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 3bv6_1_C DATA FIRST_RESID 3 DATA SEQUENCE KVNEITRESW ILSTFPEWGT WLNEEIEQTV VEPNTFSMWW LGCTGIWLKS DATA SEQUENCE AGNTNLSIDF WCGTGKKTQK NRLMNTQHQM MRMGGVEALQ PNLRTSIFPL DATA SEQUENCE DPFAIKEIDA VLASHDHADH IDVNVAAAVL QNCGEHVKFI GPQACVDLWL DATA SEQUENCE GWGVPQERCI VAKVGDVLEI GDVKIRVLDS FDRTALVTLP KGVSSYDKAI DATA SEQUENCE LDGMDERAVN YLIETSGGSV YHSGDSHYSN YYAKHGNDYQ IDVALLSYGE DATA SEQUENCE NPRGVTDKMT SSDVLRAAES LDCQVVVPFH HDIWANFQND PREIEVLWNM DATA SEQUENCE KKDRLQYQFA PFFWQVGGKY TYPTDKGRMH YQHFRGFQDI FKNEPELPYK DATA SEQUENCE AFL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 V N 4.172 124.084 119.914 -0.003 0.000 2.427 4 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 4 V C 1.204 177.296 176.094 -0.004 0.000 1.051 4 V CA 2.394 64.690 62.300 -0.007 0.000 1.048 4 V CB -0.338 31.477 31.823 -0.013 0.000 0.666 4 V HN 0.847 nan 8.190 nan 0.000 0.456 5 N N -1.173 117.526 118.700 -0.001 0.000 2.383 5 N HA -0.024 4.716 4.740 -0.000 0.000 0.192 5 N C 1.030 176.543 175.510 0.006 0.000 1.141 5 N CA 0.201 53.252 53.050 0.001 0.000 0.851 5 N CB 0.087 38.574 38.487 -0.001 0.000 0.976 5 N HN 0.559 nan 8.380 nan 0.000 0.465 6 E N 0.646 120.851 120.200 0.008 0.000 2.474 6 E HA 0.245 4.595 4.350 -0.000 0.000 0.195 6 E C -0.068 176.545 176.600 0.023 0.000 1.039 6 E CA -0.031 56.377 56.400 0.013 0.000 0.881 6 E CB 0.553 30.260 29.700 0.012 0.000 0.970 6 E HN 0.420 nan 8.360 nan 0.000 0.486 7 I N 1.567 122.152 120.570 0.025 0.000 2.377 7 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 7 I C 0.354 176.498 176.117 0.046 0.000 0.987 7 I CA -0.487 60.839 61.300 0.043 0.000 1.185 7 I CB 1.683 39.705 38.000 0.037 0.000 1.341 7 I HN -0.086 nan 8.210 nan 0.000 0.455 8 T N 1.690 116.287 114.554 0.072 0.000 2.926 8 T HA 0.383 4.733 4.350 -0.000 0.000 0.289 8 T C 0.860 175.645 174.700 0.141 0.000 1.054 8 T CA -0.840 61.305 62.100 0.075 0.000 1.015 8 T CB 2.113 71.016 68.868 0.058 0.000 1.167 8 T HN 0.628 nan 8.240 nan 0.000 0.526 9 R N 0.414 121.001 120.500 0.145 0.000 2.096 9 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 9 R C 2.155 178.615 176.300 0.267 0.000 1.139 9 R CA 2.308 58.563 56.100 0.258 0.000 0.952 9 R CB -0.411 29.998 30.300 0.183 0.000 0.854 9 R HN 0.921 nan 8.270 nan 0.000 0.436 10 E N 0.018 120.298 120.200 0.133 0.000 2.058 10 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 10 E C 1.853 178.491 176.600 0.063 0.000 0.997 10 E CA 1.884 58.324 56.400 0.067 0.000 0.801 10 E CB -0.058 29.658 29.700 0.027 0.000 0.746 10 E HN 0.519 nan 8.360 nan 0.000 0.450 11 S N -0.191 115.563 115.700 0.091 0.000 2.383 11 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 11 S C 1.796 176.469 174.600 0.121 0.000 1.026 11 S CA 0.850 59.096 58.200 0.077 0.000 0.981 11 S CB -0.850 62.392 63.200 0.071 0.000 0.818 11 S HN 0.619 nan 8.310 nan 0.000 0.472 12 W N 2.608 123.920 121.300 0.020 0.000 2.333 12 W HA -0.018 4.642 4.660 -0.000 0.000 0.316 12 W C 1.748 178.311 176.519 0.075 0.000 1.215 12 W CA 1.176 58.539 57.345 0.031 0.000 1.278 12 W CB -0.767 28.718 29.460 0.041 0.000 1.154 12 W HN 0.264 nan 8.180 nan 0.000 0.486 13 I N 0.637 121.042 120.570 -0.275 0.000 2.163 13 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 13 I C 2.513 178.531 176.117 -0.165 0.000 1.085 13 I CA 1.793 62.863 61.300 -0.383 0.000 1.347 13 I CB -0.840 37.002 38.000 -0.263 0.000 1.044 13 I HN 0.023 nan 8.210 nan 0.000 0.408 14 L N 0.288 121.445 121.223 -0.110 0.000 2.275 14 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 14 L C 2.557 179.373 176.870 -0.090 0.000 1.119 14 L CA 1.348 56.135 54.840 -0.088 0.000 0.790 14 L CB -0.535 41.483 42.059 -0.068 0.000 0.919 14 L HN 0.369 nan 8.230 nan 0.000 0.443 15 S N -2.874 112.766 115.700 -0.100 0.000 2.501 15 S HA -0.020 4.449 4.470 -0.000 0.000 0.220 15 S C 1.677 176.182 174.600 -0.159 0.000 0.997 15 S CA 0.727 58.876 58.200 -0.086 0.000 0.919 15 S CB 0.014 63.200 63.200 -0.023 0.000 0.778 15 S HN 0.287 nan 8.310 nan 0.000 0.523 16 T N 0.739 115.105 114.554 -0.314 0.000 3.042 16 T HA 0.415 4.765 4.350 -0.000 0.000 0.245 16 T C -0.143 174.152 174.700 -0.675 0.000 1.029 16 T CA 0.190 61.949 62.100 -0.569 0.000 1.120 16 T CB -0.093 68.179 68.868 -0.994 0.000 0.917 16 T HN 0.356 nan 8.240 nan 0.000 0.467 17 F N 2.174 121.961 119.950 -0.273 0.000 2.507 17 F HA 0.532 5.059 4.527 -0.000 0.000 0.327 17 F C -2.011 173.673 175.800 -0.194 0.000 1.068 17 F CA -2.617 55.232 58.000 -0.252 0.000 0.965 17 F CB 0.539 39.315 39.000 -0.373 0.000 1.192 17 F HN -0.142 nan 8.300 nan 0.000 0.476 18 P HA 0.174 nan 4.420 nan 0.000 0.274 18 P C -0.110 177.241 177.300 0.085 0.000 1.246 18 P CA -0.217 62.921 63.100 0.064 0.000 0.795 18 P CB 1.055 32.781 31.700 0.043 0.000 1.006 19 E N 0.158 120.435 120.200 0.128 0.000 2.130 19 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 19 E C 0.886 177.672 176.600 0.310 0.000 0.998 19 E CA 1.843 58.330 56.400 0.144 0.000 0.806 19 E CB -0.370 29.449 29.700 0.198 0.000 0.738 19 E HN 0.548 nan 8.360 nan 0.000 0.459 20 W N 0.062 121.354 121.300 -0.013 0.000 3.220 20 W HA 0.449 5.109 4.660 -0.000 0.000 0.328 20 W C 1.317 177.876 176.519 0.065 0.000 1.205 20 W CA 0.435 57.774 57.345 -0.009 0.000 1.773 20 W CB -0.229 29.231 29.460 -0.001 0.000 1.086 20 W HN 0.215 nan 8.180 nan 0.000 0.622 21 G N 1.300 110.245 108.800 0.242 0.000 2.622 21 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.307 21 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.307 21 G C 0.959 175.970 174.900 0.185 0.000 1.226 21 G CA 1.942 47.139 45.100 0.162 0.000 0.997 21 G HN 0.361 nan 8.290 nan 0.000 0.551 22 T N -3.248 111.397 114.554 0.152 0.000 3.176 22 T HA 0.244 4.594 4.350 -0.000 0.000 0.263 22 T C 1.460 176.222 174.700 0.104 0.000 1.021 22 T CA 0.880 63.039 62.100 0.098 0.000 0.905 22 T CB 0.075 68.960 68.868 0.029 0.000 1.057 22 T HN 0.742 nan 8.240 nan 0.000 0.558 23 W N 1.546 122.861 121.300 0.025 0.000 2.302 23 W HA -0.191 4.469 4.660 -0.000 0.000 0.320 23 W C 1.404 177.915 176.519 -0.013 0.000 1.241 23 W CA 0.883 58.224 57.345 -0.008 0.000 1.264 23 W CB -0.658 28.778 29.460 -0.040 0.000 1.154 23 W HN 0.403 nan 8.180 nan 0.000 0.483 24 L N 1.863 123.309 121.223 0.371 0.000 2.209 24 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 24 L C 2.227 178.968 176.870 -0.216 0.000 1.094 24 L CA 1.645 56.577 54.840 0.153 0.000 0.790 24 L CB -1.183 41.031 42.059 0.258 0.000 0.932 24 L HN -0.098 nan 8.230 nan 0.000 0.447 25 N N 0.128 118.721 118.700 -0.178 0.000 2.036 25 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 25 N C 1.609 176.933 175.510 -0.309 0.000 1.037 25 N CA 2.024 54.897 53.050 -0.295 0.000 0.855 25 N CB -0.111 38.280 38.487 -0.161 0.000 1.033 25 N HN 0.544 nan 8.380 nan 0.000 0.423 26 E N 0.698 120.753 120.200 -0.242 0.000 2.051 26 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 26 E C 1.869 178.290 176.600 -0.298 0.000 0.991 26 E CA 0.939 57.182 56.400 -0.260 0.000 0.799 26 E CB -0.067 29.464 29.700 -0.283 0.000 0.748 26 E HN 0.293 nan 8.360 nan 0.000 0.449 27 E N 1.191 121.193 120.200 -0.330 0.000 2.058 27 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 27 E C 1.861 178.278 176.600 -0.305 0.000 0.997 27 E CA 1.280 57.524 56.400 -0.260 0.000 0.801 27 E CB -0.221 29.405 29.700 -0.123 0.000 0.746 27 E HN 0.241 nan 8.360 nan 0.000 0.450 28 I N 0.496 120.710 120.570 -0.593 0.000 2.127 28 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 28 I C 2.369 178.237 176.117 -0.416 0.000 1.075 28 I CA 1.708 62.489 61.300 -0.865 0.000 1.334 28 I CB -0.405 36.783 38.000 -1.354 0.000 1.040 28 I HN 0.204 nan 8.210 nan 0.000 0.405 29 E N 0.231 120.227 120.200 -0.339 0.000 2.085 29 E HA -0.329 4.021 4.350 -0.000 0.000 0.194 29 E C 2.109 178.648 176.600 -0.101 0.000 0.994 29 E CA 1.453 57.747 56.400 -0.176 0.000 0.801 29 E CB -0.163 29.441 29.700 -0.160 0.000 0.743 29 E HN 0.387 nan 8.360 nan 0.000 0.453 30 Q N 0.920 120.650 119.800 -0.117 0.000 2.224 30 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 30 Q C 0.120 176.111 176.000 -0.014 0.000 0.970 30 Q CA 0.831 56.591 55.803 -0.072 0.000 0.865 30 Q CB -0.028 28.648 28.738 -0.103 0.000 0.922 30 Q HN -0.011 nan 8.270 nan 0.000 0.445 31 T N 0.724 115.294 114.554 0.027 0.000 2.867 31 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 31 T C -0.642 174.128 174.700 0.116 0.000 0.989 31 T CA -0.120 62.057 62.100 0.128 0.000 1.159 31 T CB 0.885 69.951 68.868 0.330 0.000 0.928 31 T HN -0.033 nan 8.240 nan 0.000 0.538 32 V N 5.615 125.583 119.914 0.089 0.000 2.288 32 V HA 0.157 4.277 4.120 -0.000 0.000 0.266 32 V C 0.375 176.516 176.094 0.079 0.000 1.048 32 V CA -0.747 61.595 62.300 0.070 0.000 0.842 32 V CB 0.850 32.696 31.823 0.037 0.000 1.064 32 V HN 0.719 nan 8.190 nan 0.000 0.472 33 V N 5.304 125.281 119.914 0.105 0.000 2.446 33 V HA 0.130 4.250 4.120 -0.000 0.000 0.276 33 V C 0.793 176.921 176.094 0.058 0.000 1.030 33 V CA -0.371 61.985 62.300 0.093 0.000 1.033 33 V CB 0.364 32.272 31.823 0.142 0.000 0.993 33 V HN 0.743 nan 8.190 nan 0.000 0.477 34 E N 6.218 126.434 120.200 0.027 0.000 2.398 34 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 34 E C -2.263 174.350 176.600 0.022 0.000 1.046 34 E CA -1.982 54.426 56.400 0.013 0.000 0.908 34 E CB 0.223 29.915 29.700 -0.013 0.000 0.963 34 E HN 0.428 nan 8.360 nan 0.000 0.431 35 P HA -0.053 nan 4.420 nan 0.000 0.265 35 P C -0.213 177.100 177.300 0.022 0.000 1.187 35 P CA 0.382 63.497 63.100 0.025 0.000 0.766 35 P CB 0.330 32.039 31.700 0.015 0.000 0.820 36 N N -1.520 117.204 118.700 0.039 0.000 2.782 36 N HA -0.131 4.609 4.740 -0.000 0.000 0.251 36 N C -0.097 175.443 175.510 0.051 0.000 1.101 36 N CA 1.721 54.798 53.050 0.044 0.000 0.764 36 N CB -2.006 36.491 38.487 0.016 0.000 1.122 36 N HN 0.667 nan 8.380 nan 0.000 0.561 37 T N -2.705 111.894 114.554 0.075 0.000 2.864 37 T HA 0.812 5.162 4.350 -0.000 0.000 0.299 37 T C -0.569 174.250 174.700 0.198 0.000 1.166 37 T CA -0.940 61.197 62.100 0.062 0.000 1.007 37 T CB 2.447 71.280 68.868 -0.059 0.000 1.219 37 T HN 0.255 nan 8.240 nan 0.000 0.506 38 F N -1.035 118.926 119.950 0.017 0.000 2.626 38 F HA 0.888 5.414 4.527 -0.000 0.000 0.311 38 F C -0.971 174.824 175.800 -0.009 0.000 1.088 38 F CA -0.972 57.049 58.000 0.035 0.000 0.949 38 F CB 1.627 40.663 39.000 0.059 0.000 1.322 38 F HN 0.665 nan 8.300 nan 0.000 0.461 39 S N 2.365 118.098 115.700 0.054 0.000 2.568 39 S HA 0.851 5.321 4.470 -0.000 0.000 0.293 39 S C -0.842 173.770 174.600 0.019 0.000 1.089 39 S CA -0.863 57.216 58.200 -0.201 0.000 0.945 39 S CB 1.848 64.872 63.200 -0.293 0.000 1.077 39 S HN 0.842 nan 8.310 nan 0.000 0.485 40 M N 0.545 120.060 119.600 -0.142 0.000 2.520 40 M HA 0.679 5.159 4.480 -0.000 0.000 0.283 40 M C -2.202 174.249 176.300 0.251 0.000 1.237 40 M CA -0.688 54.785 55.300 0.288 0.000 0.885 40 M CB 1.921 34.798 32.600 0.461 0.000 1.727 40 M HN 0.560 nan 8.290 nan 0.000 0.468 41 W N 1.293 122.913 121.300 0.533 0.000 2.819 41 W HA 0.412 5.072 4.660 -0.000 0.000 0.337 41 W C -1.682 174.926 176.519 0.148 0.000 1.077 41 W CA -0.434 57.122 57.345 0.353 0.000 1.226 41 W CB 2.018 31.607 29.460 0.214 0.000 1.419 41 W HN 0.798 nan 8.180 nan 0.000 0.502 42 W N 4.537 125.575 121.300 -0.437 0.000 2.331 42 W HA 0.391 5.051 4.660 -0.000 0.000 0.306 42 W C -0.205 176.137 176.519 -0.295 0.000 1.162 42 W CA -0.924 56.065 57.345 -0.594 0.000 1.232 42 W CB 0.486 29.098 29.460 -1.413 0.000 1.235 42 W HN 0.291 nan 8.180 nan 0.000 0.479 43 L N 6.725 127.959 121.223 0.018 0.000 2.628 43 L HA 0.386 4.725 4.340 -0.000 0.000 0.229 43 L C 1.060 177.726 176.870 -0.341 0.000 1.137 43 L CA 0.319 55.051 54.840 -0.180 0.000 0.909 43 L CB -0.924 41.063 42.059 -0.119 0.000 1.137 43 L HN 0.718 nan 8.230 nan 0.000 0.470 44 G N -1.368 107.025 108.800 -0.678 0.000 2.697 44 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.686 44 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.686 44 G C -0.052 174.688 174.900 -0.267 0.000 1.179 44 G CA -0.755 43.918 45.100 -0.711 0.000 0.765 44 G HN 0.164 nan 8.290 nan 0.000 0.649 45 C N -0.434 118.716 119.300 -0.250 0.000 0.385 45 C HA -0.281 4.179 4.460 -0.000 0.000 0.026 45 C C 2.633 177.471 174.990 -0.253 0.000 0.223 45 C CA 3.600 62.404 59.018 -0.357 0.000 0.515 45 C CB -1.111 26.321 27.740 -0.514 0.000 3.212 45 C HN 2.861 nan 8.230 nan 0.000 1.116 46 T N 0.254 114.523 114.554 -0.474 0.000 3.182 46 T HA 0.490 4.839 4.350 -0.000 0.000 0.277 46 T C 0.466 175.237 174.700 0.118 0.000 1.013 46 T CA 1.115 62.846 62.100 -0.616 0.000 0.900 46 T CB -0.151 68.272 68.868 -0.743 0.000 1.098 46 T HN 1.842 nan 8.240 nan 0.000 0.543 47 G N 1.968 110.896 108.800 0.212 0.000 2.365 47 G HA2 0.508 4.467 3.960 -0.000 0.000 0.249 47 G HA3 0.508 4.467 3.960 -0.000 0.000 0.249 47 G C -0.564 174.600 174.900 0.439 0.000 1.288 47 G CA -0.257 45.048 45.100 0.342 0.000 0.887 47 G HN 0.465 nan 8.290 nan 0.000 0.524 48 I N 2.329 123.144 120.570 0.409 0.000 2.569 48 I HA 0.294 4.463 4.170 -0.000 0.000 0.290 48 I C -0.964 175.352 176.117 0.332 0.000 1.088 48 I CA -1.103 60.462 61.300 0.441 0.000 1.047 48 I CB 2.123 40.437 38.000 0.524 0.000 1.237 48 I HN 0.587 nan 8.210 nan 0.000 0.421 49 W N 7.890 129.337 121.300 0.246 0.000 2.391 49 W HA 0.540 5.200 4.660 -0.000 0.000 0.311 49 W C -1.654 175.099 176.519 0.390 0.000 1.087 49 W CA -0.664 56.809 57.345 0.214 0.000 1.209 49 W CB 1.729 31.271 29.460 0.137 0.000 1.273 49 W HN 0.409 nan 8.180 nan 0.000 0.482 50 L N 6.935 128.237 121.223 0.131 0.000 2.346 50 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 50 L C -0.876 176.187 176.870 0.322 0.000 1.006 50 L CA -0.515 54.517 54.840 0.320 0.000 0.817 50 L CB 1.613 43.769 42.059 0.161 0.000 1.272 50 L HN 0.421 nan 8.230 nan 0.000 0.421 51 K N 3.309 124.015 120.400 0.510 0.000 2.471 51 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 51 K C -0.771 176.029 176.600 0.334 0.000 0.938 51 K CA -0.528 56.025 56.287 0.444 0.000 0.796 51 K CB 1.626 34.504 32.500 0.631 0.000 1.161 51 K HN 0.761 nan 8.250 nan 0.000 0.425 52 S N 2.396 118.226 115.700 0.217 0.000 2.693 52 S HA 0.390 4.860 4.470 -0.000 0.000 0.276 52 S C 1.186 175.878 174.600 0.154 0.000 1.192 52 S CA -0.233 58.071 58.200 0.174 0.000 0.994 52 S CB 1.556 64.808 63.200 0.087 0.000 1.012 52 S HN 0.675 nan 8.310 nan 0.000 0.550 53 A N 0.534 123.431 122.820 0.129 0.000 2.125 53 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 53 A C 1.765 179.393 177.584 0.072 0.000 1.156 53 A CA 1.134 53.229 52.037 0.097 0.000 0.671 53 A CB -1.323 17.726 19.000 0.080 0.000 0.794 53 A HN 1.173 nan 8.150 nan 0.000 0.459 54 G N -1.138 107.701 108.800 0.065 0.000 3.371 54 G HA2 0.245 4.205 3.960 -0.000 0.000 0.248 54 G HA3 0.245 4.205 3.960 -0.000 0.000 0.248 54 G C 0.332 175.263 174.900 0.052 0.000 1.161 54 G CA 0.216 45.343 45.100 0.046 0.000 0.796 54 G HN 0.644 nan 8.290 nan 0.000 0.539 55 N N -0.538 118.209 118.700 0.078 0.000 2.741 55 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 55 N C -0.327 175.235 175.510 0.088 0.000 1.115 55 N CA 0.438 53.543 53.050 0.091 0.000 0.724 55 N CB -1.129 37.399 38.487 0.069 0.000 1.090 55 N HN 0.247 nan 8.380 nan 0.000 0.558 56 T N 1.116 115.716 114.554 0.075 0.000 2.856 56 T HA 0.336 4.685 4.350 -0.000 0.000 0.292 56 T C 0.136 174.873 174.700 0.061 0.000 0.980 56 T CA -0.098 62.029 62.100 0.044 0.000 1.091 56 T CB 0.930 69.803 68.868 0.007 0.000 0.936 56 T HN 0.170 nan 8.240 nan 0.000 0.503 57 N N 2.276 120.988 118.700 0.020 0.000 2.296 57 N HA 0.625 5.365 4.740 -0.000 0.000 0.294 57 N C -1.284 174.019 175.510 -0.345 0.000 1.033 57 N CA -0.610 52.413 53.050 -0.044 0.000 0.839 57 N CB 1.610 40.235 38.487 0.229 0.000 1.395 57 N HN 0.392 nan 8.380 nan 0.000 0.479 58 L N 0.354 121.218 121.223 -0.598 0.000 2.401 58 L HA 0.653 4.993 4.340 -0.000 0.000 0.266 58 L C -0.368 175.944 176.870 -0.930 0.000 0.991 58 L CA -0.913 53.554 54.840 -0.622 0.000 0.818 58 L CB 2.138 43.972 42.059 -0.375 0.000 1.321 58 L HN 0.407 nan 8.230 nan 0.000 0.413 59 S N 2.482 117.743 115.700 -0.733 0.000 2.449 59 S HA 0.758 5.227 4.470 -0.000 0.000 0.310 59 S C -0.754 173.729 174.600 -0.194 0.000 1.096 59 S CA -0.418 57.498 58.200 -0.474 0.000 1.095 59 S CB 0.491 63.516 63.200 -0.291 0.000 1.007 59 S HN 0.434 nan 8.310 nan 0.000 0.474 60 I N 3.724 124.269 120.570 -0.043 0.000 2.418 60 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 60 I C -0.465 175.734 176.117 0.138 0.000 1.008 60 I CA -0.546 60.739 61.300 -0.025 0.000 1.104 60 I CB 1.771 39.705 38.000 -0.110 0.000 1.264 60 I HN 0.554 nan 8.210 nan 0.000 0.438 61 D N 3.372 123.876 120.400 0.173 0.000 2.911 61 D HA -0.260 4.380 4.640 -0.000 0.000 0.227 61 D C -0.180 176.311 176.300 0.318 0.000 1.164 61 D CA 0.935 55.083 54.000 0.246 0.000 0.782 61 D CB -1.006 39.965 40.800 0.285 0.000 1.094 61 D HN 0.311 nan 8.370 nan 0.000 0.425 62 F N 0.831 120.877 119.950 0.161 0.000 2.538 62 F HA 0.325 4.852 4.527 -0.000 0.000 0.382 62 F C -0.018 175.905 175.800 0.206 0.000 1.069 62 F CA -0.969 57.127 58.000 0.160 0.000 1.138 62 F CB 0.054 39.144 39.000 0.151 0.000 1.068 62 F HN 0.081 nan 8.300 nan 0.000 0.556 63 W N 7.689 129.004 121.300 0.024 0.000 2.538 63 W HA 0.441 5.101 4.660 -0.000 0.000 0.322 63 W C -1.144 175.212 176.519 -0.271 0.000 1.028 63 W CA -1.349 55.886 57.345 -0.184 0.000 1.228 63 W CB 1.408 30.752 29.460 -0.193 0.000 1.356 63 W HN 0.495 nan 8.180 nan 0.000 0.452 64 C N 5.506 124.335 119.300 -0.785 0.000 2.742 64 C HA 0.509 4.969 4.460 -0.000 0.000 0.283 64 C C 1.196 175.817 174.990 -0.615 0.000 1.451 64 C CA -0.060 58.615 59.018 -0.572 0.000 1.785 64 C CB -1.233 26.280 27.740 -0.378 0.000 2.664 64 C HN 0.783 nan 8.230 nan 0.000 0.544 65 G N 0.259 108.112 108.800 -1.578 0.000 2.537 65 G HA2 0.564 4.524 3.960 -0.000 0.000 0.297 65 G HA3 0.564 4.524 3.960 -0.000 0.000 0.297 65 G C -0.354 173.997 174.900 -0.916 0.000 1.310 65 G CA 0.177 44.714 45.100 -0.938 0.000 1.027 65 G HN 0.256 nan 8.290 nan 0.000 0.505 66 T N -2.662 111.809 114.554 -0.138 0.000 2.742 66 T HA 0.670 5.020 4.350 -0.000 0.000 0.282 66 T C 0.803 175.818 174.700 0.525 0.000 1.025 66 T CA 0.388 62.575 62.100 0.144 0.000 1.020 66 T CB 1.189 70.133 68.868 0.127 0.000 1.317 66 T HN 0.807 nan 8.240 nan 0.000 0.538 67 G N 0.649 109.784 108.800 0.558 0.000 2.882 67 G HA2 0.465 4.425 3.960 -0.000 0.000 0.164 67 G HA3 0.465 4.425 3.960 -0.000 0.000 0.164 67 G C -0.582 174.460 174.900 0.237 0.000 1.429 67 G CA -0.436 44.981 45.100 0.528 0.000 1.059 67 G HN 0.652 nan 8.290 nan 0.000 0.581 68 K N 0.537 121.016 120.400 0.131 0.000 2.414 68 K HA 0.159 4.479 4.320 -0.000 0.000 0.272 68 K C 0.332 176.981 176.600 0.082 0.000 0.993 68 K CA 0.089 56.419 56.287 0.071 0.000 0.964 68 K CB 1.147 33.663 32.500 0.026 0.000 0.925 68 K HN 0.327 nan 8.250 nan 0.000 0.487 69 K N 0.294 120.727 120.400 0.054 0.000 2.438 69 K HA 0.092 4.412 4.320 -0.000 0.000 0.206 69 K C 0.399 177.018 176.600 0.032 0.000 1.081 69 K CA 0.042 56.353 56.287 0.041 0.000 1.053 69 K CB 1.071 33.586 32.500 0.025 0.000 0.908 69 K HN 0.707 nan 8.250 nan 0.000 0.556 70 T N -0.555 114.015 114.554 0.028 0.000 2.786 70 T HA 0.207 4.557 4.350 -0.000 0.000 0.316 70 T C -0.730 173.979 174.700 0.015 0.000 1.503 70 T CA -0.364 61.748 62.100 0.021 0.000 1.019 70 T CB 1.482 70.360 68.868 0.016 0.000 1.415 70 T HN 0.002 nan 8.240 nan 0.000 0.496 71 Q N 0.738 120.545 119.800 0.012 0.000 2.247 71 Q HA 0.233 4.573 4.340 -0.000 0.000 0.211 71 Q C 1.717 177.719 176.000 0.003 0.000 0.861 71 Q CA -0.256 55.550 55.803 0.006 0.000 0.949 71 Q CB 0.515 29.258 28.738 0.007 0.000 1.115 71 Q HN 0.562 nan 8.270 nan 0.000 0.507 72 K N 1.445 121.848 120.400 0.005 0.000 2.044 72 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 72 K C 0.969 177.569 176.600 0.001 0.000 1.049 72 K CA 1.009 57.299 56.287 0.004 0.000 0.927 72 K CB -0.176 32.328 32.500 0.006 0.000 0.713 72 K HN 0.048 nan 8.250 nan 0.000 0.443 73 N N 1.391 120.091 118.700 -0.000 0.000 2.415 73 N HA 0.006 4.746 4.740 -0.000 0.000 0.250 73 N C -0.091 175.413 175.510 -0.010 0.000 1.127 73 N CA 0.216 53.264 53.050 -0.004 0.000 0.945 73 N CB 0.507 38.992 38.487 -0.003 0.000 1.196 73 N HN 0.020 nan 8.380 nan 0.000 0.499 74 R N 2.416 122.910 120.500 -0.010 0.000 2.310 74 R HA 0.237 4.577 4.340 -0.000 0.000 0.202 74 R C -0.139 176.150 176.300 -0.020 0.000 0.933 74 R CA 0.262 56.354 56.100 -0.014 0.000 1.054 74 R CB 0.178 30.473 30.300 -0.009 0.000 0.985 74 R HN 0.442 nan 8.270 nan 0.000 0.489 75 L N 0.676 121.887 121.223 -0.020 0.000 2.346 75 L HA 0.441 4.781 4.340 -0.000 0.000 0.276 75 L C -0.171 176.679 176.870 -0.033 0.000 1.006 75 L CA -0.788 54.039 54.840 -0.022 0.000 0.817 75 L CB 1.936 43.989 42.059 -0.011 0.000 1.272 75 L HN 0.000 nan 8.230 nan 0.000 0.421 76 M N 2.542 122.115 119.600 -0.044 0.000 2.235 76 M HA 0.244 4.724 4.480 -0.000 0.000 0.351 76 M C -0.176 176.108 176.300 -0.026 0.000 1.178 76 M CA -0.401 54.857 55.300 -0.069 0.000 1.143 76 M CB 0.686 33.229 32.600 -0.094 0.000 1.530 76 M HN 0.514 nan 8.290 nan 0.000 0.461 77 N N 2.769 121.462 118.700 -0.013 0.000 2.412 77 N HA 0.013 4.753 4.740 -0.000 0.000 0.254 77 N C -0.509 175.036 175.510 0.058 0.000 1.232 77 N CA 0.288 53.360 53.050 0.037 0.000 0.880 77 N CB 0.457 38.988 38.487 0.074 0.000 1.076 77 N HN 0.670 nan 8.380 nan 0.000 0.458 78 T N -0.044 114.535 114.554 0.042 0.000 2.908 78 T HA -0.017 4.333 4.350 -0.000 0.000 0.301 78 T C 0.580 175.307 174.700 0.045 0.000 1.019 78 T CA -0.186 61.936 62.100 0.036 0.000 1.152 78 T CB 0.293 69.176 68.868 0.025 0.000 0.966 78 T HN 0.592 nan 8.240 nan 0.000 0.540 79 Q N -0.742 119.080 119.800 0.036 0.000 2.481 79 Q HA -0.249 4.091 4.340 -0.000 0.000 0.258 79 Q C 0.264 176.283 176.000 0.032 0.000 0.961 79 Q CA 0.975 56.788 55.803 0.017 0.000 1.121 79 Q CB -1.528 27.204 28.738 -0.010 0.000 1.503 79 Q HN 0.942 nan 8.270 nan 0.000 0.544 80 H N 1.500 120.562 119.070 -0.014 0.000 2.871 80 H HA -0.035 4.521 4.556 -0.000 0.000 0.355 80 H C 1.640 176.960 175.328 -0.013 0.000 1.092 80 H CA 1.319 57.361 56.048 -0.010 0.000 1.420 80 H CB 0.926 30.679 29.762 -0.016 0.000 1.400 80 H HN 0.309 nan 8.280 nan 0.000 0.604 81 Q N 4.008 123.572 119.800 -0.393 0.000 2.197 81 Q HA -0.188 4.151 4.340 -0.000 0.000 0.207 81 Q C 1.565 177.598 176.000 0.055 0.000 0.984 81 Q CA 1.317 57.034 55.803 -0.143 0.000 0.869 81 Q CB -0.224 28.418 28.738 -0.160 0.000 0.906 81 Q HN 0.630 nan 8.270 nan 0.000 0.426 82 M N 0.058 119.846 119.600 0.312 0.000 2.229 82 M HA 0.009 4.488 4.480 -0.000 0.000 0.264 82 M C 2.156 178.524 176.300 0.113 0.000 1.063 82 M CA 1.143 56.570 55.300 0.211 0.000 1.114 82 M CB -0.715 31.994 32.600 0.181 0.000 1.387 82 M HN 0.362 nan 8.290 nan 0.000 0.420 83 M N -0.390 119.283 119.600 0.121 0.000 2.200 83 M HA -0.155 4.324 4.480 -0.000 0.000 0.265 83 M C 2.153 178.465 176.300 0.019 0.000 1.066 83 M CA 1.518 56.850 55.300 0.054 0.000 1.127 83 M CB -0.048 32.584 32.600 0.054 0.000 1.379 83 M HN 0.095 nan 8.290 nan 0.000 0.420 84 R N -0.236 120.267 120.500 0.005 0.000 2.066 84 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 84 R C 2.097 178.378 176.300 -0.031 0.000 1.131 84 R CA 1.827 57.898 56.100 -0.048 0.000 0.955 84 R CB -0.302 29.953 30.300 -0.074 0.000 0.851 84 R HN 0.440 nan 8.270 nan 0.000 0.432 85 M N -1.028 118.574 119.600 0.004 0.000 2.254 85 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 85 M C 1.883 178.198 176.300 0.025 0.000 1.066 85 M CA 1.553 56.864 55.300 0.019 0.000 1.123 85 M CB 0.198 32.826 32.600 0.046 0.000 1.388 85 M HN 0.279 nan 8.290 nan 0.000 0.425 86 G N -1.295 107.521 108.800 0.028 0.000 3.192 86 G HA2 0.356 4.316 3.960 -0.000 0.000 0.239 86 G HA3 0.356 4.316 3.960 -0.000 0.000 0.239 86 G C 0.955 175.865 174.900 0.017 0.000 1.084 86 G CA 0.263 45.377 45.100 0.023 0.000 0.784 86 G HN 0.566 nan 8.290 nan 0.000 0.540 87 G N 0.013 108.822 108.800 0.016 0.000 2.283 87 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.280 87 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.280 87 G C 0.459 175.366 174.900 0.012 0.000 1.029 87 G CA 0.651 45.761 45.100 0.016 0.000 0.840 87 G HN 1.481 nan 8.290 nan 0.000 0.505 88 V N -4.338 115.581 119.914 0.009 0.000 2.973 88 V HA 0.853 4.973 4.120 -0.000 0.000 0.314 88 V C 0.830 176.923 176.094 -0.002 0.000 1.066 88 V CA 0.168 62.468 62.300 -0.000 0.000 1.021 88 V CB 1.784 33.602 31.823 -0.009 0.000 1.076 88 V HN 0.239 nan 8.190 nan 0.000 0.462 89 E N 1.114 121.309 120.200 -0.008 0.000 2.414 89 E HA 0.414 4.764 4.350 -0.000 0.000 0.208 89 E C 0.866 177.453 176.600 -0.021 0.000 0.820 89 E CA 0.339 56.733 56.400 -0.010 0.000 1.143 89 E CB 1.058 30.756 29.700 -0.004 0.000 1.150 89 E HN 0.955 nan 8.360 nan 0.000 0.540 90 A N 1.828 124.632 122.820 -0.027 0.000 2.351 90 A HA 0.346 4.666 4.320 -0.000 0.000 0.257 90 A C 0.078 177.629 177.584 -0.055 0.000 1.087 90 A CA -0.615 51.402 52.037 -0.034 0.000 0.798 90 A CB -0.000 18.982 19.000 -0.029 0.000 1.033 90 A HN 0.157 nan 8.150 nan 0.000 0.488 91 L N 0.022 121.211 121.223 -0.057 0.000 2.543 91 L HA 0.209 4.549 4.340 -0.000 0.000 0.285 91 L C 0.509 177.323 176.870 -0.093 0.000 1.236 91 L CA 0.290 55.083 54.840 -0.079 0.000 0.871 91 L CB -0.783 41.241 42.059 -0.058 0.000 1.121 91 L HN 0.786 nan 8.230 nan 0.000 0.501 92 Q N 4.878 124.595 119.800 -0.138 0.000 2.286 92 Q HA 0.331 4.671 4.340 -0.000 0.000 0.257 92 Q C -2.102 173.827 176.000 -0.119 0.000 0.941 92 Q CA -1.680 54.039 55.803 -0.141 0.000 0.912 92 Q CB 1.330 29.945 28.738 -0.205 0.000 1.192 92 Q HN 0.617 nan 8.270 nan 0.000 0.410 93 P HA 0.057 nan 4.420 nan 0.000 0.212 93 P C -1.307 175.970 177.300 -0.038 0.000 1.816 93 P CA -0.259 62.815 63.100 -0.044 0.000 0.944 93 P CB -0.534 31.155 31.700 -0.018 0.000 1.896 94 N N 2.040 120.660 118.700 -0.135 0.000 2.439 94 N HA 0.128 4.868 4.740 -0.000 0.000 0.243 94 N C -0.729 174.794 175.510 0.021 0.000 1.088 94 N CA -0.263 52.654 53.050 -0.221 0.000 0.940 94 N CB 0.796 38.766 38.487 -0.862 0.000 1.180 94 N HN 0.178 nan 8.380 nan 0.000 0.505 95 L N 1.247 122.639 121.223 0.282 0.000 2.329 95 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 95 L C 0.866 178.052 176.870 0.527 0.000 1.014 95 L CA -1.041 54.008 54.840 0.348 0.000 0.814 95 L CB 1.903 44.089 42.059 0.212 0.000 1.257 95 L HN 0.408 nan 8.230 nan 0.000 0.424 96 R N 0.876 121.659 120.500 0.472 0.000 2.401 96 R HA 0.117 4.457 4.340 -0.000 0.000 0.299 96 R C 0.489 176.871 176.300 0.136 0.000 1.064 96 R CA 0.328 56.579 56.100 0.252 0.000 1.000 96 R CB 0.645 31.029 30.300 0.139 0.000 0.973 96 R HN 0.807 nan 8.270 nan 0.000 0.438 97 T N -0.666 113.921 114.554 0.055 0.000 3.044 97 T HA 0.112 4.462 4.350 -0.000 0.000 0.260 97 T C 0.235 174.910 174.700 -0.041 0.000 1.019 97 T CA -0.128 61.999 62.100 0.045 0.000 0.921 97 T CB 0.179 69.103 68.868 0.094 0.000 1.053 97 T HN 0.469 nan 8.240 nan 0.000 0.533 98 S N 1.757 117.366 115.700 -0.152 0.000 2.532 98 S HA 0.739 5.209 4.470 -0.000 0.000 0.301 98 S C 0.034 174.481 174.600 -0.255 0.000 1.083 98 S CA -1.160 56.894 58.200 -0.245 0.000 1.025 98 S CB 1.141 64.096 63.200 -0.409 0.000 1.056 98 S HN 0.369 nan 8.310 nan 0.000 0.494 99 I N -1.617 118.818 120.570 -0.225 0.000 3.378 99 I HA 0.527 4.697 4.170 -0.000 0.000 0.284 99 I C -0.609 175.321 176.117 -0.311 0.000 1.157 99 I CA -0.823 60.404 61.300 -0.122 0.000 1.193 99 I CB -0.508 37.428 38.000 -0.106 0.000 1.461 99 I HN 0.535 nan 8.210 nan 0.000 0.674 100 F N 2.111 121.867 119.950 -0.325 0.000 2.293 100 F HA 0.450 4.977 4.527 -0.000 0.000 0.370 100 F C -1.638 173.915 175.800 -0.412 0.000 1.090 100 F CA -1.938 55.885 58.000 -0.296 0.000 1.133 100 F CB 0.664 39.562 39.000 -0.170 0.000 1.360 100 F HN 0.414 nan 8.300 nan 0.000 0.489 101 P HA 0.005 nan 4.420 nan 0.000 0.236 101 P C -0.088 177.125 177.300 -0.146 0.000 1.177 101 P CA 0.674 63.310 63.100 -0.773 0.000 0.773 101 P CB 0.982 32.026 31.700 -1.093 0.000 0.878 102 L N 0.507 121.718 121.223 -0.019 0.000 2.385 102 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 102 L C -0.991 176.018 176.870 0.232 0.000 0.990 102 L CA -0.896 53.980 54.840 0.061 0.000 0.821 102 L CB 1.922 43.899 42.059 -0.137 0.000 1.279 102 L HN -0.359 nan 8.230 nan 0.000 0.412 103 D N 6.404 126.906 120.400 0.172 0.000 2.339 103 D HA 0.282 4.922 4.640 -0.000 0.000 0.241 103 D C -1.796 174.632 176.300 0.213 0.000 1.183 103 D CA -2.083 52.035 54.000 0.197 0.000 0.859 103 D CB 1.713 42.604 40.800 0.152 0.000 1.067 103 D HN 0.357 nan 8.370 nan 0.000 0.484 104 P HA -0.117 nan 4.420 nan 0.000 0.220 104 P C 1.206 178.442 177.300 -0.106 0.000 1.148 104 P CA 0.750 63.907 63.100 0.094 0.000 0.803 104 P CB -0.024 31.529 31.700 -0.245 0.000 0.782 105 F N 0.089 120.074 119.950 0.059 0.000 2.802 105 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 105 F C 2.229 178.045 175.800 0.026 0.000 1.168 105 F CA 0.599 58.617 58.000 0.030 0.000 1.433 105 F CB -0.550 38.449 39.000 -0.002 0.000 1.115 105 F HN -0.036 nan 8.300 nan 0.000 0.582 106 A N -0.280 122.625 122.820 0.141 0.000 2.430 106 A HA 0.309 4.629 4.320 -0.000 0.000 0.243 106 A C 0.736 178.330 177.584 0.018 0.000 1.254 106 A CA -0.297 51.782 52.037 0.069 0.000 0.914 106 A CB -0.520 18.505 19.000 0.042 0.000 0.998 106 A HN 0.191 nan 8.150 nan 0.000 0.515 107 I N 0.907 121.497 120.570 0.032 0.000 2.598 107 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 107 I C 0.668 176.811 176.117 0.043 0.000 1.140 107 I CA 0.206 61.526 61.300 0.033 0.000 1.420 107 I CB 0.813 38.895 38.000 0.136 0.000 1.387 107 I HN 0.074 nan 8.210 nan 0.000 0.553 108 K N 5.476 125.894 120.400 0.029 0.000 2.520 108 K HA 0.270 4.589 4.320 -0.000 0.000 0.206 108 K C -0.380 176.256 176.600 0.061 0.000 1.122 108 K CA 0.047 56.356 56.287 0.038 0.000 1.045 108 K CB 0.999 33.507 32.500 0.013 0.000 0.932 108 K HN 0.592 nan 8.250 nan 0.000 0.571 109 E N 1.126 121.386 120.200 0.100 0.000 2.334 109 E HA 0.422 4.772 4.350 -0.000 0.000 0.280 109 E C -1.776 174.973 176.600 0.248 0.000 0.899 109 E CA -0.344 56.141 56.400 0.142 0.000 0.813 109 E CB 1.229 30.994 29.700 0.108 0.000 1.318 109 E HN 0.096 nan 8.360 nan 0.000 0.399 110 I N 3.604 124.276 120.570 0.170 0.000 2.785 110 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 110 I C -0.822 175.287 176.117 -0.014 0.000 1.446 110 I CA -0.386 60.959 61.300 0.075 0.000 1.028 110 I CB 1.967 39.979 38.000 0.020 0.000 1.349 110 I HN 0.569 nan 8.210 nan 0.000 0.438 111 D N 5.068 125.416 120.400 -0.086 0.000 2.394 111 D HA 0.346 4.986 4.640 -0.000 0.000 0.226 111 D C 0.127 176.308 176.300 -0.198 0.000 0.990 111 D CA 0.586 54.544 54.000 -0.069 0.000 0.902 111 D CB 1.175 41.955 40.800 -0.034 0.000 1.038 111 D HN 0.511 nan 8.370 nan 0.000 0.499 112 A N 0.249 122.887 122.820 -0.304 0.000 2.604 112 A HA 0.521 4.841 4.320 -0.000 0.000 0.295 112 A C -1.457 175.838 177.584 -0.481 0.000 1.067 112 A CA -0.531 51.271 52.037 -0.393 0.000 0.683 112 A CB 1.719 20.536 19.000 -0.305 0.000 1.281 112 A HN -0.113 nan 8.150 nan 0.000 0.407 113 V N 2.124 121.668 119.914 -0.617 0.000 2.357 113 V HA 0.507 4.627 4.120 -0.000 0.000 0.284 113 V C -0.781 175.130 176.094 -0.305 0.000 1.018 113 V CA -0.261 61.717 62.300 -0.536 0.000 0.841 113 V CB 0.807 32.097 31.823 -0.890 0.000 0.991 113 V HN 0.698 nan 8.190 nan 0.000 0.437 114 L N 4.039 125.178 121.223 -0.140 0.000 2.334 114 L HA 0.935 5.275 4.340 -0.000 0.000 0.272 114 L C 0.209 177.199 176.870 0.201 0.000 1.020 114 L CA -0.214 54.598 54.840 -0.046 0.000 0.812 114 L CB 1.928 43.741 42.059 -0.411 0.000 1.264 114 L HN 0.744 nan 8.230 nan 0.000 0.439 115 A N 0.026 123.051 122.820 0.341 0.000 2.408 115 A HA 0.547 4.867 4.320 -0.000 0.000 0.295 115 A C 0.440 178.216 177.584 0.319 0.000 1.040 115 A CA 0.139 52.344 52.037 0.279 0.000 0.707 115 A CB 1.379 20.457 19.000 0.130 0.000 1.235 115 A HN 0.763 nan 8.150 nan 0.000 0.418 116 S N 1.346 117.221 115.700 0.292 0.000 2.383 116 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 116 S C 0.794 175.469 174.600 0.125 0.000 1.026 116 S CA 1.491 59.808 58.200 0.195 0.000 0.981 116 S CB -0.466 62.893 63.200 0.264 0.000 0.818 116 S HN 1.341 nan 8.310 nan 0.000 0.472 117 H N -0.393 118.609 119.070 -0.114 0.000 2.932 117 H HA 0.356 4.912 4.556 -0.000 0.000 0.307 117 H C -1.135 174.069 175.328 -0.206 0.000 1.391 117 H CA -0.197 55.723 56.048 -0.212 0.000 1.130 117 H CB 0.080 29.668 29.762 -0.290 0.000 1.836 117 H HN 0.181 nan 8.280 nan 0.000 0.522 118 D N -0.562 119.654 120.400 -0.307 0.000 2.340 118 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 118 D C -0.186 175.954 176.300 -0.267 0.000 1.039 118 D CA -0.147 53.653 54.000 -0.334 0.000 0.866 118 D CB -0.686 39.931 40.800 -0.304 0.000 0.913 118 D HN 0.534 nan 8.370 nan 0.000 0.523 119 H N -0.085 118.804 119.070 -0.301 0.000 2.972 119 H HA 0.260 4.816 4.556 -0.000 0.000 0.343 119 H C 1.521 176.771 175.328 -0.131 0.000 1.054 119 H CA 0.109 56.065 56.048 -0.153 0.000 1.412 119 H CB 1.426 31.181 29.762 -0.013 0.000 1.385 119 H HN 0.105 nan 8.280 nan 0.000 0.600 120 A N 2.870 125.745 122.820 0.092 0.000 1.948 120 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 120 A C 1.700 179.134 177.584 -0.250 0.000 1.177 120 A CA 1.897 53.960 52.037 0.043 0.000 0.636 120 A CB -0.302 18.772 19.000 0.123 0.000 0.815 120 A HN 0.916 nan 8.150 nan 0.000 0.449 121 D N -2.007 118.064 120.400 -0.547 0.000 2.323 121 D HA -0.054 4.586 4.640 -0.000 0.000 0.239 121 D C 0.624 176.261 176.300 -1.105 0.000 1.129 121 D CA 0.422 53.480 54.000 -1.569 0.000 0.865 121 D CB -0.591 39.412 40.800 -1.328 0.000 0.913 121 D HN 0.699 nan 8.370 nan 0.000 0.517 122 H N -0.514 118.317 119.070 -0.398 0.000 3.398 122 H HA 0.402 4.957 4.556 -0.000 0.000 0.260 122 H C -0.047 175.266 175.328 -0.026 0.000 1.189 122 H CA -0.237 55.699 56.048 -0.188 0.000 1.145 122 H CB 1.865 31.401 29.762 -0.376 0.000 1.599 122 H HN 0.143 nan 8.280 nan 0.000 0.615 123 I N 0.862 121.519 120.570 0.145 0.000 2.841 123 I HA 0.242 4.412 4.170 -0.000 0.000 0.298 123 I C -1.848 174.539 176.117 0.450 0.000 1.304 123 I CA -0.593 60.864 61.300 0.262 0.000 1.019 123 I CB 3.123 41.127 38.000 0.007 0.000 1.282 123 I HN -0.101 nan 8.210 nan 0.000 0.432 124 D N 5.136 125.836 120.400 0.499 0.000 2.970 124 D HA 0.141 4.780 4.640 -0.000 0.000 0.230 124 D C -0.076 176.246 176.300 0.038 0.000 1.276 124 D CA -0.313 53.842 54.000 0.257 0.000 0.910 124 D CB 3.049 43.910 40.800 0.100 0.000 1.590 124 D HN 0.388 nan 8.370 nan 0.000 0.551 125 V N 4.615 124.172 119.914 -0.595 0.000 2.667 125 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 125 V C 1.658 177.546 176.094 -0.343 0.000 1.065 125 V CA 1.480 63.220 62.300 -0.933 0.000 1.083 125 V CB -0.274 30.573 31.823 -1.626 0.000 0.692 125 V HN 0.517 nan 8.190 nan 0.000 0.468 126 N N 0.028 118.578 118.700 -0.250 0.000 2.171 126 N HA -0.098 4.641 4.740 -0.000 0.000 0.184 126 N C 1.772 177.103 175.510 -0.298 0.000 1.021 126 N CA 1.634 54.590 53.050 -0.156 0.000 0.854 126 N CB -0.229 38.211 38.487 -0.078 0.000 0.994 126 N HN 0.429 nan 8.380 nan 0.000 0.426 127 V N 2.059 121.822 119.914 -0.253 0.000 2.343 127 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 127 V C 2.574 178.651 176.094 -0.028 0.000 1.051 127 V CA 1.747 63.915 62.300 -0.221 0.000 1.036 127 V CB -0.886 30.844 31.823 -0.155 0.000 0.654 127 V HN 0.266 nan 8.190 nan 0.000 0.451 128 A N 0.195 123.095 122.820 0.133 0.000 1.858 128 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 128 A C 2.482 180.118 177.584 0.087 0.000 1.190 128 A CA 2.295 54.490 52.037 0.262 0.000 0.617 128 A CB -1.036 18.143 19.000 0.297 0.000 0.827 128 A HN 0.570 nan 8.150 nan 0.000 0.443 129 A N -0.117 122.697 122.820 -0.008 0.000 1.873 129 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 129 A C 2.564 180.132 177.584 -0.027 0.000 1.193 129 A CA 2.806 54.847 52.037 0.006 0.000 0.629 129 A CB -1.261 17.776 19.000 0.062 0.000 0.826 129 A HN 1.222 nan 8.150 nan 0.000 0.447 130 A N -0.829 121.814 122.820 -0.295 0.000 1.883 130 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 130 A C 2.263 179.778 177.584 -0.114 0.000 1.186 130 A CA 2.014 53.797 52.037 -0.424 0.000 0.624 130 A CB -1.049 17.318 19.000 -1.055 0.000 0.822 130 A HN 0.483 nan 8.150 nan 0.000 0.444 131 V N 0.040 119.925 119.914 -0.049 0.000 2.427 131 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 131 V C 2.547 178.675 176.094 0.056 0.000 1.051 131 V CA 1.814 64.124 62.300 0.017 0.000 1.048 131 V CB -0.718 31.113 31.823 0.012 0.000 0.666 131 V HN 0.551 nan 8.190 nan 0.000 0.456 132 L N -0.611 120.669 121.223 0.095 0.000 2.056 132 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 132 L C 2.668 179.565 176.870 0.045 0.000 1.078 132 L CA 1.625 56.505 54.840 0.067 0.000 0.749 132 L CB -0.526 41.551 42.059 0.031 0.000 0.901 132 L HN 0.377 nan 8.230 nan 0.000 0.433 133 Q N -0.356 119.477 119.800 0.054 0.000 2.123 133 Q HA -0.114 4.226 4.340 -0.000 0.000 0.199 133 Q C 1.509 177.545 176.000 0.061 0.000 0.966 133 Q CA 1.206 57.050 55.803 0.067 0.000 0.845 133 Q CB 0.074 28.881 28.738 0.114 0.000 0.907 133 Q HN 0.510 nan 8.270 nan 0.000 0.439 134 N N -1.258 117.474 118.700 0.054 0.000 2.322 134 N HA 0.083 4.822 4.740 -0.000 0.000 0.181 134 N C -0.125 175.408 175.510 0.038 0.000 1.088 134 N CA 0.208 53.289 53.050 0.050 0.000 0.885 134 N CB 0.629 39.149 38.487 0.055 0.000 1.013 134 N HN 0.080 nan 8.380 nan 0.000 0.472 135 C N 0.009 119.321 119.300 0.020 0.000 2.486 135 C HA 0.786 5.246 4.460 -0.000 0.000 0.348 135 C C 1.356 176.340 174.990 -0.009 0.000 1.203 135 C CA -1.215 57.803 59.018 -0.000 0.000 1.911 135 C CB 1.079 28.784 27.740 -0.059 0.000 2.340 135 C HN 0.315 nan 8.230 nan 0.000 0.511 136 G N 0.907 109.710 108.800 0.006 0.000 2.667 136 G HA2 0.259 4.218 3.960 -0.000 0.000 0.250 136 G HA3 0.259 4.218 3.960 -0.000 0.000 0.250 136 G C 0.972 175.850 174.900 -0.036 0.000 1.212 136 G CA 0.186 45.329 45.100 0.070 0.000 0.874 136 G HN 0.889 nan 8.290 nan 0.000 0.561 137 E N 0.297 120.531 120.200 0.056 0.000 2.267 137 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 137 E C 1.642 178.250 176.600 0.013 0.000 0.998 137 E CA 1.747 58.165 56.400 0.030 0.000 0.830 137 E CB -0.686 29.047 29.700 0.054 0.000 0.751 137 E HN 0.846 nan 8.360 nan 0.000 0.491 138 H N 0.600 119.669 119.070 -0.001 0.000 2.546 138 H HA 0.123 4.678 4.556 -0.000 0.000 0.277 138 H C 0.293 175.599 175.328 -0.036 0.000 1.004 138 H CA 0.319 56.358 56.048 -0.015 0.000 1.231 138 H CB -0.534 29.217 29.762 -0.019 0.000 1.382 138 H HN -0.086 nan 8.280 nan 0.000 0.580 139 V N 3.742 123.335 119.914 -0.536 0.000 2.479 139 V HA 0.030 4.149 4.120 -0.000 0.000 0.281 139 V C 0.467 176.417 176.094 -0.239 0.000 1.031 139 V CA -0.086 61.962 62.300 -0.421 0.000 1.038 139 V CB 0.758 32.311 31.823 -0.451 0.000 0.981 139 V HN 0.224 nan 8.190 nan 0.000 0.478 140 K N 4.255 124.507 120.400 -0.247 0.000 2.118 140 K HA 0.499 4.819 4.320 -0.000 0.000 0.267 140 K C -0.834 175.532 176.600 -0.390 0.000 0.991 140 K CA -0.371 55.807 56.287 -0.181 0.000 0.916 140 K CB 1.262 33.687 32.500 -0.125 0.000 1.041 140 K HN 0.410 nan 8.250 nan 0.000 0.455 141 F N 2.606 122.336 119.950 -0.367 0.000 2.332 141 F HA 0.403 4.930 4.527 -0.000 0.000 0.368 141 F C 0.417 176.012 175.800 -0.342 0.000 1.110 141 F CA -0.574 57.022 58.000 -0.673 0.000 1.087 141 F CB 0.595 38.880 39.000 -1.192 0.000 1.235 141 F HN 0.164 nan 8.300 nan 0.000 0.470 142 I N 2.997 123.533 120.570 -0.058 0.000 2.377 142 I HA 0.818 4.987 4.170 -0.000 0.000 0.293 142 I C 0.355 176.732 176.117 0.433 0.000 0.987 142 I CA -0.438 60.952 61.300 0.149 0.000 1.185 142 I CB 1.590 39.581 38.000 -0.015 0.000 1.341 142 I HN 0.681 nan 8.210 nan 0.000 0.455 143 G N 6.163 115.221 108.800 0.430 0.000 2.466 143 G HA2 0.416 4.376 3.960 -0.000 0.000 0.291 143 G HA3 0.416 4.376 3.960 -0.000 0.000 0.291 143 G C -3.303 171.693 174.900 0.160 0.000 1.460 143 G CA -0.785 44.522 45.100 0.345 0.000 0.791 143 G HN 0.250 nan 8.290 nan 0.000 0.505 144 P HA 0.103 nan 4.420 nan 0.000 0.271 144 P C 0.522 177.795 177.300 -0.045 0.000 1.233 144 P CA -0.062 63.018 63.100 -0.034 0.000 0.789 144 P CB 1.058 32.700 31.700 -0.096 0.000 0.951 145 Q N 2.304 122.074 119.800 -0.050 0.000 2.118 145 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 145 Q C 2.073 178.013 176.000 -0.100 0.000 0.998 145 Q CA 3.008 58.779 55.803 -0.054 0.000 0.872 145 Q CB -1.482 27.223 28.738 -0.056 0.000 0.925 145 Q HN 0.547 nan 8.270 nan 0.000 0.414 146 A N -1.173 121.564 122.820 -0.138 0.000 2.019 146 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 146 A C 2.359 179.770 177.584 -0.288 0.000 1.164 146 A CA 1.429 53.352 52.037 -0.191 0.000 0.644 146 A CB -0.851 18.035 19.000 -0.189 0.000 0.805 146 A HN 0.609 nan 8.150 nan 0.000 0.449 147 C N -1.720 117.385 119.300 -0.325 0.000 2.486 147 C HA 0.013 4.473 4.460 -0.000 0.000 0.279 147 C C 2.687 177.330 174.990 -0.579 0.000 1.302 147 C CA 0.738 59.391 59.018 -0.609 0.000 1.720 147 C CB -1.041 26.288 27.740 -0.685 0.000 2.030 147 C HN 0.457 nan 8.230 nan 0.000 0.490 148 V N 1.699 121.527 119.914 -0.143 0.000 2.287 148 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 148 V C 2.076 178.149 176.094 -0.035 0.000 1.053 148 V CA 2.341 64.722 62.300 0.134 0.000 1.027 148 V CB -0.763 31.150 31.823 0.149 0.000 0.646 148 V HN 0.463 nan 8.190 nan 0.000 0.447 149 D N -0.007 120.312 120.400 -0.135 0.000 2.158 149 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 149 D C 2.077 178.205 176.300 -0.287 0.000 0.995 149 D CA 1.241 55.140 54.000 -0.168 0.000 0.846 149 D CB -0.256 40.447 40.800 -0.162 0.000 0.941 149 D HN 0.358 nan 8.370 nan 0.000 0.456 150 L N -0.638 120.299 121.223 -0.476 0.000 2.072 150 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 150 L C 2.521 178.806 176.870 -0.975 0.000 1.079 150 L CA 0.639 54.974 54.840 -0.841 0.000 0.752 150 L CB -0.225 41.191 42.059 -1.073 0.000 0.906 150 L HN 0.136 nan 8.230 nan 0.000 0.436 151 W N 0.464 121.403 121.300 -0.602 0.000 2.354 151 W HA -0.165 4.495 4.660 -0.000 0.000 0.315 151 W C 2.425 178.811 176.519 -0.221 0.000 1.206 151 W CA 0.878 58.021 57.345 -0.337 0.000 1.290 151 W CB -1.018 28.310 29.460 -0.221 0.000 1.152 151 W HN 0.134 nan 8.180 nan 0.000 0.489 152 L N 0.024 121.265 121.223 0.029 0.000 1.997 152 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 152 L C 2.646 179.509 176.870 -0.012 0.000 1.074 152 L CA 1.885 56.720 54.840 -0.007 0.000 0.763 152 L CB -1.592 40.453 42.059 -0.023 0.000 0.890 152 L HN 0.043 nan 8.230 nan 0.000 0.434 153 G N -1.459 107.288 108.800 -0.087 0.000 2.470 153 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 153 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 153 G C 1.052 176.009 174.900 0.096 0.000 1.121 153 G CA 0.128 45.195 45.100 -0.054 0.000 0.766 153 G HN 0.354 nan 8.290 nan 0.000 0.553 154 W N -0.396 120.918 121.300 0.023 0.000 3.003 154 W HA 0.359 5.018 4.660 -0.000 0.000 0.257 154 W C 1.693 178.212 176.519 0.001 0.000 1.308 154 W CA 0.255 57.614 57.345 0.024 0.000 1.529 154 W CB -0.233 29.262 29.460 0.057 0.000 1.115 154 W HN 0.375 nan 8.180 nan 0.000 0.659 155 G N -0.356 108.553 108.800 0.181 0.000 2.175 155 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.182 155 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.182 155 G C -0.217 174.689 174.900 0.010 0.000 1.003 155 G CA -0.282 44.865 45.100 0.079 0.000 0.666 155 G HN -0.064 nan 8.290 nan 0.000 0.506 156 V N 2.126 122.025 119.914 -0.024 0.000 2.521 156 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 156 V C -1.389 174.626 176.094 -0.131 0.000 1.034 156 V CA -0.902 61.276 62.300 -0.204 0.000 1.045 156 V CB 1.081 32.617 31.823 -0.478 0.000 0.974 156 V HN 0.159 nan 8.190 nan 0.000 0.480 157 P HA 0.100 nan 4.420 nan 0.000 0.271 157 P C 0.780 178.046 177.300 -0.058 0.000 1.216 157 P CA -0.263 62.799 63.100 -0.064 0.000 0.771 157 P CB 0.437 32.109 31.700 -0.046 0.000 0.864 158 Q N 2.603 122.386 119.800 -0.028 0.000 2.217 158 Q HA -0.281 4.059 4.340 -0.000 0.000 0.209 158 Q C 0.935 176.931 176.000 -0.005 0.000 0.988 158 Q CA 1.802 57.598 55.803 -0.011 0.000 0.878 158 Q CB -0.689 28.047 28.738 -0.003 0.000 0.909 158 Q HN 0.515 nan 8.270 nan 0.000 0.424 159 E N 0.157 120.352 120.200 -0.008 0.000 2.265 159 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 159 E C 1.910 178.514 176.600 0.007 0.000 0.996 159 E CA 0.568 56.969 56.400 0.001 0.000 0.832 159 E CB 0.107 29.808 29.700 0.002 0.000 0.756 159 E HN 0.350 nan 8.360 nan 0.000 0.491 160 R N -0.052 120.448 120.500 -0.001 0.000 2.246 160 R HA 0.092 4.432 4.340 -0.000 0.000 0.199 160 R C 0.725 177.060 176.300 0.057 0.000 0.984 160 R CA 0.199 56.319 56.100 0.034 0.000 1.015 160 R CB -0.470 29.857 30.300 0.045 0.000 0.930 160 R HN 0.122 nan 8.270 nan 0.000 0.475 161 C N 1.493 120.811 119.300 0.030 0.000 2.405 161 C HA 0.583 5.043 4.460 -0.000 0.000 0.365 161 C C 0.640 175.669 174.990 0.066 0.000 1.233 161 C CA -0.749 58.309 59.018 0.066 0.000 2.230 161 C CB 0.584 28.380 27.740 0.093 0.000 2.443 161 C HN 0.229 nan 8.230 nan 0.000 0.556 162 I N 2.047 122.671 120.570 0.091 0.000 2.468 162 I HA 0.232 4.401 4.170 -0.000 0.000 0.285 162 I C -0.536 175.647 176.117 0.110 0.000 1.039 162 I CA -0.363 60.980 61.300 0.073 0.000 1.074 162 I CB 1.429 39.455 38.000 0.043 0.000 1.228 162 I HN 0.318 nan 8.210 nan 0.000 0.436 163 V N 5.595 125.559 119.914 0.083 0.000 2.470 163 V HA 0.299 4.419 4.120 -0.000 0.000 0.276 163 V C 0.795 176.928 176.094 0.065 0.000 1.040 163 V CA -0.241 62.105 62.300 0.078 0.000 1.008 163 V CB 1.116 32.963 31.823 0.041 0.000 0.990 163 V HN 0.810 nan 8.190 nan 0.000 0.477 164 A N 6.717 129.586 122.820 0.082 0.000 2.289 164 A HA 0.660 4.980 4.320 -0.000 0.000 0.298 164 A C 0.026 177.616 177.584 0.009 0.000 1.208 164 A CA -0.538 51.541 52.037 0.070 0.000 0.845 164 A CB 0.334 19.423 19.000 0.149 0.000 1.125 164 A HN 0.853 nan 8.150 nan 0.000 0.517 165 K N 1.648 122.045 120.400 -0.005 0.000 2.375 165 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 165 K C -0.899 175.676 176.600 -0.041 0.000 0.942 165 K CA -0.934 55.334 56.287 -0.031 0.000 0.806 165 K CB 2.318 34.806 32.500 -0.019 0.000 1.227 165 K HN 0.397 nan 8.250 nan 0.000 0.430 166 V N 2.075 121.953 119.914 -0.059 0.000 2.617 166 V HA 0.070 4.190 4.120 -0.000 0.000 0.304 166 V C 1.376 177.462 176.094 -0.013 0.000 1.040 166 V CA 1.889 64.156 62.300 -0.054 0.000 1.149 166 V CB 0.176 31.966 31.823 -0.056 0.000 0.914 166 V HN 1.163 nan 8.190 nan 0.000 0.487 167 G N 3.680 112.479 108.800 -0.002 0.000 2.234 167 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 167 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 167 G C -0.035 174.875 174.900 0.018 0.000 0.997 167 G CA -0.004 45.113 45.100 0.028 0.000 0.623 167 G HN 0.667 nan 8.290 nan 0.000 0.514 168 D N 0.289 120.690 120.400 0.003 0.000 2.399 168 D HA 0.468 5.108 4.640 -0.000 0.000 0.241 168 D C 0.308 176.609 176.300 0.001 0.000 1.133 168 D CA 0.372 54.376 54.000 0.007 0.000 0.890 168 D CB 1.798 42.605 40.800 0.011 0.000 1.201 168 D HN 0.242 nan 8.370 nan 0.000 0.432 169 V N 3.124 123.039 119.914 0.003 0.000 2.443 169 V HA 0.305 4.425 4.120 -0.000 0.000 0.293 169 V C -0.018 176.071 176.094 -0.009 0.000 1.021 169 V CA -0.697 61.598 62.300 -0.008 0.000 0.848 169 V CB 1.276 33.098 31.823 -0.002 0.000 0.998 169 V HN 0.294 nan 8.190 nan 0.000 0.424 170 L N 4.247 125.460 121.223 -0.018 0.000 2.325 170 L HA 0.684 5.023 4.340 -0.000 0.000 0.278 170 L C -0.148 176.699 176.870 -0.038 0.000 1.023 170 L CA -0.660 54.166 54.840 -0.024 0.000 0.811 170 L CB 1.911 43.955 42.059 -0.025 0.000 1.249 170 L HN 0.487 nan 8.230 nan 0.000 0.431 171 E N 4.309 124.489 120.200 -0.033 0.000 2.151 171 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 171 E C -0.910 175.665 176.600 -0.043 0.000 0.936 171 E CA -0.524 55.854 56.400 -0.037 0.000 0.777 171 E CB 2.773 32.459 29.700 -0.024 0.000 1.108 171 E HN 0.287 nan 8.360 nan 0.000 0.401 172 I N 1.894 122.431 120.570 -0.055 0.000 2.468 172 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 172 I C 1.130 177.219 176.117 -0.046 0.000 1.039 172 I CA -0.220 61.046 61.300 -0.056 0.000 1.074 172 I CB 0.804 38.751 38.000 -0.089 0.000 1.228 172 I HN 0.725 nan 8.210 nan 0.000 0.436 173 G N 6.922 115.705 108.800 -0.029 0.000 2.634 173 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.309 173 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.309 173 G C 0.442 175.329 174.900 -0.022 0.000 1.265 173 G CA 0.842 45.929 45.100 -0.021 0.000 0.998 173 G HN 0.772 nan 8.290 nan 0.000 0.551 174 D N 0.690 121.080 120.400 -0.017 0.000 2.336 174 D HA 0.281 4.920 4.640 -0.000 0.000 0.228 174 D C 1.038 177.319 176.300 -0.032 0.000 1.120 174 D CA 0.702 54.693 54.000 -0.016 0.000 0.839 174 D CB -0.396 40.404 40.800 -0.001 0.000 0.932 174 D HN 1.218 nan 8.370 nan 0.000 0.509 175 V N -2.680 117.204 119.914 -0.050 0.000 2.715 175 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 175 V C -0.675 175.372 176.094 -0.079 0.000 1.054 175 V CA -1.125 61.128 62.300 -0.078 0.000 0.928 175 V CB 1.908 33.668 31.823 -0.105 0.000 1.007 175 V HN -0.263 nan 8.190 nan 0.000 0.437 176 K N 4.010 124.357 120.400 -0.087 0.000 2.159 176 K HA 0.727 5.046 4.320 -0.000 0.000 0.266 176 K C -0.853 175.687 176.600 -0.100 0.000 0.975 176 K CA -0.330 55.910 56.287 -0.078 0.000 0.865 176 K CB 1.718 34.181 32.500 -0.062 0.000 1.087 176 K HN 0.784 nan 8.250 nan 0.000 0.446 177 I N 3.526 124.043 120.570 -0.088 0.000 2.382 177 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 177 I C -0.217 175.872 176.117 -0.047 0.000 1.007 177 I CA -0.705 60.545 61.300 -0.084 0.000 1.142 177 I CB 1.251 39.183 38.000 -0.113 0.000 1.289 177 I HN 0.279 nan 8.210 nan 0.000 0.453 178 R N 5.137 125.590 120.500 -0.078 0.000 2.254 178 R HA 0.520 4.860 4.340 -0.000 0.000 0.318 178 R C -0.800 175.457 176.300 -0.072 0.000 1.031 178 R CA -0.715 55.314 56.100 -0.119 0.000 0.905 178 R CB 1.831 31.952 30.300 -0.298 0.000 1.050 178 R HN 0.322 nan 8.270 nan 0.000 0.456 179 V N 6.020 125.903 119.914 -0.052 0.000 2.432 179 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 179 V C 0.283 176.270 176.094 -0.179 0.000 1.043 179 V CA -0.260 61.980 62.300 -0.099 0.000 0.925 179 V CB 0.912 32.709 31.823 -0.042 0.000 0.985 179 V HN 0.583 nan 8.190 nan 0.000 0.466 180 L N 2.902 123.954 121.223 -0.286 0.000 2.283 180 L HA 0.597 4.937 4.340 -0.000 0.000 0.259 180 L C -0.462 176.277 176.870 -0.217 0.000 1.027 180 L CA -1.139 53.541 54.840 -0.266 0.000 0.828 180 L CB 2.099 43.872 42.059 -0.475 0.000 1.380 180 L HN 0.511 nan 8.230 nan 0.000 0.425 181 D N 0.209 120.590 120.400 -0.032 0.000 2.423 181 D HA 0.209 4.849 4.640 -0.000 0.000 0.238 181 D C -0.246 175.700 176.300 -0.591 0.000 1.142 181 D CA 0.373 54.249 54.000 -0.206 0.000 0.884 181 D CB 0.920 41.661 40.800 -0.098 0.000 1.199 181 D HN 0.309 nan 8.370 nan 0.000 0.438 182 S N 0.784 116.058 115.700 -0.709 0.000 2.651 182 S HA 0.523 4.992 4.470 -0.000 0.000 0.291 182 S C -0.644 173.316 174.600 -1.068 0.000 1.141 182 S CA -0.806 56.908 58.200 -0.810 0.000 1.027 182 S CB 0.370 63.291 63.200 -0.465 0.000 1.043 182 S HN 0.440 nan 8.310 nan 0.000 0.530 183 F N 0.826 120.691 119.950 -0.140 0.000 2.850 183 F HA 0.307 4.834 4.527 -0.000 0.000 0.329 183 F C 0.406 176.102 175.800 -0.174 0.000 1.182 183 F CA -0.789 57.095 58.000 -0.193 0.000 1.270 183 F CB 0.548 39.373 39.000 -0.293 0.000 0.979 183 F HN 0.430 nan 8.300 nan 0.000 0.506 184 D N 1.808 122.118 120.400 -0.150 0.000 2.455 184 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 184 D C 1.436 177.553 176.300 -0.304 0.000 1.224 184 D CA 0.198 54.086 54.000 -0.186 0.000 0.999 184 D CB 0.433 41.062 40.800 -0.285 0.000 1.072 184 D HN 0.295 nan 8.370 nan 0.000 0.514 185 R N 1.075 121.215 120.500 -0.600 0.000 2.127 185 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 185 R C 1.758 177.884 176.300 -0.289 0.000 1.134 185 R CA 1.385 57.201 56.100 -0.473 0.000 0.975 185 R CB -0.111 29.871 30.300 -0.531 0.000 0.865 185 R HN 0.358 nan 8.270 nan 0.000 0.447 186 T N 0.974 115.386 114.554 -0.236 0.000 2.746 186 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 186 T C 1.998 176.756 174.700 0.097 0.000 1.039 186 T CA 1.395 63.522 62.100 0.044 0.000 1.142 186 T CB -0.242 68.741 68.868 0.192 0.000 0.866 186 T HN 0.384 nan 8.240 nan 0.000 0.444 187 A N 1.507 124.365 122.820 0.063 0.000 1.940 187 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 187 A C 2.300 179.809 177.584 -0.125 0.000 1.176 187 A CA 1.236 53.196 52.037 -0.128 0.000 0.631 187 A CB -0.950 17.881 19.000 -0.281 0.000 0.814 187 A HN 0.498 nan 8.150 nan 0.000 0.446 188 L N -0.294 120.859 121.223 -0.118 0.000 2.127 188 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 188 L C 2.062 178.883 176.870 -0.082 0.000 1.089 188 L CA 1.643 56.420 54.840 -0.106 0.000 0.757 188 L CB -0.437 41.560 42.059 -0.104 0.000 0.899 188 L HN 0.498 nan 8.230 nan 0.000 0.434 189 V N -5.916 113.960 119.914 -0.064 0.000 3.376 189 V HA 0.146 4.266 4.120 -0.000 0.000 0.313 189 V C 0.711 176.772 176.094 -0.055 0.000 1.393 189 V CA -0.223 62.040 62.300 -0.061 0.000 1.125 189 V CB -0.079 31.709 31.823 -0.058 0.000 1.037 189 V HN 0.124 nan 8.190 nan 0.000 0.440 190 T N 4.287 118.817 114.554 -0.040 0.000 3.414 190 T HA 0.611 4.961 4.350 -0.000 0.000 0.304 190 T C -0.287 174.371 174.700 -0.069 0.000 1.241 190 T CA 0.267 62.346 62.100 -0.035 0.000 1.076 190 T CB -0.338 68.570 68.868 0.067 0.000 1.134 190 T HN 0.354 nan 8.240 nan 0.000 0.759 191 L N 3.330 124.510 121.223 -0.072 0.000 2.341 191 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 191 L C -2.257 174.580 176.870 -0.055 0.000 1.009 191 L CA -2.887 51.913 54.840 -0.066 0.000 0.819 191 L CB 1.612 43.632 42.059 -0.064 0.000 1.323 191 L HN 0.187 nan 8.230 nan 0.000 0.425 192 P HA 0.056 nan 4.420 nan 0.000 0.269 192 P C -0.887 176.400 177.300 -0.022 0.000 1.217 192 P CA -0.291 62.791 63.100 -0.030 0.000 0.783 192 P CB 0.390 32.073 31.700 -0.028 0.000 0.898 193 K N 1.070 121.464 120.400 -0.010 0.000 2.485 193 K HA 0.208 4.528 4.320 -0.000 0.000 0.277 193 K C 1.334 177.932 176.600 -0.003 0.000 0.990 193 K CA 1.199 57.484 56.287 -0.003 0.000 0.994 193 K CB -0.448 32.056 32.500 0.007 0.000 0.906 193 K HN 0.827 nan 8.250 nan 0.000 0.488 194 G N 0.680 109.480 108.800 0.000 0.000 2.179 194 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 194 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 194 G C -0.070 174.832 174.900 0.003 0.000 0.977 194 G CA 0.045 45.149 45.100 0.005 0.000 0.641 194 G HN 0.415 nan 8.290 nan 0.000 0.533 195 V N 1.456 121.365 119.914 -0.009 0.000 2.370 195 V HA 0.672 4.792 4.120 -0.000 0.000 0.283 195 V C 0.842 176.923 176.094 -0.020 0.000 1.023 195 V CA 0.040 62.332 62.300 -0.013 0.000 0.857 195 V CB 1.582 33.390 31.823 -0.025 0.000 0.985 195 V HN 0.548 nan 8.190 nan 0.000 0.443 196 S N 3.331 119.031 115.700 -0.001 0.000 2.531 196 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 196 S C 1.170 175.741 174.600 -0.048 0.000 1.305 196 S CA 0.019 58.219 58.200 0.000 0.000 1.058 196 S CB 0.860 64.120 63.200 0.099 0.000 0.899 196 S HN 1.004 nan 8.310 nan 0.000 0.493 197 S N 4.226 119.833 115.700 -0.155 0.000 2.577 197 S HA 0.166 4.636 4.470 -0.000 0.000 0.219 197 S C 0.816 175.326 174.600 -0.151 0.000 0.962 197 S CA -0.311 57.796 58.200 -0.155 0.000 0.921 197 S CB -0.460 62.636 63.200 -0.173 0.000 0.789 197 S HN 0.832 nan 8.310 nan 0.000 0.497 198 Y N 1.833 122.128 120.300 -0.008 0.000 2.395 198 Y HA 0.142 4.692 4.550 -0.000 0.000 0.293 198 Y C 1.212 177.106 175.900 -0.010 0.000 1.123 198 Y CA 0.077 58.173 58.100 -0.007 0.000 1.227 198 Y CB -0.109 38.348 38.460 -0.005 0.000 1.012 198 Y HN 0.298 nan 8.280 nan 0.000 0.552 199 D N 1.254 121.734 120.400 0.134 0.000 2.412 199 D HA -0.034 4.606 4.640 -0.000 0.000 0.257 199 D C 0.577 176.899 176.300 0.035 0.000 1.217 199 D CA 0.341 54.383 54.000 0.071 0.000 0.897 199 D CB 0.830 41.657 40.800 0.045 0.000 1.132 199 D HN 0.165 nan 8.370 nan 0.000 0.493 200 K N 2.920 123.338 120.400 0.030 0.000 2.362 200 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 200 K C 1.729 178.326 176.600 -0.004 0.000 1.046 200 K CA 0.901 57.194 56.287 0.011 0.000 0.952 200 K CB 0.073 32.579 32.500 0.010 0.000 0.753 200 K HN 0.489 nan 8.250 nan 0.000 0.466 201 A N 1.981 124.798 122.820 -0.005 0.000 2.070 201 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 201 A C 2.055 179.623 177.584 -0.026 0.000 1.159 201 A CA 0.944 52.972 52.037 -0.015 0.000 0.656 201 A CB -0.800 18.192 19.000 -0.013 0.000 0.800 201 A HN 0.497 nan 8.150 nan 0.000 0.453 202 I N -3.190 117.364 120.570 -0.027 0.000 2.756 202 I HA -0.112 4.058 4.170 -0.000 0.000 0.262 202 I C 1.582 177.668 176.117 -0.051 0.000 1.225 202 I CA 0.996 62.271 61.300 -0.041 0.000 1.472 202 I CB -0.331 37.643 38.000 -0.044 0.000 1.094 202 I HN 0.170 nan 8.210 nan 0.000 0.454 203 L N 0.988 122.185 121.223 -0.043 0.000 2.465 203 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 203 L C 1.367 178.202 176.870 -0.059 0.000 1.145 203 L CA 0.726 55.535 54.840 -0.051 0.000 0.834 203 L CB -0.604 41.432 42.059 -0.039 0.000 0.944 203 L HN 0.270 nan 8.230 nan 0.000 0.451 204 D N -0.038 120.329 120.400 -0.055 0.000 2.339 204 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 204 D C 1.857 178.114 176.300 -0.073 0.000 1.050 204 D CA 0.482 54.445 54.000 -0.061 0.000 0.856 204 D CB 0.437 41.208 40.800 -0.049 0.000 0.922 204 D HN 0.266 nan 8.370 nan 0.000 0.518 205 G N 0.623 109.376 108.800 -0.078 0.000 3.026 205 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 205 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 205 G C 1.412 176.244 174.900 -0.112 0.000 1.169 205 G CA -0.098 44.948 45.100 -0.090 0.000 0.788 205 G HN 0.072 nan 8.290 nan 0.000 0.533 206 M N 1.041 120.566 119.600 -0.125 0.000 2.065 206 M HA -0.047 4.433 4.480 -0.000 0.000 0.259 206 M C 1.824 178.026 176.300 -0.164 0.000 1.069 206 M CA 1.668 56.873 55.300 -0.158 0.000 1.110 206 M CB -0.176 32.317 32.600 -0.178 0.000 1.328 206 M HN 0.054 nan 8.290 nan 0.000 0.405 207 D N -0.355 119.958 120.400 -0.145 0.000 2.221 207 D HA -0.192 4.448 4.640 -0.000 0.000 0.204 207 D C 1.895 178.123 176.300 -0.120 0.000 0.982 207 D CA 1.389 55.307 54.000 -0.136 0.000 0.857 207 D CB -0.361 40.373 40.800 -0.109 0.000 0.934 207 D HN 0.546 nan 8.370 nan 0.000 0.475 208 E N 0.713 120.846 120.200 -0.111 0.000 2.150 208 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 208 E C 1.644 178.173 176.600 -0.118 0.000 0.985 208 E CA 1.060 57.399 56.400 -0.101 0.000 0.814 208 E CB 0.151 29.795 29.700 -0.094 0.000 0.752 208 E HN 0.412 nan 8.360 nan 0.000 0.466 209 R N -1.321 119.095 120.500 -0.140 0.000 2.531 209 R HA 0.562 4.902 4.340 -0.000 0.000 0.316 209 R C -0.439 175.766 176.300 -0.158 0.000 0.955 209 R CA 0.306 56.311 56.100 -0.158 0.000 1.120 209 R CB 0.900 31.095 30.300 -0.175 0.000 1.361 209 R HN 0.049 nan 8.270 nan 0.000 0.534 210 A N 1.118 123.833 122.820 -0.175 0.000 2.488 210 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 210 A C -0.839 176.589 177.584 -0.259 0.000 1.045 210 A CA -0.466 51.453 52.037 -0.197 0.000 0.703 210 A CB 1.953 20.796 19.000 -0.261 0.000 1.271 210 A HN 0.254 nan 8.150 nan 0.000 0.400 211 V N -0.444 119.282 119.914 -0.313 0.000 3.159 211 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 211 V C -0.634 175.133 176.094 -0.545 0.000 1.190 211 V CA -1.142 60.896 62.300 -0.437 0.000 1.037 211 V CB 1.806 33.330 31.823 -0.499 0.000 1.060 211 V HN 0.887 nan 8.190 nan 0.000 0.437 212 N N 0.005 118.364 118.700 -0.569 0.000 2.404 212 N HA 0.691 5.431 4.740 -0.000 0.000 0.297 212 N C -1.951 173.127 175.510 -0.719 0.000 1.163 212 N CA -0.602 52.116 53.050 -0.554 0.000 0.864 212 N CB 2.151 40.354 38.487 -0.474 0.000 1.247 212 N HN 0.747 nan 8.380 nan 0.000 0.510 213 Y N 0.775 120.874 120.300 -0.334 0.000 2.409 213 Y HA 0.428 4.978 4.550 -0.000 0.000 0.343 213 Y C -0.668 175.039 175.900 -0.322 0.000 0.973 213 Y CA -1.014 56.920 58.100 -0.277 0.000 1.064 213 Y CB 1.543 39.899 38.460 -0.173 0.000 1.207 213 Y HN 0.265 nan 8.280 nan 0.000 0.452 214 L N 5.382 126.544 121.223 -0.102 0.000 2.294 214 L HA 0.568 4.908 4.340 -0.000 0.000 0.283 214 L C -1.177 175.633 176.870 -0.099 0.000 1.015 214 L CA -0.542 54.246 54.840 -0.086 0.000 0.831 214 L CB 0.344 42.317 42.059 -0.144 0.000 1.217 214 L HN 0.514 nan 8.230 nan 0.000 0.420 215 I N 4.816 125.326 120.570 -0.100 0.000 2.312 215 I HA 0.307 4.476 4.170 -0.000 0.000 0.290 215 I C -0.088 175.894 176.117 -0.225 0.000 1.008 215 I CA -0.412 60.791 61.300 -0.161 0.000 1.226 215 I CB 0.954 38.851 38.000 -0.172 0.000 1.371 215 I HN 0.576 nan 8.210 nan 0.000 0.468 216 E N 5.116 125.202 120.200 -0.191 0.000 2.156 216 E HA 0.406 4.756 4.350 -0.000 0.000 0.279 216 E C -0.219 176.261 176.600 -0.199 0.000 0.965 216 E CA -0.481 55.808 56.400 -0.185 0.000 0.789 216 E CB 1.913 31.549 29.700 -0.107 0.000 1.098 216 E HN 0.662 nan 8.360 nan 0.000 0.397 217 T N -1.606 112.800 114.554 -0.247 0.000 2.858 217 T HA 0.212 4.562 4.350 -0.000 0.000 0.285 217 T C 1.069 175.734 174.700 -0.058 0.000 1.052 217 T CA -0.481 61.513 62.100 -0.177 0.000 1.009 217 T CB 1.332 70.032 68.868 -0.279 0.000 1.241 217 T HN 0.308 nan 8.240 nan 0.000 0.542 218 S N -0.998 114.706 115.700 0.007 0.000 2.515 218 S HA 0.158 4.628 4.470 -0.000 0.000 0.231 218 S C 1.762 176.422 174.600 0.101 0.000 0.987 218 S CA 0.546 58.774 58.200 0.047 0.000 0.936 218 S CB -0.694 62.533 63.200 0.045 0.000 0.766 218 S HN 1.121 nan 8.310 nan 0.000 0.528 219 G N -0.106 108.804 108.800 0.184 0.000 3.159 219 G HA2 0.587 4.546 3.960 -0.000 0.000 0.232 219 G HA3 0.587 4.546 3.960 -0.000 0.000 0.232 219 G C 0.541 175.728 174.900 0.478 0.000 1.116 219 G CA 0.026 45.318 45.100 0.320 0.000 0.767 219 G HN 1.053 nan 8.290 nan 0.000 0.547 220 G N -0.524 108.449 108.800 0.288 0.000 2.334 220 G HA2 0.433 4.393 3.960 -0.000 0.000 0.315 220 G HA3 0.433 4.393 3.960 -0.000 0.000 0.315 220 G C -0.557 174.274 174.900 -0.115 0.000 1.284 220 G CA -0.030 45.211 45.100 0.234 0.000 0.985 220 G HN 1.142 nan 8.290 nan 0.000 0.504 221 S N -1.914 113.717 115.700 -0.116 0.000 2.568 221 S HA 0.843 5.313 4.470 -0.000 0.000 0.302 221 S C -0.789 173.705 174.600 -0.176 0.000 1.082 221 S CA -0.246 57.817 58.200 -0.227 0.000 1.009 221 S CB 2.099 65.234 63.200 -0.108 0.000 1.069 221 S HN 2.140 nan 8.310 nan 0.000 0.500 222 V N 2.534 122.346 119.914 -0.170 0.000 2.588 222 V HA 0.604 4.724 4.120 -0.000 0.000 0.304 222 V C -2.033 174.091 176.094 0.051 0.000 1.042 222 V CA -0.837 61.446 62.300 -0.028 0.000 0.877 222 V CB 1.741 33.602 31.823 0.063 0.000 0.996 222 V HN 0.983 nan 8.190 nan 0.000 0.425 223 Y N 6.600 126.860 120.300 -0.067 0.000 2.342 223 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 223 Y C -0.301 175.625 175.900 0.044 0.000 0.965 223 Y CA -0.438 57.656 58.100 -0.009 0.000 1.159 223 Y CB 0.791 39.227 38.460 -0.040 0.000 1.157 223 Y HN 0.813 nan 8.280 nan 0.000 0.486 224 H N 4.911 123.914 119.070 -0.110 0.000 2.597 224 H HA 0.206 4.762 4.556 -0.000 0.000 0.303 224 H C 0.184 175.486 175.328 -0.045 0.000 1.057 224 H CA 0.173 56.261 56.048 0.065 0.000 1.261 224 H CB 1.460 31.357 29.762 0.225 0.000 1.397 224 H HN 0.806 nan 8.280 nan 0.000 0.461 225 S N 2.821 118.640 115.700 0.197 0.000 2.671 225 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 225 S C 1.333 176.126 174.600 0.320 0.000 0.951 225 S CA 0.155 58.507 58.200 0.253 0.000 0.932 225 S CB -0.146 63.329 63.200 0.459 0.000 0.777 225 S HN 0.973 nan 8.310 nan 0.000 0.508 226 G N 2.994 112.136 108.800 0.571 0.000 2.634 226 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.309 226 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.309 226 G C -0.254 174.852 174.900 0.343 0.000 1.265 226 G CA 0.553 45.935 45.100 0.470 0.000 0.998 226 G HN 0.865 nan 8.290 nan 0.000 0.551 227 D N -0.164 120.293 120.400 0.095 0.000 3.068 227 D HA 0.491 5.131 4.640 -0.000 0.000 0.327 227 D C 0.458 176.854 176.300 0.159 0.000 1.361 227 D CA 0.160 54.275 54.000 0.192 0.000 0.877 227 D CB 0.090 41.034 40.800 0.240 0.000 1.088 227 D HN 0.402 nan 8.370 nan 0.000 0.489 228 S N 0.354 116.171 115.700 0.194 0.000 2.558 228 S HA 0.025 4.494 4.470 -0.000 0.000 0.288 228 S C 0.556 175.418 174.600 0.436 0.000 1.318 228 S CA -0.100 58.267 58.200 0.279 0.000 1.056 228 S CB 0.461 63.893 63.200 0.386 0.000 0.853 228 S HN 0.395 nan 8.310 nan 0.000 0.505 229 H N 0.012 119.200 119.070 0.195 0.000 2.309 229 H HA 0.131 4.687 4.556 -0.000 0.000 0.341 229 H C -0.408 175.073 175.328 0.255 0.000 1.677 229 H CA -0.414 55.760 56.048 0.210 0.000 1.440 229 H CB 0.285 30.133 29.762 0.143 0.000 1.693 229 H HN 0.595 nan 8.280 nan 0.000 0.608 230 Y N 0.659 121.131 120.300 0.287 0.000 2.335 230 Y HA 0.132 4.681 4.550 -0.001 0.000 0.331 230 Y C -0.156 175.711 175.900 -0.054 0.000 1.094 230 Y CA 0.051 58.277 58.100 0.211 0.000 1.253 230 Y CB 0.777 39.339 38.460 0.169 0.000 1.203 230 Y HN 0.280 nan 8.280 nan 0.000 0.508 231 S N 4.605 119.500 115.700 -1.342 0.000 2.547 231 S HA 0.295 4.765 4.470 -0.000 0.000 0.281 231 S C 0.254 174.139 174.600 -1.190 0.000 1.118 231 S CA -0.935 56.550 58.200 -1.193 0.000 0.947 231 S CB 0.826 63.005 63.200 -1.702 0.000 1.053 231 S HN 0.860 nan 8.310 nan 0.000 0.482 232 N N 2.038 120.446 118.700 -0.488 0.000 2.348 232 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 232 N C 0.983 176.291 175.510 -0.337 0.000 1.019 232 N CA 1.193 54.116 53.050 -0.211 0.000 0.880 232 N CB -0.459 37.995 38.487 -0.055 0.000 0.965 232 N HN 0.741 nan 8.380 nan 0.000 0.437 233 Y N 0.352 120.222 120.300 -0.716 0.000 2.497 233 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 233 Y C 1.540 177.064 175.900 -0.626 0.000 1.137 233 Y CA 0.858 58.574 58.100 -0.640 0.000 1.285 233 Y CB -0.365 37.726 38.460 -0.614 0.000 0.991 233 Y HN 0.141 nan 8.280 nan 0.000 0.556 234 Y N -1.349 118.579 120.300 -0.619 0.000 2.241 234 Y HA -0.365 4.184 4.550 -0.000 0.000 0.286 234 Y C 2.519 178.235 175.900 -0.306 0.000 1.166 234 Y CA 0.637 58.505 58.100 -0.386 0.000 1.203 234 Y CB -0.383 37.857 38.460 -0.366 0.000 0.977 234 Y HN 0.212 nan 8.280 nan 0.000 0.529 235 A N -0.084 122.649 122.820 -0.145 0.000 2.015 235 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 235 A C 2.051 179.521 177.584 -0.190 0.000 1.163 235 A CA 1.685 53.650 52.037 -0.120 0.000 0.646 235 A CB -0.423 18.526 19.000 -0.084 0.000 0.806 235 A HN 0.274 nan 8.150 nan 0.000 0.448 236 K N 0.178 120.340 120.400 -0.398 0.000 2.025 236 K HA -0.127 4.192 4.320 -0.000 0.000 0.207 236 K C 1.677 178.198 176.600 -0.132 0.000 1.049 236 K CA 2.023 58.037 56.287 -0.456 0.000 0.933 236 K CB -0.797 31.017 32.500 -1.142 0.000 0.714 236 K HN 0.731 nan 8.250 nan 0.000 0.438 237 H N -1.628 117.400 119.070 -0.070 0.000 2.387 237 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 237 H C 1.827 177.214 175.328 0.099 0.000 1.099 237 H CA 0.728 56.876 56.048 0.168 0.000 1.315 237 H CB 0.008 29.965 29.762 0.324 0.000 1.380 237 H HN 0.454 nan 8.280 nan 0.000 0.513 238 G N 0.634 109.491 108.800 0.095 0.000 2.422 238 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 238 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 238 G C 1.511 176.408 174.900 -0.005 0.000 1.140 238 G CA 0.628 45.737 45.100 0.015 0.000 0.775 238 G HN 0.320 nan 8.290 nan 0.000 0.545 239 N N 1.103 119.777 118.700 -0.042 0.000 2.216 239 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 239 N C 1.494 176.931 175.510 -0.121 0.000 1.017 239 N CA 1.029 54.036 53.050 -0.072 0.000 0.861 239 N CB -0.173 38.258 38.487 -0.093 0.000 0.986 239 N HN 0.161 nan 8.380 nan 0.000 0.428 240 D N -0.971 119.312 120.400 -0.195 0.000 2.277 240 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 240 D C -0.208 175.661 176.300 -0.718 0.000 0.962 240 D CA 0.831 54.527 54.000 -0.507 0.000 0.865 240 D CB 0.230 40.589 40.800 -0.734 0.000 0.939 240 D HN 0.293 nan 8.370 nan 0.000 0.510 241 Y N -0.226 120.089 120.300 0.025 0.000 2.562 241 Y HA 0.303 4.853 4.550 0.000 0.000 0.345 241 Y C -0.061 175.844 175.900 0.008 0.000 1.045 241 Y CA -1.235 56.877 58.100 0.020 0.000 1.028 241 Y CB 1.338 39.818 38.460 0.032 0.000 1.297 241 Y HN -0.388 nan 8.280 nan 0.000 0.463 242 Q N 3.232 123.133 119.800 0.169 0.000 2.389 242 Q HA 0.361 4.700 4.340 -0.000 0.000 0.244 242 Q C -0.788 175.254 176.000 0.070 0.000 1.056 242 Q CA 0.058 55.916 55.803 0.091 0.000 0.908 242 Q CB 1.022 29.804 28.738 0.072 0.000 1.273 242 Q HN 0.582 nan 8.270 nan 0.000 0.471 243 I N 2.933 123.523 120.570 0.033 0.000 2.297 243 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 243 I C 0.816 176.890 176.117 -0.072 0.000 1.033 243 I CA -0.298 60.990 61.300 -0.020 0.000 1.253 243 I CB 0.914 38.871 38.000 -0.071 0.000 1.396 243 I HN 0.396 nan 8.210 nan 0.000 0.476 244 D N 4.721 125.051 120.400 -0.116 0.000 2.144 244 D HA 0.026 4.666 4.640 -0.000 0.000 0.207 244 D C 0.479 176.585 176.300 -0.324 0.000 0.970 244 D CA 1.474 55.338 54.000 -0.227 0.000 0.853 244 D CB 0.477 41.025 40.800 -0.421 0.000 1.007 244 D HN 0.181 nan 8.370 nan 0.000 0.469 245 V N 0.846 120.567 119.914 -0.322 0.000 2.448 245 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 245 V C -0.292 175.662 176.094 -0.233 0.000 1.025 245 V CA -0.957 61.152 62.300 -0.317 0.000 0.859 245 V CB 1.622 33.261 31.823 -0.307 0.000 0.988 245 V HN 0.132 nan 8.190 nan 0.000 0.431 246 A N 6.034 128.674 122.820 -0.300 0.000 2.303 246 A HA 0.866 5.186 4.320 -0.000 0.000 0.320 246 A C -0.841 176.517 177.584 -0.376 0.000 1.192 246 A CA -0.500 51.378 52.037 -0.265 0.000 0.821 246 A CB 0.702 19.485 19.000 -0.363 0.000 1.188 246 A HN 0.819 nan 8.150 nan 0.000 0.492 247 L N 3.630 124.622 121.223 -0.385 0.000 2.280 247 L HA 0.529 4.869 4.340 -0.000 0.000 0.287 247 L C -0.878 175.616 176.870 -0.626 0.000 1.023 247 L CA -0.162 54.174 54.840 -0.840 0.000 0.819 247 L CB 0.972 42.293 42.059 -1.230 0.000 1.212 247 L HN 0.579 nan 8.230 nan 0.000 0.420 248 L N 2.138 123.087 121.223 -0.455 0.000 2.386 248 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 248 L C -0.030 177.042 176.870 0.336 0.000 0.993 248 L CA -0.500 54.350 54.840 0.017 0.000 0.819 248 L CB 2.253 44.262 42.059 -0.083 0.000 1.294 248 L HN 0.478 nan 8.230 nan 0.000 0.414 249 S N 1.389 117.396 115.700 0.512 0.000 2.548 249 S HA 0.407 4.877 4.470 -0.000 0.000 0.277 249 S C -0.963 173.871 174.600 0.389 0.000 1.315 249 S CA -0.087 58.420 58.200 0.512 0.000 1.050 249 S CB 0.499 63.916 63.200 0.363 0.000 0.918 249 S HN 0.398 nan 8.310 nan 0.000 0.497 250 Y N 1.065 121.512 120.300 0.244 0.000 2.576 250 Y HA 0.727 5.277 4.550 -0.000 0.000 0.346 250 Y C -0.022 176.009 175.900 0.219 0.000 1.018 250 Y CA -0.319 57.883 58.100 0.170 0.000 1.050 250 Y CB 1.677 40.190 38.460 0.089 0.000 1.280 250 Y HN 0.817 nan 8.280 nan 0.000 0.474 251 G N 2.698 111.243 108.800 -0.425 0.000 2.356 251 G HA2 0.346 4.306 3.960 -0.000 0.000 0.294 251 G HA3 0.346 4.306 3.960 -0.000 0.000 0.294 251 G C -2.105 172.696 174.900 -0.165 0.000 1.423 251 G CA -1.076 43.913 45.100 -0.185 0.000 0.806 251 G HN 0.573 nan 8.290 nan 0.000 0.527 252 E N 0.820 121.045 120.200 0.042 0.000 2.081 252 E HA 0.319 4.669 4.350 -0.000 0.000 0.281 252 E C 0.071 176.604 176.600 -0.111 0.000 0.986 252 E CA -0.572 55.798 56.400 -0.050 0.000 0.796 252 E CB 0.221 29.890 29.700 -0.052 0.000 1.085 252 E HN 0.355 nan 8.360 nan 0.000 0.398 253 N N 5.607 124.266 118.700 -0.069 0.000 2.497 253 N HA 0.151 4.891 4.740 -0.000 0.000 0.268 253 N C -2.232 173.117 175.510 -0.268 0.000 1.171 253 N CA -1.005 51.953 53.050 -0.153 0.000 0.948 253 N CB 0.660 39.152 38.487 0.008 0.000 1.069 253 N HN 0.389 nan 8.380 nan 0.000 0.460 254 P HA 0.029 nan 4.420 nan 0.000 0.270 254 P C 0.114 177.333 177.300 -0.135 0.000 1.223 254 P CA -0.203 62.733 63.100 -0.272 0.000 0.785 254 P CB 0.690 32.210 31.700 -0.301 0.000 0.923 255 R N 1.557 122.000 120.500 -0.094 0.000 2.502 255 R HA 0.220 4.560 4.340 -0.000 0.000 0.292 255 R C 0.999 177.277 176.300 -0.036 0.000 0.998 255 R CA 1.192 57.262 56.100 -0.051 0.000 1.056 255 R CB -1.051 29.225 30.300 -0.039 0.000 0.939 255 R HN 0.817 nan 8.270 nan 0.000 0.411 256 G N 2.297 111.088 108.800 -0.016 0.000 2.162 256 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 256 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 256 G C -0.314 174.593 174.900 0.012 0.000 0.976 256 G CA 0.156 45.257 45.100 0.001 0.000 0.655 256 G HN 0.529 nan 8.290 nan 0.000 0.533 257 V N 0.103 120.021 119.914 0.007 0.000 2.769 257 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 257 V C 0.051 176.184 176.094 0.066 0.000 1.061 257 V CA -0.181 62.144 62.300 0.041 0.000 0.931 257 V CB 2.271 34.108 31.823 0.022 0.000 1.010 257 V HN 0.252 nan 8.190 nan 0.000 0.433 258 T N 2.489 117.105 114.554 0.105 0.000 2.930 258 T HA 0.326 4.675 4.350 -0.000 0.000 0.313 258 T C -0.082 174.677 174.700 0.098 0.000 1.019 258 T CA -0.181 61.976 62.100 0.095 0.000 1.004 258 T CB 1.067 70.002 68.868 0.111 0.000 0.987 258 T HN 0.882 nan 8.240 nan 0.000 0.456 259 D N 1.702 122.134 120.400 0.054 0.000 2.486 259 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 259 D C 0.016 176.178 176.300 -0.229 0.000 1.146 259 D CA 0.199 54.186 54.000 -0.023 0.000 0.821 259 D CB 0.494 41.358 40.800 0.106 0.000 1.201 259 D HN 0.123 nan 8.370 nan 0.000 0.525 260 K N 0.817 121.120 120.400 -0.162 0.000 2.502 260 K HA 0.343 4.663 4.320 -0.000 0.000 0.257 260 K C -0.287 176.283 176.600 -0.050 0.000 0.938 260 K CA -0.710 55.499 56.287 -0.131 0.000 0.819 260 K CB 1.956 34.420 32.500 -0.061 0.000 1.333 260 K HN 0.154 nan 8.250 nan 0.000 0.434 261 M N 0.120 119.750 119.600 0.049 0.000 2.240 261 M HA 0.223 4.703 4.480 -0.000 0.000 0.333 261 M C 0.588 177.014 176.300 0.210 0.000 1.110 261 M CA 0.031 55.418 55.300 0.146 0.000 1.173 261 M CB 0.318 33.070 32.600 0.253 0.000 1.458 261 M HN 0.593 nan 8.290 nan 0.000 0.458 262 T N 0.284 114.951 114.554 0.188 0.000 2.788 262 T HA 0.235 4.585 4.350 -0.000 0.000 0.287 262 T C 0.965 175.860 174.700 0.325 0.000 1.007 262 T CA -0.323 61.913 62.100 0.227 0.000 1.005 262 T CB 0.864 69.815 68.868 0.139 0.000 1.012 262 T HN 0.769 nan 8.240 nan 0.000 0.530 263 S N 0.875 116.828 115.700 0.422 0.000 2.374 263 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 263 S C 2.301 176.975 174.600 0.123 0.000 1.037 263 S CA 1.492 59.845 58.200 0.255 0.000 1.024 263 S CB -0.877 62.472 63.200 0.248 0.000 0.861 263 S HN 0.842 nan 8.310 nan 0.000 0.456 264 S N 1.350 117.126 115.700 0.126 0.000 2.359 264 S HA -0.182 4.287 4.470 -0.000 0.000 0.224 264 S C 1.516 176.135 174.600 0.031 0.000 1.035 264 S CA 1.507 59.758 58.200 0.085 0.000 1.018 264 S CB -0.585 62.653 63.200 0.063 0.000 0.876 264 S HN 0.397 nan 8.310 nan 0.000 0.448 265 D N 0.628 121.037 120.400 0.014 0.000 2.178 265 D HA -0.042 4.598 4.640 -0.000 0.000 0.202 265 D C 2.055 178.384 176.300 0.049 0.000 0.974 265 D CA 0.799 54.775 54.000 -0.040 0.000 0.841 265 D CB -0.523 40.294 40.800 0.027 0.000 0.953 265 D HN 0.288 nan 8.370 nan 0.000 0.478 266 V N 1.094 121.033 119.914 0.042 0.000 2.324 266 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 266 V C 2.604 178.594 176.094 -0.173 0.000 1.060 266 V CA 1.269 63.528 62.300 -0.067 0.000 1.042 266 V CB -0.420 31.321 31.823 -0.138 0.000 0.650 266 V HN 0.228 nan 8.190 nan 0.000 0.450 267 L N -0.894 120.274 121.223 -0.090 0.000 2.027 267 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 267 L C 2.809 179.591 176.870 -0.146 0.000 1.074 267 L CA 1.532 56.315 54.840 -0.095 0.000 0.745 267 L CB -0.644 41.518 42.059 0.173 0.000 0.898 267 L HN 0.209 nan 8.230 nan 0.000 0.433 268 R N 0.095 120.572 120.500 -0.038 0.000 2.105 268 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 268 R C 2.363 178.718 176.300 0.091 0.000 1.135 268 R CA 1.419 57.518 56.100 -0.002 0.000 0.967 268 R CB -0.502 29.661 30.300 -0.227 0.000 0.861 268 R HN 0.366 nan 8.270 nan 0.000 0.442 269 A N 1.245 124.138 122.820 0.121 0.000 1.930 269 A HA -0.061 4.258 4.320 -0.000 0.000 0.217 269 A C 2.386 179.718 177.584 -0.419 0.000 1.175 269 A CA 1.540 53.535 52.037 -0.069 0.000 0.627 269 A CB -0.480 18.345 19.000 -0.291 0.000 0.815 269 A HN 0.378 nan 8.150 nan 0.000 0.443 270 A N -0.252 122.205 122.820 -0.606 0.000 1.902 270 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 270 A C 2.034 179.131 177.584 -0.811 0.000 1.181 270 A CA 1.840 53.284 52.037 -0.989 0.000 0.623 270 A CB -0.520 17.374 19.000 -1.845 0.000 0.818 270 A HN 0.685 nan 8.150 nan 0.000 0.443 271 E N -0.249 119.641 120.200 -0.517 0.000 2.072 271 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 271 E C 2.129 178.715 176.600 -0.023 0.000 0.985 271 E CA 1.305 57.685 56.400 -0.033 0.000 0.801 271 E CB -0.091 29.721 29.700 0.186 0.000 0.750 271 E HN 0.536 nan 8.360 nan 0.000 0.452 272 S N 0.607 116.281 115.700 -0.043 0.000 2.356 272 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 272 S C 1.888 176.433 174.600 -0.092 0.000 1.032 272 S CA 0.894 59.087 58.200 -0.013 0.000 1.005 272 S CB -0.167 63.080 63.200 0.079 0.000 0.867 272 S HN 0.282 nan 8.310 nan 0.000 0.449 273 L N 1.236 122.328 121.223 -0.220 0.000 2.376 273 L HA -0.014 4.326 4.340 -0.000 0.000 0.219 273 L C 0.646 177.414 176.870 -0.169 0.000 1.133 273 L CA 0.442 55.121 54.840 -0.268 0.000 0.816 273 L CB -0.579 41.183 42.059 -0.495 0.000 0.933 273 L HN 0.253 nan 8.230 nan 0.000 0.449 274 D N -0.079 120.246 120.400 -0.125 0.000 2.708 274 D HA -0.189 4.451 4.640 -0.000 0.000 0.236 274 D C 0.372 176.652 176.300 -0.033 0.000 1.146 274 D CA 0.609 54.594 54.000 -0.026 0.000 0.662 274 D CB -1.036 39.768 40.800 0.007 0.000 1.059 274 D HN 0.496 nan 8.370 nan 0.000 0.428 275 C N -1.654 117.576 119.300 -0.117 0.000 2.560 275 C HA 0.535 4.995 4.460 -0.000 0.000 0.334 275 C C 1.885 176.890 174.990 0.026 0.000 1.404 275 C CA -0.250 58.703 59.018 -0.107 0.000 2.410 275 C CB 0.974 28.570 27.740 -0.241 0.000 2.268 275 C HN 0.485 nan 8.230 nan 0.000 0.673 276 Q N -0.263 119.545 119.800 0.014 0.000 2.390 276 Q HA 0.275 4.614 4.340 -0.000 0.000 0.216 276 Q C -0.208 175.840 176.000 0.080 0.000 0.916 276 Q CA 0.647 56.512 55.803 0.103 0.000 0.911 276 Q CB 0.504 29.329 28.738 0.145 0.000 1.035 276 Q HN 0.660 nan 8.270 nan 0.000 0.541 277 V N 1.076 120.956 119.914 -0.057 0.000 2.638 277 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 277 V C -0.946 174.964 176.094 -0.307 0.000 1.052 277 V CA -0.815 61.392 62.300 -0.155 0.000 0.885 277 V CB 2.222 33.939 31.823 -0.177 0.000 0.999 277 V HN -0.053 nan 8.190 nan 0.000 0.424 278 V N 6.116 125.808 119.914 -0.370 0.000 2.513 278 V HA 0.701 4.820 4.120 -0.000 0.000 0.299 278 V C -0.754 175.020 176.094 -0.534 0.000 1.035 278 V CA -0.197 61.815 62.300 -0.481 0.000 0.889 278 V CB 2.054 33.536 31.823 -0.568 0.000 0.988 278 V HN 0.651 nan 8.190 nan 0.000 0.440 279 V N 9.186 128.772 119.914 -0.546 0.000 2.357 279 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 279 V C -2.329 173.456 176.094 -0.515 0.000 1.015 279 V CA -1.510 60.454 62.300 -0.560 0.000 0.827 279 V CB 1.740 33.194 31.823 -0.615 0.000 1.018 279 V HN 0.826 nan 8.190 nan 0.000 0.432 280 P HA 0.329 nan 4.420 nan 0.000 0.271 280 P C -0.988 176.301 177.300 -0.019 0.000 1.218 280 P CA 0.199 63.137 63.100 -0.269 0.000 0.780 280 P CB 0.905 32.327 31.700 -0.465 0.000 0.901 281 F N -0.006 119.970 119.950 0.043 0.000 2.824 281 F HA 0.489 5.016 4.527 -0.000 0.000 0.330 281 F C 0.988 177.085 175.800 0.494 0.000 1.175 281 F CA -1.562 56.474 58.000 0.060 0.000 0.974 281 F CB -0.576 38.127 39.000 -0.495 0.000 1.430 281 F HN 0.543 nan 8.300 nan 0.000 0.507 282 H N 0.256 119.558 119.070 0.387 0.000 4.158 282 H HA -0.202 4.354 4.556 -0.000 0.000 0.150 282 H C 1.298 176.783 175.328 0.261 0.000 0.823 282 H CA 1.984 58.132 56.048 0.167 0.000 1.252 282 H CB -1.450 28.355 29.762 0.071 0.000 0.889 282 H HN 0.911 nan 8.280 nan 0.000 0.437 283 H N 0.894 120.258 119.070 0.491 0.000 2.543 283 H HA 0.085 4.640 4.556 -0.000 0.000 0.269 283 H C 1.205 176.749 175.328 0.360 0.000 1.005 283 H CA 0.918 57.212 56.048 0.410 0.000 1.146 283 H CB 0.004 30.084 29.762 0.530 0.000 1.353 283 H HN 0.595 nan 8.280 nan 0.000 0.595 284 D N 0.323 120.759 120.400 0.061 0.000 2.366 284 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 284 D C 1.726 177.970 176.300 -0.094 0.000 1.022 284 D CA -0.233 53.718 54.000 -0.082 0.000 0.868 284 D CB -0.160 40.448 40.800 -0.320 0.000 0.953 284 D HN 0.340 nan 8.370 nan 0.000 0.514 285 I N -0.624 119.871 120.570 -0.125 0.000 2.585 285 I HA 0.155 4.324 4.170 -0.000 0.000 0.254 285 I C -0.077 175.868 176.117 -0.288 0.000 1.129 285 I CA 0.284 61.361 61.300 -0.371 0.000 1.455 285 I CB 0.331 37.913 38.000 -0.697 0.000 1.111 285 I HN -0.079 nan 8.210 nan 0.000 0.433 286 W N -0.631 120.764 121.300 0.158 0.000 2.529 286 W HA 0.533 5.193 4.660 -0.000 0.000 0.321 286 W C 1.190 177.833 176.519 0.206 0.000 1.047 286 W CA -0.637 56.821 57.345 0.188 0.000 1.216 286 W CB 1.357 30.955 29.460 0.231 0.000 1.357 286 W HN -0.100 nan 8.180 nan 0.000 0.489 287 A N 2.416 125.509 122.820 0.454 0.000 1.940 287 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 287 A C 1.898 179.624 177.584 0.236 0.000 1.176 287 A CA 2.055 54.259 52.037 0.278 0.000 0.631 287 A CB -0.555 18.570 19.000 0.208 0.000 0.814 287 A HN 0.749 nan 8.150 nan 0.000 0.446 288 N N -1.319 117.532 118.700 0.253 0.000 2.515 288 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 288 N C 0.468 175.959 175.510 -0.032 0.000 1.109 288 N CA 0.621 53.723 53.050 0.088 0.000 0.903 288 N CB -0.443 38.048 38.487 0.006 0.000 0.969 288 N HN 0.464 nan 8.380 nan 0.000 0.450 289 F N 0.643 120.681 119.950 0.146 0.000 2.654 289 F HA 0.273 4.800 4.527 -0.000 0.000 0.303 289 F C 1.005 176.865 175.800 0.100 0.000 1.099 289 F CA -0.776 57.293 58.000 0.114 0.000 1.270 289 F CB 0.168 39.270 39.000 0.169 0.000 1.024 289 F HN -0.042 nan 8.300 nan 0.000 0.548 290 Q N 2.563 122.491 119.800 0.214 0.000 2.304 290 Q HA -0.048 4.292 4.340 -0.000 0.000 0.315 290 Q C -0.520 175.558 176.000 0.130 0.000 1.075 290 Q CA 0.662 56.569 55.803 0.173 0.000 0.988 290 Q CB 0.385 29.200 28.738 0.129 0.000 1.146 290 Q HN 0.637 nan 8.270 nan 0.000 0.383 291 N N 1.377 120.174 118.700 0.161 0.000 3.102 291 N HA 0.420 5.159 4.740 -0.000 0.000 0.299 291 N C -1.927 173.709 175.510 0.209 0.000 1.482 291 N CA -0.901 52.228 53.050 0.132 0.000 0.785 291 N CB 1.184 39.691 38.487 0.033 0.000 1.680 291 N HN 0.328 nan 8.380 nan 0.000 0.594 292 D N -1.150 119.400 120.400 0.251 0.000 2.389 292 D HA 0.405 5.045 4.640 -0.000 0.000 0.256 292 D C -2.181 174.311 176.300 0.320 0.000 1.239 292 D CA -2.140 52.002 54.000 0.237 0.000 0.925 292 D CB 1.460 42.352 40.800 0.153 0.000 1.145 292 D HN 0.279 nan 8.370 nan 0.000 0.542 293 P HA -0.028 nan 4.420 nan 0.000 0.225 293 P C 1.261 178.502 177.300 -0.098 0.000 1.148 293 P CA 0.473 63.649 63.100 0.128 0.000 0.779 293 P CB 0.274 32.053 31.700 0.132 0.000 0.780 294 R N 0.190 120.626 120.500 -0.106 0.000 2.200 294 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 294 R C 1.991 178.284 176.300 -0.011 0.000 1.127 294 R CA 1.050 57.063 56.100 -0.145 0.000 0.989 294 R CB -0.454 29.802 30.300 -0.073 0.000 0.869 294 R HN 0.401 nan 8.270 nan 0.000 0.459 295 E N 0.575 120.816 120.200 0.069 0.000 2.085 295 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 295 E C 1.961 178.633 176.600 0.118 0.000 0.994 295 E CA 1.253 57.723 56.400 0.116 0.000 0.801 295 E CB -0.152 29.659 29.700 0.184 0.000 0.743 295 E HN 0.361 nan 8.360 nan 0.000 0.453 296 I N 0.955 121.574 120.570 0.082 0.000 2.179 296 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 296 I C 2.682 178.960 176.117 0.269 0.000 1.088 296 I CA 1.233 62.608 61.300 0.125 0.000 1.357 296 I CB -0.257 37.768 38.000 0.042 0.000 1.051 296 I HN 0.126 nan 8.210 nan 0.000 0.409 297 E N 0.890 121.249 120.200 0.265 0.000 2.077 297 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 297 E C 2.330 179.128 176.600 0.330 0.000 0.989 297 E CA 1.472 58.066 56.400 0.323 0.000 0.800 297 E CB 0.152 29.913 29.700 0.101 0.000 0.746 297 E HN 0.255 nan 8.360 nan 0.000 0.452 298 V N 1.339 121.373 119.914 0.200 0.000 2.295 298 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 298 V C 2.486 178.691 176.094 0.185 0.000 1.049 298 V CA 1.599 63.999 62.300 0.168 0.000 1.024 298 V CB -0.455 31.431 31.823 0.106 0.000 0.648 298 V HN 0.344 nan 8.190 nan 0.000 0.447 299 L N -1.556 119.789 121.223 0.202 0.000 2.046 299 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 299 L C 2.328 179.362 176.870 0.273 0.000 1.077 299 L CA 2.228 57.187 54.840 0.199 0.000 0.747 299 L CB -0.577 41.603 42.059 0.203 0.000 0.896 299 L HN 0.557 nan 8.230 nan 0.000 0.432 300 W N 1.581 122.985 121.300 0.173 0.000 2.358 300 W HA -0.224 4.436 4.660 -0.000 0.000 0.303 300 W C 2.205 178.800 176.519 0.126 0.000 1.208 300 W CA 2.029 59.505 57.345 0.218 0.000 1.274 300 W CB -0.371 29.208 29.460 0.199 0.000 1.138 300 W HN 0.122 nan 8.180 nan 0.000 0.515 301 N N -0.368 118.420 118.700 0.147 0.000 2.166 301 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 301 N C 1.875 177.286 175.510 -0.165 0.000 1.019 301 N CA 2.200 55.176 53.050 -0.123 0.000 0.856 301 N CB -0.420 38.111 38.487 0.074 0.000 0.993 301 N HN 0.177 nan 8.380 nan 0.000 0.426 302 M N 0.008 119.570 119.600 -0.063 0.000 2.319 302 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 302 M C 1.258 177.472 176.300 -0.144 0.000 1.068 302 M CA 1.310 56.564 55.300 -0.077 0.000 1.118 302 M CB 0.160 32.752 32.600 -0.014 0.000 1.395 302 M HN 0.059 nan 8.290 nan 0.000 0.435 303 K N -0.112 120.172 120.400 -0.194 0.000 2.391 303 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 303 K C 1.758 178.009 176.600 -0.583 0.000 1.087 303 K CA 0.079 56.174 56.287 -0.321 0.000 1.012 303 K CB 0.319 32.663 32.500 -0.260 0.000 0.925 303 K HN 0.285 nan 8.250 nan 0.000 0.547 304 K N 1.423 121.466 120.400 -0.594 0.000 2.147 304 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 304 K C 1.532 177.840 176.600 -0.486 0.000 1.049 304 K CA 1.720 57.598 56.287 -0.682 0.000 0.936 304 K CB -0.046 31.885 32.500 -0.949 0.000 0.722 304 K HN 0.008 nan 8.250 nan 0.000 0.446 305 D N 1.606 121.776 120.400 -0.383 0.000 2.085 305 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 305 D C 2.183 178.340 176.300 -0.239 0.000 0.981 305 D CA 0.901 54.744 54.000 -0.261 0.000 0.834 305 D CB -0.009 40.671 40.800 -0.201 0.000 0.992 305 D HN 0.250 nan 8.370 nan 0.000 0.457 306 R N 0.122 120.474 120.500 -0.247 0.000 2.103 306 R HA -0.089 4.250 4.340 -0.000 0.000 0.242 306 R C 2.323 178.487 176.300 -0.226 0.000 1.142 306 R CA 1.084 57.062 56.100 -0.203 0.000 0.960 306 R CB -0.141 30.049 30.300 -0.183 0.000 0.858 306 R HN 0.260 nan 8.270 nan 0.000 0.439 307 L N 0.477 121.482 121.223 -0.365 0.000 2.607 307 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 307 L C 0.198 176.925 176.870 -0.238 0.000 1.123 307 L CA -0.059 54.568 54.840 -0.355 0.000 0.890 307 L CB 0.238 41.942 42.059 -0.591 0.000 1.103 307 L HN 0.269 nan 8.230 nan 0.000 0.468 308 Q N -0.645 119.018 119.800 -0.229 0.000 2.475 308 Q HA -0.237 4.103 4.340 -0.000 0.000 0.280 308 Q C -0.682 175.313 176.000 -0.007 0.000 1.234 308 Q CA 0.726 56.463 55.803 -0.109 0.000 0.873 308 Q CB -2.040 26.667 28.738 -0.053 0.000 1.256 308 Q HN 0.314 nan 8.270 nan 0.000 0.475 309 Y N 0.676 120.860 120.300 -0.193 0.000 2.810 309 Y HA -0.088 4.461 4.550 -0.000 0.000 0.332 309 Y C 1.842 177.581 175.900 -0.269 0.000 1.243 309 Y CA 0.429 58.347 58.100 -0.305 0.000 1.537 309 Y CB 0.439 38.509 38.460 -0.651 0.000 1.265 309 Y HN 0.148 nan 8.280 nan 0.000 0.572 310 Q N 3.586 123.397 119.800 0.019 0.000 2.282 310 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 310 Q C -0.363 175.696 176.000 0.099 0.000 0.878 310 Q CA 0.058 55.900 55.803 0.065 0.000 0.944 310 Q CB 0.096 28.904 28.738 0.118 0.000 1.100 310 Q HN 0.571 nan 8.270 nan 0.000 0.509 311 F N -0.871 119.174 119.950 0.158 0.000 2.557 311 F HA 0.873 5.400 4.527 -0.001 0.000 0.336 311 F C -0.448 175.446 175.800 0.156 0.000 1.058 311 F CA -1.882 56.158 58.000 0.068 0.000 0.988 311 F CB 0.873 39.825 39.000 -0.079 0.000 1.275 311 F HN -0.198 nan 8.300 nan 0.000 0.488 312 A N 1.534 124.423 122.820 0.116 0.000 2.435 312 A HA 0.829 5.149 4.320 -0.000 0.000 0.304 312 A C -3.042 174.265 177.584 -0.461 0.000 1.064 312 A CA -1.968 49.851 52.037 -0.362 0.000 0.727 312 A CB 1.526 20.390 19.000 -0.227 0.000 1.284 312 A HN 0.597 nan 8.150 nan 0.000 0.415 313 P HA 0.506 nan 4.420 nan 0.000 0.279 313 P C -1.157 175.684 177.300 -0.765 0.000 1.252 313 P CA -0.134 62.501 63.100 -0.775 0.000 0.811 313 P CB 0.862 32.045 31.700 -0.862 0.000 1.035 314 F N 1.771 121.082 119.950 -1.064 0.000 2.557 314 F HA 0.532 5.058 4.527 -0.000 0.000 0.316 314 F C -1.753 173.458 175.800 -0.981 0.000 1.141 314 F CA -1.175 56.301 58.000 -0.874 0.000 0.922 314 F CB 1.116 39.689 39.000 -0.712 0.000 1.194 314 F HN 0.048 nan 8.300 nan 0.000 0.443 315 F N 6.442 125.800 119.950 -0.987 0.000 2.361 315 F HA 0.315 4.842 4.527 -0.000 0.000 0.364 315 F C -0.359 175.094 175.800 -0.578 0.000 1.117 315 F CA -0.623 57.043 58.000 -0.558 0.000 1.071 315 F CB 0.620 39.473 39.000 -0.245 0.000 1.188 315 F HN 0.477 nan 8.300 nan 0.000 0.464 316 W N 3.265 124.354 121.300 -0.352 0.000 2.365 316 W HA 0.533 5.193 4.660 -0.000 0.000 0.410 316 W C -0.779 175.926 176.519 0.311 0.000 1.634 316 W CA -0.828 56.432 57.345 -0.141 0.000 1.761 316 W CB 1.141 30.584 29.460 -0.030 0.000 1.485 316 W HN 0.263 nan 8.180 nan 0.000 0.706 317 Q N 0.810 120.893 119.800 0.473 0.000 2.359 317 Q HA 0.284 4.624 4.340 -0.000 0.000 0.274 317 Q C -1.035 174.921 176.000 -0.074 0.000 1.074 317 Q CA -1.011 54.952 55.803 0.268 0.000 0.810 317 Q CB 2.140 30.983 28.738 0.174 0.000 1.342 317 Q HN 0.147 nan 8.270 nan 0.000 0.427 318 V N 1.383 121.023 119.914 -0.457 0.000 2.540 318 V HA 0.226 4.346 4.120 -0.000 0.000 0.297 318 V C 1.379 177.240 176.094 -0.389 0.000 1.024 318 V CA 2.005 63.767 62.300 -0.897 0.000 1.105 318 V CB 0.231 31.422 31.823 -1.053 0.000 0.938 318 V HN 1.103 nan 8.190 nan 0.000 0.482 319 G N 3.714 112.271 108.800 -0.406 0.000 2.195 319 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.246 319 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.246 319 G C 0.546 175.667 174.900 0.367 0.000 0.984 319 G CA -0.097 44.935 45.100 -0.112 0.000 0.633 319 G HN 1.329 nan 8.290 nan 0.000 0.525 320 G N -0.228 108.621 108.800 0.083 0.000 2.572 320 G HA2 0.522 4.482 3.960 -0.000 0.000 0.261 320 G HA3 0.522 4.482 3.960 -0.000 0.000 0.261 320 G C -0.106 174.901 174.900 0.178 0.000 1.197 320 G CA 0.318 45.423 45.100 0.008 0.000 0.870 320 G HN 0.505 nan 8.290 nan 0.000 0.548 321 K N -0.727 119.867 120.400 0.324 0.000 2.156 321 K HA 0.554 4.874 4.320 -0.000 0.000 0.250 321 K C -1.853 174.935 176.600 0.313 0.000 0.955 321 K CA -0.850 55.464 56.287 0.045 0.000 0.855 321 K CB 1.470 33.909 32.500 -0.101 0.000 1.101 321 K HN 0.469 nan 8.250 nan 0.000 0.434 322 Y N 0.793 120.986 120.300 -0.179 0.000 2.396 322 Y HA 0.302 4.852 4.550 -0.000 0.000 0.332 322 Y C -1.539 174.055 175.900 -0.510 0.000 1.034 322 Y CA -0.419 57.397 58.100 -0.473 0.000 1.057 322 Y CB 2.176 40.042 38.460 -0.991 0.000 1.220 322 Y HN 0.538 nan 8.280 nan 0.000 0.440 323 T N 6.463 120.434 114.554 -0.972 0.000 2.812 323 T HA 0.307 4.657 4.350 -0.000 0.000 0.282 323 T C -1.807 172.287 174.700 -1.011 0.000 0.990 323 T CA -0.427 61.188 62.100 -0.807 0.000 0.960 323 T CB 0.573 69.143 68.868 -0.497 0.000 0.948 323 T HN 0.502 nan 8.240 nan 0.000 0.438 324 Y N 5.641 125.311 120.300 -1.051 0.000 2.409 324 Y HA 0.456 5.006 4.550 -0.000 0.000 0.339 324 Y C -2.009 173.638 175.900 -0.422 0.000 1.033 324 Y CA -2.546 55.086 58.100 -0.779 0.000 1.094 324 Y CB 2.287 40.311 38.460 -0.726 0.000 1.210 324 Y HN 0.364 nan 8.280 nan 0.000 0.456 325 P HA 0.033 nan 4.420 nan 0.000 0.257 325 P C 0.693 177.555 177.300 -0.730 0.000 1.281 325 P CA 0.665 62.956 63.100 -1.350 0.000 0.826 325 P CB 0.211 31.315 31.700 -0.995 0.000 1.237 326 T N 0.063 114.292 114.554 -0.541 0.000 2.759 326 T HA -0.114 4.235 4.350 -0.000 0.000 0.269 326 T C 0.981 175.451 174.700 -0.382 0.000 1.042 326 T CA 1.607 63.477 62.100 -0.384 0.000 1.140 326 T CB -0.542 68.137 68.868 -0.316 0.000 0.864 326 T HN 0.178 nan 8.240 nan 0.000 0.455 327 D N 0.384 120.450 120.400 -0.557 0.000 2.325 327 D HA 0.103 4.743 4.640 -0.000 0.000 0.225 327 D C 1.660 177.768 176.300 -0.320 0.000 1.096 327 D CA 0.088 53.793 54.000 -0.492 0.000 0.844 327 D CB -0.073 40.239 40.800 -0.813 0.000 0.925 327 D HN 0.374 nan 8.370 nan 0.000 0.513 328 K N 0.863 121.088 120.400 -0.292 0.000 2.160 328 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 328 K C 1.781 178.354 176.600 -0.046 0.000 1.047 328 K CA 1.421 57.632 56.287 -0.127 0.000 0.930 328 K CB -0.118 32.271 32.500 -0.185 0.000 0.720 328 K HN 0.138 nan 8.250 nan 0.000 0.450 329 G N 0.568 109.337 108.800 -0.052 0.000 2.813 329 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.209 329 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.209 329 G C 0.175 175.105 174.900 0.050 0.000 1.150 329 G CA -0.175 44.927 45.100 0.003 0.000 0.785 329 G HN 0.172 nan 8.290 nan 0.000 0.535 330 R N -0.765 119.778 120.500 0.072 0.000 2.598 330 R HA 0.631 4.971 4.340 -0.000 0.000 0.279 330 R C 0.521 176.959 176.300 0.230 0.000 0.984 330 R CA -0.522 55.678 56.100 0.166 0.000 0.999 330 R CB 1.629 32.066 30.300 0.229 0.000 1.114 330 R HN 0.158 nan 8.270 nan 0.000 0.493 331 M N 0.214 119.928 119.600 0.190 0.000 2.532 331 M HA 0.169 4.648 4.480 -0.000 0.000 0.244 331 M C -0.386 175.789 176.300 -0.209 0.000 1.390 331 M CA 0.541 55.841 55.300 0.000 0.000 1.132 331 M CB 0.940 33.485 32.600 -0.092 0.000 1.466 331 M HN 0.470 nan 8.290 nan 0.000 0.550 332 H N 0.406 119.588 119.070 0.186 0.000 2.638 332 H HA 0.190 4.746 4.556 -0.000 0.000 0.317 332 H C -1.714 173.710 175.328 0.159 0.000 1.006 332 H CA -0.672 55.452 56.048 0.127 0.000 1.222 332 H CB 0.572 30.406 29.762 0.120 0.000 1.419 332 H HN 0.220 nan 8.280 nan 0.000 0.489 333 Y N 2.939 123.274 120.300 0.058 0.000 2.511 333 Y HA 0.086 4.636 4.550 -0.000 0.000 0.332 333 Y C 0.111 176.129 175.900 0.197 0.000 1.177 333 Y CA 0.154 58.391 58.100 0.228 0.000 1.422 333 Y CB 0.660 39.313 38.460 0.321 0.000 1.271 333 Y HN 0.550 nan 8.280 nan 0.000 0.550 334 Q N 4.648 124.135 119.800 -0.522 0.000 2.304 334 Q HA 0.289 4.629 4.340 -0.000 0.000 0.270 334 Q C -1.395 174.263 176.000 -0.571 0.000 1.035 334 Q CA -0.670 54.934 55.803 -0.332 0.000 0.781 334 Q CB 0.659 29.340 28.738 -0.094 0.000 1.261 334 Q HN 0.727 nan 8.270 nan 0.000 0.444 335 H N 2.482 121.486 119.070 -0.109 0.000 2.929 335 H HA -0.021 4.535 4.556 -0.000 0.000 0.358 335 H C -0.205 175.189 175.328 0.110 0.000 1.111 335 H CA 0.406 56.520 56.048 0.109 0.000 1.409 335 H CB 0.278 30.168 29.762 0.213 0.000 1.373 335 H HN 0.647 nan 8.280 nan 0.000 0.610 336 F N 2.127 122.190 119.950 0.188 0.000 2.623 336 F HA -0.098 4.429 4.527 -0.000 0.000 0.386 336 F C 1.287 177.139 175.800 0.088 0.000 1.068 336 F CA 0.198 58.269 58.000 0.119 0.000 1.265 336 F CB 0.304 39.393 39.000 0.148 0.000 1.026 336 F HN 0.452 nan 8.300 nan 0.000 0.568 337 R N 3.708 123.949 120.500 -0.432 0.000 2.240 337 R HA 0.263 4.603 4.340 -0.000 0.000 0.203 337 R C 1.153 177.122 176.300 -0.551 0.000 1.011 337 R CA 0.402 56.291 56.100 -0.353 0.000 1.007 337 R CB -0.493 29.724 30.300 -0.139 0.000 0.911 337 R HN 1.014 nan 8.270 nan 0.000 0.468 338 G N 0.675 108.583 108.800 -1.487 0.000 2.741 338 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.222 338 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.222 338 G C -0.112 174.538 174.900 -0.416 0.000 1.364 338 G CA -0.406 44.023 45.100 -1.118 0.000 0.866 338 G HN 0.299 nan 8.290 nan 0.000 0.555 339 F N -1.300 118.523 119.950 -0.212 0.000 3.091 339 F HA -0.226 4.301 4.527 -0.000 0.000 0.288 339 F C 1.879 177.645 175.800 -0.056 0.000 0.907 339 F CA 1.711 59.638 58.000 -0.122 0.000 1.028 339 F CB -1.625 37.280 39.000 -0.159 0.000 1.022 339 F HN 0.805 nan 8.300 nan 0.000 0.665 340 Q N 1.465 121.338 119.800 0.123 0.000 2.181 340 Q HA -0.234 4.106 4.340 -0.000 0.000 0.205 340 Q C 1.566 177.637 176.000 0.119 0.000 0.980 340 Q CA 1.914 57.818 55.803 0.169 0.000 0.862 340 Q CB -0.008 28.880 28.738 0.250 0.000 0.905 340 Q HN 0.657 nan 8.270 nan 0.000 0.429 341 D N -0.063 120.393 120.400 0.094 0.000 2.460 341 D HA 0.022 4.662 4.640 -0.000 0.000 0.229 341 D C 0.141 176.471 176.300 0.050 0.000 1.170 341 D CA -0.390 53.653 54.000 0.070 0.000 0.827 341 D CB -0.507 40.324 40.800 0.052 0.000 0.973 341 D HN 0.177 nan 8.370 nan 0.000 0.496 342 I N 0.346 120.941 120.570 0.042 0.000 2.826 342 I HA -0.019 4.151 4.170 -0.000 0.000 0.295 342 I C 0.286 176.375 176.117 -0.047 0.000 1.213 342 I CA 0.367 61.606 61.300 -0.102 0.000 1.436 342 I CB -0.529 37.399 38.000 -0.120 0.000 1.348 342 I HN 0.193 nan 8.210 nan 0.000 0.570 343 F N 4.316 124.300 119.950 0.056 0.000 3.057 343 F HA -0.354 4.172 4.527 -0.000 0.000 0.287 343 F C 1.738 177.561 175.800 0.038 0.000 0.834 343 F CA 1.120 59.142 58.000 0.038 0.000 1.147 343 F CB -1.457 37.558 39.000 0.025 0.000 1.245 343 F HN 0.637 nan 8.300 nan 0.000 0.509 344 K N 0.418 120.895 120.400 0.127 0.000 2.074 344 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 344 K C 0.453 177.116 176.600 0.104 0.000 1.048 344 K CA 2.112 58.459 56.287 0.098 0.000 0.926 344 K CB 0.021 32.558 32.500 0.062 0.000 0.713 344 K HN 0.599 nan 8.250 nan 0.000 0.444 345 N N -0.060 118.707 118.700 0.111 0.000 2.457 345 N HA 0.129 4.869 4.740 -0.000 0.000 0.290 345 N C -1.304 174.307 175.510 0.170 0.000 1.232 345 N CA -0.934 52.181 53.050 0.108 0.000 0.852 345 N CB 1.302 39.832 38.487 0.073 0.000 1.313 345 N HN -0.070 nan 8.380 nan 0.000 0.522 346 E N 1.486 121.766 120.200 0.134 0.000 2.390 346 E HA 0.182 4.532 4.350 -0.000 0.000 0.261 346 E C -1.918 174.784 176.600 0.169 0.000 1.076 346 E CA -1.152 55.339 56.400 0.153 0.000 0.905 346 E CB 0.122 29.868 29.700 0.076 0.000 0.984 346 E HN 0.427 nan 8.360 nan 0.000 0.427 347 P HA 0.108 nan 4.420 nan 0.000 0.274 347 P C -0.625 176.723 177.300 0.081 0.000 1.246 347 P CA -0.139 63.066 63.100 0.176 0.000 0.795 347 P CB 0.756 32.614 31.700 0.263 0.000 1.006 348 E N 1.195 121.420 120.200 0.043 0.000 2.267 348 E HA 0.389 4.739 4.350 -0.000 0.000 0.241 348 E C -1.015 175.559 176.600 -0.043 0.000 0.950 348 E CA -0.316 56.085 56.400 0.002 0.000 0.776 348 E CB -0.141 29.557 29.700 -0.003 0.000 1.207 348 E HN 0.357 nan 8.360 nan 0.000 0.436 349 L N 3.255 124.442 121.223 -0.060 0.000 2.350 349 L HA 0.460 4.800 4.340 -0.000 0.000 0.260 349 L C -1.650 175.131 176.870 -0.148 0.000 1.015 349 L CA -2.090 52.650 54.840 -0.168 0.000 0.821 349 L CB 1.734 43.717 42.059 -0.126 0.000 1.370 349 L HN 0.319 nan 8.230 nan 0.000 0.416 350 P HA -0.055 nan 4.420 nan 0.000 0.222 350 P C -1.219 176.192 177.300 0.185 0.000 1.147 350 P CA 1.184 64.267 63.100 -0.028 0.000 0.790 350 P CB 0.044 31.732 31.700 -0.020 0.000 0.780 351 Y N -5.390 114.910 120.300 -0.001 0.000 2.592 351 Y HA 0.457 5.006 4.550 -0.000 0.000 0.334 351 Y C 0.998 176.948 175.900 0.084 0.000 1.136 351 Y CA -1.385 56.741 58.100 0.044 0.000 1.042 351 Y CB 0.560 39.054 38.460 0.057 0.000 1.325 351 Y HN -0.459 nan 8.280 nan 0.000 0.457 352 K N 1.395 121.863 120.400 0.114 0.000 2.097 352 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 352 K C 1.461 178.048 176.600 -0.023 0.000 1.049 352 K CA 1.633 57.933 56.287 0.022 0.000 0.933 352 K CB -0.342 32.174 32.500 0.027 0.000 0.717 352 K HN 0.859 nan 8.250 nan 0.000 0.442 353 A N 0.191 123.037 122.820 0.044 0.000 2.327 353 A HA 0.046 4.366 4.320 -0.000 0.000 0.228 353 A C 1.298 178.789 177.584 -0.156 0.000 1.275 353 A CA -0.286 51.768 52.037 0.028 0.000 0.875 353 A CB -0.692 18.411 19.000 0.172 0.000 0.925 353 A HN 0.482 nan 8.150 nan 0.000 0.493 354 F N 0.220 119.703 119.950 -0.778 0.000 2.126 354 F HA 0.033 4.559 4.527 -0.000 0.000 0.299 354 F C 0.546 176.179 175.800 -0.277 0.000 1.096 354 F CA 1.575 59.076 58.000 -0.832 0.000 1.255 354 F CB 0.001 38.517 39.000 -0.806 0.000 0.997 354 F HN 0.171 nan 8.300 nan 0.000 0.479 355 L N 0.000 121.079 121.223 -0.240 0.000 2.949 355 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 355 L CA 0.000 54.709 54.840 -0.219 0.000 0.813 355 L CB 0.000 41.969 42.059 -0.149 0.000 0.961 355 L HN 0.000 nan 8.230 nan 0.000 0.502