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 1jwl_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPVTLYDVAE YAGVSYQTVS RVVNQASHVS AKTREKVEAA MAELNYIPNR DATA SEQUENCE VAQQLAGKQS LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER DATA SEQUENCE SGVEACKTAV HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DATA SEQUENCE DQTPINSIIF SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW DATA SEQUENCE HKYLTRNQIQ PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL DATA SEQUENCE GAMRAITESG LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DATA SEQUENCE DRLLQLSQGQ AVKGNQLLPV SLVKRKTTL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.598 176.600 -0.003 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 P HA 0.586 nan 4.420 nan 0.000 0.273 3 P C 0.801 178.099 177.300 -0.003 0.000 1.193 3 P CA 0.400 63.498 63.100 -0.003 0.000 0.777 3 P CB -0.095 31.603 31.700 -0.004 0.000 0.803 4 V N 1.253 121.165 119.914 -0.003 0.000 2.434 4 V HA 0.546 4.666 4.120 0.000 0.000 0.281 4 V C 1.160 177.252 176.094 -0.003 0.000 1.005 4 V CA 0.811 63.109 62.300 -0.003 0.000 1.089 4 V CB -0.911 30.911 31.823 -0.003 0.000 0.978 4 V HN 1.309 nan 8.190 nan 0.000 0.474 5 T N 2.642 117.195 114.554 -0.003 0.000 2.732 5 T HA 0.638 4.988 4.350 0.000 0.000 0.287 5 T C 1.466 176.164 174.700 -0.002 0.000 0.993 5 T CA 0.616 62.715 62.100 -0.003 0.000 0.966 5 T CB 0.456 69.322 68.868 -0.002 0.000 1.047 5 T HN 1.949 nan 8.240 nan 0.000 0.527 6 L N -0.710 120.512 121.223 -0.002 0.000 2.395 6 L HA 0.379 4.719 4.340 0.000 0.000 0.218 6 L C 2.752 179.621 176.870 -0.002 0.000 1.130 6 L CA 1.994 56.833 54.840 -0.002 0.000 0.826 6 L CB -2.385 39.673 42.059 -0.002 0.000 0.941 6 L HN 1.062 nan 8.230 nan 0.000 0.451 7 Y N -0.657 119.642 120.300 -0.002 0.000 2.286 7 Y HA 0.055 4.605 4.550 0.000 0.000 0.293 7 Y C 2.522 178.421 175.900 -0.002 0.000 1.124 7 Y CA 2.105 60.204 58.100 -0.002 0.000 1.178 7 Y CB -1.260 37.199 38.460 -0.002 0.000 1.010 7 Y HN 0.584 nan 8.280 nan 0.000 0.536 8 D N 0.122 120.520 120.400 -0.002 0.000 2.178 8 D HA 0.049 4.689 4.640 0.000 0.000 0.201 8 D C 2.009 178.308 176.300 -0.002 0.000 0.980 8 D CA 2.081 56.080 54.000 -0.002 0.000 0.842 8 D CB -0.796 40.003 40.800 -0.002 0.000 0.948 8 D HN 0.963 nan 8.370 nan 0.000 0.472 9 V N -0.565 119.348 119.914 -0.002 0.000 3.306 9 V HA 0.512 4.632 4.120 0.000 0.000 0.264 9 V C 2.744 178.837 176.094 -0.002 0.000 1.149 9 V CA 1.840 64.139 62.300 -0.002 0.000 1.143 9 V CB -0.507 31.315 31.823 -0.002 0.000 0.767 9 V HN 0.570 nan 8.190 nan 0.000 0.476 10 A N 0.436 123.255 122.820 -0.002 0.000 1.872 10 A HA 0.069 4.389 4.320 0.000 0.000 0.214 10 A C 2.228 179.811 177.584 -0.001 0.000 1.187 10 A CA 2.214 54.251 52.037 -0.001 0.000 0.614 10 A CB -0.548 18.451 19.000 -0.001 0.000 0.826 10 A HN 0.845 nan 8.150 nan 0.000 0.442 11 E N -1.936 118.263 120.200 -0.001 0.000 2.112 11 E HA -0.033 4.317 4.350 0.000 0.000 0.190 11 E C 2.063 178.662 176.600 -0.001 0.000 0.979 11 E CA 1.166 57.565 56.400 -0.001 0.000 0.814 11 E CB -1.418 28.282 29.700 -0.001 0.000 0.762 11 E HN 1.264 nan 8.360 nan 0.000 0.460 12 Y N -0.925 119.374 120.300 -0.001 0.000 2.519 12 Y HA 0.612 5.162 4.550 0.000 0.000 0.311 12 Y C 2.080 177.979 175.900 -0.001 0.000 1.207 12 Y CA 1.067 59.167 58.100 -0.001 0.000 1.289 12 Y CB -0.574 37.885 38.460 -0.001 0.000 1.059 12 Y HN 0.636 nan 8.280 nan 0.000 0.507 13 A N -2.096 120.724 122.820 -0.001 0.000 2.591 13 A HA 0.459 4.779 4.320 0.000 0.000 0.204 13 A C 1.810 179.393 177.584 -0.001 0.000 1.410 13 A CA 0.576 52.612 52.037 -0.001 0.000 1.065 13 A CB -0.373 18.626 19.000 -0.001 0.000 1.362 13 A HN 1.916 nan 8.150 nan 0.000 0.566 14 G N -1.425 107.374 108.800 -0.001 0.000 2.147 14 G HA2 0.146 4.106 3.960 0.000 0.000 0.244 14 G HA3 0.146 4.106 3.960 0.000 0.000 0.244 14 G C 0.628 175.528 174.900 -0.001 0.000 1.005 14 G CA 0.834 45.933 45.100 -0.001 0.000 0.713 14 G HN 1.722 nan 8.290 nan 0.000 0.515 15 V N -2.019 117.894 119.914 -0.001 0.000 3.344 15 V HA 1.035 5.155 4.120 0.000 0.000 0.301 15 V C 0.727 176.821 176.094 -0.001 0.000 1.286 15 V CA 0.136 62.435 62.300 -0.001 0.000 1.028 15 V CB 1.051 32.873 31.823 -0.001 0.000 1.223 15 V HN 1.560 nan 8.190 nan 0.000 0.478 16 S N -2.560 113.139 115.700 -0.001 0.000 2.747 16 S HA 0.608 5.078 4.470 0.000 0.000 0.300 16 S C 0.782 175.381 174.600 -0.001 0.000 1.121 16 S CA 0.037 58.236 58.200 -0.001 0.000 0.995 16 S CB 0.337 63.536 63.200 -0.001 0.000 1.113 16 S HN 2.206 nan 8.310 nan 0.000 0.547 17 Y N -0.783 119.516 120.300 -0.001 0.000 2.421 17 Y HA 0.223 4.773 4.550 0.000 0.000 0.292 17 Y C 2.735 178.634 175.900 -0.002 0.000 1.136 17 Y CA 2.127 60.226 58.100 -0.002 0.000 1.255 17 Y CB -1.751 36.708 38.460 -0.002 0.000 0.991 17 Y HN 1.009 nan 8.280 nan 0.000 0.552 18 Q N -0.323 119.476 119.800 -0.001 0.000 2.163 18 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 18 Q C 2.379 178.378 176.000 -0.001 0.000 0.954 18 Q CA 2.393 58.195 55.803 -0.001 0.000 0.851 18 Q CB -1.812 26.925 28.738 -0.001 0.000 0.928 18 Q HN 0.866 nan 8.270 nan 0.000 0.459 19 T N 0.530 115.083 114.554 -0.001 0.000 2.684 19 T HA 0.106 4.456 4.350 0.000 0.000 0.267 19 T C 2.303 177.002 174.700 -0.001 0.000 1.036 19 T CA 3.438 65.537 62.100 -0.001 0.000 1.148 19 T CB -1.005 67.862 68.868 -0.001 0.000 0.863 19 T HN 1.012 nan 8.240 nan 0.000 0.436 20 V N 1.371 121.284 119.914 -0.002 0.000 2.407 20 V HA 0.205 4.325 4.120 0.000 0.000 0.248 20 V C 3.097 179.190 176.094 -0.002 0.000 1.055 20 V CA 3.160 65.459 62.300 -0.002 0.000 1.049 20 V CB -1.483 30.338 31.823 -0.002 0.000 0.662 20 V HN 0.721 nan 8.190 nan 0.000 0.455 21 S N 0.360 116.059 115.700 -0.002 0.000 2.370 21 S HA -0.222 4.248 4.470 0.000 0.000 0.226 21 S C 2.412 177.011 174.600 -0.002 0.000 1.033 21 S CA 3.477 61.675 58.200 -0.002 0.000 1.011 21 S CB -0.613 62.586 63.200 -0.002 0.000 0.852 21 S HN 0.968 nan 8.310 nan 0.000 0.457 22 R N 0.486 120.986 120.500 -0.002 0.000 2.088 22 R HA 0.213 4.553 4.340 0.000 0.000 0.232 22 R C 2.783 179.082 176.300 -0.002 0.000 1.136 22 R CA 2.439 58.538 56.100 -0.002 0.000 0.926 22 R CB -1.968 28.331 30.300 -0.001 0.000 0.837 22 R HN 1.110 nan 8.270 nan 0.000 0.429 23 V N 0.744 120.657 119.914 -0.002 0.000 2.278 23 V HA -0.064 4.056 4.120 0.000 0.000 0.251 23 V C 3.008 179.101 176.094 -0.002 0.000 1.062 23 V CA 3.965 66.264 62.300 -0.002 0.000 1.038 23 V CB -1.294 30.528 31.823 -0.002 0.000 0.646 23 V HN 0.765 nan 8.190 nan 0.000 0.447 24 V N 0.365 120.277 119.914 -0.002 0.000 2.343 24 V HA -0.219 3.901 4.120 0.000 0.000 0.247 24 V C 2.244 178.336 176.094 -0.002 0.000 1.051 24 V CA 3.601 65.900 62.300 -0.002 0.000 1.036 24 V CB -1.665 30.156 31.823 -0.002 0.000 0.654 24 V HN 0.889 nan 8.190 nan 0.000 0.451 25 N N -0.339 118.360 118.700 -0.002 0.000 2.362 25 N HA 0.400 5.140 4.740 0.000 0.000 0.204 25 N C 1.241 176.750 175.510 -0.002 0.000 1.166 25 N CA 1.759 54.807 53.050 -0.002 0.000 0.831 25 N CB -0.334 38.152 38.487 -0.002 0.000 1.008 25 N HN 2.068 nan 8.380 nan 0.000 0.472 26 Q N -2.538 117.261 119.800 -0.002 0.000 2.494 26 Q HA 0.087 4.427 4.340 0.000 0.000 0.272 26 Q C 0.986 176.985 176.000 -0.002 0.000 1.145 26 Q CA 1.321 57.123 55.803 -0.002 0.000 0.943 26 Q CB -2.954 25.783 28.738 -0.002 0.000 1.338 26 Q HN 2.543 nan 8.270 nan 0.000 0.492 27 A N -1.168 121.651 122.820 -0.002 0.000 2.657 27 A HA 0.475 4.795 4.320 0.000 0.000 0.224 27 A C 0.993 178.576 177.584 -0.001 0.000 1.315 27 A CA 1.238 53.274 52.037 -0.001 0.000 1.165 27 A CB -0.361 18.638 19.000 -0.001 0.000 1.042 27 A HN 2.521 nan 8.150 nan 0.000 0.504 28 S N 0.096 115.795 115.700 -0.001 0.000 2.438 28 S HA 0.723 5.193 4.470 0.000 0.000 0.316 28 S C 0.291 174.890 174.600 -0.001 0.000 1.084 28 S CA 1.275 59.474 58.200 -0.001 0.000 1.107 28 S CB -0.263 62.937 63.200 -0.001 0.000 0.981 28 S HN 2.728 nan 8.310 nan 0.000 0.466 29 H N -1.468 117.602 119.070 -0.001 0.000 3.905 29 H HA 0.408 4.964 4.556 0.000 0.000 0.316 29 H C -0.419 174.909 175.328 -0.001 0.000 0.831 29 H CA -0.221 55.827 56.048 -0.001 0.000 0.929 29 H CB -1.924 27.837 29.762 -0.001 0.000 1.374 29 H HN 2.548 nan 8.280 nan 0.000 0.337 30 V N 1.226 121.139 119.914 -0.001 0.000 2.888 30 V HA 0.969 5.089 4.120 0.000 0.000 0.309 30 V C 1.185 177.278 176.094 -0.001 0.000 1.114 30 V CA 0.034 62.333 62.300 -0.001 0.000 0.940 30 V CB 1.687 33.509 31.823 -0.001 0.000 1.021 30 V HN 2.450 nan 8.190 nan 0.000 0.426 31 S N 2.654 118.354 115.700 -0.001 0.000 2.988 31 S HA 0.488 4.958 4.470 0.000 0.000 0.237 31 S C 1.628 176.228 174.600 -0.001 0.000 0.989 31 S CA 1.582 59.781 58.200 -0.001 0.000 1.054 31 S CB -0.952 62.247 63.200 -0.001 0.000 0.818 31 S HN 2.856 nan 8.310 nan 0.000 0.526 32 A N 0.168 122.987 122.820 -0.001 0.000 4.725 32 A HA -0.335 3.985 4.320 0.000 0.000 0.343 32 A C 2.127 179.710 177.584 -0.001 0.000 1.760 32 A CA 3.492 55.528 52.037 -0.001 0.000 0.747 32 A CB -1.980 17.020 19.000 -0.001 0.000 1.450 32 A HN 1.757 nan 8.150 nan 0.000 0.454 33 K N -0.935 119.465 120.400 -0.001 0.000 2.442 33 K HA 0.270 4.590 4.320 0.000 0.000 0.198 33 K C 2.763 179.363 176.600 -0.001 0.000 1.042 33 K CA 2.416 58.703 56.287 -0.001 0.000 0.958 33 K CB -1.971 30.528 32.500 -0.001 0.000 0.766 33 K HN 2.048 nan 8.250 nan 0.000 0.474 34 T N 0.387 114.941 114.554 -0.001 0.000 2.777 34 T HA 0.011 4.361 4.350 0.000 0.000 0.266 34 T C 2.461 177.160 174.700 -0.001 0.000 1.040 34 T CA 2.679 64.778 62.100 -0.001 0.000 1.141 34 T CB -0.523 68.344 68.868 -0.001 0.000 0.868 34 T HN 0.569 nan 8.240 nan 0.000 0.444 35 R N 0.977 121.476 120.500 -0.001 0.000 2.115 35 R HA 0.236 4.576 4.340 0.000 0.000 0.230 35 R C 2.420 178.719 176.300 -0.001 0.000 1.111 35 R CA 2.007 58.106 56.100 -0.001 0.000 0.976 35 R CB -1.772 28.527 30.300 -0.001 0.000 0.870 35 R HN 0.784 nan 8.270 nan 0.000 0.445 36 E N 0.306 120.505 120.200 -0.001 0.000 2.150 36 E HA -0.061 4.289 4.350 0.000 0.000 0.193 36 E C 2.406 179.005 176.600 -0.001 0.000 0.985 36 E CA 1.956 58.355 56.400 -0.001 0.000 0.814 36 E CB -0.790 28.909 29.700 -0.001 0.000 0.752 36 E HN 0.811 nan 8.360 nan 0.000 0.466 37 K N 0.048 120.447 120.400 -0.001 0.000 2.137 37 K HA 0.503 4.823 4.320 0.000 0.000 0.202 37 K C 2.671 179.270 176.600 -0.001 0.000 1.052 37 K CA 1.307 57.593 56.287 -0.001 0.000 0.961 37 K CB -1.310 31.189 32.500 -0.001 0.000 0.741 37 K HN 0.867 nan 8.250 nan 0.000 0.452 38 V N 1.162 121.075 119.914 -0.001 0.000 2.358 38 V HA -0.050 4.070 4.120 0.000 0.000 0.246 38 V C 2.533 178.626 176.094 -0.002 0.000 1.047 38 V CA 3.069 65.368 62.300 -0.001 0.000 1.035 38 V CB -1.353 30.469 31.823 -0.001 0.000 0.658 38 V HN 0.608 nan 8.190 nan 0.000 0.452 39 E N 0.392 120.591 120.200 -0.002 0.000 2.153 39 E HA 0.013 4.363 4.350 0.000 0.000 0.194 39 E C 2.300 178.899 176.600 -0.002 0.000 0.988 39 E CA 1.989 58.388 56.400 -0.002 0.000 0.811 39 E CB -0.813 28.886 29.700 -0.002 0.000 0.746 39 E HN 1.218 nan 8.360 nan 0.000 0.466 40 A N 0.442 123.261 122.820 -0.002 0.000 1.968 40 A HA 0.409 4.729 4.320 0.000 0.000 0.217 40 A C 2.739 180.322 177.584 -0.002 0.000 1.169 40 A CA 1.793 53.829 52.037 -0.001 0.000 0.638 40 A CB -0.373 18.626 19.000 -0.001 0.000 0.812 40 A HN 0.876 nan 8.150 nan 0.000 0.446 41 A N -0.981 121.838 122.820 -0.002 0.000 1.897 41 A HA 0.173 4.493 4.320 0.000 0.000 0.215 41 A C 2.470 180.053 177.584 -0.002 0.000 1.181 41 A CA 2.577 54.613 52.037 -0.002 0.000 0.620 41 A CB -0.691 18.308 19.000 -0.002 0.000 0.821 41 A HN 1.016 nan 8.150 nan 0.000 0.443 42 M N -1.037 118.562 119.600 -0.002 0.000 2.447 42 M HA 0.491 4.971 4.480 0.000 0.000 0.264 42 M C 2.411 178.710 176.300 -0.002 0.000 1.095 42 M CA 1.808 57.107 55.300 -0.002 0.000 1.125 42 M CB -1.883 30.716 32.600 -0.002 0.000 1.389 42 M HN 0.724 nan 8.290 nan 0.000 0.459 43 A N 0.857 123.676 122.820 -0.002 0.000 1.897 43 A HA 0.181 4.501 4.320 0.000 0.000 0.215 43 A C 2.153 179.736 177.584 -0.002 0.000 1.181 43 A CA 2.100 54.136 52.037 -0.002 0.000 0.620 43 A CB -1.132 17.867 19.000 -0.002 0.000 0.821 43 A HN 0.865 nan 8.150 nan 0.000 0.443 44 E N -0.742 119.457 120.200 -0.002 0.000 2.208 44 E HA 0.215 4.565 4.350 0.000 0.000 0.193 44 E C 2.029 178.628 176.600 -0.002 0.000 0.988 44 E CA 1.635 58.034 56.400 -0.002 0.000 0.828 44 E CB -1.320 28.379 29.700 -0.002 0.000 0.763 44 E HN 1.055 nan 8.360 nan 0.000 0.478 45 L N -1.180 120.042 121.223 -0.002 0.000 2.116 45 L HA 0.546 4.886 4.340 0.000 0.000 0.200 45 L C 2.124 178.992 176.870 -0.002 0.000 1.084 45 L CA 2.533 57.371 54.840 -0.002 0.000 0.766 45 L CB -1.521 40.537 42.059 -0.002 0.000 0.930 45 L HN 1.475 nan 8.230 nan 0.000 0.453 46 N N -2.857 115.842 118.700 -0.002 0.000 4.977 46 N HA 0.407 5.147 4.740 0.000 0.000 0.292 46 N C -0.346 175.162 175.510 -0.003 0.000 0.885 46 N CA 0.493 53.541 53.050 -0.003 0.000 0.656 46 N CB -2.425 36.061 38.487 -0.003 0.000 1.689 46 N HN 2.277 nan 8.380 nan 0.000 0.687 47 Y N -0.772 119.526 120.300 -0.003 0.000 2.350 47 Y HA 0.888 5.438 4.550 0.000 0.000 0.340 47 Y C 0.835 176.733 175.900 -0.003 0.000 1.006 47 Y CA -0.445 57.653 58.100 -0.003 0.000 1.166 47 Y CB 0.584 39.042 38.460 -0.003 0.000 1.168 47 Y HN 1.989 nan 8.280 nan 0.000 0.502 48 I N 3.154 123.722 120.570 -0.003 0.000 2.495 48 I HA 0.773 4.943 4.170 0.000 0.000 0.277 48 I C -0.922 175.193 176.117 -0.004 0.000 1.045 48 I CA -2.066 59.232 61.300 -0.004 0.000 1.135 48 I CB 0.287 38.284 38.000 -0.004 0.000 1.241 48 I HN 1.240 nan 8.210 nan 0.000 0.469 49 P HA 0.408 nan 4.420 nan 0.000 0.255 49 P C 0.404 177.701 177.300 -0.005 0.000 1.161 49 P CA 0.878 63.976 63.100 -0.004 0.000 0.768 49 P CB -0.728 30.970 31.700 -0.004 0.000 0.746 50 N N 2.603 121.300 118.700 -0.005 0.000 2.454 50 N HA 0.359 5.099 4.740 0.000 0.000 0.285 50 N C 1.733 177.240 175.510 -0.005 0.000 1.233 50 N CA 0.825 53.872 53.050 -0.005 0.000 1.036 50 N CB -0.478 38.006 38.487 -0.005 0.000 1.423 50 N HN 0.952 nan 8.380 nan 0.000 0.495 51 R N 0.598 121.095 120.500 -0.006 0.000 2.226 51 R HA -0.014 4.326 4.340 0.000 0.000 0.246 51 R C 2.560 178.856 176.300 -0.007 0.000 1.161 51 R CA 2.170 58.266 56.100 -0.006 0.000 0.997 51 R CB -1.643 28.653 30.300 -0.007 0.000 0.870 51 R HN 1.303 nan 8.270 nan 0.000 0.465 52 V N -0.646 119.264 119.914 -0.007 0.000 2.407 52 V HA 0.131 4.251 4.120 0.000 0.000 0.248 52 V C 2.746 178.836 176.094 -0.006 0.000 1.055 52 V CA 2.966 65.261 62.300 -0.007 0.000 1.049 52 V CB -1.043 30.776 31.823 -0.008 0.000 0.662 52 V HN 0.695 nan 8.190 nan 0.000 0.455 53 A N -0.959 121.858 122.820 -0.006 0.000 1.935 53 A HA 0.139 4.459 4.320 0.000 0.000 0.214 53 A C 2.334 179.915 177.584 -0.004 0.000 1.178 53 A CA 2.094 54.128 52.037 -0.005 0.000 0.640 53 A CB -0.619 18.378 19.000 -0.004 0.000 0.825 53 A HN 1.003 nan 8.150 nan 0.000 0.447 54 Q N -1.627 118.171 119.800 -0.005 0.000 2.096 54 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 54 Q C 2.322 178.320 176.000 -0.004 0.000 0.982 54 Q CA 3.138 58.938 55.803 -0.004 0.000 0.850 54 Q CB -1.564 27.172 28.738 -0.005 0.000 0.901 54 Q HN 0.982 nan 8.270 nan 0.000 0.422 55 Q N -0.501 119.296 119.800 -0.005 0.000 2.016 55 Q HA 0.188 4.528 4.340 0.000 0.000 0.200 55 Q C 2.713 178.711 176.000 -0.004 0.000 0.978 55 Q CA 3.172 58.972 55.803 -0.005 0.000 0.833 55 Q CB -1.589 27.145 28.738 -0.006 0.000 0.895 55 Q HN 1.445 nan 8.270 nan 0.000 0.427 56 L N 0.111 121.332 121.223 -0.004 0.000 2.127 56 L HA 0.391 4.731 4.340 0.000 0.000 0.211 56 L C 2.868 179.736 176.870 -0.003 0.000 1.089 56 L CA 2.554 57.392 54.840 -0.003 0.000 0.757 56 L CB -1.829 40.228 42.059 -0.004 0.000 0.899 56 L HN 0.849 nan 8.230 nan 0.000 0.434 57 A N -1.387 121.431 122.820 -0.003 0.000 2.168 57 A HA 0.362 4.682 4.320 0.000 0.000 0.215 57 A C 2.230 179.812 177.584 -0.002 0.000 1.152 57 A CA 1.394 53.430 52.037 -0.002 0.000 0.716 57 A CB -0.657 18.341 19.000 -0.003 0.000 0.794 57 A HN 2.177 nan 8.150 nan 0.000 0.465 58 G N -3.115 105.684 108.800 -0.002 0.000 2.192 58 G HA2 0.188 4.148 3.960 0.000 0.000 0.193 58 G HA3 0.188 4.148 3.960 0.000 0.000 0.193 58 G C 0.366 175.265 174.900 -0.002 0.000 0.999 58 G CA 0.579 45.678 45.100 -0.002 0.000 0.659 58 G HN 1.297 nan 8.290 nan 0.000 0.503 59 K N 0.181 120.580 120.400 -0.003 0.000 2.395 59 K HA 0.688 5.008 4.320 0.000 0.000 0.283 59 K C 0.561 177.159 176.600 -0.003 0.000 1.068 59 K CA 1.315 57.600 56.287 -0.003 0.000 1.039 59 K CB -0.576 31.922 32.500 -0.004 0.000 0.924 59 K HN 1.939 nan 8.250 nan 0.000 0.468 60 Q N 1.244 121.042 119.800 -0.003 0.000 2.337 60 Q HA 0.501 4.841 4.340 0.000 0.000 0.255 60 Q C 0.527 176.524 176.000 -0.004 0.000 1.205 60 Q CA 0.267 56.068 55.803 -0.003 0.000 0.902 60 Q CB -0.632 28.104 28.738 -0.003 0.000 1.433 60 Q HN 1.505 nan 8.270 nan 0.000 0.471 61 S N 2.534 118.231 115.700 -0.005 0.000 2.566 61 S HA 0.569 5.039 4.470 0.000 0.000 0.324 61 S C 0.446 175.042 174.600 -0.007 0.000 1.081 61 S CA -0.801 57.395 58.200 -0.006 0.000 1.105 61 S CB -0.029 63.167 63.200 -0.006 0.000 0.981 61 S HN 1.255 nan 8.310 nan 0.000 0.464 62 L N 2.710 123.929 121.223 -0.007 0.000 2.717 62 L HA 0.239 4.579 4.340 0.000 0.000 0.281 62 L C -0.033 176.831 176.870 -0.010 0.000 1.329 62 L CA -0.292 54.544 54.840 -0.008 0.000 1.202 62 L CB -0.844 41.210 42.059 -0.007 0.000 1.425 62 L HN 0.571 nan 8.230 nan 0.000 0.438 63 L N 5.040 126.257 121.223 -0.010 0.000 2.295 63 L HA 0.414 4.754 4.340 0.000 0.000 0.288 63 L C 0.001 176.862 176.870 -0.016 0.000 1.079 63 L CA -0.296 54.536 54.840 -0.012 0.000 0.830 63 L CB 0.935 42.987 42.059 -0.012 0.000 1.200 63 L HN 0.542 nan 8.230 nan 0.000 0.438 64 I N 4.919 125.478 120.570 -0.018 0.000 2.396 64 I HA 0.198 4.368 4.170 0.000 0.000 0.289 64 I C 1.039 177.140 176.117 -0.026 0.000 1.056 64 I CA -0.150 61.137 61.300 -0.023 0.000 1.365 64 I CB 1.191 39.178 38.000 -0.022 0.000 1.407 64 I HN 0.601 nan 8.210 nan 0.000 0.509 65 G N 5.492 114.273 108.800 -0.032 0.000 2.367 65 G HA2 0.579 4.539 3.960 0.000 0.000 0.314 65 G HA3 0.579 4.539 3.960 0.000 0.000 0.314 65 G C -0.872 174.001 174.900 -0.044 0.000 1.130 65 G CA -0.297 44.782 45.100 -0.035 0.000 0.864 65 G HN 0.380 nan 8.290 nan 0.000 0.486 66 V N 1.098 120.989 119.914 -0.039 0.000 2.524 66 V HA 0.633 4.753 4.120 0.000 0.000 0.297 66 V C 0.147 176.222 176.094 -0.032 0.000 1.035 66 V CA -0.872 61.403 62.300 -0.041 0.000 0.867 66 V CB 1.395 33.200 31.823 -0.030 0.000 1.004 66 V HN 1.124 nan 8.190 nan 0.000 0.426 67 A N 3.335 126.131 122.820 -0.039 0.000 2.276 67 A HA 0.865 5.185 4.320 0.000 0.000 0.316 67 A C -0.035 177.569 177.584 0.033 0.000 1.229 67 A CA -0.296 51.730 52.037 -0.018 0.000 0.851 67 A CB 1.331 20.300 19.000 -0.053 0.000 1.165 67 A HN 0.806 nan 8.150 nan 0.000 0.513 68 T N 1.048 115.644 114.554 0.070 0.000 2.883 68 T HA 0.580 4.930 4.350 0.000 0.000 0.301 68 T C 0.162 174.961 174.700 0.165 0.000 1.158 68 T CA -0.293 61.869 62.100 0.104 0.000 1.007 68 T CB 1.126 70.016 68.868 0.037 0.000 1.186 68 T HN 0.670 nan 8.240 nan 0.000 0.499 69 S N 1.500 117.285 115.700 0.140 0.000 2.608 69 S HA 0.359 4.829 4.470 0.000 0.000 0.261 69 S C 0.401 175.035 174.600 0.056 0.000 1.314 69 S CA -0.510 57.751 58.200 0.102 0.000 0.992 69 S CB 0.850 64.026 63.200 -0.040 0.000 0.935 69 S HN 0.855 nan 8.310 nan 0.000 0.564 70 S N -0.049 115.682 115.700 0.051 0.000 2.573 70 S HA -0.016 4.454 4.470 0.000 0.000 0.297 70 S C 1.064 175.661 174.600 -0.006 0.000 1.280 70 S CA -0.328 57.889 58.200 0.029 0.000 1.061 70 S CB -0.348 62.872 63.200 0.033 0.000 0.812 70 S HN 0.551 nan 8.310 nan 0.000 0.500 71 L N 4.410 125.626 121.223 -0.012 0.000 2.465 71 L HA 0.008 4.348 4.340 0.000 0.000 0.224 71 L C 2.507 179.352 176.870 -0.041 0.000 1.145 71 L CA 0.867 55.685 54.840 -0.038 0.000 0.834 71 L CB -0.589 41.450 42.059 -0.033 0.000 0.944 71 L HN 0.865 nan 8.230 nan 0.000 0.451 72 A N -0.113 122.697 122.820 -0.018 0.000 2.172 72 A HA 0.034 4.354 4.320 0.000 0.000 0.216 72 A C 1.042 178.621 177.584 -0.009 0.000 1.154 72 A CA 0.540 52.573 52.037 -0.006 0.000 0.701 72 A CB -0.399 18.608 19.000 0.011 0.000 0.789 72 A HN 0.293 nan 8.150 nan 0.000 0.465 73 L N -1.364 119.838 121.223 -0.034 0.000 2.312 73 L HA 0.298 4.638 4.340 0.000 0.000 0.281 73 L C 1.482 178.295 176.870 -0.094 0.000 1.070 73 L CA -0.699 54.109 54.840 -0.053 0.000 0.805 73 L CB 0.802 42.807 42.059 -0.091 0.000 1.174 73 L HN 0.455 nan 8.230 nan 0.000 0.434 74 H N 3.101 122.067 119.070 -0.174 0.000 2.355 74 H HA -0.286 4.270 4.556 -0.000 0.000 0.293 74 H C 1.871 176.962 175.328 -0.394 0.000 1.060 74 H CA 2.546 58.453 56.048 -0.235 0.000 1.167 74 H CB 0.147 29.788 29.762 -0.200 0.000 1.376 74 H HN 0.789 nan 8.280 nan 0.000 0.549 75 A N 0.460 122.974 122.820 -0.510 0.000 1.903 75 A HA -0.163 4.157 4.320 0.000 0.000 0.219 75 A C -0.039 177.243 177.584 -0.503 0.000 1.191 75 A CA 2.132 53.697 52.037 -0.785 0.000 0.638 75 A CB -1.656 17.174 19.000 -0.284 0.000 0.823 75 A HN 0.509 nan 8.150 nan 0.000 0.451 76 P HA -0.221 nan 4.420 nan 0.000 0.213 76 P C 2.146 179.325 177.300 -0.203 0.000 1.170 76 P CA 2.428 65.421 63.100 -0.177 0.000 0.902 76 P CB -0.292 31.336 31.700 -0.120 0.000 0.789 77 S N -0.720 114.836 115.700 -0.240 0.000 2.359 77 S HA -0.295 4.175 4.470 0.000 0.000 0.223 77 S C 2.072 176.517 174.600 -0.259 0.000 1.039 77 S CA 1.293 59.364 58.200 -0.216 0.000 1.042 77 S CB -1.615 61.460 63.200 -0.207 0.000 0.915 77 S HN 0.055 nan 8.310 nan 0.000 0.439 78 Q N 1.305 120.839 119.800 -0.442 0.000 2.096 78 Q HA -0.079 4.261 4.340 0.000 0.000 0.208 78 Q C 2.398 178.279 176.000 -0.197 0.000 0.993 78 Q CA 1.829 57.387 55.803 -0.409 0.000 0.862 78 Q CB -0.776 27.480 28.738 -0.804 0.000 0.915 78 Q HN 0.714 nan 8.270 nan 0.000 0.416 79 I N -0.264 120.199 120.570 -0.178 0.000 2.163 79 I HA -0.232 3.938 4.170 0.000 0.000 0.240 79 I C 2.386 178.485 176.117 -0.031 0.000 1.081 79 I CA 0.710 61.995 61.300 -0.025 0.000 1.353 79 I CB -0.395 37.618 38.000 0.021 0.000 1.054 79 I HN -0.027 nan 8.210 nan 0.000 0.407 80 V N 1.164 121.043 119.914 -0.058 0.000 2.324 80 V HA -0.363 3.757 4.120 0.000 0.000 0.250 80 V C 2.695 178.766 176.094 -0.039 0.000 1.060 80 V CA 2.069 64.344 62.300 -0.042 0.000 1.042 80 V CB -1.067 30.726 31.823 -0.049 0.000 0.650 80 V HN 0.522 nan 8.190 nan 0.000 0.450 81 A N 0.182 122.969 122.820 -0.055 0.000 1.842 81 A HA -0.248 4.072 4.320 0.000 0.000 0.217 81 A C 2.474 180.045 177.584 -0.021 0.000 1.206 81 A CA 2.704 54.715 52.037 -0.044 0.000 0.630 81 A CB -1.240 17.722 19.000 -0.063 0.000 0.839 81 A HN 0.649 nan 8.150 nan 0.000 0.447 82 A N -0.563 122.253 122.820 -0.008 0.000 1.986 82 A HA -0.128 4.192 4.320 0.000 0.000 0.220 82 A C 2.135 179.724 177.584 0.008 0.000 1.171 82 A CA 1.697 53.742 52.037 0.014 0.000 0.640 82 A CB -0.684 18.343 19.000 0.046 0.000 0.811 82 A HN 0.556 nan 8.150 nan 0.000 0.451 83 I N -0.607 119.964 120.570 0.001 0.000 2.072 83 I HA -0.290 3.880 4.170 0.000 0.000 0.235 83 I C 2.513 178.626 176.117 -0.008 0.000 1.058 83 I CA 1.810 63.108 61.300 -0.003 0.000 1.320 83 I CB -0.425 37.570 38.000 -0.009 0.000 1.047 83 I HN 0.298 nan 8.210 nan 0.000 0.397 84 K N 0.438 120.831 120.400 -0.012 0.000 2.034 84 K HA -0.263 4.057 4.320 0.000 0.000 0.214 84 K C 2.269 178.864 176.600 -0.009 0.000 1.051 84 K CA 2.066 58.345 56.287 -0.013 0.000 0.931 84 K CB -0.504 31.987 32.500 -0.016 0.000 0.715 84 K HN 0.273 nan 8.250 nan 0.000 0.446 85 S N 1.224 116.920 115.700 -0.008 0.000 2.427 85 S HA -0.287 4.183 4.470 0.000 0.000 0.231 85 S C 2.081 176.679 174.600 -0.003 0.000 1.045 85 S CA 2.211 60.408 58.200 -0.004 0.000 1.154 85 S CB -0.319 62.881 63.200 -0.001 0.000 1.093 85 S HN 0.292 nan 8.310 nan 0.000 0.422 86 R N 1.712 122.212 120.500 -0.001 0.000 2.139 86 R HA 0.022 4.362 4.340 0.000 0.000 0.243 86 R C 2.187 178.485 176.300 -0.004 0.000 1.145 86 R CA 2.100 58.199 56.100 -0.001 0.000 0.976 86 R CB -1.370 28.930 30.300 0.001 0.000 0.866 86 R HN 0.463 nan 8.270 nan 0.000 0.449 87 A N 0.758 123.575 122.820 -0.006 0.000 1.858 87 A HA -0.172 4.148 4.320 0.000 0.000 0.216 87 A C 1.882 179.462 177.584 -0.007 0.000 1.190 87 A CA 1.853 53.885 52.037 -0.008 0.000 0.617 87 A CB -0.810 18.184 19.000 -0.010 0.000 0.827 87 A HN 0.462 nan 8.150 nan 0.000 0.443 88 D N -0.861 119.535 120.400 -0.007 0.000 2.133 88 D HA -0.217 4.423 4.640 0.000 0.000 0.195 88 D C 2.002 178.299 176.300 -0.005 0.000 0.997 88 D CA 1.738 55.734 54.000 -0.006 0.000 0.840 88 D CB -0.426 40.370 40.800 -0.006 0.000 0.947 88 D HN 0.707 nan 8.370 nan 0.000 0.452 89 Q N -0.132 119.665 119.800 -0.004 0.000 2.291 89 Q HA -0.073 4.267 4.340 0.000 0.000 0.206 89 Q C 1.574 177.572 176.000 -0.004 0.000 0.976 89 Q CA 0.659 56.461 55.803 -0.003 0.000 0.875 89 Q CB 0.093 28.830 28.738 -0.002 0.000 0.927 89 Q HN 0.303 nan 8.270 nan 0.000 0.450 90 L N -1.167 120.054 121.223 -0.004 0.000 2.769 90 L HA 0.310 4.650 4.340 0.000 0.000 0.240 90 L C 0.905 177.772 176.870 -0.005 0.000 1.163 90 L CA 0.226 55.063 54.840 -0.005 0.000 0.962 90 L CB 0.543 42.599 42.059 -0.005 0.000 1.258 90 L HN 0.363 nan 8.230 nan 0.000 0.513 91 G N 1.078 109.875 108.800 -0.005 0.000 2.179 91 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 91 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 91 G C 0.274 175.171 174.900 -0.006 0.000 1.010 91 G CA 0.348 45.444 45.100 -0.005 0.000 0.736 91 G HN 0.503 nan 8.290 nan 0.000 0.513 92 A N -0.528 122.288 122.820 -0.007 0.000 2.312 92 A HA 0.868 5.188 4.320 0.000 0.000 0.326 92 A C 0.528 178.106 177.584 -0.009 0.000 1.172 92 A CA 0.674 52.706 52.037 -0.008 0.000 0.821 92 A CB 1.397 20.392 19.000 -0.009 0.000 1.166 92 A HN 1.236 nan 8.150 nan 0.000 0.493 93 S N 0.283 115.977 115.700 -0.010 0.000 2.652 93 S HA 0.642 5.112 4.470 0.000 0.000 0.270 93 S C -0.597 173.995 174.600 -0.013 0.000 1.243 93 S CA -0.309 57.884 58.200 -0.011 0.000 0.999 93 S CB 0.650 63.844 63.200 -0.011 0.000 0.973 93 S HN 0.920 nan 8.310 nan 0.000 0.544 94 V N 3.140 123.045 119.914 -0.014 0.000 2.610 94 V HA 0.456 4.576 4.120 0.000 0.000 0.298 94 V C -0.563 175.521 176.094 -0.017 0.000 1.067 94 V CA -0.769 61.521 62.300 -0.017 0.000 0.894 94 V CB 1.479 33.292 31.823 -0.017 0.000 1.015 94 V HN 0.678 nan 8.190 nan 0.000 0.432 95 V N 6.993 126.895 119.914 -0.019 0.000 2.483 95 V HA 0.875 4.995 4.120 0.000 0.000 0.295 95 V C -0.539 175.542 176.094 -0.022 0.000 1.035 95 V CA -0.238 62.050 62.300 -0.020 0.000 0.896 95 V CB 2.019 33.830 31.823 -0.020 0.000 0.986 95 V HN 1.016 nan 8.190 nan 0.000 0.447 96 V N 4.176 124.078 119.914 -0.020 0.000 2.540 96 V HA 0.794 4.914 4.120 0.000 0.000 0.302 96 V C -0.464 175.620 176.094 -0.017 0.000 1.035 96 V CA -0.037 62.252 62.300 -0.019 0.000 0.873 96 V CB 1.889 33.702 31.823 -0.017 0.000 0.992 96 V HN 1.043 nan 8.190 nan 0.000 0.428 97 S N 6.591 122.281 115.700 -0.017 0.000 2.474 97 S HA 0.586 5.056 4.470 0.000 0.000 0.321 97 S C -0.436 174.162 174.600 -0.003 0.000 1.080 97 S CA -0.690 57.501 58.200 -0.015 0.000 1.106 97 S CB 0.819 64.005 63.200 -0.024 0.000 0.984 97 S HN 0.993 nan 8.310 nan 0.000 0.464 98 M N 6.056 125.659 119.600 0.006 0.000 2.146 98 M HA 0.419 4.899 4.480 0.000 0.000 0.357 98 M C -1.301 175.021 176.300 0.037 0.000 1.261 98 M CA -0.441 54.875 55.300 0.027 0.000 1.106 98 M CB 0.610 33.223 32.600 0.021 0.000 1.612 98 M HN 0.383 nan 8.290 nan 0.000 0.470 99 V N 6.315 126.276 119.914 0.077 0.000 2.350 99 V HA 0.200 4.320 4.120 0.000 0.000 0.276 99 V C 0.337 176.531 176.094 0.166 0.000 1.028 99 V CA -0.179 62.176 62.300 0.091 0.000 0.860 99 V CB 1.000 32.850 31.823 0.045 0.000 0.990 99 V HN 0.971 nan 8.190 nan 0.000 0.453 100 E N 3.100 123.367 120.200 0.113 0.000 2.175 100 E HA 0.163 4.513 4.350 0.000 0.000 0.195 100 E C 0.482 177.157 176.600 0.125 0.000 0.934 100 E CA -0.156 56.311 56.400 0.112 0.000 0.870 100 E CB 0.373 30.114 29.700 0.068 0.000 0.838 100 E HN 0.574 nan 8.360 nan 0.000 0.474 101 R N 1.552 122.113 120.500 0.102 0.000 2.623 101 R HA 0.117 4.457 4.340 0.000 0.000 0.271 101 R C 0.110 176.503 176.300 0.156 0.000 1.043 101 R CA -0.019 56.139 56.100 0.096 0.000 1.083 101 R CB 0.670 31.007 30.300 0.062 0.000 0.974 101 R HN -0.060 nan 8.270 nan 0.000 0.436 102 S N 0.940 116.726 115.700 0.142 0.000 2.545 102 S HA 0.600 5.070 4.470 0.000 0.000 0.275 102 S C -0.003 174.696 174.600 0.166 0.000 1.299 102 S CA 0.414 58.726 58.200 0.187 0.000 1.048 102 S CB 0.877 64.147 63.200 0.117 0.000 0.938 102 S HN 0.823 nan 8.310 nan 0.000 0.496 103 G N 2.321 111.258 108.800 0.228 0.000 2.317 103 G HA2 0.039 3.999 3.960 0.000 0.000 0.445 103 G HA3 0.039 3.999 3.960 0.000 0.000 0.445 103 G C 0.031 174.990 174.900 0.098 0.000 1.486 103 G CA -0.306 44.876 45.100 0.137 0.000 0.991 103 G HN 0.784 nan 8.290 nan 0.000 0.660 104 V N 0.599 120.552 119.914 0.066 0.000 2.453 104 V HA -0.038 4.082 4.120 0.000 0.000 0.247 104 V C 2.616 178.693 176.094 -0.028 0.000 1.048 104 V CA 2.360 64.673 62.300 0.022 0.000 1.049 104 V CB -0.379 31.467 31.823 0.039 0.000 0.672 104 V HN 0.716 nan 8.190 nan 0.000 0.457 105 E N 0.984 121.179 120.200 -0.008 0.000 2.058 105 E HA -0.229 4.121 4.350 0.000 0.000 0.194 105 E C 2.415 178.994 176.600 -0.035 0.000 0.997 105 E CA 1.716 58.108 56.400 -0.014 0.000 0.801 105 E CB -0.607 29.095 29.700 0.003 0.000 0.746 105 E HN 0.563 nan 8.360 nan 0.000 0.450 106 A N 0.802 123.594 122.820 -0.046 0.000 1.902 106 A HA -0.211 4.109 4.320 0.000 0.000 0.217 106 A C 2.559 180.046 177.584 -0.161 0.000 1.181 106 A CA 1.613 53.608 52.037 -0.070 0.000 0.623 106 A CB -1.093 17.884 19.000 -0.037 0.000 0.818 106 A HN 0.436 nan 8.150 nan 0.000 0.443 107 C N -0.618 118.504 119.300 -0.296 0.000 2.432 107 C HA 0.038 4.498 4.460 0.000 0.000 0.282 107 C C 2.585 177.467 174.990 -0.180 0.000 1.388 107 C CA 1.222 59.992 59.018 -0.415 0.000 1.777 107 C CB -1.238 26.119 27.740 -0.637 0.000 1.882 107 C HN 0.590 nan 8.230 nan 0.000 0.520 108 K N -0.248 120.092 120.400 -0.100 0.000 2.044 108 K HA -0.063 4.257 4.320 0.000 0.000 0.204 108 K C 2.084 178.685 176.600 0.003 0.000 1.049 108 K CA 1.771 58.035 56.287 -0.038 0.000 0.945 108 K CB -0.447 32.036 32.500 -0.028 0.000 0.724 108 K HN 0.426 nan 8.250 nan 0.000 0.440 109 T N 1.543 116.101 114.554 0.007 0.000 2.653 109 T HA -0.251 4.099 4.350 0.000 0.000 0.268 109 T C 1.963 176.688 174.700 0.041 0.000 1.035 109 T CA 1.742 63.876 62.100 0.056 0.000 1.154 109 T CB -0.371 68.508 68.868 0.019 0.000 0.862 109 T HN 0.349 nan 8.240 nan 0.000 0.441 110 A N 0.875 123.682 122.820 -0.021 0.000 1.883 110 A HA -0.097 4.223 4.320 0.000 0.000 0.217 110 A C 2.611 180.186 177.584 -0.014 0.000 1.186 110 A CA 1.804 53.820 52.037 -0.036 0.000 0.624 110 A CB -1.093 17.858 19.000 -0.083 0.000 0.822 110 A HN 0.381 nan 8.150 nan 0.000 0.444 111 V N -0.381 119.526 119.914 -0.011 0.000 2.490 111 V HA -0.286 3.834 4.120 0.000 0.000 0.250 111 V C 2.359 178.494 176.094 0.068 0.000 1.061 111 V CA 2.191 64.494 62.300 0.004 0.000 1.064 111 V CB -1.157 30.662 31.823 -0.007 0.000 0.670 111 V HN 0.821 nan 8.190 nan 0.000 0.461 112 H N 0.655 119.705 119.070 -0.034 0.000 2.293 112 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 112 H C 2.355 177.669 175.328 -0.023 0.000 1.082 112 H CA 1.713 57.747 56.048 -0.024 0.000 1.308 112 H CB 0.264 30.013 29.762 -0.022 0.000 1.375 112 H HN 0.400 nan 8.280 nan 0.000 0.495 113 N N 0.670 119.346 118.700 -0.039 0.000 2.166 113 N HA -0.131 4.609 4.740 0.000 0.000 0.186 113 N C 2.018 177.498 175.510 -0.050 0.000 1.019 113 N CA 0.563 53.545 53.050 -0.114 0.000 0.856 113 N CB -0.317 38.112 38.487 -0.096 0.000 0.993 113 N HN 0.265 nan 8.380 nan 0.000 0.426 114 L N 0.640 121.852 121.223 -0.020 0.000 2.083 114 L HA -0.060 4.280 4.340 0.000 0.000 0.209 114 L C 2.005 178.872 176.870 -0.005 0.000 1.083 114 L CA 0.916 55.746 54.840 -0.017 0.000 0.752 114 L CB -0.675 41.371 42.059 -0.021 0.000 0.899 114 L HN 0.080 nan 8.230 nan 0.000 0.433 115 L N -0.913 120.322 121.223 0.020 0.000 2.027 115 L HA -0.089 4.251 4.340 0.000 0.000 0.206 115 L C 2.619 179.504 176.870 0.026 0.000 1.074 115 L CA 1.900 56.761 54.840 0.035 0.000 0.745 115 L CB -1.389 40.716 42.059 0.078 0.000 0.898 115 L HN 0.244 nan 8.230 nan 0.000 0.433 116 A N -1.156 121.674 122.820 0.016 0.000 1.948 116 A HA -0.272 4.048 4.320 0.000 0.000 0.220 116 A C 1.994 179.568 177.584 -0.017 0.000 1.177 116 A CA 1.623 53.652 52.037 -0.012 0.000 0.636 116 A CB -0.589 18.363 19.000 -0.081 0.000 0.815 116 A HN 0.608 nan 8.150 nan 0.000 0.449 117 Q N -0.906 118.882 119.800 -0.021 0.000 2.387 117 Q HA 0.060 4.401 4.340 0.000 0.000 0.211 117 Q C -0.402 175.591 176.000 -0.011 0.000 0.952 117 Q CA -0.365 55.427 55.803 -0.019 0.000 0.957 117 Q CB 0.126 28.850 28.738 -0.023 0.000 1.002 117 Q HN 0.362 nan 8.270 nan 0.000 0.502 118 R N 0.094 120.591 120.500 -0.005 0.000 3.225 118 R HA -0.155 4.185 4.340 0.000 0.000 0.245 118 R C -0.189 176.108 176.300 -0.005 0.000 0.928 118 R CA 0.642 56.741 56.100 -0.002 0.000 0.632 118 R CB -2.786 27.513 30.300 -0.002 0.000 1.038 118 R HN 0.289 nan 8.270 nan 0.000 0.461 119 V N -1.453 118.456 119.914 -0.007 0.000 2.924 119 V HA 0.225 4.345 4.120 0.000 0.000 0.305 119 V C 1.661 177.750 176.094 -0.010 0.000 1.073 119 V CA 0.357 62.650 62.300 -0.011 0.000 1.098 119 V CB 1.786 33.599 31.823 -0.017 0.000 1.000 119 V HN 0.413 nan 8.190 nan 0.000 0.484 120 S N 0.862 116.555 115.700 -0.011 0.000 2.575 120 S HA 0.507 4.977 4.470 0.000 0.000 0.215 120 S C 0.733 175.326 174.600 -0.011 0.000 0.966 120 S CA 0.225 58.420 58.200 -0.009 0.000 0.911 120 S CB -0.335 62.861 63.200 -0.008 0.000 0.780 120 S HN 1.963 nan 8.310 nan 0.000 0.514 121 G N 0.250 109.039 108.800 -0.018 0.000 2.616 121 G HA2 0.512 4.472 3.960 0.000 0.000 0.294 121 G HA3 0.512 4.472 3.960 0.000 0.000 0.294 121 G C -1.818 173.058 174.900 -0.041 0.000 1.489 121 G CA -0.930 44.155 45.100 -0.025 0.000 0.836 121 G HN 0.227 nan 8.290 nan 0.000 0.527 122 L N 0.859 122.044 121.223 -0.063 0.000 2.342 122 L HA 0.662 5.002 4.340 0.000 0.000 0.271 122 L C -0.414 176.372 176.870 -0.139 0.000 1.008 122 L CA -1.087 53.695 54.840 -0.096 0.000 0.818 122 L CB 2.275 44.265 42.059 -0.114 0.000 1.296 122 L HN 0.352 nan 8.230 nan 0.000 0.427 123 I N 3.889 124.376 120.570 -0.139 0.000 2.439 123 I HA 0.325 4.495 4.170 0.000 0.000 0.285 123 I C -0.628 175.382 176.117 -0.179 0.000 1.021 123 I CA -0.512 60.696 61.300 -0.154 0.000 1.091 123 I CB 2.158 40.109 38.000 -0.082 0.000 1.242 123 I HN 0.327 nan 8.210 nan 0.000 0.439 124 I N 5.465 125.854 120.570 -0.301 0.000 2.337 124 I HA 0.192 4.362 4.170 0.000 0.000 0.285 124 I C 0.181 176.268 176.117 -0.049 0.000 1.041 124 I CA -0.054 61.107 61.300 -0.232 0.000 1.199 124 I CB 0.766 38.481 38.000 -0.475 0.000 1.370 124 I HN 0.654 nan 8.210 nan 0.000 0.470 125 N N 6.772 125.494 118.700 0.036 0.000 3.194 125 N HA 0.196 4.936 4.740 0.000 0.000 0.271 125 N C -1.441 174.166 175.510 0.161 0.000 1.308 125 N CA -0.289 52.812 53.050 0.085 0.000 1.042 125 N CB 0.503 39.019 38.487 0.049 0.000 1.310 125 N HN 0.503 nan 8.380 nan 0.000 0.502 126 Y N 1.891 122.226 120.300 0.058 0.000 2.479 126 Y HA 0.405 4.955 4.550 -0.000 0.000 0.338 126 Y C -2.565 173.402 175.900 0.112 0.000 1.055 126 Y CA -1.981 56.163 58.100 0.074 0.000 1.023 126 Y CB 2.004 40.500 38.460 0.061 0.000 1.287 126 Y HN 0.266 nan 8.280 nan 0.000 0.447 127 P HA 0.110 nan 4.420 nan 0.000 0.265 127 P C -1.283 176.122 177.300 0.174 0.000 1.222 127 P CA 0.287 63.376 63.100 -0.019 0.000 0.767 127 P CB 0.932 32.550 31.700 -0.138 0.000 0.801 128 L N 4.248 125.589 121.223 0.196 0.000 2.386 128 L HA 0.429 4.769 4.340 0.000 0.000 0.271 128 L C 0.141 177.063 176.870 0.088 0.000 0.993 128 L CA -0.487 54.470 54.840 0.194 0.000 0.819 128 L CB 1.588 43.797 42.059 0.249 0.000 1.294 128 L HN 0.213 nan 8.230 nan 0.000 0.414 129 D N 1.287 121.727 120.400 0.066 0.000 2.339 129 D HA 0.119 4.759 4.640 0.000 0.000 0.245 129 D C 0.676 176.970 176.300 -0.009 0.000 1.115 129 D CA -0.154 53.860 54.000 0.023 0.000 0.917 129 D CB 1.030 41.844 40.800 0.024 0.000 1.192 129 D HN 0.477 nan 8.370 nan 0.000 0.428 130 D N 0.818 121.200 120.400 -0.030 0.000 2.303 130 D HA -0.245 4.395 4.640 0.000 0.000 0.190 130 D C 1.781 178.042 176.300 -0.064 0.000 1.011 130 D CA 1.730 55.694 54.000 -0.059 0.000 0.860 130 D CB 0.030 40.803 40.800 -0.045 0.000 0.961 130 D HN 0.503 nan 8.370 nan 0.000 0.453 131 Q N -0.197 119.581 119.800 -0.036 0.000 2.084 131 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 131 Q C 1.772 177.758 176.000 -0.023 0.000 0.978 131 Q CA 1.119 56.903 55.803 -0.030 0.000 0.844 131 Q CB -0.038 28.690 28.738 -0.016 0.000 0.898 131 Q HN 0.350 nan 8.270 nan 0.000 0.426 132 D N 0.664 121.061 120.400 -0.005 0.000 2.104 132 D HA -0.159 4.481 4.640 0.000 0.000 0.194 132 D C 1.814 178.125 176.300 0.018 0.000 0.994 132 D CA 1.438 55.450 54.000 0.020 0.000 0.830 132 D CB -0.204 40.626 40.800 0.050 0.000 0.959 132 D HN 0.257 nan 8.370 nan 0.000 0.452 133 A N 0.834 123.634 122.820 -0.034 0.000 1.908 133 A HA -0.156 4.164 4.320 0.000 0.000 0.218 133 A C 2.410 179.881 177.584 -0.188 0.000 1.181 133 A CA 0.983 52.928 52.037 -0.154 0.000 0.627 133 A CB -0.732 18.047 19.000 -0.367 0.000 0.818 133 A HN 0.220 nan 8.150 nan 0.000 0.445 134 I N -0.432 120.053 120.570 -0.140 0.000 2.286 134 I HA -0.263 3.907 4.170 0.000 0.000 0.248 134 I C 2.932 179.039 176.117 -0.018 0.000 1.115 134 I CA 0.929 62.174 61.300 -0.091 0.000 1.392 134 I CB -0.357 37.602 38.000 -0.069 0.000 1.065 134 I HN 0.384 nan 8.210 nan 0.000 0.418 135 A N 0.548 123.367 122.820 -0.000 0.000 1.873 135 A HA -0.133 4.187 4.320 0.000 0.000 0.215 135 A C 2.444 180.057 177.584 0.049 0.000 1.186 135 A CA 1.532 53.580 52.037 0.018 0.000 0.616 135 A CB -0.920 18.088 19.000 0.013 0.000 0.823 135 A HN 0.204 nan 8.150 nan 0.000 0.442 136 V N 0.468 120.436 119.914 0.090 0.000 2.255 136 V HA -0.301 3.819 4.120 0.000 0.000 0.247 136 V C 2.656 178.863 176.094 0.189 0.000 1.051 136 V CA 2.613 65.000 62.300 0.145 0.000 1.018 136 V CB -0.849 31.123 31.823 0.248 0.000 0.641 136 V HN 0.812 nan 8.190 nan 0.000 0.445 137 E N 1.189 121.553 120.200 0.274 0.000 2.108 137 E HA -0.286 4.064 4.350 0.000 0.000 0.203 137 E C 1.992 178.666 176.600 0.124 0.000 1.022 137 E CA 2.328 58.885 56.400 0.261 0.000 0.823 137 E CB -0.608 29.179 29.700 0.146 0.000 0.744 137 E HN 0.527 nan 8.360 nan 0.000 0.456 138 A N 0.799 123.662 122.820 0.073 0.000 1.873 138 A HA 0.039 4.359 4.320 0.000 0.000 0.215 138 A C 2.508 180.111 177.584 0.030 0.000 1.186 138 A CA 2.175 54.236 52.037 0.040 0.000 0.616 138 A CB -1.151 17.862 19.000 0.020 0.000 0.823 138 A HN 0.478 nan 8.150 nan 0.000 0.442 139 A N -1.096 121.741 122.820 0.028 0.000 2.076 139 A HA -0.104 4.216 4.320 0.000 0.000 0.220 139 A C 1.323 178.914 177.584 0.012 0.000 1.160 139 A CA 1.110 53.150 52.037 0.006 0.000 0.653 139 A CB -1.258 17.738 19.000 -0.006 0.000 0.801 139 A HN 0.553 nan 8.150 nan 0.000 0.455 140 C N 2.445 121.764 119.300 0.032 0.000 2.773 140 C HA 0.220 4.680 4.460 0.000 0.000 0.442 140 C C 0.850 175.852 174.990 0.021 0.000 1.028 140 C CA -0.452 58.581 59.018 0.026 0.000 1.164 140 C CB -2.446 25.315 27.740 0.035 0.000 1.593 140 C HN 0.458 nan 8.230 nan 0.000 0.557 141 T N 4.468 119.030 114.554 0.014 0.000 2.669 141 T HA -0.068 4.282 4.350 0.000 0.000 0.245 141 T C 1.422 176.129 174.700 0.012 0.000 1.053 141 T CA 0.971 63.078 62.100 0.011 0.000 1.387 141 T CB -0.424 68.449 68.868 0.008 0.000 1.045 141 T HN 0.895 nan 8.240 nan 0.000 0.531 142 N N 0.137 118.845 118.700 0.013 0.000 2.811 142 N HA -0.224 4.516 4.740 0.000 0.000 0.211 142 N C 0.284 175.801 175.510 0.013 0.000 0.990 142 N CA 1.726 54.783 53.050 0.012 0.000 1.362 142 N CB -1.339 37.153 38.487 0.009 0.000 0.940 142 N HN 0.612 nan 8.380 nan 0.000 0.572 143 V N 0.945 120.866 119.914 0.012 0.000 2.649 143 V HA 0.606 4.726 4.120 0.000 0.000 0.292 143 V C -1.817 174.284 176.094 0.012 0.000 1.055 143 V CA -1.235 61.070 62.300 0.008 0.000 1.023 143 V CB 0.877 32.701 31.823 0.001 0.000 0.992 143 V HN 0.126 nan 8.190 nan 0.000 0.480 144 P HA 0.440 nan 4.420 nan 0.000 0.271 144 P C -0.579 176.719 177.300 -0.003 0.000 1.216 144 P CA 0.074 63.183 63.100 0.015 0.000 0.776 144 P CB 1.331 33.038 31.700 0.011 0.000 0.881 145 A N 3.121 125.950 122.820 0.015 0.000 2.393 145 A HA 0.627 4.947 4.320 0.000 0.000 0.306 145 A C -1.440 176.125 177.584 -0.032 0.000 1.050 145 A CA -0.673 51.325 52.037 -0.064 0.000 0.724 145 A CB 1.179 20.135 19.000 -0.074 0.000 1.248 145 A HN 0.504 nan 8.150 nan 0.000 0.424 146 L N 2.039 123.167 121.223 -0.159 0.000 2.362 146 L HA 0.833 5.173 4.340 0.000 0.000 0.275 146 L C -1.588 175.158 176.870 -0.206 0.000 0.998 146 L CA -0.512 54.302 54.840 -0.043 0.000 0.820 146 L CB 1.040 43.083 42.059 -0.026 0.000 1.270 146 L HN 0.569 nan 8.230 nan 0.000 0.415 147 F N 4.920 124.883 119.950 0.022 0.000 2.422 147 F HA 0.477 5.004 4.527 -0.000 0.000 0.333 147 F C 0.801 176.621 175.800 0.033 0.000 1.095 147 F CA -0.490 57.531 58.000 0.035 0.000 1.038 147 F CB 1.403 40.427 39.000 0.040 0.000 1.156 147 F HN 0.332 nan 8.300 nan 0.000 0.483 148 L N 0.501 121.833 121.223 0.182 0.000 2.878 148 L HA 0.245 4.585 4.340 0.000 0.000 0.253 148 L C -0.178 176.781 176.870 0.148 0.000 1.135 148 L CA 0.345 55.261 54.840 0.128 0.000 0.943 148 L CB 0.417 42.526 42.059 0.082 0.000 1.307 148 L HN 0.481 nan 8.230 nan 0.000 0.545 149 D N 1.417 121.927 120.400 0.183 0.000 2.607 149 D HA 0.371 5.011 4.640 0.000 0.000 0.318 149 D C -0.585 175.809 176.300 0.158 0.000 1.212 149 D CA 0.105 54.196 54.000 0.152 0.000 0.861 149 D CB 0.644 41.514 40.800 0.117 0.000 1.064 149 D HN -0.023 nan 8.370 nan 0.000 0.500 150 V N -1.655 118.340 119.914 0.135 0.000 3.165 150 V HA 0.738 4.858 4.120 0.000 0.000 0.309 150 V C 0.027 176.151 176.094 0.050 0.000 1.267 150 V CA -0.986 61.361 62.300 0.077 0.000 1.067 150 V CB 1.381 33.223 31.823 0.031 0.000 1.082 150 V HN 0.094 nan 8.190 nan 0.000 0.451 151 S N 0.173 115.881 115.700 0.014 0.000 2.632 151 S HA 0.271 4.741 4.470 0.000 0.000 0.271 151 S C 0.832 175.459 174.600 0.045 0.000 1.260 151 S CA 0.275 58.485 58.200 0.017 0.000 1.010 151 S CB 1.089 64.282 63.200 -0.011 0.000 0.965 151 S HN 1.079 nan 8.310 nan 0.000 0.534 152 D N 2.303 122.763 120.400 0.100 0.000 2.351 152 D HA -0.142 4.498 4.640 0.000 0.000 0.216 152 D C 1.229 177.559 176.300 0.050 0.000 0.968 152 D CA 1.080 55.136 54.000 0.093 0.000 0.899 152 D CB -0.284 40.600 40.800 0.140 0.000 0.907 152 D HN 0.702 nan 8.370 nan 0.000 0.514 153 Q N -0.181 119.640 119.800 0.035 0.000 2.408 153 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 153 Q C 0.077 176.069 176.000 -0.013 0.000 0.919 153 Q CA 0.277 56.088 55.803 0.013 0.000 0.932 153 Q CB 0.407 29.153 28.738 0.013 0.000 1.058 153 Q HN 0.157 nan 8.270 nan 0.000 0.517 154 T N 3.779 118.315 114.554 -0.030 0.000 2.888 154 T HA 0.070 4.420 4.350 0.000 0.000 0.301 154 T C -2.148 172.509 174.700 -0.072 0.000 1.001 154 T CA -0.949 61.108 62.100 -0.071 0.000 1.147 154 T CB 0.781 69.575 68.868 -0.124 0.000 0.931 154 T HN 0.081 nan 8.240 nan 0.000 0.541 155 P HA 0.228 nan 4.420 nan 0.000 0.232 155 P C -0.465 176.791 177.300 -0.072 0.000 1.738 155 P CA 0.031 63.098 63.100 -0.055 0.000 0.948 155 P CB -0.803 30.870 31.700 -0.044 0.000 1.943 156 I N -2.800 117.720 120.570 -0.083 0.000 3.354 156 I HA 0.490 4.660 4.170 0.000 0.000 0.316 156 I C -0.588 175.542 176.117 0.020 0.000 1.182 156 I CA -1.610 59.650 61.300 -0.068 0.000 0.942 156 I CB 1.382 39.220 38.000 -0.270 0.000 1.299 156 I HN -0.284 nan 8.210 nan 0.000 0.473 157 N N 2.334 121.103 118.700 0.116 0.000 2.497 157 N HA 0.452 5.192 4.740 0.000 0.000 0.271 157 N C -0.815 174.814 175.510 0.199 0.000 1.142 157 N CA 0.055 53.185 53.050 0.133 0.000 0.965 157 N CB 1.258 39.824 38.487 0.132 0.000 1.077 157 N HN 0.799 nan 8.380 nan 0.000 0.462 158 S N 0.787 116.560 115.700 0.123 0.000 2.543 158 S HA 0.586 5.056 4.470 0.000 0.000 0.274 158 S C -1.010 173.626 174.600 0.061 0.000 1.149 158 S CA -0.963 57.317 58.200 0.133 0.000 0.866 158 S CB 0.900 64.180 63.200 0.134 0.000 1.111 158 S HN 0.371 nan 8.310 nan 0.000 0.457 159 I N 2.770 123.365 120.570 0.042 0.000 2.466 159 I HA 0.674 4.844 4.170 0.000 0.000 0.289 159 I C -0.726 175.364 176.117 -0.045 0.000 1.026 159 I CA -0.932 60.350 61.300 -0.030 0.000 1.078 159 I CB 1.743 39.701 38.000 -0.069 0.000 1.249 159 I HN 0.909 nan 8.210 nan 0.000 0.429 160 I N 1.045 121.567 120.570 -0.080 0.000 2.918 160 I HA 0.531 4.701 4.170 0.000 0.000 0.301 160 I C -1.366 174.689 176.117 -0.104 0.000 1.312 160 I CA -0.793 60.481 61.300 -0.042 0.000 1.007 160 I CB 2.207 40.266 38.000 0.098 0.000 1.281 160 I HN 0.207 nan 8.210 nan 0.000 0.440 161 F N 1.981 121.969 119.950 0.062 0.000 2.459 161 F HA 0.230 4.757 4.527 -0.000 0.000 0.346 161 F C 1.479 177.309 175.800 0.050 0.000 1.128 161 F CA 0.178 58.199 58.000 0.036 0.000 1.268 161 F CB 1.163 40.181 39.000 0.030 0.000 1.161 161 F HN 0.586 nan 8.300 nan 0.000 0.583 162 S N 2.214 118.015 115.700 0.168 0.000 2.686 162 S HA 0.003 4.473 4.470 0.000 0.000 0.324 162 S C 1.123 175.721 174.600 -0.002 0.000 1.172 162 S CA -0.622 57.572 58.200 -0.010 0.000 1.127 162 S CB -0.830 62.345 63.200 -0.041 0.000 1.338 162 S HN 0.682 nan 8.310 nan 0.000 0.547 163 H N 2.410 121.558 119.070 0.129 0.000 2.489 163 H HA 0.029 4.585 4.556 0.000 0.000 0.293 163 H C 1.714 177.084 175.328 0.071 0.000 1.066 163 H CA 1.561 57.665 56.048 0.094 0.000 1.305 163 H CB -0.201 29.564 29.762 0.005 0.000 1.386 163 H HN 0.610 nan 8.280 nan 0.000 0.551 164 E N 0.751 120.750 120.200 -0.336 0.000 2.031 164 E HA -0.157 4.193 4.350 0.000 0.000 0.193 164 E C 1.671 178.227 176.600 -0.073 0.000 0.994 164 E CA 1.541 57.905 56.400 -0.059 0.000 0.800 164 E CB -0.128 29.519 29.700 -0.088 0.000 0.752 164 E HN 0.531 nan 8.360 nan 0.000 0.447 165 D N -0.856 119.498 120.400 -0.077 0.000 2.144 165 D HA -0.090 4.550 4.640 0.000 0.000 0.200 165 D C 1.827 178.093 176.300 -0.056 0.000 0.978 165 D CA 1.263 55.216 54.000 -0.078 0.000 0.833 165 D CB -0.376 40.398 40.800 -0.042 0.000 0.961 165 D HN 0.348 nan 8.370 nan 0.000 0.470 166 G N 0.839 109.661 108.800 0.037 0.000 2.421 166 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 166 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 166 G C 1.759 176.777 174.900 0.196 0.000 1.171 166 G CA 1.957 47.126 45.100 0.116 0.000 0.775 166 G HN 0.370 nan 8.290 nan 0.000 0.543 167 T N -1.057 113.602 114.554 0.175 0.000 2.867 167 T HA -0.033 4.317 4.350 0.000 0.000 0.268 167 T C 2.214 176.965 174.700 0.085 0.000 1.057 167 T CA 1.218 63.453 62.100 0.226 0.000 1.136 167 T CB -0.143 68.789 68.868 0.107 0.000 0.874 167 T HN 0.294 nan 8.240 nan 0.000 0.466 168 R N 0.185 120.505 120.500 -0.300 0.000 2.062 168 R HA -0.007 4.333 4.340 0.000 0.000 0.231 168 R C 2.327 178.535 176.300 -0.153 0.000 1.136 168 R CA 1.074 56.831 56.100 -0.572 0.000 0.948 168 R CB -0.550 29.197 30.300 -0.922 0.000 0.845 168 R HN 0.266 nan 8.270 nan 0.000 0.430 169 L N 0.424 121.592 121.223 -0.091 0.000 2.051 169 L HA -0.150 4.190 4.340 0.000 0.000 0.214 169 L C 2.348 179.248 176.870 0.052 0.000 1.076 169 L CA 2.321 57.148 54.840 -0.022 0.000 0.758 169 L CB -1.326 40.705 42.059 -0.047 0.000 0.890 169 L HN 0.439 nan 8.230 nan 0.000 0.433 170 G N -1.909 106.953 108.800 0.105 0.000 2.394 170 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 170 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 170 G C 1.643 176.633 174.900 0.150 0.000 1.176 170 G CA 0.874 46.071 45.100 0.162 0.000 0.786 170 G HN 0.284 nan 8.290 nan 0.000 0.533 171 V N 0.810 120.811 119.914 0.145 0.000 2.307 171 V HA -0.149 3.971 4.120 0.000 0.000 0.245 171 V C 2.631 178.791 176.094 0.111 0.000 1.045 171 V CA 2.126 64.498 62.300 0.120 0.000 1.024 171 V CB -0.563 31.369 31.823 0.183 0.000 0.651 171 V HN 0.437 nan 8.190 nan 0.000 0.449 172 E N -0.747 119.515 120.200 0.103 0.000 2.204 172 E HA -0.263 4.087 4.350 0.000 0.000 0.195 172 E C 2.113 178.782 176.600 0.115 0.000 0.990 172 E CA 1.375 57.833 56.400 0.097 0.000 0.821 172 E CB -0.177 29.567 29.700 0.073 0.000 0.750 172 E HN 0.746 nan 8.360 nan 0.000 0.477 173 H N 0.770 119.862 119.070 0.036 0.000 2.299 173 H HA -0.023 4.533 4.556 -0.000 0.000 0.302 173 H C 1.954 177.322 175.328 0.068 0.000 1.078 173 H CA 1.384 57.455 56.048 0.039 0.000 1.323 173 H CB -0.168 29.610 29.762 0.026 0.000 1.381 173 H HN 0.037 nan 8.280 nan 0.000 0.498 174 L N -0.584 120.662 121.223 0.038 0.000 2.083 174 L HA -0.159 4.181 4.340 0.000 0.000 0.209 174 L C 2.507 179.436 176.870 0.097 0.000 1.083 174 L CA 1.030 55.895 54.840 0.041 0.000 0.752 174 L CB -0.355 41.711 42.059 0.012 0.000 0.899 174 L HN 0.218 nan 8.230 nan 0.000 0.433 175 V N -0.054 119.893 119.914 0.056 0.000 2.307 175 V HA -0.242 3.878 4.120 0.000 0.000 0.245 175 V C 2.721 178.812 176.094 -0.005 0.000 1.045 175 V CA 1.695 64.019 62.300 0.040 0.000 1.024 175 V CB -0.759 31.096 31.823 0.053 0.000 0.651 175 V HN 0.474 nan 8.190 nan 0.000 0.449 176 A N -0.470 122.341 122.820 -0.015 0.000 2.024 176 A HA -0.162 4.158 4.320 0.000 0.000 0.220 176 A C 1.980 179.515 177.584 -0.081 0.000 1.164 176 A CA 1.551 53.568 52.037 -0.034 0.000 0.643 176 A CB -0.448 18.544 19.000 -0.014 0.000 0.806 176 A HN 0.423 nan 8.150 nan 0.000 0.451 177 L N -1.393 119.757 121.223 -0.122 0.000 2.554 177 L HA 0.204 4.544 4.340 0.000 0.000 0.226 177 L C 1.724 178.438 176.870 -0.260 0.000 1.137 177 L CA 1.163 55.902 54.840 -0.169 0.000 0.863 177 L CB -0.807 41.180 42.059 -0.121 0.000 0.985 177 L HN 0.686 nan 8.230 nan 0.000 0.451 178 G N -1.431 107.258 108.800 -0.186 0.000 2.132 178 G HA2 -0.242 3.718 3.960 0.000 0.000 0.228 178 G HA3 -0.242 3.718 3.960 0.000 0.000 0.228 178 G C 0.337 175.093 174.900 -0.240 0.000 1.000 178 G CA -0.215 44.771 45.100 -0.190 0.000 0.693 178 G HN 0.402 nan 8.290 nan 0.000 0.515 179 H N -0.003 119.039 119.070 -0.048 0.000 2.582 179 H HA 0.403 4.959 4.556 -0.000 0.000 0.345 179 H C 1.163 176.474 175.328 -0.028 0.000 1.104 179 H CA 0.686 56.709 56.048 -0.041 0.000 1.390 179 H CB 1.228 30.958 29.762 -0.053 0.000 1.461 179 H HN 0.508 nan 8.280 nan 0.000 0.551 180 Q N 0.647 120.502 119.800 0.091 0.000 2.360 180 Q HA 0.056 4.396 4.340 0.000 0.000 0.261 180 Q C -0.067 175.957 176.000 0.039 0.000 0.802 180 Q CA -0.036 55.796 55.803 0.048 0.000 0.983 180 Q CB 1.121 29.872 28.738 0.022 0.000 1.211 180 Q HN 0.490 nan 8.270 nan 0.000 0.523 181 Q N 1.540 121.368 119.800 0.046 0.000 2.844 181 Q HA 0.313 4.653 4.340 0.000 0.000 0.235 181 Q C -0.559 175.438 176.000 -0.005 0.000 1.336 181 Q CA 0.396 56.210 55.803 0.020 0.000 1.026 181 Q CB 0.171 28.922 28.738 0.021 0.000 1.513 181 Q HN 0.339 nan 8.270 nan 0.000 0.577 182 I N 0.571 121.125 120.570 -0.026 0.000 2.437 182 I HA 0.581 4.751 4.170 0.000 0.000 0.298 182 I C 0.062 176.120 176.117 -0.098 0.000 0.984 182 I CA -0.905 60.345 61.300 -0.082 0.000 1.214 182 I CB 1.785 39.725 38.000 -0.100 0.000 1.365 182 I HN 0.283 nan 8.210 nan 0.000 0.469 183 A N 6.660 129.397 122.820 -0.139 0.000 2.354 183 A HA 0.923 5.243 4.320 0.000 0.000 0.321 183 A C -0.992 176.459 177.584 -0.222 0.000 1.125 183 A CA -0.596 51.359 52.037 -0.135 0.000 0.799 183 A CB 1.298 20.235 19.000 -0.106 0.000 1.293 183 A HN 0.654 nan 8.150 nan 0.000 0.452 184 L N 1.095 122.200 121.223 -0.198 0.000 2.385 184 L HA 0.524 4.864 4.340 0.000 0.000 0.273 184 L C -1.309 175.477 176.870 -0.140 0.000 0.990 184 L CA -0.765 53.902 54.840 -0.288 0.000 0.821 184 L CB 1.919 43.829 42.059 -0.248 0.000 1.279 184 L HN 0.567 nan 8.230 nan 0.000 0.412 185 L N 3.448 124.595 121.223 -0.128 0.000 2.366 185 L HA 0.721 5.061 4.340 0.000 0.000 0.266 185 L C -0.078 176.875 176.870 0.139 0.000 1.010 185 L CA -0.228 54.609 54.840 -0.004 0.000 0.879 185 L CB 0.988 43.038 42.059 -0.015 0.000 1.228 185 L HN 0.668 nan 8.230 nan 0.000 0.439 186 A N 2.989 125.891 122.820 0.137 0.000 2.282 186 A HA 0.825 5.145 4.320 0.000 0.000 0.319 186 A C 0.630 178.123 177.584 -0.153 0.000 1.121 186 A CA -0.018 52.088 52.037 0.115 0.000 0.836 186 A CB 0.537 19.595 19.000 0.097 0.000 1.146 186 A HN 0.802 nan 8.150 nan 0.000 0.494 187 G N 0.181 108.748 108.800 -0.387 0.000 2.647 187 G HA2 0.449 4.409 3.960 0.000 0.000 0.271 187 G HA3 0.449 4.409 3.960 0.000 0.000 0.271 187 G C -2.359 172.140 174.900 -0.669 0.000 1.300 187 G CA -0.952 43.581 45.100 -0.946 0.000 0.997 187 G HN 0.607 nan 8.290 nan 0.000 0.533 188 P HA 0.048 nan 4.420 nan 0.000 0.267 188 P C 0.552 177.697 177.300 -0.259 0.000 1.205 188 P CA -0.421 62.440 63.100 -0.399 0.000 0.765 188 P CB 1.235 32.721 31.700 -0.357 0.000 0.828 189 L N 3.484 124.612 121.223 -0.159 0.000 2.549 189 L HA -0.122 4.218 4.340 0.000 0.000 0.230 189 L C 2.312 179.143 176.870 -0.064 0.000 1.162 189 L CA 1.707 56.488 54.840 -0.099 0.000 0.834 189 L CB -1.727 40.293 42.059 -0.065 0.000 0.947 189 L HN 0.442 nan 8.230 nan 0.000 0.452 190 S N -3.684 111.979 115.700 -0.061 0.000 2.562 190 S HA 0.046 4.516 4.470 0.000 0.000 0.221 190 S C 1.126 175.721 174.600 -0.010 0.000 0.975 190 S CA 0.129 58.315 58.200 -0.024 0.000 0.918 190 S CB -0.176 63.016 63.200 -0.014 0.000 0.772 190 S HN 0.296 nan 8.310 nan 0.000 0.531 191 S N 0.902 116.595 115.700 -0.010 0.000 2.422 191 S HA 0.435 4.905 4.470 0.000 0.000 0.308 191 S C 1.141 175.761 174.600 0.034 0.000 1.097 191 S CA -0.732 57.501 58.200 0.055 0.000 1.099 191 S CB 0.870 64.200 63.200 0.217 0.000 0.976 191 S HN 0.154 nan 8.310 nan 0.000 0.471 192 V N 5.200 125.131 119.914 0.028 0.000 2.233 192 V HA -0.188 3.932 4.120 0.000 0.000 0.252 192 V C 2.727 178.812 176.094 -0.016 0.000 1.063 192 V CA 2.600 64.902 62.300 0.002 0.000 1.032 192 V CB -1.157 30.678 31.823 0.020 0.000 0.645 192 V HN 0.915 nan 8.190 nan 0.000 0.446 193 S N -0.968 114.758 115.700 0.043 0.000 2.419 193 S HA -0.160 4.310 4.470 0.000 0.000 0.233 193 S C 2.036 176.640 174.600 0.006 0.000 1.016 193 S CA 1.414 59.636 58.200 0.036 0.000 0.974 193 S CB -0.321 62.950 63.200 0.118 0.000 0.786 193 S HN 0.653 nan 8.310 nan 0.000 0.492 194 A N 1.826 124.682 122.820 0.060 0.000 1.873 194 A HA -0.048 4.272 4.320 0.000 0.000 0.215 194 A C 2.214 179.682 177.584 -0.194 0.000 1.186 194 A CA 1.170 53.156 52.037 -0.085 0.000 0.616 194 A CB -0.533 18.333 19.000 -0.224 0.000 0.823 194 A HN 0.572 nan 8.150 nan 0.000 0.442 195 R N -0.418 119.996 120.500 -0.143 0.000 2.083 195 R HA -0.087 4.253 4.340 0.000 0.000 0.237 195 R C 2.117 178.294 176.300 -0.205 0.000 1.137 195 R CA 1.522 57.538 56.100 -0.142 0.000 0.951 195 R CB -0.732 29.513 30.300 -0.092 0.000 0.851 195 R HN 0.495 nan 8.270 nan 0.000 0.434 196 L N 0.475 121.539 121.223 -0.265 0.000 2.013 196 L HA -0.244 4.096 4.340 0.000 0.000 0.212 196 L C 2.667 179.289 176.870 -0.412 0.000 1.073 196 L CA 1.651 56.225 54.840 -0.443 0.000 0.753 196 L CB -0.445 41.202 42.059 -0.686 0.000 0.890 196 L HN 0.214 nan 8.230 nan 0.000 0.432 197 R N -0.436 119.785 120.500 -0.465 0.000 2.092 197 R HA -0.128 4.212 4.340 0.000 0.000 0.231 197 R C 2.302 178.013 176.300 -0.982 0.000 1.119 197 R CA 0.973 56.615 56.100 -0.763 0.000 0.970 197 R CB -0.326 29.386 30.300 -0.980 0.000 0.864 197 R HN 0.349 nan 8.270 nan 0.000 0.440 198 L N 0.498 121.366 121.223 -0.593 0.000 1.994 198 L HA -0.179 4.161 4.340 0.000 0.000 0.208 198 L C 2.431 179.257 176.870 -0.073 0.000 1.071 198 L CA 1.524 56.207 54.840 -0.262 0.000 0.745 198 L CB -0.496 41.522 42.059 -0.069 0.000 0.892 198 L HN 0.242 nan 8.230 nan 0.000 0.431 199 A N 0.058 122.852 122.820 -0.042 0.000 1.859 199 A HA -0.219 4.101 4.320 0.000 0.000 0.217 199 A C 2.310 179.968 177.584 0.124 0.000 1.198 199 A CA 1.958 54.046 52.037 0.085 0.000 0.629 199 A CB -1.647 17.362 19.000 0.016 0.000 0.830 199 A HN 0.541 nan 8.150 nan 0.000 0.446 200 G N -1.156 107.673 108.800 0.048 0.000 2.574 200 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 200 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 200 G C 1.389 176.493 174.900 0.340 0.000 1.173 200 G CA 1.279 46.498 45.100 0.199 0.000 0.772 200 G HN 0.587 nan 8.290 nan 0.000 0.585 201 W N 0.514 121.895 121.300 0.135 0.000 2.333 201 W HA -0.037 4.623 4.660 -0.000 0.000 0.316 201 W C 2.502 179.082 176.519 0.101 0.000 1.215 201 W CA 1.103 58.495 57.345 0.079 0.000 1.278 201 W CB -1.530 27.886 29.460 -0.072 0.000 1.154 201 W HN 0.481 nan 8.180 nan 0.000 0.486 202 H N -0.231 119.046 119.070 0.344 0.000 2.289 202 H HA -0.206 4.350 4.556 0.000 0.000 0.296 202 H C 2.289 177.705 175.328 0.146 0.000 1.091 202 H CA 2.483 58.649 56.048 0.196 0.000 1.274 202 H CB -0.186 29.653 29.762 0.128 0.000 1.364 202 H HN -0.019 nan 8.280 nan 0.000 0.490 203 K N 0.418 120.973 120.400 0.258 0.000 2.000 203 K HA -0.261 4.059 4.320 0.000 0.000 0.218 203 K C 1.653 178.228 176.600 -0.041 0.000 1.053 203 K CA 2.166 58.481 56.287 0.047 0.000 0.946 203 K CB -0.334 32.133 32.500 -0.056 0.000 0.723 203 K HN 0.313 nan 8.250 nan 0.000 0.446 204 Y N 0.816 121.211 120.300 0.157 0.000 2.439 204 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 204 Y C 2.024 177.999 175.900 0.126 0.000 1.130 204 Y CA 0.597 58.778 58.100 0.135 0.000 1.254 204 Y CB -0.019 38.529 38.460 0.145 0.000 1.000 204 Y HN 0.087 nan 8.280 nan 0.000 0.554 205 L N -1.035 120.353 121.223 0.275 0.000 2.093 205 L HA -0.217 4.123 4.340 0.000 0.000 0.208 205 L C 2.285 179.237 176.870 0.136 0.000 1.085 205 L CA 1.495 56.447 54.840 0.187 0.000 0.755 205 L CB -0.661 41.500 42.059 0.170 0.000 0.904 205 L HN 0.202 nan 8.230 nan 0.000 0.435 206 T N -0.658 113.971 114.554 0.125 0.000 2.674 206 T HA -0.199 4.151 4.350 0.000 0.000 0.265 206 T C 1.887 176.616 174.700 0.048 0.000 1.039 206 T CA 1.159 63.302 62.100 0.073 0.000 1.150 206 T CB -0.166 68.731 68.868 0.049 0.000 0.864 206 T HN 0.256 nan 8.240 nan 0.000 0.427 207 R N 1.012 121.532 120.500 0.033 0.000 2.303 207 R HA -0.021 4.319 4.340 0.000 0.000 0.225 207 R C 0.829 177.164 176.300 0.059 0.000 1.114 207 R CA 0.944 57.061 56.100 0.029 0.000 1.007 207 R CB -0.168 30.138 30.300 0.010 0.000 0.861 207 R HN 0.359 nan 8.270 nan 0.000 0.471 208 N N 0.015 118.761 118.700 0.077 0.000 2.204 208 N HA 0.032 4.772 4.740 0.000 0.000 0.219 208 N C -0.911 174.631 175.510 0.054 0.000 1.151 208 N CA -0.152 52.940 53.050 0.071 0.000 0.867 208 N CB 0.880 39.420 38.487 0.088 0.000 1.043 208 N HN -0.032 nan 8.380 nan 0.000 0.516 209 Q N 0.009 119.838 119.800 0.048 0.000 2.452 209 Q HA -0.168 4.172 4.340 0.000 0.000 0.318 209 Q C -0.984 175.041 176.000 0.041 0.000 1.386 209 Q CA 0.758 56.585 55.803 0.039 0.000 0.872 209 Q CB -1.634 27.121 28.738 0.028 0.000 1.151 209 Q HN 0.480 nan 8.270 nan 0.000 0.417 210 I N 0.193 120.795 120.570 0.054 0.000 2.608 210 I HA 0.358 4.528 4.170 0.000 0.000 0.295 210 I C 0.054 176.209 176.117 0.063 0.000 1.049 210 I CA -0.875 60.456 61.300 0.052 0.000 1.063 210 I CB 2.116 40.149 38.000 0.055 0.000 1.248 210 I HN 0.095 nan 8.210 nan 0.000 0.424 211 Q N 5.976 125.807 119.800 0.052 0.000 2.330 211 Q HA 0.387 4.727 4.340 0.000 0.000 0.269 211 Q C -2.457 173.573 176.000 0.051 0.000 1.022 211 Q CA -1.877 53.965 55.803 0.064 0.000 0.796 211 Q CB 2.323 31.089 28.738 0.048 0.000 1.271 211 Q HN 0.319 nan 8.270 nan 0.000 0.450 212 P HA -0.038 nan 4.420 nan 0.000 0.263 212 P C 0.370 177.682 177.300 0.020 0.000 1.195 212 P CA 0.418 63.532 63.100 0.023 0.000 0.762 212 P CB 0.453 32.169 31.700 0.025 0.000 0.799 213 I N 0.110 120.678 120.570 -0.003 0.000 3.564 213 I HA 0.403 4.573 4.170 0.000 0.000 0.294 213 I C 0.303 176.414 176.117 -0.009 0.000 1.289 213 I CA -0.042 61.256 61.300 -0.002 0.000 1.325 213 I CB -0.067 37.928 38.000 -0.008 0.000 1.039 213 I HN 0.263 nan 8.210 nan 0.000 0.474 214 A N 1.290 124.103 122.820 -0.013 0.000 2.583 214 A HA 0.607 4.927 4.320 0.000 0.000 0.298 214 A C -1.123 176.449 177.584 -0.021 0.000 1.055 214 A CA -0.562 51.465 52.037 -0.018 0.000 0.714 214 A CB 0.976 19.956 19.000 -0.034 0.000 1.277 214 A HN 0.371 nan 8.150 nan 0.000 0.406 215 E N 1.768 121.965 120.200 -0.005 0.000 2.361 215 E HA 0.491 4.841 4.350 0.000 0.000 0.270 215 E C -0.960 175.641 176.600 0.002 0.000 0.911 215 E CA -0.664 55.739 56.400 0.004 0.000 0.818 215 E CB 0.822 30.558 29.700 0.060 0.000 1.332 215 E HN 0.651 nan 8.360 nan 0.000 0.402 216 R N 2.793 123.284 120.500 -0.014 0.000 2.832 216 R HA 0.444 4.784 4.340 0.000 0.000 0.271 216 R C -0.577 175.710 176.300 -0.023 0.000 0.996 216 R CA -0.853 55.235 56.100 -0.021 0.000 0.977 216 R CB 1.451 31.730 30.300 -0.035 0.000 1.168 216 R HN 0.574 nan 8.270 nan 0.000 0.482 217 E N 0.495 120.671 120.200 -0.039 0.000 2.145 217 E HA 0.441 4.791 4.350 0.000 0.000 0.270 217 E C -0.573 175.975 176.600 -0.088 0.000 0.906 217 E CA -0.505 55.853 56.400 -0.070 0.000 0.761 217 E CB 1.557 31.214 29.700 -0.072 0.000 1.116 217 E HN 0.741 nan 8.360 nan 0.000 0.408 218 G N 2.175 110.899 108.800 -0.126 0.000 2.671 218 G HA2 0.221 4.181 3.960 0.000 0.000 0.275 218 G HA3 0.221 4.181 3.960 0.000 0.000 0.275 218 G C -0.208 174.572 174.900 -0.200 0.000 1.368 218 G CA -0.338 44.693 45.100 -0.115 0.000 1.044 218 G HN 0.682 nan 8.290 nan 0.000 0.543 219 D N -3.372 116.944 120.400 -0.141 0.000 2.673 219 D HA 0.075 4.715 4.640 0.000 0.000 0.278 219 D C 0.493 176.801 176.300 0.015 0.000 1.393 219 D CA -0.844 53.061 54.000 -0.159 0.000 0.805 219 D CB -0.659 40.123 40.800 -0.032 0.000 1.110 219 D HN 0.732 nan 8.370 nan 0.000 0.476 220 W N -0.034 121.290 121.300 0.039 0.000 0.884 220 W HA -0.312 4.348 4.660 0.000 0.000 0.223 220 W C 0.703 177.252 176.519 0.051 0.000 0.938 220 W CA 0.516 57.889 57.345 0.047 0.000 0.355 220 W CB -1.632 27.852 29.460 0.040 0.000 1.935 220 W HN 0.226 nan 8.180 nan 0.000 1.232 221 S N 1.112 116.967 115.700 0.259 0.000 2.592 221 S HA 0.660 5.130 4.470 0.000 0.000 0.271 221 S C 0.984 175.665 174.600 0.135 0.000 1.326 221 S CA -0.034 58.267 58.200 0.168 0.000 1.024 221 S CB 1.840 65.113 63.200 0.121 0.000 0.921 221 S HN 0.613 nan 8.310 nan 0.000 0.527 222 A N 2.679 125.560 122.820 0.101 0.000 1.930 222 A HA -0.044 4.276 4.320 0.000 0.000 0.217 222 A C 2.076 179.716 177.584 0.094 0.000 1.175 222 A CA 1.691 53.773 52.037 0.076 0.000 0.627 222 A CB -0.891 18.122 19.000 0.021 0.000 0.815 222 A HN 0.876 nan 8.150 nan 0.000 0.443 223 M N 1.165 120.817 119.600 0.086 0.000 2.080 223 M HA -0.159 4.321 4.480 0.000 0.000 0.260 223 M C 2.425 178.827 176.300 0.169 0.000 1.068 223 M CA 2.388 57.762 55.300 0.124 0.000 1.109 223 M CB -0.770 31.881 32.600 0.085 0.000 1.342 223 M HN 0.588 nan 8.290 nan 0.000 0.405 224 S N -0.785 114.981 115.700 0.110 0.000 2.353 224 S HA -0.121 4.349 4.470 0.000 0.000 0.222 224 S C 2.252 176.896 174.600 0.073 0.000 1.035 224 S CA 1.480 59.724 58.200 0.073 0.000 1.025 224 S CB -2.001 61.225 63.200 0.043 0.000 0.902 224 S HN 0.582 nan 8.310 nan 0.000 0.440 225 G N 0.690 109.546 108.800 0.093 0.000 2.507 225 G HA2 -0.207 3.753 3.960 0.000 0.000 0.221 225 G HA3 -0.207 3.753 3.960 0.000 0.000 0.221 225 G C 1.158 176.119 174.900 0.101 0.000 1.119 225 G CA 1.058 46.210 45.100 0.086 0.000 0.751 225 G HN 0.525 nan 8.290 nan 0.000 0.574 226 F N 0.999 120.944 119.950 -0.009 0.000 2.053 226 F HA 0.044 4.571 4.527 0.000 0.000 0.292 226 F C 2.964 178.756 175.800 -0.015 0.000 1.125 226 F CA 1.854 59.845 58.000 -0.016 0.000 1.193 226 F CB -0.661 38.328 39.000 -0.018 0.000 0.996 226 F HN 0.187 nan 8.300 nan 0.000 0.470 227 Q N -0.099 119.626 119.800 -0.125 0.000 2.045 227 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 227 Q C 2.262 178.142 176.000 -0.200 0.000 0.991 227 Q CA 2.216 57.889 55.803 -0.216 0.000 0.851 227 Q CB -0.373 28.347 28.738 -0.030 0.000 0.911 227 Q HN 0.438 nan 8.270 nan 0.000 0.418 228 Q N -0.352 119.383 119.800 -0.108 0.000 2.061 228 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 228 Q C 2.142 178.071 176.000 -0.118 0.000 0.984 228 Q CA 1.834 57.583 55.803 -0.091 0.000 0.846 228 Q CB -0.666 28.039 28.738 -0.054 0.000 0.902 228 Q HN 0.401 nan 8.270 nan 0.000 0.421 229 T N 1.014 115.490 114.554 -0.131 0.000 2.962 229 T HA -0.058 4.292 4.350 0.000 0.000 0.270 229 T C 1.751 176.340 174.700 -0.186 0.000 1.088 229 T CA 0.654 62.677 62.100 -0.128 0.000 1.127 229 T CB 0.019 68.834 68.868 -0.088 0.000 0.883 229 T HN 0.097 nan 8.240 nan 0.000 0.493 230 M N 1.161 120.578 119.600 -0.306 0.000 2.073 230 M HA 0.000 4.480 4.480 0.000 0.000 0.259 230 M C 2.407 178.594 176.300 -0.189 0.000 1.079 230 M CA 1.528 56.633 55.300 -0.324 0.000 1.131 230 M CB -1.127 31.154 32.600 -0.532 0.000 1.316 230 M HN 0.254 nan 8.290 nan 0.000 0.415 231 Q N -0.416 119.284 119.800 -0.166 0.000 2.133 231 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 231 Q C 2.037 177.987 176.000 -0.084 0.000 0.991 231 Q CA 2.233 57.973 55.803 -0.105 0.000 0.867 231 Q CB -0.441 28.246 28.738 -0.086 0.000 0.911 231 Q HN 0.516 nan 8.270 nan 0.000 0.417 232 M N 0.356 119.904 119.600 -0.087 0.000 2.080 232 M HA -0.194 4.286 4.480 0.000 0.000 0.260 232 M C 1.818 178.080 176.300 -0.063 0.000 1.068 232 M CA 1.555 56.814 55.300 -0.068 0.000 1.109 232 M CB 0.031 32.590 32.600 -0.069 0.000 1.342 232 M HN 0.231 nan 8.290 nan 0.000 0.405 233 L N 0.221 121.398 121.223 -0.075 0.000 2.217 233 L HA -0.176 4.164 4.340 0.000 0.000 0.211 233 L C 1.819 178.657 176.870 -0.054 0.000 1.107 233 L CA 0.596 55.399 54.840 -0.062 0.000 0.783 233 L CB -0.769 41.249 42.059 -0.069 0.000 0.919 233 L HN 0.399 nan 8.230 nan 0.000 0.442 234 N N 0.108 118.771 118.700 -0.062 0.000 2.409 234 N HA -0.107 4.633 4.740 0.000 0.000 0.179 234 N C 1.080 176.567 175.510 -0.037 0.000 1.032 234 N CA 0.764 53.785 53.050 -0.049 0.000 0.898 234 N CB 0.105 38.559 38.487 -0.055 0.000 0.971 234 N HN 0.436 nan 8.380 nan 0.000 0.441 235 E N -0.078 120.099 120.200 -0.038 0.000 2.445 235 E HA 0.140 4.490 4.350 0.000 0.000 0.189 235 E C 0.766 177.350 176.600 -0.025 0.000 1.069 235 E CA -0.046 56.336 56.400 -0.030 0.000 0.871 235 E CB -0.008 29.674 29.700 -0.030 0.000 0.991 235 E HN 0.315 nan 8.360 nan 0.000 0.481 236 G N 1.729 110.513 108.800 -0.026 0.000 2.189 236 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 236 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 236 G C 0.356 175.243 174.900 -0.021 0.000 0.975 236 G CA 0.097 45.185 45.100 -0.021 0.000 0.644 236 G HN 0.318 nan 8.290 nan 0.000 0.537 237 I N 1.135 121.690 120.570 -0.025 0.000 2.347 237 I HA 0.422 4.592 4.170 0.000 0.000 0.294 237 I C 0.302 176.402 176.117 -0.028 0.000 1.090 237 I CA -0.352 60.933 61.300 -0.025 0.000 1.314 237 I CB 1.440 39.424 38.000 -0.027 0.000 1.423 237 I HN -0.015 nan 8.210 nan 0.000 0.503 238 V N 9.731 129.632 119.914 -0.023 0.000 2.325 238 V HA 0.480 4.600 4.120 0.000 0.000 0.280 238 V C -1.859 174.223 176.094 -0.019 0.000 1.016 238 V CA -1.528 60.758 62.300 -0.023 0.000 0.818 238 V CB 1.379 33.192 31.823 -0.017 0.000 1.019 238 V HN 0.559 nan 8.190 nan 0.000 0.434 239 P HA 0.286 nan 4.420 nan 0.000 0.293 239 P C 0.410 177.703 177.300 -0.013 0.000 1.298 239 P CA 0.463 63.547 63.100 -0.026 0.000 0.757 239 P CB 0.784 32.451 31.700 -0.055 0.000 1.262 240 T N -5.243 109.310 114.554 -0.001 0.000 3.043 240 T HA 0.607 4.957 4.350 0.000 0.000 0.272 240 T C 0.199 174.829 174.700 -0.116 0.000 0.990 240 T CA 0.084 62.211 62.100 0.046 0.000 0.897 240 T CB -0.162 68.829 68.868 0.205 0.000 1.111 240 T HN 0.711 nan 8.240 nan 0.000 0.529 241 A N 0.949 123.645 122.820 -0.207 0.000 2.594 241 A HA 0.748 5.068 4.320 0.000 0.000 0.296 241 A C -1.482 175.965 177.584 -0.227 0.000 1.056 241 A CA -0.904 50.920 52.037 -0.354 0.000 0.693 241 A CB 1.279 19.851 19.000 -0.713 0.000 1.278 241 A HN 0.325 nan 8.150 nan 0.000 0.408 242 M N 1.646 121.123 119.600 -0.206 0.000 2.457 242 M HA 0.542 5.022 4.480 0.000 0.000 0.300 242 M C -1.404 174.752 176.300 -0.240 0.000 1.141 242 M CA -0.350 54.828 55.300 -0.203 0.000 0.901 242 M CB 2.223 34.740 32.600 -0.139 0.000 1.687 242 M HN 0.574 nan 8.290 nan 0.000 0.449 243 L N 3.198 124.183 121.223 -0.397 0.000 2.305 243 L HA 0.680 5.020 4.340 0.000 0.000 0.284 243 L C -0.987 175.593 176.870 -0.484 0.000 1.013 243 L CA -0.897 53.619 54.840 -0.539 0.000 0.819 243 L CB 1.588 42.956 42.059 -1.152 0.000 1.227 243 L HN 0.389 nan 8.230 nan 0.000 0.417 244 V N 1.705 121.589 119.914 -0.050 0.000 2.581 244 V HA 0.377 4.497 4.120 0.000 0.000 0.303 244 V C 0.972 177.358 176.094 0.487 0.000 1.041 244 V CA -0.472 61.927 62.300 0.164 0.000 0.907 244 V CB 1.641 33.546 31.823 0.136 0.000 0.994 244 V HN 0.884 nan 8.190 nan 0.000 0.442 245 A N 3.392 126.528 122.820 0.527 0.000 2.186 245 A HA -0.000 4.320 4.320 0.000 0.000 0.219 245 A C 0.819 178.683 177.584 0.468 0.000 1.159 245 A CA 1.694 53.976 52.037 0.409 0.000 0.680 245 A CB -0.685 18.417 19.000 0.171 0.000 0.787 245 A HN 1.127 nan 8.150 nan 0.000 0.467 246 N N -2.846 116.129 118.700 0.459 0.000 3.265 246 N HA 0.040 4.780 4.740 0.000 0.000 0.235 246 N C -0.929 174.770 175.510 0.314 0.000 1.343 246 N CA -0.085 53.221 53.050 0.426 0.000 0.904 246 N CB -0.068 38.701 38.487 0.470 0.000 1.492 246 N HN -0.161 nan 8.380 nan 0.000 0.504 247 D N 0.762 121.310 120.400 0.247 0.000 2.106 247 D HA -0.182 4.458 4.640 0.000 0.000 0.191 247 D C 1.420 177.885 176.300 0.276 0.000 0.997 247 D CA 2.020 56.158 54.000 0.230 0.000 0.834 247 D CB 0.007 40.879 40.800 0.120 0.000 0.956 247 D HN 0.651 nan 8.370 nan 0.000 0.448 248 Q N -0.401 119.529 119.800 0.216 0.000 2.077 248 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 248 Q C 2.325 178.417 176.000 0.153 0.000 0.989 248 Q CA 1.292 57.202 55.803 0.178 0.000 0.853 248 Q CB -0.132 28.690 28.738 0.140 0.000 0.907 248 Q HN 0.346 nan 8.270 nan 0.000 0.418 249 M N -0.618 119.097 119.600 0.193 0.000 2.296 249 M HA -0.092 4.388 4.480 0.000 0.000 0.265 249 M C 2.211 178.584 176.300 0.122 0.000 1.064 249 M CA 1.010 56.402 55.300 0.154 0.000 1.109 249 M CB -0.155 32.545 32.600 0.166 0.000 1.396 249 M HN 0.250 nan 8.290 nan 0.000 0.430 250 A N 0.577 123.485 122.820 0.148 0.000 1.933 250 A HA -0.158 4.162 4.320 0.000 0.000 0.218 250 A C 2.074 179.695 177.584 0.061 0.000 1.175 250 A CA 1.263 53.374 52.037 0.124 0.000 0.628 250 A CB -0.687 18.422 19.000 0.180 0.000 0.814 250 A HN 0.434 nan 8.150 nan 0.000 0.444 251 L N 0.115 121.341 121.223 0.005 0.000 1.994 251 L HA -0.049 4.291 4.340 0.000 0.000 0.208 251 L C 2.463 179.279 176.870 -0.090 0.000 1.071 251 L CA 2.499 57.208 54.840 -0.219 0.000 0.745 251 L CB -1.106 40.711 42.059 -0.404 0.000 0.892 251 L HN 0.300 nan 8.230 nan 0.000 0.431 252 G N -1.225 107.577 108.800 0.003 0.000 2.442 252 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 252 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 252 G C 1.584 176.594 174.900 0.183 0.000 1.141 252 G CA 0.958 46.125 45.100 0.112 0.000 0.763 252 G HN 0.680 nan 8.290 nan 0.000 0.554 253 A N 0.786 123.665 122.820 0.098 0.000 1.858 253 A HA -0.002 4.318 4.320 0.000 0.000 0.216 253 A C 2.478 180.099 177.584 0.061 0.000 1.190 253 A CA 1.915 53.991 52.037 0.065 0.000 0.617 253 A CB -0.412 18.608 19.000 0.034 0.000 0.827 253 A HN 0.376 nan 8.150 nan 0.000 0.443 254 M N -1.335 118.286 119.600 0.036 0.000 2.149 254 M HA -0.175 4.305 4.480 0.000 0.000 0.261 254 M C 2.422 178.745 176.300 0.039 0.000 1.064 254 M CA 1.561 56.873 55.300 0.020 0.000 1.102 254 M CB -0.375 32.217 32.600 -0.014 0.000 1.369 254 M HN 0.364 nan 8.290 nan 0.000 0.408 255 R N 0.693 121.229 120.500 0.059 0.000 2.088 255 R HA -0.151 4.189 4.340 0.000 0.000 0.232 255 R C 2.229 178.658 176.300 0.216 0.000 1.136 255 R CA 2.110 58.260 56.100 0.084 0.000 0.926 255 R CB -0.722 29.578 30.300 0.000 0.000 0.837 255 R HN 0.412 nan 8.270 nan 0.000 0.429 256 A N 1.231 124.285 122.820 0.391 0.000 1.917 256 A HA -0.191 4.129 4.320 0.000 0.000 0.219 256 A C 2.351 179.986 177.584 0.085 0.000 1.182 256 A CA 1.686 53.867 52.037 0.241 0.000 0.633 256 A CB -0.638 18.306 19.000 -0.093 0.000 0.819 256 A HN 0.390 nan 8.150 nan 0.000 0.448 257 I N -0.719 119.884 120.570 0.056 0.000 2.163 257 I HA -0.247 3.923 4.170 0.000 0.000 0.243 257 I C 2.638 178.774 176.117 0.032 0.000 1.085 257 I CA 1.911 63.225 61.300 0.024 0.000 1.347 257 I CB -0.641 37.367 38.000 0.014 0.000 1.044 257 I HN 0.298 nan 8.210 nan 0.000 0.408 258 T N 0.039 114.619 114.554 0.043 0.000 2.737 258 T HA -0.165 4.185 4.350 0.000 0.000 0.265 258 T C 1.566 176.290 174.700 0.040 0.000 1.038 258 T CA 1.158 63.278 62.100 0.034 0.000 1.144 258 T CB -0.272 68.611 68.868 0.025 0.000 0.866 258 T HN 0.387 nan 8.240 nan 0.000 0.434 259 E N 1.077 121.317 120.200 0.068 0.000 2.515 259 E HA 0.028 4.378 4.350 0.000 0.000 0.201 259 E C 1.303 177.937 176.600 0.056 0.000 1.071 259 E CA 0.251 56.694 56.400 0.071 0.000 0.880 259 E CB 0.024 29.800 29.700 0.127 0.000 0.828 259 E HN 0.279 nan 8.360 nan 0.000 0.540 260 S N -0.667 115.058 115.700 0.041 0.000 2.554 260 S HA 0.199 4.669 4.470 0.000 0.000 0.226 260 S C 1.153 175.761 174.600 0.013 0.000 0.980 260 S CA 0.362 58.574 58.200 0.020 0.000 0.939 260 S CB 1.093 64.296 63.200 0.004 0.000 0.832 260 S HN 0.478 nan 8.310 nan 0.000 0.486 261 G N 1.481 110.291 108.800 0.017 0.000 2.159 261 G HA2 -0.230 3.730 3.960 0.000 0.000 0.256 261 G HA3 -0.230 3.730 3.960 0.000 0.000 0.256 261 G C -0.032 174.874 174.900 0.010 0.000 0.977 261 G CA 0.096 45.203 45.100 0.012 0.000 0.652 261 G HN 0.460 nan 8.290 nan 0.000 0.531 262 L N -0.455 120.774 121.223 0.011 0.000 2.352 262 L HA 0.662 5.002 4.340 0.000 0.000 0.269 262 L C 0.865 177.742 176.870 0.012 0.000 1.034 262 L CA -1.155 53.691 54.840 0.009 0.000 0.806 262 L CB 1.231 43.293 42.059 0.005 0.000 1.244 262 L HN 0.025 nan 8.230 nan 0.000 0.447 263 R N 1.162 121.670 120.500 0.013 0.000 2.215 263 R HA 0.343 4.683 4.340 0.000 0.000 0.337 263 R C -0.902 175.409 176.300 0.018 0.000 1.010 263 R CA -0.711 55.399 56.100 0.016 0.000 0.871 263 R CB 1.233 31.543 30.300 0.017 0.000 1.134 263 R HN 0.295 nan 8.270 nan 0.000 0.477 264 V N 3.299 123.224 119.914 0.018 0.000 2.681 264 V HA -0.054 4.066 4.120 0.000 0.000 0.306 264 V C 1.515 177.624 176.094 0.025 0.000 1.077 264 V CA 2.000 64.311 62.300 0.019 0.000 1.224 264 V CB 0.432 32.268 31.823 0.023 0.000 0.879 264 V HN 1.165 nan 8.190 nan 0.000 0.494 265 G N 4.514 113.329 108.800 0.025 0.000 4.686 265 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 265 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 265 G C 1.103 176.032 174.900 0.048 0.000 1.589 265 G CA 0.483 45.607 45.100 0.039 0.000 1.172 265 G HN 1.386 nan 8.290 nan 0.000 0.660 266 A N -0.079 122.764 122.820 0.039 0.000 1.902 266 A HA 0.104 4.424 4.320 0.000 0.000 0.217 266 A C 1.945 179.553 177.584 0.040 0.000 1.181 266 A CA 2.799 54.858 52.037 0.037 0.000 0.623 266 A CB -0.459 18.556 19.000 0.025 0.000 0.818 266 A HN 0.536 nan 8.150 nan 0.000 0.443 267 D N -1.278 119.141 120.400 0.032 0.000 2.414 267 D HA 0.221 4.861 4.640 0.000 0.000 0.237 267 D C 0.366 176.684 176.300 0.031 0.000 0.975 267 D CA 0.692 54.710 54.000 0.029 0.000 0.917 267 D CB 0.202 41.012 40.800 0.016 0.000 1.061 267 D HN 0.353 nan 8.370 nan 0.000 0.480 268 I N 1.287 121.864 120.570 0.012 0.000 2.466 268 I HA 0.148 4.318 4.170 0.000 0.000 0.279 268 I C -0.199 175.893 176.117 -0.042 0.000 1.033 268 I CA -0.319 60.970 61.300 -0.019 0.000 1.123 268 I CB 1.849 39.833 38.000 -0.027 0.000 1.237 268 I HN -0.265 nan 8.210 nan 0.000 0.460 269 S N 3.954 119.598 115.700 -0.094 0.000 2.584 269 S HA 0.485 4.955 4.470 0.000 0.000 0.270 269 S C -0.009 174.525 174.600 -0.109 0.000 1.346 269 S CA -0.318 57.819 58.200 -0.104 0.000 1.018 269 S CB 1.350 64.430 63.200 -0.200 0.000 0.899 269 S HN 0.357 nan 8.310 nan 0.000 0.542 270 V N 1.831 121.717 119.914 -0.046 0.000 2.971 270 V HA 0.602 4.722 4.120 0.000 0.000 0.309 270 V C -0.980 175.122 176.094 0.013 0.000 1.130 270 V CA -0.660 61.623 62.300 -0.028 0.000 0.964 270 V CB 2.272 34.098 31.823 0.006 0.000 1.029 270 V HN 0.617 nan 8.190 nan 0.000 0.427 271 V N 1.972 121.896 119.914 0.017 0.000 2.668 271 V HA 0.815 4.935 4.120 0.000 0.000 0.304 271 V C 0.462 176.627 176.094 0.119 0.000 1.071 271 V CA 0.021 62.358 62.300 0.061 0.000 0.894 271 V CB 1.703 33.565 31.823 0.066 0.000 1.008 271 V HN 1.036 nan 8.190 nan 0.000 0.425 272 G N 2.113 110.995 108.800 0.136 0.000 2.671 272 G HA2 0.649 4.609 3.960 0.000 0.000 0.275 272 G HA3 0.649 4.609 3.960 0.000 0.000 0.275 272 G C -1.928 173.132 174.900 0.268 0.000 1.368 272 G CA -0.526 44.699 45.100 0.209 0.000 1.044 272 G HN 0.529 nan 8.290 nan 0.000 0.543 273 Y N -0.868 119.506 120.300 0.124 0.000 2.401 273 Y HA 0.427 4.977 4.550 0.000 0.000 0.330 273 Y C 0.023 175.945 175.900 0.036 0.000 1.071 273 Y CA -0.216 57.934 58.100 0.084 0.000 1.049 273 Y CB 2.195 40.749 38.460 0.157 0.000 1.239 273 Y HN 0.691 nan 8.280 nan 0.000 0.437 274 D N 1.521 121.866 120.400 -0.092 0.000 1.798 274 D HA -0.179 4.461 4.640 0.000 0.000 0.257 274 D C -0.384 175.831 176.300 -0.142 0.000 0.691 274 D CA 1.406 55.361 54.000 -0.075 0.000 1.306 274 D CB -0.918 39.977 40.800 0.159 0.000 1.429 274 D HN 0.676 nan 8.370 nan 0.000 0.772 275 D N 0.795 121.137 120.400 -0.097 0.000 2.872 275 D HA -0.133 4.507 4.640 0.000 0.000 0.248 275 D C -0.093 176.180 176.300 -0.045 0.000 1.104 275 D CA 1.506 55.438 54.000 -0.114 0.000 0.784 275 D CB -1.103 39.602 40.800 -0.159 0.000 1.036 275 D HN 0.481 nan 8.370 nan 0.000 0.426 276 T N -1.983 112.548 114.554 -0.040 0.000 2.766 276 T HA 0.212 4.562 4.350 0.000 0.000 0.295 276 T C 1.429 176.092 174.700 -0.063 0.000 1.024 276 T CA -0.260 61.837 62.100 -0.004 0.000 1.018 276 T CB 1.175 69.890 68.868 -0.256 0.000 1.002 276 T HN 0.122 nan 8.240 nan 0.000 0.532 277 E N 0.936 121.136 120.200 0.000 0.000 2.058 277 E HA -0.166 4.184 4.350 0.000 0.000 0.194 277 E C 1.841 178.377 176.600 -0.107 0.000 0.997 277 E CA 1.698 58.083 56.400 -0.026 0.000 0.801 277 E CB -0.401 29.315 29.700 0.026 0.000 0.746 277 E HN 0.699 nan 8.360 nan 0.000 0.450 278 D N 0.391 120.711 120.400 -0.134 0.000 2.149 278 D HA -0.138 4.502 4.640 0.000 0.000 0.198 278 D C 2.063 178.043 176.300 -0.535 0.000 0.990 278 D CA 1.543 55.440 54.000 -0.172 0.000 0.839 278 D CB -0.532 40.261 40.800 -0.012 0.000 0.948 278 D HN 0.171 nan 8.370 nan 0.000 0.460 279 S N 0.627 115.847 115.700 -0.800 0.000 2.413 279 S HA -0.254 4.216 4.470 0.000 0.000 0.237 279 S C 1.931 176.137 174.600 -0.657 0.000 1.044 279 S CA 1.809 59.289 58.200 -1.200 0.000 1.024 279 S CB -0.789 62.070 63.200 -0.568 0.000 0.829 279 S HN 0.322 nan 8.310 nan 0.000 0.475 280 S N -0.736 114.760 115.700 -0.339 0.000 2.603 280 S HA 0.095 4.565 4.470 0.000 0.000 0.229 280 S C 1.088 175.632 174.600 -0.095 0.000 0.972 280 S CA 0.382 58.481 58.200 -0.168 0.000 0.935 280 S CB -0.891 62.243 63.200 -0.110 0.000 0.769 280 S HN 0.651 nan 8.310 nan 0.000 0.536 281 C N 1.266 120.513 119.300 -0.089 0.000 2.969 281 C HA 0.490 4.950 4.460 0.000 0.000 0.260 281 C C -0.381 174.711 174.990 0.169 0.000 1.618 281 C CA -1.151 57.885 59.018 0.030 0.000 1.774 281 C CB -1.565 26.192 27.740 0.027 0.000 3.063 281 C HN 0.461 nan 8.230 nan 0.000 0.506 282 Y N 1.673 121.970 120.300 -0.004 0.000 2.314 282 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 282 Y C 0.711 176.611 175.900 0.001 0.000 1.266 282 Y CA -0.851 57.247 58.100 -0.002 0.000 1.391 282 Y CB 0.417 38.877 38.460 0.000 0.000 1.306 282 Y HN 0.094 nan 8.280 nan 0.000 0.558 283 I N 5.293 125.939 120.570 0.127 0.000 2.310 283 I HA 0.226 4.396 4.170 0.000 0.000 0.287 283 I C -2.166 173.981 176.117 0.051 0.000 1.073 283 I CA -2.144 59.196 61.300 0.066 0.000 1.216 283 I CB 0.062 38.078 38.000 0.027 0.000 1.415 283 I HN 0.312 nan 8.210 nan 0.000 0.480 284 P HA 0.476 nan 4.420 nan 0.000 0.284 284 P C -2.863 174.501 177.300 0.106 0.000 1.292 284 P CA -2.140 61.003 63.100 0.071 0.000 0.800 284 P CB 0.021 31.752 31.700 0.051 0.000 1.188 285 P HA 0.012 nan 4.420 nan 0.000 0.261 285 P C -0.215 177.122 177.300 0.062 0.000 1.183 285 P CA 0.258 63.394 63.100 0.060 0.000 0.761 285 P CB -0.001 31.710 31.700 0.019 0.000 0.785 286 L N 4.984 126.244 121.223 0.062 0.000 2.331 286 L HA 0.239 4.579 4.340 0.000 0.000 0.278 286 L C -0.003 176.869 176.870 0.003 0.000 1.106 286 L CA 0.658 55.541 54.840 0.071 0.000 0.824 286 L CB 0.257 42.403 42.059 0.144 0.000 1.142 286 L HN 0.253 nan 8.230 nan 0.000 0.443 287 T N 4.361 118.925 114.554 0.017 0.000 2.832 287 T HA 0.485 4.835 4.350 0.000 0.000 0.296 287 T C 0.047 174.730 174.700 -0.028 0.000 0.968 287 T CA -0.026 62.060 62.100 -0.023 0.000 1.107 287 T CB 0.685 69.550 68.868 -0.004 0.000 0.916 287 T HN 0.854 nan 8.240 nan 0.000 0.517 288 T N 1.955 116.461 114.554 -0.079 0.000 2.671 288 T HA 0.553 4.903 4.350 0.000 0.000 0.300 288 T C -1.623 172.970 174.700 -0.178 0.000 1.238 288 T CA -0.768 61.282 62.100 -0.083 0.000 1.020 288 T CB 0.874 69.704 68.868 -0.064 0.000 1.503 288 T HN 0.285 nan 8.240 nan 0.000 0.497 289 I N 3.006 123.402 120.570 -0.289 0.000 2.312 289 I HA 0.404 4.574 4.170 0.000 0.000 0.290 289 I C 0.402 176.202 176.117 -0.528 0.000 1.008 289 I CA -0.642 60.359 61.300 -0.498 0.000 1.226 289 I CB 1.033 38.444 38.000 -0.982 0.000 1.371 289 I HN 0.629 nan 8.210 nan 0.000 0.468 290 K N 6.888 127.050 120.400 -0.397 0.000 2.339 290 K HA 0.217 4.537 4.320 0.000 0.000 0.286 290 K C -0.483 175.795 176.600 -0.537 0.000 1.050 290 K CA -0.212 55.845 56.287 -0.383 0.000 0.956 290 K CB 0.623 32.972 32.500 -0.252 0.000 0.990 290 K HN 0.553 nan 8.250 nan 0.000 0.475 291 Q N 3.615 122.964 119.800 -0.752 0.000 2.401 291 Q HA 0.052 4.392 4.340 0.000 0.000 0.260 291 Q C -1.226 174.092 176.000 -1.137 0.000 1.034 291 Q CA -0.640 54.352 55.803 -1.350 0.000 0.737 291 Q CB 1.420 29.139 28.738 -1.698 0.000 1.227 291 Q HN 0.544 nan 8.270 nan 0.000 0.488 292 D N 2.896 123.004 120.400 -0.487 0.000 2.540 292 D HA -0.022 4.618 4.640 0.000 0.000 0.237 292 D C 0.288 176.641 176.300 0.088 0.000 1.181 292 D CA 0.131 54.060 54.000 -0.119 0.000 1.119 292 D CB -0.203 40.629 40.800 0.053 0.000 1.119 292 D HN 0.446 nan 8.370 nan 0.000 0.498 293 F N 1.405 121.430 119.950 0.125 0.000 2.147 293 F HA -0.255 4.271 4.527 -0.000 0.000 0.301 293 F C 2.534 178.398 175.800 0.106 0.000 1.084 293 F CA 0.811 58.898 58.000 0.145 0.000 1.268 293 F CB -0.109 38.904 39.000 0.023 0.000 1.009 293 F HN 0.237 nan 8.300 nan 0.000 0.486 294 R N 0.038 120.682 120.500 0.239 0.000 2.083 294 R HA -0.184 4.156 4.340 0.000 0.000 0.237 294 R C 2.226 178.589 176.300 0.104 0.000 1.137 294 R CA 1.371 57.553 56.100 0.135 0.000 0.951 294 R CB -1.176 29.178 30.300 0.090 0.000 0.851 294 R HN 0.300 nan 8.270 nan 0.000 0.434 295 L N 1.310 122.597 121.223 0.107 0.000 1.994 295 L HA -0.169 4.171 4.340 0.000 0.000 0.208 295 L C 2.269 179.155 176.870 0.026 0.000 1.071 295 L CA 1.477 56.353 54.840 0.060 0.000 0.745 295 L CB -0.905 41.193 42.059 0.065 0.000 0.892 295 L HN 0.107 nan 8.230 nan 0.000 0.431 296 L N 0.037 121.294 121.223 0.056 0.000 1.956 296 L HA -0.101 4.239 4.340 0.000 0.000 0.216 296 L C 2.389 179.270 176.870 0.019 0.000 1.073 296 L CA 2.440 57.264 54.840 -0.027 0.000 0.762 296 L CB -1.622 40.484 42.059 0.078 0.000 0.889 296 L HN 0.326 nan 8.230 nan 0.000 0.433 297 G N -1.280 107.566 108.800 0.077 0.000 2.469 297 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 297 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 297 G C 1.501 176.413 174.900 0.021 0.000 1.150 297 G CA 0.862 45.991 45.100 0.048 0.000 0.763 297 G HN 0.572 nan 8.290 nan 0.000 0.561 298 Q N 0.181 119.995 119.800 0.022 0.000 2.020 298 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 298 Q C 2.627 178.624 176.000 -0.005 0.000 0.982 298 Q CA 2.116 57.924 55.803 0.009 0.000 0.838 298 Q CB -0.788 27.957 28.738 0.012 0.000 0.899 298 Q HN 0.413 nan 8.270 nan 0.000 0.423 299 T N 0.931 115.476 114.554 -0.015 0.000 2.684 299 T HA -0.118 4.232 4.350 0.000 0.000 0.267 299 T C 2.115 176.799 174.700 -0.026 0.000 1.036 299 T CA 1.593 63.676 62.100 -0.028 0.000 1.148 299 T CB -0.316 68.518 68.868 -0.055 0.000 0.863 299 T HN 0.286 nan 8.240 nan 0.000 0.436 300 S N 0.727 116.412 115.700 -0.025 0.000 2.374 300 S HA -0.128 4.342 4.470 0.000 0.000 0.227 300 S C 2.275 176.865 174.600 -0.017 0.000 1.037 300 S CA 1.125 59.313 58.200 -0.021 0.000 1.024 300 S CB -0.572 62.619 63.200 -0.015 0.000 0.861 300 S HN 0.291 nan 8.310 nan 0.000 0.456 301 V N 1.963 121.869 119.914 -0.013 0.000 2.283 301 V HA -0.156 3.964 4.120 0.000 0.000 0.243 301 V C 2.053 178.140 176.094 -0.012 0.000 1.039 301 V CA 1.855 64.147 62.300 -0.013 0.000 1.016 301 V CB -0.857 30.960 31.823 -0.010 0.000 0.650 301 V HN 0.332 nan 8.190 nan 0.000 0.449 302 D N -0.032 120.362 120.400 -0.011 0.000 2.133 302 D HA -0.242 4.398 4.640 0.000 0.000 0.192 302 D C 2.266 178.560 176.300 -0.010 0.000 1.001 302 D CA 1.881 55.876 54.000 -0.010 0.000 0.844 302 D CB -0.293 40.501 40.800 -0.010 0.000 0.944 302 D HN 0.307 nan 8.370 nan 0.000 0.447 303 R N 0.183 120.676 120.500 -0.012 0.000 2.081 303 R HA -0.068 4.272 4.340 0.000 0.000 0.235 303 R C 2.119 178.415 176.300 -0.007 0.000 1.131 303 R CA 0.801 56.895 56.100 -0.009 0.000 0.960 303 R CB -0.769 29.525 30.300 -0.010 0.000 0.856 303 R HN 0.174 nan 8.270 nan 0.000 0.436 304 L N 0.365 121.582 121.223 -0.011 0.000 2.187 304 L HA -0.065 4.275 4.340 0.000 0.000 0.213 304 L C 1.776 178.640 176.870 -0.009 0.000 1.100 304 L CA 1.612 56.445 54.840 -0.012 0.000 0.765 304 L CB -0.213 41.833 42.059 -0.022 0.000 0.904 304 L HN 0.316 nan 8.230 nan 0.000 0.437 305 L N -1.567 119.651 121.223 -0.008 0.000 2.072 305 L HA -0.166 4.174 4.340 0.000 0.000 0.205 305 L C 2.557 179.425 176.870 -0.004 0.000 1.079 305 L CA 1.009 55.846 54.840 -0.007 0.000 0.752 305 L CB -0.528 41.527 42.059 -0.007 0.000 0.906 305 L HN 0.330 nan 8.230 nan 0.000 0.436 306 Q N 0.138 119.936 119.800 -0.003 0.000 2.061 306 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 306 Q C 2.366 178.367 176.000 0.001 0.000 0.984 306 Q CA 1.427 57.230 55.803 -0.001 0.000 0.846 306 Q CB -0.209 28.528 28.738 -0.002 0.000 0.902 306 Q HN 0.489 nan 8.270 nan 0.000 0.421 307 L N 0.006 121.231 121.223 0.003 0.000 2.046 307 L HA -0.188 4.152 4.340 0.000 0.000 0.208 307 L C 2.596 179.469 176.870 0.005 0.000 1.077 307 L CA 0.956 55.800 54.840 0.007 0.000 0.747 307 L CB -0.496 41.570 42.059 0.011 0.000 0.896 307 L HN 0.200 nan 8.230 nan 0.000 0.432 308 S N -0.650 115.051 115.700 0.002 0.000 2.442 308 S HA -0.193 4.277 4.470 0.000 0.000 0.236 308 S C 1.571 176.171 174.600 0.001 0.000 1.007 308 S CA 1.171 59.371 58.200 0.001 0.000 0.965 308 S CB -0.082 63.116 63.200 -0.003 0.000 0.773 308 S HN 0.463 nan 8.310 nan 0.000 0.504 309 Q N -0.092 119.708 119.800 0.001 0.000 2.217 309 Q HA 0.284 4.624 4.340 0.000 0.000 0.226 309 Q C 0.953 176.955 176.000 0.002 0.000 0.875 309 Q CA 0.135 55.939 55.803 0.001 0.000 0.974 309 Q CB 0.117 28.855 28.738 -0.000 0.000 1.079 309 Q HN 0.598 nan 8.270 nan 0.000 0.463 310 G N 1.619 110.422 108.800 0.004 0.000 2.337 310 G HA2 -0.361 3.599 3.960 0.000 0.000 0.290 310 G HA3 -0.361 3.599 3.960 0.000 0.000 0.290 310 G C 0.019 174.922 174.900 0.005 0.000 1.003 310 G CA 0.544 45.647 45.100 0.005 0.000 0.825 310 G HN 0.462 nan 8.290 nan 0.000 0.509 311 Q N -0.308 119.495 119.800 0.004 0.000 2.314 311 Q HA 0.570 4.910 4.340 0.000 0.000 0.258 311 Q C 0.800 176.803 176.000 0.005 0.000 0.954 311 Q CA 0.017 55.822 55.803 0.003 0.000 0.890 311 Q CB 0.635 29.374 28.738 0.002 0.000 1.210 311 Q HN 0.674 nan 8.270 nan 0.000 0.410 312 A N 4.139 126.961 122.820 0.004 0.000 2.981 312 A HA 0.284 4.604 4.320 0.000 0.000 0.280 312 A C 0.074 177.661 177.584 0.005 0.000 1.743 312 A CA -0.242 51.798 52.037 0.005 0.000 1.430 312 A CB -0.814 18.189 19.000 0.004 0.000 1.085 312 A HN 0.606 nan 8.150 nan 0.000 0.597 313 V N -1.314 118.604 119.914 0.007 0.000 2.872 313 V HA 0.292 4.412 4.120 0.000 0.000 0.367 313 V C -0.016 176.085 176.094 0.011 0.000 1.343 313 V CA -0.931 61.372 62.300 0.006 0.000 1.219 313 V CB -0.411 31.414 31.823 0.004 0.000 1.308 313 V HN 0.389 nan 8.190 nan 0.000 0.610 314 K N 2.023 122.431 120.400 0.014 0.000 2.258 314 K HA 0.685 5.005 4.320 0.000 0.000 0.264 314 K C 0.807 177.418 176.600 0.018 0.000 1.007 314 K CA 1.255 57.554 56.287 0.020 0.000 0.941 314 K CB 1.221 33.732 32.500 0.018 0.000 0.966 314 K HN 1.021 nan 8.250 nan 0.000 0.480 315 G N 1.326 110.141 108.800 0.025 0.000 2.342 315 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 315 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 315 G C -1.097 173.819 174.900 0.026 0.000 1.243 315 G CA -0.608 44.504 45.100 0.020 0.000 1.083 315 G HN 0.666 nan 8.290 nan 0.000 0.500 316 N N 0.462 119.173 118.700 0.019 0.000 2.362 316 N HA 0.513 5.253 4.740 0.000 0.000 0.298 316 N C -0.636 174.879 175.510 0.008 0.000 1.048 316 N CA -0.221 52.842 53.050 0.021 0.000 0.858 316 N CB 1.998 40.499 38.487 0.024 0.000 1.218 316 N HN 0.779 nan 8.380 nan 0.000 0.488 317 Q N 2.516 122.316 119.800 -0.000 0.000 2.342 317 Q HA 0.455 4.795 4.340 0.000 0.000 0.267 317 Q C -1.471 174.504 176.000 -0.042 0.000 1.038 317 Q CA -0.839 54.950 55.803 -0.023 0.000 0.832 317 Q CB 1.483 30.200 28.738 -0.034 0.000 1.323 317 Q HN 0.482 nan 8.270 nan 0.000 0.448 318 L N 3.406 124.599 121.223 -0.049 0.000 2.313 318 L HA 0.407 4.747 4.340 0.000 0.000 0.283 318 L C -1.192 175.621 176.870 -0.094 0.000 1.013 318 L CA -0.426 54.376 54.840 -0.063 0.000 0.816 318 L CB 1.517 43.551 42.059 -0.040 0.000 1.236 318 L HN 0.578 nan 8.230 nan 0.000 0.419 319 L N 6.897 128.019 121.223 -0.170 0.000 2.289 319 L HA 0.581 4.921 4.340 0.000 0.000 0.285 319 L C -1.902 174.963 176.870 -0.009 0.000 1.049 319 L CA -1.752 52.965 54.840 -0.205 0.000 0.804 319 L CB 1.005 42.686 42.059 -0.629 0.000 1.195 319 L HN 0.427 nan 8.230 nan 0.000 0.428 320 P HA 0.221 nan 4.420 nan 0.000 0.270 320 P C -0.822 176.577 177.300 0.165 0.000 1.223 320 P CA -0.066 63.080 63.100 0.076 0.000 0.785 320 P CB 1.310 33.028 31.700 0.030 0.000 0.923 321 V N -2.196 117.758 119.914 0.065 0.000 3.167 321 V HA 0.926 5.046 4.120 0.000 0.000 0.310 321 V C -0.665 175.379 176.094 -0.084 0.000 1.207 321 V CA -0.846 61.434 62.300 -0.034 0.000 1.059 321 V CB 1.549 33.320 31.823 -0.087 0.000 1.079 321 V HN 0.888 nan 8.190 nan 0.000 0.446 322 S N 0.787 116.395 115.700 -0.152 0.000 2.588 322 S HA 0.736 5.206 4.470 0.000 0.000 0.269 322 S C -1.443 173.056 174.600 -0.169 0.000 1.157 322 S CA -0.695 57.426 58.200 -0.132 0.000 0.824 322 S CB 1.544 64.683 63.200 -0.102 0.000 1.126 322 S HN 1.803 nan 8.310 nan 0.000 0.464 323 L N 1.840 122.976 121.223 -0.145 0.000 2.292 323 L HA 0.734 5.074 4.340 0.000 0.000 0.284 323 L C -1.087 175.686 176.870 -0.163 0.000 1.065 323 L CA -0.268 54.469 54.840 -0.172 0.000 0.806 323 L CB 1.233 43.183 42.059 -0.181 0.000 1.175 323 L HN 0.647 nan 8.230 nan 0.000 0.431 324 V N 5.708 125.519 119.914 -0.172 0.000 2.304 324 V HA 0.335 4.455 4.120 0.000 0.000 0.278 324 V C 0.017 176.026 176.094 -0.141 0.000 1.018 324 V CA -0.851 61.366 62.300 -0.139 0.000 0.814 324 V CB 0.669 32.415 31.823 -0.128 0.000 1.021 324 V HN 0.659 nan 8.190 nan 0.000 0.440 325 K N 4.537 124.857 120.400 -0.134 0.000 2.349 325 K HA 0.425 4.745 4.320 0.000 0.000 0.289 325 K C 0.078 176.649 176.600 -0.048 0.000 1.064 325 K CA -0.215 56.005 56.287 -0.112 0.000 0.947 325 K CB 1.261 33.714 32.500 -0.079 0.000 1.007 325 K HN 0.461 nan 8.250 nan 0.000 0.478 326 R N 1.400 121.884 120.500 -0.027 0.000 2.769 326 R HA 0.288 4.628 4.340 0.000 0.000 0.117 326 R C 0.469 176.784 176.300 0.026 0.000 1.152 326 R CA -0.222 55.875 56.100 -0.005 0.000 0.887 326 R CB 0.360 30.652 30.300 -0.013 0.000 1.099 326 R HN 0.200 nan 8.270 nan 0.000 0.398 327 K N 0.291 120.712 120.400 0.034 0.000 2.413 327 K HA 0.159 4.479 4.320 0.000 0.000 0.204 327 K C 0.732 177.365 176.600 0.056 0.000 1.041 327 K CA 0.434 56.748 56.287 0.046 0.000 1.082 327 K CB 1.210 33.733 32.500 0.039 0.000 0.871 327 K HN 0.664 nan 8.250 nan 0.000 0.535 328 T N -1.162 113.429 114.554 0.061 0.000 3.100 328 T HA -0.015 4.335 4.350 0.000 0.000 0.253 328 T C 0.935 175.671 174.700 0.060 0.000 1.118 328 T CA 0.062 62.198 62.100 0.059 0.000 1.058 328 T CB -0.291 68.614 68.868 0.063 0.000 0.953 328 T HN 0.103 nan 8.240 nan 0.000 0.515 329 T N 1.001 115.614 114.554 0.098 0.000 2.893 329 T HA 0.750 5.100 4.350 0.000 0.000 0.324 329 T C -0.480 174.292 174.700 0.120 0.000 1.082 329 T CA -0.871 61.304 62.100 0.125 0.000 0.983 329 T CB 0.639 69.685 68.868 0.296 0.000 1.005 329 T HN 0.280 nan 8.240 nan 0.000 0.475 330 L N 0.000 121.289 121.223 0.109 0.000 2.949 330 L HA 0.000 4.340 4.340 0.000 0.000 0.249 330 L CA 0.000 54.891 54.840 0.085 0.000 0.813 330 L CB 0.000 42.094 42.059 0.059 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502