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 2j7c_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVKKFPEGFL WGVATASYQI EGSPLADGAG MSIWHTFSHT PGNVKNGDTG DATA SEQUENCE DVACDHYNRW KEDIEIIEKL GVKAYRFSIS WPRILPEGTG RVNQKGLDFY DATA SEQUENCE NRIIDTLLEK GITPFVTIYH WDLPFALQLK GGWANREIAD WFAEYSRVLF DATA SEQUENCE ENFGDRVKNW ITLNEPWVVA IVGHLYGVHA PGMRDIYVAF RAVHNLLRAH DATA SEQUENCE ARAVKVFRET VKDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPDAXAKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.391 175.510 -0.198 0.000 1.280 2 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 2 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 3 V N 0.169 119.974 119.914 -0.181 0.000 2.572 3 V HA 0.381 4.481 4.120 -0.033 0.000 0.291 3 V C 0.002 175.857 176.094 -0.397 0.000 1.039 3 V CA -0.038 62.130 62.300 -0.220 0.000 1.055 3 V CB 0.976 32.719 31.823 -0.132 0.000 0.969 3 V HN 0.157 nan 8.190 nan 0.000 0.482 4 K N 4.693 124.754 120.400 -0.565 0.000 2.354 4 K HA 0.418 4.718 4.320 -0.033 0.000 0.257 4 K C -0.305 175.956 176.600 -0.565 0.000 1.062 4 K CA -0.347 55.222 56.287 -1.197 0.000 0.971 4 K CB 1.137 32.670 32.500 -1.611 0.000 1.305 4 K HN 0.694 nan 8.250 nan 0.000 0.449 5 K N 2.698 123.028 120.400 -0.116 0.000 2.130 5 K HA 0.338 4.638 4.320 -0.033 0.000 0.268 5 K C -0.671 176.116 176.600 0.310 0.000 0.983 5 K CA -0.575 55.816 56.287 0.173 0.000 0.893 5 K CB 0.722 33.301 32.500 0.131 0.000 1.066 5 K HN 0.197 nan 8.250 nan 0.000 0.450 6 F N 2.899 122.955 119.950 0.178 0.000 2.380 6 F HA 0.324 4.827 4.527 -0.040 0.000 0.321 6 F C -1.533 174.280 175.800 0.022 0.000 1.103 6 F CA -2.072 55.934 58.000 0.011 0.000 1.067 6 F CB 0.204 38.982 39.000 -0.371 0.000 1.265 6 F HN 0.427 nan 8.300 nan 0.000 0.517 7 P HA 0.097 nan 4.420 nan 0.000 0.269 7 P C -0.589 176.832 177.300 0.201 0.000 1.205 7 P CA 0.154 63.335 63.100 0.136 0.000 0.780 7 P CB 0.136 31.922 31.700 0.143 0.000 0.858 8 E N 0.709 120.996 120.200 0.146 0.000 2.338 8 E HA 0.428 4.758 4.350 -0.033 0.000 0.272 8 E C 1.310 177.997 176.600 0.144 0.000 1.029 8 E CA -0.098 56.388 56.400 0.143 0.000 0.872 8 E CB -0.471 nan 29.700 nan 0.000 1.015 8 E HN 0.873 nan 8.360 nan 0.000 0.417 9 G N 1.141 110.032 108.800 0.151 0.000 2.195 9 G HA2 -0.220 3.720 3.960 -0.033 0.000 0.246 9 G HA3 -0.220 3.720 3.960 -0.033 0.000 0.246 9 G C 0.329 175.293 174.900 0.106 0.000 0.984 9 G CA 0.019 45.190 45.100 0.118 0.000 0.633 9 G HN 1.179 nan 8.290 nan 0.000 0.525 10 F N 1.037 120.975 119.950 -0.020 0.000 2.623 10 F HA 0.418 4.926 4.527 -0.031 0.000 0.383 10 F C 0.687 176.304 175.800 -0.305 0.000 1.077 10 F CA -0.118 57.780 58.000 -0.170 0.000 1.268 10 F CB 0.391 39.276 39.000 -0.190 0.000 1.053 10 F HN 0.107 nan 8.300 nan 0.000 0.571 11 L N 7.412 128.098 121.223 -0.896 0.000 2.257 11 L HA 0.271 4.592 4.340 -0.033 0.000 0.290 11 L C -1.405 174.995 176.870 -0.782 0.000 1.044 11 L CA -0.013 54.473 54.840 -0.589 0.000 0.810 11 L CB 0.340 42.176 42.059 -0.372 0.000 1.193 11 L HN 0.550 nan 8.230 nan 0.000 0.425 12 W N 4.232 125.380 121.300 -0.253 0.000 2.391 12 W HA 0.695 5.340 4.660 -0.026 0.000 0.311 12 W C 0.533 176.891 176.519 -0.268 0.000 1.087 12 W CA -0.462 56.782 57.345 -0.169 0.000 1.209 12 W CB 1.818 31.194 29.460 -0.140 0.000 1.273 12 W HN 0.632 nan 8.180 nan 0.000 0.482 13 G N 1.016 109.719 108.800 -0.161 0.000 2.733 13 G HA2 0.733 4.673 3.960 -0.033 0.000 0.288 13 G HA3 0.733 4.673 3.960 -0.033 0.000 0.288 13 G C -1.330 173.641 174.900 0.118 0.000 1.373 13 G CA -0.945 43.927 45.100 -0.380 0.000 0.895 13 G HN 0.602 nan 8.290 nan 0.000 0.479 14 V N -2.761 117.329 119.914 0.293 0.000 2.864 14 V HA 0.968 5.068 4.120 -0.033 0.000 0.314 14 V C 0.032 176.384 176.094 0.429 0.000 1.073 14 V CA -0.881 61.603 62.300 0.308 0.000 0.956 14 V CB 1.308 33.256 31.823 0.209 0.000 1.023 14 V HN 1.653 nan 8.190 nan 0.000 0.435 15 A N 2.210 125.163 122.820 0.222 0.000 2.374 15 A HA 1.020 5.320 4.320 -0.033 0.000 0.317 15 A C -0.010 177.423 177.584 -0.252 0.000 1.094 15 A CA -0.004 52.097 52.037 0.108 0.000 0.765 15 A CB 1.848 21.017 19.000 0.282 0.000 1.268 15 A HN 1.705 nan 8.150 nan 0.000 0.438 16 T N -1.759 112.678 114.554 -0.195 0.000 2.716 16 T HA 0.895 5.225 4.350 -0.033 0.000 0.286 16 T C -0.362 174.305 174.700 -0.054 0.000 1.052 16 T CA -0.213 61.666 62.100 -0.369 0.000 1.024 16 T CB 1.585 70.352 68.868 -0.168 0.000 1.349 16 T HN 2.082 nan 8.240 nan 0.000 0.525 17 A N 0.455 123.232 122.820 -0.072 0.000 2.449 17 A HA 0.712 5.012 4.320 -0.033 0.000 0.302 17 A C 1.182 178.736 177.584 -0.049 0.000 1.048 17 A CA -0.135 51.783 52.037 -0.199 0.000 0.708 17 A CB 1.401 19.978 19.000 -0.705 0.000 1.274 17 A HN 1.404 nan 8.150 nan 0.000 0.410 18 S N 1.346 117.101 115.700 0.090 0.000 2.369 18 S HA -0.318 4.132 4.470 -0.033 0.000 0.225 18 S C 1.680 176.387 174.600 0.178 0.000 1.043 18 S CA 2.276 60.617 58.200 0.235 0.000 1.074 18 S CB -0.916 62.507 63.200 0.372 0.000 0.962 18 S HN 1.030 nan 8.310 nan 0.000 0.433 19 Y N 2.576 122.913 120.300 0.062 0.000 2.352 19 Y HA 0.005 4.535 4.550 -0.033 0.000 0.292 19 Y C 2.641 178.434 175.900 -0.178 0.000 1.136 19 Y CA 1.516 59.612 58.100 -0.006 0.000 1.227 19 Y CB -0.409 38.102 38.460 0.085 0.000 0.991 19 Y HN 0.395 nan 8.280 nan 0.000 0.545 20 Q N -0.538 119.120 119.800 -0.237 0.000 2.245 20 Q HA -0.037 4.283 4.340 -0.033 0.000 0.201 20 Q C 1.892 177.811 176.000 -0.135 0.000 0.955 20 Q CA 1.721 57.343 55.803 -0.300 0.000 0.870 20 Q CB 0.102 28.613 28.738 -0.378 0.000 0.945 20 Q HN 0.750 nan 8.270 nan 0.000 0.461 21 I N -4.073 116.442 120.570 -0.093 0.000 4.124 21 I HA 0.129 4.279 4.170 -0.033 0.000 0.311 21 I C 1.576 177.742 176.117 0.080 0.000 1.259 21 I CA 0.076 61.371 61.300 -0.007 0.000 1.315 21 I CB 0.134 38.081 38.000 -0.088 0.000 1.223 21 I HN -0.147 nan 8.210 nan 0.000 0.441 22 E N 2.404 122.649 120.200 0.076 0.000 2.072 22 E HA 0.162 4.492 4.350 -0.033 0.000 0.190 22 E C 1.426 178.081 176.600 0.092 0.000 0.982 22 E CA 0.807 57.325 56.400 0.196 0.000 0.803 22 E CB -0.269 29.573 29.700 0.236 0.000 0.755 22 E HN 0.627 nan 8.360 nan 0.000 0.453 23 G N 0.858 109.614 108.800 -0.074 0.000 2.740 23 G HA2 -0.347 3.593 3.960 -0.033 0.000 0.250 23 G HA3 -0.347 3.593 3.960 -0.033 0.000 0.250 23 G C 0.148 174.954 174.900 -0.157 0.000 1.358 23 G CA -0.005 45.026 45.100 -0.114 0.000 0.897 23 G HN 0.397 nan 8.290 nan 0.000 0.567 24 S N -0.810 114.796 115.700 -0.157 0.000 3.550 24 S HA -0.176 4.274 4.470 -0.033 0.000 0.372 24 S C -0.459 173.928 174.600 -0.356 0.000 0.966 24 S CA 1.416 59.449 58.200 -0.278 0.000 1.229 24 S CB -1.089 61.859 63.200 -0.420 0.000 0.917 24 S HN 1.031 nan 8.310 nan 0.000 0.496 25 P HA -0.052 nan 4.420 nan 0.000 0.218 25 P C 1.062 178.268 177.300 -0.158 0.000 1.149 25 P CA 0.981 64.031 63.100 -0.084 0.000 0.817 25 P CB 0.004 31.782 31.700 0.130 0.000 0.785 26 L N -1.532 119.581 121.223 -0.182 0.000 2.607 26 L HA 0.289 4.609 4.340 -0.033 0.000 0.228 26 L C 1.202 177.977 176.870 -0.157 0.000 1.123 26 L CA -0.556 54.178 54.840 -0.177 0.000 0.890 26 L CB -0.420 41.527 42.059 -0.186 0.000 1.103 26 L HN -0.162 nan 8.230 nan 0.000 0.468 27 A N 0.184 122.866 122.820 -0.231 0.000 2.498 27 A HA 0.098 4.398 4.320 -0.033 0.000 0.239 27 A C 0.504 178.019 177.584 -0.115 0.000 1.068 27 A CA 0.007 51.924 52.037 -0.200 0.000 0.766 27 A CB -0.023 18.760 19.000 -0.361 0.000 1.003 27 A HN 0.515 nan 8.150 nan 0.000 0.497 28 D N 0.765 121.154 120.400 -0.019 0.000 2.746 28 D HA -0.185 4.435 4.640 -0.033 0.000 0.236 28 D C 0.959 177.278 176.300 0.032 0.000 1.129 28 D CA 2.267 56.291 54.000 0.039 0.000 0.691 28 D CB -1.479 39.392 40.800 0.118 0.000 1.077 28 D HN 1.981 nan 8.370 nan 0.000 0.432 29 G N -1.384 107.419 108.800 0.006 0.000 2.157 29 G HA2 -0.127 3.813 3.960 -0.033 0.000 0.248 29 G HA3 -0.127 3.813 3.960 -0.033 0.000 0.248 29 G C 0.501 175.407 174.900 0.011 0.000 0.979 29 G CA 0.645 45.752 45.100 0.012 0.000 0.650 29 G HN 1.241 nan 8.290 nan 0.000 0.529 30 A N 0.384 123.200 122.820 -0.007 0.000 2.440 30 A HA 0.680 4.981 4.320 -0.033 0.000 0.251 30 A C 1.190 178.756 177.584 -0.029 0.000 1.089 30 A CA 0.932 52.970 52.037 0.001 0.000 0.779 30 A CB 0.445 19.431 19.000 -0.023 0.000 1.022 30 A HN 1.755 nan 8.150 nan 0.000 0.492 31 G N 1.314 110.110 108.800 -0.007 0.000 2.539 31 G HA2 0.471 4.411 3.960 -0.033 0.000 0.258 31 G HA3 0.471 4.411 3.960 -0.033 0.000 0.258 31 G C 0.234 175.103 174.900 -0.051 0.000 1.202 31 G CA -0.793 44.288 45.100 -0.032 0.000 0.851 31 G HN 0.752 nan 8.290 nan 0.000 0.556 32 M N 0.913 120.462 119.600 -0.084 0.000 2.248 32 M HA 0.189 4.649 4.480 -0.033 0.000 0.337 32 M C 0.979 177.302 176.300 0.038 0.000 1.121 32 M CA 0.007 55.231 55.300 -0.127 0.000 1.155 32 M CB 1.005 33.480 32.600 -0.208 0.000 1.514 32 M HN 0.646 nan 8.290 nan 0.000 0.452 33 S N 2.107 117.867 115.700 0.099 0.000 2.722 33 S HA 0.451 4.901 4.470 -0.033 0.000 0.292 33 S C 0.909 175.638 174.600 0.216 0.000 1.135 33 S CA -1.010 57.295 58.200 0.174 0.000 1.003 33 S CB 0.779 64.108 63.200 0.214 0.000 1.067 33 S HN 0.792 nan 8.310 nan 0.000 0.546 34 I N -2.969 117.732 120.570 0.218 0.000 2.614 34 I HA 0.084 4.235 4.170 -0.033 0.000 0.258 34 I C 1.519 177.652 176.117 0.028 0.000 1.189 34 I CA 0.749 62.151 61.300 0.170 0.000 1.462 34 I CB -0.347 37.688 38.000 0.058 0.000 1.092 34 I HN 0.625 nan 8.210 nan 0.000 0.442 35 W N 1.010 122.309 121.300 -0.003 0.000 2.476 35 W HA -0.029 4.611 4.660 -0.032 0.000 0.281 35 W C 2.659 179.124 176.519 -0.090 0.000 1.230 35 W CA 1.389 58.648 57.345 -0.143 0.000 1.287 35 W CB -0.297 28.840 29.460 -0.537 0.000 1.108 35 W HN 0.269 nan 8.180 nan 0.000 0.567 36 H N -0.067 119.051 119.070 0.080 0.000 2.293 36 H HA -0.206 4.330 4.556 -0.033 0.000 0.300 36 H C 2.438 177.913 175.328 0.244 0.000 1.082 36 H CA 3.185 59.396 56.048 0.272 0.000 1.308 36 H CB -0.323 29.543 29.762 0.173 0.000 1.375 36 H HN -0.004 nan 8.280 nan 0.000 0.495 37 T N -2.109 112.540 114.554 0.158 0.000 2.821 37 T HA -0.190 4.140 4.350 -0.033 0.000 0.267 37 T C 2.000 176.740 174.700 0.067 0.000 1.046 37 T CA 1.168 63.265 62.100 -0.005 0.000 1.139 37 T CB -0.845 67.871 68.868 -0.252 0.000 0.871 37 T HN 0.328 nan 8.240 nan 0.000 0.454 38 F N 3.297 123.205 119.950 -0.069 0.000 2.102 38 F HA -0.071 4.436 4.527 -0.033 0.000 0.298 38 F C 2.702 178.484 175.800 -0.030 0.000 1.105 38 F CA 1.737 59.653 58.000 -0.140 0.000 1.239 38 F CB -0.501 38.236 39.000 -0.439 0.000 0.991 38 F HN 0.338 nan 8.300 nan 0.000 0.474 39 S N -1.666 114.117 115.700 0.139 0.000 2.453 39 S HA -0.193 4.257 4.470 -0.033 0.000 0.231 39 S C 1.502 176.032 174.600 -0.117 0.000 1.005 39 S CA 1.231 59.492 58.200 0.102 0.000 0.949 39 S CB -1.039 62.389 63.200 0.379 0.000 0.774 39 S HN 0.582 nan 8.310 nan 0.000 0.510 40 H N 1.190 120.194 119.070 -0.111 0.000 2.547 40 H HA 0.288 4.824 4.556 -0.033 0.000 0.266 40 H C -0.106 175.145 175.328 -0.129 0.000 0.988 40 H CA 0.641 56.600 56.048 -0.149 0.000 1.147 40 H CB 0.037 29.649 29.762 -0.249 0.000 1.365 40 H HN 0.304 nan 8.280 nan 0.000 0.589 41 T N 2.774 117.282 114.554 -0.077 0.000 2.743 41 T HA 0.177 4.507 4.350 -0.033 0.000 0.293 41 T C -2.381 172.236 174.700 -0.140 0.000 0.945 41 T CA -1.561 60.471 62.100 -0.113 0.000 1.030 41 T CB 1.262 70.029 68.868 -0.168 0.000 0.912 41 T HN 0.032 nan 8.240 nan 0.000 0.483 42 P HA 0.235 nan 4.420 nan 0.000 0.264 42 P C 1.049 178.296 177.300 -0.090 0.000 1.193 42 P CA 0.802 63.858 63.100 -0.073 0.000 0.763 42 P CB 0.350 32.025 31.700 -0.042 0.000 0.810 43 G N 3.068 111.819 108.800 -0.081 0.000 2.194 43 G HA2 -0.259 3.681 3.960 -0.033 0.000 0.236 43 G HA3 -0.259 3.681 3.960 -0.033 0.000 0.236 43 G C 1.182 176.022 174.900 -0.099 0.000 0.987 43 G CA -0.003 45.056 45.100 -0.068 0.000 0.635 43 G HN 0.462 nan 8.290 nan 0.000 0.520 44 N N -0.270 118.305 118.700 -0.208 0.000 2.333 44 N HA 0.211 4.931 4.740 -0.033 0.000 0.178 44 N C 0.714 176.162 175.510 -0.104 0.000 1.018 44 N CA 1.425 54.264 53.050 -0.352 0.000 0.882 44 N CB 0.345 38.191 38.487 -1.069 0.000 0.984 44 N HN 0.446 nan 8.380 nan 0.000 0.434 45 V N 0.991 120.893 119.914 -0.020 0.000 2.735 45 V HA 0.252 4.353 4.120 -0.033 0.000 0.310 45 V C 0.228 176.364 176.094 0.069 0.000 1.061 45 V CA -1.215 61.154 62.300 0.116 0.000 0.913 45 V CB 2.644 34.614 31.823 0.245 0.000 1.005 45 V HN -0.074 nan 8.190 nan 0.000 0.428 46 K N 3.066 123.504 120.400 0.063 0.000 2.489 46 K HA 0.046 4.346 4.320 -0.033 0.000 0.278 46 K C 0.605 177.231 176.600 0.045 0.000 1.000 46 K CA 0.382 56.694 56.287 0.041 0.000 1.012 46 K CB 0.010 32.526 32.500 0.027 0.000 0.903 46 K HN 0.798 nan 8.250 nan 0.000 0.485 47 N N 1.371 120.094 118.700 0.037 0.000 2.681 47 N HA -0.226 4.494 4.740 -0.033 0.000 0.250 47 N C 0.548 176.084 175.510 0.043 0.000 1.133 47 N CA 1.287 54.360 53.050 0.039 0.000 0.732 47 N CB -1.606 36.910 38.487 0.048 0.000 1.107 47 N HN 1.035 nan 8.380 nan 0.000 0.559 48 G N -0.534 108.288 108.800 0.036 0.000 2.203 48 G HA2 -0.321 3.619 3.960 -0.033 0.000 0.263 48 G HA3 -0.321 3.619 3.960 -0.033 0.000 0.263 48 G C -0.238 174.689 174.900 0.045 0.000 1.012 48 G CA 0.534 45.646 45.100 0.020 0.000 0.749 48 G HN 0.540 nan 8.290 nan 0.000 0.512 49 D N 0.520 120.996 120.400 0.126 0.000 2.399 49 D HA 0.514 5.134 4.640 -0.033 0.000 0.241 49 D C 1.153 177.607 176.300 0.257 0.000 1.133 49 D CA 1.274 55.417 54.000 0.238 0.000 0.890 49 D CB 1.254 42.246 40.800 0.319 0.000 1.201 49 D HN 0.569 nan 8.370 nan 0.000 0.432 50 T N -2.731 111.900 114.554 0.128 0.000 2.864 50 T HA 0.614 4.944 4.350 -0.033 0.000 0.289 50 T C 0.661 175.089 174.700 -0.453 0.000 1.082 50 T CA -0.953 61.049 62.100 -0.164 0.000 1.009 50 T CB 1.609 70.264 68.868 -0.354 0.000 1.234 50 T HN 0.182 nan 8.240 nan 0.000 0.526 51 G N -0.080 108.275 108.800 -0.740 0.000 3.702 51 G HA2 0.249 4.189 3.960 -0.033 0.000 0.288 51 G HA3 0.249 4.189 3.960 -0.033 0.000 0.288 51 G C 0.378 175.005 174.900 -0.455 0.000 1.193 51 G CA -0.316 44.208 45.100 -0.960 0.000 0.952 51 G HN 0.710 nan 8.290 nan 0.000 0.544 52 D N 0.208 120.511 120.400 -0.162 0.000 2.123 52 D HA -0.112 4.508 4.640 -0.033 0.000 0.196 52 D C 2.368 178.623 176.300 -0.074 0.000 0.992 52 D CA 1.075 55.060 54.000 -0.025 0.000 0.833 52 D CB 0.387 41.214 40.800 0.045 0.000 0.954 52 D HN 0.294 nan 8.370 nan 0.000 0.455 53 V N -0.565 119.289 119.914 -0.100 0.000 2.948 53 V HA 0.351 4.451 4.120 -0.033 0.000 0.234 53 V C 1.464 177.512 176.094 -0.078 0.000 1.205 53 V CA 0.615 62.865 62.300 -0.083 0.000 1.234 53 V CB -0.304 31.463 31.823 -0.093 0.000 1.020 53 V HN 0.291 nan 8.190 nan 0.000 0.491 54 A N 0.129 122.888 122.820 -0.102 0.000 5.251 54 A HA -0.403 3.897 4.320 -0.033 0.000 0.334 54 A C 1.517 179.143 177.584 0.070 0.000 1.764 54 A CA 2.215 54.267 52.037 0.024 0.000 0.708 54 A CB -2.020 17.002 19.000 0.037 0.000 1.420 54 A HN 0.628 nan 8.150 nan 0.000 0.394 55 C N -0.128 119.264 119.300 0.152 0.000 2.906 55 C HA 0.452 4.892 4.460 -0.033 0.000 0.274 55 C C 0.919 175.999 174.990 0.150 0.000 1.257 55 C CA 0.900 60.031 59.018 0.188 0.000 1.695 55 C CB -0.959 26.890 27.740 0.181 0.000 1.958 55 C HN 1.022 nan 8.230 nan 0.000 0.619 56 D N 0.456 120.933 120.400 0.128 0.000 2.686 56 D HA -0.269 4.351 4.640 -0.033 0.000 0.235 56 D C 0.632 177.057 176.300 0.208 0.000 1.160 56 D CA 0.938 55.021 54.000 0.138 0.000 0.645 56 D CB -1.425 39.426 40.800 0.085 0.000 1.039 56 D HN 0.771 nan 8.370 nan 0.000 0.423 57 H N -1.368 117.806 119.070 0.174 0.000 2.502 57 H HA -0.050 4.486 4.556 -0.034 0.000 0.283 57 H C 1.701 177.278 175.328 0.415 0.000 1.015 57 H CA 1.348 57.547 56.048 0.252 0.000 1.298 57 H CB -0.075 29.828 29.762 0.234 0.000 1.411 57 H HN 0.426 nan 8.280 nan 0.000 0.556 58 Y N 0.647 121.101 120.300 0.256 0.000 2.256 58 Y HA -0.224 4.306 4.550 -0.033 0.000 0.288 58 Y C 1.564 177.604 175.900 0.232 0.000 1.155 58 Y CA 1.885 60.011 58.100 0.044 0.000 1.203 58 Y CB -0.044 38.292 38.460 -0.208 0.000 0.980 58 Y HN 0.364 nan 8.280 nan 0.000 0.530 59 N N -0.689 118.145 118.700 0.224 0.000 2.482 59 N HA 0.059 4.779 4.740 -0.033 0.000 0.179 59 N C 0.921 176.429 175.510 -0.003 0.000 1.039 59 N CA 0.514 53.640 53.050 0.127 0.000 0.884 59 N CB 0.017 38.556 38.487 0.086 0.000 1.113 59 N HN 0.307 nan 8.380 nan 0.000 0.440 60 R N 1.380 121.865 120.500 -0.025 0.000 2.480 60 R HA 0.122 4.443 4.340 -0.033 0.000 0.277 60 R C 1.506 177.633 176.300 -0.288 0.000 1.008 60 R CA -0.255 55.741 56.100 -0.172 0.000 1.090 60 R CB -0.175 30.085 30.300 -0.067 0.000 1.234 60 R HN 0.401 nan 8.270 nan 0.000 0.549 61 W N 1.010 122.077 121.300 -0.388 0.000 2.342 61 W HA -0.146 4.494 4.660 -0.034 0.000 0.297 61 W C 1.135 177.446 176.519 -0.347 0.000 1.213 61 W CA 0.648 57.599 57.345 -0.656 0.000 1.251 61 W CB -0.596 28.456 29.460 -0.679 0.000 1.136 61 W HN 0.033 nan 8.180 nan 0.000 0.526 62 K N 1.201 121.009 120.400 -0.986 0.000 2.026 62 K HA -0.203 4.097 4.320 -0.033 0.000 0.208 62 K C 2.013 178.388 176.600 -0.374 0.000 1.048 62 K CA 2.274 58.098 56.287 -0.772 0.000 0.929 62 K CB -0.182 31.677 32.500 -1.069 0.000 0.713 62 K HN 0.107 nan 8.250 nan 0.000 0.439 63 E N 0.806 120.800 120.200 -0.343 0.000 2.049 63 E HA -0.225 4.105 4.350 -0.033 0.000 0.198 63 E C 1.822 178.338 176.600 -0.141 0.000 1.007 63 E CA 1.849 58.127 56.400 -0.203 0.000 0.809 63 E CB -0.140 29.457 29.700 -0.173 0.000 0.749 63 E HN 0.334 nan 8.360 nan 0.000 0.450 64 D N 0.595 120.925 120.400 -0.117 0.000 2.123 64 D HA -0.161 4.459 4.640 -0.033 0.000 0.196 64 D C 2.052 178.281 176.300 -0.118 0.000 0.992 64 D CA 0.960 54.924 54.000 -0.060 0.000 0.833 64 D CB -0.239 40.616 40.800 0.091 0.000 0.954 64 D HN 0.217 nan 8.370 nan 0.000 0.455 65 I N 1.036 121.531 120.570 -0.125 0.000 2.226 65 I HA -0.238 3.913 4.170 -0.033 0.000 0.245 65 I C 2.192 178.243 176.117 -0.110 0.000 1.100 65 I CA 1.146 62.359 61.300 -0.145 0.000 1.374 65 I CB -0.355 37.602 38.000 -0.071 0.000 1.057 65 I HN 0.005 nan 8.210 nan 0.000 0.413 66 E N 1.023 121.162 120.200 -0.102 0.000 2.153 66 E HA -0.197 4.133 4.350 -0.033 0.000 0.194 66 E C 2.271 178.832 176.600 -0.065 0.000 0.988 66 E CA 1.147 57.499 56.400 -0.080 0.000 0.811 66 E CB -0.065 29.580 29.700 -0.092 0.000 0.746 66 E HN 0.509 nan 8.360 nan 0.000 0.466 67 I N 0.947 121.474 120.570 -0.072 0.000 2.179 67 I HA -0.290 3.860 4.170 -0.033 0.000 0.242 67 I C 2.326 178.414 176.117 -0.048 0.000 1.088 67 I CA 1.123 62.389 61.300 -0.056 0.000 1.357 67 I CB -0.375 37.589 38.000 -0.061 0.000 1.051 67 I HN 0.125 nan 8.210 nan 0.000 0.409 68 I N 0.607 121.136 120.570 -0.070 0.000 2.099 68 I HA -0.336 3.815 4.170 -0.033 0.000 0.239 68 I C 2.690 178.797 176.117 -0.018 0.000 1.066 68 I CA 1.674 62.946 61.300 -0.047 0.000 1.324 68 I CB -0.671 37.267 38.000 -0.103 0.000 1.037 68 I HN 0.308 nan 8.210 nan 0.000 0.401 69 E N 1.856 122.039 120.200 -0.027 0.000 2.035 69 E HA -0.377 3.953 4.350 -0.033 0.000 0.204 69 E C 2.440 179.035 176.600 -0.008 0.000 1.025 69 E CA 2.781 59.174 56.400 -0.013 0.000 0.835 69 E CB -0.170 29.519 29.700 -0.019 0.000 0.764 69 E HN 0.396 nan 8.360 nan 0.000 0.457 70 K N 0.844 121.237 120.400 -0.012 0.000 2.163 70 K HA -0.191 4.109 4.320 -0.033 0.000 0.210 70 K C 2.107 178.714 176.600 0.013 0.000 1.048 70 K CA 2.207 58.495 56.287 0.001 0.000 0.928 70 K CB -1.150 nan 32.500 nan 0.000 0.716 70 K HN 0.348 nan 8.250 nan 0.000 0.459 71 L N -1.790 119.438 121.223 0.007 0.000 2.585 71 L HA 0.282 4.602 4.340 -0.033 0.000 0.226 71 L C 1.966 178.829 176.870 -0.013 0.000 1.113 71 L CA 0.399 55.246 54.840 0.011 0.000 0.876 71 L CB 0.142 42.215 42.059 0.022 0.000 1.072 71 L HN 0.605 nan 8.230 nan 0.000 0.468 72 G N 0.574 109.369 108.800 -0.009 0.000 2.189 72 G HA2 -0.279 3.661 3.960 -0.033 0.000 0.267 72 G HA3 -0.279 3.661 3.960 -0.033 0.000 0.267 72 G C 0.436 175.328 174.900 -0.013 0.000 0.975 72 G CA 0.221 45.309 45.100 -0.019 0.000 0.644 72 G HN 0.124 nan 8.290 nan 0.000 0.537 73 V N 0.319 120.242 119.914 0.014 0.000 2.644 73 V HA 0.366 4.466 4.120 -0.033 0.000 0.305 73 V C 1.779 177.920 176.094 0.078 0.000 1.053 73 V CA 2.169 64.510 62.300 0.069 0.000 1.186 73 V CB 0.723 32.642 31.823 0.160 0.000 0.895 73 V HN 0.815 nan 8.190 nan 0.000 0.490 74 K N 3.017 123.470 120.400 0.088 0.000 2.352 74 K HA 0.696 4.996 4.320 -0.033 0.000 0.194 74 K C 0.660 177.320 176.600 0.100 0.000 1.038 74 K CA 0.861 57.199 56.287 0.085 0.000 1.023 74 K CB 0.446 32.997 32.500 0.085 0.000 0.840 74 K HN 1.070 nan 8.250 nan 0.000 0.519 75 A N -0.197 122.669 122.820 0.077 0.000 2.401 75 A HA 0.715 5.015 4.320 -0.033 0.000 0.310 75 A C -1.652 176.128 177.584 0.325 0.000 1.075 75 A CA -0.640 51.485 52.037 0.147 0.000 0.746 75 A CB 1.013 19.963 19.000 -0.083 0.000 1.277 75 A HN 0.508 nan 8.150 nan 0.000 0.425 76 Y N 1.541 122.032 120.300 0.317 0.000 2.329 76 Y HA 0.553 5.083 4.550 -0.034 0.000 0.328 76 Y C -0.092 176.079 175.900 0.452 0.000 0.992 76 Y CA -0.935 57.381 58.100 0.359 0.000 1.151 76 Y CB 1.288 39.907 38.460 0.265 0.000 1.150 76 Y HN 0.762 nan 8.280 nan 0.000 0.450 77 R N 7.387 127.949 120.500 0.104 0.000 2.207 77 R HA 0.533 4.853 4.340 -0.033 0.000 0.334 77 R C -1.720 174.315 176.300 -0.441 0.000 1.013 77 R CA -0.288 55.669 56.100 -0.238 0.000 0.858 77 R CB 0.209 30.223 30.300 -0.477 0.000 1.094 77 R HN 0.573 nan 8.270 nan 0.000 0.457 78 F N 1.008 120.606 119.950 -0.587 0.000 2.613 78 F HA 0.586 5.093 4.527 -0.034 0.000 0.314 78 F C -0.941 174.725 175.800 -0.223 0.000 1.075 78 F CA -1.149 56.552 58.000 -0.498 0.000 0.945 78 F CB 1.403 40.005 39.000 -0.663 0.000 1.310 78 F HN 0.405 nan 8.300 nan 0.000 0.467 79 S N 1.976 117.675 115.700 -0.001 0.000 2.651 79 S HA 0.779 5.229 4.470 -0.033 0.000 0.291 79 S C -0.806 173.834 174.600 0.068 0.000 1.141 79 S CA -0.703 57.490 58.200 -0.012 0.000 1.027 79 S CB 1.344 64.598 63.200 0.090 0.000 1.043 79 S HN 0.724 nan 8.310 nan 0.000 0.530 80 I N 1.985 122.540 120.570 -0.025 0.000 2.392 80 I HA 0.278 4.428 4.170 -0.033 0.000 0.295 80 I C 0.363 176.632 176.117 0.254 0.000 0.985 80 I CA -0.496 60.706 61.300 -0.164 0.000 1.221 80 I CB 1.940 39.777 38.000 -0.271 0.000 1.366 80 I HN 0.709 nan 8.210 nan 0.000 0.467 81 S N 6.227 122.160 115.700 0.389 0.000 2.405 81 S HA 0.004 4.454 4.470 -0.033 0.000 0.291 81 S C 0.818 175.716 174.600 0.497 0.000 1.137 81 S CA -0.381 58.111 58.200 0.487 0.000 1.061 81 S CB 0.116 63.626 63.200 0.517 0.000 1.001 81 S HN 0.670 nan 8.310 nan 0.000 0.507 82 W N 7.685 129.099 121.300 0.191 0.000 2.302 82 W HA -0.083 4.557 4.660 -0.033 0.000 0.320 82 W C -1.364 175.126 176.519 -0.049 0.000 1.241 82 W CA 1.448 58.676 57.345 -0.194 0.000 1.264 82 W CB -1.741 27.480 29.460 -0.399 0.000 1.154 82 W HN 0.596 nan 8.180 nan 0.000 0.483 83 P HA -0.106 nan 4.420 nan 0.000 0.230 83 P C 1.438 178.844 177.300 0.177 0.000 1.158 83 P CA 1.476 64.657 63.100 0.136 0.000 0.769 83 P CB -0.300 31.442 31.700 0.069 0.000 0.807 84 R N -0.660 120.000 120.500 0.267 0.000 2.115 84 R HA 0.017 4.337 4.340 -0.033 0.000 0.226 84 R C 2.007 178.491 176.300 0.306 0.000 1.100 84 R CA 0.897 57.163 56.100 0.277 0.000 0.980 84 R CB -0.281 30.259 30.300 0.401 0.000 0.875 84 R HN 0.210 nan 8.270 nan 0.000 0.445 85 I N 0.107 120.894 120.570 0.362 0.000 2.628 85 I HA 0.015 4.166 4.170 -0.033 0.000 0.255 85 I C 0.701 176.972 176.117 0.258 0.000 1.119 85 I CA 0.905 62.414 61.300 0.349 0.000 1.448 85 I CB -0.137 38.130 38.000 0.446 0.000 1.133 85 I HN 0.012 nan 8.210 nan 0.000 0.438 86 L N 2.629 124.013 121.223 0.268 0.000 2.454 86 L HA 0.292 4.612 4.340 -0.033 0.000 0.258 86 L C -1.625 175.308 176.870 0.105 0.000 1.025 86 L CA -1.133 53.822 54.840 0.192 0.000 0.901 86 L CB 1.949 44.167 42.059 0.264 0.000 1.210 86 L HN -0.153 nan 8.230 nan 0.000 0.457 87 P HA -0.174 nan 4.420 nan 0.000 0.219 87 P C 0.574 177.846 177.300 -0.046 0.000 1.146 87 P CA 1.344 64.453 63.100 0.015 0.000 0.808 87 P CB 0.434 32.144 31.700 0.016 0.000 0.779 88 E N -1.389 118.774 120.200 -0.060 0.000 2.463 88 E HA 0.231 4.561 4.350 -0.033 0.000 0.193 88 E C 1.400 177.868 176.600 -0.219 0.000 1.041 88 E CA 0.319 56.644 56.400 -0.125 0.000 0.879 88 E CB -0.199 29.443 29.700 -0.097 0.000 0.997 88 E HN 0.195 nan 8.360 nan 0.000 0.478 89 G N 1.804 110.478 108.800 -0.210 0.000 2.550 89 G HA2 -0.360 3.580 3.960 -0.033 0.000 0.233 89 G HA3 -0.360 3.580 3.960 -0.033 0.000 0.233 89 G C 0.746 175.665 174.900 0.032 0.000 1.170 89 G CA 0.920 45.834 45.100 -0.310 0.000 0.693 89 G HN 0.453 nan 8.290 nan 0.000 0.512 90 T N -2.960 111.554 114.554 -0.067 0.000 2.887 90 T HA 0.838 5.168 4.350 -0.033 0.000 0.292 90 T C 1.249 175.958 174.700 0.014 0.000 1.087 90 T CA 0.871 62.987 62.100 0.027 0.000 1.009 90 T CB 1.936 70.785 68.868 -0.032 0.000 1.203 90 T HN 2.352 nan 8.240 nan 0.000 0.518 91 G N 1.778 110.602 108.800 0.040 0.000 2.742 91 G HA2 -0.174 3.766 3.960 -0.033 0.000 0.255 91 G HA3 -0.174 3.766 3.960 -0.033 0.000 0.255 91 G C -0.138 174.783 174.900 0.035 0.000 1.322 91 G CA 0.163 45.278 45.100 0.025 0.000 0.967 91 G HN 1.079 nan 8.290 nan 0.000 0.556 92 R N 1.174 121.690 120.500 0.027 0.000 2.421 92 R HA 0.488 4.808 4.340 -0.033 0.000 0.305 92 R C 0.267 176.599 176.300 0.054 0.000 1.039 92 R CA 0.306 56.426 56.100 0.033 0.000 1.003 92 R CB 0.294 30.608 30.300 0.023 0.000 0.959 92 R HN 0.720 nan 8.270 nan 0.000 0.427 93 V N 5.199 125.146 119.914 0.055 0.000 2.583 93 V HA 0.123 4.223 4.120 -0.033 0.000 0.287 93 V C 0.356 176.499 176.094 0.081 0.000 1.051 93 V CA -0.523 61.822 62.300 0.074 0.000 1.010 93 V CB 1.018 32.873 31.823 0.053 0.000 0.988 93 V HN 0.816 nan 8.190 nan 0.000 0.478 94 N N 3.264 122.031 118.700 0.111 0.000 2.500 94 N HA 0.142 4.862 4.740 -0.033 0.000 0.236 94 N C 0.793 176.381 175.510 0.130 0.000 1.022 94 N CA -0.281 52.837 53.050 0.113 0.000 0.935 94 N CB 1.306 39.867 38.487 0.124 0.000 1.147 94 N HN 0.635 nan 8.380 nan 0.000 0.512 95 Q N 3.438 123.299 119.800 0.101 0.000 2.152 95 Q HA -0.166 4.154 4.340 -0.033 0.000 0.206 95 Q C 0.849 176.927 176.000 0.131 0.000 0.985 95 Q CA 1.905 57.770 55.803 0.103 0.000 0.863 95 Q CB 0.111 28.894 28.738 0.075 0.000 0.904 95 Q HN 0.622 nan 8.270 nan 0.000 0.422 96 K N -1.345 119.130 120.400 0.125 0.000 2.288 96 K HA -0.006 4.294 4.320 -0.033 0.000 0.201 96 K C 1.849 178.563 176.600 0.189 0.000 1.048 96 K CA 0.799 57.167 56.287 0.135 0.000 0.956 96 K CB -0.133 32.434 32.500 0.112 0.000 0.746 96 K HN 0.383 nan 8.250 nan 0.000 0.461 97 G N 1.429 110.367 108.800 0.229 0.000 2.395 97 G HA2 -0.168 3.772 3.960 -0.033 0.000 0.214 97 G HA3 -0.168 3.772 3.960 -0.033 0.000 0.214 97 G C 1.473 176.643 174.900 0.450 0.000 1.177 97 G CA 0.147 45.449 45.100 0.336 0.000 0.794 97 G HN 0.060 nan 8.290 nan 0.000 0.532 98 L N 0.714 122.172 121.223 0.392 0.000 2.043 98 L HA -0.131 4.189 4.340 -0.033 0.000 0.212 98 L C 2.494 179.604 176.870 0.400 0.000 1.075 98 L CA 1.349 56.464 54.840 0.458 0.000 0.752 98 L CB -0.405 41.792 42.059 0.229 0.000 0.891 98 L HN 0.112 nan 8.230 nan 0.000 0.432 99 D N -0.437 120.103 120.400 0.234 0.000 2.117 99 D HA -0.212 4.408 4.640 -0.033 0.000 0.197 99 D C 1.865 178.174 176.300 0.015 0.000 0.987 99 D CA 1.112 55.185 54.000 0.122 0.000 0.829 99 D CB -0.242 40.612 40.800 0.090 0.000 0.961 99 D HN 0.211 nan 8.370 nan 0.000 0.460 100 F N 0.417 120.266 119.950 -0.168 0.000 2.102 100 F HA -0.232 4.275 4.527 -0.033 0.000 0.298 100 F C 1.881 177.339 175.800 -0.570 0.000 1.105 100 F CA 1.342 59.055 58.000 -0.478 0.000 1.239 100 F CB -0.480 38.200 39.000 -0.534 0.000 0.991 100 F HN -0.054 nan 8.300 nan 0.000 0.474 101 Y N 0.126 120.299 120.300 -0.211 0.000 2.286 101 Y HA -0.086 4.444 4.550 -0.034 0.000 0.293 101 Y C 2.458 178.078 175.900 -0.467 0.000 1.124 101 Y CA 1.121 58.953 58.100 -0.446 0.000 1.178 101 Y CB -1.194 37.078 38.460 -0.313 0.000 1.010 101 Y HN 0.044 nan 8.280 nan 0.000 0.536 102 N N 0.535 119.194 118.700 -0.069 0.000 2.104 102 N HA -0.174 4.546 4.740 -0.033 0.000 0.190 102 N C 1.816 177.238 175.510 -0.147 0.000 1.024 102 N CA 1.356 54.402 53.050 -0.007 0.000 0.853 102 N CB -0.298 38.296 38.487 0.178 0.000 1.008 102 N HN 0.379 nan 8.380 nan 0.000 0.424 103 R N 0.233 120.556 120.500 -0.295 0.000 2.120 103 R HA 0.014 4.334 4.340 -0.033 0.000 0.234 103 R C 2.226 178.227 176.300 -0.498 0.000 1.123 103 R CA 0.736 56.599 56.100 -0.395 0.000 0.975 103 R CB -0.243 29.703 30.300 -0.589 0.000 0.866 103 R HN 0.243 nan 8.270 nan 0.000 0.446 104 I N 0.494 120.652 120.570 -0.685 0.000 2.252 104 I HA -0.249 3.902 4.170 -0.033 0.000 0.245 104 I C 2.171 178.136 176.117 -0.254 0.000 1.102 104 I CA 1.265 62.254 61.300 -0.519 0.000 1.385 104 I CB -0.068 37.504 38.000 -0.714 0.000 1.064 104 I HN 0.087 nan 8.210 nan 0.000 0.414 105 I N 0.391 120.839 120.570 -0.203 0.000 2.226 105 I HA -0.296 3.854 4.170 -0.033 0.000 0.245 105 I C 1.980 178.091 176.117 -0.011 0.000 1.100 105 I CA 1.276 62.542 61.300 -0.057 0.000 1.374 105 I CB -0.407 37.556 38.000 -0.061 0.000 1.057 105 I HN 0.247 nan 8.210 nan 0.000 0.413 106 D N 0.374 120.758 120.400 -0.026 0.000 2.084 106 D HA -0.133 4.487 4.640 -0.033 0.000 0.196 106 D C 2.223 178.541 176.300 0.029 0.000 0.985 106 D CA 1.689 55.698 54.000 0.015 0.000 0.826 106 D CB -0.562 40.248 40.800 0.017 0.000 0.978 106 D HN 0.220 nan 8.370 nan 0.000 0.456 107 T N 1.711 116.285 114.554 0.034 0.000 2.665 107 T HA -0.159 4.171 4.350 -0.033 0.000 0.268 107 T C 2.264 176.992 174.700 0.047 0.000 1.035 107 T CA 0.867 63.007 62.100 0.068 0.000 1.151 107 T CB -0.490 68.473 68.868 0.159 0.000 0.862 107 T HN 0.109 nan 8.240 nan 0.000 0.438 108 L N -0.118 121.128 121.223 0.038 0.000 2.012 108 L HA -0.117 4.203 4.340 -0.033 0.000 0.210 108 L C 2.476 179.386 176.870 0.066 0.000 1.073 108 L CA 0.952 55.828 54.840 0.060 0.000 0.748 108 L CB -0.624 41.497 42.059 0.105 0.000 0.891 108 L HN 0.186 nan 8.230 nan 0.000 0.431 109 L N -0.249 121.011 121.223 0.061 0.000 1.994 109 L HA -0.230 4.090 4.340 -0.033 0.000 0.208 109 L C 2.517 179.417 176.870 0.049 0.000 1.071 109 L CA 1.704 56.580 54.840 0.059 0.000 0.745 109 L CB -0.687 41.406 42.059 0.056 0.000 0.892 109 L HN 0.209 nan 8.230 nan 0.000 0.431 110 E N -0.442 119.784 120.200 0.043 0.000 2.147 110 E HA -0.271 4.059 4.350 -0.033 0.000 0.199 110 E C 1.522 178.141 176.600 0.032 0.000 1.005 110 E CA 1.444 57.866 56.400 0.036 0.000 0.810 110 E CB -0.072 29.649 29.700 0.035 0.000 0.736 110 E HN 0.463 nan 8.360 nan 0.000 0.460 111 K N -0.792 119.628 120.400 0.034 0.000 2.387 111 K HA 0.135 4.435 4.320 -0.033 0.000 0.198 111 K C 0.733 177.355 176.600 0.036 0.000 1.022 111 K CA 0.443 56.746 56.287 0.028 0.000 1.128 111 K CB 1.037 33.548 32.500 0.018 0.000 0.853 111 K HN 0.190 nan 8.250 nan 0.000 0.523 112 G N 2.433 111.260 108.800 0.046 0.000 2.225 112 G HA2 -0.267 3.674 3.960 -0.033 0.000 0.267 112 G HA3 -0.267 3.674 3.960 -0.033 0.000 0.267 112 G C -0.012 174.929 174.900 0.069 0.000 1.024 112 G CA 0.084 45.217 45.100 0.054 0.000 0.784 112 G HN 0.307 nan 8.290 nan 0.000 0.507 113 I N 1.059 121.678 120.570 0.081 0.000 2.321 113 I HA 0.288 4.438 4.170 -0.033 0.000 0.291 113 I C 0.653 176.862 176.117 0.152 0.000 0.998 113 I CA -0.549 60.820 61.300 0.115 0.000 1.227 113 I CB 1.609 39.678 38.000 0.114 0.000 1.368 113 I HN -0.028 nan 8.210 nan 0.000 0.466 114 T N 8.288 122.948 114.554 0.176 0.000 2.737 114 T HA 0.209 4.539 4.350 -0.033 0.000 0.296 114 T C -2.337 172.537 174.700 0.290 0.000 0.922 114 T CA -0.975 61.246 62.100 0.201 0.000 1.079 114 T CB 0.339 69.335 68.868 0.213 0.000 0.892 114 T HN 0.350 nan 8.240 nan 0.000 0.514 115 P HA 0.289 nan 4.420 nan 0.000 0.281 115 P C -0.926 176.395 177.300 0.034 0.000 1.286 115 P CA -0.468 62.765 63.100 0.222 0.000 0.772 115 P CB 0.192 31.993 31.700 0.169 0.000 0.862 116 F N 3.155 122.994 119.950 -0.184 0.000 2.361 116 F HA 0.201 4.709 4.527 -0.032 0.000 0.364 116 F C 0.396 175.806 175.800 -0.651 0.000 1.120 116 F CA -0.638 57.130 58.000 -0.388 0.000 1.102 116 F CB 1.226 39.998 39.000 -0.379 0.000 1.183 116 F HN 0.030 nan 8.300 nan 0.000 0.476 117 V N 3.771 123.248 119.914 -0.729 0.000 2.364 117 V HA 0.227 4.327 4.120 -0.033 0.000 0.272 117 V C 0.127 175.981 176.094 -0.400 0.000 1.036 117 V CA -0.560 61.208 62.300 -0.886 0.000 0.880 117 V CB 1.273 32.413 31.823 -1.139 0.000 0.991 117 V HN 0.672 nan 8.190 nan 0.000 0.460 118 T N 7.036 121.405 114.554 -0.309 0.000 2.737 118 T HA 0.347 4.677 4.350 -0.033 0.000 0.296 118 T C 1.439 176.173 174.700 0.057 0.000 0.922 118 T CA -0.104 61.964 62.100 -0.054 0.000 1.079 118 T CB 0.736 69.610 68.868 0.011 0.000 0.892 118 T HN 0.419 nan 8.240 nan 0.000 0.514 119 I N 1.705 122.387 120.570 0.186 0.000 2.252 119 I HA -0.068 4.083 4.170 -0.033 0.000 0.245 119 I C 0.442 176.876 176.117 0.529 0.000 1.102 119 I CA 1.221 62.665 61.300 0.241 0.000 1.385 119 I CB 0.083 38.149 38.000 0.110 0.000 1.064 119 I HN 0.556 nan 8.210 nan 0.000 0.414 120 Y N 0.023 120.586 120.300 0.438 0.000 2.332 120 Y HA 0.334 4.865 4.550 -0.033 0.000 0.326 120 Y C -0.296 175.836 175.900 0.386 0.000 0.978 120 Y CA -0.983 57.447 58.100 0.550 0.000 1.205 120 Y CB 0.627 39.505 38.460 0.696 0.000 1.131 120 Y HN 0.026 nan 8.280 nan 0.000 0.462 121 H N 6.233 125.189 119.070 -0.190 0.000 2.591 121 H HA 0.217 4.753 4.556 -0.033 0.000 0.241 121 H C -0.806 174.257 175.328 -0.441 0.000 1.292 121 H CA -0.112 55.690 56.048 -0.410 0.000 1.022 121 H CB 0.065 29.659 29.762 -0.280 0.000 1.875 121 H HN 0.836 nan 8.280 nan 0.000 0.570 122 W N -0.328 120.422 121.300 -0.915 0.000 0.880 122 W HA -0.204 4.437 4.660 -0.032 0.000 0.231 122 W C -0.391 176.155 176.519 0.046 0.000 0.964 122 W CA 0.560 57.596 57.345 -0.515 0.000 0.361 122 W CB -2.057 27.204 29.460 -0.331 0.000 1.967 122 W HN 0.545 nan 8.180 nan 0.000 1.083 123 D N 1.663 122.245 120.400 0.303 0.000 2.713 123 D HA 0.401 5.021 4.640 -0.033 0.000 0.229 123 D C 0.302 176.898 176.300 0.493 0.000 1.136 123 D CA -0.237 54.036 54.000 0.455 0.000 1.010 123 D CB -0.353 40.694 40.800 0.412 0.000 1.084 123 D HN 0.094 nan 8.370 nan 0.000 0.495 124 L N 1.251 122.825 121.223 0.585 0.000 2.485 124 L HA 0.235 4.555 4.340 -0.033 0.000 0.275 124 L C -2.324 174.548 176.870 0.003 0.000 1.207 124 L CA -1.248 53.793 54.840 0.335 0.000 0.855 124 L CB 0.292 42.489 42.059 0.230 0.000 1.114 124 L HN 0.021 nan 8.230 nan 0.000 0.485 125 P HA -0.064 nan 4.420 nan 0.000 0.264 125 P C 0.102 177.287 177.300 -0.191 0.000 1.193 125 P CA 0.271 63.193 63.100 -0.295 0.000 0.763 125 P CB 0.240 31.577 31.700 -0.605 0.000 0.810 126 F N 4.872 124.717 119.950 -0.175 0.000 2.161 126 F HA -0.246 4.261 4.527 -0.033 0.000 0.300 126 F C 2.099 177.783 175.800 -0.193 0.000 1.089 126 F CA 2.011 59.927 58.000 -0.140 0.000 1.282 126 F CB -0.679 38.274 39.000 -0.077 0.000 1.010 126 F HN 0.364 nan 8.300 nan 0.000 0.485 127 A N 0.308 122.987 122.820 -0.235 0.000 1.986 127 A HA -0.180 4.120 4.320 -0.033 0.000 0.220 127 A C 2.252 179.536 177.584 -0.500 0.000 1.171 127 A CA 1.999 53.830 52.037 -0.343 0.000 0.640 127 A CB -1.078 17.758 19.000 -0.272 0.000 0.811 127 A HN 0.511 nan 8.150 nan 0.000 0.451 128 L N -1.682 119.194 121.223 -0.578 0.000 2.270 128 L HA -0.077 4.244 4.340 -0.033 0.000 0.210 128 L C 2.655 179.248 176.870 -0.462 0.000 1.104 128 L CA 0.946 55.364 54.840 -0.703 0.000 0.804 128 L CB -0.349 41.201 42.059 -0.847 0.000 0.937 128 L HN 0.368 nan 8.230 nan 0.000 0.450 129 Q N 1.080 120.620 119.800 -0.432 0.000 2.084 129 Q HA -0.165 4.155 4.340 -0.033 0.000 0.202 129 Q C 2.182 177.962 176.000 -0.366 0.000 0.978 129 Q CA 1.729 57.325 55.803 -0.346 0.000 0.844 129 Q CB -0.401 28.133 28.738 -0.341 0.000 0.898 129 Q HN 0.444 nan 8.270 nan 0.000 0.426 130 L N -0.046 120.854 121.223 -0.538 0.000 2.189 130 L HA -0.211 4.109 4.340 -0.033 0.000 0.214 130 L C 1.607 178.341 176.870 -0.227 0.000 1.097 130 L CA 1.478 56.080 54.840 -0.397 0.000 0.764 130 L CB -0.349 41.456 42.059 -0.424 0.000 0.900 130 L HN 0.143 nan 8.230 nan 0.000 0.436 131 K N -0.432 119.836 120.400 -0.220 0.000 2.446 131 K HA 0.221 4.522 4.320 -0.033 0.000 0.203 131 K C 1.136 177.779 176.600 0.071 0.000 1.027 131 K CA 0.497 56.746 56.287 -0.064 0.000 1.166 131 K CB 0.629 33.072 32.500 -0.095 0.000 0.869 131 K HN 0.358 nan 8.250 nan 0.000 0.504 132 G N 0.437 109.234 108.800 -0.005 0.000 2.232 132 G HA2 -0.280 3.660 3.960 -0.033 0.000 0.226 132 G HA3 -0.280 3.660 3.960 -0.033 0.000 0.226 132 G C 0.724 175.647 174.900 0.039 0.000 0.996 132 G CA -0.088 45.030 45.100 0.031 0.000 0.626 132 G HN 0.589 nan 8.290 nan 0.000 0.509 133 G N -0.182 108.642 108.800 0.040 0.000 2.622 133 G HA2 -0.366 3.574 3.960 -0.033 0.000 0.307 133 G HA3 -0.366 3.574 3.960 -0.033 0.000 0.307 133 G C 0.923 175.724 174.900 -0.164 0.000 1.226 133 G CA 1.236 46.280 45.100 -0.094 0.000 0.997 133 G HN 1.127 nan 8.290 nan 0.000 0.551 134 W N 1.499 122.814 121.300 0.024 0.000 2.611 134 W HA 0.367 5.008 4.660 -0.033 0.000 0.251 134 W C 2.859 179.277 176.519 -0.168 0.000 1.265 134 W CA 1.082 58.363 57.345 -0.107 0.000 1.295 134 W CB -0.190 29.163 29.460 -0.178 0.000 1.129 134 W HN 0.714 nan 8.180 nan 0.000 0.630 135 A N -0.104 122.723 122.820 0.012 0.000 2.119 135 A HA -0.076 4.224 4.320 -0.033 0.000 0.216 135 A C 1.053 178.627 177.584 -0.017 0.000 1.152 135 A CA 0.626 52.651 52.037 -0.019 0.000 0.708 135 A CB -0.417 18.581 19.000 -0.004 0.000 0.805 135 A HN 0.101 nan 8.150 nan 0.000 0.460 136 N N 0.002 118.667 118.700 -0.058 0.000 2.426 136 N HA 0.200 4.920 4.740 -0.033 0.000 0.275 136 N C 0.761 176.128 175.510 -0.238 0.000 1.019 136 N CA -0.344 52.629 53.050 -0.127 0.000 0.941 136 N CB 0.747 39.165 38.487 -0.115 0.000 1.123 136 N HN 0.237 nan 8.380 nan 0.000 0.486 137 R N 2.118 122.519 120.500 -0.165 0.000 2.139 137 R HA -0.143 4.177 4.340 -0.033 0.000 0.243 137 R C 0.882 176.993 176.300 -0.315 0.000 1.145 137 R CA 1.570 57.579 56.100 -0.152 0.000 0.976 137 R CB 0.142 30.399 30.300 -0.071 0.000 0.866 137 R HN 0.708 nan 8.270 nan 0.000 0.449 138 E N 0.393 120.286 120.200 -0.512 0.000 2.265 138 E HA -0.198 4.132 4.350 -0.033 0.000 0.196 138 E C 1.849 177.607 176.600 -1.405 0.000 0.996 138 E CA 0.649 56.558 56.400 -0.818 0.000 0.832 138 E CB -0.214 29.035 29.700 -0.752 0.000 0.756 138 E HN 0.373 nan 8.360 nan 0.000 0.491 139 I N 1.020 120.790 120.570 -1.334 0.000 2.399 139 I HA -0.301 3.849 4.170 -0.033 0.000 0.254 139 I C 2.211 178.167 176.117 -0.268 0.000 1.146 139 I CA 0.918 61.700 61.300 -0.864 0.000 1.412 139 I CB 0.023 37.699 38.000 -0.540 0.000 1.076 139 I HN 0.052 nan 8.210 nan 0.000 0.432 140 A N -0.264 122.425 122.820 -0.218 0.000 1.930 140 A HA -0.288 4.012 4.320 -0.033 0.000 0.217 140 A C 1.981 179.583 177.584 0.029 0.000 1.175 140 A CA 2.162 54.197 52.037 -0.003 0.000 0.627 140 A CB -0.749 18.239 19.000 -0.020 0.000 0.815 140 A HN 0.576 nan 8.150 nan 0.000 0.443 141 D N -1.626 118.716 120.400 -0.096 0.000 2.123 141 D HA -0.144 4.477 4.640 -0.033 0.000 0.200 141 D C 1.724 178.134 176.300 0.185 0.000 0.976 141 D CA 1.188 55.191 54.000 0.006 0.000 0.831 141 D CB -0.132 40.649 40.800 -0.032 0.000 0.974 141 D HN 0.553 nan 8.370 nan 0.000 0.469 142 W N 0.131 121.521 121.300 0.149 0.000 2.338 142 W HA -0.104 4.536 4.660 -0.033 0.000 0.304 142 W C 2.110 178.835 176.519 0.344 0.000 1.212 142 W CA 0.163 57.658 57.345 0.250 0.000 1.264 142 W CB -1.665 27.942 29.460 0.245 0.000 1.142 142 W HN 0.064 nan 8.180 nan 0.000 0.512 143 F N 1.097 121.255 119.950 0.347 0.000 2.163 143 F HA -0.004 4.502 4.527 -0.034 0.000 0.297 143 F C 2.397 178.174 175.800 -0.038 0.000 1.094 143 F CA 1.820 59.880 58.000 0.100 0.000 1.290 143 F CB -0.862 38.234 39.000 0.161 0.000 1.017 143 F HN -0.155 nan 8.300 nan 0.000 0.483 144 A N -0.021 122.816 122.820 0.028 0.000 1.883 144 A HA -0.284 4.016 4.320 -0.033 0.000 0.217 144 A C 2.275 179.763 177.584 -0.160 0.000 1.186 144 A CA 2.011 53.993 52.037 -0.092 0.000 0.624 144 A CB -1.092 17.916 19.000 0.013 0.000 0.822 144 A HN 0.564 nan 8.150 nan 0.000 0.444 145 E N -1.668 118.513 120.200 -0.032 0.000 2.047 145 E HA -0.245 4.085 4.350 -0.033 0.000 0.191 145 E C 1.925 178.463 176.600 -0.103 0.000 0.987 145 E CA 1.461 57.848 56.400 -0.022 0.000 0.799 145 E CB -0.413 29.347 29.700 0.099 0.000 0.752 145 E HN 0.654 nan 8.360 nan 0.000 0.449 146 Y N 1.783 121.900 120.300 -0.306 0.000 2.053 146 Y HA -0.247 4.283 4.550 -0.033 0.000 0.277 146 Y C 2.478 177.959 175.900 -0.697 0.000 1.159 146 Y CA 2.053 59.824 58.100 -0.548 0.000 1.125 146 Y CB -0.859 36.942 38.460 -1.099 0.000 0.969 146 Y HN 0.006 nan 8.280 nan 0.000 0.492 147 S N 0.567 115.570 115.700 -1.162 0.000 2.365 147 S HA -0.292 4.158 4.470 -0.033 0.000 0.225 147 S C 2.136 175.895 174.600 -1.402 0.000 1.039 147 S CA 1.686 58.984 58.200 -1.503 0.000 1.033 147 S CB -0.512 61.944 63.200 -1.240 0.000 0.887 147 S HN 0.524 nan 8.310 nan 0.000 0.447 148 R N 0.711 120.783 120.500 -0.714 0.000 2.091 148 R HA -0.104 4.217 4.340 -0.033 0.000 0.238 148 R C 2.103 178.184 176.300 -0.365 0.000 1.136 148 R CA 1.539 57.412 56.100 -0.378 0.000 0.959 148 R CB -0.467 29.723 30.300 -0.184 0.000 0.856 148 R HN 0.282 nan 8.270 nan 0.000 0.437 149 V N 1.433 121.128 119.914 -0.364 0.000 2.343 149 V HA -0.258 3.843 4.120 -0.033 0.000 0.247 149 V C 2.346 178.216 176.094 -0.373 0.000 1.051 149 V CA 1.729 63.865 62.300 -0.273 0.000 1.036 149 V CB -0.356 31.376 31.823 -0.152 0.000 0.654 149 V HN 0.358 nan 8.190 nan 0.000 0.451 150 L N -1.520 119.389 121.223 -0.523 0.000 2.093 150 L HA -0.117 4.203 4.340 -0.033 0.000 0.208 150 L C 2.479 179.229 176.870 -0.200 0.000 1.085 150 L CA 1.346 55.959 54.840 -0.379 0.000 0.755 150 L CB -0.642 41.206 42.059 -0.352 0.000 0.904 150 L HN 0.257 nan 8.230 nan 0.000 0.435 151 F N 0.675 120.379 119.950 -0.410 0.000 2.113 151 F HA -0.134 4.373 4.527 -0.033 0.000 0.297 151 F C 2.584 178.261 175.800 -0.205 0.000 1.103 151 F CA 0.819 58.571 58.000 -0.414 0.000 1.248 151 F CB -0.911 37.791 39.000 -0.497 0.000 0.999 151 F HN 0.095 nan 8.300 nan 0.000 0.475 152 E N -0.149 120.025 120.200 -0.043 0.000 2.153 152 E HA -0.167 4.163 4.350 -0.033 0.000 0.194 152 E C 1.779 178.332 176.600 -0.077 0.000 0.988 152 E CA 1.036 57.398 56.400 -0.063 0.000 0.811 152 E CB -0.214 29.434 29.700 -0.087 0.000 0.746 152 E HN 0.441 nan 8.360 nan 0.000 0.466 153 N N -0.623 117.960 118.700 -0.195 0.000 2.409 153 N HA -0.002 4.718 4.740 -0.033 0.000 0.174 153 N C 0.781 176.217 175.510 -0.124 0.000 1.037 153 N CA 0.732 53.599 53.050 -0.306 0.000 0.898 153 N CB 0.338 38.425 38.487 -0.667 0.000 1.010 153 N HN 0.107 nan 8.380 nan 0.000 0.445 154 F N -0.613 119.476 119.950 0.232 0.000 2.784 154 F HA 0.373 4.880 4.527 -0.032 0.000 0.323 154 F C 2.137 178.165 175.800 0.380 0.000 1.085 154 F CA -0.540 57.644 58.000 0.307 0.000 1.196 154 F CB -0.417 38.822 39.000 0.398 0.000 1.053 154 F HN -0.123 nan 8.300 nan 0.000 0.578 155 G N 0.413 109.524 108.800 0.518 0.000 2.650 155 G HA2 -0.162 3.778 3.960 -0.033 0.000 0.214 155 G HA3 -0.162 3.778 3.960 -0.033 0.000 0.214 155 G C 1.314 176.372 174.900 0.262 0.000 1.136 155 G CA 0.891 46.275 45.100 0.473 0.000 0.789 155 G HN 0.386 nan 8.290 nan 0.000 0.536 156 D N 0.398 120.915 120.400 0.196 0.000 2.310 156 D HA -0.051 4.569 4.640 -0.033 0.000 0.212 156 D C 2.060 178.439 176.300 0.131 0.000 0.965 156 D CA 0.550 54.624 54.000 0.125 0.000 0.879 156 D CB -0.075 40.785 40.800 0.101 0.000 0.921 156 D HN 0.364 nan 8.370 nan 0.000 0.510 157 R N -0.476 120.129 120.500 0.175 0.000 2.470 157 R HA 0.243 4.564 4.340 -0.033 0.000 0.210 157 R C 0.084 176.450 176.300 0.110 0.000 0.873 157 R CA -0.074 56.106 56.100 0.132 0.000 1.015 157 R CB 1.294 31.672 30.300 0.130 0.000 1.348 157 R HN -0.059 nan 8.270 nan 0.000 0.650 158 V N 2.592 122.596 119.914 0.151 0.000 2.432 158 V HA 0.193 4.293 4.120 -0.033 0.000 0.275 158 V C 0.501 176.672 176.094 0.129 0.000 1.043 158 V CA -0.030 62.248 62.300 -0.036 0.000 0.925 158 V CB 1.645 33.219 31.823 -0.414 0.000 0.985 158 V HN 0.137 nan 8.190 nan 0.000 0.466 159 K N 2.365 122.752 120.400 -0.021 0.000 2.440 159 K HA 0.302 4.602 4.320 -0.033 0.000 0.207 159 K C -0.086 176.540 176.600 0.042 0.000 1.112 159 K CA 0.027 56.399 56.287 0.143 0.000 1.036 159 K CB 0.602 33.148 32.500 0.077 0.000 0.935 159 K HN 0.534 nan 8.250 nan 0.000 0.564 160 N N 0.315 118.791 118.700 -0.374 0.000 2.442 160 N HA 0.223 4.943 4.740 -0.033 0.000 0.274 160 N C -1.273 173.816 175.510 -0.702 0.000 1.002 160 N CA -0.277 52.365 53.050 -0.680 0.000 0.910 160 N CB 1.094 38.652 38.487 -1.548 0.000 1.244 160 N HN -0.086 nan 8.380 nan 0.000 0.492 161 W N 2.072 123.195 121.300 -0.294 0.000 2.915 161 W HA 0.600 5.241 4.660 -0.032 0.000 0.337 161 W C -0.262 176.169 176.519 -0.146 0.000 1.102 161 W CA -0.540 56.687 57.345 -0.198 0.000 1.224 161 W CB 1.459 30.797 29.460 -0.205 0.000 1.416 161 W HN 0.187 nan 8.180 nan 0.000 0.503 162 I N 2.169 122.821 120.570 0.137 0.000 2.466 162 I HA 0.213 4.363 4.170 -0.033 0.000 0.289 162 I C 1.202 177.377 176.117 0.096 0.000 1.026 162 I CA -0.504 60.807 61.300 0.019 0.000 1.078 162 I CB 2.325 40.326 38.000 0.001 0.000 1.249 162 I HN 0.641 nan 8.210 nan 0.000 0.429 163 T N 4.269 118.870 114.554 0.079 0.000 2.668 163 T HA 0.145 4.475 4.350 -0.033 0.000 0.258 163 T C 0.557 175.433 174.700 0.295 0.000 1.051 163 T CA 0.793 63.058 62.100 0.276 0.000 1.155 163 T CB -0.031 69.060 68.868 0.372 0.000 0.864 163 T HN 0.344 nan 8.240 nan 0.000 0.413 164 L N 1.442 122.701 121.223 0.060 0.000 2.386 164 L HA 0.536 4.856 4.340 -0.033 0.000 0.271 164 L C -0.869 175.928 176.870 -0.120 0.000 0.993 164 L CA -1.078 53.772 54.840 0.016 0.000 0.819 164 L CB 1.929 43.880 42.059 -0.179 0.000 1.294 164 L HN 0.117 nan 8.230 nan 0.000 0.414 165 N N 2.212 120.867 118.700 -0.075 0.000 2.420 165 N HA 0.148 4.869 4.740 -0.033 0.000 0.249 165 N C -0.738 174.759 175.510 -0.021 0.000 1.033 165 N CA -0.071 52.842 53.050 -0.229 0.000 0.944 165 N CB 0.391 38.446 38.487 -0.721 0.000 1.113 165 N HN 0.572 nan 8.380 nan 0.000 0.502 166 E N 2.073 122.213 120.200 -0.101 0.000 2.291 166 E HA -0.172 4.158 4.350 -0.033 0.000 0.181 166 E C -1.782 174.772 176.600 -0.077 0.000 1.480 166 E CA 0.046 56.452 56.400 0.010 0.000 0.674 166 E CB -0.551 29.264 29.700 0.191 0.000 1.108 166 E HN 0.669 nan 8.360 nan 0.000 0.357 167 P HA -0.217 nan 4.420 nan 0.000 0.219 167 P C 1.276 178.466 177.300 -0.183 0.000 1.146 167 P CA 1.211 64.054 63.100 -0.429 0.000 0.808 167 P CB -0.058 31.163 31.700 -0.797 0.000 0.779 168 W N 1.033 122.247 121.300 -0.143 0.000 2.338 168 W HA -0.184 4.456 4.660 -0.033 0.000 0.304 168 W C 2.051 178.421 176.519 -0.248 0.000 1.212 168 W CA 1.433 58.760 57.345 -0.030 0.000 1.264 168 W CB -0.814 28.645 29.460 -0.002 0.000 1.142 168 W HN -0.296 nan 8.180 nan 0.000 0.512 169 V N -0.140 119.720 119.914 -0.092 0.000 2.323 169 V HA -0.289 3.811 4.120 -0.033 0.000 0.244 169 V C 2.142 177.833 176.094 -0.672 0.000 1.041 169 V CA 1.723 63.789 62.300 -0.391 0.000 1.025 169 V CB -1.204 30.466 31.823 -0.256 0.000 0.656 169 V HN 0.102 nan 8.190 nan 0.000 0.451 170 V N 0.513 120.044 119.914 -0.638 0.000 2.252 170 V HA -0.342 3.758 4.120 -0.033 0.000 0.249 170 V C 2.699 178.569 176.094 -0.375 0.000 1.056 170 V CA 2.472 64.425 62.300 -0.579 0.000 1.022 170 V CB -1.233 30.288 31.823 -0.504 0.000 0.641 170 V HN 0.572 nan 8.190 nan 0.000 0.445 171 A N -0.186 122.381 122.820 -0.421 0.000 1.841 171 A HA -0.126 4.174 4.320 -0.033 0.000 0.214 171 A C 2.127 179.406 177.584 -0.509 0.000 1.195 171 A CA 1.970 53.770 52.037 -0.394 0.000 0.611 171 A CB -0.459 18.271 19.000 -0.451 0.000 0.835 171 A HN 0.409 nan 8.150 nan 0.000 0.443 172 I N -0.299 119.723 120.570 -0.914 0.000 2.339 172 I HA -0.082 4.068 4.170 -0.033 0.000 0.245 172 I C 2.432 177.886 176.117 -1.105 0.000 1.096 172 I CA 1.001 61.606 61.300 -1.158 0.000 1.408 172 I CB -1.166 35.741 38.000 -1.823 0.000 1.092 172 I HN 0.126 nan 8.210 nan 0.000 0.423 173 V N 1.156 120.475 119.914 -0.991 0.000 2.548 173 V HA -0.049 4.051 4.120 -0.033 0.000 0.249 173 V C 2.535 178.333 176.094 -0.494 0.000 1.055 173 V CA 1.752 63.655 62.300 -0.663 0.000 1.065 173 V CB -1.211 30.205 31.823 -0.679 0.000 0.681 173 V HN 0.483 nan 8.190 nan 0.000 0.462 174 G N -1.143 107.353 108.800 -0.506 0.000 2.494 174 G HA2 -0.112 3.828 3.960 -0.033 0.000 0.216 174 G HA3 -0.112 3.828 3.960 -0.033 0.000 0.216 174 G C 1.139 175.672 174.900 -0.610 0.000 1.140 174 G CA 0.525 45.302 45.100 -0.538 0.000 0.801 174 G HN 0.664 nan 8.290 nan 0.000 0.536 175 H N -2.081 116.790 119.070 -0.331 0.000 3.360 175 H HA 0.344 4.880 4.556 -0.033 0.000 0.262 175 H C 1.501 176.684 175.328 -0.241 0.000 1.149 175 H CA -0.293 55.612 56.048 -0.238 0.000 1.181 175 H CB 0.821 30.462 29.762 -0.202 0.000 1.564 175 H HN 0.230 nan 8.280 nan 0.000 0.565 176 L N -0.859 120.210 121.223 -0.256 0.000 2.433 176 L HA 0.132 4.452 4.340 -0.033 0.000 0.200 176 L C 0.996 177.829 176.870 -0.062 0.000 1.059 176 L CA 1.206 55.910 54.840 -0.226 0.000 0.835 176 L CB -0.249 41.580 42.059 -0.384 0.000 1.076 176 L HN 0.055 nan 8.230 nan 0.000 0.481 177 Y N 0.727 120.948 120.300 -0.131 0.000 2.420 177 Y HA 0.385 4.915 4.550 -0.033 0.000 0.292 177 Y C 2.029 177.890 175.900 -0.065 0.000 1.119 177 Y CA 0.039 58.088 58.100 -0.085 0.000 1.229 177 Y CB -0.954 37.443 38.460 -0.106 0.000 1.026 177 Y HN 0.300 nan 8.280 nan 0.000 0.554 178 G N -0.398 108.419 108.800 0.028 0.000 2.155 178 G HA2 -0.296 3.644 3.960 -0.033 0.000 0.257 178 G HA3 -0.296 3.644 3.960 -0.033 0.000 0.257 178 G C 1.065 176.020 174.900 0.092 0.000 0.983 178 G CA 0.612 45.718 45.100 0.009 0.000 0.676 178 G HN 0.295 nan 8.290 nan 0.000 0.528 179 V N -0.427 119.538 119.914 0.085 0.000 2.951 179 V HA 0.143 4.243 4.120 -0.033 0.000 0.255 179 V C 1.267 177.559 176.094 0.330 0.000 1.088 179 V CA 1.534 63.961 62.300 0.211 0.000 1.109 179 V CB -0.223 31.675 31.823 0.125 0.000 0.724 179 V HN 0.655 nan 8.190 nan 0.000 0.471 180 H N -1.336 117.581 119.070 -0.254 0.000 2.731 180 H HA 0.646 5.182 4.556 -0.033 0.000 0.368 180 H C 0.218 174.653 175.328 -1.488 0.000 1.168 180 H CA -0.654 55.018 56.048 -0.627 0.000 1.181 180 H CB 1.684 31.247 29.762 -0.331 0.000 1.743 180 H HN 0.312 nan 8.280 nan 0.000 0.547 181 A N 2.489 123.969 122.820 -2.233 0.000 2.561 181 A HA 0.014 4.314 4.320 -0.033 0.000 0.234 181 A C -1.608 175.460 177.584 -0.860 0.000 1.055 181 A CA -0.784 50.215 52.037 -1.730 0.000 0.756 181 A CB -0.154 17.886 19.000 -1.600 0.000 0.986 181 A HN 0.596 nan 8.150 nan 0.000 0.505 182 P HA 0.117 nan 4.420 nan 0.000 0.253 182 P C 0.739 177.839 177.300 -0.333 0.000 1.260 182 P CA 0.943 63.770 63.100 -0.454 0.000 0.800 182 P CB -0.020 31.529 31.700 -0.252 0.000 1.162 183 G N 0.077 108.602 108.800 -0.459 0.000 2.182 183 G HA2 -0.254 3.687 3.960 -0.033 0.000 0.248 183 G HA3 -0.254 3.687 3.960 -0.033 0.000 0.248 183 G C -0.017 174.858 174.900 -0.040 0.000 1.042 183 G CA -0.163 44.887 45.100 -0.083 0.000 0.775 183 G HN 0.263 nan 8.290 nan 0.000 0.501 184 M N -0.719 118.795 119.600 -0.143 0.000 2.444 184 M HA 0.555 5.015 4.480 -0.033 0.000 0.319 184 M C 0.886 177.164 176.300 -0.038 0.000 1.183 184 M CA -0.336 54.927 55.300 -0.062 0.000 1.032 184 M CB 1.371 33.947 32.600 -0.040 0.000 1.569 184 M HN 0.092 nan 8.290 nan 0.000 0.468 185 R N 1.645 122.146 120.500 0.001 0.000 2.513 185 R HA 0.277 4.597 4.340 -0.033 0.000 0.283 185 R C -1.519 174.790 176.300 0.014 0.000 1.535 185 R CA -0.350 55.757 56.100 0.012 0.000 1.315 185 R CB 0.611 30.933 30.300 0.036 0.000 1.163 185 R HN 0.542 nan 8.270 nan 0.000 0.573 186 D N 2.803 123.207 120.400 0.006 0.000 2.764 186 D HA 0.078 4.698 4.640 -0.033 0.000 0.227 186 D C 0.163 176.459 176.300 -0.006 0.000 1.347 186 D CA -0.473 53.540 54.000 0.022 0.000 0.953 186 D CB 1.640 42.464 40.800 0.040 0.000 1.476 186 D HN 0.356 nan 8.370 nan 0.000 0.585 187 I N 3.578 124.118 120.570 -0.050 0.000 2.546 187 I HA -0.172 3.978 4.170 -0.033 0.000 0.255 187 I C 0.960 176.968 176.117 -0.180 0.000 1.163 187 I CA 0.791 61.954 61.300 -0.229 0.000 1.457 187 I CB 0.170 37.817 38.000 -0.589 0.000 1.092 187 I HN 0.393 nan 8.210 nan 0.000 0.434 188 Y N -0.387 119.822 120.300 -0.152 0.000 2.220 188 Y HA -0.149 4.381 4.550 -0.033 0.000 0.291 188 Y C 2.443 178.341 175.900 -0.003 0.000 1.129 188 Y CA 1.314 59.403 58.100 -0.018 0.000 1.161 188 Y CB -0.891 37.573 38.460 0.007 0.000 0.997 188 Y HN -0.081 nan 8.280 nan 0.000 0.522 189 V N -0.058 119.929 119.914 0.121 0.000 2.295 189 V HA -0.350 3.750 4.120 -0.033 0.000 0.246 189 V C 2.540 178.580 176.094 -0.090 0.000 1.049 189 V CA 1.760 64.074 62.300 0.024 0.000 1.024 189 V CB -1.396 30.448 31.823 0.034 0.000 0.648 189 V HN 0.463 nan 8.190 nan 0.000 0.447 190 A N -0.460 122.288 122.820 -0.121 0.000 1.892 190 A HA -0.240 4.060 4.320 -0.033 0.000 0.218 190 A C 2.029 179.387 177.584 -0.377 0.000 1.188 190 A CA 2.180 54.040 52.037 -0.295 0.000 0.631 190 A CB -0.776 18.006 19.000 -0.363 0.000 0.822 190 A HN 0.498 nan 8.150 nan 0.000 0.447 191 F N -0.604 119.244 119.950 -0.171 0.000 2.325 191 F HA 0.006 4.513 4.527 -0.033 0.000 0.299 191 F C 2.517 178.256 175.800 -0.102 0.000 1.090 191 F CA 1.238 59.141 58.000 -0.162 0.000 1.392 191 F CB -0.147 38.731 39.000 -0.204 0.000 1.053 191 F HN 0.093 nan 8.300 nan 0.000 0.521 192 R N -0.102 120.440 120.500 0.070 0.000 2.092 192 R HA -0.078 4.242 4.340 -0.033 0.000 0.231 192 R C 2.455 178.785 176.300 0.049 0.000 1.119 192 R CA 1.054 57.202 56.100 0.080 0.000 0.970 192 R CB -0.637 29.703 30.300 0.066 0.000 0.864 192 R HN 0.246 nan 8.270 nan 0.000 0.440 193 A N 0.700 123.465 122.820 -0.092 0.000 1.908 193 A HA -0.136 4.164 4.320 -0.033 0.000 0.218 193 A C 2.317 179.848 177.584 -0.088 0.000 1.181 193 A CA 1.457 53.408 52.037 -0.144 0.000 0.627 193 A CB -0.635 18.087 19.000 -0.464 0.000 0.818 193 A HN 0.114 nan 8.150 nan 0.000 0.445 194 V N -0.522 119.332 119.914 -0.100 0.000 2.282 194 V HA -0.335 3.765 4.120 -0.033 0.000 0.249 194 V C 2.495 178.713 176.094 0.205 0.000 1.057 194 V CA 2.705 65.026 62.300 0.036 0.000 1.032 194 V CB -0.978 30.788 31.823 -0.095 0.000 0.645 194 V HN 0.827 nan 8.190 nan 0.000 0.447 195 H N 0.517 119.663 119.070 0.128 0.000 2.357 195 H HA -0.082 4.455 4.556 -0.033 0.000 0.301 195 H C 2.235 177.664 175.328 0.169 0.000 1.082 195 H CA 1.898 58.077 56.048 0.219 0.000 1.342 195 H CB -0.074 29.814 29.762 0.210 0.000 1.389 195 H HN 0.347 nan 8.280 nan 0.000 0.511 196 N N 0.101 118.881 118.700 0.133 0.000 2.244 196 N HA -0.105 4.615 4.740 -0.033 0.000 0.183 196 N C 2.017 177.598 175.510 0.118 0.000 1.016 196 N CA 0.788 53.900 53.050 0.103 0.000 0.866 196 N CB -0.202 38.377 38.487 0.153 0.000 0.980 196 N HN 0.362 nan 8.380 nan 0.000 0.430 197 L N 0.566 121.811 121.223 0.036 0.000 2.017 197 L HA -0.123 4.197 4.340 -0.033 0.000 0.208 197 L C 2.253 179.101 176.870 -0.037 0.000 1.073 197 L CA 0.900 55.638 54.840 -0.169 0.000 0.745 197 L CB -0.391 41.451 42.059 -0.362 0.000 0.894 197 L HN 0.120 nan 8.230 nan 0.000 0.432 198 L N -0.852 120.409 121.223 0.063 0.000 2.046 198 L HA -0.214 4.107 4.340 -0.033 0.000 0.208 198 L C 2.856 179.765 176.870 0.065 0.000 1.077 198 L CA 1.299 56.202 54.840 0.104 0.000 0.747 198 L CB -0.400 41.708 42.059 0.081 0.000 0.896 198 L HN 0.199 nan 8.230 nan 0.000 0.432 199 R N -0.315 120.161 120.500 -0.040 0.000 2.081 199 R HA -0.147 4.173 4.340 -0.033 0.000 0.235 199 R C 2.391 178.720 176.300 0.048 0.000 1.131 199 R CA 1.386 57.469 56.100 -0.030 0.000 0.960 199 R CB -0.517 29.741 30.300 -0.070 0.000 0.856 199 R HN 0.356 nan 8.270 nan 0.000 0.436 200 A N 0.618 123.494 122.820 0.094 0.000 1.898 200 A HA -0.224 4.076 4.320 -0.033 0.000 0.216 200 A C 1.964 179.694 177.584 0.244 0.000 1.181 200 A CA 1.782 53.928 52.037 0.182 0.000 0.620 200 A CB -0.747 18.361 19.000 0.181 0.000 0.819 200 A HN 0.505 nan 8.150 nan 0.000 0.442 201 H N 0.267 119.359 119.070 0.035 0.000 2.319 201 H HA -0.054 4.482 4.556 -0.033 0.000 0.297 201 H C 2.015 177.393 175.328 0.084 0.000 1.097 201 H CA 2.381 58.469 56.048 0.067 0.000 1.285 201 H CB -0.340 29.398 29.762 -0.040 0.000 1.368 201 H HN 0.356 nan 8.280 nan 0.000 0.495 202 A N 1.087 123.762 122.820 -0.241 0.000 1.930 202 A HA -0.096 4.204 4.320 -0.033 0.000 0.217 202 A C 2.433 179.933 177.584 -0.139 0.000 1.175 202 A CA 1.201 53.073 52.037 -0.274 0.000 0.627 202 A CB -0.349 18.601 19.000 -0.083 0.000 0.815 202 A HN 0.365 nan 8.150 nan 0.000 0.443 203 R N -0.271 120.211 120.500 -0.030 0.000 2.081 203 R HA -0.108 4.212 4.340 -0.033 0.000 0.235 203 R C 2.404 178.714 176.300 0.017 0.000 1.131 203 R CA 1.433 57.539 56.100 0.011 0.000 0.960 203 R CB -0.951 29.382 30.300 0.055 0.000 0.856 203 R HN 0.535 nan 8.270 nan 0.000 0.436 204 A N 0.492 123.343 122.820 0.052 0.000 1.898 204 A HA -0.090 4.211 4.320 -0.033 0.000 0.216 204 A C 2.467 180.098 177.584 0.078 0.000 1.181 204 A CA 1.380 53.447 52.037 0.050 0.000 0.620 204 A CB -0.526 18.523 19.000 0.081 0.000 0.819 204 A HN 0.101 nan 8.150 nan 0.000 0.442 205 V N 0.329 120.191 119.914 -0.086 0.000 2.343 205 V HA -0.254 3.846 4.120 -0.033 0.000 0.247 205 V C 2.705 178.787 176.094 -0.020 0.000 1.051 205 V CA 2.338 64.569 62.300 -0.115 0.000 1.036 205 V CB -0.905 30.755 31.823 -0.271 0.000 0.654 205 V HN 0.658 nan 8.190 nan 0.000 0.451 206 K N -0.283 120.092 120.400 -0.041 0.000 2.063 206 K HA -0.163 4.137 4.320 -0.033 0.000 0.208 206 K C 2.064 178.659 176.600 -0.008 0.000 1.048 206 K CA 1.829 58.102 56.287 -0.025 0.000 0.928 206 K CB -0.695 31.787 32.500 -0.030 0.000 0.713 206 K HN 0.437 nan 8.250 nan 0.000 0.442 207 V N 0.146 120.076 119.914 0.027 0.000 2.427 207 V HA -0.071 4.029 4.120 -0.033 0.000 0.248 207 V C 2.109 178.214 176.094 0.017 0.000 1.051 207 V CA 2.158 64.486 62.300 0.047 0.000 1.048 207 V CB -0.758 31.116 31.823 0.086 0.000 0.666 207 V HN 0.581 nan 8.190 nan 0.000 0.456 208 F N 1.240 121.064 119.950 -0.209 0.000 2.171 208 F HA -0.153 4.354 4.527 -0.033 0.000 0.300 208 F C 2.503 178.034 175.800 -0.449 0.000 1.090 208 F CA 1.468 59.043 58.000 -0.708 0.000 1.293 208 F CB -0.118 38.362 39.000 -0.867 0.000 1.013 208 F HN -0.006 nan 8.300 nan 0.000 0.486 209 R N 0.829 121.226 120.500 -0.171 0.000 2.148 209 R HA -0.090 4.230 4.340 -0.033 0.000 0.227 209 R C 1.870 178.036 176.300 -0.224 0.000 1.103 209 R CA 1.421 57.411 56.100 -0.184 0.000 0.983 209 R CB -0.962 29.301 30.300 -0.062 0.000 0.874 209 R HN 0.488 nan 8.270 nan 0.000 0.451 210 E N -0.298 119.788 120.200 -0.190 0.000 2.285 210 E HA -0.068 4.262 4.350 -0.033 0.000 0.194 210 E C 1.342 177.819 176.600 -0.204 0.000 0.997 210 E CA 1.493 57.799 56.400 -0.156 0.000 0.845 210 E CB 0.163 29.805 29.700 -0.097 0.000 0.782 210 E HN 0.454 nan 8.360 nan 0.000 0.491 211 T N -2.928 111.431 114.554 -0.325 0.000 2.989 211 T HA 0.171 4.501 4.350 -0.033 0.000 0.250 211 T C 0.556 175.000 174.700 -0.427 0.000 0.981 211 T CA -0.324 61.592 62.100 -0.306 0.000 0.980 211 T CB 0.329 69.082 68.868 -0.192 0.000 1.133 211 T HN -0.122 nan 8.240 nan 0.000 0.489 212 V N 2.038 121.490 119.914 -0.770 0.000 2.448 212 V HA 0.741 4.841 4.120 -0.033 0.000 0.295 212 V C 1.378 177.131 176.094 -0.568 0.000 1.025 212 V CA -0.460 61.397 62.300 -0.738 0.000 0.859 212 V CB 0.965 32.118 31.823 -1.116 0.000 0.988 212 V HN 0.537 nan 8.190 nan 0.000 0.431 213 K N 2.331 122.560 120.400 -0.285 0.000 1.973 213 K HA -0.011 4.289 4.320 -0.033 0.000 0.210 213 K C 1.260 177.789 176.600 -0.118 0.000 1.045 213 K CA 1.766 57.950 56.287 -0.172 0.000 0.937 213 K CB -0.996 nan 32.500 nan 0.000 0.721 213 K HN 0.959 nan 8.250 nan 0.000 0.438 214 D N 0.618 120.983 120.400 -0.058 0.000 2.755 214 D HA 0.475 5.095 4.640 -0.033 0.000 0.257 214 D C 0.555 176.893 176.300 0.064 0.000 1.291 214 D CA 0.165 54.169 54.000 0.005 0.000 0.836 214 D CB -0.073 nan 40.800 nan 0.000 1.059 214 D HN 0.757 nan 8.370 nan 0.000 0.486 215 G N -0.513 108.328 108.800 0.067 0.000 2.448 215 G HA2 0.585 4.525 3.960 -0.033 0.000 0.285 215 G HA3 0.585 4.525 3.960 -0.033 0.000 0.285 215 G C 0.148 175.324 174.900 0.461 0.000 1.176 215 G CA 0.248 45.557 45.100 0.347 0.000 0.852 215 G HN 0.754 nan 8.290 nan 0.000 0.530 216 K N 0.388 121.017 120.400 0.381 0.000 2.207 216 K HA 0.765 5.065 4.320 -0.033 0.000 0.255 216 K C -0.861 175.768 176.600 0.049 0.000 0.941 216 K CA -0.812 55.626 56.287 0.251 0.000 0.825 216 K CB 1.907 34.532 32.500 0.209 0.000 1.119 216 K HN 0.707 nan 8.250 nan 0.000 0.430 217 I N 1.242 121.704 120.570 -0.180 0.000 2.582 217 I HA 0.760 4.910 4.170 -0.033 0.000 0.292 217 I C 0.224 175.995 176.117 -0.577 0.000 1.066 217 I CA -0.407 60.590 61.300 -0.505 0.000 1.053 217 I CB 2.240 39.513 38.000 -1.211 0.000 1.241 217 I HN 0.841 nan 8.210 nan 0.000 0.421 218 G N 6.472 114.681 108.800 -0.986 0.000 2.975 218 G HA2 0.697 4.638 3.960 -0.033 0.000 0.291 218 G HA3 0.697 4.638 3.960 -0.033 0.000 0.291 218 G C -1.896 172.594 174.900 -0.685 0.000 1.334 218 G CA -0.608 43.685 45.100 -1.345 0.000 0.843 218 G HN 0.679 nan 8.290 nan 0.000 0.548 219 I N -1.037 119.138 120.570 -0.658 0.000 2.918 219 I HA 0.638 4.788 4.170 -0.033 0.000 0.301 219 I C -1.547 174.075 176.117 -0.825 0.000 1.312 219 I CA -0.930 59.995 61.300 -0.625 0.000 1.007 219 I CB 2.297 39.866 38.000 -0.718 0.000 1.281 219 I HN 0.363 nan 8.210 nan 0.000 0.440 220 V N 6.473 125.875 119.914 -0.853 0.000 2.540 220 V HA 0.545 4.645 4.120 -0.033 0.000 0.302 220 V C -1.038 174.574 176.094 -0.804 0.000 1.035 220 V CA -0.334 61.571 62.300 -0.660 0.000 0.873 220 V CB 1.618 33.263 31.823 -0.298 0.000 0.992 220 V HN 0.451 nan 8.190 nan 0.000 0.428 221 F N 3.704 123.652 119.950 -0.003 0.000 2.532 221 F HA 0.505 5.012 4.527 -0.033 0.000 0.321 221 F C 0.550 176.407 175.800 0.095 0.000 1.089 221 F CA -1.285 56.728 58.000 0.022 0.000 0.926 221 F CB 1.429 40.498 39.000 0.116 0.000 1.168 221 F HN 0.556 nan 8.300 nan 0.000 0.459 222 N N 2.527 121.391 118.700 0.272 0.000 2.525 222 N HA 0.251 4.972 4.740 -0.033 0.000 0.271 222 N C -1.207 174.419 175.510 0.193 0.000 1.194 222 N CA -0.251 52.914 53.050 0.192 0.000 0.964 222 N CB 1.022 39.569 38.487 0.101 0.000 1.126 222 N HN 0.648 nan 8.380 nan 0.000 0.452 223 N N -0.353 118.479 118.700 0.220 0.000 2.308 223 N HA 0.411 5.131 4.740 -0.033 0.000 0.283 223 N C -0.961 174.680 175.510 0.219 0.000 1.105 223 N CA -0.700 52.518 53.050 0.279 0.000 0.840 223 N CB 2.380 41.158 38.487 0.484 0.000 1.633 223 N HN 0.744 nan 8.380 nan 0.000 0.476 224 G N 0.040 108.899 108.800 0.098 0.000 2.498 224 G HA2 0.404 4.345 3.960 -0.033 0.000 0.312 224 G HA3 0.404 4.345 3.960 -0.033 0.000 0.312 224 G C -1.794 172.993 174.900 -0.188 0.000 1.230 224 G CA -0.284 44.717 45.100 -0.164 0.000 0.968 224 G HN 0.426 nan 8.290 nan 0.000 0.481 225 Y N 1.657 121.843 120.300 -0.190 0.000 2.425 225 Y HA 0.619 5.150 4.550 -0.032 0.000 0.347 225 Y C -1.135 174.463 175.900 -0.504 0.000 0.976 225 Y CA -2.188 55.743 58.100 -0.282 0.000 1.190 225 Y CB 0.102 38.541 38.460 -0.035 0.000 1.136 225 Y HN 0.245 nan 8.280 nan 0.000 0.517 226 F N 4.517 124.266 119.950 -0.334 0.000 2.410 226 F HA 0.453 4.961 4.527 -0.032 0.000 0.349 226 F C 0.156 175.593 175.800 -0.606 0.000 1.117 226 F CA -0.651 57.161 58.000 -0.313 0.000 1.104 226 F CB 1.042 39.992 39.000 -0.084 0.000 1.122 226 F HN 0.394 nan 8.300 nan 0.000 0.483 227 E N 4.301 124.319 120.200 -0.304 0.000 2.256 227 E HA 0.382 4.712 4.350 -0.033 0.000 0.267 227 E C -2.645 173.908 176.600 -0.079 0.000 0.892 227 E CA -2.362 53.864 56.400 -0.289 0.000 0.775 227 E CB 2.163 31.650 29.700 -0.355 0.000 1.207 227 E HN 0.211 nan 8.360 nan 0.000 0.420 228 P HA 0.042 nan 4.420 nan 0.000 0.275 228 P C -0.225 177.080 177.300 0.009 0.000 1.228 228 P CA 0.037 63.135 63.100 -0.002 0.000 0.786 228 P CB 1.231 32.934 31.700 0.005 0.000 0.927 229 A N 2.355 125.191 122.820 0.026 0.000 2.014 229 A HA 0.052 4.352 4.320 -0.033 0.000 0.218 229 A C 1.212 178.814 177.584 0.030 0.000 1.163 229 A CA 1.688 53.745 52.037 0.034 0.000 0.652 229 A CB -0.629 18.396 19.000 0.041 0.000 0.808 229 A HN 0.747 nan 8.150 nan 0.000 0.449 230 S N -2.833 112.883 115.700 0.028 0.000 2.840 230 S HA 0.417 4.867 4.470 -0.033 0.000 0.307 230 S C -0.120 174.493 174.600 0.021 0.000 1.180 230 S CA 0.245 58.461 58.200 0.026 0.000 0.846 230 S CB 1.115 64.332 63.200 0.028 0.000 1.233 230 S HN -0.021 nan 8.310 nan 0.000 0.548 231 E N -0.125 120.087 120.200 0.019 0.000 2.476 231 E HA 0.327 4.657 4.350 -0.033 0.000 0.196 231 E C 0.716 177.322 176.600 0.009 0.000 1.029 231 E CA 0.407 56.817 56.400 0.016 0.000 0.896 231 E CB -0.214 29.497 29.700 0.018 0.000 1.012 231 E HN 0.907 nan 8.360 nan 0.000 0.475 232 K N 1.784 122.189 120.400 0.008 0.000 2.527 232 K HA -0.077 4.223 4.320 -0.033 0.000 0.278 232 K C 1.142 177.730 176.600 -0.019 0.000 0.981 232 K CA 0.740 57.025 56.287 -0.005 0.000 1.009 232 K CB -0.432 32.070 32.500 0.003 0.000 0.895 232 K HN 0.599 nan 8.250 nan 0.000 0.493 233 E N 1.181 121.357 120.200 -0.040 0.000 2.070 233 E HA -0.321 4.009 4.350 -0.033 0.000 0.197 233 E C 1.607 178.158 176.600 -0.082 0.000 1.004 233 E CA 1.652 58.020 56.400 -0.053 0.000 0.805 233 E CB -0.110 29.551 29.700 -0.064 0.000 0.744 233 E HN 0.829 nan 8.360 nan 0.000 0.451 234 E N 1.390 121.500 120.200 -0.149 0.000 2.171 234 E HA -0.257 4.074 4.350 -0.033 0.000 0.197 234 E C 1.212 177.771 176.600 -0.069 0.000 0.997 234 E CA 1.718 57.967 56.400 -0.253 0.000 0.810 234 E CB -0.288 29.080 29.700 -0.553 0.000 0.738 234 E HN 0.327 nan 8.360 nan 0.000 0.467 235 D N 1.049 121.449 120.400 0.000 0.000 2.123 235 D HA 0.010 4.630 4.640 -0.033 0.000 0.200 235 D C 2.187 178.502 176.300 0.025 0.000 0.976 235 D CA 0.821 54.847 54.000 0.043 0.000 0.831 235 D CB -0.216 40.609 40.800 0.042 0.000 0.974 235 D HN 0.269 nan 8.370 nan 0.000 0.469 236 I N 0.818 121.395 120.570 0.012 0.000 2.226 236 I HA -0.211 3.939 4.170 -0.033 0.000 0.245 236 I C 2.275 178.411 176.117 0.032 0.000 1.100 236 I CA 0.987 62.300 61.300 0.022 0.000 1.374 236 I CB -0.128 37.884 38.000 0.020 0.000 1.057 236 I HN -0.064 nan 8.210 nan 0.000 0.413 237 R N 0.957 121.464 120.500 0.012 0.000 2.148 237 R HA -0.055 4.266 4.340 -0.033 0.000 0.227 237 R C 2.357 178.693 176.300 0.059 0.000 1.103 237 R CA 1.301 57.415 56.100 0.024 0.000 0.983 237 R CB -0.525 29.759 30.300 -0.027 0.000 0.874 237 R HN 0.365 nan 8.270 nan 0.000 0.451 238 A N 1.131 123.981 122.820 0.051 0.000 1.898 238 A HA -0.077 4.224 4.320 -0.033 0.000 0.216 238 A C 2.420 180.026 177.584 0.037 0.000 1.181 238 A CA 1.091 53.162 52.037 0.057 0.000 0.620 238 A CB -0.465 18.563 19.000 0.047 0.000 0.819 238 A HN 0.084 nan 8.150 nan 0.000 0.442 239 V N -0.159 119.772 119.914 0.027 0.000 2.287 239 V HA -0.283 3.818 4.120 -0.033 0.000 0.248 239 V C 2.651 178.792 176.094 0.077 0.000 1.053 239 V CA 2.441 64.757 62.300 0.028 0.000 1.027 239 V CB -0.754 31.096 31.823 0.044 0.000 0.646 239 V HN 0.622 nan 8.190 nan 0.000 0.447 240 R N -0.788 119.779 120.500 0.112 0.000 2.091 240 R HA -0.205 4.115 4.340 -0.033 0.000 0.238 240 R C 2.175 178.553 176.300 0.129 0.000 1.136 240 R CA 2.103 58.294 56.100 0.152 0.000 0.959 240 R CB -0.486 29.890 30.300 0.127 0.000 0.856 240 R HN 0.538 nan 8.270 nan 0.000 0.437 241 F N 0.052 119.995 119.950 -0.011 0.000 2.134 241 F HA -0.223 4.284 4.527 -0.033 0.000 0.299 241 F C 1.832 177.587 175.800 -0.075 0.000 1.097 241 F CA 1.376 59.346 58.000 -0.051 0.000 1.264 241 F CB 0.002 38.931 39.000 -0.117 0.000 1.001 241 F HN 0.003 nan 8.300 nan 0.000 0.479 242 M N -0.479 118.991 119.600 -0.216 0.000 2.200 242 M HA -0.154 4.306 4.480 -0.033 0.000 0.265 242 M C 2.219 178.259 176.300 -0.434 0.000 1.066 242 M CA 1.663 56.631 55.300 -0.553 0.000 1.127 242 M CB -1.789 30.152 32.600 -1.098 0.000 1.379 242 M HN 0.330 nan 8.290 nan 0.000 0.420 243 H N 0.759 119.718 119.070 -0.185 0.000 2.293 243 H HA -0.109 4.427 4.556 -0.033 0.000 0.300 243 H C 1.976 177.223 175.328 -0.136 0.000 1.082 243 H CA 2.207 58.273 56.048 0.030 0.000 1.308 243 H CB -0.101 29.791 29.762 0.218 0.000 1.375 243 H HN 0.421 nan 8.280 nan 0.000 0.495 244 Q N -1.495 118.166 119.800 -0.231 0.000 2.135 244 Q HA -0.143 4.177 4.340 -0.033 0.000 0.204 244 Q C 1.814 177.649 176.000 -0.276 0.000 0.981 244 Q CA 1.582 57.221 55.803 -0.272 0.000 0.856 244 Q CB -0.114 28.552 28.738 -0.118 0.000 0.902 244 Q HN 0.457 nan 8.270 nan 0.000 0.425 245 F N 0.744 120.349 119.950 -0.576 0.000 2.243 245 F HA 0.087 4.594 4.527 -0.033 0.000 0.287 245 F C 1.724 177.301 175.800 -0.372 0.000 1.067 245 F CA 0.867 58.588 58.000 -0.465 0.000 1.304 245 F CB -0.194 38.322 39.000 -0.807 0.000 1.087 245 F HN -0.064 nan 8.300 nan 0.000 0.513 246 N N 0.348 118.624 118.700 -0.705 0.000 2.409 246 N HA -0.072 4.648 4.740 -0.033 0.000 0.179 246 N C -0.049 175.047 175.510 -0.691 0.000 1.032 246 N CA 0.359 52.758 53.050 -1.086 0.000 0.898 246 N CB -0.057 38.033 38.487 -0.661 0.000 0.971 246 N HN 0.249 nan 8.380 nan 0.000 0.441 247 N N 0.115 118.581 118.700 -0.390 0.000 2.604 247 N HA 0.055 4.775 4.740 -0.033 0.000 0.297 247 N C 1.011 176.304 175.510 -0.362 0.000 1.266 247 N CA -0.504 52.391 53.050 -0.260 0.000 0.961 247 N CB 0.002 38.364 38.487 -0.208 0.000 1.166 247 N HN 0.041 nan 8.380 nan 0.000 0.601 248 Y N -0.746 119.483 120.300 -0.117 0.000 2.228 248 Y HA -0.025 4.505 4.550 -0.033 0.000 0.285 248 Y C -1.251 174.399 175.900 -0.418 0.000 1.178 248 Y CA 1.070 58.928 58.100 -0.402 0.000 1.202 248 Y CB -2.218 36.118 38.460 -0.207 0.000 0.974 248 Y HN 0.457 nan 8.280 nan 0.000 0.527 249 P HA -0.151 nan 4.420 nan 0.000 0.222 249 P C 1.798 178.968 177.300 -0.217 0.000 1.147 249 P CA 1.046 64.019 63.100 -0.211 0.000 0.790 249 P CB -0.084 31.485 31.700 -0.217 0.000 0.780 250 L N -1.606 119.438 121.223 -0.299 0.000 2.081 250 L HA -0.148 4.173 4.340 -0.033 0.000 0.212 250 L C 1.671 178.215 176.870 -0.543 0.000 1.080 250 L CA 2.085 56.707 54.840 -0.364 0.000 0.754 250 L CB -1.060 40.678 42.059 -0.536 0.000 0.893 250 L HN -0.092 nan 8.230 nan 0.000 0.433 251 F N -2.551 117.251 119.950 -0.247 0.000 2.653 251 F HA 0.156 4.664 4.527 -0.033 0.000 0.288 251 F C 2.014 177.624 175.800 -0.317 0.000 1.121 251 F CA 0.109 57.957 58.000 -0.253 0.000 1.384 251 F CB -0.236 38.592 39.000 -0.286 0.000 1.115 251 F HN -0.152 nan 8.300 nan 0.000 0.599 252 L N -0.254 120.786 121.223 -0.305 0.000 2.240 252 L HA -0.088 4.232 4.340 -0.033 0.000 0.211 252 L C 1.921 178.467 176.870 -0.541 0.000 1.106 252 L CA 0.853 55.431 54.840 -0.436 0.000 0.793 252 L CB -0.503 41.173 42.059 -0.639 0.000 0.927 252 L HN 0.163 nan 8.230 nan 0.000 0.446 253 N N 0.033 118.525 118.700 -0.347 0.000 2.058 253 N HA -0.132 4.589 4.740 -0.033 0.000 0.191 253 N C -0.941 174.543 175.510 -0.042 0.000 1.037 253 N CA 1.462 54.512 53.050 -0.000 0.000 0.848 253 N CB -0.602 37.967 38.487 0.137 0.000 1.021 253 N HN 0.041 nan 8.380 nan 0.000 0.422 254 P HA -0.146 nan 4.420 nan 0.000 0.213 254 P C 1.203 178.435 177.300 -0.113 0.000 1.170 254 P CA 1.273 64.249 63.100 -0.207 0.000 0.902 254 P CB 0.039 31.529 31.700 -0.350 0.000 0.789 255 I N -2.987 117.505 120.570 -0.130 0.000 2.179 255 I HA -0.266 3.884 4.170 -0.033 0.000 0.242 255 I C 2.106 178.078 176.117 -0.242 0.000 1.088 255 I CA 1.674 62.861 61.300 -0.188 0.000 1.357 255 I CB -0.503 37.344 38.000 -0.254 0.000 1.051 255 I HN -0.043 nan 8.210 nan 0.000 0.409 256 Y N -0.118 120.164 120.300 -0.030 0.000 2.476 256 Y HA 0.082 4.612 4.550 -0.033 0.000 0.283 256 Y C 2.275 178.228 175.900 0.088 0.000 1.109 256 Y CA 0.626 58.758 58.100 0.053 0.000 1.246 256 Y CB 0.064 38.603 38.460 0.132 0.000 1.068 256 Y HN -0.041 nan 8.280 nan 0.000 0.552 257 R N -1.448 119.183 120.500 0.219 0.000 2.419 257 R HA 0.288 4.608 4.340 -0.033 0.000 0.235 257 R C 1.031 177.384 176.300 0.089 0.000 0.899 257 R CA 0.598 56.801 56.100 0.172 0.000 1.048 257 R CB 0.866 31.296 30.300 0.217 0.000 1.182 257 R HN 0.249 nan 8.270 nan 0.000 0.544 258 G N 1.799 110.624 108.800 0.042 0.000 2.137 258 G HA2 -0.236 3.704 3.960 -0.033 0.000 0.237 258 G HA3 -0.236 3.704 3.960 -0.033 0.000 0.237 258 G C -0.506 174.398 174.900 0.007 0.000 1.002 258 G CA 0.460 45.566 45.100 0.010 0.000 0.702 258 G HN 0.360 nan 8.290 nan 0.000 0.515 259 D N -2.021 118.375 120.400 -0.006 0.000 2.653 259 D HA 0.481 5.101 4.640 -0.033 0.000 0.258 259 D C -0.230 176.034 176.300 -0.060 0.000 1.252 259 D CA -0.643 53.372 54.000 0.024 0.000 0.777 259 D CB 0.526 41.398 40.800 0.119 0.000 1.339 259 D HN -0.038 nan 8.370 nan 0.000 0.422 260 Y N 0.398 120.775 120.300 0.128 0.000 2.426 260 Y HA 0.289 4.819 4.550 -0.033 0.000 0.344 260 Y C -1.403 174.525 175.900 0.047 0.000 1.256 260 Y CA -0.885 57.234 58.100 0.031 0.000 1.451 260 Y CB -0.144 38.287 38.460 -0.049 0.000 1.342 260 Y HN 0.110 nan 8.280 nan 0.000 0.600 261 P HA -0.050 nan 4.420 nan 0.000 0.269 261 P C 0.582 177.960 177.300 0.130 0.000 1.215 261 P CA 0.052 63.236 63.100 0.140 0.000 0.780 261 P CB 0.600 32.355 31.700 0.091 0.000 0.898 262 E N 1.523 121.789 120.200 0.109 0.000 2.085 262 E HA -0.174 4.156 4.350 -0.033 0.000 0.194 262 E C 1.298 177.957 176.600 0.097 0.000 0.994 262 E CA 1.256 57.713 56.400 0.094 0.000 0.801 262 E CB -0.242 29.504 29.700 0.077 0.000 0.743 262 E HN 0.367 nan 8.360 nan 0.000 0.453 263 L N 0.138 121.434 121.223 0.121 0.000 2.270 263 L HA -0.063 4.257 4.340 -0.033 0.000 0.210 263 L C 2.434 179.463 176.870 0.264 0.000 1.104 263 L CA 0.077 55.029 54.840 0.187 0.000 0.804 263 L CB -0.030 42.177 42.059 0.247 0.000 0.937 263 L HN 0.060 nan 8.230 nan 0.000 0.450 264 V N 0.463 120.481 119.914 0.173 0.000 2.295 264 V HA -0.293 3.807 4.120 -0.033 0.000 0.246 264 V C 2.421 178.544 176.094 0.049 0.000 1.049 264 V CA 1.708 64.109 62.300 0.168 0.000 1.024 264 V CB -0.357 31.542 31.823 0.126 0.000 0.648 264 V HN 0.350 nan 8.190 nan 0.000 0.447 265 L N -0.489 120.741 121.223 0.011 0.000 2.083 265 L HA -0.205 4.115 4.340 -0.033 0.000 0.209 265 L C 2.560 179.368 176.870 -0.103 0.000 1.083 265 L CA 1.638 56.428 54.840 -0.083 0.000 0.752 265 L CB -0.609 41.453 42.059 0.005 0.000 0.899 265 L HN 0.386 nan 8.230 nan 0.000 0.433 266 E N -0.504 119.690 120.200 -0.011 0.000 2.110 266 E HA -0.251 4.079 4.350 -0.033 0.000 0.193 266 E C 1.962 178.536 176.600 -0.044 0.000 0.988 266 E CA 1.301 57.687 56.400 -0.024 0.000 0.804 266 E CB -0.047 29.668 29.700 0.025 0.000 0.745 266 E HN 0.383 nan 8.360 nan 0.000 0.458 267 F N 0.156 120.008 119.950 -0.164 0.000 2.187 267 F HA 0.083 4.590 4.527 -0.033 0.000 0.295 267 F C 1.592 177.146 175.800 -0.411 0.000 1.091 267 F CA 1.465 59.326 58.000 -0.232 0.000 1.308 267 F CB 0.090 39.031 39.000 -0.098 0.000 1.030 267 F HN -0.095 nan 8.300 nan 0.000 0.487 268 A N -0.337 122.023 122.820 -0.766 0.000 2.603 268 A HA 0.273 4.573 4.320 -0.033 0.000 0.277 268 A C 1.900 178.829 177.584 -1.091 0.000 1.158 268 A CA -0.224 51.032 52.037 -1.302 0.000 0.962 268 A CB -0.581 17.434 19.000 -1.641 0.000 1.189 268 A HN 0.304 nan 8.150 nan 0.000 0.552 269 R N 0.287 120.344 120.500 -0.739 0.000 2.120 269 R HA -0.119 4.201 4.340 -0.033 0.000 0.234 269 R C 1.588 177.558 176.300 -0.550 0.000 1.123 269 R CA 1.509 57.288 56.100 -0.534 0.000 0.975 269 R CB 0.015 30.137 30.300 -0.298 0.000 0.866 269 R HN 0.386 nan 8.270 nan 0.000 0.446 270 E N -0.172 119.582 120.200 -0.743 0.000 2.338 270 E HA -0.155 4.175 4.350 -0.033 0.000 0.197 270 E C 1.026 177.247 176.600 -0.632 0.000 1.007 270 E CA 0.943 56.971 56.400 -0.620 0.000 0.849 270 E CB 0.078 29.396 29.700 -0.636 0.000 0.774 270 E HN 0.438 nan 8.360 nan 0.000 0.506 271 Y N -0.514 119.352 120.300 -0.724 0.000 2.510 271 Y HA 0.206 4.736 4.550 -0.033 0.000 0.273 271 Y C 1.222 176.862 175.900 -0.434 0.000 1.119 271 Y CA -0.187 57.423 58.100 -0.816 0.000 1.286 271 Y CB -0.152 37.724 38.460 -0.973 0.000 1.061 271 Y HN -0.136 nan 8.280 nan 0.000 0.542 272 L N 2.202 123.218 121.223 -0.345 0.000 2.436 272 L HA 0.243 4.563 4.340 -0.033 0.000 0.265 272 L C -2.031 174.772 176.870 -0.112 0.000 1.168 272 L CA -2.022 52.652 54.840 -0.277 0.000 0.815 272 L CB 0.364 42.068 42.059 -0.592 0.000 1.109 272 L HN -0.128 nan 8.230 nan 0.000 0.462 273 P HA -0.044 nan 4.420 nan 0.000 0.267 273 P C -0.744 176.596 177.300 0.065 0.000 1.200 273 P CA -0.192 62.917 63.100 0.014 0.000 0.772 273 P CB 0.357 32.058 31.700 0.002 0.000 0.855 274 E N 2.821 123.051 120.200 0.050 0.000 2.558 274 E HA -0.108 4.223 4.350 -0.033 0.000 0.255 274 E C 0.179 176.793 176.600 0.025 0.000 0.968 274 E CA 0.328 56.751 56.400 0.038 0.000 0.939 274 E CB -0.568 29.145 29.700 0.021 0.000 0.921 274 E HN 0.348 nan 8.360 nan 0.000 0.477 275 N N 2.619 121.312 118.700 -0.011 0.000 2.776 275 N HA -0.283 4.437 4.740 -0.033 0.000 0.250 275 N C 0.291 175.743 175.510 -0.096 0.000 1.112 275 N CA 1.105 54.109 53.050 -0.076 0.000 0.733 275 N CB -1.859 36.607 38.487 -0.035 0.000 1.097 275 N HN 0.676 nan 8.380 nan 0.000 0.558 276 Y N 0.102 120.345 120.300 -0.094 0.000 2.256 276 Y HA -0.020 4.510 4.550 -0.033 0.000 0.288 276 Y C 2.110 178.022 175.900 0.020 0.000 1.155 276 Y CA 1.623 59.600 58.100 -0.205 0.000 1.203 276 Y CB -0.297 37.893 38.460 -0.449 0.000 0.980 276 Y HN 0.058 nan 8.280 nan 0.000 0.530 277 K N 0.394 120.255 120.400 -0.899 0.000 2.365 277 K HA -0.122 4.178 4.320 -0.033 0.000 0.199 277 K C 0.768 177.252 176.600 -0.193 0.000 1.045 277 K CA 1.024 56.961 56.287 -0.584 0.000 0.962 277 K CB -0.136 31.949 32.500 -0.692 0.000 0.759 277 K HN 0.363 nan 8.250 nan 0.000 0.469 278 D N 1.259 121.579 120.400 -0.133 0.000 2.263 278 D HA -0.144 4.476 4.640 -0.033 0.000 0.208 278 D C 0.859 177.171 176.300 0.020 0.000 0.971 278 D CA 1.015 54.990 54.000 -0.041 0.000 0.867 278 D CB 0.021 40.807 40.800 -0.024 0.000 0.929 278 D HN 0.229 nan 8.370 nan 0.000 0.492 279 D N -0.656 119.801 120.400 0.095 0.000 2.350 279 D HA 0.023 4.643 4.640 -0.033 0.000 0.213 279 D C 1.901 178.245 176.300 0.074 0.000 1.031 279 D CA 0.013 54.086 54.000 0.122 0.000 0.861 279 D CB 0.236 41.190 40.800 0.257 0.000 0.926 279 D HN 0.136 nan 8.370 nan 0.000 0.520 280 M N 0.696 120.335 119.600 0.064 0.000 2.175 280 M HA -0.102 4.358 4.480 -0.033 0.000 0.264 280 M C 2.376 178.678 176.300 0.003 0.000 1.063 280 M CA 0.811 56.129 55.300 0.031 0.000 1.119 280 M CB -0.875 31.736 32.600 0.018 0.000 1.377 280 M HN -0.006 nan 8.290 nan 0.000 0.415 281 S N 1.247 116.947 115.700 0.001 0.000 2.383 281 S HA -0.164 4.286 4.470 -0.033 0.000 0.229 281 S C 1.593 176.189 174.600 -0.006 0.000 1.030 281 S CA 1.604 59.802 58.200 -0.003 0.000 1.002 281 S CB -0.339 62.859 63.200 -0.004 0.000 0.829 281 S HN 0.554 nan 8.310 nan 0.000 0.467 282 E N 1.248 121.445 120.200 -0.004 0.000 2.216 282 E HA 0.038 4.368 4.350 -0.033 0.000 0.192 282 E C 2.109 178.698 176.600 -0.018 0.000 0.988 282 E CA 0.560 56.953 56.400 -0.011 0.000 0.834 282 E CB -0.739 28.956 29.700 -0.009 0.000 0.772 282 E HN 0.642 nan 8.360 nan 0.000 0.479 283 I N 1.541 122.103 120.570 -0.013 0.000 2.361 283 I HA -0.236 3.914 4.170 -0.033 0.000 0.251 283 I C 2.148 178.257 176.117 -0.014 0.000 1.133 283 I CA 1.098 62.393 61.300 -0.008 0.000 1.413 283 I CB -0.240 37.746 38.000 -0.025 0.000 1.073 283 I HN 0.036 nan 8.210 nan 0.000 0.424 284 Q N 0.705 120.486 119.800 -0.032 0.000 2.515 284 Q HA -0.105 4.215 4.340 -0.033 0.000 0.214 284 Q C 0.404 176.368 176.000 -0.060 0.000 0.971 284 Q CA 0.029 55.799 55.803 -0.054 0.000 0.952 284 Q CB -0.340 28.379 28.738 -0.032 0.000 0.999 284 Q HN 0.309 nan 8.270 nan 0.000 0.524 285 E N 2.847 123.015 120.200 -0.053 0.000 2.966 285 E HA -0.148 4.182 4.350 -0.033 0.000 0.254 285 E C -0.353 176.202 176.600 -0.076 0.000 0.923 285 E CA 0.484 56.846 56.400 -0.064 0.000 0.960 285 E CB 0.322 29.966 29.700 -0.093 0.000 0.901 285 E HN -0.023 nan 8.360 nan 0.000 0.525 286 K N 5.504 125.871 120.400 -0.055 0.000 2.412 286 K HA 0.099 4.399 4.320 -0.033 0.000 0.281 286 K C 0.170 176.743 176.600 -0.045 0.000 1.027 286 K CA -0.214 56.046 56.287 -0.046 0.000 0.989 286 K CB 0.113 32.614 32.500 0.003 0.000 0.935 286 K HN 0.626 nan 8.250 nan 0.000 0.475 287 I N 0.510 121.049 120.570 -0.051 0.000 2.822 287 I HA 0.290 4.440 4.170 -0.033 0.000 0.312 287 I C -0.090 176.050 176.117 0.039 0.000 1.011 287 I CA -0.852 60.424 61.300 -0.040 0.000 1.105 287 I CB 1.731 39.694 38.000 -0.062 0.000 1.291 287 I HN 0.531 nan 8.210 nan 0.000 0.474 288 D N 2.280 122.709 120.400 0.047 0.000 2.338 288 D HA 0.161 4.781 4.640 -0.033 0.000 0.208 288 D C -0.092 176.415 176.300 0.346 0.000 0.997 288 D CA 1.231 55.348 54.000 0.195 0.000 0.880 288 D CB 0.490 41.435 40.800 0.242 0.000 0.980 288 D HN 0.552 nan 8.370 nan 0.000 0.509 289 F N -1.067 118.966 119.950 0.138 0.000 2.645 289 F HA 0.595 5.103 4.527 -0.032 0.000 0.310 289 F C -1.377 174.528 175.800 0.176 0.000 1.102 289 F CA -1.429 56.692 58.000 0.202 0.000 0.952 289 F CB 1.211 40.415 39.000 0.340 0.000 1.326 289 F HN -0.407 nan 8.300 nan 0.000 0.456 290 V N 2.075 122.208 119.914 0.365 0.000 2.384 290 V HA 0.699 4.799 4.120 -0.033 0.000 0.287 290 V C 0.391 176.714 176.094 0.382 0.000 1.020 290 V CA -0.486 61.965 62.300 0.252 0.000 0.850 290 V CB 1.156 33.141 31.823 0.271 0.000 0.987 290 V HN 1.140 nan 8.190 nan 0.000 0.436 291 G N 5.387 114.333 108.800 0.242 0.000 2.353 291 G HA2 0.618 4.558 3.960 -0.033 0.000 0.284 291 G HA3 0.618 4.558 3.960 -0.033 0.000 0.284 291 G C -0.762 174.248 174.900 0.183 0.000 1.172 291 G CA -0.432 44.824 45.100 0.260 0.000 0.854 291 G HN 0.590 nan 8.290 nan 0.000 0.485 292 L N 2.453 123.820 121.223 0.239 0.000 2.322 292 L HA 0.398 4.718 4.340 -0.033 0.000 0.281 292 L C -0.676 176.340 176.870 0.244 0.000 1.014 292 L CA -1.186 53.819 54.840 0.276 0.000 0.815 292 L CB 1.930 44.171 42.059 0.304 0.000 1.247 292 L HN 0.356 nan 8.230 nan 0.000 0.421 293 N N 2.177 121.030 118.700 0.255 0.000 2.430 293 N HA 0.486 5.206 4.740 -0.033 0.000 0.292 293 N C -1.414 174.302 175.510 0.344 0.000 1.051 293 N CA -0.286 52.911 53.050 0.246 0.000 0.917 293 N CB 1.801 40.431 38.487 0.238 0.000 1.164 293 N HN 0.441 nan 8.380 nan 0.000 0.484 294 Y N 1.350 121.725 120.300 0.124 0.000 2.441 294 Y HA 0.354 4.884 4.550 -0.034 0.000 0.334 294 Y C -0.988 174.917 175.900 0.008 0.000 1.061 294 Y CA -0.503 57.695 58.100 0.163 0.000 1.032 294 Y CB 0.926 39.502 38.460 0.194 0.000 1.266 294 Y HN 0.630 nan 8.280 nan 0.000 0.441 295 Y N 1.817 121.658 120.300 -0.765 0.000 2.619 295 Y HA 0.346 4.877 4.550 -0.032 0.000 0.273 295 Y C 0.660 176.296 175.900 -0.439 0.000 1.175 295 Y CA 0.307 58.214 58.100 -0.320 0.000 1.157 295 Y CB 1.277 39.697 38.460 -0.066 0.000 1.329 295 Y HN 0.493 nan 8.280 nan 0.000 0.503 296 S N -0.530 114.753 115.700 -0.694 0.000 2.607 296 S HA 0.755 5.205 4.470 -0.033 0.000 0.273 296 S C -0.729 173.637 174.600 -0.390 0.000 1.148 296 S CA -0.235 57.755 58.200 -0.351 0.000 0.833 296 S CB 1.458 64.448 63.200 -0.350 0.000 1.130 296 S HN 0.314 nan 8.310 nan 0.000 0.470 297 G N 1.132 109.755 108.800 -0.294 0.000 2.454 297 G HA2 0.727 4.667 3.960 -0.033 0.000 0.329 297 G HA3 0.727 4.667 3.960 -0.033 0.000 0.329 297 G C -1.629 172.902 174.900 -0.615 0.000 1.177 297 G CA -0.412 44.510 45.100 -0.296 0.000 0.951 297 G HN 0.711 nan 8.290 nan 0.000 0.485 298 H N -0.127 118.892 119.070 -0.084 0.000 2.954 298 H HA 0.328 4.864 4.556 -0.033 0.000 0.361 298 H C -1.312 174.108 175.328 0.153 0.000 1.122 298 H CA -0.553 55.572 56.048 0.128 0.000 1.217 298 H CB 2.440 32.463 29.762 0.436 0.000 1.776 298 H HN 0.410 nan 8.280 nan 0.000 0.533 299 L N 3.483 124.881 121.223 0.291 0.000 2.289 299 L HA 0.476 4.796 4.340 -0.033 0.000 0.285 299 L C -0.314 176.691 176.870 0.225 0.000 1.049 299 L CA -0.529 54.419 54.840 0.180 0.000 0.804 299 L CB 1.027 43.154 42.059 0.114 0.000 1.195 299 L HN 0.495 nan 8.230 nan 0.000 0.428 300 V N 2.128 122.114 119.914 0.120 0.000 3.078 300 V HA 0.814 4.915 4.120 -0.033 0.000 0.311 300 V C -1.187 174.909 176.094 0.004 0.000 1.138 300 V CA -0.809 61.503 62.300 0.019 0.000 1.007 300 V CB 1.956 33.720 31.823 -0.099 0.000 1.045 300 V HN 0.898 nan 8.190 nan 0.000 0.432 301 K N 2.355 122.739 120.400 -0.027 0.000 2.508 301 K HA 0.612 4.912 4.320 -0.033 0.000 0.260 301 K C -1.201 175.407 176.600 0.014 0.000 0.949 301 K CA -0.693 55.604 56.287 0.016 0.000 0.834 301 K CB 2.403 34.916 32.500 0.022 0.000 1.365 301 K HN 0.732 nan 8.250 nan 0.000 0.437 302 F N 2.179 122.081 119.950 -0.081 0.000 2.563 302 F HA 0.207 4.714 4.527 -0.033 0.000 0.363 302 F C -0.466 175.282 175.800 -0.086 0.000 1.123 302 F CA 0.828 58.770 58.000 -0.097 0.000 1.307 302 F CB 0.729 39.683 39.000 -0.077 0.000 1.115 302 F HN 0.760 nan 8.300 nan 0.000 0.592 303 D N 7.487 127.304 120.400 -0.973 0.000 2.333 303 D HA 0.220 4.840 4.640 -0.033 0.000 0.225 303 D C -2.362 173.445 176.300 -0.822 0.000 1.345 303 D CA -1.581 51.980 54.000 -0.731 0.000 0.971 303 D CB 1.539 42.131 40.800 -0.348 0.000 1.451 303 D HN 0.204 nan 8.370 nan 0.000 0.561 304 P HA 0.024 nan 4.420 nan 0.000 0.239 304 P C 0.235 177.378 177.300 -0.261 0.000 1.184 304 P CA 0.504 63.300 63.100 -0.508 0.000 0.760 304 P CB 0.624 32.160 31.700 -0.274 0.000 0.884 305 D N -0.566 119.690 120.400 -0.239 0.000 2.327 305 D HA 0.129 4.749 4.640 -0.033 0.000 0.205 305 D C 1.310 177.533 176.300 -0.128 0.000 0.989 305 D CA 0.242 54.156 54.000 -0.143 0.000 0.873 305 D CB -0.102 40.632 40.800 -0.110 0.000 0.955 305 D HN 0.107 nan 8.370 nan 0.000 0.515 309 K N -1.666 118.511 120.400 -0.371 0.000 3.230 309 K HA -0.147 4.153 4.320 -0.033 0.000 0.285 309 K C -0.540 175.829 176.600 -0.385 0.000 1.196 309 K CA 1.272 57.326 56.287 -0.388 0.000 0.838 309 K CB -1.902 30.458 32.500 -0.234 0.000 1.262 309 K HN 0.948 nan 8.250 nan 0.000 0.492 310 V N -0.019 119.684 119.914 -0.352 0.000 2.733 310 V HA 0.575 4.675 4.120 -0.033 0.000 0.306 310 V C -0.379 175.530 176.094 -0.309 0.000 1.084 310 V CA -0.823 61.294 62.300 -0.304 0.000 0.905 310 V CB 2.427 34.070 31.823 -0.299 0.000 1.010 310 V HN 0.122 nan 8.190 nan 0.000 0.424 311 S N 3.238 118.770 115.700 -0.281 0.000 2.526 311 S HA 0.790 5.240 4.470 -0.033 0.000 0.293 311 S C -0.759 173.702 174.600 -0.231 0.000 1.092 311 S CA -0.496 57.570 58.200 -0.225 0.000 0.980 311 S CB 1.478 64.614 63.200 -0.107 0.000 1.048 311 S HN 0.420 nan 8.310 nan 0.000 0.483 312 F N 1.488 121.444 119.950 0.011 0.000 2.444 312 F HA 0.500 5.007 4.527 -0.033 0.000 0.331 312 F C 0.639 176.471 175.800 0.053 0.000 1.167 312 F CA -0.399 57.633 58.000 0.054 0.000 1.262 312 F CB 0.649 39.691 39.000 0.070 0.000 1.196 312 F HN 0.292 nan 8.300 nan 0.000 0.583 313 V N 2.141 122.218 119.914 0.272 0.000 2.623 313 V HA 0.396 4.496 4.120 -0.033 0.000 0.304 313 V C -0.585 175.610 176.094 0.170 0.000 1.054 313 V CA -0.633 61.770 62.300 0.171 0.000 0.882 313 V CB 1.529 33.415 31.823 0.105 0.000 1.002 313 V HN 0.848 nan 8.190 nan 0.000 0.424 314 E N 4.902 125.184 120.200 0.136 0.000 2.390 314 E HA 0.438 4.768 4.350 -0.033 0.000 0.261 314 E C -0.258 176.401 176.600 0.099 0.000 1.076 314 E CA -0.306 56.166 56.400 0.120 0.000 0.905 314 E CB 0.815 30.574 29.700 0.098 0.000 0.984 314 E HN 0.739 nan 8.360 nan 0.000 0.427 315 R N 1.599 122.155 120.500 0.094 0.000 2.912 315 R HA 0.177 4.497 4.340 -0.033 0.000 0.262 315 R C -0.101 176.244 176.300 0.075 0.000 1.057 315 R CA -0.757 55.391 56.100 0.080 0.000 0.981 315 R CB 0.933 31.280 30.300 0.079 0.000 1.201 315 R HN 0.555 nan 8.270 nan 0.000 0.484 316 D N 1.234 121.674 120.400 0.067 0.000 1.872 316 D HA -0.052 4.569 4.640 -0.033 0.000 0.274 316 D C 0.117 176.463 176.300 0.076 0.000 1.117 316 D CA 0.494 54.533 54.000 0.065 0.000 0.998 316 D CB -0.476 40.358 40.800 0.057 0.000 1.521 316 D HN 0.303 nan 8.370 nan 0.000 0.549 317 L N -0.790 120.479 121.223 0.077 0.000 2.393 317 L HA -0.150 4.171 4.340 -0.033 0.000 0.425 317 L C -2.176 174.759 176.870 0.107 0.000 1.002 317 L CA -0.776 54.119 54.840 0.092 0.000 1.084 317 L CB -1.345 40.774 42.059 0.099 0.000 0.147 317 L HN 0.246 nan 8.230 nan 0.000 0.591 318 P HA 0.194 nan 4.420 nan 0.000 0.271 318 P C -0.729 176.677 177.300 0.176 0.000 1.238 318 P CA 0.148 63.337 63.100 0.149 0.000 0.794 318 P CB 0.668 32.471 31.700 0.172 0.000 0.959 319 K N -0.737 119.775 120.400 0.187 0.000 2.512 319 K HA 0.423 4.723 4.320 -0.033 0.000 0.263 319 K C 0.134 176.824 176.600 0.151 0.000 0.966 319 K CA -0.641 55.744 56.287 0.163 0.000 0.851 319 K CB 2.030 34.597 32.500 0.111 0.000 1.395 319 K HN 0.487 nan 8.250 nan 0.000 0.440 320 T N -2.067 112.476 114.554 -0.018 0.000 2.810 320 T HA 0.298 4.628 4.350 -0.033 0.000 0.277 320 T C 1.383 175.899 174.700 -0.305 0.000 0.973 320 T CA -0.131 61.743 62.100 -0.376 0.000 0.949 320 T CB 1.041 69.498 68.868 -0.686 0.000 1.075 320 T HN 0.581 nan 8.240 nan 0.000 0.537 321 A N 0.321 122.876 122.820 -0.441 0.000 2.076 321 A HA -0.036 4.264 4.320 -0.033 0.000 0.220 321 A C 2.218 179.591 177.584 -0.352 0.000 1.160 321 A CA 1.314 53.169 52.037 -0.303 0.000 0.653 321 A CB -0.941 17.877 19.000 -0.304 0.000 0.801 321 A HN 0.788 nan 8.150 nan 0.000 0.455 322 M N -1.782 117.471 119.600 -0.578 0.000 2.595 322 M HA 0.146 4.606 4.480 -0.033 0.000 0.248 322 M C 1.495 177.540 176.300 -0.424 0.000 1.119 322 M CA 1.037 55.915 55.300 -0.703 0.000 1.079 322 M CB -0.867 30.747 32.600 -1.643 0.000 1.472 322 M HN 0.784 nan 8.290 nan 0.000 0.501 323 G N 0.171 108.833 108.800 -0.230 0.000 2.136 323 G HA2 -0.187 3.753 3.960 -0.033 0.000 0.242 323 G HA3 -0.187 3.753 3.960 -0.033 0.000 0.242 323 G C -0.645 174.362 174.900 0.178 0.000 0.989 323 G CA -0.355 44.743 45.100 -0.003 0.000 0.682 323 G HN 0.428 nan 8.290 nan 0.000 0.522 324 W N 1.861 123.153 121.300 -0.014 0.000 2.335 324 W HA 0.561 5.200 4.660 -0.034 0.000 0.306 324 W C 0.637 177.165 176.519 0.015 0.000 1.216 324 W CA -1.641 55.699 57.345 -0.010 0.000 1.237 324 W CB 0.114 29.573 29.460 -0.003 0.000 1.243 324 W HN 0.266 nan 8.180 nan 0.000 0.493 325 E N 2.799 123.117 120.200 0.197 0.000 2.415 325 E HA 0.070 4.400 4.350 -0.033 0.000 0.263 325 E C -0.092 176.634 176.600 0.209 0.000 0.995 325 E CA 0.108 56.600 56.400 0.153 0.000 0.915 325 E CB 0.786 30.533 29.700 0.077 0.000 0.951 325 E HN 0.247 nan 8.360 nan 0.000 0.449 326 I N 3.764 124.495 120.570 0.268 0.000 2.308 326 I HA 0.054 4.204 4.170 -0.033 0.000 0.293 326 I C -0.460 175.813 176.117 0.259 0.000 1.078 326 I CA -0.338 61.182 61.300 0.366 0.000 1.292 326 I CB 0.493 38.746 38.000 0.422 0.000 1.423 326 I HN 0.248 nan 8.210 nan 0.000 0.493 327 V N 8.211 128.299 119.914 0.290 0.000 2.384 327 V HA 0.178 4.278 4.120 -0.033 0.000 0.257 327 V C -1.780 174.433 176.094 0.198 0.000 0.969 327 V CA -0.938 61.504 62.300 0.236 0.000 0.910 327 V CB 0.784 32.781 31.823 0.290 0.000 1.150 327 V HN 0.548 nan 8.190 nan 0.000 0.481 328 P HA -0.198 nan 4.420 nan 0.000 0.218 328 P C 1.587 178.763 177.300 -0.206 0.000 1.146 328 P CA 1.210 63.982 63.100 -0.546 0.000 0.813 328 P CB 0.270 31.602 31.700 -0.612 0.000 0.778 329 E N -0.331 119.820 120.200 -0.083 0.000 2.516 329 E HA -0.053 4.277 4.350 -0.033 0.000 0.199 329 E C 1.845 178.317 176.600 -0.214 0.000 1.069 329 E CA 1.230 57.590 56.400 -0.067 0.000 0.876 329 E CB -1.254 28.434 29.700 -0.019 0.000 0.843 329 E HN 0.216 nan 8.360 nan 0.000 0.530 330 G N 1.613 110.249 108.800 -0.273 0.000 2.421 330 G HA2 -0.139 3.801 3.960 -0.033 0.000 0.217 330 G HA3 -0.139 3.801 3.960 -0.033 0.000 0.217 330 G C 1.552 176.023 174.900 -0.715 0.000 1.143 330 G CA 0.328 45.102 45.100 -0.544 0.000 0.784 330 G HN 0.322 nan 8.290 nan 0.000 0.541 331 I N -0.716 119.418 120.570 -0.727 0.000 2.439 331 I HA -0.059 4.091 4.170 -0.033 0.000 0.251 331 I C 2.366 178.432 176.117 -0.084 0.000 1.139 331 I CA 0.857 61.881 61.300 -0.460 0.000 1.438 331 I CB 0.027 38.005 38.000 -0.036 0.000 1.085 331 I HN 0.321 nan 8.210 nan 0.000 0.427 332 Y N 0.109 120.331 120.300 -0.131 0.000 2.163 332 Y HA -0.315 4.215 4.550 -0.033 0.000 0.288 332 Y C 2.193 178.059 175.900 -0.056 0.000 1.136 332 Y CA 1.824 59.887 58.100 -0.063 0.000 1.147 332 Y CB -0.908 37.522 38.460 -0.050 0.000 0.987 332 Y HN 0.347 nan 8.280 nan 0.000 0.509 333 W N 0.505 121.570 121.300 -0.392 0.000 2.342 333 W HA -0.239 4.401 4.660 -0.034 0.000 0.297 333 W C 2.029 178.386 176.519 -0.271 0.000 1.213 333 W CA 2.140 59.218 57.345 -0.446 0.000 1.251 333 W CB -0.404 28.715 29.460 -0.569 0.000 1.136 333 W HN 0.224 nan 8.180 nan 0.000 0.526 334 I N 0.182 120.791 120.570 0.066 0.000 2.500 334 I HA -0.157 3.993 4.170 -0.033 0.000 0.252 334 I C 2.135 178.232 176.117 -0.033 0.000 1.142 334 I CA 1.446 62.839 61.300 0.156 0.000 1.451 334 I CB -0.516 37.705 38.000 0.369 0.000 1.093 334 I HN -0.011 nan 8.210 nan 0.000 0.430 335 L N 0.060 121.215 121.223 -0.113 0.000 2.044 335 L HA -0.192 4.128 4.340 -0.033 0.000 0.205 335 L C 2.511 179.233 176.870 -0.247 0.000 1.075 335 L CA 1.592 56.354 54.840 -0.129 0.000 0.747 335 L CB -0.678 41.343 42.059 -0.064 0.000 0.903 335 L HN 0.171 nan 8.230 nan 0.000 0.435 336 K N 0.629 120.775 120.400 -0.422 0.000 2.026 336 K HA -0.252 4.048 4.320 -0.033 0.000 0.208 336 K C 2.232 178.586 176.600 -0.411 0.000 1.048 336 K CA 1.574 57.591 56.287 -0.450 0.000 0.929 336 K CB 0.017 32.141 32.500 -0.627 0.000 0.713 336 K HN -0.110 nan 8.250 nan 0.000 0.439 337 K N 0.467 120.531 120.400 -0.560 0.000 2.074 337 K HA -0.126 4.174 4.320 -0.033 0.000 0.209 337 K C 1.867 178.359 176.600 -0.179 0.000 1.048 337 K CA 1.341 57.331 56.287 -0.496 0.000 0.926 337 K CB -0.453 31.490 32.500 -0.929 0.000 0.713 337 K HN 0.125 nan 8.250 nan 0.000 0.444 338 V N 0.652 120.456 119.914 -0.184 0.000 2.427 338 V HA -0.211 3.889 4.120 -0.033 0.000 0.248 338 V C 2.234 178.208 176.094 -0.200 0.000 1.051 338 V CA 1.787 63.898 62.300 -0.315 0.000 1.048 338 V CB -0.268 31.210 31.823 -0.575 0.000 0.666 338 V HN 0.368 nan 8.190 nan 0.000 0.456 339 K N -0.450 119.838 120.400 -0.187 0.000 2.057 339 K HA -0.188 4.112 4.320 -0.033 0.000 0.206 339 K C 2.078 178.578 176.600 -0.168 0.000 1.050 339 K CA 1.851 58.044 56.287 -0.157 0.000 0.935 339 K CB -0.140 32.275 32.500 -0.143 0.000 0.715 339 K HN 0.602 nan 8.250 nan 0.000 0.439 340 E N 0.262 120.349 120.200 -0.189 0.000 2.085 340 E HA -0.201 4.129 4.350 -0.033 0.000 0.194 340 E C 1.890 178.361 176.600 -0.215 0.000 0.994 340 E CA 1.431 57.720 56.400 -0.185 0.000 0.801 340 E CB 0.105 29.687 29.700 -0.198 0.000 0.743 340 E HN 0.418 nan 8.360 nan 0.000 0.453 341 E N -0.858 119.183 120.200 -0.264 0.000 2.102 341 E HA -0.072 4.258 4.350 -0.033 0.000 0.190 341 E C 1.128 177.277 176.600 -0.752 0.000 0.971 341 E CA 0.795 56.892 56.400 -0.504 0.000 0.821 341 E CB 0.227 29.628 29.700 -0.498 0.000 0.777 341 E HN 0.298 nan 8.360 nan 0.000 0.460 342 Y N -0.776 119.424 120.300 -0.167 0.000 2.423 342 Y HA 0.213 4.743 4.550 -0.034 0.000 0.257 342 Y C 0.276 175.879 175.900 -0.495 0.000 1.087 342 Y CA -0.399 57.474 58.100 -0.380 0.000 1.258 342 Y CB 0.445 38.651 38.460 -0.423 0.000 1.237 342 Y HN -0.104 nan 8.280 nan 0.000 0.517 343 N N 1.027 119.602 118.700 -0.207 0.000 2.714 343 N HA -0.124 4.596 4.740 -0.033 0.000 0.253 343 N C -2.891 172.528 175.510 -0.152 0.000 1.024 343 N CA 0.169 53.120 53.050 -0.164 0.000 0.726 343 N CB -0.492 37.914 38.487 -0.135 0.000 0.908 343 N HN 0.149 nan 8.380 nan 0.000 0.542 344 P HA 0.153 nan 4.420 nan 0.000 0.272 344 P C -1.780 175.561 177.300 0.068 0.000 1.223 344 P CA -1.031 62.087 63.100 0.029 0.000 0.784 344 P CB 0.449 32.221 31.700 0.119 0.000 0.923 345 P HA -0.009 nan 4.420 nan 0.000 0.216 345 P C -0.044 177.312 177.300 0.093 0.000 1.153 345 P CA 1.433 64.595 63.100 0.103 0.000 0.844 345 P CB 0.344 32.125 31.700 0.136 0.000 0.787 346 E N -1.065 119.225 120.200 0.149 0.000 2.293 346 E HA 0.485 4.815 4.350 -0.033 0.000 0.270 346 E C -1.319 175.383 176.600 0.170 0.000 0.879 346 E CA -0.891 55.575 56.400 0.110 0.000 0.756 346 E CB 2.778 32.576 29.700 0.164 0.000 1.208 346 E HN -0.316 nan 8.360 nan 0.000 0.428 347 V N 2.626 122.564 119.914 0.039 0.000 2.680 347 V HA 0.459 4.559 4.120 -0.033 0.000 0.309 347 V C -1.267 174.816 176.094 -0.018 0.000 1.052 347 V CA -0.815 61.555 62.300 0.118 0.000 0.908 347 V CB 1.065 32.933 31.823 0.076 0.000 1.001 347 V HN 0.592 nan 8.190 nan 0.000 0.431 348 Y N 2.735 123.135 120.300 0.166 0.000 2.462 348 Y HA 0.561 5.091 4.550 -0.034 0.000 0.346 348 Y C -0.050 175.938 175.900 0.147 0.000 0.976 348 Y CA -1.069 57.094 58.100 0.105 0.000 1.044 348 Y CB 1.892 40.373 38.460 0.035 0.000 1.230 348 Y HN 0.341 nan 8.280 nan 0.000 0.455 349 I N 3.087 123.849 120.570 0.319 0.000 2.308 349 I HA 0.054 4.204 4.170 -0.033 0.000 0.293 349 I C 1.106 177.348 176.117 0.208 0.000 1.078 349 I CA 0.137 61.590 61.300 0.254 0.000 1.292 349 I CB 0.574 38.743 38.000 0.282 0.000 1.423 349 I HN 0.830 nan 8.210 nan 0.000 0.493 350 T N 2.621 117.250 114.554 0.126 0.000 3.051 350 T HA 0.227 4.557 4.350 -0.033 0.000 0.255 350 T C 0.544 175.254 174.700 0.017 0.000 1.085 350 T CA 0.165 62.241 62.100 -0.039 0.000 1.109 350 T CB 0.383 69.196 68.868 -0.090 0.000 0.921 350 T HN 0.554 nan 8.240 nan 0.000 0.488 351 E N 0.823 121.060 120.200 0.062 0.000 2.335 351 E HA 0.448 4.778 4.350 -0.033 0.000 0.280 351 E C -1.491 175.030 176.600 -0.131 0.000 0.918 351 E CA -0.722 55.730 56.400 0.086 0.000 0.765 351 E CB 1.971 31.787 29.700 0.194 0.000 1.218 351 E HN 0.245 nan 8.360 nan 0.000 0.425 352 N N 1.730 120.312 118.700 -0.196 0.000 2.521 352 N HA 0.564 5.284 4.740 -0.033 0.000 0.269 352 N C -1.337 174.160 175.510 -0.022 0.000 1.079 352 N CA -0.264 52.608 53.050 -0.296 0.000 0.980 352 N CB 2.155 40.630 38.487 -0.020 0.000 1.667 352 N HN 0.651 nan 8.380 nan 0.000 0.498 353 G N 0.715 109.529 108.800 0.023 0.000 2.349 353 G HA2 0.702 4.643 3.960 -0.033 0.000 0.294 353 G HA3 0.702 4.643 3.960 -0.033 0.000 0.294 353 G C -2.141 172.766 174.900 0.011 0.000 1.380 353 G CA -0.079 45.183 45.100 0.270 0.000 0.811 353 G HN 0.714 nan 8.290 nan 0.000 0.519 354 A N -1.242 121.519 122.820 -0.098 0.000 2.549 354 A HA 1.003 5.303 4.320 -0.033 0.000 0.297 354 A C -0.242 176.827 177.584 -0.857 0.000 1.061 354 A CA 0.202 51.862 52.037 -0.628 0.000 0.690 354 A CB 1.489 19.860 19.000 -1.048 0.000 1.287 354 A HN 2.426 nan 8.150 nan 0.000 0.402 355 A N 0.994 122.978 122.820 -1.393 0.000 2.292 355 A HA 0.872 5.172 4.320 -0.033 0.000 0.319 355 A C -1.145 175.790 177.584 -1.083 0.000 1.206 355 A CA -0.153 51.084 52.037 -1.334 0.000 0.835 355 A CB 0.054 18.129 19.000 -1.542 0.000 1.164 355 A HN 0.854 nan 8.150 nan 0.000 0.505 356 F N -0.144 119.616 119.950 -0.316 0.000 2.626 356 F HA 0.295 4.802 4.527 -0.033 0.000 0.311 356 F C 0.127 175.862 175.800 -0.108 0.000 1.088 356 F CA -1.013 56.882 58.000 -0.175 0.000 0.949 356 F CB 1.975 40.906 39.000 -0.115 0.000 1.322 356 F HN 0.625 nan 8.300 nan 0.000 0.461 357 D N 1.466 121.967 120.400 0.168 0.000 2.841 357 D HA -0.007 4.613 4.640 -0.033 0.000 0.244 357 D C -0.635 175.730 176.300 0.108 0.000 1.228 357 D CA 0.236 54.294 54.000 0.097 0.000 0.872 357 D CB -0.482 40.361 40.800 0.071 0.000 1.082 357 D HN 0.381 nan 8.370 nan 0.000 0.457 358 D N 1.214 121.697 120.400 0.138 0.000 2.795 358 D HA -0.072 4.548 4.640 -0.033 0.000 0.221 358 D C 0.611 176.993 176.300 0.137 0.000 1.108 358 D CA 0.697 54.784 54.000 0.144 0.000 0.832 358 D CB 0.952 41.898 40.800 0.244 0.000 1.183 358 D HN 0.039 nan 8.370 nan 0.000 0.503 359 V N -0.958 118.951 119.914 -0.009 0.000 2.925 359 V HA 0.381 4.481 4.120 -0.033 0.000 0.311 359 V C 0.032 175.958 176.094 -0.281 0.000 1.104 359 V CA -1.251 60.992 62.300 -0.096 0.000 0.954 359 V CB 1.942 33.742 31.823 -0.038 0.000 1.022 359 V HN 0.242 nan 8.190 nan 0.000 0.427 360 V N 1.971 121.664 119.914 -0.367 0.000 2.387 360 V HA 0.262 4.363 4.120 -0.033 0.000 0.260 360 V C 0.914 176.882 176.094 -0.210 0.000 1.054 360 V CA 0.307 62.382 62.300 -0.376 0.000 0.967 360 V CB 0.241 31.840 31.823 -0.374 0.000 1.036 360 V HN 0.952 nan 8.190 nan 0.000 0.481 361 S N 3.833 119.411 115.700 -0.204 0.000 2.584 361 S HA 0.300 4.750 4.470 -0.033 0.000 0.270 361 S C 1.808 176.359 174.600 -0.082 0.000 1.346 361 S CA 0.248 58.381 58.200 -0.112 0.000 1.018 361 S CB 1.191 64.340 63.200 -0.085 0.000 0.899 361 S HN 1.027 nan 8.310 nan 0.000 0.542 362 E N 1.808 121.986 120.200 -0.037 0.000 2.136 362 E HA -0.289 4.041 4.350 -0.033 0.000 0.202 362 E C 1.229 177.813 176.600 -0.026 0.000 1.019 362 E CA 2.015 58.399 56.400 -0.026 0.000 0.819 362 E CB -1.283 nan 29.700 nan 0.000 0.739 362 E HN 0.887 nan 8.360 nan 0.000 0.458 363 D N -1.611 118.783 120.400 -0.011 0.000 2.392 363 D HA 0.202 4.822 4.640 -0.033 0.000 0.228 363 D C 1.494 177.771 176.300 -0.037 0.000 1.003 363 D CA 1.197 55.195 54.000 -0.004 0.000 0.917 363 D CB -0.439 40.392 40.800 0.052 0.000 0.890 363 D HN 1.107 nan 8.370 nan 0.000 0.532 364 G N -0.347 108.407 108.800 -0.077 0.000 2.159 364 G HA2 -0.321 3.619 3.960 -0.033 0.000 0.256 364 G HA3 -0.321 3.619 3.960 -0.033 0.000 0.256 364 G C 0.409 175.234 174.900 -0.126 0.000 0.977 364 G CA 0.194 45.238 45.100 -0.094 0.000 0.652 364 G HN 0.522 nan 8.290 nan 0.000 0.531 365 R N -1.434 118.956 120.500 -0.183 0.000 2.944 365 R HA 0.766 5.086 4.340 -0.033 0.000 0.233 365 R C -0.651 175.411 176.300 -0.396 0.000 1.346 365 R CA -0.651 55.306 56.100 -0.238 0.000 1.082 365 R CB 1.704 31.865 30.300 -0.231 0.000 1.434 365 R HN 0.138 nan 8.270 nan 0.000 0.510 366 V N 2.054 121.743 119.914 -0.375 0.000 2.447 366 V HA 0.214 4.314 4.120 -0.033 0.000 0.292 366 V C -0.947 174.998 176.094 -0.249 0.000 1.021 366 V CA -0.780 61.321 62.300 -0.332 0.000 0.850 366 V CB 1.374 33.070 31.823 -0.212 0.000 1.005 366 V HN 0.655 nan 8.190 nan 0.000 0.426 367 H N 4.092 123.149 119.070 -0.021 0.000 2.788 367 H HA 0.255 4.791 4.556 -0.034 0.000 0.254 367 H C -0.206 175.102 175.328 -0.033 0.000 1.541 367 H CA -0.697 55.344 56.048 -0.011 0.000 1.295 367 H CB 0.353 30.102 29.762 -0.022 0.000 1.592 367 H HN 0.760 nan 8.280 nan 0.000 0.545 368 D N 1.484 121.925 120.400 0.069 0.000 2.639 368 D HA -0.010 4.610 4.640 -0.033 0.000 0.233 368 D C 1.143 177.413 176.300 -0.051 0.000 1.161 368 D CA -0.584 53.414 54.000 -0.003 0.000 1.003 368 D CB 0.778 41.597 40.800 0.032 0.000 1.034 368 D HN 0.155 nan 8.370 nan 0.000 0.514 369 Q N 1.668 121.421 119.800 -0.078 0.000 2.226 369 Q HA -0.196 4.124 4.340 -0.033 0.000 0.204 369 Q C 1.305 177.192 176.000 -0.189 0.000 0.975 369 Q CA 1.637 57.364 55.803 -0.126 0.000 0.866 369 Q CB -0.129 28.546 28.738 -0.105 0.000 0.915 369 Q HN 0.536 nan 8.270 nan 0.000 0.440 370 N N -0.304 118.220 118.700 -0.294 0.000 2.084 370 N HA -0.223 4.497 4.740 -0.033 0.000 0.190 370 N C 1.611 176.976 175.510 -0.242 0.000 1.030 370 N CA 1.753 54.483 53.050 -0.533 0.000 0.849 370 N CB -0.627 37.092 38.487 -1.280 0.000 1.012 370 N HN 0.209 nan 8.380 nan 0.000 0.423 371 R N 0.323 120.791 120.500 -0.053 0.000 2.066 371 R HA 0.116 4.436 4.340 -0.033 0.000 0.232 371 R C 2.203 178.552 176.300 0.082 0.000 1.131 371 R CA 1.095 57.328 56.100 0.222 0.000 0.955 371 R CB -0.317 30.108 30.300 0.209 0.000 0.851 371 R HN 0.253 nan 8.270 nan 0.000 0.432 372 I N 1.150 121.629 120.570 -0.153 0.000 2.151 372 I HA -0.336 3.814 4.170 -0.033 0.000 0.243 372 I C 1.615 177.452 176.117 -0.468 0.000 1.080 372 I CA 1.552 62.507 61.300 -0.575 0.000 1.339 372 I CB -0.390 37.184 38.000 -0.710 0.000 1.039 372 I HN 0.226 nan 8.210 nan 0.000 0.409 373 D N -0.176 120.100 120.400 -0.206 0.000 2.149 373 D HA -0.236 4.384 4.640 -0.033 0.000 0.198 373 D C 1.878 178.232 176.300 0.090 0.000 0.990 373 D CA 1.367 55.322 54.000 -0.074 0.000 0.839 373 D CB -0.404 40.376 40.800 -0.034 0.000 0.948 373 D HN 0.405 nan 8.370 nan 0.000 0.460 374 Y N 1.237 121.604 120.300 0.111 0.000 2.109 374 Y HA -0.121 4.409 4.550 -0.034 0.000 0.285 374 Y C 2.223 178.348 175.900 0.374 0.000 1.131 374 Y CA 1.345 59.626 58.100 0.303 0.000 1.121 374 Y CB -0.454 38.237 38.460 0.385 0.000 0.987 374 Y HN -0.116 nan 8.280 nan 0.000 0.495 375 L N 0.467 121.972 121.223 0.470 0.000 2.012 375 L HA -0.270 4.050 4.340 -0.033 0.000 0.210 375 L C 2.845 179.940 176.870 0.376 0.000 1.073 375 L CA 2.039 57.159 54.840 0.466 0.000 0.748 375 L CB -1.216 41.116 42.059 0.455 0.000 0.891 375 L HN 0.304 nan 8.230 nan 0.000 0.431 376 K N 0.328 120.832 120.400 0.173 0.000 2.032 376 K HA -0.136 4.164 4.320 -0.033 0.000 0.209 376 K C 2.203 178.931 176.600 0.213 0.000 1.048 376 K CA 1.697 58.163 56.287 0.299 0.000 0.927 376 K CB -1.409 nan 32.500 nan 0.000 0.712 376 K HN 0.453 nan 8.250 nan 0.000 0.441 377 A N 0.500 123.380 122.820 0.099 0.000 1.933 377 A HA -0.126 4.174 4.320 -0.033 0.000 0.218 377 A C 2.257 179.822 177.584 -0.032 0.000 1.175 377 A CA 2.063 54.098 52.037 -0.004 0.000 0.628 377 A CB -0.561 18.379 19.000 -0.100 0.000 0.814 377 A HN 0.790 nan 8.150 nan 0.000 0.444 378 H N -0.607 118.509 119.070 0.076 0.000 2.343 378 H HA 0.122 4.657 4.556 -0.034 0.000 0.303 378 H C 1.877 177.349 175.328 0.240 0.000 1.068 378 H CA 1.636 57.767 56.048 0.139 0.000 1.359 378 H CB -0.142 29.707 29.762 0.146 0.000 1.402 378 H HN 0.424 nan 8.280 nan 0.000 0.515 379 I N 0.103 120.893 120.570 0.367 0.000 2.423 379 I HA -0.203 3.947 4.170 -0.033 0.000 0.254 379 I C 2.469 178.842 176.117 0.427 0.000 1.151 379 I CA 1.294 62.789 61.300 0.324 0.000 1.421 379 I CB -0.265 37.882 38.000 0.244 0.000 1.079 379 I HN 0.360 nan 8.210 nan 0.000 0.431 380 G N -0.480 108.492 108.800 0.286 0.000 2.453 380 G HA2 -0.124 3.816 3.960 -0.033 0.000 0.215 380 G HA3 -0.124 3.816 3.960 -0.033 0.000 0.215 380 G C 1.602 176.635 174.900 0.221 0.000 1.147 380 G CA 0.046 45.271 45.100 0.209 0.000 0.802 380 G HN 0.228 nan 8.290 nan 0.000 0.535 381 Q N 0.525 120.428 119.800 0.171 0.000 2.187 381 Q HA 0.124 4.444 4.340 -0.033 0.000 0.199 381 Q C 2.882 179.027 176.000 0.241 0.000 0.957 381 Q CA 1.134 57.022 55.803 0.141 0.000 0.857 381 Q CB -0.365 28.415 28.738 0.070 0.000 0.929 381 Q HN 0.435 nan 8.270 nan 0.000 0.453 382 A N -0.183 122.819 122.820 0.304 0.000 1.930 382 A HA -0.171 4.129 4.320 -0.033 0.000 0.217 382 A C 1.869 179.610 177.584 0.260 0.000 1.175 382 A CA 1.119 53.359 52.037 0.338 0.000 0.627 382 A CB -0.995 18.283 19.000 0.463 0.000 0.815 382 A HN 0.516 nan 8.150 nan 0.000 0.443 383 W N 0.994 122.293 121.300 -0.001 0.000 2.335 383 W HA -0.221 4.426 4.660 -0.022 0.000 0.311 383 W C 2.187 178.565 176.519 -0.236 0.000 1.213 383 W CA 2.308 59.388 57.345 -0.441 0.000 1.274 383 W CB -0.067 29.068 29.460 -0.541 0.000 1.148 383 W HN 0.278 nan 8.180 nan 0.000 0.498 384 K N 0.075 120.518 120.400 0.072 0.000 2.209 384 K HA -0.174 4.126 4.320 -0.033 0.000 0.204 384 K C 2.042 178.623 176.600 -0.033 0.000 1.048 384 K CA 1.475 57.718 56.287 -0.074 0.000 0.940 384 K CB -0.399 32.100 32.500 -0.002 0.000 0.729 384 K HN 0.193 nan 8.250 nan 0.000 0.451 385 A N 1.360 124.244 122.820 0.107 0.000 1.898 385 A HA -0.105 4.195 4.320 -0.033 0.000 0.216 385 A C 2.025 179.563 177.584 -0.077 0.000 1.181 385 A CA 1.232 53.330 52.037 0.101 0.000 0.620 385 A CB -0.468 18.588 19.000 0.093 0.000 0.819 385 A HN 0.305 nan 8.150 nan 0.000 0.442 386 I N -0.139 120.326 120.570 -0.176 0.000 2.127 386 I HA -0.321 3.829 4.170 -0.033 0.000 0.241 386 I C 2.578 178.501 176.117 -0.322 0.000 1.075 386 I CA 1.392 62.543 61.300 -0.249 0.000 1.334 386 I CB -0.464 37.334 38.000 -0.337 0.000 1.040 386 I HN 0.314 nan 8.210 nan 0.000 0.405 387 Q N 1.039 120.530 119.800 -0.514 0.000 2.197 387 Q HA -0.225 4.095 4.340 -0.033 0.000 0.207 387 Q C 1.412 177.265 176.000 -0.246 0.000 0.984 387 Q CA 1.493 57.013 55.803 -0.472 0.000 0.869 387 Q CB -0.644 27.698 28.738 -0.660 0.000 0.906 387 Q HN 0.653 nan 8.270 nan 0.000 0.426 388 E N -0.529 119.572 120.200 -0.164 0.000 2.368 388 E HA 0.274 4.604 4.350 -0.033 0.000 0.188 388 E C 0.575 177.120 176.600 -0.093 0.000 1.061 388 E CA 0.283 56.631 56.400 -0.087 0.000 0.933 388 E CB 0.098 29.797 29.700 -0.001 0.000 1.091 388 E HN 0.453 nan 8.360 nan 0.000 0.458 389 G N 0.895 109.627 108.800 -0.113 0.000 2.175 389 G HA2 -0.286 3.654 3.960 -0.033 0.000 0.244 389 G HA3 -0.286 3.654 3.960 -0.033 0.000 0.244 389 G C 0.453 175.303 174.900 -0.084 0.000 0.982 389 G CA -0.035 45.009 45.100 -0.093 0.000 0.641 389 G HN 0.221 nan 8.290 nan 0.000 0.527 390 V N 2.894 122.754 119.914 -0.089 0.000 2.485 390 V HA 0.290 4.390 4.120 -0.033 0.000 0.287 390 V C -0.796 175.269 176.094 -0.048 0.000 1.022 390 V CA -0.219 62.036 62.300 -0.074 0.000 1.067 390 V CB 1.105 32.881 31.823 -0.079 0.000 0.967 390 V HN 0.251 nan 8.190 nan 0.000 0.479 391 P HA 0.093 nan 4.420 nan 0.000 0.232 391 P C -0.300 176.976 177.300 -0.040 0.000 1.738 391 P CA -0.345 62.737 63.100 -0.030 0.000 0.948 391 P CB 0.052 31.738 31.700 -0.022 0.000 1.943 392 L N 1.849 123.074 121.223 0.003 0.000 2.433 392 L HA 0.069 4.389 4.340 -0.033 0.000 0.275 392 L C 1.167 178.042 176.870 0.008 0.000 1.128 392 L CA 0.700 55.561 54.840 0.034 0.000 0.875 392 L CB 0.368 42.541 42.059 0.189 0.000 1.171 392 L HN -0.109 nan 8.230 nan 0.000 0.463 393 K N 3.972 124.116 120.400 -0.427 0.000 2.358 393 K HA 0.508 4.808 4.320 -0.033 0.000 0.197 393 K C 0.437 176.394 176.600 -1.072 0.000 1.025 393 K CA 0.424 56.306 56.287 -0.674 0.000 1.104 393 K CB 0.692 32.678 32.500 -0.856 0.000 0.855 393 K HN 0.713 nan 8.250 nan 0.000 0.531 394 G N 0.346 108.489 108.800 -1.095 0.000 2.368 394 G HA2 0.372 4.312 3.960 -0.033 0.000 0.293 394 G HA3 0.372 4.312 3.960 -0.033 0.000 0.293 394 G C -2.360 172.313 174.900 -0.377 0.000 1.467 394 G CA -0.744 43.698 45.100 -1.096 0.000 0.804 394 G HN 0.010 nan 8.290 nan 0.000 0.535 395 Y N 0.025 120.018 120.300 -0.510 0.000 2.401 395 Y HA 0.729 5.261 4.550 -0.029 0.000 0.330 395 Y C -1.957 173.914 175.900 -0.047 0.000 1.071 395 Y CA -1.480 56.603 58.100 -0.028 0.000 1.049 395 Y CB 1.587 40.103 38.460 0.093 0.000 1.239 395 Y HN 0.471 nan 8.280 nan 0.000 0.437 396 F N 5.532 125.263 119.950 -0.365 0.000 2.493 396 F HA 0.548 5.057 4.527 -0.029 0.000 0.329 396 F C -0.471 175.122 175.800 -0.346 0.000 1.126 396 F CA -1.242 56.640 58.000 -0.196 0.000 0.937 396 F CB 1.623 40.547 39.000 -0.126 0.000 1.146 396 F HN 0.195 nan 8.300 nan 0.000 0.442 397 V N 3.497 123.393 119.914 -0.030 0.000 2.555 397 V HA -0.047 4.053 4.120 -0.033 0.000 0.286 397 V C -0.268 175.902 176.094 0.126 0.000 1.044 397 V CA -0.573 61.717 62.300 -0.016 0.000 1.026 397 V CB 0.723 32.432 31.823 -0.189 0.000 0.981 397 V HN 0.746 nan 8.190 nan 0.000 0.480 398 W N 5.435 126.763 121.300 0.046 0.000 2.316 398 W HA 0.569 5.209 4.660 -0.033 0.000 0.308 398 W C -0.035 176.597 176.519 0.188 0.000 1.106 398 W CA -0.099 57.313 57.345 0.112 0.000 1.262 398 W CB 1.674 31.232 29.460 0.164 0.000 1.233 398 W HN 0.636 nan 8.180 nan 0.000 0.447 399 S N 3.862 119.405 115.700 -0.262 0.000 2.709 399 S HA 0.317 4.767 4.470 -0.033 0.000 0.302 399 S C 0.412 174.835 174.600 -0.295 0.000 1.127 399 S CA -0.685 57.078 58.200 -0.727 0.000 0.905 399 S CB 1.433 63.786 63.200 -1.412 0.000 1.151 399 S HN 0.541 nan 8.310 nan 0.000 0.510 400 L N 1.555 122.631 121.223 -0.245 0.000 2.083 400 L HA 0.394 4.715 4.340 -0.033 0.000 0.209 400 L C -0.411 176.392 176.870 -0.112 0.000 1.083 400 L CA 1.928 56.703 54.840 -0.107 0.000 0.752 400 L CB -0.317 41.717 42.059 -0.042 0.000 0.899 400 L HN 0.522 nan 8.230 nan 0.000 0.433 401 L N 0.041 121.167 121.223 -0.162 0.000 2.381 401 L HA 0.426 4.746 4.340 -0.033 0.000 0.268 401 L C -0.658 176.151 176.870 -0.101 0.000 0.997 401 L CA -0.802 53.974 54.840 -0.106 0.000 0.818 401 L CB 1.386 43.401 42.059 -0.074 0.000 1.310 401 L HN -0.050 nan 8.230 nan 0.000 0.416 402 D N 1.840 122.198 120.400 -0.070 0.000 2.449 402 D HA 0.316 4.936 4.640 -0.033 0.000 0.236 402 D C -0.081 176.286 176.300 0.112 0.000 1.149 402 D CA 0.661 54.658 54.000 -0.006 0.000 0.878 402 D CB 0.605 41.319 40.800 -0.144 0.000 1.198 402 D HN 0.687 nan 8.370 nan 0.000 0.446 403 N N -0.792 118.034 118.700 0.209 0.000 3.378 403 N HA 0.193 4.913 4.740 -0.033 0.000 0.294 403 N C -1.455 174.120 175.510 0.108 0.000 1.544 403 N CA -0.892 52.285 53.050 0.212 0.000 0.872 403 N CB 0.089 38.593 38.487 0.030 0.000 1.670 403 N HN 0.202 nan 8.380 nan 0.000 0.551 404 F N 0.948 120.741 119.950 -0.262 0.000 2.487 404 F HA 0.277 4.784 4.527 -0.033 0.000 0.364 404 F C 0.728 176.132 175.800 -0.660 0.000 1.126 404 F CA -0.262 57.290 58.000 -0.746 0.000 1.135 404 F CB 0.444 39.001 39.000 -0.739 0.000 1.127 404 F HN 0.655 nan 8.300 nan 0.000 0.559 405 E N 7.415 127.097 120.200 -0.864 0.000 2.325 405 E HA 0.185 4.515 4.350 -0.033 0.000 0.295 405 E C -0.181 176.029 176.600 -0.651 0.000 1.461 405 E CA -0.137 55.899 56.400 -0.607 0.000 1.698 405 E CB -0.513 29.106 29.700 -0.134 0.000 1.496 405 E HN 0.728 nan 8.360 nan 0.000 0.474 406 W N 0.742 121.439 121.300 -1.005 0.000 2.152 406 W HA -0.472 4.168 4.660 -0.034 0.000 0.285 406 W C 1.779 178.065 176.519 -0.389 0.000 1.275 406 W CA 0.887 57.759 57.345 -0.789 0.000 1.220 406 W CB -1.682 27.512 29.460 -0.442 0.000 0.889 406 W HN 0.303 nan 8.180 nan 0.000 0.529 407 A N 0.152 123.231 122.820 0.433 0.000 2.172 407 A HA -0.121 4.179 4.320 -0.033 0.000 0.216 407 A C 1.591 179.253 177.584 0.130 0.000 1.154 407 A CA 1.904 54.177 52.037 0.395 0.000 0.701 407 A CB -0.556 18.749 19.000 0.508 0.000 0.789 407 A HN 0.464 nan 8.150 nan 0.000 0.465 408 E N -0.534 119.672 120.200 0.009 0.000 2.435 408 E HA 0.186 4.516 4.350 -0.033 0.000 0.195 408 E C 1.558 178.040 176.600 -0.197 0.000 1.029 408 E CA 0.608 56.970 56.400 -0.062 0.000 0.865 408 E CB -0.567 29.109 29.700 -0.040 0.000 0.833 408 E HN 0.629 nan 8.360 nan 0.000 0.510 409 G N 1.338 109.857 108.800 -0.469 0.000 2.582 409 G HA2 -0.359 3.581 3.960 -0.033 0.000 0.288 409 G HA3 -0.359 3.581 3.960 -0.033 0.000 0.288 409 G C 0.413 174.932 174.900 -0.634 0.000 1.247 409 G CA 0.539 45.248 45.100 -0.653 0.000 0.972 409 G HN 0.327 nan 8.290 nan 0.000 0.557 410 Y N 1.674 121.897 120.300 -0.127 0.000 2.490 410 Y HA 0.298 4.827 4.550 -0.034 0.000 0.281 410 Y C 2.898 178.783 175.900 -0.025 0.000 1.174 410 Y CA 1.143 59.165 58.100 -0.129 0.000 1.295 410 Y CB 0.157 38.408 38.460 -0.349 0.000 1.062 410 Y HN 0.603 nan 8.280 nan 0.000 0.522 411 S N -0.613 115.112 115.700 0.041 0.000 2.515 411 S HA -0.011 4.439 4.470 -0.033 0.000 0.231 411 S C 0.535 175.138 174.600 0.005 0.000 0.987 411 S CA 0.361 58.583 58.200 0.037 0.000 0.936 411 S CB -0.052 63.152 63.200 0.007 0.000 0.766 411 S HN -0.007 nan 8.310 nan 0.000 0.528 412 K N 1.589 121.984 120.400 -0.008 0.000 2.376 412 K HA 0.448 4.748 4.320 -0.033 0.000 0.257 412 K C -0.999 175.608 176.600 0.012 0.000 0.939 412 K CA -0.282 55.974 56.287 -0.052 0.000 0.809 412 K CB 1.880 34.347 32.500 -0.055 0.000 1.121 412 K HN 0.246 nan 8.250 nan 0.000 0.425 413 R N 2.488 122.929 120.500 -0.099 0.000 2.360 413 R HA 0.365 4.685 4.340 -0.033 0.000 0.318 413 R C 0.086 176.308 176.300 -0.131 0.000 0.950 413 R CA -0.292 55.787 56.100 -0.036 0.000 0.837 413 R CB 0.647 30.922 30.300 -0.040 0.000 1.165 413 R HN 0.525 nan 8.270 nan 0.000 0.458 414 F N 0.211 120.165 119.950 0.006 0.000 2.724 414 F HA 0.229 4.736 4.527 -0.034 0.000 0.306 414 F C 1.671 177.467 175.800 -0.007 0.000 1.100 414 F CA -0.260 57.769 58.000 0.047 0.000 1.255 414 F CB 0.818 39.964 39.000 0.244 0.000 1.072 414 F HN 0.631 nan 8.300 nan 0.000 0.589 415 G N 1.025 109.881 108.800 0.093 0.000 2.614 415 G HA2 0.236 4.176 3.960 -0.033 0.000 0.239 415 G HA3 0.236 4.176 3.960 -0.033 0.000 0.239 415 G C 0.994 175.913 174.900 0.031 0.000 1.240 415 G CA -0.220 44.882 45.100 0.004 0.000 0.842 415 G HN 0.412 nan 8.290 nan 0.000 0.584 416 I N -1.576 118.997 120.570 0.005 0.000 3.783 416 I HA 0.275 4.425 4.170 -0.033 0.000 0.310 416 I C -0.127 175.982 176.117 -0.014 0.000 1.274 416 I CA -0.118 61.193 61.300 0.018 0.000 1.294 416 I CB 0.168 38.180 38.000 0.019 0.000 1.051 416 I HN 0.027 nan 8.210 nan 0.000 0.435 417 V N 1.451 121.350 119.914 -0.024 0.000 2.417 417 V HA 0.291 4.391 4.120 -0.033 0.000 0.291 417 V C -0.629 175.469 176.094 0.008 0.000 1.024 417 V CA -0.670 61.617 62.300 -0.023 0.000 0.861 417 V CB 1.183 32.979 31.823 -0.046 0.000 0.985 417 V HN 0.185 nan 8.190 nan 0.000 0.436 418 Y N 4.366 124.609 120.300 -0.095 0.000 2.336 418 Y HA 0.536 5.066 4.550 -0.034 0.000 0.331 418 Y C -0.089 175.713 175.900 -0.164 0.000 1.211 418 Y CA 0.102 58.133 58.100 -0.116 0.000 1.346 418 Y CB 1.369 39.765 38.460 -0.106 0.000 1.271 418 Y HN 0.399 nan 8.280 nan 0.000 0.538 419 V N 5.759 125.324 119.914 -0.582 0.000 2.483 419 V HA 0.157 4.257 4.120 -0.033 0.000 0.297 419 V C -0.958 174.659 176.094 -0.796 0.000 1.027 419 V CA -1.073 60.898 62.300 -0.550 0.000 0.855 419 V CB 1.631 33.101 31.823 -0.588 0.000 0.995 419 V HN 0.711 nan 8.190 nan 0.000 0.424 420 D N 3.517 123.728 120.400 -0.316 0.000 2.380 420 D HA 0.211 4.831 4.640 -0.033 0.000 0.230 420 D C 0.351 176.520 176.300 -0.219 0.000 1.154 420 D CA -0.135 53.760 54.000 -0.175 0.000 0.859 420 D CB 1.017 41.841 40.800 0.039 0.000 1.045 420 D HN 0.480 nan 8.370 nan 0.000 0.495 421 Y N 1.614 121.864 120.300 -0.082 0.000 2.293 421 Y HA -0.197 4.334 4.550 -0.032 0.000 0.291 421 Y C 2.653 178.497 175.900 -0.093 0.000 1.137 421 Y CA 1.001 59.023 58.100 -0.130 0.000 1.202 421 Y CB -0.536 37.789 38.460 -0.226 0.000 0.990 421 Y HN 0.409 nan 8.280 nan 0.000 0.537 422 S N -1.234 114.512 115.700 0.075 0.000 2.400 422 S HA -0.191 4.259 4.470 -0.033 0.000 0.232 422 S C 1.842 176.453 174.600 0.018 0.000 1.025 422 S CA 1.708 59.931 58.200 0.037 0.000 0.993 422 S CB -0.948 62.272 63.200 0.033 0.000 0.808 422 S HN 0.630 nan 8.310 nan 0.000 0.478 423 T N -3.701 110.858 114.554 0.009 0.000 2.955 423 T HA 0.219 4.550 4.350 -0.033 0.000 0.251 423 T C 0.463 175.158 174.700 -0.008 0.000 1.002 423 T CA 0.183 62.282 62.100 -0.001 0.000 0.970 423 T CB 0.038 68.903 68.868 -0.004 0.000 1.091 423 T HN 0.114 nan 8.240 nan 0.000 0.495 424 Q N 0.333 120.123 119.800 -0.017 0.000 2.493 424 Q HA -0.130 4.190 4.340 -0.033 0.000 0.260 424 Q C -0.041 175.937 176.000 -0.037 0.000 0.873 424 Q CA 0.845 56.633 55.803 -0.024 0.000 1.150 424 Q CB -2.378 26.360 28.738 -0.001 0.000 1.393 424 Q HN 0.665 nan 8.270 nan 0.000 0.607 425 K N 0.811 121.190 120.400 -0.036 0.000 2.322 425 K HA 0.397 4.697 4.320 -0.033 0.000 0.283 425 K C -0.053 176.534 176.600 -0.022 0.000 1.042 425 K CA -0.257 56.015 56.287 -0.024 0.000 0.958 425 K CB 0.596 33.090 32.500 -0.010 0.000 0.984 425 K HN 0.154 nan 8.250 nan 0.000 0.473 426 R N 2.967 123.455 120.500 -0.021 0.000 2.308 426 R HA 0.487 4.807 4.340 -0.033 0.000 0.305 426 R C -0.322 175.981 176.300 0.006 0.000 1.053 426 R CA -0.330 55.762 56.100 -0.014 0.000 0.957 426 R CB 0.460 30.743 30.300 -0.029 0.000 1.022 426 R HN 0.672 nan 8.270 nan 0.000 0.461 427 I N 3.310 123.901 120.570 0.036 0.000 2.493 427 I HA 0.187 4.337 4.170 -0.033 0.000 0.279 427 I C -0.431 175.687 176.117 0.002 0.000 1.045 427 I CA -0.989 60.323 61.300 0.020 0.000 1.106 427 I CB 1.752 39.745 38.000 -0.011 0.000 1.216 427 I HN 0.194 nan 8.210 nan 0.000 0.459 428 V N 6.256 126.137 119.914 -0.054 0.000 2.843 428 V HA -0.072 4.028 4.120 -0.033 0.000 0.305 428 V C 0.707 176.699 176.094 -0.169 0.000 1.120 428 V CA 0.423 62.607 62.300 -0.193 0.000 1.254 428 V CB 0.081 31.639 31.823 -0.443 0.000 0.901 428 V HN 0.652 nan 8.190 nan 0.000 0.503 429 K N 2.872 123.176 120.400 -0.160 0.000 2.132 429 K HA 0.310 4.610 4.320 -0.033 0.000 0.241 429 K C 0.574 177.167 176.600 -0.010 0.000 1.000 429 K CA -0.852 55.409 56.287 -0.042 0.000 0.911 429 K CB 0.675 33.189 32.500 0.024 0.000 1.093 429 K HN 0.511 nan 8.250 nan 0.000 0.460 430 D N 0.513 121.011 120.400 0.163 0.000 2.104 430 D HA -0.179 4.441 4.640 -0.033 0.000 0.194 430 D C 1.864 178.334 176.300 0.284 0.000 0.994 430 D CA 1.886 56.078 54.000 0.321 0.000 0.830 430 D CB -0.409 40.559 40.800 0.279 0.000 0.959 430 D HN 0.570 nan 8.370 nan 0.000 0.452 431 S N -0.134 115.680 115.700 0.190 0.000 2.407 431 S HA -0.163 4.287 4.470 -0.033 0.000 0.235 431 S C 2.218 177.003 174.600 0.308 0.000 1.036 431 S CA 1.492 59.839 58.200 0.245 0.000 1.013 431 S CB -1.049 62.242 63.200 0.153 0.000 0.820 431 S HN 0.303 nan 8.310 nan 0.000 0.476 432 G N -0.071 108.795 108.800 0.110 0.000 2.403 432 G HA2 -0.028 3.912 3.960 -0.033 0.000 0.216 432 G HA3 -0.028 3.912 3.960 -0.033 0.000 0.216 432 G C 1.128 176.025 174.900 -0.005 0.000 1.154 432 G CA 0.712 45.815 45.100 0.004 0.000 0.784 432 G HN 0.616 nan 8.290 nan 0.000 0.538 433 Y N -1.332 119.080 120.300 0.186 0.000 2.243 433 Y HA 0.074 4.603 4.550 -0.035 0.000 0.293 433 Y C 2.427 178.418 175.900 0.151 0.000 1.124 433 Y CA 0.217 58.396 58.100 0.132 0.000 1.159 433 Y CB -0.700 37.824 38.460 0.107 0.000 1.008 433 Y HN 0.343 nan 8.280 nan 0.000 0.527 434 W N -0.396 121.021 121.300 0.196 0.000 2.342 434 W HA -0.326 4.319 4.660 -0.025 0.000 0.297 434 W C 2.210 178.781 176.519 0.087 0.000 1.213 434 W CA 1.987 59.405 57.345 0.121 0.000 1.251 434 W CB -0.661 28.874 29.460 0.126 0.000 1.136 434 W HN 0.191 nan 8.180 nan 0.000 0.526 435 Y N 0.286 120.683 120.300 0.163 0.000 2.337 435 Y HA -0.086 4.447 4.550 -0.028 0.000 0.293 435 Y C 2.746 178.511 175.900 -0.225 0.000 1.123 435 Y CA 1.925 59.983 58.100 -0.070 0.000 1.201 435 Y CB -1.016 37.548 38.460 0.174 0.000 1.011 435 Y HN -0.100 nan 8.280 nan 0.000 0.545 436 S N 0.206 115.849 115.700 -0.096 0.000 2.387 436 S HA -0.245 4.205 4.470 -0.033 0.000 0.230 436 S C 2.020 176.437 174.600 -0.305 0.000 1.035 436 S CA 1.663 59.761 58.200 -0.170 0.000 1.014 436 S CB -0.471 62.732 63.200 0.004 0.000 0.836 436 S HN 0.601 nan 8.310 nan 0.000 0.466 437 N N 0.654 119.151 118.700 -0.338 0.000 2.039 437 N HA -0.096 4.624 4.740 -0.033 0.000 0.193 437 N C 1.861 177.019 175.510 -0.587 0.000 1.044 437 N CA 1.743 54.547 53.050 -0.410 0.000 0.847 437 N CB -0.689 37.542 38.487 -0.427 0.000 1.030 437 N HN 0.261 nan 8.380 nan 0.000 0.422 438 V N 1.531 120.925 119.914 -0.866 0.000 2.250 438 V HA -0.258 3.842 4.120 -0.033 0.000 0.253 438 V C 2.565 177.949 176.094 -1.185 0.000 1.065 438 V CA 1.630 63.282 62.300 -1.080 0.000 1.039 438 V CB -0.807 30.196 31.823 -1.367 0.000 0.647 438 V HN 0.097 nan 8.190 nan 0.000 0.446 439 V N 0.128 119.307 119.914 -1.226 0.000 2.343 439 V HA -0.271 3.829 4.120 -0.033 0.000 0.247 439 V C 2.933 178.743 176.094 -0.474 0.000 1.051 439 V CA 2.696 64.396 62.300 -1.000 0.000 1.036 439 V CB -1.287 30.145 31.823 -0.652 0.000 0.654 439 V HN 0.706 nan 8.190 nan 0.000 0.451 440 K N 0.445 120.619 120.400 -0.377 0.000 2.057 440 K HA -0.213 4.087 4.320 -0.033 0.000 0.207 440 K C 1.651 178.146 176.600 -0.175 0.000 1.049 440 K CA 2.075 58.234 56.287 -0.213 0.000 0.931 440 K CB -1.203 31.185 32.500 -0.186 0.000 0.714 440 K HN 0.757 nan 8.250 nan 0.000 0.440 441 N N 0.099 118.654 118.700 -0.242 0.000 2.398 441 N HA -0.039 4.681 4.740 -0.033 0.000 0.188 441 N C 0.174 175.628 175.510 -0.094 0.000 1.122 441 N CA 0.217 53.166 53.050 -0.168 0.000 0.866 441 N CB 0.117 38.477 38.487 -0.213 0.000 0.970 441 N HN 0.529 nan 8.380 nan 0.000 0.462 442 N N 0.489 119.127 118.700 -0.104 0.000 2.707 442 N HA -0.191 4.529 4.740 -0.033 0.000 0.253 442 N C -0.401 175.267 175.510 0.263 0.000 0.998 442 N CA 1.044 54.196 53.050 0.170 0.000 0.751 442 N CB -1.069 37.599 38.487 0.302 0.000 0.920 442 N HN 0.521 nan 8.380 nan 0.000 0.539 443 G N -2.010 106.771 108.800 -0.032 0.000 2.333 443 G HA2 0.370 4.310 3.960 -0.033 0.000 0.288 443 G HA3 0.370 4.310 3.960 -0.033 0.000 0.288 443 G C -1.887 172.919 174.900 -0.158 0.000 1.286 443 G CA -0.703 44.485 45.100 0.147 0.000 0.865 443 G HN 0.255 nan 8.290 nan 0.000 0.506 444 L N 0.704 121.875 121.223 -0.086 0.000 2.343 444 L HA 0.795 5.115 4.340 -0.033 0.000 0.275 444 L C 0.703 177.480 176.870 -0.154 0.000 1.056 444 L CA 0.061 54.813 54.840 -0.147 0.000 0.804 444 L CB 0.988 43.014 42.059 -0.054 0.000 1.203 444 L HN 0.943 nan 8.230 nan 0.000 0.440 445 E N 0.000 120.123 120.200 -0.129 0.000 2.725 445 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 445 E CA 0.000 56.337 56.400 -0.104 0.000 0.976 445 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440