 -0.005 0.000 1.102 200 I CA 1.012 62.324 61.300 0.019 0.000 1.385 200 I CB -0.322 37.680 38.000 0.003 0.000 1.064 200 I HN 0.284 nan 8.210 nan 0.000 0.414 201 L N 0.577 121.803 121.223 0.005 0.000 2.079 201 L HA -0.218 4.518 4.340 0.660 0.000 0.210 201 L C 2.801 179.675 176.870 0.006 0.000 1.081 201 L CA 1.319 56.162 54.840 0.005 0.000 0.752 201 L CB -0.797 41.269 42.059 0.010 0.000 0.896 201 L HN 0.257 nan 8.230 nan 0.000 0.433 202 A N -1.207 121.615 122.820 0.004 0.000 2.070 202 A HA -0.199 4.517 4.320 0.660 0.000 0.220 202 A C 2.118 179.704 177.584 0.004 0.000 1.159 202 A CA 1.531 53.570 52.037 0.003 0.000 0.656 202 A CB -0.891 18.108 19.000 -0.002 0.000 0.800 202 A HN 0.581 nan 8.150 nan 0.000 0.453 203 C N -0.190 119.111 119.300 0.002 0.000 2.673 203 C HA 0.202 5.058 4.460 0.660 0.000 0.274 203 C C 1.165 176.163 174.990 0.014 0.000 1.276 203 C CA -0.657 58.363 59.018 0.003 0.000 1.701 203 C CB -1.830 25.904 27.740 -0.010 0.000 1.836 203 C HN 0.549 nan 8.230 nan 0.000 0.596 204 K N 1.084 121.495 120.400 0.018 0.000 2.491 204 K HA 0.229 4.944 4.320 0.660 0.000 0.279 204 K C 1.305 177.933 176.600 0.047 0.000 1.026 204 K CA 1.268 57.576 56.287 0.035 0.000 1.070 204 K CB -0.140 32.378 32.500 0.029 0.000 0.887 204 K HN 0.521 nan 8.250 nan 0.000 0.481 205 G N 3.735 112.578 108.800 0.071 0.000 2.189 205 G HA2 -0.309 4.047 3.960 0.660 0.000 0.267 205 G HA3 -0.309 4.047 3.960 0.660 0.000 0.267 205 G C 0.385 175.330 174.900 0.074 0.000 0.975 205 G CA 0.847 45.990 45.100 0.072 0.000 0.644 205 G HN 0.727 nan 8.290 nan 0.000 0.537 206 K N -1.352 119.092 120.400 0.072 0.000 2.483 206 K HA 0.378 5.094 4.320 0.660 0.000 0.206 206 K C 0.404 177.049 176.600 0.076 0.000 1.086 206 K CA -0.424 55.902 56.287 0.066 0.000 1.052 206 K CB 0.739 33.263 32.500 0.039 0.000 0.904 206 K HN 0.297 nan 8.250 nan 0.000 0.557 207 M N 0.725 120.387 119.600 0.103 0.000 2.120 207 M HA 0.214 5.090 4.480 0.660 0.000 0.354 207 M C 0.797 177.253 176.300 0.261 0.000 1.287 207 M CA 0.086 55.443 55.300 0.094 0.000 1.103 207 M CB 1.322 33.855 32.600 -0.112 0.000 1.623 207 M HN 0.155 nan 8.290 nan 0.000 0.471 208 G N 2.304 111.235 108.800 0.219 0.000 2.762 208 G HA2 0.082 4.438 3.960 0.660 0.000 0.209 208 G HA3 0.082 4.438 3.960 0.660 0.000 0.209 208 G C -0.221 174.900 174.900 0.367 0.000 1.134 208 G CA 0.187 45.444 45.100 0.262 0.000 0.781 208 G HN 0.658 nan 8.290 nan 0.000 0.528 209 H N -1.764 117.426 119.070 0.199 0.000 3.003 209 H HA 0.616 5.567 4.556 0.658 0.000 0.327 209 H C -2.408 173.041 175.328 0.202 0.000 1.353 209 H CA -1.928 54.246 56.048 0.210 0.000 1.142 209 H CB 1.612 31.393 29.762 0.033 0.000 1.864 209 H HN -0.083 nan 8.280 nan 0.000 0.529 210 F N 2.308 122.005 119.950 -0.422 0.000 2.588 210 F HA 0.377 5.301 4.527 0.662 0.000 0.318 210 F C -1.211 174.421 175.800 -0.279 0.000 1.155 210 F CA -0.273 57.542 58.000 -0.309 0.000 0.967 210 F CB 1.294 40.198 39.000 -0.161 0.000 1.236 210 F HN 0.640 nan 8.300 nan 0.000 0.455 211 H N 5.810 124.513 119.070 -0.611 0.000 2.457 211 H HA 0.641 5.590 4.556 0.654 0.000 0.335 211 H C -0.980 174.205 175.328 -0.239 0.000 1.115 211 H CA -1.008 54.840 56.048 -0.333 0.000 1.219 211 H CB 1.824 31.443 29.762 -0.239 0.000 1.471 211 H HN 0.420 nan 8.280 nan 0.000 0.491 212 L N 2.581 123.856 121.223 0.087 0.000 2.341 212 L HA 0.642 5.378 4.340 0.660 0.000 0.278 212 L C 0.229 177.179 176.870 0.133 0.000 1.005 212 L CA -0.610 54.351 54.840 0.202 0.000 0.818 212 L CB 1.964 44.178 42.059 0.259 0.000 1.259 212 L HN 0.761 nan 8.230 nan 0.000 0.418 213 G N 1.425 110.394 108.800 0.283 0.000 2.702 213 G HA2 0.362 4.718 3.960 0.660 0.000 0.296 213 G HA3 0.362 4.718 3.960 0.660 0.000 0.296 213 G C -1.261 173.841 174.900 0.337 0.000 1.463 213 G CA -0.521 44.692 45.100 0.189 0.000 0.890 213 G HN 0.333 nan 8.290 nan 0.000 0.534 214 E N 0.318 120.684 120.200 0.277 0.000 2.421 214 E HA 0.392 5.138 4.350 0.660 0.000 0.253 214 E C 1.852 178.590 176.600 0.229 0.000 1.277 214 E CA 0.192 56.759 56.400 0.278 0.000 0.968 214 E CB 0.941 30.764 29.700 0.204 0.000 1.040 214 E HN 0.569 nan 8.360 nan 0.000 0.512 215 A N 1.578 124.506 122.820 0.180 0.000 1.948 215 A HA -0.249 4.467 4.320 0.660 0.000 0.220 215 A C 1.123 178.900 177.584 0.321 0.000 1.177 215 A CA 2.271 54.437 52.037 0.215 0.000 0.636 215 A CB -0.610 18.462 19.000 0.121 0.000 0.815 215 A HN 0.578 nan 8.150 nan 0.000 0.449 216 N N -1.977 116.832 118.700 0.182 0.000 2.328 216 N HA 0.160 5.296 4.740 0.660 0.000 0.247 216 N C 0.066 175.547 175.510 -0.048 0.000 1.165 216 N CA 0.000 53.112 53.050 0.103 0.000 0.873 216 N CB 0.052 38.574 38.487 0.060 0.000 1.125 216 N HN 0.456 nan 8.380 nan 0.000 0.513 217 R N -0.966 119.484 120.500 -0.084 0.000 3.776 217 R HA -0.146 4.590 4.340 0.660 0.000 0.312 217 R C -0.607 175.636 176.300 -0.094 0.000 1.181 217 R CA 0.419 56.410 56.100 -0.182 0.000 0.836 217 R CB -2.452 27.647 30.300 -0.335 0.000 1.324 217 R HN 0.380 nan 8.270 nan 0.000 0.501 218 L N 0.721 121.927 121.223 -0.028 0.000 2.469 218 L HA 0.387 5.123 4.340 0.660 0.000 0.253 218 L C -1.691 175.165 176.870 -0.024 0.000 1.143 218 L CA -2.137 52.687 54.840 -0.027 0.000 0.804 218 L CB 0.336 42.391 42.059 -0.007 0.000 1.214 218 L HN -0.268 nan 8.230 nan 0.000 0.476 219 P HA 0.079 nan 4.420 nan 0.000 0.268 219 P C -2.489 174.748 177.300 -0.106 0.000 1.205 219 P CA -0.804 62.248 63.100 -0.082 0.000 0.771 219 P CB 0.010 31.663 31.700 -0.079 0.000 0.858 220 P HA 0.031 nan 4.420 nan 0.000 0.264 220 P C 1.010 177.887 177.300 -0.706 0.000 1.193 220 P CA 1.457 64.321 63.100 -0.394 0.000 0.763 220 P CB 0.110 31.480 31.700 -0.549 0.000 0.810 221 G N 2.736 110.956 108.800 -0.966 0.000 2.232 221 G HA2 -0.245 4.111 3.960 0.660 0.000 0.226 221 G HA3 -0.245 4.111 3.960 0.660 0.000 0.226 221 G C 0.920 175.465 174.900 -0.592 0.000 0.996 221 G CA -0.161 44.007 45.100 -1.552 0.000 0.626 221 G HN 0.538 nan 8.290 nan 0.000 0.509 222 E N 0.505 120.535 120.200 -0.284 0.000 2.442 222 E HA 0.335 5.080 4.350 0.660 0.000 0.195 222 E C 1.669 178.251 176.600 -0.030 0.000 1.030 222 E CA 0.449 56.772 56.400 -0.128 0.000 0.869 222 E CB 0.441 30.091 29.700 -0.083 0.000 0.857 222 E HN 0.570 nan 8.360 nan 0.000 0.505 223 G N 0.803 109.633 108.800 0.050 0.000 3.212 223 G HA2 0.182 4.538 3.960 0.660 0.000 0.188 223 G HA3 0.182 4.538 3.960 0.660 0.000 0.188 223 G C 0.292 175.265 174.900 0.121 0.000 1.254 223 G CA -0.617 44.540 45.100 0.095 0.000 0.957 223 G HN 0.071 nan 8.290 nan 0.000 0.596 224 R N -0.582 119.962 120.500 0.072 0.000 2.393 224 R HA 0.346 5.082 4.340 0.660 0.000 0.244 224 R C 0.233 176.467 176.300 -0.110 0.000 0.920 224 R CA -0.365 55.745 56.100 0.016 0.000 1.076 224 R CB -0.290 30.016 30.300 0.010 0.000 1.119 224 R HN 0.209 nan 8.270 nan 0.000 0.524 225 L N 3.030 124.094 121.223 -0.263 0.000 2.483 225 L HA 0.172 4.907 4.340 0.660 0.000 0.275 225 L C -1.592 174.784 176.870 -0.822 0.000 1.220 225 L CA -1.776 52.646 54.840 -0.696 0.000 0.833 225 L CB 0.305 41.661 42.059 -1.172 0.000 1.102 225 L HN -0.027 nan 8.230 nan 0.000 0.490 226 P HA -0.013 nan 4.420 nan 0.000 0.237 226 P C 0.235 177.285 177.300 -0.418 0.000 1.788 226 P CA -0.078 62.730 63.100 -0.486 0.000 1.061 226 P CB -0.217 31.220 31.700 -0.438 0.000 1.967 227 W N 0.948 122.262 121.300 0.023 0.000 2.342 227 W HA -0.152 4.903 4.660 0.657 0.000 0.297 227 W C 1.796 178.441 176.519 0.210 0.000 1.213 227 W CA 0.637 58.091 57.345 0.181 0.000 1.251 227 W CB -0.736 29.011 29.460 0.479 0.000 1.136 227 W HN 0.183 nan 8.180 nan 0.000 0.526 228 D N -0.047 120.542 120.400 0.316 0.000 2.117 228 D HA -0.206 4.830 4.640 0.660 0.000 0.197 228 D C 1.834 178.215 176.300 0.134 0.000 0.987 228 D CA 1.579 55.704 54.000 0.209 0.000 0.829 228 D CB -0.560 40.315 40.800 0.125 0.000 0.961 228 D HN 0.357 nan 8.370 nan 0.000 0.460 229 E N 0.324 120.551 120.200 0.045 0.000 2.072 229 E HA -0.130 4.616 4.350 0.660 0.000 0.191 229 E C 2.310 178.903 176.600 -0.011 0.000 0.985 229 E CA 0.526 56.927 56.400 0.002 0.000 0.801 229 E CB -0.005 29.664 29.700 -0.051 0.000 0.750 229 E HN 0.218 nan 8.360 nan 0.000 0.452 230 I N -0.003 120.517 120.570 -0.082 0.000 2.142 230 I HA -0.257 4.309 4.170 0.660 0.000 0.240 230 I C 2.051 178.062 176.117 -0.177 0.000 1.078 230 I CA 1.195 62.407 61.300 -0.147 0.000 1.343 230 I CB -0.299 37.544 38.000 -0.262 0.000 1.046 230 I HN 0.115 nan 8.210 nan 0.000 0.405 231 F N 0.661 120.661 119.950 0.083 0.000 2.293 231 F HA -0.054 4.868 4.527 0.659 0.000 0.300 231 F C 2.484 178.282 175.800 -0.004 0.000 1.086 231 F CA 1.060 59.076 58.000 0.026 0.000 1.375 231 F CB -0.816 38.204 39.000 0.033 0.000 1.045 231 F HN 0.032 nan 8.300 nan 0.000 0.516 232 G N -0.273 108.621 108.800 0.157 0.000 2.408 232 G HA2 -0.168 4.188 3.960 0.660 0.000 0.217 232 G HA3 -0.168 4.188 3.960 0.660 0.000 0.217 232 G C 1.874 176.803 174.900 0.048 0.000 1.150 232 G CA 0.743 45.897 45.100 0.090 0.000 0.776 232 G HN 0.412 nan 8.290 nan 0.000 0.542 233 A N 0.488 123.320 122.820 0.019 0.000 1.930 233 A HA 0.188 4.904 4.320 0.660 0.000 0.217 233 A C 2.391 179.957 177.584 -0.030 0.000 1.175 233 A CA 0.951 52.986 52.037 -0.004 0.000 0.627 233 A CB -0.330 18.665 19.000 -0.008 0.000 0.815 233 A HN 0.339 nan 8.150 nan 0.000 0.443 234 L N -1.099 120.081 121.223 -0.072 0.000 2.141 234 L HA -0.168 4.568 4.340 0.660 0.000 0.209 234 L C 2.568 179.463 176.870 0.042 0.000 1.094 234 L CA 1.692 56.484 54.840 -0.080 0.000 0.763 234 L CB -0.327 41.640 42.059 -0.153 0.000 0.908 234 L HN 0.319 nan 8.230 nan 0.000 0.437 235 K N 0.429 120.863 120.400 0.056 0.000 2.057 235 K HA -0.162 4.554 4.320 0.660 0.000 0.206 235 K C 1.975 178.601 176.600 0.044 0.000 1.050 235 K CA 1.214 57.537 56.287 0.059 0.000 0.935 235 K CB 0.032 32.565 32.500 0.056 0.000 0.715 235 K HN 0.227 nan 8.250 nan 0.000 0.439 236 E N 0.075 120.296 120.200 0.034 0.000 2.160 236 E HA -0.179 4.567 4.350 0.660 0.000 0.195 236 E C 1.664 178.282 176.600 0.030 0.000 0.991 236 E CA 1.534 57.950 56.400 0.027 0.000 0.810 236 E CB -0.195 29.518 29.700 0.022 0.000 0.742 236 E HN 0.568 nan 8.360 nan 0.000 0.466 237 I N -3.468 117.123 120.570 0.035 0.000 3.793 237 I HA 0.325 4.891 4.170 0.660 0.000 0.315 237 I C 1.068 177.229 176.117 0.072 0.000 1.275 237 I CA 0.327 61.654 61.300 0.045 0.000 1.214 237 I CB 0.149 38.171 38.000 0.035 0.000 1.018 237 I HN 0.008 nan 8.210 nan 0.000 0.439 238 G N 1.736 110.579 108.800 0.072 0.000 2.273 238 G HA2 -0.363 3.992 3.960 0.660 0.000 0.280 238 G HA3 -0.363 3.992 3.960 0.660 0.000 0.280 238 G C 0.008 174.970 174.900 0.103 0.000 1.047 238 G CA 0.271 45.412 45.100 0.069 0.000 0.869 238 G HN 0.724 nan 8.290 nan 0.000 0.502 239 Y N 1.443 121.736 120.300 -0.011 0.000 2.605 239 Y HA 0.354 5.298 4.550 0.658 0.000 0.336 239 Y C 1.047 176.952 175.900 0.008 0.000 1.111 239 Y CA 0.205 58.300 58.100 -0.010 0.000 1.422 239 Y CB 0.773 39.200 38.460 -0.055 0.000 1.193 239 Y HN 0.299 nan 8.280 nan 0.000 0.526 240 D N 2.928 123.065 120.400 -0.438 0.000 2.501 240 D HA 0.206 5.242 4.640 0.660 0.000 0.224 240 D C 0.689 176.669 176.300 -0.534 0.000 1.202 240 D CA -0.132 53.647 54.000 -0.369 0.000 0.829 240 D CB -0.024 40.679 40.800 -0.162 0.000 1.023 240 D HN 0.591 nan 8.370 nan 0.000 0.499 241 G N 0.299 108.370 108.800 -1.216 0.000 2.525 241 G HA2 0.445 4.801 3.960 0.660 0.000 0.287 241 G HA3 0.445 4.801 3.960 0.660 0.000 0.287 241 G C 0.223 174.940 174.900 -0.305 0.000 1.350 241 G CA -0.344 44.320 45.100 -0.726 0.000 1.039 241 G HN 0.195 nan 8.290 nan 0.000 0.513 242 T N -1.799 112.825 114.554 0.117 0.000 2.918 242 T HA 0.513 5.259 4.350 0.660 0.000 0.302 242 T C -0.052 174.955 174.700 0.511 0.000 1.045 242 T CA -0.041 62.243 62.100 0.306 0.000 1.114 242 T CB 0.751 69.819 68.868 0.332 0.000 0.965 242 T HN 0.289 nan 8.240 nan 0.000 0.540 243 I N 2.019 122.843 120.570 0.423 0.000 2.512 243 I HA 0.449 5.015 4.170 0.660 0.000 0.287 243 I C -0.949 175.391 176.117 0.372 0.000 1.069 243 I CA -1.133 60.422 61.300 0.425 0.000 1.056 243 I CB 2.314 40.564 38.000 0.416 0.000 1.229 243 I HN 0.434 nan 8.210 nan 0.000 0.429 244 V N 6.503 126.625 119.914 0.347 0.000 2.588 244 V HA 0.476 4.992 4.120 0.660 0.000 0.304 244 V C 0.029 176.203 176.094 0.133 0.000 1.042 244 V CA -0.710 61.763 62.300 0.287 0.000 0.877 244 V CB 2.101 34.187 31.823 0.438 0.000 0.996 244 V HN 0.737 nan 8.190 nan 0.000 0.425 245 M N 2.430 122.050 119.600 0.033 0.000 2.216 245 M HA 0.666 5.542 4.480 0.660 0.000 0.356 245 M C -0.200 175.951 176.300 -0.249 0.000 1.205 245 M CA 0.088 55.340 55.300 -0.080 0.000 1.122 245 M CB 1.164 33.724 32.600 -0.068 0.000 1.571 245 M HN 0.689 nan 8.290 nan 0.000 0.464 246 E N 3.752 123.733 120.200 -0.365 0.000 3.374 246 E HA 0.448 5.194 4.350 0.660 0.000 0.223 246 E C -2.712 173.450 176.600 -0.730 0.000 1.210 246 E CA -1.889 54.139 56.400 -0.621 0.000 0.987 246 E CB 1.044 30.237 29.700 -0.846 0.000 1.322 246 E HN 0.482 nan 8.360 nan 0.000 0.404 247 P HA 0.250 nan 4.420 nan 0.000 0.285 247 P C -1.167 175.748 177.300 -0.641 0.000 1.259 247 P CA -0.286 62.553 63.100 -0.436 0.000 0.794 247 P CB 0.370 31.985 31.700 -0.141 0.000 0.940 248 F N 2.568 122.401 119.950 -0.196 0.000 2.434 248 F HA 0.406 5.317 4.527 0.641 0.000 0.367 248 F C 1.052 176.719 175.800 -0.221 0.000 1.093 248 F CA -0.167 57.693 58.000 -0.232 0.000 1.085 248 F CB 1.005 39.832 39.000 -0.289 0.000 1.322 248 F HN 0.173 nan 8.300 nan 0.000 0.452 249 M N 1.013 120.557 119.600 -0.093 0.000 2.308 249 M HA 0.291 5.167 4.480 0.660 0.000 0.269 249 M C 0.217 176.446 176.300 -0.119 0.000 1.040 249 M CA 0.269 55.499 55.300 -0.118 0.000 1.024 249 M CB 0.708 33.212 32.600 -0.161 0.000 1.465 249 M HN 0.200 nan 8.290 nan 0.000 0.517 250 R N 1.822 122.248 120.500 -0.124 0.000 2.514 250 R HA 0.419 5.155 4.340 0.660 0.000 0.301 250 R C -0.416 175.822 176.300 -0.104 0.000 0.962 250 R CA -0.624 55.410 56.100 -0.111 0.000 0.882 250 R CB 1.809 32.034 30.300 -0.124 0.000 1.143 250 R HN 0.103 nan 8.270 nan 0.000 0.452 251 K N 0.038 120.392 120.400 -0.076 0.000 2.240 251 K HA 0.636 5.352 4.320 0.660 0.000 0.237 251 K C 0.565 177.144 176.600 -0.034 0.000 1.027 251 K CA -0.191 56.061 56.287 -0.059 0.000 0.937 251 K CB 1.100 33.596 32.500 -0.007 0.000 1.171 251 K HN 0.532 nan 8.250 nan 0.000 0.479 252 G N -1.078 107.725 108.800 0.004 0.000 2.213 252 G HA2 -0.186 4.170 3.960 0.660 0.000 0.236 252 G HA3 -0.186 4.170 3.960 0.660 0.000 0.236 252 G C 0.303 175.207 174.900 0.007 0.000 0.991 252 G CA -0.103 45.008 45.100 0.018 0.000 0.629 252 G HN 1.009 nan 8.290 nan 0.000 0.517 253 G N -0.822 107.959 108.800 -0.032 0.000 3.016 253 G HA2 0.607 4.963 3.960 0.660 0.000 0.270 253 G HA3 0.607 4.963 3.960 0.660 0.000 0.270 253 G C 1.013 175.889 174.900 -0.039 0.000 1.352 253 G CA 1.018 46.093 45.100 -0.041 0.000 1.060 253 G HN 0.547 nan 8.290 nan 0.000 0.538 254 S N -1.189 114.494 115.700 -0.028 0.000 2.382 254 S HA -0.129 4.737 4.470 0.660 0.000 0.228 254 S C 2.561 177.141 174.600 -0.033 0.000 1.027 254 S CA 1.176 59.410 58.200 0.057 0.000 0.991 254 S CB -0.208 63.113 63.200 0.202 0.000 0.823 254 S HN 0.307 nan 8.310 nan 0.000 0.469 255 V N 1.916 121.590 119.914 -0.401 0.000 2.307 255 V HA -0.158 4.357 4.120 0.660 0.000 0.245 255 V C 2.413 178.295 176.094 -0.353 0.000 1.045 255 V CA 1.903 63.822 62.300 -0.636 0.000 1.024 255 V CB -1.023 30.290 31.823 -0.850 0.000 0.651 255 V HN 0.440 nan 8.190 nan 0.000 0.449 256 S N -0.121 115.404 115.700 -0.291 0.000 2.365 256 S HA -0.303 4.563 4.470 0.660 0.000 0.225 256 S C 2.082 176.420 174.600 -0.436 0.000 1.039 256 S CA 2.117 60.124 58.200 -0.320 0.000 1.033 256 S CB -0.470 62.605 63.200 -0.208 0.000 0.887 256 S HN 0.587 nan 8.310 nan 0.000 0.447 257 R N 1.392 121.752 120.500 -0.233 0.000 2.081 257 R HA -0.045 4.691 4.340 0.660 0.000 0.235 257 R C 2.379 178.577 176.300 -0.171 0.000 1.131 257 R CA 1.253 57.265 56.100 -0.147 0.000 0.960 257 R CB -0.510 29.886 30.300 0.161 0.000 0.856 257 R HN 0.386 nan 8.270 nan 0.000 0.436 258 A N 0.543 123.313 122.820 -0.083 0.000 1.933 258 A HA -0.111 4.605 4.320 0.660 0.000 0.218 258 A C 1.954 179.447 177.584 -0.152 0.000 1.175 258 A CA 1.709 53.706 52.037 -0.067 0.000 0.628 258 A CB -0.306 18.875 19.000 0.301 0.000 0.814 258 A HN 0.358 nan 8.150 nan 0.000 0.444 259 V N -4.389 115.351 119.914 -0.290 0.000 3.483 259 V HA 0.569 5.085 4.120 0.660 0.000 0.301 259 V C 1.099 176.919 176.094 -0.456 0.000 1.389 259 V CA 0.419 62.499 62.300 -0.367 0.000 1.101 259 V CB -0.792 30.540 31.823 -0.820 0.000 0.971 259 V HN 1.522 nan 8.190 nan 0.000 0.434 260 G N 0.604 109.005 108.800 -0.666 0.000 2.225 260 G HA2 -0.188 4.167 3.960 0.660 0.000 0.264 260 G HA3 -0.188 4.167 3.960 0.660 0.000 0.264 260 G C -0.061 174.055 174.900 -1.306 0.000 1.060 260 G CA 0.142 44.582 45.100 -1.100 0.000 0.833 260 G HN 0.902 nan 8.290 nan 0.000 0.498 261 V N 0.115 119.385 119.914 -1.072 0.000 2.339 261 V HA 0.383 4.899 4.120 0.660 0.000 0.261 261 V C 0.927 176.702 176.094 -0.532 0.000 1.058 261 V CA -0.072 61.851 62.300 -0.629 0.000 0.897 261 V CB 0.018 31.625 31.823 -0.360 0.000 1.052 261 V HN 0.492 nan 8.190 nan 0.000 0.480 262 W N 5.016 126.285 121.300 -0.052 0.000 3.239 262 W HA 0.337 5.395 4.660 0.663 0.000 0.348 262 W C 0.992 177.488 176.519 -0.038 0.000 1.183 262 W CA -0.828 56.490 57.345 -0.045 0.000 1.819 262 W CB 0.422 29.855 29.460 -0.045 0.000 1.091 262 W HN 0.506 nan 8.180 nan 0.000 0.629 263 R N -0.030 120.536 120.500 0.109 0.000 2.680 263 R HA 0.289 5.024 4.340 0.660 0.000 0.269 263 R C -1.453 174.851 176.300 0.006 0.000 1.026 263 R CA -0.979 55.158 56.100 0.062 0.000 0.889 263 R CB 0.989 31.325 30.300 0.060 0.000 1.241 263 R HN -0.245 nan 8.270 nan 0.000 0.463 264 D N 2.065 122.465 120.400 -0.000 0.000 2.401 264 D HA 0.058 5.094 4.640 0.660 0.000 0.254 264 D C 0.422 176.705 176.300 -0.029 0.000 1.192 264 D CA -0.031 53.955 54.000 -0.023 0.000 0.885 264 D CB 0.849 41.637 40.800 -0.020 0.000 1.147 264 D HN 0.528 nan 8.370 nan 0.000 0.478 265 M N 2.219 121.790 119.600 -0.047 0.000 2.371 265 M HA -0.003 4.873 4.480 0.660 0.000 0.246 265 M C 1.464 177.733 176.300 -0.051 0.000 1.103 265 M CA 0.222 55.495 55.300 -0.046 0.000 1.010 265 M CB -0.361 32.204 32.600 -0.059 0.000 1.457 265 M HN 0.489 nan 8.290 nan 0.000 0.486 266 S N -0.550 115.113 115.700 -0.061 0.000 2.556 266 S HA 0.063 4.929 4.470 0.660 0.000 0.216 266 S C 0.793 175.367 174.600 -0.044 0.000 0.970 266 S CA -0.074 58.086 58.200 -0.067 0.000 0.912 266 S CB -0.543 62.598 63.200 -0.099 0.000 0.790 266 S HN 0.658 nan 8.310 nan 0.000 0.504 267 N N 0.948 119.629 118.700 -0.032 0.000 2.735 267 N HA -0.198 4.937 4.740 0.660 0.000 0.248 267 N C 0.677 176.175 175.510 -0.021 0.000 1.083 267 N CA 0.262 53.300 53.050 -0.021 0.000 0.703 267 N CB -1.565 36.911 38.487 -0.017 0.000 1.005 267 N HN 1.088 nan 8.380 nan 0.000 0.550 268 G N -1.143 107.641 108.800 -0.026 0.000 2.225 268 G HA2 -0.198 4.158 3.960 0.660 0.000 0.267 268 G HA3 -0.198 4.158 3.960 0.660 0.000 0.267 268 G C 0.301 175.188 174.900 -0.022 0.000 1.024 268 G CA 0.781 45.867 45.100 -0.023 0.000 0.784 268 G HN 1.129 nan 8.290 nan 0.000 0.507 269 A N 0.226 123.028 122.820 -0.030 0.000 2.498 269 A HA 0.623 5.339 4.320 0.660 0.000 0.239 269 A C 1.220 178.796 177.584 -0.014 0.000 1.068 269 A CA 1.151 53.174 52.037 -0.023 0.000 0.766 269 A CB 0.160 19.137 19.000 -0.038 0.000 1.003 269 A HN 1.823 nan 8.150 nan 0.000 0.497 270 T N -0.196 114.362 114.554 0.006 0.000 2.788 270 T HA 0.265 5.011 4.350 0.660 0.000 0.280 270 T C 0.424 175.157 174.700 0.055 0.000 0.984 270 T CA 0.053 62.164 62.100 0.019 0.000 0.972 270 T CB 0.530 69.409 68.868 0.018 0.000 1.039 270 T HN 0.512 nan 8.240 nan 0.000 0.530 271 D N 0.256 120.701 120.400 0.075 0.000 2.178 271 D HA -0.043 4.993 4.640 0.660 0.000 0.201 271 D C 1.942 178.365 176.300 0.205 0.000 0.980 271 D CA 1.101 55.206 54.000 0.175 0.000 0.842 271 D CB -0.154 40.663 40.800 0.028 0.000 0.948 271 D HN 0.655 nan 8.370 nan 0.000 0.472 272 E N 0.607 120.870 120.200 0.106 0.000 2.152 272 E HA -0.072 4.674 4.350 0.660 0.000 0.192 272 E C 1.873 178.544 176.600 0.118 0.000 0.983 272 E CA 0.589 57.052 56.400 0.105 0.000 0.818 272 E CB -0.078 29.653 29.700 0.052 0.000 0.758 272 E HN 0.407 nan 8.360 nan 0.000 0.467 273 E N -0.330 119.923 120.200 0.089 0.000 2.152 273 E HA -0.084 4.662 4.350 0.660 0.000 0.192 273 E C 1.777 178.432 176.600 0.093 0.000 0.983 273 E CA 0.643 57.084 56.400 0.069 0.000 0.818 273 E CB 0.008 29.729 29.700 0.034 0.000 0.758 273 E HN 0.220 nan 8.360 nan 0.000 0.467 274 M N 0.901 120.570 119.600 0.116 0.000 2.132 274 M HA -0.127 4.749 4.480 0.660 0.000 0.263 274 M C 1.466 177.963 176.300 0.328 0.000 1.065 274 M CA 1.208 56.569 55.300 0.101 0.000 1.122 274 M CB -0.605 31.924 32.600 -0.117 0.000 1.365 274 M HN 0.004 nan 8.290 nan 0.000 0.411 275 D N 0.444 121.093 120.400 0.415 0.000 2.104 275 D HA -0.194 4.842 4.640 0.660 0.000 0.194 275 D C 1.928 178.376 176.300 0.247 0.000 0.994 275 D CA 1.403 55.659 54.000 0.427 0.000 0.830 275 D CB -0.252 40.748 40.800 0.333 0.000 0.959 275 D HN 0.281 nan 8.370 nan 0.000 0.452 276 E N 0.906 121.205 120.200 0.166 0.000 2.077 276 E HA -0.116 4.630 4.350 0.660 0.000 0.193 276 E C 2.028 178.674 176.600 0.078 0.000 0.989 276 E CA 1.082 57.541 56.400 0.098 0.000 0.800 276 E CB -0.028 29.713 29.700 0.068 0.000 0.746 276 E HN 0.163 nan 8.360 nan 0.000 0.452 277 R N -0.391 120.164 120.500 0.092 0.000 2.115 277 R HA 0.001 4.737 4.340 0.660 0.000 0.230 277 R C 2.280 178.608 176.300 0.046 0.000 1.111 277 R CA 1.056 57.192 56.100 0.059 0.000 0.976 277 R CB -0.280 30.060 30.300 0.068 0.000 0.870 277 R HN 0.207 nan 8.270 nan 0.000 0.445 278 A N 1.111 123.982 122.820 0.085 0.000 1.929 278 A HA -0.116 4.600 4.320 0.660 0.000 0.216 278 A C 2.012 179.619 177.584 0.039 0.000 1.176 278 A CA 0.908 52.949 52.037 0.006 0.000 0.628 278 A CB -0.230 18.740 19.000 -0.051 0.000 0.816 278 A HN 0.180 nan 8.150 nan 0.000 0.444 279 R N -0.455 120.070 120.500 0.041 0.000 2.073 279 R HA -0.108 4.628 4.340 0.660 0.000 0.234 279 R C 2.433 178.701 176.300 -0.054 0.000 1.134 279 R CA 1.649 57.730 56.100 -0.032 0.000 0.952 279 R CB -0.329 29.972 30.300 0.001 0.000 0.850 279 R HN 0.494 nan 8.270 nan 0.000 0.433 280 R N -0.121 120.366 120.500 -0.022 0.000 2.081 280 R HA -0.072 4.664 4.340 0.660 0.000 0.235 280 R C 2.525 178.812 176.300 -0.021 0.000 1.131 280 R CA 1.470 57.557 56.100 -0.022 0.000 0.960 280 R CB -0.376 29.912 30.300 -0.020 0.000 0.856 280 R HN 0.111 nan 8.270 nan 0.000 0.436 281 S N 0.930 116.605 115.700 -0.042 0.000 2.368 281 S HA -0.101 4.765 4.470 0.660 0.000 0.224 281 S C 1.870 176.467 174.600 -0.005 0.000 1.029 281 S CA 0.868 59.038 58.200 -0.049 0.000 0.988 281 S CB -0.137 63.014 63.200 -0.082 0.000 0.838 281 S HN 0.202 nan 8.310 nan 0.000 0.462 282 L N 1.976 123.158 121.223 -0.069 0.000 2.017 282 L HA -0.028 4.708 4.340 0.660 0.000 0.208 282 L C 2.423 179.202 176.870 -0.152 0.000 1.073 282 L CA 2.270 57.005 54.840 -0.174 0.000 0.745 282 L CB -1.244 40.515 42.059 -0.499 0.000 0.894 282 L HN 0.326 nan 8.230 nan 0.000 0.432 283 Q N -0.982 118.747 119.800 -0.118 0.000 2.084 283 Q HA -0.264 4.472 4.340 0.660 0.000 0.202 283 Q C 2.133 178.075 176.000 -0.096 0.000 0.978 283 Q CA 2.185 57.926 55.803 -0.105 0.000 0.844 283 Q CB -0.729 27.968 28.738 -0.068 0.000 0.898 283 Q HN 0.553 nan 8.270 nan 0.000 0.426 284 F N -0.557 119.277 119.950 -0.193 0.000 2.095 284 F HA -0.205 4.717 4.527 0.659 0.000 0.298 284 F C 1.834 177.443 175.800 -0.319 0.000 1.104 284 F CA 1.628 59.492 58.000 -0.226 0.000 1.232 284 F CB -0.456 38.404 39.000 -0.234 0.000 0.987 284 F HN -0.026 nan 8.300 nan 0.000 0.475 285 V N 1.026 120.795 119.914 -0.242 0.000 2.295 285 V HA -0.286 4.230 4.120 0.660 0.000 0.246 285 V C 2.520 178.310 176.094 -0.508 0.000 1.049 285 V CA 2.278 64.319 62.300 -0.432 0.000 1.024 285 V CB -0.693 31.070 31.823 -0.101 0.000 0.648 285 V HN 0.288 nan 8.190 nan 0.000 0.447 286 R N -0.162 120.151 120.500 -0.312 0.000 2.096 286 R HA -0.154 4.582 4.340 0.660 0.000 0.235 286 R C 2.048 178.164 176.300 -0.306 0.000 1.127 286 R CA 1.589 57.532 56.100 -0.262 0.000 0.968 286 R CB -0.433 29.756 30.300 -0.186 0.000 0.861 286 R HN 0.533 nan 8.270 nan 0.000 0.440 287 D N 0.523 120.713 120.400 -0.349 0.000 2.117 287 D HA -0.120 4.916 4.640 0.660 0.000 0.197 287 D C 1.739 177.792 176.300 -0.412 0.000 0.987 287 D CA 1.078 54.880 54.000 -0.329 0.000 0.829 287 D CB 0.032 40.644 40.800 -0.313 0.000 0.961 287 D HN 0.009 nan 8.370 nan 0.000 0.460 288 K N 0.419 120.423 120.400 -0.659 0.000 2.148 288 K HA 0.018 4.734 4.320 0.660 0.000 0.204 288 K C 2.266 178.542 176.600 -0.540 0.000 1.050 288 K CA 0.197 56.056 56.287 -0.713 0.000 0.942 288 K CB -0.288 31.441 32.500 -1.285 0.000 0.724 288 K HN 0.269 nan 8.250 nan 0.000 0.446 289 L N 0.687 121.600 121.223 -0.517 0.000 2.313 289 L HA 0.001 4.737 4.340 0.660 0.000 0.214 289 L C 1.391 178.171 176.870 -0.149 0.000 1.119 289 L CA 0.004 54.693 54.840 -0.252 0.000 0.809 289 L CB -0.388 41.559 42.059 -0.186 0.000 0.933 289 L HN -0.018 nan 8.230 nan 0.000 0.449 290 A N 0.000 122.716 122.820 -0.174 0.000 2.254 290 A HA 0.000 4.716 4.320 0.660 0.000 0.244 290 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 290 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486