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_B 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 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 N N 1.832 120.523 118.700 -0.016 0.000 2.258 2 N HA 0.432 5.204 4.740 0.055 0.000 0.299 2 N C -1.444 174.091 175.510 0.041 0.000 1.047 2 N CA -0.678 52.372 53.050 -0.001 0.000 0.814 2 N CB 2.445 40.965 38.487 0.055 0.000 1.413 2 N HN 0.237 nan 8.380 nan 0.000 0.478 3 K N 1.248 121.682 120.400 0.057 0.000 2.312 3 K HA 0.300 4.653 4.320 0.055 0.000 0.287 3 K C -0.490 176.201 176.600 0.152 0.000 1.062 3 K CA -0.300 56.041 56.287 0.089 0.000 0.934 3 K CB 0.980 33.530 32.500 0.084 0.000 1.027 3 K HN 0.225 nan 8.250 nan 0.000 0.478 4 V N 2.730 122.742 119.914 0.163 0.000 2.394 4 V HA 0.473 4.626 4.120 0.055 0.000 0.282 4 V C 0.630 176.930 176.094 0.342 0.000 1.031 4 V CA -0.634 61.807 62.300 0.236 0.000 0.881 4 V CB 1.444 33.377 31.823 0.182 0.000 0.982 4 V HN 0.964 nan 8.190 nan 0.000 0.451 5 G N 3.472 112.466 108.800 0.323 0.000 2.816 5 G HA2 0.743 4.736 3.960 0.055 0.000 0.288 5 G HA3 0.743 4.736 3.960 0.055 0.000 0.288 5 G C -1.301 173.531 174.900 -0.112 0.000 1.334 5 G CA -0.833 44.397 45.100 0.215 0.000 0.978 5 G HN 0.560 nan 8.290 nan 0.000 0.493 6 M N 0.221 119.530 119.600 -0.485 0.000 2.393 6 M HA 0.674 5.187 4.480 0.055 0.000 0.316 6 M C -1.470 174.683 176.300 -0.244 0.000 1.087 6 M CA -1.296 53.595 55.300 -0.681 0.000 0.937 6 M CB 1.663 33.447 32.600 -1.359 0.000 1.668 6 M HN 0.334 nan 8.290 nan 0.000 0.438 7 F N 5.256 125.021 119.950 -0.308 0.000 2.538 7 F HA 0.157 4.716 4.527 0.054 0.000 0.371 7 F C 0.655 176.444 175.800 -0.019 0.000 1.087 7 F CA 0.399 58.336 58.000 -0.106 0.000 1.250 7 F CB 0.618 39.485 39.000 -0.222 0.000 1.110 7 F HN 0.754 nan 8.300 nan 0.000 0.570 8 Y N 1.967 121.967 120.300 -0.501 0.000 2.384 8 Y HA -0.119 4.464 4.550 0.055 0.000 0.289 8 Y C 1.718 177.575 175.900 -0.072 0.000 1.152 8 Y CA 1.349 59.308 58.100 -0.235 0.000 1.258 8 Y CB -1.968 36.355 38.460 -0.229 0.000 0.979 8 Y HN 0.514 nan 8.280 nan 0.000 0.549 9 T N -3.397 110.800 114.554 -0.595 0.000 3.235 9 T HA -0.014 4.368 4.350 0.055 0.000 0.251 9 T C 1.391 175.995 174.700 -0.160 0.000 1.060 9 T CA 0.025 61.853 62.100 -0.453 0.000 0.949 9 T CB -1.204 67.426 68.868 -0.396 0.000 1.020 9 T HN 0.624 nan 8.240 nan 0.000 0.564 10 Y N 0.968 121.077 120.300 -0.318 0.000 2.102 10 Y HA -0.250 4.333 4.550 0.054 0.000 0.280 10 Y C 1.850 177.455 175.900 -0.491 0.000 1.178 10 Y CA 1.676 59.446 58.100 -0.551 0.000 1.146 10 Y CB -0.140 37.731 38.460 -0.983 0.000 0.968 10 Y HN 0.309 nan 8.280 nan 0.000 0.504 11 W N -0.799 120.360 121.300 -0.235 0.000 2.704 11 W HA 0.172 4.865 4.660 0.054 0.000 0.266 11 W C 1.169 177.549 176.519 -0.231 0.000 1.266 11 W CA 0.637 57.806 57.345 -0.293 0.000 1.377 11 W CB -0.580 28.771 29.460 -0.181 0.000 1.082 11 W HN -0.069 nan 8.180 nan 0.000 0.608 12 S N 0.538 116.237 115.700 -0.001 0.000 2.616 12 S HA 0.223 4.725 4.470 0.055 0.000 0.277 12 S C 1.056 175.557 174.600 -0.165 0.000 1.234 12 S CA 0.032 58.177 58.200 -0.092 0.000 1.028 12 S CB 1.515 64.632 63.200 -0.139 0.000 0.988 12 S HN 0.126 nan 8.310 nan 0.000 0.522 13 T N 0.315 114.776 114.554 -0.156 0.000 3.054 13 T HA 0.377 4.759 4.350 0.055 0.000 0.255 13 T C -0.042 174.506 174.700 -0.252 0.000 1.035 13 T CA -0.312 61.672 62.100 -0.193 0.000 0.941 13 T CB 0.024 68.814 68.868 -0.129 0.000 1.026 13 T HN 0.464 nan 8.240 nan 0.000 0.533 14 E N 0.008 120.071 120.200 -0.229 0.000 2.277 14 E HA 0.315 4.698 4.350 0.055 0.000 0.266 14 E C -0.526 175.965 176.600 -0.182 0.000 0.901 14 E CA -0.862 55.429 56.400 -0.181 0.000 0.782 14 E CB 1.252 30.940 29.700 -0.021 0.000 1.228 14 E HN 0.370 nan 8.360 nan 0.000 0.424 15 W N 0.464 121.847 121.300 0.137 0.000 2.595 15 W HA 0.029 4.725 4.660 0.060 0.000 0.257 15 W C 1.016 177.734 176.519 0.333 0.000 1.267 15 W CA -0.166 57.331 57.345 0.254 0.000 1.300 15 W CB 0.216 29.878 29.460 0.336 0.000 1.120 15 W HN 0.268 nan 8.180 nan 0.000 0.618 16 M N 1.318 121.162 119.600 0.407 0.000 2.264 16 M HA 0.454 4.967 4.480 0.055 0.000 0.352 16 M C -0.316 176.059 176.300 0.126 0.000 1.173 16 M CA -1.327 54.187 55.300 0.356 0.000 1.075 16 M CB 0.583 33.366 32.600 0.305 0.000 1.621 16 M HN -0.121 nan 8.290 nan 0.000 0.457 17 V N 0.957 120.847 119.914 -0.040 0.000 3.181 17 V HA 0.643 4.796 4.120 0.055 0.000 0.307 17 V C -1.130 174.853 176.094 -0.185 0.000 1.310 17 V CA -1.014 61.174 62.300 -0.188 0.000 1.067 17 V CB 1.829 33.460 31.823 -0.319 0.000 1.081 17 V HN 0.756 nan 8.190 nan 0.000 0.453 18 D N 0.144 120.476 120.400 -0.114 0.000 2.422 18 D HA 0.323 4.996 4.640 0.055 0.000 0.227 18 D C 0.623 176.914 176.300 -0.015 0.000 1.190 18 D CA -0.159 53.844 54.000 0.006 0.000 0.905 18 D CB 0.347 41.146 40.800 -0.002 0.000 1.034 18 D HN 0.463 nan 8.370 nan 0.000 0.507 19 F N 3.436 123.476 119.950 0.150 0.000 2.095 19 F HA -0.079 4.481 4.527 0.056 0.000 0.298 19 F C -0.550 175.308 175.800 0.097 0.000 1.104 19 F CA 0.982 59.075 58.000 0.155 0.000 1.232 19 F CB -1.361 37.766 39.000 0.212 0.000 0.987 19 F HN 0.408 nan 8.300 nan 0.000 0.475 20 P HA -0.177 nan 4.420 nan 0.000 0.215 20 P C 1.499 178.843 177.300 0.074 0.000 1.157 20 P CA 2.233 65.418 63.100 0.141 0.000 0.868 20 P CB -0.191 31.576 31.700 0.112 0.000 0.788 21 A N -1.049 121.795 122.820 0.040 0.000 1.933 21 A HA -0.165 4.188 4.320 0.055 0.000 0.218 21 A C 2.192 179.743 177.584 -0.056 0.000 1.175 21 A CA 2.294 54.318 52.037 -0.022 0.000 0.628 21 A CB -1.856 17.115 19.000 -0.049 0.000 0.814 21 A HN 0.158 nan 8.150 nan 0.000 0.444 22 T N 0.185 114.719 114.554 -0.033 0.000 2.821 22 T HA 0.051 4.434 4.350 0.055 0.000 0.267 22 T C 2.211 176.942 174.700 0.051 0.000 1.046 22 T CA 1.334 63.419 62.100 -0.024 0.000 1.139 22 T CB -0.367 68.510 68.868 0.014 0.000 0.871 22 T HN 0.580 nan 8.240 nan 0.000 0.454 23 A N 2.020 124.888 122.820 0.080 0.000 1.877 23 A HA -0.116 4.237 4.320 0.055 0.000 0.216 23 A C 2.263 179.890 177.584 0.072 0.000 1.186 23 A CA 1.471 53.564 52.037 0.092 0.000 0.620 23 A CB -0.415 18.644 19.000 0.098 0.000 0.822 23 A HN 0.439 nan 8.150 nan 0.000 0.443 24 K N -0.855 119.569 120.400 0.041 0.000 2.057 24 K HA -0.162 4.191 4.320 0.055 0.000 0.207 24 K C 2.379 178.992 176.600 0.021 0.000 1.049 24 K CA 1.552 57.854 56.287 0.026 0.000 0.931 24 K CB -0.174 32.328 32.500 0.003 0.000 0.714 24 K HN 0.455 nan 8.250 nan 0.000 0.440 25 R N 0.868 121.350 120.500 -0.030 0.000 2.066 25 R HA -0.086 4.287 4.340 0.055 0.000 0.232 25 R C 2.201 178.580 176.300 0.130 0.000 1.131 25 R CA 1.080 57.140 56.100 -0.066 0.000 0.955 25 R CB -0.014 30.055 30.300 -0.386 0.000 0.851 25 R HN 0.068 nan 8.270 nan 0.000 0.432 26 I N 0.913 121.608 120.570 0.209 0.000 2.226 26 I HA -0.190 4.012 4.170 0.055 0.000 0.245 26 I C 2.455 178.769 176.117 0.328 0.000 1.100 26 I CA 1.488 62.985 61.300 0.329 0.000 1.374 26 I CB -1.382 36.735 38.000 0.195 0.000 1.057 26 I HN 0.285 nan 8.210 nan 0.000 0.413 27 A N 0.872 123.812 122.820 0.201 0.000 1.902 27 A HA -0.096 4.257 4.320 0.055 0.000 0.217 27 A C 2.476 180.141 177.584 0.134 0.000 1.181 27 A CA 1.749 53.882 52.037 0.161 0.000 0.623 27 A CB -1.319 17.742 19.000 0.101 0.000 0.818 27 A HN 0.429 nan 8.150 nan 0.000 0.443 28 G N -0.396 108.475 108.800 0.117 0.000 2.448 28 G HA2 -0.111 3.882 3.960 0.055 0.000 0.219 28 G HA3 -0.111 3.882 3.960 0.055 0.000 0.219 28 G C 1.348 176.307 174.900 0.097 0.000 1.127 28 G CA 0.935 46.085 45.100 0.084 0.000 0.766 28 G HN 0.460 nan 8.290 nan 0.000 0.552 29 L N -0.172 121.154 121.223 0.172 0.000 2.554 29 L HA 0.256 4.629 4.340 0.055 0.000 0.226 29 L C 2.061 178.908 176.870 -0.038 0.000 1.137 29 L CA 0.566 55.490 54.840 0.140 0.000 0.863 29 L CB 0.114 42.374 42.059 0.336 0.000 0.985 29 L HN 0.396 nan 8.230 nan 0.000 0.451 30 G N -0.806 107.986 108.800 -0.014 0.000 2.184 30 G HA2 -0.246 3.747 3.960 0.055 0.000 0.206 30 G HA3 -0.246 3.747 3.960 0.055 0.000 0.206 30 G C 0.113 174.918 174.900 -0.159 0.000 0.995 30 G CA -0.665 44.363 45.100 -0.121 0.000 0.651 30 G HN 0.104 nan 8.290 nan 0.000 0.511 31 F N 1.946 121.912 119.950 0.027 0.000 2.459 31 F HA 0.355 4.916 4.527 0.056 0.000 0.346 31 F C 1.471 177.291 175.800 0.032 0.000 1.128 31 F CA 0.325 58.342 58.000 0.027 0.000 1.268 31 F CB 0.700 39.721 39.000 0.034 0.000 1.161 31 F HN -0.008 nan 8.300 nan 0.000 0.583 32 D N 1.561 122.092 120.400 0.218 0.000 2.346 32 D HA 0.083 4.756 4.640 0.055 0.000 0.206 32 D C 0.100 176.483 176.300 0.139 0.000 1.001 32 D CA 0.691 54.772 54.000 0.135 0.000 0.871 32 D CB 0.583 41.440 40.800 0.095 0.000 0.943 32 D HN 0.225 nan 8.370 nan 0.000 0.518 33 L N -0.184 121.149 121.223 0.184 0.000 2.469 33 L HA 0.508 4.881 4.340 0.055 0.000 0.256 33 L C -1.880 175.044 176.870 0.089 0.000 1.006 33 L CA -0.749 54.167 54.840 0.126 0.000 0.832 33 L CB 2.940 45.079 42.059 0.133 0.000 1.421 33 L HN -0.210 nan 8.230 nan 0.000 0.410 34 M N 2.969 122.598 119.600 0.047 0.000 2.267 34 M HA 0.478 4.991 4.480 0.055 0.000 0.289 34 M C -1.665 174.629 176.300 -0.010 0.000 1.043 34 M CA -0.354 54.951 55.300 0.008 0.000 0.928 34 M CB 1.741 34.356 32.600 0.026 0.000 1.613 34 M HN 0.774 nan 8.290 nan 0.000 0.450 35 E N 6.144 126.338 120.200 -0.010 0.000 2.151 35 E HA 0.587 4.970 4.350 0.055 0.000 0.275 35 E C -1.431 175.018 176.600 -0.250 0.000 0.936 35 E CA -0.703 55.679 56.400 -0.029 0.000 0.777 35 E CB 1.206 31.037 29.700 0.217 0.000 1.108 35 E HN 0.746 nan 8.360 nan 0.000 0.401 36 I N 0.710 121.071 120.570 -0.348 0.000 2.603 36 I HA 0.516 4.718 4.170 0.055 0.000 0.300 36 I C -0.174 175.646 176.117 -0.495 0.000 1.017 36 I CA -0.970 59.881 61.300 -0.749 0.000 1.098 36 I CB 2.054 39.626 38.000 -0.713 0.000 1.279 36 I HN 0.303 nan 8.210 nan 0.000 0.437 37 S N 4.050 119.458 115.700 -0.487 0.000 2.565 37 S HA 0.445 4.948 4.470 0.055 0.000 0.274 37 S C 0.581 175.160 174.600 -0.034 0.000 1.309 37 S CA -0.637 57.560 58.200 -0.004 0.000 1.043 37 S CB 0.842 64.240 63.200 0.331 0.000 0.939 37 S HN 0.725 nan 8.310 nan 0.000 0.504 38 L N 4.530 125.779 121.223 0.044 0.000 2.592 38 L HA 0.234 4.607 4.340 0.055 0.000 0.227 38 L C 2.434 179.451 176.870 0.245 0.000 1.127 38 L CA 0.332 55.251 54.840 0.132 0.000 0.884 38 L CB -0.777 41.342 42.059 0.100 0.000 1.065 38 L HN 0.949 nan 8.230 nan 0.000 0.457 39 G N 0.694 109.616 108.800 0.203 0.000 2.628 39 G HA2 -0.280 3.713 3.960 0.055 0.000 0.217 39 G HA3 -0.280 3.713 3.960 0.055 0.000 0.217 39 G C 1.380 176.455 174.900 0.292 0.000 1.240 39 G CA 0.888 46.124 45.100 0.226 0.000 0.792 39 G HN 0.427 nan 8.290 nan 0.000 0.593 40 E N -0.631 119.762 120.200 0.322 0.000 2.250 40 E HA 0.082 4.465 4.350 0.055 0.000 0.192 40 E C 2.097 178.875 176.600 0.296 0.000 0.986 40 E CA -0.101 56.493 56.400 0.325 0.000 0.849 40 E CB -0.073 29.859 29.700 0.388 0.000 0.797 40 E HN 0.439 nan 8.360 nan 0.000 0.482 41 F N 1.883 121.922 119.950 0.148 0.000 2.161 41 F HA -0.260 4.299 4.527 0.054 0.000 0.300 41 F C 2.351 178.122 175.800 -0.048 0.000 1.089 41 F CA 1.925 59.867 58.000 -0.097 0.000 1.282 41 F CB -0.199 38.587 39.000 -0.358 0.000 1.010 41 F HN 0.059 nan 8.300 nan 0.000 0.485 42 H N 0.384 119.510 119.070 0.094 0.000 2.426 42 H HA -0.145 4.440 4.556 0.049 0.000 0.298 42 H C 1.543 176.830 175.328 -0.068 0.000 1.107 42 H CA 2.147 58.200 56.048 0.008 0.000 1.298 42 H CB -0.445 29.377 29.762 0.100 0.000 1.377 42 H HN 0.199 nan 8.280 nan 0.000 0.519 43 N N 0.122 118.766 118.700 -0.094 0.000 2.398 43 N HA 0.048 4.821 4.740 0.055 0.000 0.188 43 N C -0.096 175.313 175.510 -0.167 0.000 1.122 43 N CA 0.074 53.047 53.050 -0.129 0.000 0.866 43 N CB 0.300 38.804 38.487 0.029 0.000 0.970 43 N HN 0.326 nan 8.380 nan 0.000 0.462 44 L N 0.800 121.859 121.223 -0.273 0.000 2.466 44 L HA 0.127 4.500 4.340 0.055 0.000 0.257 44 L C 1.139 177.843 176.870 -0.277 0.000 1.189 44 L CA -0.486 54.194 54.840 -0.267 0.000 0.813 44 L CB 0.371 42.185 42.059 -0.408 0.000 1.118 44 L HN 0.079 nan 8.230 nan 0.000 0.471 45 S N -0.557 115.029 115.700 -0.189 0.000 2.573 45 S HA -0.018 4.485 4.470 0.055 0.000 0.277 45 S C 0.610 175.098 174.600 -0.187 0.000 1.346 45 S CA -0.652 57.456 58.200 -0.154 0.000 1.034 45 S CB 0.789 63.932 63.200 -0.095 0.000 0.879 45 S HN 0.579 nan 8.310 nan 0.000 0.528 46 D N 2.040 122.352 120.400 -0.146 0.000 2.123 46 D HA -0.102 4.571 4.640 0.055 0.000 0.196 46 D C 2.234 178.470 176.300 -0.108 0.000 0.992 46 D CA 1.838 55.760 54.000 -0.131 0.000 0.833 46 D CB -0.924 39.824 40.800 -0.087 0.000 0.954 46 D HN 0.739 nan 8.370 nan 0.000 0.455 47 A N 1.119 123.890 122.820 -0.083 0.000 1.908 47 A HA -0.235 4.117 4.320 0.055 0.000 0.218 47 A C 2.101 179.649 177.584 -0.060 0.000 1.181 47 A CA 1.663 53.666 52.037 -0.057 0.000 0.627 47 A CB -0.440 18.535 19.000 -0.040 0.000 0.818 47 A HN 0.157 nan 8.150 nan 0.000 0.445 48 K N -0.267 120.080 120.400 -0.088 0.000 2.097 48 K HA -0.129 4.223 4.320 0.055 0.000 0.206 48 K C 2.088 178.626 176.600 -0.104 0.000 1.049 48 K CA 1.608 57.846 56.287 -0.082 0.000 0.933 48 K CB -0.138 32.295 32.500 -0.112 0.000 0.717 48 K HN 0.458 nan 8.250 nan 0.000 0.442 49 K N 0.436 120.714 120.400 -0.203 0.000 2.025 49 K HA -0.104 4.249 4.320 0.055 0.000 0.207 49 K C 2.127 178.741 176.600 0.023 0.000 1.049 49 K CA 1.207 57.414 56.287 -0.134 0.000 0.933 49 K CB -0.066 32.298 32.500 -0.227 0.000 0.714 49 K HN 0.096 nan 8.250 nan 0.000 0.438 50 R N 0.961 121.448 120.500 -0.023 0.000 2.120 50 R HA -0.136 4.237 4.340 0.055 0.000 0.234 50 R C 2.301 178.607 176.300 0.009 0.000 1.123 50 R CA 1.131 57.226 56.100 -0.009 0.000 0.975 50 R CB -0.132 30.153 30.300 -0.025 0.000 0.866 50 R HN 0.361 nan 8.270 nan 0.000 0.446 51 E N 1.021 121.230 120.200 0.015 0.000 2.077 51 E HA -0.208 4.175 4.350 0.055 0.000 0.193 51 E C 1.911 178.547 176.600 0.059 0.000 0.989 51 E CA 0.882 57.302 56.400 0.033 0.000 0.800 51 E CB 0.044 29.766 29.700 0.036 0.000 0.746 51 E HN 0.126 nan 8.360 nan 0.000 0.452 52 L N 1.780 123.059 121.223 0.093 0.000 2.046 52 L HA -0.175 4.198 4.340 0.055 0.000 0.208 52 L C 2.327 179.232 176.870 0.059 0.000 1.077 52 L CA 1.960 56.869 54.840 0.115 0.000 0.747 52 L CB -0.527 41.636 42.059 0.173 0.000 0.896 52 L HN -0.000 nan 8.230 nan 0.000 0.432 53 K N -0.658 119.765 120.400 0.038 0.000 2.032 53 K HA -0.192 4.161 4.320 0.055 0.000 0.209 53 K C 1.999 178.601 176.600 0.004 0.000 1.048 53 K CA 1.488 57.777 56.287 0.003 0.000 0.927 53 K CB -0.289 32.201 32.500 -0.016 0.000 0.712 53 K HN 0.456 nan 8.250 nan 0.000 0.441 54 A N 0.717 123.542 122.820 0.009 0.000 1.883 54 A HA -0.131 4.222 4.320 0.055 0.000 0.217 54 A C 2.277 179.871 177.584 0.016 0.000 1.186 54 A CA 1.816 53.858 52.037 0.008 0.000 0.624 54 A CB -0.743 18.262 19.000 0.008 0.000 0.822 54 A HN 0.195 nan 8.150 nan 0.000 0.444 55 V N -0.200 119.731 119.914 0.029 0.000 2.295 55 V HA -0.241 3.912 4.120 0.055 0.000 0.246 55 V C 3.066 179.180 176.094 0.033 0.000 1.049 55 V CA 1.981 64.302 62.300 0.035 0.000 1.024 55 V CB -1.261 30.594 31.823 0.052 0.000 0.648 55 V HN 0.632 nan 8.190 nan 0.000 0.447 56 A N -0.078 122.762 122.820 0.034 0.000 1.877 56 A HA -0.258 4.095 4.320 0.055 0.000 0.216 56 A C 1.993 179.588 177.584 0.019 0.000 1.186 56 A CA 2.074 54.129 52.037 0.029 0.000 0.620 56 A CB -0.690 18.321 19.000 0.019 0.000 0.822 56 A HN 0.533 nan 8.150 nan 0.000 0.443 57 D N -0.103 120.302 120.400 0.009 0.000 2.123 57 D HA -0.164 4.509 4.640 0.055 0.000 0.196 57 D C 1.696 178.002 176.300 0.009 0.000 0.992 57 D CA 1.462 55.464 54.000 0.004 0.000 0.833 57 D CB -0.434 40.363 40.800 -0.005 0.000 0.954 57 D HN 0.598 nan 8.370 nan 0.000 0.455 58 D N 0.233 120.640 120.400 0.012 0.000 2.178 58 D HA -0.118 4.555 4.640 0.055 0.000 0.201 58 D C 1.974 178.284 176.300 0.016 0.000 0.980 58 D CA 0.475 54.482 54.000 0.012 0.000 0.842 58 D CB 0.085 40.892 40.800 0.013 0.000 0.948 58 D HN 0.216 nan 8.370 nan 0.000 0.472 59 L N -0.328 120.909 121.223 0.023 0.000 2.492 59 L HA 0.121 4.494 4.340 0.055 0.000 0.223 59 L C 1.713 178.600 176.870 0.029 0.000 1.132 59 L CA 0.613 55.471 54.840 0.029 0.000 0.850 59 L CB -0.036 42.046 42.059 0.039 0.000 0.966 59 L HN 0.205 nan 8.230 nan 0.000 0.454 60 G N 1.021 109.835 108.800 0.024 0.000 2.147 60 G HA2 -0.298 3.695 3.960 0.055 0.000 0.244 60 G HA3 -0.298 3.695 3.960 0.055 0.000 0.244 60 G C -0.178 174.742 174.900 0.032 0.000 1.005 60 G CA 0.191 45.304 45.100 0.023 0.000 0.713 60 G HN 0.191 nan 8.290 nan 0.000 0.515 61 L N 1.714 122.960 121.223 0.038 0.000 2.289 61 L HA 0.747 5.119 4.340 0.055 0.000 0.285 61 L C 0.550 177.440 176.870 0.035 0.000 1.049 61 L CA -0.213 54.657 54.840 0.050 0.000 0.804 61 L CB 1.385 43.481 42.059 0.062 0.000 1.195 61 L HN 0.085 nan 8.230 nan 0.000 0.428 62 T N 4.327 118.904 114.554 0.038 0.000 2.856 62 T HA 0.510 4.893 4.350 0.055 0.000 0.292 62 T C -0.440 174.267 174.700 0.011 0.000 0.980 62 T CA -0.324 61.788 62.100 0.020 0.000 1.091 62 T CB 1.172 70.057 68.868 0.028 0.000 0.936 62 T HN 0.384 nan 8.240 nan 0.000 0.503 63 V N 5.278 125.180 119.914 -0.021 0.000 2.495 63 V HA 0.600 4.753 4.120 0.055 0.000 0.298 63 V C 0.057 176.108 176.094 -0.072 0.000 1.031 63 V CA -0.846 61.422 62.300 -0.054 0.000 0.871 63 V CB 1.293 33.060 31.823 -0.093 0.000 0.988 63 V HN 0.931 nan 8.190 nan 0.000 0.432 64 M N 3.852 123.405 119.600 -0.078 0.000 2.761 64 M HA 0.888 5.401 4.480 0.055 0.000 0.305 64 M C -1.141 175.092 176.300 -0.112 0.000 1.235 64 M CA -0.332 54.917 55.300 -0.085 0.000 0.850 64 M CB 2.267 34.814 32.600 -0.088 0.000 1.744 64 M HN 0.477 nan 8.290 nan 0.000 0.480 65 C N 0.520 119.774 119.300 -0.078 0.000 2.848 65 C HA 0.978 5.471 4.460 0.055 0.000 0.317 65 C C -0.085 174.891 174.990 -0.022 0.000 1.260 65 C CA -0.688 58.296 59.018 -0.057 0.000 1.656 65 C CB 1.273 29.007 27.740 -0.011 0.000 2.174 65 C HN 1.189 nan 8.230 nan 0.000 0.479 66 C N 0.755 120.041 119.300 -0.023 0.000 3.291 66 C HA 0.954 5.447 4.460 0.055 0.000 0.316 66 C C -1.254 173.683 174.990 -0.089 0.000 1.391 66 C CA -0.492 58.455 59.018 -0.120 0.000 1.394 66 C CB 0.605 28.377 27.740 0.054 0.000 1.744 66 C HN 0.996 nan 8.230 nan 0.000 0.461 67 I N -0.358 120.080 120.570 -0.220 0.000 2.984 67 I HA 0.747 4.949 4.170 0.055 0.000 0.303 67 I C -0.377 175.623 176.117 -0.196 0.000 1.381 67 I CA 0.076 61.306 61.300 -0.116 0.000 0.988 67 I CB 2.303 40.308 38.000 0.008 0.000 1.307 67 I HN 1.388 nan 8.210 nan 0.000 0.460 68 G N 6.070 114.821 108.800 -0.081 0.000 2.990 68 G HA2 0.524 4.517 3.960 0.055 0.000 0.300 68 G HA3 0.524 4.517 3.960 0.055 0.000 0.300 68 G C -0.968 174.011 174.900 0.132 0.000 1.498 68 G CA -0.492 44.599 45.100 -0.015 0.000 1.074 68 G HN 0.619 nan 8.290 nan 0.000 0.542 69 L N 1.686 122.949 121.223 0.067 0.000 2.525 69 L HA 0.100 4.473 4.340 0.055 0.000 0.278 69 L C 0.924 177.879 176.870 0.142 0.000 1.218 69 L CA 0.257 55.183 54.840 0.143 0.000 0.878 69 L CB 0.485 42.576 42.059 0.054 0.000 1.127 69 L HN 0.354 nan 8.230 nan 0.000 0.492 70 K N 1.082 121.557 120.400 0.125 0.000 2.168 70 K HA 0.083 4.436 4.320 0.055 0.000 0.258 70 K C 1.286 177.866 176.600 -0.033 0.000 1.010 70 K CA 0.076 56.354 56.287 -0.014 0.000 0.929 70 K CB 0.970 33.367 32.500 -0.172 0.000 0.998 70 K HN 0.726 nan 8.250 nan 0.000 0.479 71 S N 0.917 116.589 115.700 -0.046 0.000 2.402 71 S HA -0.194 4.309 4.470 0.055 0.000 0.233 71 S C 1.427 176.007 174.600 -0.034 0.000 1.030 71 S CA 1.472 59.668 58.200 -0.006 0.000 1.003 71 S CB -0.339 62.858 63.200 -0.005 0.000 0.813 71 S HN 0.758 nan 8.310 nan 0.000 0.477 72 E N 0.674 120.758 120.200 -0.194 0.000 2.478 72 E HA -0.134 4.249 4.350 0.055 0.000 0.198 72 E C 0.466 177.000 176.600 -0.111 0.000 1.046 72 E CA 0.706 56.962 56.400 -0.239 0.000 0.870 72 E CB -0.510 28.917 29.700 -0.456 0.000 0.818 72 E HN 0.895 nan 8.360 nan 0.000 0.527 73 Y N 0.830 121.162 120.300 0.053 0.000 2.660 73 Y HA 0.177 4.745 4.550 0.030 0.000 0.254 73 Y C 0.312 176.357 175.900 0.242 0.000 1.176 73 Y CA -1.119 57.061 58.100 0.134 0.000 1.195 73 Y CB 0.647 39.152 38.460 0.074 0.000 1.190 73 Y HN -0.119 nan 8.280 nan 0.000 0.535 74 D N 0.877 121.466 120.400 0.315 0.000 2.402 74 D HA -0.099 4.573 4.640 0.055 0.000 0.268 74 D C 0.761 177.317 176.300 0.426 0.000 1.294 74 D CA 0.502 54.682 54.000 0.299 0.000 0.945 74 D CB 0.189 41.126 40.800 0.228 0.000 1.112 74 D HN 0.122 nan 8.370 nan 0.000 0.517 75 F N 2.574 122.630 119.950 0.176 0.000 2.333 75 F HA -0.088 4.469 4.527 0.049 0.000 0.300 75 F C 2.337 178.237 175.800 0.167 0.000 1.083 75 F CA 0.898 59.007 58.000 0.181 0.000 1.395 75 F CB -0.592 38.544 39.000 0.227 0.000 1.056 75 F HN 0.532 nan 8.300 nan 0.000 0.529 76 A N -1.401 121.638 122.820 0.366 0.000 2.308 76 A HA 0.116 4.469 4.320 0.055 0.000 0.217 76 A C 1.323 179.061 177.584 0.257 0.000 1.216 76 A CA 0.219 52.433 52.037 0.296 0.000 0.864 76 A CB -0.524 18.666 19.000 0.317 0.000 0.902 76 A HN 0.113 nan 8.150 nan 0.000 0.499 77 S N 1.264 117.110 115.700 0.243 0.000 2.552 77 S HA 0.155 4.657 4.470 0.055 0.000 0.289 77 S C -0.937 173.705 174.600 0.069 0.000 1.304 77 S CA -0.628 57.687 58.200 0.192 0.000 1.063 77 S CB 0.713 64.019 63.200 0.176 0.000 0.848 77 S HN 0.328 nan 8.310 nan 0.000 0.499 78 P HA -0.007 nan 4.420 nan 0.000 0.233 78 P C -0.029 177.269 177.300 -0.004 0.000 1.167 78 P CA 0.410 63.476 63.100 -0.057 0.000 0.770 78 P CB -0.067 31.586 31.700 -0.080 0.000 0.837 79 D N 1.064 121.485 120.400 0.035 0.000 2.365 79 D HA 0.022 4.694 4.640 0.055 0.000 0.237 79 D C 1.267 177.591 176.300 0.039 0.000 1.190 79 D CA -0.186 53.837 54.000 0.038 0.000 0.867 79 D CB 0.887 41.720 40.800 0.054 0.000 1.050 79 D HN -0.060 nan 8.370 nan 0.000 0.491 80 K N 2.282 122.695 120.400 0.022 0.000 2.152 80 K HA -0.196 4.157 4.320 0.055 0.000 0.206 80 K C 1.644 178.263 176.600 0.032 0.000 1.048 80 K CA 1.662 57.959 56.287 0.017 0.000 0.933 80 K CB 0.086 32.588 32.500 0.003 0.000 0.721 80 K HN 0.377 nan 8.250 nan 0.000 0.447 81 S N -0.171 115.553 115.700 0.039 0.000 2.399 81 S HA -0.104 4.399 4.470 0.055 0.000 0.231 81 S C 1.956 176.604 174.600 0.079 0.000 1.022 81 S CA 1.280 59.511 58.200 0.051 0.000 0.983 81 S CB -0.423 62.804 63.200 0.046 0.000 0.803 81 S HN 0.142 nan 8.310 nan 0.000 0.480 82 V N 2.380 122.347 119.914 0.088 0.000 2.323 82 V HA -0.068 4.084 4.120 0.055 0.000 0.244 82 V C 2.938 179.132 176.094 0.167 0.000 1.041 82 V CA 1.816 64.194 62.300 0.130 0.000 1.025 82 V CB -0.739 31.158 31.823 0.123 0.000 0.656 82 V HN 0.465 nan 8.190 nan 0.000 0.451 83 R N 0.091 120.661 120.500 0.117 0.000 2.081 83 R HA -0.157 4.216 4.340 0.055 0.000 0.235 83 R C 2.044 178.364 176.300 0.033 0.000 1.131 83 R CA 1.710 57.858 56.100 0.079 0.000 0.960 83 R CB -0.505 29.800 30.300 0.008 0.000 0.856 83 R HN 0.497 nan 8.270 nan 0.000 0.436 84 D N 0.782 121.205 120.400 0.038 0.000 2.117 84 D HA -0.114 4.559 4.640 0.055 0.000 0.197 84 D C 1.860 178.206 176.300 0.078 0.000 0.987 84 D CA 1.548 55.565 54.000 0.028 0.000 0.829 84 D CB -0.284 40.534 40.800 0.030 0.000 0.961 84 D HN 0.221 nan 8.370 nan 0.000 0.460 85 A N 0.644 123.549 122.820 0.140 0.000 1.902 85 A HA -0.040 4.313 4.320 0.055 0.000 0.217 85 A C 2.369 180.085 177.584 0.220 0.000 1.181 85 A CA 2.166 54.329 52.037 0.209 0.000 0.623 85 A CB -1.076 18.100 19.000 0.293 0.000 0.818 85 A HN 0.314 nan 8.150 nan 0.000 0.443 86 G N -0.584 108.406 108.800 0.317 0.000 2.402 86 G HA2 -0.162 3.831 3.960 0.055 0.000 0.216 86 G HA3 -0.162 3.831 3.960 0.055 0.000 0.216 86 G C 1.761 176.910 174.900 0.415 0.000 1.162 86 G CA 2.024 47.365 45.100 0.401 0.000 0.777 86 G HN 0.669 nan 8.290 nan 0.000 0.539 87 T N -0.655 114.005 114.554 0.176 0.000 2.746 87 T HA -0.077 4.306 4.350 0.055 0.000 0.267 87 T C 2.057 176.810 174.700 0.088 0.000 1.039 87 T CA 1.702 63.833 62.100 0.052 0.000 1.142 87 T CB -0.141 68.617 68.868 -0.184 0.000 0.866 87 T HN 0.263 nan 8.240 nan 0.000 0.444 88 E N 0.519 120.754 120.200 0.059 0.000 2.072 88 E HA -0.076 4.307 4.350 0.055 0.000 0.191 88 E C 1.803 178.418 176.600 0.025 0.000 0.985 88 E CA 1.026 57.449 56.400 0.038 0.000 0.801 88 E CB -0.683 29.045 29.700 0.046 0.000 0.750 88 E HN 0.770 nan 8.360 nan 0.000 0.452 89 Y N -0.330 119.871 120.300 -0.165 0.000 2.181 89 Y HA -0.207 4.375 4.550 0.054 0.000 0.288 89 Y C 2.004 177.775 175.900 -0.216 0.000 1.146 89 Y CA 1.564 59.473 58.100 -0.318 0.000 1.164 89 Y CB -0.131 37.815 38.460 -0.858 0.000 0.982 89 Y HN -0.081 nan 8.280 nan 0.000 0.515 90 V N 1.039 120.903 119.914 -0.082 0.000 2.407 90 V HA -0.308 3.845 4.120 0.055 0.000 0.248 90 V C 2.183 178.170 176.094 -0.179 0.000 1.055 90 V CA 2.213 64.459 62.300 -0.089 0.000 1.049 90 V CB -0.536 31.503 31.823 0.360 0.000 0.662 90 V HN 0.386 nan 8.190 nan 0.000 0.455 91 K N -0.466 119.887 120.400 -0.078 0.000 2.097 91 K HA -0.132 4.221 4.320 0.055 0.000 0.206 91 K C 2.382 178.912 176.600 -0.116 0.000 1.049 91 K CA 0.954 57.198 56.287 -0.072 0.000 0.933 91 K CB -0.180 32.300 32.500 -0.032 0.000 0.717 91 K HN 0.293 nan 8.250 nan 0.000 0.442 92 R N 0.874 121.265 120.500 -0.181 0.000 2.092 92 R HA -0.023 4.350 4.340 0.055 0.000 0.231 92 R C 2.255 178.379 176.300 -0.294 0.000 1.119 92 R CA 0.936 56.936 56.100 -0.167 0.000 0.970 92 R CB -0.617 29.588 30.300 -0.158 0.000 0.864 92 R HN 0.266 nan 8.270 nan 0.000 0.440 93 L N 0.371 121.268 121.223 -0.544 0.000 2.093 93 L HA -0.086 4.287 4.340 0.055 0.000 0.208 93 L C 2.385 178.978 176.870 -0.461 0.000 1.085 93 L CA 0.883 55.395 54.840 -0.548 0.000 0.755 93 L CB -0.458 41.213 42.059 -0.648 0.000 0.904 93 L HN 0.103 nan 8.230 nan 0.000 0.435 94 L N -0.414 120.538 121.223 -0.452 0.000 2.141 94 L HA -0.201 4.172 4.340 0.055 0.000 0.209 94 L C 2.133 178.968 176.870 -0.059 0.000 1.094 94 L CA 0.845 55.511 54.840 -0.289 0.000 0.763 94 L CB -0.501 41.501 42.059 -0.095 0.000 0.908 94 L HN 0.261 nan 8.230 nan 0.000 0.437 95 D N -0.015 120.387 120.400 0.004 0.000 2.144 95 D HA -0.176 4.496 4.640 0.055 0.000 0.199 95 D C 1.765 178.046 176.300 -0.033 0.000 0.984 95 D CA 1.101 55.127 54.000 0.043 0.000 0.834 95 D CB -0.129 40.722 40.800 0.086 0.000 0.955 95 D HN 0.253 nan 8.370 nan 0.000 0.465 96 D N -0.219 120.165 120.400 -0.026 0.000 2.117 96 D HA -0.099 4.574 4.640 0.055 0.000 0.197 96 D C 2.220 178.488 176.300 -0.053 0.000 0.987 96 D CA 0.533 54.547 54.000 0.024 0.000 0.829 96 D CB -0.481 40.395 40.800 0.126 0.000 0.961 96 D HN 0.205 nan 8.370 nan 0.000 0.460 97 C N 0.162 119.390 119.300 -0.119 0.000 2.413 97 C HA -0.157 4.336 4.460 0.055 0.000 0.276 97 C C 2.577 177.479 174.990 -0.147 0.000 1.248 97 C CA 0.636 59.578 59.018 -0.128 0.000 1.742 97 C CB -1.183 26.477 27.740 -0.134 0.000 2.017 97 C HN 0.453 nan 8.230 nan 0.000 0.481 98 H N 0.507 119.352 119.070 -0.375 0.000 2.353 98 H HA -0.101 4.488 4.556 0.054 0.000 0.300 98 H C 2.016 177.170 175.328 -0.291 0.000 1.090 98 H CA 1.810 57.545 56.048 -0.522 0.000 1.327 98 H CB -0.514 28.564 29.762 -1.139 0.000 1.383 98 H HN 0.446 nan 8.280 nan 0.000 0.508 99 L N -0.320 120.747 121.223 -0.260 0.000 2.042 99 L HA -0.128 4.245 4.340 0.055 0.000 0.210 99 L C 1.707 178.470 176.870 -0.179 0.000 1.076 99 L CA 1.386 56.095 54.840 -0.219 0.000 0.749 99 L CB -0.151 41.858 42.059 -0.083 0.000 0.893 99 L HN 0.325 nan 8.230 nan 0.000 0.432 100 L N -0.308 120.832 121.223 -0.137 0.000 2.554 100 L HA 0.151 4.524 4.340 0.055 0.000 0.226 100 L C 1.466 178.263 176.870 -0.122 0.000 1.137 100 L CA 0.530 55.302 54.840 -0.114 0.000 0.863 100 L CB -0.523 41.460 42.059 -0.126 0.000 0.985 100 L HN 0.543 nan 8.230 nan 0.000 0.451 101 G N 0.638 109.343 108.800 -0.158 0.000 2.179 101 G HA2 -0.299 3.694 3.960 0.055 0.000 0.257 101 G HA3 -0.299 3.694 3.960 0.055 0.000 0.257 101 G C 0.409 175.265 174.900 -0.072 0.000 1.010 101 G CA 0.136 45.164 45.100 -0.121 0.000 0.736 101 G HN 0.510 nan 8.290 nan 0.000 0.513 102 A N 0.556 123.330 122.820 -0.077 0.000 2.488 102 A HA 0.618 4.971 4.320 0.055 0.000 0.249 102 A C 0.089 177.664 177.584 -0.016 0.000 1.083 102 A CA -0.234 51.771 52.037 -0.053 0.000 0.768 102 A CB 0.612 19.572 19.000 -0.066 0.000 1.017 102 A HN 0.233 nan 8.150 nan 0.000 0.496 103 P HA 0.091 nan 4.420 nan 0.000 0.235 103 P C -0.119 177.202 177.300 0.034 0.000 1.177 103 P CA 0.611 63.724 63.100 0.021 0.000 0.785 103 P CB 0.232 31.943 31.700 0.018 0.000 0.885 104 V N 0.608 120.526 119.914 0.007 0.000 2.841 104 V HA 0.390 4.543 4.120 0.055 0.000 0.310 104 V C -1.165 174.943 176.094 0.024 0.000 1.090 104 V CA -0.719 61.581 62.300 0.000 0.000 0.930 104 V CB 2.477 34.238 31.823 -0.103 0.000 1.014 104 V HN -0.112 nan 8.190 nan 0.000 0.425 105 F N 4.285 124.146 119.950 -0.148 0.000 2.382 105 F HA 0.866 5.425 4.527 0.054 0.000 0.361 105 F C 0.102 175.748 175.800 -0.257 0.000 1.109 105 F CA -0.600 57.268 58.000 -0.221 0.000 1.031 105 F CB 0.776 39.611 39.000 -0.275 0.000 1.234 105 F HN 0.679 nan 8.300 nan 0.000 0.445 106 A N 3.498 126.008 122.820 -0.515 0.000 2.414 106 A HA 1.001 5.354 4.320 0.055 0.000 0.278 106 A C 0.399 177.689 177.584 -0.490 0.000 1.228 106 A CA -0.292 51.479 52.037 -0.444 0.000 0.857 106 A CB 0.580 19.455 19.000 -0.208 0.000 1.389 106 A HN 1.916 nan 8.150 nan 0.000 0.452 107 G N -1.890 106.726 108.800 -0.308 0.000 2.482 107 G HA2 0.068 4.061 3.960 0.055 0.000 0.214 107 G HA3 0.068 4.061 3.960 0.055 0.000 0.214 107 G C -0.675 174.037 174.900 -0.314 0.000 1.271 107 G CA -0.264 44.654 45.100 -0.304 0.000 0.944 107 G HN 1.167 nan 8.290 nan 0.000 0.568 108 L N 2.604 123.585 121.223 -0.404 0.000 2.399 108 L HA 0.294 4.667 4.340 0.055 0.000 0.257 108 L C 2.199 178.817 176.870 -0.420 0.000 1.236 108 L CA 1.424 55.995 54.840 -0.449 0.000 1.144 108 L CB -0.891 40.893 42.059 -0.459 0.000 1.379 108 L HN 0.941 nan 8.230 nan 0.000 0.414 109 T N -2.723 111.652 114.554 -0.300 0.000 3.107 109 T HA 0.015 4.398 4.350 0.055 0.000 0.249 109 T C 0.870 175.497 174.700 -0.121 0.000 1.096 109 T CA 0.004 61.928 62.100 -0.294 0.000 1.012 109 T CB -0.300 68.262 68.868 -0.509 0.000 0.977 109 T HN 0.360 nan 8.240 nan 0.000 0.527 110 F N 0.302 120.067 119.950 -0.310 0.000 2.825 110 F HA 0.663 5.224 4.527 0.055 0.000 0.322 110 F C 0.059 175.777 175.800 -0.136 0.000 1.127 110 F CA -2.143 55.724 58.000 -0.220 0.000 1.164 110 F CB -0.401 38.548 39.000 -0.086 0.000 1.101 110 F HN 0.424 nan 8.300 nan 0.000 0.529 111 C N -0.603 118.293 119.300 -0.673 0.000 3.259 111 C HA 0.877 5.370 4.460 0.055 0.000 0.344 111 C C -0.132 174.708 174.990 -0.250 0.000 1.401 111 C CA -0.968 57.809 59.018 -0.402 0.000 1.219 111 C CB 0.882 28.253 27.740 -0.614 0.000 1.521 111 C HN 0.685 nan 8.230 nan 0.000 0.455 112 A N -0.059 122.729 122.820 -0.054 0.000 2.340 112 A HA 0.733 5.086 4.320 0.055 0.000 0.268 112 A C -1.145 176.518 177.584 0.133 0.000 1.100 112 A CA 0.017 52.088 52.037 0.056 0.000 0.803 112 A CB 0.366 19.429 19.000 0.105 0.000 1.043 112 A HN 1.659 nan 8.150 nan 0.000 0.488 113 W N 4.365 125.628 121.300 -0.061 0.000 3.042 113 W HA 0.589 5.280 4.660 0.051 0.000 0.337 113 W C -2.589 173.929 176.519 -0.002 0.000 1.086 113 W CA -1.656 55.665 57.345 -0.040 0.000 1.236 113 W CB 1.665 31.077 29.460 -0.080 0.000 1.381 113 W HN 0.588 nan 8.180 nan 0.000 0.472 114 P HA 0.388 nan 4.420 nan 0.000 0.282 114 P C -1.734 175.519 177.300 -0.078 0.000 1.259 114 P CA -0.333 62.501 63.100 -0.444 0.000 0.826 114 P CB 2.495 33.839 31.700 -0.595 0.000 1.064 115 Q N 0.286 120.129 119.800 0.072 0.000 2.426 115 Q HA 0.473 4.846 4.340 0.055 0.000 0.278 115 Q C -1.608 174.496 176.000 0.174 0.000 1.007 115 Q CA -0.520 55.362 55.803 0.133 0.000 0.850 115 Q CB 1.877 30.754 28.738 0.231 0.000 1.427 115 Q HN 0.441 nan 8.270 nan 0.000 0.391 116 S N 2.606 118.288 115.700 -0.029 0.000 2.607 116 S HA 0.685 5.188 4.470 0.055 0.000 0.303 116 S C -2.620 171.538 174.600 -0.736 0.000 1.086 116 S CA -1.112 56.922 58.200 -0.277 0.000 0.995 116 S CB 1.685 64.778 63.200 -0.178 0.000 1.084 116 S HN 0.528 nan 8.310 nan 0.000 0.507 117 P HA 0.300 nan 4.420 nan 0.000 0.270 117 P C -2.528 174.311 177.300 -0.769 0.000 1.223 117 P CA -0.951 61.136 63.100 -1.690 0.000 0.785 117 P CB -0.493 30.255 31.700 -1.586 0.000 0.923 118 P HA 0.134 nan 4.420 nan 0.000 0.272 118 P C 0.961 178.126 177.300 -0.226 0.000 1.230 118 P CA -0.113 62.824 63.100 -0.271 0.000 0.788 118 P CB 0.373 31.998 31.700 -0.125 0.000 0.949 119 L N 1.076 122.218 121.223 -0.135 0.000 2.043 119 L HA -0.200 4.173 4.340 0.055 0.000 0.212 119 L C 1.355 178.178 176.870 -0.078 0.000 1.075 119 L CA 1.770 56.549 54.840 -0.102 0.000 0.752 119 L CB -0.699 41.322 42.059 -0.064 0.000 0.891 119 L HN 0.507 nan 8.230 nan 0.000 0.432 120 D N -1.564 118.807 120.400 -0.048 0.000 2.370 120 D HA -0.039 4.634 4.640 0.055 0.000 0.230 120 D C 0.750 177.048 176.300 -0.003 0.000 1.143 120 D CA -0.015 53.976 54.000 -0.016 0.000 0.834 120 D CB -0.065 40.742 40.800 0.012 0.000 0.944 120 D HN 0.045 nan 8.370 nan 0.000 0.504 121 M N 1.122 120.687 119.600 -0.058 0.000 2.193 121 M HA 0.150 4.663 4.480 0.055 0.000 0.342 121 M C -0.122 176.165 176.300 -0.022 0.000 1.413 121 M CA 0.073 55.344 55.300 -0.049 0.000 1.191 121 M CB 0.989 33.430 32.600 -0.265 0.000 1.633 121 M HN -0.229 nan 8.290 nan 0.000 0.458 122 K N 1.951 122.378 120.400 0.045 0.000 2.287 122 K HA 0.133 4.486 4.320 0.055 0.000 0.199 122 K C -0.250 176.395 176.600 0.074 0.000 1.061 122 K CA 0.452 56.765 56.287 0.043 0.000 0.976 122 K CB 0.382 32.908 32.500 0.043 0.000 0.898 122 K HN 0.519 nan 8.250 nan 0.000 0.492 123 D N 0.214 120.690 120.400 0.126 0.000 2.593 123 D HA 0.090 4.763 4.640 0.055 0.000 0.251 123 D C -0.059 176.397 176.300 0.260 0.000 1.140 123 D CA -0.374 53.718 54.000 0.154 0.000 0.855 123 D CB 1.217 42.093 40.800 0.127 0.000 1.267 123 D HN 0.062 nan 8.370 nan 0.000 0.532 124 K N 3.112 123.675 120.400 0.271 0.000 2.426 124 K HA 0.010 4.363 4.320 0.055 0.000 0.193 124 K C 1.520 178.316 176.600 0.326 0.000 1.028 124 K CA -0.117 56.411 56.287 0.401 0.000 1.047 124 K CB 0.414 33.167 32.500 0.421 0.000 0.821 124 K HN 0.049 nan 8.250 nan 0.000 0.513 125 R N 2.283 122.910 120.500 0.213 0.000 2.103 125 R HA -0.055 4.317 4.340 0.055 0.000 0.242 125 R C -1.004 175.373 176.300 0.129 0.000 1.142 125 R CA 1.291 57.472 56.100 0.135 0.000 0.960 125 R CB -1.474 28.877 30.300 0.085 0.000 0.858 125 R HN 0.228 nan 8.270 nan 0.000 0.439 126 P HA -0.108 nan 4.420 nan 0.000 0.216 126 P C 0.695 178.001 177.300 0.011 0.000 1.150 126 P CA 1.327 64.453 63.100 0.043 0.000 0.837 126 P CB -0.177 31.523 31.700 0.001 0.000 0.786 127 Y N -1.134 119.225 120.300 0.099 0.000 2.220 127 Y HA -0.133 4.450 4.550 0.054 0.000 0.291 127 Y C 2.377 178.302 175.900 0.042 0.000 1.129 127 Y CA 0.851 59.007 58.100 0.093 0.000 1.161 127 Y CB -1.441 37.100 38.460 0.134 0.000 0.997 127 Y HN -0.258 nan 8.280 nan 0.000 0.522 128 V N 0.085 120.107 119.914 0.180 0.000 2.343 128 V HA -0.276 3.877 4.120 0.055 0.000 0.247 128 V C 1.757 177.843 176.094 -0.014 0.000 1.051 128 V CA 2.102 64.474 62.300 0.120 0.000 1.036 128 V CB -0.530 31.347 31.823 0.089 0.000 0.654 128 V HN 0.344 nan 8.190 nan 0.000 0.451 129 D N -0.240 120.142 120.400 -0.030 0.000 2.144 129 D HA -0.117 4.556 4.640 0.055 0.000 0.199 129 D C 2.436 178.691 176.300 -0.075 0.000 0.984 129 D CA 1.066 55.010 54.000 -0.093 0.000 0.834 129 D CB -0.230 40.532 40.800 -0.062 0.000 0.955 129 D HN 0.361 nan 8.370 nan 0.000 0.465 130 R N 0.424 120.913 120.500 -0.018 0.000 2.075 130 R HA 0.014 4.387 4.340 0.055 0.000 0.232 130 R C 2.240 178.579 176.300 0.065 0.000 1.126 130 R CA 1.089 57.188 56.100 -0.001 0.000 0.963 130 R CB -0.201 30.096 30.300 -0.005 0.000 0.858 130 R HN 0.089 nan 8.270 nan 0.000 0.435 131 A N 1.258 124.181 122.820 0.172 0.000 1.902 131 A HA -0.148 4.204 4.320 0.055 0.000 0.217 131 A C 2.128 179.903 177.584 0.319 0.000 1.181 131 A CA 1.205 53.485 52.037 0.404 0.000 0.623 131 A CB -0.464 18.927 19.000 0.652 0.000 0.818 131 A HN 0.177 nan 8.150 nan 0.000 0.443 132 I N -0.391 120.093 120.570 -0.143 0.000 2.179 132 I HA -0.226 3.977 4.170 0.055 0.000 0.242 132 I C 2.455 178.488 176.117 -0.140 0.000 1.088 132 I CA 1.318 62.364 61.300 -0.424 0.000 1.357 132 I CB -0.308 37.307 38.000 -0.642 0.000 1.051 132 I HN 0.272 nan 8.210 nan 0.000 0.409 133 E N 0.514 120.647 120.200 -0.111 0.000 2.110 133 E HA -0.147 4.236 4.350 0.055 0.000 0.193 133 E C 2.388 178.925 176.600 -0.105 0.000 0.988 133 E CA 1.167 57.509 56.400 -0.097 0.000 0.804 133 E CB -0.259 29.388 29.700 -0.088 0.000 0.745 133 E HN 0.374 nan 8.360 nan 0.000 0.458 134 S N 0.459 116.094 115.700 -0.110 0.000 2.368 134 S HA -0.101 4.402 4.470 0.055 0.000 0.225 134 S C 2.248 176.677 174.600 -0.284 0.000 1.030 134 S CA 0.981 58.982 58.200 -0.331 0.000 0.999 134 S CB -0.177 62.676 63.200 -0.579 0.000 0.844 134 S HN 0.056 nan 8.310 nan 0.000 0.459 135 V N 1.944 121.896 119.914 0.064 0.000 2.343 135 V HA -0.173 3.980 4.120 0.055 0.000 0.247 135 V C 2.365 178.416 176.094 -0.072 0.000 1.051 135 V CA 1.653 64.031 62.300 0.130 0.000 1.036 135 V CB -0.614 31.358 31.823 0.249 0.000 0.654 135 V HN 0.372 nan 8.190 nan 0.000 0.451 136 R N -0.343 120.114 120.500 -0.072 0.000 2.159 136 R HA -0.119 4.254 4.340 0.055 0.000 0.237 136 R C 2.402 178.643 176.300 -0.099 0.000 1.131 136 R CA 1.171 57.216 56.100 -0.092 0.000 0.982 136 R CB -0.276 29.971 30.300 -0.087 0.000 0.868 136 R HN 0.499 nan 8.270 nan 0.000 0.453 137 R N -0.037 120.393 120.500 -0.116 0.000 2.236 137 R HA -0.041 4.331 4.340 0.055 0.000 0.208 137 R C 1.909 178.152 176.300 -0.095 0.000 1.036 137 R CA 1.220 57.251 56.100 -0.114 0.000 1.001 137 R CB 0.292 30.503 30.300 -0.148 0.000 0.896 137 R HN 0.220 nan 8.270 nan 0.000 0.464 138 V N -3.423 116.442 119.914 -0.082 0.000 3.604 138 V HA 0.129 4.282 4.120 0.055 0.000 0.277 138 V C 1.634 177.702 176.094 -0.044 0.000 1.399 138 V CA 0.001 62.285 62.300 -0.028 0.000 1.034 138 V CB 0.039 31.921 31.823 0.099 0.000 0.824 138 V HN -0.021 nan 8.190 nan 0.000 0.439 139 I N 1.747 122.246 120.570 -0.118 0.000 2.315 139 I HA -0.195 4.008 4.170 0.055 0.000 0.251 139 I C 2.421 178.502 176.117 -0.061 0.000 1.125 139 I CA 2.271 63.491 61.300 -0.134 0.000 1.392 139 I CB -0.315 37.585 38.000 -0.166 0.000 1.065 139 I HN 0.423 nan 8.210 nan 0.000 0.424 140 K N -0.337 120.019 120.400 -0.073 0.000 2.209 140 K HA -0.128 4.224 4.320 0.055 0.000 0.204 140 K C 1.947 178.474 176.600 -0.120 0.000 1.048 140 K CA 1.424 57.662 56.287 -0.081 0.000 0.940 140 K CB 0.011 32.460 32.500 -0.085 0.000 0.729 140 K HN 0.270 nan 8.250 nan 0.000 0.451 141 V N 1.153 120.986 119.914 -0.135 0.000 2.343 141 V HA -0.235 3.918 4.120 0.055 0.000 0.247 141 V C 2.415 178.375 176.094 -0.224 0.000 1.051 141 V CA 1.969 64.112 62.300 -0.261 0.000 1.036 141 V CB -0.599 31.109 31.823 -0.192 0.000 0.654 141 V HN 0.497 nan 8.190 nan 0.000 0.451 142 A N -0.315 122.506 122.820 0.001 0.000 1.898 142 A HA -0.225 4.128 4.320 0.055 0.000 0.216 142 A C 2.153 179.792 177.584 0.090 0.000 1.181 142 A CA 1.787 53.907 52.037 0.139 0.000 0.620 142 A CB -0.452 18.719 19.000 0.286 0.000 0.819 142 A HN 0.620 nan 8.150 nan 0.000 0.442 143 E N 0.011 120.228 120.200 0.028 0.000 2.058 143 E HA -0.207 4.176 4.350 0.055 0.000 0.194 143 E C 1.456 178.055 176.600 -0.002 0.000 0.997 143 E CA 1.311 57.723 56.400 0.018 0.000 0.801 143 E CB -0.246 29.448 29.700 -0.009 0.000 0.746 143 E HN 0.516 nan 8.360 nan 0.000 0.450 144 D N -0.186 120.165 120.400 -0.081 0.000 2.178 144 D HA -0.135 4.538 4.640 0.055 0.000 0.201 144 D C 1.498 177.783 176.300 -0.025 0.000 0.980 144 D CA 1.058 54.993 54.000 -0.109 0.000 0.842 144 D CB -0.174 40.486 40.800 -0.234 0.000 0.948 144 D HN 0.366 nan 8.370 nan 0.000 0.472 145 Y N -0.073 120.187 120.300 -0.066 0.000 2.544 145 Y HA 0.115 4.696 4.550 0.053 0.000 0.286 145 Y C 1.620 177.532 175.900 0.021 0.000 1.141 145 Y CA -0.037 58.018 58.100 -0.074 0.000 1.299 145 Y CB 0.558 38.964 38.460 -0.089 0.000 1.030 145 Y HN 0.005 nan 8.280 nan 0.000 0.543 146 G N 1.826 110.731 108.800 0.175 0.000 2.198 146 G HA2 -0.304 3.689 3.960 0.055 0.000 0.257 146 G HA3 -0.304 3.689 3.960 0.055 0.000 0.257 146 G C -0.303 174.677 174.900 0.133 0.000 1.042 146 G CA 0.058 45.235 45.100 0.128 0.000 0.791 146 G HN 0.329 nan 8.290 nan 0.000 0.502 147 I N 0.100 120.768 120.570 0.164 0.000 2.460 147 I HA 0.465 4.668 4.170 0.055 0.000 0.298 147 I C 0.817 177.038 176.117 0.173 0.000 0.989 147 I CA -1.204 60.190 61.300 0.156 0.000 1.173 147 I CB 1.622 39.727 38.000 0.174 0.000 1.338 147 I HN -0.027 nan 8.210 nan 0.000 0.456 148 I N 5.486 126.148 120.570 0.152 0.000 2.416 148 I HA 0.047 4.250 4.170 0.055 0.000 0.288 148 I C -0.787 175.465 176.117 0.226 0.000 1.051 148 I CA -0.202 61.201 61.300 0.170 0.000 1.375 148 I CB 0.393 38.470 38.000 0.127 0.000 1.407 148 I HN 0.451 nan 8.210 nan 0.000 0.516 149 Y N 7.061 127.448 120.300 0.144 0.000 2.595 149 Y HA 0.572 5.153 4.550 0.052 0.000 0.336 149 Y C 0.245 176.194 175.900 0.082 0.000 0.996 149 Y CA -0.825 57.384 58.100 0.183 0.000 1.260 149 Y CB 0.614 39.198 38.460 0.207 0.000 1.108 149 Y HN 0.604 nan 8.280 nan 0.000 0.509 150 A N 6.439 129.300 122.820 0.069 0.000 2.310 150 A HA 0.658 5.011 4.320 0.055 0.000 0.299 150 A C -1.166 176.396 177.584 -0.036 0.000 1.147 150 A CA -0.721 51.334 52.037 0.029 0.000 0.818 150 A CB 0.397 19.400 19.000 0.005 0.000 1.096 150 A HN 0.791 nan 8.150 nan 0.000 0.495 151 L N 2.336 123.518 121.223 -0.069 0.000 2.277 151 L HA 0.375 4.748 4.340 0.055 0.000 0.284 151 L C 0.391 177.191 176.870 -0.117 0.000 1.028 151 L CA -0.267 54.459 54.840 -0.191 0.000 0.835 151 L CB 1.095 42.745 42.059 -0.680 0.000 1.215 151 L HN 0.877 nan 8.230 nan 0.000 0.425 152 E N 2.565 122.766 120.200 0.003 0.000 2.354 152 E HA 0.290 4.673 4.350 0.055 0.000 0.269 152 E C -1.030 175.548 176.600 -0.037 0.000 1.036 152 E CA -0.600 55.757 56.400 -0.071 0.000 0.876 152 E CB 1.455 31.066 29.700 -0.148 0.000 1.009 152 E HN 0.312 nan 8.360 nan 0.000 0.416 153 V N 6.277 126.132 119.914 -0.098 0.000 2.364 153 V HA 0.233 4.386 4.120 0.055 0.000 0.272 153 V C 0.143 176.114 176.094 -0.204 0.000 1.036 153 V CA -0.429 61.810 62.300 -0.102 0.000 0.880 153 V CB 0.689 32.458 31.823 -0.089 0.000 0.991 153 V HN 0.549 nan 8.190 nan 0.000 0.460 154 V N 2.676 122.413 119.914 -0.294 0.000 3.103 154 V HA 0.732 4.884 4.120 0.055 0.000 0.318 154 V C -0.042 175.881 176.094 -0.284 0.000 1.114 154 V CA -1.217 60.680 62.300 -0.673 0.000 1.020 154 V CB 1.972 33.392 31.823 -0.672 0.000 1.085 154 V HN 0.875 nan 8.190 nan 0.000 0.446 155 N N 1.347 119.964 118.700 -0.138 0.000 2.371 155 N HA 0.140 4.912 4.740 0.055 0.000 0.243 155 N C 1.041 176.535 175.510 -0.026 0.000 1.287 155 N CA 0.065 53.124 53.050 0.015 0.000 0.911 155 N CB 0.222 38.805 38.487 0.160 0.000 1.142 155 N HN 0.872 nan 8.380 nan 0.000 0.451 156 R N -0.648 119.742 120.500 -0.183 0.000 2.211 156 R HA -0.158 4.215 4.340 0.055 0.000 0.240 156 R C 0.496 176.641 176.300 -0.259 0.000 1.144 156 R CA 1.501 57.433 56.100 -0.281 0.000 0.992 156 R CB -0.780 29.219 30.300 -0.502 0.000 0.869 156 R HN 0.552 nan 8.270 nan 0.000 0.462 157 F N 1.103 121.112 119.950 0.097 0.000 2.664 157 F HA 0.188 4.747 4.527 0.054 0.000 0.296 157 F C 1.808 177.674 175.800 0.111 0.000 1.125 157 F CA 0.471 58.528 58.000 0.096 0.000 1.444 157 F CB 0.142 39.204 39.000 0.104 0.000 1.114 157 F HN 0.047 nan 8.300 nan 0.000 0.576 158 E N -1.396 118.983 120.200 0.299 0.000 2.340 158 E HA 0.084 4.467 4.350 0.055 0.000 0.198 158 E C 0.811 177.573 176.600 0.270 0.000 0.961 158 E CA 0.230 56.800 56.400 0.282 0.000 0.905 158 E CB 0.599 30.581 29.700 0.470 0.000 0.884 158 E HN 0.120 nan 8.360 nan 0.000 0.491 159 Q N -1.254 118.680 119.800 0.224 0.000 2.737 159 Q HA 0.155 4.528 4.340 0.055 0.000 0.307 159 Q C -1.212 174.953 176.000 0.275 0.000 0.905 159 Q CA -0.505 55.437 55.803 0.232 0.000 0.753 159 Q CB 1.337 30.112 28.738 0.062 0.000 1.463 159 Q HN 0.293 nan 8.270 nan 0.000 0.455 160 W N 0.359 121.649 121.300 -0.017 0.000 1.583 160 W HA 0.231 4.922 4.660 0.052 0.000 0.214 160 W C 0.177 176.706 176.519 0.016 0.000 0.808 160 W CA 0.022 57.352 57.345 -0.026 0.000 0.964 160 W CB -0.296 29.132 29.460 -0.053 0.000 0.909 160 W HN 0.405 nan 8.180 nan 0.000 0.503 161 L N 1.698 122.639 121.223 -0.471 0.000 2.068 161 L HA 0.066 4.439 4.340 0.055 0.000 0.204 161 L C 0.464 177.318 176.870 -0.026 0.000 1.076 161 L CA 1.439 56.084 54.840 -0.324 0.000 0.753 161 L CB -0.408 41.488 42.059 -0.272 0.000 0.910 161 L HN -0.166 nan 8.230 nan 0.000 0.439 162 C N 0.267 119.579 119.300 0.020 0.000 2.534 162 C HA 0.225 4.718 4.460 0.055 0.000 0.309 162 C C 1.025 176.013 174.990 -0.003 0.000 1.072 162 C CA -0.852 58.183 59.018 0.028 0.000 1.441 162 C CB -0.010 27.733 27.740 0.005 0.000 1.906 162 C HN 0.357 nan 8.230 nan 0.000 0.429 163 N N 1.184 119.875 118.700 -0.015 0.000 2.299 163 N HA 0.039 4.811 4.740 0.055 0.000 0.187 163 N C -0.094 175.380 175.510 -0.060 0.000 1.099 163 N CA 0.338 53.362 53.050 -0.042 0.000 0.867 163 N CB 0.411 38.873 38.487 -0.043 0.000 0.974 163 N HN 0.836 nan 8.380 nan 0.000 0.477 164 D N -1.417 118.953 120.400 -0.050 0.000 2.559 164 D HA 0.353 5.026 4.640 0.055 0.000 0.250 164 D C 0.521 176.789 176.300 -0.053 0.000 1.135 164 D CA -0.894 53.069 54.000 -0.061 0.000 0.955 164 D CB 0.723 41.485 40.800 -0.064 0.000 1.442 164 D HN -0.133 nan 8.370 nan 0.000 0.471 165 A N 0.638 123.425 122.820 -0.055 0.000 1.908 165 A HA -0.231 4.122 4.320 0.055 0.000 0.218 165 A C 1.930 179.496 177.584 -0.031 0.000 1.181 165 A CA 2.210 54.221 52.037 -0.043 0.000 0.627 165 A CB -0.803 18.177 19.000 -0.033 0.000 0.818 165 A HN 0.662 nan 8.150 nan 0.000 0.445 166 K N -0.267 120.117 120.400 -0.026 0.000 2.063 166 K HA -0.207 4.146 4.320 0.055 0.000 0.208 166 K C 1.944 178.541 176.600 -0.004 0.000 1.048 166 K CA 1.800 58.079 56.287 -0.014 0.000 0.928 166 K CB -0.190 32.301 32.500 -0.014 0.000 0.713 166 K HN 0.657 nan 8.250 nan 0.000 0.442 167 E N -0.262 119.936 120.200 -0.004 0.000 2.072 167 E HA -0.167 4.216 4.350 0.055 0.000 0.191 167 E C 1.974 178.590 176.600 0.025 0.000 0.985 167 E CA 0.979 57.390 56.400 0.019 0.000 0.801 167 E CB -0.091 29.622 29.700 0.021 0.000 0.750 167 E HN 0.427 nan 8.360 nan 0.000 0.452 168 A N 1.366 124.169 122.820 -0.029 0.000 1.930 168 A HA -0.150 4.203 4.320 0.055 0.000 0.217 168 A C 2.111 179.676 177.584 -0.032 0.000 1.175 168 A CA 0.900 52.881 52.037 -0.094 0.000 0.627 168 A CB -0.325 18.585 19.000 -0.150 0.000 0.815 168 A HN 0.112 nan 8.150 nan 0.000 0.443 169 I N -0.030 120.533 120.570 -0.012 0.000 2.315 169 I HA -0.205 3.998 4.170 0.055 0.000 0.248 169 I C 2.870 179.003 176.117 0.027 0.000 1.117 169 I CA 1.358 62.661 61.300 0.005 0.000 1.404 169 I CB -1.543 36.458 38.000 0.001 0.000 1.071 169 I HN 0.364 nan 8.210 nan 0.000 0.419 170 A N 0.356 123.197 122.820 0.034 0.000 1.930 170 A HA -0.237 4.115 4.320 0.055 0.000 0.217 170 A C 2.266 179.878 177.584 0.047 0.000 1.175 170 A CA 1.153 53.208 52.037 0.030 0.000 0.627 170 A CB -0.920 18.094 19.000 0.024 0.000 0.815 170 A HN 0.338 nan 8.150 nan 0.000 0.443 171 F N 0.924 120.819 119.950 -0.092 0.000 2.075 171 F HA -0.043 4.515 4.527 0.053 0.000 0.297 171 F C 2.586 178.314 175.800 -0.119 0.000 1.113 171 F CA 1.091 59.019 58.000 -0.121 0.000 1.218 171 F CB -0.590 38.281 39.000 -0.214 0.000 0.984 171 F HN 0.244 nan 8.300 nan 0.000 0.472 172 A N -0.086 122.865 122.820 0.218 0.000 1.908 172 A HA -0.213 4.140 4.320 0.055 0.000 0.218 172 A C 1.962 179.575 177.584 0.049 0.000 1.181 172 A CA 2.065 54.173 52.037 0.119 0.000 0.627 172 A CB -1.049 17.979 19.000 0.048 0.000 0.818 172 A HN 0.433 nan 8.150 nan 0.000 0.445 173 D N -0.059 120.356 120.400 0.025 0.000 2.178 173 D HA -0.022 4.651 4.640 0.055 0.000 0.201 173 D C 2.127 178.409 176.300 -0.029 0.000 0.980 173 D CA 1.390 55.389 54.000 -0.001 0.000 0.842 173 D CB -0.316 40.482 40.800 -0.003 0.000 0.948 173 D HN 0.451 nan 8.370 nan 0.000 0.472 174 A N 0.299 123.082 122.820 -0.062 0.000 1.929 174 A HA -0.065 4.287 4.320 0.055 0.000 0.216 174 A C 2.446 179.962 177.584 -0.114 0.000 1.176 174 A CA 0.725 52.694 52.037 -0.113 0.000 0.628 174 A CB -0.475 18.405 19.000 -0.200 0.000 0.816 174 A HN 0.132 nan 8.150 nan 0.000 0.444 175 V N 0.297 120.154 119.914 -0.094 0.000 2.427 175 V HA -0.162 3.991 4.120 0.055 0.000 0.248 175 V C 0.992 177.060 176.094 -0.044 0.000 1.051 175 V CA 1.466 63.727 62.300 -0.065 0.000 1.048 175 V CB -0.972 30.854 31.823 0.005 0.000 0.666 175 V HN 0.732 nan 8.190 nan 0.000 0.456 176 D N 0.812 121.197 120.400 -0.025 0.000 2.904 176 D HA -0.175 4.498 4.640 0.055 0.000 0.231 176 D C -0.141 176.150 176.300 -0.014 0.000 1.185 176 D CA 1.037 55.027 54.000 -0.017 0.000 0.783 176 D CB -0.857 39.928 40.800 -0.026 0.000 0.961 176 D HN 0.551 nan 8.370 nan 0.000 0.409 177 S N 1.095 116.793 115.700 -0.003 0.000 2.548 177 S HA 0.723 5.226 4.470 0.055 0.000 0.286 177 S C -2.020 172.592 174.600 0.021 0.000 1.098 177 S CA -1.222 56.978 58.200 -0.000 0.000 0.930 177 S CB 2.087 65.279 63.200 -0.013 0.000 1.070 177 S HN -0.068 nan 8.310 nan 0.000 0.480 178 P HA 0.132 nan 4.420 nan 0.000 0.225 178 P C 0.701 178.036 177.300 0.057 0.000 1.148 178 P CA 0.827 63.949 63.100 0.036 0.000 0.779 178 P CB 0.146 31.864 31.700 0.029 0.000 0.780 179 A N -2.101 120.758 122.820 0.065 0.000 2.220 179 A HA 0.076 4.429 4.320 0.055 0.000 0.211 179 A C 0.872 178.542 177.584 0.144 0.000 1.176 179 A CA 0.032 52.133 52.037 0.107 0.000 0.834 179 A CB -0.705 18.365 19.000 0.117 0.000 0.868 179 A HN 0.298 nan 8.150 nan 0.000 0.488 180 C N 2.255 121.616 119.300 0.101 0.000 2.303 180 C HA 0.621 5.114 4.460 0.055 0.000 0.341 180 C C -0.212 174.839 174.990 0.102 0.000 1.244 180 C CA -0.677 58.411 59.018 0.116 0.000 1.765 180 C CB -0.737 27.033 27.740 0.050 0.000 2.379 180 C HN 0.398 nan 8.230 nan 0.000 0.530 181 K N 4.110 124.581 120.400 0.118 0.000 2.409 181 K HA 0.665 5.018 4.320 0.055 0.000 0.252 181 K C -0.942 175.681 176.600 0.038 0.000 1.036 181 K CA -0.585 55.753 56.287 0.085 0.000 0.871 181 K CB 1.643 34.213 32.500 0.117 0.000 1.374 181 K HN 0.437 nan 8.250 nan 0.000 0.459 182 V N 0.987 120.913 119.914 0.020 0.000 2.713 182 V HA 0.350 4.503 4.120 0.055 0.000 0.307 182 V C -0.232 175.858 176.094 -0.007 0.000 1.052 182 V CA -0.686 61.594 62.300 -0.033 0.000 0.967 182 V CB 1.613 33.411 31.823 -0.042 0.000 1.019 182 V HN 0.640 nan 8.190 nan 0.000 0.459 183 Q N 2.941 122.710 119.800 -0.050 0.000 2.292 183 Q HA 0.597 4.970 4.340 0.055 0.000 0.270 183 Q C -1.892 174.033 176.000 -0.123 0.000 1.024 183 Q CA -0.526 55.238 55.803 -0.064 0.000 0.768 183 Q CB 1.773 30.460 28.738 -0.084 0.000 1.250 183 Q HN 0.695 nan 8.270 nan 0.000 0.447 184 L N 2.126 123.260 121.223 -0.148 0.000 2.352 184 L HA 0.604 4.977 4.340 0.055 0.000 0.269 184 L C -0.457 176.111 176.870 -0.503 0.000 1.034 184 L CA -0.815 53.889 54.840 -0.226 0.000 0.806 184 L CB 1.641 43.655 42.059 -0.075 0.000 1.244 184 L HN 0.665 nan 8.230 nan 0.000 0.447 185 D N -0.365 119.848 120.400 -0.313 0.000 2.686 185 D HA 0.102 4.774 4.640 0.055 0.000 0.249 185 D C 0.851 177.087 176.300 -0.107 0.000 1.260 185 D CA -0.258 53.619 54.000 -0.205 0.000 0.910 185 D CB 1.977 42.890 40.800 0.189 0.000 1.323 185 D HN 0.676 nan 8.370 nan 0.000 0.561 186 T N 1.410 115.887 114.554 -0.128 0.000 2.778 186 T HA -0.223 4.160 4.350 0.055 0.000 0.269 186 T C 1.836 176.622 174.700 0.144 0.000 1.050 186 T CA 0.810 62.963 62.100 0.089 0.000 1.137 186 T CB -0.457 68.484 68.868 0.121 0.000 0.860 186 T HN 0.396 nan 8.240 nan 0.000 0.468 187 F N 2.499 122.422 119.950 -0.045 0.000 2.102 187 F HA -0.076 4.484 4.527 0.054 0.000 0.298 187 F C 2.491 178.213 175.800 -0.129 0.000 1.105 187 F CA 1.413 59.346 58.000 -0.112 0.000 1.239 187 F CB -0.598 38.252 39.000 -0.248 0.000 0.991 187 F HN 0.200 nan 8.300 nan 0.000 0.474 188 H N -0.067 118.889 119.070 -0.190 0.000 2.395 188 H HA -0.042 4.547 4.556 0.055 0.000 0.299 188 H C 2.318 177.497 175.328 -0.249 0.000 1.070 188 H CA 1.802 57.671 56.048 -0.297 0.000 1.356 188 H CB -0.562 29.149 29.762 -0.085 0.000 1.401 188 H HN 0.363 nan 8.280 nan 0.000 0.524 189 M N 0.451 120.005 119.600 -0.076 0.000 2.117 189 M HA -0.159 4.354 4.480 0.055 0.000 0.262 189 M C 2.103 178.171 176.300 -0.385 0.000 1.065 189 M CA 1.335 56.508 55.300 -0.212 0.000 1.114 189 M CB -0.314 32.191 32.600 -0.158 0.000 1.361 189 M HN 0.099 nan 8.290 nan 0.000 0.408 190 N N 0.593 119.174 118.700 -0.198 0.000 2.430 190 N HA -0.143 4.630 4.740 0.055 0.000 0.186 190 N C 1.063 176.467 175.510 -0.176 0.000 1.032 190 N CA 1.166 54.151 53.050 -0.108 0.000 0.893 190 N CB 0.122 38.676 38.487 0.112 0.000 0.957 190 N HN 0.169 nan 8.380 nan 0.000 0.442 191 I N 0.203 120.642 120.570 -0.218 0.000 2.681 191 I HA 0.035 4.238 4.170 0.055 0.000 0.247 191 I C 1.889 177.915 176.117 -0.152 0.000 1.091 191 I CA 0.893 62.097 61.300 -0.159 0.000 1.442 191 I CB -1.037 36.870 38.000 -0.155 0.000 1.219 191 I HN 0.107 nan 8.210 nan 0.000 0.451 192 E N 0.762 120.861 120.200 -0.168 0.000 2.250 192 E HA 0.012 4.395 4.350 0.055 0.000 0.192 192 E C 0.348 176.843 176.600 -0.175 0.000 0.986 192 E CA 0.250 56.560 56.400 -0.151 0.000 0.849 192 E CB 0.130 29.756 29.700 -0.123 0.000 0.797 192 E HN 0.432 nan 8.360 nan 0.000 0.482 193 E N 1.049 121.094 120.200 -0.259 0.000 2.283 193 E HA 0.120 4.503 4.350 0.055 0.000 0.278 193 E C 0.698 177.127 176.600 -0.286 0.000 1.027 193 E CA -0.056 56.174 56.400 -0.283 0.000 0.843 193 E CB 1.393 30.862 29.700 -0.384 0.000 1.062 193 E HN -0.106 nan 8.360 nan 0.000 0.401 194 T N 1.058 115.501 114.554 -0.184 0.000 2.857 194 T HA -0.078 4.305 4.350 0.055 0.000 0.266 194 T C 0.903 175.521 174.700 -0.136 0.000 1.048 194 T CA 1.064 63.084 62.100 -0.133 0.000 1.139 194 T CB 0.167 68.988 68.868 -0.079 0.000 0.874 194 T HN 0.348 nan 8.240 nan 0.000 0.455 195 S N -0.463 115.149 115.700 -0.147 0.000 2.672 195 S HA 0.451 4.954 4.470 0.055 0.000 0.291 195 S C 0.232 174.776 174.600 -0.092 0.000 1.145 195 S CA -0.797 57.358 58.200 -0.075 0.000 1.013 195 S CB 0.357 63.550 63.200 -0.011 0.000 1.017 195 S HN 0.130 nan 8.310 nan 0.000 0.487 196 F N 3.397 123.323 119.950 -0.040 0.000 2.102 196 F HA 0.034 4.594 4.527 0.055 0.000 0.298 196 F C 2.618 178.405 175.800 -0.021 0.000 1.105 196 F CA 1.709 59.687 58.000 -0.036 0.000 1.239 196 F CB -0.246 38.717 39.000 -0.062 0.000 0.991 196 F HN 0.609 nan 8.300 nan 0.000 0.474 197 R N 0.664 121.274 120.500 0.183 0.000 2.080 197 R HA -0.181 4.192 4.340 0.055 0.000 0.236 197 R C 1.853 178.183 176.300 0.051 0.000 1.137 197 R CA 2.191 58.346 56.100 0.092 0.000 0.943 197 R CB -0.470 29.872 30.300 0.069 0.000 0.846 197 R HN 0.157 nan 8.270 nan 0.000 0.431 198 D N 0.235 120.656 120.400 0.034 0.000 2.144 198 D HA -0.141 4.532 4.640 0.055 0.000 0.199 198 D C 1.743 178.044 176.300 0.003 0.000 0.984 198 D CA 1.510 55.517 54.000 0.011 0.000 0.834 198 D CB -0.280 40.519 40.800 -0.001 0.000 0.955 198 D HN 0.442 nan 8.370 nan 0.000 0.465 199 A N 1.079 123.897 122.820 -0.003 0.000 1.902 199 A HA -0.140 4.213 4.320 0.055 0.000 0.217 199 A C 2.180 179.774 177.584 0.015 0.000 1.181 199 A CA 0.845 52.876 52.037 -0.009 0.000 0.623 199 A CB -0.423 18.555 19.000 -0.037 0.000 0.818 199 A HN 0.103 nan 8.150 nan 0.000 0.443 200 I N 0.072 120.665 120.570 0.038 0.000 2.252 200 I HA -0.184 4.019 4.170 0.055 0.000 0.245 200 I C 2.436 178.551 176.117 -0.005 0.000 1.102 200 I CA 1.072 62.384 61.300 0.020 0.000 1.385 200 I CB -1.363 36.638 38.000 0.001 0.000 1.064 200 I HN 0.290 nan 8.210 nan 0.000 0.414 201 L N 0.693 121.919 121.223 0.005 0.000 2.131 201 L HA -0.172 4.201 4.340 0.055 0.000 0.210 201 L C 2.683 179.557 176.870 0.006 0.000 1.092 201 L CA 1.252 56.096 54.840 0.006 0.000 0.759 201 L CB -0.688 41.377 42.059 0.010 0.000 0.903 201 L HN 0.186 nan 8.230 nan 0.000 0.435 202 A N -1.214 121.609 122.820 0.004 0.000 2.067 202 A HA -0.176 4.177 4.320 0.055 0.000 0.219 202 A C 2.072 179.658 177.584 0.005 0.000 1.158 202 A CA 1.320 53.359 52.037 0.003 0.000 0.661 202 A CB -0.813 18.185 19.000 -0.002 0.000 0.801 202 A HN 0.572 nan 8.150 nan 0.000 0.452 203 C N -0.003 119.299 119.300 0.003 0.000 2.673 203 C HA 0.209 4.702 4.460 0.055 0.000 0.274 203 C C 1.130 176.130 174.990 0.017 0.000 1.276 203 C CA -0.713 58.308 59.018 0.005 0.000 1.701 203 C CB -1.918 25.819 27.740 -0.005 0.000 1.836 203 C HN 0.542 nan 8.230 nan 0.000 0.596 204 K N 1.172 121.584 120.400 0.020 0.000 2.491 204 K HA 0.230 4.583 4.320 0.055 0.000 0.279 204 K C 1.324 177.953 176.600 0.048 0.000 1.026 204 K CA 1.269 57.578 56.287 0.036 0.000 1.070 204 K CB -0.122 32.396 32.500 0.029 0.000 0.887 204 K HN 0.528 nan 8.250 nan 0.000 0.481 205 G N 3.735 112.578 108.800 0.073 0.000 2.189 205 G HA2 -0.313 3.680 3.960 0.055 0.000 0.267 205 G HA3 -0.313 3.680 3.960 0.055 0.000 0.267 205 G C 0.362 175.308 174.900 0.076 0.000 0.975 205 G CA 0.900 46.044 45.100 0.074 0.000 0.644 205 G HN 0.732 nan 8.290 nan 0.000 0.537 206 K N -1.356 119.089 120.400 0.075 0.000 2.483 206 K HA 0.381 4.734 4.320 0.055 0.000 0.206 206 K C 0.389 177.037 176.600 0.081 0.000 1.086 206 K CA -0.422 55.906 56.287 0.069 0.000 1.052 206 K CB 0.757 33.282 32.500 0.042 0.000 0.904 206 K HN 0.307 nan 8.250 nan 0.000 0.557 207 M N 0.669 120.336 119.600 0.112 0.000 2.120 207 M HA 0.219 4.732 4.480 0.055 0.000 0.354 207 M C 0.792 177.253 176.300 0.267 0.000 1.287 207 M CA 0.135 55.499 55.300 0.107 0.000 1.103 207 M CB 1.337 33.888 32.600 -0.081 0.000 1.623 207 M HN 0.157 nan 8.290 nan 0.000 0.471 208 G N 2.220 111.152 108.800 0.221 0.000 2.850 208 G HA2 0.100 4.093 3.960 0.055 0.000 0.211 208 G HA3 0.100 4.093 3.960 0.055 0.000 0.211 208 G C -0.283 174.835 174.900 0.364 0.000 1.124 208 G CA 0.173 45.431 45.100 0.262 0.000 0.769 208 G HN 0.670 nan 8.290 nan 0.000 0.535 209 H N -1.748 117.443 119.070 0.202 0.000 2.987 209 H HA 0.587 5.176 4.556 0.055 0.000 0.316 209 H C -2.449 172.992 175.328 0.188 0.000 1.380 209 H CA -1.817 54.356 56.048 0.209 0.000 1.160 209 H CB 1.442 31.228 29.762 0.039 0.000 1.865 209 H HN -0.083 nan 8.280 nan 0.000 0.521 210 F N 2.424 122.112 119.950 -0.438 0.000 2.588 210 F HA 0.401 4.961 4.527 0.055 0.000 0.314 210 F C -1.181 174.437 175.800 -0.304 0.000 1.134 210 F CA -0.277 57.520 58.000 -0.338 0.000 0.961 210 F CB 1.383 40.258 39.000 -0.208 0.000 1.239 210 F HN 0.646 nan 8.300 nan 0.000 0.448 211 H N 5.739 124.434 119.070 -0.625 0.000 2.457 211 H HA 0.640 5.229 4.556 0.054 0.000 0.335 211 H C -1.005 174.168 175.328 -0.259 0.000 1.115 211 H CA -1.033 54.805 56.048 -0.351 0.000 1.219 211 H CB 1.884 31.492 29.762 -0.256 0.000 1.471 211 H HN 0.410 nan 8.280 nan 0.000 0.491 212 L N 2.505 123.764 121.223 0.060 0.000 2.341 212 L HA 0.652 5.024 4.340 0.055 0.000 0.278 212 L C 0.232 177.165 176.870 0.105 0.000 1.005 212 L CA -0.623 54.319 54.840 0.171 0.000 0.818 212 L CB 1.975 44.156 42.059 0.203 0.000 1.259 212 L HN 0.765 nan 8.230 nan 0.000 0.418 213 G N 1.396 110.357 108.800 0.268 0.000 2.702 213 G HA2 0.373 4.366 3.960 0.055 0.000 0.296 213 G HA3 0.373 4.366 3.960 0.055 0.000 0.296 213 G C -1.293 173.813 174.900 0.343 0.000 1.463 213 G CA -0.513 44.693 45.100 0.177 0.000 0.890 213 G HN 0.335 nan 8.290 nan 0.000 0.534 214 E N 0.278 120.643 120.200 0.276 0.000 2.405 214 E HA 0.422 4.805 4.350 0.055 0.000 0.253 214 E C 1.831 178.574 176.600 0.239 0.000 1.257 214 E CA 0.149 56.720 56.400 0.285 0.000 0.960 214 E CB 1.020 30.843 29.700 0.205 0.000 1.077 214 E HN 0.561 nan 8.360 nan 0.000 0.512 215 A N 1.564 124.497 122.820 0.188 0.000 1.948 215 A HA -0.251 4.102 4.320 0.055 0.000 0.220 215 A C 1.149 178.931 177.584 0.329 0.000 1.177 215 A CA 2.296 54.466 52.037 0.222 0.000 0.636 215 A CB -0.625 18.450 19.000 0.125 0.000 0.815 215 A HN 0.582 nan 8.150 nan 0.000 0.449 216 N N -1.988 116.826 118.700 0.190 0.000 2.321 216 N HA 0.154 4.927 4.740 0.055 0.000 0.242 216 N C 0.064 175.552 175.510 -0.037 0.000 1.141 216 N CA 0.026 53.145 53.050 0.115 0.000 0.864 216 N CB 0.056 38.584 38.487 0.067 0.000 1.100 216 N HN 0.459 nan 8.380 nan 0.000 0.510 217 R N -1.585 118.874 120.500 -0.069 0.000 3.774 217 R HA -0.146 4.227 4.340 0.055 0.000 0.320 217 R C -0.905 175.335 176.300 -0.100 0.000 1.175 217 R CA 0.279 56.273 56.100 -0.178 0.000 0.849 217 R CB -2.326 27.773 30.300 -0.335 0.000 1.365 217 R HN 0.201 nan 8.270 nan 0.000 0.502 218 L N 0.714 121.918 121.223 -0.031 0.000 2.454 218 L HA 0.430 4.802 4.340 0.055 0.000 0.256 218 L C -1.719 175.132 176.870 -0.032 0.000 1.136 218 L CA -1.959 52.862 54.840 -0.032 0.000 0.804 218 L CB 0.159 42.213 42.059 -0.009 0.000 1.181 218 L HN -0.202 nan 8.230 nan 0.000 0.469 219 P HA 0.044 nan 4.420 nan 0.000 0.264 219 P C -2.469 174.757 177.300 -0.123 0.000 1.193 219 P CA -0.668 62.374 63.100 -0.096 0.000 0.763 219 P CB -0.214 31.433 31.700 -0.088 0.000 0.810 220 P HA -0.045 nan 4.420 nan 0.000 0.265 220 P C 0.909 177.778 177.300 -0.718 0.000 1.193 220 P CA 1.086 63.939 63.100 -0.412 0.000 0.765 220 P CB 0.327 31.641 31.700 -0.643 0.000 0.823 221 G N 3.008 111.227 108.800 -0.967 0.000 2.259 221 G HA2 -0.228 3.765 3.960 0.055 0.000 0.217 221 G HA3 -0.228 3.765 3.960 0.055 0.000 0.217 221 G C 0.843 175.368 174.900 -0.626 0.000 1.001 221 G CA -0.073 44.064 45.100 -1.605 0.000 0.627 221 G HN 0.530 nan 8.290 nan 0.000 0.501 222 E N 0.527 120.546 120.200 -0.301 0.000 2.442 222 E HA 0.338 4.721 4.350 0.055 0.000 0.195 222 E C 1.635 178.217 176.600 -0.031 0.000 1.030 222 E CA 0.439 56.757 56.400 -0.136 0.000 0.869 222 E CB 0.453 30.098 29.700 -0.092 0.000 0.857 222 E HN 0.568 nan 8.360 nan 0.000 0.505 223 G N 0.740 109.572 108.800 0.054 0.000 3.217 223 G HA2 0.176 4.169 3.960 0.055 0.000 0.213 223 G HA3 0.176 4.169 3.960 0.055 0.000 0.213 223 G C 0.295 175.268 174.900 0.121 0.000 1.294 223 G CA -0.632 44.527 45.100 0.098 0.000 0.987 223 G HN 0.066 nan 8.290 nan 0.000 0.584 224 R N -0.583 119.959 120.500 0.070 0.000 2.334 224 R HA 0.320 4.693 4.340 0.055 0.000 0.216 224 R C 0.248 176.482 176.300 -0.110 0.000 0.905 224 R CA -0.345 55.763 56.100 0.012 0.000 1.064 224 R CB -0.309 29.996 30.300 0.008 0.000 1.046 224 R HN 0.205 nan 8.270 nan 0.000 0.508 225 L N 3.145 124.216 121.223 -0.254 0.000 2.467 225 L HA 0.175 4.548 4.340 0.055 0.000 0.270 225 L C -1.627 174.743 176.870 -0.833 0.000 1.205 225 L CA -1.796 52.631 54.840 -0.688 0.000 0.828 225 L CB 0.339 41.717 42.059 -1.136 0.000 1.101 225 L HN -0.036 nan 8.230 nan 0.000 0.479 226 P HA -0.014 nan 4.420 nan 0.000 0.237 226 P C 0.226 177.272 177.300 -0.425 0.000 1.788 226 P CA -0.076 62.735 63.100 -0.483 0.000 1.061 226 P CB -0.195 31.262 31.700 -0.405 0.000 1.967 227 W N 1.067 122.390 121.300 0.038 0.000 2.342 227 W HA -0.145 4.548 4.660 0.054 0.000 0.297 227 W C 1.773 178.425 176.519 0.221 0.000 1.213 227 W CA 0.620 58.086 57.345 0.202 0.000 1.251 227 W CB -0.688 29.069 29.460 0.494 0.000 1.136 227 W HN 0.194 nan 8.180 nan 0.000 0.526 228 D N -0.083 120.504 120.400 0.310 0.000 2.144 228 D HA -0.197 4.476 4.640 0.055 0.000 0.199 228 D C 1.819 178.200 176.300 0.135 0.000 0.984 228 D CA 1.504 55.626 54.000 0.204 0.000 0.834 228 D CB -0.508 40.364 40.800 0.121 0.000 0.955 228 D HN 0.372 nan 8.370 nan 0.000 0.465 229 E N 0.344 120.576 120.200 0.052 0.000 2.072 229 E HA -0.115 4.267 4.350 0.055 0.000 0.191 229 E C 2.282 178.885 176.600 0.005 0.000 0.985 229 E CA 0.457 56.864 56.400 0.012 0.000 0.801 229 E CB 0.041 29.717 29.700 -0.040 0.000 0.750 229 E HN 0.208 nan 8.360 nan 0.000 0.452 230 I N 0.011 120.548 120.570 -0.055 0.000 2.133 230 I HA -0.249 3.954 4.170 0.055 0.000 0.238 230 I C 2.054 178.090 176.117 -0.135 0.000 1.074 230 I CA 1.149 62.384 61.300 -0.109 0.000 1.342 230 I CB -0.319 37.553 38.000 -0.213 0.000 1.053 230 I HN 0.108 nan 8.210 nan 0.000 0.404 231 F N 0.830 120.834 119.950 0.090 0.000 2.293 231 F HA -0.083 4.477 4.527 0.055 0.000 0.300 231 F C 2.508 178.307 175.800 -0.003 0.000 1.086 231 F CA 1.180 59.197 58.000 0.028 0.000 1.375 231 F CB -0.938 38.081 39.000 0.031 0.000 1.045 231 F HN 0.040 nan 8.300 nan 0.000 0.516 232 G N -0.229 108.670 108.800 0.165 0.000 2.418 232 G HA2 -0.208 3.785 3.960 0.055 0.000 0.217 232 G HA3 -0.208 3.785 3.960 0.055 0.000 0.217 232 G C 1.885 176.815 174.900 0.051 0.000 1.158 232 G CA 0.798 45.954 45.100 0.093 0.000 0.771 232 G HN 0.427 nan 8.290 nan 0.000 0.545 233 A N 0.442 123.276 122.820 0.023 0.000 1.930 233 A HA 0.178 4.531 4.320 0.055 0.000 0.217 233 A C 2.416 179.982 177.584 -0.029 0.000 1.175 233 A CA 1.030 53.066 52.037 -0.001 0.000 0.627 233 A CB -0.344 18.654 19.000 -0.003 0.000 0.815 233 A HN 0.344 nan 8.150 nan 0.000 0.443 234 L N -0.661 120.518 121.223 -0.074 0.000 2.083 234 L HA -0.210 4.163 4.340 0.055 0.000 0.209 234 L C 2.528 179.421 176.870 0.039 0.000 1.083 234 L CA 1.665 56.451 54.840 -0.089 0.000 0.752 234 L CB -0.390 41.567 42.059 -0.170 0.000 0.899 234 L HN 0.368 nan 8.230 nan 0.000 0.433 235 K N -0.212 120.222 120.400 0.057 0.000 2.103 235 K HA -0.177 4.176 4.320 0.055 0.000 0.204 235 K C 1.990 178.617 176.600 0.044 0.000 1.052 235 K CA 1.031 57.354 56.287 0.060 0.000 0.945 235 K CB -0.069 32.465 32.500 0.057 0.000 0.722 235 K HN 0.274 nan 8.250 nan 0.000 0.443 236 E N 1.011 121.231 120.200 0.034 0.000 2.153 236 E HA -0.168 4.214 4.350 0.055 0.000 0.194 236 E C 1.727 178.345 176.600 0.030 0.000 0.988 236 E CA 1.097 57.513 56.400 0.028 0.000 0.811 236 E CB -0.021 29.692 29.700 0.022 0.000 0.746 236 E HN 0.433 nan 8.360 nan 0.000 0.466 237 I N -3.928 116.663 120.570 0.035 0.000 3.793 237 I HA 0.336 4.539 4.170 0.055 0.000 0.315 237 I C 1.053 177.213 176.117 0.072 0.000 1.275 237 I CA 0.407 61.734 61.300 0.046 0.000 1.214 237 I CB 0.241 38.263 38.000 0.037 0.000 1.018 237 I HN 0.046 nan 8.210 nan 0.000 0.439 238 G N 1.709 110.550 108.800 0.070 0.000 2.273 238 G HA2 -0.365 3.628 3.960 0.055 0.000 0.280 238 G HA3 -0.365 3.628 3.960 0.055 0.000 0.280 238 G C 0.007 174.963 174.900 0.093 0.000 1.047 238 G CA 0.314 45.453 45.100 0.065 0.000 0.869 238 G HN 0.725 nan 8.290 nan 0.000 0.502 239 Y N 1.427 121.719 120.300 -0.014 0.000 2.569 239 Y HA 0.367 4.950 4.550 0.054 0.000 0.332 239 Y C 1.048 176.951 175.900 0.005 0.000 1.120 239 Y CA 0.270 58.362 58.100 -0.013 0.000 1.416 239 Y CB 0.824 39.248 38.460 -0.061 0.000 1.210 239 Y HN 0.290 nan 8.280 nan 0.000 0.528 240 D N 2.905 123.001 120.400 -0.507 0.000 2.535 240 D HA 0.204 4.877 4.640 0.055 0.000 0.229 240 D C 0.667 176.629 176.300 -0.563 0.000 1.238 240 D CA -0.130 53.630 54.000 -0.400 0.000 0.824 240 D CB -0.130 40.564 40.800 -0.178 0.000 1.045 240 D HN 0.606 nan 8.370 nan 0.000 0.500 241 G N 0.385 108.423 108.800 -1.270 0.000 2.535 241 G HA2 0.436 4.429 3.960 0.055 0.000 0.282 241 G HA3 0.436 4.429 3.960 0.055 0.000 0.282 241 G C 0.270 175.022 174.900 -0.247 0.000 1.350 241 G CA -0.271 44.402 45.100 -0.711 0.000 1.039 241 G HN 0.200 nan 8.290 nan 0.000 0.509 242 T N -1.799 112.852 114.554 0.163 0.000 2.926 242 T HA 0.493 4.876 4.350 0.055 0.000 0.307 242 T C -0.029 174.991 174.700 0.533 0.000 1.059 242 T CA -0.016 62.287 62.100 0.339 0.000 1.122 242 T CB 0.686 69.769 68.868 0.359 0.000 0.972 242 T HN 0.297 nan 8.240 nan 0.000 0.545 243 I N 2.006 122.834 120.570 0.431 0.000 2.512 243 I HA 0.444 4.647 4.170 0.055 0.000 0.287 243 I C -0.931 175.402 176.117 0.360 0.000 1.069 243 I CA -1.161 60.387 61.300 0.412 0.000 1.056 243 I CB 2.327 40.574 38.000 0.412 0.000 1.229 243 I HN 0.427 nan 8.210 nan 0.000 0.429 244 V N 6.516 126.625 119.914 0.324 0.000 2.588 244 V HA 0.469 4.622 4.120 0.055 0.000 0.304 244 V C 0.063 176.215 176.094 0.097 0.000 1.042 244 V CA -0.701 61.758 62.300 0.264 0.000 0.877 244 V CB 2.061 34.137 31.823 0.421 0.000 0.996 244 V HN 0.738 nan 8.190 nan 0.000 0.425 245 M N 2.555 122.156 119.600 0.003 0.000 2.216 245 M HA 0.653 5.166 4.480 0.055 0.000 0.356 245 M C -0.184 175.947 176.300 -0.282 0.000 1.205 245 M CA 0.121 55.355 55.300 -0.111 0.000 1.122 245 M CB 1.088 33.633 32.600 -0.092 0.000 1.571 245 M HN 0.686 nan 8.290 nan 0.000 0.464 246 E N 3.901 123.861 120.200 -0.400 0.000 3.374 246 E HA 0.444 4.827 4.350 0.055 0.000 0.223 246 E C -2.704 173.428 176.600 -0.779 0.000 1.210 246 E CA -1.909 54.092 56.400 -0.665 0.000 0.987 246 E CB 1.045 30.200 29.700 -0.907 0.000 1.322 246 E HN 0.480 nan 8.360 nan 0.000 0.404 247 P HA 0.235 nan 4.420 nan 0.000 0.286 247 P C -1.164 175.748 177.300 -0.647 0.000 1.269 247 P CA -0.242 62.588 63.100 -0.451 0.000 0.787 247 P CB 0.326 31.941 31.700 -0.143 0.000 0.920 248 F N 2.581 122.413 119.950 -0.197 0.000 2.532 248 F HA 0.413 4.973 4.527 0.055 0.000 0.365 248 F C 1.086 176.752 175.800 -0.223 0.000 1.112 248 F CA -0.155 57.706 58.000 -0.231 0.000 1.082 248 F CB 1.035 39.861 39.000 -0.289 0.000 1.319 248 F HN 0.176 nan 8.300 nan 0.000 0.457 249 M N 1.191 120.742 119.600 -0.082 0.000 2.292 249 M HA 0.281 4.794 4.480 0.055 0.000 0.286 249 M C 0.215 176.444 176.300 -0.118 0.000 1.002 249 M CA 0.208 55.442 55.300 -0.110 0.000 1.029 249 M CB 0.800 33.315 32.600 -0.142 0.000 1.537 249 M HN 0.253 nan 8.290 nan 0.000 0.543 250 R N 2.086 122.511 120.500 -0.125 0.000 2.514 250 R HA 0.387 4.760 4.340 0.055 0.000 0.301 250 R C -0.296 175.935 176.300 -0.115 0.000 0.962 250 R CA -0.492 55.539 56.100 -0.116 0.000 0.882 250 R CB 1.892 32.115 30.300 -0.128 0.000 1.143 250 R HN 0.121 nan 8.270 nan 0.000 0.452 251 K N 0.027 120.373 120.400 -0.090 0.000 2.240 251 K HA 0.631 4.984 4.320 0.055 0.000 0.237 251 K C 0.573 177.143 176.600 -0.050 0.000 1.027 251 K CA -0.178 56.062 56.287 -0.079 0.000 0.937 251 K CB 1.144 33.626 32.500 -0.030 0.000 1.171 251 K HN 0.529 nan 8.250 nan 0.000 0.479 252 G N -1.045 107.746 108.800 -0.015 0.000 2.234 252 G HA2 -0.183 3.810 3.960 0.055 0.000 0.235 252 G HA3 -0.183 3.810 3.960 0.055 0.000 0.235 252 G C 0.303 175.199 174.900 -0.005 0.000 0.997 252 G CA -0.110 44.993 45.100 0.005 0.000 0.623 252 G HN 1.011 nan 8.290 nan 0.000 0.514 253 G N -0.788 107.984 108.800 -0.048 0.000 3.016 253 G HA2 0.607 4.600 3.960 0.055 0.000 0.270 253 G HA3 0.607 4.600 3.960 0.055 0.000 0.270 253 G C 1.021 175.886 174.900 -0.059 0.000 1.352 253 G CA 1.026 46.093 45.100 -0.055 0.000 1.060 253 G HN 0.556 nan 8.290 nan 0.000 0.538 254 S N -1.158 114.513 115.700 -0.047 0.000 2.382 254 S HA -0.133 4.369 4.470 0.055 0.000 0.228 254 S C 2.576 177.121 174.600 -0.093 0.000 1.027 254 S CA 1.222 59.439 58.200 0.028 0.000 0.991 254 S CB -0.229 63.082 63.200 0.184 0.000 0.823 254 S HN 0.317 nan 8.310 nan 0.000 0.469 255 V N 1.986 121.623 119.914 -0.463 0.000 2.295 255 V HA -0.172 3.981 4.120 0.055 0.000 0.246 255 V C 2.426 178.277 176.094 -0.406 0.000 1.049 255 V CA 1.964 63.839 62.300 -0.708 0.000 1.024 255 V CB -1.080 30.232 31.823 -0.851 0.000 0.648 255 V HN 0.443 nan 8.190 nan 0.000 0.447 256 S N -0.135 115.369 115.700 -0.327 0.000 2.365 256 S HA -0.299 4.204 4.470 0.055 0.000 0.225 256 S C 2.087 176.403 174.600 -0.473 0.000 1.039 256 S CA 2.096 60.083 58.200 -0.355 0.000 1.033 256 S CB -0.476 62.579 63.200 -0.243 0.000 0.887 256 S HN 0.594 nan 8.310 nan 0.000 0.447 257 R N 1.378 121.717 120.500 -0.268 0.000 2.092 257 R HA -0.029 4.344 4.340 0.055 0.000 0.231 257 R C 2.356 178.550 176.300 -0.177 0.000 1.119 257 R CA 1.201 57.196 56.100 -0.176 0.000 0.970 257 R CB -0.478 29.917 30.300 0.159 0.000 0.864 257 R HN 0.388 nan 8.270 nan 0.000 0.440 258 A N 0.600 123.354 122.820 -0.110 0.000 1.933 258 A HA -0.103 4.250 4.320 0.055 0.000 0.218 258 A C 1.935 179.412 177.584 -0.178 0.000 1.175 258 A CA 1.654 53.634 52.037 -0.096 0.000 0.628 258 A CB -0.285 18.870 19.000 0.260 0.000 0.814 258 A HN 0.343 nan 8.150 nan 0.000 0.444 259 V N -4.223 115.507 119.914 -0.306 0.000 3.444 259 V HA 0.566 4.719 4.120 0.055 0.000 0.308 259 V C 1.102 176.936 176.094 -0.434 0.000 1.371 259 V CA 0.381 62.461 62.300 -0.366 0.000 1.141 259 V CB -0.828 30.508 31.823 -0.812 0.000 1.037 259 V HN 1.496 nan 8.190 nan 0.000 0.433 260 G N 0.605 109.031 108.800 -0.623 0.000 2.198 260 G HA2 -0.195 3.798 3.960 0.055 0.000 0.257 260 G HA3 -0.195 3.798 3.960 0.055 0.000 0.257 260 G C -0.031 174.101 174.900 -1.280 0.000 1.042 260 G CA 0.154 44.651 45.100 -1.005 0.000 0.791 260 G HN 0.918 nan 8.290 nan 0.000 0.502 261 V N 0.084 119.345 119.914 -1.089 0.000 2.322 261 V HA 0.365 4.517 4.120 0.055 0.000 0.258 261 V C 0.970 176.705 176.094 -0.599 0.000 1.074 261 V CA -0.057 61.846 62.300 -0.662 0.000 0.909 261 V CB -0.111 31.481 31.823 -0.385 0.000 1.090 261 V HN 0.493 nan 8.190 nan 0.000 0.486 262 W N 4.785 126.053 121.300 -0.052 0.000 3.239 262 W HA 0.327 5.019 4.660 0.053 0.000 0.348 262 W C 1.027 177.523 176.519 -0.038 0.000 1.183 262 W CA -0.810 56.507 57.345 -0.046 0.000 1.819 262 W CB 0.390 29.824 29.460 -0.045 0.000 1.091 262 W HN 0.505 nan 8.180 nan 0.000 0.629 263 R N -0.142 120.414 120.500 0.092 0.000 2.710 263 R HA 0.317 4.689 4.340 0.055 0.000 0.270 263 R C -1.478 174.820 176.300 -0.003 0.000 1.021 263 R CA -0.989 55.144 56.100 0.054 0.000 0.889 263 R CB 0.933 31.267 30.300 0.056 0.000 1.243 263 R HN -0.245 nan 8.270 nan 0.000 0.464 264 D N 1.502 121.898 120.400 -0.006 0.000 2.417 264 D HA 0.078 4.751 4.640 0.055 0.000 0.250 264 D C 0.401 176.681 176.300 -0.033 0.000 1.166 264 D CA -0.049 53.934 54.000 -0.028 0.000 0.881 264 D CB 0.859 41.645 40.800 -0.023 0.000 1.164 264 D HN 0.518 nan 8.370 nan 0.000 0.467 265 M N 2.124 121.693 119.600 -0.052 0.000 2.333 265 M HA 0.003 4.516 4.480 0.055 0.000 0.257 265 M C 1.451 177.719 176.300 -0.053 0.000 1.078 265 M CA 0.209 55.479 55.300 -0.049 0.000 1.005 265 M CB -0.338 32.225 32.600 -0.062 0.000 1.444 265 M HN 0.489 nan 8.290 nan 0.000 0.496 266 S N -0.343 115.319 115.700 -0.063 0.000 2.556 266 S HA 0.049 4.552 4.470 0.055 0.000 0.216 266 S C 0.826 175.397 174.600 -0.048 0.000 0.970 266 S CA 0.113 58.271 58.200 -0.070 0.000 0.912 266 S CB -0.396 62.743 63.200 -0.101 0.000 0.790 266 S HN 0.523 nan 8.310 nan 0.000 0.504 267 N N 1.258 119.937 118.700 -0.035 0.000 2.735 267 N HA -0.171 4.601 4.740 0.055 0.000 0.248 267 N C 0.733 176.229 175.510 -0.023 0.000 1.083 267 N CA 1.237 54.273 53.050 -0.024 0.000 0.703 267 N CB -1.798 36.678 38.487 -0.019 0.000 1.005 267 N HN 1.252 nan 8.380 nan 0.000 0.550 268 G N -1.951 106.832 108.800 -0.028 0.000 2.168 268 G HA2 -0.095 3.897 3.960 0.055 0.000 0.257 268 G HA3 -0.095 3.897 3.960 0.055 0.000 0.257 268 G C 0.448 175.332 174.900 -0.025 0.000 0.997 268 G CA 0.842 45.928 45.100 -0.025 0.000 0.708 268 G HN 1.566 nan 8.290 nan 0.000 0.520 269 A N 0.404 123.204 122.820 -0.034 0.000 2.565 269 A HA 0.530 4.883 4.320 0.055 0.000 0.237 269 A C 1.242 178.814 177.584 -0.020 0.000 1.053 269 A CA 1.415 53.434 52.037 -0.029 0.000 0.755 269 A CB 0.043 19.014 19.000 -0.050 0.000 0.980 269 A HN 1.910 nan 8.150 nan 0.000 0.506 270 T N -0.005 114.549 114.554 0.001 0.000 2.816 270 T HA 0.302 4.685 4.350 0.055 0.000 0.282 270 T C 0.488 175.217 174.700 0.048 0.000 0.993 270 T CA 0.003 62.112 62.100 0.015 0.000 0.994 270 T CB 0.695 69.572 68.868 0.016 0.000 1.025 270 T HN 0.510 nan 8.240 nan 0.000 0.529 271 D N -0.044 120.398 120.400 0.070 0.000 2.178 271 D HA -0.076 4.597 4.640 0.055 0.000 0.201 271 D C 1.902 178.313 176.300 0.186 0.000 0.980 271 D CA 1.168 55.266 54.000 0.163 0.000 0.842 271 D CB -0.215 40.618 40.800 0.056 0.000 0.948 271 D HN 0.802 nan 8.370 nan 0.000 0.472 272 E N 1.195 121.454 120.200 0.100 0.000 2.072 272 E HA -0.186 4.197 4.350 0.055 0.000 0.191 272 E C 1.849 178.516 176.600 0.113 0.000 0.985 272 E CA 1.311 57.770 56.400 0.099 0.000 0.801 272 E CB -0.186 29.545 29.700 0.052 0.000 0.750 272 E HN 0.402 nan 8.360 nan 0.000 0.452 273 E N -0.767 119.482 120.200 0.082 0.000 2.106 273 E HA -0.184 4.199 4.350 0.055 0.000 0.192 273 E C 1.866 178.521 176.600 0.092 0.000 0.984 273 E CA 1.298 57.737 56.400 0.065 0.000 0.806 273 E CB -0.065 29.653 29.700 0.030 0.000 0.750 273 E HN 0.240 nan 8.360 nan 0.000 0.458 274 M N 1.224 120.888 119.600 0.106 0.000 2.117 274 M HA -0.145 4.368 4.480 0.055 0.000 0.262 274 M C 1.657 178.151 176.300 0.324 0.000 1.065 274 M CA 1.333 56.687 55.300 0.090 0.000 1.114 274 M CB -0.795 31.734 32.600 -0.119 0.000 1.361 274 M HN 0.124 nan 8.290 nan 0.000 0.408 275 D N 0.230 120.877 120.400 0.411 0.000 2.104 275 D HA -0.184 4.489 4.640 0.055 0.000 0.194 275 D C 1.944 178.391 176.300 0.245 0.000 0.994 275 D CA 1.356 55.611 54.000 0.425 0.000 0.830 275 D CB -0.293 40.707 40.800 0.334 0.000 0.959 275 D HN 0.304 nan 8.370 nan 0.000 0.452 276 E N 0.999 121.297 120.200 0.163 0.000 2.077 276 E HA -0.128 4.255 4.350 0.055 0.000 0.193 276 E C 2.009 178.654 176.600 0.075 0.000 0.989 276 E CA 1.120 57.577 56.400 0.095 0.000 0.800 276 E CB -0.018 29.721 29.700 0.066 0.000 0.746 276 E HN 0.162 nan 8.360 nan 0.000 0.452 277 R N -0.411 120.142 120.500 0.089 0.000 2.148 277 R HA 0.039 4.412 4.340 0.055 0.000 0.227 277 R C 2.274 178.599 176.300 0.042 0.000 1.103 277 R CA 0.988 57.121 56.100 0.055 0.000 0.983 277 R CB -0.241 30.096 30.300 0.062 0.000 0.874 277 R HN 0.204 nan 8.270 nan 0.000 0.451 278 A N 1.160 124.033 122.820 0.087 0.000 1.897 278 A HA -0.106 4.246 4.320 0.055 0.000 0.215 278 A C 2.003 179.612 177.584 0.042 0.000 1.181 278 A CA 0.882 52.934 52.037 0.024 0.000 0.620 278 A CB -0.211 18.795 19.000 0.010 0.000 0.821 278 A HN 0.171 nan 8.150 nan 0.000 0.443 279 R N -0.960 119.561 120.500 0.036 0.000 2.081 279 R HA -0.097 4.276 4.340 0.055 0.000 0.235 279 R C 2.346 178.608 176.300 -0.064 0.000 1.131 279 R CA 1.437 57.508 56.100 -0.047 0.000 0.960 279 R CB -0.274 30.022 30.300 -0.008 0.000 0.856 279 R HN 0.255 nan 8.270 nan 0.000 0.436 280 R N 0.274 120.757 120.500 -0.028 0.000 2.081 280 R HA -0.044 4.329 4.340 0.055 0.000 0.235 280 R C 2.406 178.689 176.300 -0.028 0.000 1.131 280 R CA 1.443 57.526 56.100 -0.028 0.000 0.960 280 R CB -0.957 29.327 30.300 -0.026 0.000 0.856 280 R HN 0.087 nan 8.270 nan 0.000 0.436 281 S N 0.129 115.800 115.700 -0.048 0.000 2.368 281 S HA -0.078 4.425 4.470 0.055 0.000 0.225 281 S C 1.741 176.337 174.600 -0.007 0.000 1.030 281 S CA 0.977 59.145 58.200 -0.053 0.000 0.999 281 S CB -0.286 62.862 63.200 -0.085 0.000 0.844 281 S HN 0.220 nan 8.310 nan 0.000 0.459 282 L N 1.903 123.080 121.223 -0.076 0.000 2.046 282 L HA -0.019 4.354 4.340 0.055 0.000 0.208 282 L C 2.389 179.166 176.870 -0.154 0.000 1.077 282 L CA 2.191 56.919 54.840 -0.187 0.000 0.747 282 L CB -1.160 40.564 42.059 -0.560 0.000 0.896 282 L HN 0.317 nan 8.230 nan 0.000 0.432 283 Q N -0.908 118.822 119.800 -0.118 0.000 2.084 283 Q HA -0.255 4.118 4.340 0.055 0.000 0.202 283 Q C 2.147 178.096 176.000 -0.086 0.000 0.978 283 Q CA 2.171 57.914 55.803 -0.100 0.000 0.844 283 Q CB -0.755 27.943 28.738 -0.065 0.000 0.898 283 Q HN 0.548 nan 8.270 nan 0.000 0.426 284 F N -0.465 119.371 119.950 -0.190 0.000 2.095 284 F HA -0.202 4.357 4.527 0.055 0.000 0.298 284 F C 1.818 177.427 175.800 -0.318 0.000 1.104 284 F CA 1.595 59.461 58.000 -0.223 0.000 1.232 284 F CB -0.401 38.462 39.000 -0.229 0.000 0.987 284 F HN -0.021 nan 8.300 nan 0.000 0.475 285 V N 1.019 120.799 119.914 -0.223 0.000 2.307 285 V HA -0.275 3.877 4.120 0.055 0.000 0.245 285 V C 2.517 178.324 176.094 -0.479 0.000 1.045 285 V CA 2.236 64.288 62.300 -0.414 0.000 1.024 285 V CB -0.674 31.103 31.823 -0.077 0.000 0.651 285 V HN 0.286 nan 8.190 nan 0.000 0.449 286 R N -0.088 120.238 120.500 -0.290 0.000 2.096 286 R HA -0.159 4.214 4.340 0.055 0.000 0.235 286 R C 2.069 178.193 176.300 -0.293 0.000 1.127 286 R CA 1.680 57.636 56.100 -0.241 0.000 0.968 286 R CB -0.488 29.710 30.300 -0.170 0.000 0.861 286 R HN 0.532 nan 8.270 nan 0.000 0.440 287 D N 0.620 120.821 120.400 -0.332 0.000 2.117 287 D HA -0.136 4.537 4.640 0.055 0.000 0.197 287 D C 1.772 177.828 176.300 -0.405 0.000 0.987 287 D CA 1.119 54.928 54.000 -0.319 0.000 0.829 287 D CB -0.029 40.591 40.800 -0.300 0.000 0.961 287 D HN 0.026 nan 8.370 nan 0.000 0.460 288 K N 0.456 120.460 120.400 -0.661 0.000 2.148 288 K HA -0.005 4.348 4.320 0.055 0.000 0.204 288 K C 2.321 178.608 176.600 -0.522 0.000 1.050 288 K CA 0.236 56.090 56.287 -0.723 0.000 0.942 288 K CB -0.365 31.318 32.500 -1.361 0.000 0.724 288 K HN 0.278 nan 8.250 nan 0.000 0.446 289 L N 0.817 121.743 121.223 -0.496 0.000 2.217 289 L HA -0.012 4.361 4.340 0.055 0.000 0.211 289 L C 1.452 178.240 176.870 -0.136 0.000 1.107 289 L CA 0.058 54.763 54.840 -0.224 0.000 0.783 289 L CB -0.550 41.414 42.059 -0.157 0.000 0.919 289 L HN -0.002 nan 8.230 nan 0.000 0.442 290 A N 0.000 122.722 122.820 -0.163 0.000 2.254 290 A HA 0.000 4.353 4.320 0.055 0.000 0.244 290 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 290 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486