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 1vbl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KELGHEVLKP YDGWAAYGEG TTGGAMASPQ NVFVVTNRTE LIQALGGNNH DATA SEQUENCE TNQYNSVPKI IYVKGTIDLN VDDNNQPVGP DFYKDPHFDF EAYLREYDPA DATA SEQUENCE TWGKKEVEGP LEEARVRSQK KQKDRIMVYV GSNTSIIGVG KDAKIKGGGF DATA SEQUENCE LIKNVDNVII RNIEFEAPLD YFPEWDPTDG TLGEWNSEYD SISIEGSSHI DATA SEQUENCE WIDHNTFTDG DHPDRSLGTY FGRPFQQHDG ALDIKNSSDF ITISYNVFTN DATA SEQUENCE HDKVTLIGAS DSRMADSGHL RVTLHHNYYK NVTQRLPRVR FGQVHIYNNY DATA SEQUENCE YEFSNLADYD FQYAWGVGVF SQIYAQNNYF SFDWDIDPSL IIKVWSKNEE DATA SEQUENCE SMYETGTIVD LPNGRRYIDL VASYNESNTL QLKKEVTWKP MFYHVIHPTP DATA SEQUENCE SVPALVKAKA GAGNLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.524 176.600 -0.127 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 0.671 120.694 120.200 -0.296 0.000 2.371 2 E HA 0.054 4.422 4.350 0.031 0.000 0.257 2 E C 0.570 177.211 176.600 0.068 0.000 1.134 2 E CA -0.360 55.956 56.400 -0.139 0.000 0.919 2 E CB 0.612 30.213 29.700 -0.165 0.000 1.025 2 E HN 0.347 nan 8.360 nan 0.000 0.438 3 L N 1.816 123.118 121.223 0.132 0.000 2.131 3 L HA -0.042 4.317 4.340 0.031 0.000 0.210 3 L C 1.885 178.903 176.870 0.246 0.000 1.092 3 L CA 2.197 57.143 54.840 0.177 0.000 0.759 3 L CB -0.847 41.313 42.059 0.168 0.000 0.903 3 L HN 0.721 nan 8.230 nan 0.000 0.435 4 G N -2.588 106.436 108.800 0.374 0.000 2.598 4 G HA2 -0.236 3.743 3.960 0.031 0.000 0.215 4 G HA3 -0.236 3.743 3.960 0.031 0.000 0.215 4 G C 1.023 176.085 174.900 0.270 0.000 1.131 4 G CA 0.568 45.789 45.100 0.203 0.000 0.785 4 G HN 0.530 nan 8.290 nan 0.000 0.539 5 H N 0.006 119.140 119.070 0.107 0.000 2.551 5 H HA 0.234 4.809 4.556 0.031 0.000 0.266 5 H C 0.835 176.220 175.328 0.093 0.000 0.964 5 H CA -0.253 55.845 56.048 0.083 0.000 1.180 5 H CB 0.315 30.122 29.762 0.074 0.000 1.408 5 H HN 0.389 nan 8.280 nan 0.000 0.563 6 E N 0.951 121.291 120.200 0.233 0.000 2.360 6 E HA 0.263 4.631 4.350 0.031 0.000 0.269 6 E C -0.196 176.561 176.600 0.262 0.000 1.022 6 E CA -0.278 56.253 56.400 0.218 0.000 0.887 6 E CB 1.427 31.260 29.700 0.221 0.000 0.990 6 E HN 0.116 nan 8.360 nan 0.000 0.426 7 V N 0.628 120.674 119.914 0.221 0.000 3.155 7 V HA 0.466 4.605 4.120 0.031 0.000 0.313 7 V C -0.490 175.597 176.094 -0.012 0.000 1.162 7 V CA -1.331 61.080 62.300 0.184 0.000 1.048 7 V CB 1.317 33.182 31.823 0.070 0.000 1.092 7 V HN 0.528 nan 8.190 nan 0.000 0.447 8 L N 1.798 122.835 121.223 -0.309 0.000 2.455 8 L HA 0.376 4.735 4.340 0.031 0.000 0.272 8 L C 0.520 177.179 176.870 -0.351 0.000 1.174 8 L CA 0.406 54.763 54.840 -0.805 0.000 0.869 8 L CB -0.008 41.596 42.059 -0.759 0.000 1.130 8 L HN 0.788 nan 8.230 nan 0.000 0.474 9 K N 6.966 127.188 120.400 -0.296 0.000 2.440 9 K HA 0.067 4.405 4.320 0.031 0.000 0.270 9 K C -1.486 175.147 176.600 0.054 0.000 0.980 9 K CA -0.383 55.852 56.287 -0.086 0.000 0.953 9 K CB -0.171 32.203 32.500 -0.209 0.000 0.925 9 K HN 0.504 nan 8.250 nan 0.000 0.497 10 P HA -0.216 nan 4.420 nan 0.000 0.217 10 P C -0.056 177.160 177.300 -0.139 0.000 1.148 10 P CA 1.814 64.910 63.100 -0.006 0.000 0.834 10 P CB 0.088 31.793 31.700 0.007 0.000 0.783 11 Y N -1.551 118.961 120.300 0.354 0.000 2.682 11 Y HA 0.270 4.839 4.550 0.031 0.000 0.251 11 Y C 0.562 176.699 175.900 0.395 0.000 1.172 11 Y CA -0.924 57.330 58.100 0.256 0.000 1.186 11 Y CB -0.141 38.184 38.460 -0.225 0.000 1.216 11 Y HN -0.153 nan 8.280 nan 0.000 0.540 12 D N 1.768 122.439 120.400 0.451 0.000 2.508 12 D HA 0.380 5.039 4.640 0.031 0.000 0.224 12 D C 0.817 177.306 176.300 0.314 0.000 1.171 12 D CA 1.319 55.548 54.000 0.382 0.000 1.006 12 D CB -0.340 40.566 40.800 0.177 0.000 1.073 12 D HN 0.542 nan 8.370 nan 0.000 0.513 13 G N 2.368 111.428 108.800 0.434 0.000 2.828 13 G HA2 -0.305 3.674 3.960 0.031 0.000 0.463 13 G HA3 -0.305 3.674 3.960 0.031 0.000 0.463 13 G C 0.859 175.876 174.900 0.194 0.000 1.394 13 G CA -0.157 45.189 45.100 0.409 0.000 0.862 13 G HN 0.508 nan 8.290 nan 0.000 0.540 14 W N 0.197 121.649 121.300 0.253 0.000 2.341 14 W HA 0.058 4.736 4.660 0.031 0.000 0.283 14 W C 2.871 179.359 176.519 -0.052 0.000 1.215 14 W CA 1.627 59.031 57.345 0.097 0.000 1.211 14 W CB -0.145 29.475 29.460 0.266 0.000 1.131 14 W HN 0.925 nan 8.180 nan 0.000 0.552 15 A N -0.052 122.910 122.820 0.237 0.000 2.172 15 A HA 0.089 4.427 4.320 0.031 0.000 0.216 15 A C 1.905 179.508 177.584 0.030 0.000 1.154 15 A CA 1.485 53.601 52.037 0.132 0.000 0.701 15 A CB -0.788 18.316 19.000 0.173 0.000 0.789 15 A HN 0.180 nan 8.150 nan 0.000 0.465 16 A N -1.704 121.016 122.820 -0.166 0.000 2.218 16 A HA 0.254 4.593 4.320 0.031 0.000 0.209 16 A C 0.742 178.088 177.584 -0.396 0.000 1.168 16 A CA -0.310 51.578 52.037 -0.249 0.000 0.804 16 A CB -0.514 18.364 19.000 -0.204 0.000 0.834 16 A HN 0.527 nan 8.150 nan 0.000 0.482 17 Y N 0.992 120.865 120.300 -0.711 0.000 2.811 17 Y HA 0.270 4.839 4.550 0.032 0.000 0.334 17 Y C 1.433 177.205 175.900 -0.212 0.000 1.247 17 Y CA 1.155 58.896 58.100 -0.598 0.000 1.526 17 Y CB -0.002 37.952 38.460 -0.844 0.000 1.284 17 Y HN 0.688 nan 8.280 nan 0.000 0.586 18 G N 4.828 113.092 108.800 -0.894 0.000 2.596 18 G HA2 -0.355 3.624 3.960 0.031 0.000 0.304 18 G HA3 -0.355 3.624 3.960 0.031 0.000 0.304 18 G C 0.778 175.485 174.900 -0.323 0.000 1.189 18 G CA 0.562 45.290 45.100 -0.620 0.000 0.986 18 G HN 0.630 nan 8.290 nan 0.000 0.548 19 E N 2.933 122.968 120.200 -0.275 0.000 2.502 19 E HA 0.327 4.696 4.350 0.031 0.000 0.194 19 E C 1.648 178.134 176.600 -0.190 0.000 1.062 19 E CA 1.561 57.831 56.400 -0.217 0.000 0.867 19 E CB -0.305 29.270 29.700 -0.209 0.000 0.888 19 E HN 1.880 nan 8.360 nan 0.000 0.510 20 G N 0.637 109.337 108.800 -0.167 0.000 2.642 20 G HA2 -0.243 3.736 3.960 0.031 0.000 0.231 20 G HA3 -0.243 3.736 3.960 0.031 0.000 0.231 20 G C -0.278 174.620 174.900 -0.004 0.000 1.338 20 G CA -0.094 44.973 45.100 -0.056 0.000 0.883 20 G HN 0.142 nan 8.290 nan 0.000 0.570 21 T N 0.313 114.882 114.554 0.025 0.000 2.809 21 T HA 0.616 4.985 4.350 0.031 0.000 0.284 21 T C 1.145 175.876 174.700 0.052 0.000 0.992 21 T CA 0.548 62.695 62.100 0.079 0.000 0.957 21 T CB 1.467 70.436 68.868 0.167 0.000 0.942 21 T HN 1.457 nan 8.240 nan 0.000 0.439 22 T N -0.570 114.014 114.554 0.050 0.000 3.003 22 T HA 0.488 4.857 4.350 0.031 0.000 0.261 22 T C 1.450 176.193 174.700 0.071 0.000 1.003 22 T CA 0.356 62.486 62.100 0.050 0.000 0.917 22 T CB 0.006 68.874 68.868 -0.000 0.000 1.084 22 T HN 0.946 nan 8.240 nan 0.000 0.522 23 G N 1.571 110.423 108.800 0.086 0.000 2.634 23 G HA2 -0.152 3.827 3.960 0.031 0.000 0.309 23 G HA3 -0.152 3.827 3.960 0.031 0.000 0.309 23 G C 0.823 175.738 174.900 0.024 0.000 1.265 23 G CA 0.115 45.257 45.100 0.069 0.000 0.998 23 G HN 1.255 nan 8.290 nan 0.000 0.551 24 G N -0.018 108.785 108.800 0.004 0.000 3.609 24 G HA2 0.604 4.583 3.960 0.031 0.000 0.280 24 G HA3 0.604 4.583 3.960 0.031 0.000 0.280 24 G C 1.441 176.310 174.900 -0.052 0.000 1.155 24 G CA 1.568 46.657 45.100 -0.017 0.000 0.876 24 G HN 1.640 nan 8.290 nan 0.000 0.535 25 A N 0.885 123.673 122.820 -0.054 0.000 1.948 25 A HA -0.078 4.261 4.320 0.031 0.000 0.220 25 A C 2.068 179.519 177.584 -0.222 0.000 1.177 25 A CA 1.168 53.126 52.037 -0.133 0.000 0.636 25 A CB -0.271 18.689 19.000 -0.066 0.000 0.815 25 A HN 0.430 nan 8.150 nan 0.000 0.449 26 M N 0.261 119.785 119.600 -0.126 0.000 2.581 26 M HA 0.213 4.712 4.480 0.031 0.000 0.224 26 M C 0.709 176.957 176.300 -0.087 0.000 1.171 26 M CA -0.133 55.100 55.300 -0.111 0.000 0.993 26 M CB -0.364 32.198 32.600 -0.064 0.000 1.685 26 M HN 0.403 nan 8.290 nan 0.000 0.479 27 A N 0.764 123.528 122.820 -0.094 0.000 2.462 27 A HA 0.317 4.656 4.320 0.031 0.000 0.243 27 A C 0.458 178.015 177.584 -0.044 0.000 1.076 27 A CA -0.135 51.873 52.037 -0.048 0.000 0.773 27 A CB 0.258 19.240 19.000 -0.030 0.000 1.010 27 A HN 0.371 nan 8.150 nan 0.000 0.493 28 S N 3.505 119.188 115.700 -0.027 0.000 2.585 28 S HA 0.268 4.757 4.470 0.031 0.000 0.273 28 S C -1.271 173.305 174.600 -0.040 0.000 1.339 28 S CA -0.519 57.666 58.200 -0.024 0.000 1.028 28 S CB 0.556 63.745 63.200 -0.018 0.000 0.906 28 S HN 0.717 nan 8.310 nan 0.000 0.528 29 P HA -0.217 nan 4.420 nan 0.000 0.218 29 P C 1.089 178.321 177.300 -0.113 0.000 1.146 29 P CA 1.222 64.299 63.100 -0.039 0.000 0.813 29 P CB 0.055 31.745 31.700 -0.016 0.000 0.778 30 Q N -0.242 119.490 119.800 -0.114 0.000 2.435 30 Q HA -0.022 4.337 4.340 0.031 0.000 0.207 30 Q C 0.602 176.403 176.000 -0.331 0.000 0.956 30 Q CA 0.895 56.598 55.803 -0.167 0.000 0.917 30 Q CB -1.069 27.625 28.738 -0.075 0.000 0.997 30 Q HN 0.412 nan 8.270 nan 0.000 0.497 31 N N 0.311 118.834 118.700 -0.295 0.000 2.321 31 N HA 0.211 4.970 4.740 0.031 0.000 0.242 31 N C -1.251 174.000 175.510 -0.432 0.000 1.141 31 N CA -0.209 52.646 53.050 -0.324 0.000 0.864 31 N CB 1.348 39.846 38.487 0.019 0.000 1.100 31 N HN -0.088 nan 8.380 nan 0.000 0.510 32 V N 1.873 121.428 119.914 -0.598 0.000 2.357 32 V HA 0.446 4.585 4.120 0.031 0.000 0.284 32 V C -0.725 175.113 176.094 -0.426 0.000 1.018 32 V CA -0.541 61.595 62.300 -0.274 0.000 0.841 32 V CB 0.215 32.017 31.823 -0.036 0.000 0.991 32 V HN 0.055 nan 8.190 nan 0.000 0.437 33 F N 3.340 123.337 119.950 0.077 0.000 2.575 33 F HA 0.778 5.324 4.527 0.032 0.000 0.330 33 F C -0.023 175.871 175.800 0.157 0.000 1.056 33 F CA -1.269 56.787 58.000 0.093 0.000 0.964 33 F CB 1.904 40.935 39.000 0.051 0.000 1.258 33 F HN 0.116 nan 8.300 nan 0.000 0.484 34 V N 2.519 122.630 119.914 0.329 0.000 2.443 34 V HA 0.613 4.752 4.120 0.031 0.000 0.293 34 V C -0.790 175.411 176.094 0.179 0.000 1.021 34 V CA -0.813 61.633 62.300 0.242 0.000 0.848 34 V CB 1.608 33.521 31.823 0.150 0.000 0.998 34 V HN 0.674 nan 8.190 nan 0.000 0.424 35 V N 1.987 121.987 119.914 0.143 0.000 2.715 35 V HA 0.821 4.960 4.120 0.031 0.000 0.310 35 V C 0.504 176.631 176.094 0.055 0.000 1.054 35 V CA 0.222 62.575 62.300 0.087 0.000 0.928 35 V CB 1.757 33.619 31.823 0.065 0.000 1.007 35 V HN 0.885 nan 8.190 nan 0.000 0.437 36 T N -0.958 113.616 114.554 0.032 0.000 3.058 36 T HA 0.355 4.724 4.350 0.031 0.000 0.278 36 T C 0.233 174.930 174.700 -0.005 0.000 0.974 36 T CA 0.420 62.526 62.100 0.011 0.000 0.893 36 T CB -0.685 68.188 68.868 0.009 0.000 1.138 36 T HN 1.153 nan 8.240 nan 0.000 0.529 37 N N -0.378 118.320 118.700 -0.003 0.000 3.020 37 N HA 0.351 5.110 4.740 0.031 0.000 0.248 37 N C 0.384 175.885 175.510 -0.015 0.000 1.480 37 N CA -1.125 51.916 53.050 -0.016 0.000 0.874 37 N CB 1.250 39.727 38.487 -0.017 0.000 1.433 37 N HN -0.104 nan 8.380 nan 0.000 0.530 38 R N -0.589 119.895 120.500 -0.027 0.000 2.096 38 R HA -0.142 4.217 4.340 0.031 0.000 0.240 38 R C 0.824 177.118 176.300 -0.010 0.000 1.139 38 R CA 2.719 58.804 56.100 -0.026 0.000 0.952 38 R CB -0.837 29.440 30.300 -0.038 0.000 0.854 38 R HN 0.752 nan 8.270 nan 0.000 0.436 39 T N 0.912 115.461 114.554 -0.009 0.000 2.684 39 T HA -0.148 4.221 4.350 0.031 0.000 0.267 39 T C 1.482 176.178 174.700 -0.006 0.000 1.036 39 T CA 1.829 63.928 62.100 -0.002 0.000 1.148 39 T CB -0.209 68.660 68.868 0.001 0.000 0.863 39 T HN 0.474 nan 8.240 nan 0.000 0.436 40 E N 0.602 120.801 120.200 -0.003 0.000 2.153 40 E HA -0.103 4.266 4.350 0.031 0.000 0.194 40 E C 2.169 178.749 176.600 -0.033 0.000 0.988 40 E CA 0.714 57.111 56.400 -0.005 0.000 0.811 40 E CB -0.269 29.442 29.700 0.019 0.000 0.746 40 E HN 0.246 nan 8.360 nan 0.000 0.466 41 L N 1.190 122.406 121.223 -0.012 0.000 2.027 41 L HA -0.132 4.227 4.340 0.031 0.000 0.206 41 L C 2.085 178.938 176.870 -0.027 0.000 1.074 41 L CA 1.566 56.404 54.840 -0.002 0.000 0.745 41 L CB -0.269 41.821 42.059 0.051 0.000 0.898 41 L HN 0.075 nan 8.230 nan 0.000 0.433 42 I N -0.821 119.744 120.570 -0.008 0.000 2.361 42 I HA -0.292 3.897 4.170 0.031 0.000 0.251 42 I C 2.458 178.545 176.117 -0.050 0.000 1.133 42 I CA 1.112 62.411 61.300 -0.003 0.000 1.413 42 I CB -0.316 37.698 38.000 0.023 0.000 1.073 42 I HN 0.453 nan 8.210 nan 0.000 0.424 43 Q N 0.669 120.424 119.800 -0.075 0.000 2.079 43 Q HA -0.133 4.226 4.340 0.031 0.000 0.200 43 Q C 2.516 178.357 176.000 -0.266 0.000 0.974 43 Q CA 1.593 57.332 55.803 -0.106 0.000 0.840 43 Q CB -0.274 28.427 28.738 -0.063 0.000 0.898 43 Q HN 0.547 nan 8.270 nan 0.000 0.430 44 A N 0.934 123.499 122.820 -0.424 0.000 1.972 44 A HA -0.127 4.211 4.320 0.031 0.000 0.219 44 A C 1.946 179.121 177.584 -0.681 0.000 1.169 44 A CA 1.053 52.481 52.037 -1.014 0.000 0.635 44 A CB -0.506 17.983 19.000 -0.851 0.000 0.810 44 A HN 0.290 nan 8.150 nan 0.000 0.446 45 L N -1.948 119.093 121.223 -0.304 0.000 2.554 45 L HA 0.177 4.536 4.340 0.031 0.000 0.226 45 L C 1.747 178.561 176.870 -0.092 0.000 1.137 45 L CA 0.671 55.420 54.840 -0.151 0.000 0.863 45 L CB 0.138 42.166 42.059 -0.052 0.000 0.985 45 L HN 0.598 nan 8.230 nan 0.000 0.451 46 G N -2.255 106.481 108.800 -0.107 0.000 3.302 46 G HA2 -0.001 3.978 3.960 0.031 0.000 0.216 46 G HA3 -0.001 3.978 3.960 0.031 0.000 0.216 46 G C 0.836 175.728 174.900 -0.013 0.000 1.008 46 G CA -0.202 44.877 45.100 -0.034 0.000 0.852 46 G HN 0.282 nan 8.290 nan 0.000 0.485 47 G N -0.260 108.529 108.800 -0.019 0.000 2.218 47 G HA2 -0.152 3.827 3.960 0.031 0.000 0.216 47 G HA3 -0.152 3.827 3.960 0.031 0.000 0.216 47 G C -0.197 174.721 174.900 0.028 0.000 0.994 47 G CA 0.756 45.858 45.100 0.004 0.000 0.637 47 G HN 1.482 nan 8.290 nan 0.000 0.505 48 N N 0.294 119.020 118.700 0.043 0.000 2.549 48 N HA 0.172 4.931 4.740 0.031 0.000 0.290 48 N C 0.745 176.309 175.510 0.091 0.000 1.122 48 N CA 0.198 53.290 53.050 0.070 0.000 0.885 48 N CB 0.727 39.261 38.487 0.078 0.000 1.455 48 N HN 0.213 nan 8.380 nan 0.000 0.521 49 N N 1.789 120.559 118.700 0.116 0.000 2.036 49 N HA -0.304 4.454 4.740 0.031 0.000 0.199 49 N C 1.345 176.978 175.510 0.204 0.000 1.036 49 N CA 1.456 54.608 53.050 0.171 0.000 0.870 49 N CB -0.149 38.448 38.487 0.185 0.000 1.055 49 N HN 0.573 nan 8.380 nan 0.000 0.436 50 H N 0.231 119.356 119.070 0.091 0.000 2.290 50 H HA -0.101 4.474 4.556 0.031 0.000 0.298 50 H C 1.892 177.060 175.328 -0.266 0.000 1.087 50 H CA 2.216 58.215 56.048 -0.082 0.000 1.291 50 H CB -0.522 29.236 29.762 -0.006 0.000 1.369 50 H HN 0.462 nan 8.280 nan 0.000 0.492 51 T N -2.057 112.559 114.554 0.103 0.000 3.118 51 T HA -0.029 4.340 4.350 0.031 0.000 0.260 51 T C 1.582 176.276 174.700 -0.010 0.000 1.139 51 T CA 0.859 63.043 62.100 0.140 0.000 1.085 51 T CB -0.506 68.513 68.868 0.252 0.000 0.934 51 T HN 0.395 nan 8.240 nan 0.000 0.518 52 N N 1.907 120.568 118.700 -0.065 0.000 2.348 52 N HA -0.163 4.596 4.740 0.031 0.000 0.185 52 N C 2.150 177.584 175.510 -0.126 0.000 1.019 52 N CA 1.185 54.211 53.050 -0.040 0.000 0.880 52 N CB -0.208 38.292 38.487 0.021 0.000 0.965 52 N HN 0.756 nan 8.380 nan 0.000 0.437 53 Q N -0.075 119.503 119.800 -0.371 0.000 2.291 53 Q HA -0.172 4.187 4.340 0.031 0.000 0.206 53 Q C 0.503 176.249 176.000 -0.424 0.000 0.976 53 Q CA 1.276 56.802 55.803 -0.462 0.000 0.875 53 Q CB -0.350 27.875 28.738 -0.856 0.000 0.927 53 Q HN 0.605 nan 8.270 nan 0.000 0.450 54 Y N 0.500 120.750 120.300 -0.082 0.000 2.457 54 Y HA 0.183 4.752 4.550 0.032 0.000 0.263 54 Y C 0.450 176.339 175.900 -0.019 0.000 1.164 54 Y CA -0.690 57.383 58.100 -0.045 0.000 1.274 54 Y CB 0.324 38.758 38.460 -0.042 0.000 1.097 54 Y HN 0.125 nan 8.280 nan 0.000 0.523 55 N N 1.061 119.809 118.700 0.079 0.000 2.482 55 N HA -0.015 4.744 4.740 0.031 0.000 0.242 55 N C 0.411 175.948 175.510 0.045 0.000 1.100 55 N CA -0.011 53.077 53.050 0.062 0.000 0.946 55 N CB 0.598 39.108 38.487 0.039 0.000 1.227 55 N HN 0.111 nan 8.380 nan 0.000 0.508 56 S N 1.351 117.082 115.700 0.053 0.000 2.597 56 S HA 0.126 4.615 4.470 0.031 0.000 0.224 56 S C 0.373 174.994 174.600 0.036 0.000 0.955 56 S CA -0.589 57.635 58.200 0.041 0.000 0.933 56 S CB -0.231 62.995 63.200 0.044 0.000 0.788 56 S HN 0.165 nan 8.310 nan 0.000 0.488 57 V N 3.855 123.794 119.914 0.042 0.000 2.529 57 V HA 0.224 4.363 4.120 0.031 0.000 0.292 57 V C -2.235 173.886 176.094 0.044 0.000 1.028 57 V CA -1.618 60.709 62.300 0.044 0.000 1.074 57 V CB 0.244 32.104 31.823 0.060 0.000 0.958 57 V HN 0.251 nan 8.190 nan 0.000 0.481 58 P HA 0.091 nan 4.420 nan 0.000 0.261 58 P C -0.657 176.669 177.300 0.043 0.000 1.183 58 P CA 0.369 63.481 63.100 0.020 0.000 0.761 58 P CB 0.122 31.822 31.700 -0.001 0.000 0.785 59 K N 2.837 123.266 120.400 0.049 0.000 2.542 59 K HA 0.601 4.940 4.320 0.031 0.000 0.259 59 K C -1.385 175.249 176.600 0.056 0.000 0.932 59 K CA -0.847 55.505 56.287 0.108 0.000 0.820 59 K CB 1.742 34.361 32.500 0.199 0.000 1.345 59 K HN 0.173 nan 8.250 nan 0.000 0.432 60 I N 3.212 123.817 120.570 0.059 0.000 2.406 60 I HA 0.416 4.605 4.170 0.031 0.000 0.290 60 I C -0.622 175.476 176.117 -0.031 0.000 0.999 60 I CA -1.072 60.181 61.300 -0.078 0.000 1.124 60 I CB 1.609 39.515 38.000 -0.157 0.000 1.289 60 I HN 0.494 nan 8.210 nan 0.000 0.441 61 I N 6.529 127.011 120.570 -0.146 0.000 2.439 61 I HA 0.278 4.467 4.170 0.031 0.000 0.283 61 I C -1.155 174.868 176.117 -0.157 0.000 1.023 61 I CA -0.648 60.627 61.300 -0.042 0.000 1.100 61 I CB 1.194 39.184 38.000 -0.017 0.000 1.238 61 I HN 0.374 nan 8.210 nan 0.000 0.445 62 Y N 5.410 125.766 120.300 0.094 0.000 2.327 62 Y HA 0.329 4.898 4.550 0.031 0.000 0.336 62 Y C 0.286 176.208 175.900 0.036 0.000 1.035 62 Y CA -0.609 57.520 58.100 0.048 0.000 1.165 62 Y CB 1.349 39.833 38.460 0.040 0.000 1.181 62 Y HN 0.195 nan 8.280 nan 0.000 0.494 63 V N 5.278 125.287 119.914 0.158 0.000 2.368 63 V HA 0.228 4.367 4.120 0.031 0.000 0.266 63 V C -0.063 176.061 176.094 0.049 0.000 1.045 63 V CA -1.002 61.344 62.300 0.077 0.000 0.899 63 V CB 0.844 32.681 31.823 0.022 0.000 1.006 63 V HN 0.592 nan 8.190 nan 0.000 0.470 64 K N 4.337 124.759 120.400 0.037 0.000 2.265 64 K HA 0.648 4.987 4.320 0.031 0.000 0.267 64 K C 0.538 177.127 176.600 -0.018 0.000 0.994 64 K CA 0.547 56.838 56.287 0.007 0.000 0.860 64 K CB 1.255 33.762 32.500 0.011 0.000 1.099 64 K HN 0.963 nan 8.250 nan 0.000 0.448 65 G N 1.959 110.737 108.800 -0.036 0.000 2.593 65 G HA2 -0.238 3.741 3.960 0.031 0.000 0.237 65 G HA3 -0.238 3.741 3.960 0.031 0.000 0.237 65 G C -0.761 174.100 174.900 -0.065 0.000 1.312 65 G CA -0.507 44.565 45.100 -0.046 0.000 0.896 65 G HN 0.559 nan 8.290 nan 0.000 0.574 66 T N 0.887 115.403 114.554 -0.063 0.000 2.767 66 T HA 0.593 4.962 4.350 0.031 0.000 0.288 66 T C 0.422 175.080 174.700 -0.071 0.000 0.963 66 T CA 0.014 62.067 62.100 -0.078 0.000 1.019 66 T CB 0.800 69.627 68.868 -0.068 0.000 0.923 66 T HN 0.547 nan 8.240 nan 0.000 0.468 67 I N 3.382 123.898 120.570 -0.091 0.000 2.354 67 I HA 0.233 4.422 4.170 0.031 0.000 0.286 67 I C -0.241 175.819 176.117 -0.095 0.000 1.007 67 I CA -0.770 60.481 61.300 -0.081 0.000 1.167 67 I CB 1.316 39.270 38.000 -0.077 0.000 1.320 67 I HN 0.489 nan 8.210 nan 0.000 0.458 68 D N 6.824 127.179 120.400 -0.075 0.000 2.280 68 D HA 0.238 4.897 4.640 0.031 0.000 0.243 68 D C 0.643 176.894 176.300 -0.082 0.000 1.129 68 D CA -0.115 53.842 54.000 -0.072 0.000 0.848 68 D CB 1.514 42.285 40.800 -0.049 0.000 1.107 68 D HN 0.434 nan 8.370 nan 0.000 0.471 69 L N 3.301 124.461 121.223 -0.104 0.000 2.509 69 L HA 0.128 4.487 4.340 0.031 0.000 0.222 69 L C 1.405 178.222 176.870 -0.088 0.000 1.123 69 L CA 0.102 54.874 54.840 -0.112 0.000 0.856 69 L CB -0.168 41.792 42.059 -0.165 0.000 0.985 69 L HN 0.425 nan 8.230 nan 0.000 0.456 70 N N 1.253 119.910 118.700 -0.072 0.000 3.250 70 N HA 0.175 4.934 4.740 0.031 0.000 0.307 70 N C -0.854 174.617 175.510 -0.065 0.000 1.355 70 N CA -0.194 52.844 53.050 -0.020 0.000 1.192 70 N CB 0.321 38.810 38.487 0.003 0.000 1.478 70 N HN 0.045 nan 8.380 nan 0.000 0.543 71 V N -1.498 118.347 119.914 -0.115 0.000 3.078 71 V HA 0.509 4.648 4.120 0.031 0.000 0.311 71 V C -0.364 175.573 176.094 -0.262 0.000 1.138 71 V CA -1.152 61.033 62.300 -0.190 0.000 1.007 71 V CB 1.695 33.447 31.823 -0.120 0.000 1.045 71 V HN 0.169 nan 8.190 nan 0.000 0.432 72 D N 0.324 120.521 120.400 -0.339 0.000 2.398 72 D HA 0.180 4.838 4.640 0.031 0.000 0.264 72 D C 0.568 176.810 176.300 -0.097 0.000 1.263 72 D CA -0.132 53.694 54.000 -0.288 0.000 1.037 72 D CB 0.183 40.814 40.800 -0.282 0.000 1.101 72 D HN 0.546 nan 8.370 nan 0.000 0.551 73 D N -1.161 119.229 120.400 -0.017 0.000 2.350 73 D HA -0.091 4.567 4.640 0.031 0.000 0.216 73 D C 0.387 176.684 176.300 -0.005 0.000 0.968 73 D CA 0.594 54.599 54.000 0.008 0.000 0.894 73 D CB -0.151 40.673 40.800 0.041 0.000 0.909 73 D HN 0.320 nan 8.370 nan 0.000 0.520 74 N N 1.043 119.731 118.700 -0.021 0.000 2.235 74 N HA -0.011 4.748 4.740 0.031 0.000 0.209 74 N C -0.057 175.432 175.510 -0.034 0.000 1.122 74 N CA -0.075 52.964 53.050 -0.019 0.000 0.845 74 N CB 0.374 38.852 38.487 -0.015 0.000 1.004 74 N HN 0.052 nan 8.380 nan 0.000 0.499 75 N N 0.771 119.442 118.700 -0.048 0.000 2.741 75 N HA -0.158 4.601 4.740 0.031 0.000 0.251 75 N C -0.773 174.696 175.510 -0.069 0.000 1.112 75 N CA 0.840 53.856 53.050 -0.056 0.000 0.750 75 N CB -0.757 37.708 38.487 -0.036 0.000 1.119 75 N HN 0.353 nan 8.380 nan 0.000 0.561 76 Q N 0.544 120.290 119.800 -0.090 0.000 2.243 76 Q HA 0.388 4.747 4.340 0.031 0.000 0.252 76 Q C -2.034 173.883 176.000 -0.138 0.000 0.909 76 Q CA -1.583 54.164 55.803 -0.093 0.000 0.922 76 Q CB 0.855 29.544 28.738 -0.081 0.000 1.215 76 Q HN 0.176 nan 8.270 nan 0.000 0.427 77 P HA -0.019 nan 4.420 nan 0.000 0.265 77 P C -0.388 176.812 177.300 -0.166 0.000 1.193 77 P CA 0.087 63.120 63.100 -0.111 0.000 0.765 77 P CB 0.603 32.270 31.700 -0.056 0.000 0.823 78 V N 0.516 120.301 119.914 -0.215 0.000 2.864 78 V HA 0.950 5.089 4.120 0.031 0.000 0.314 78 V C 0.150 176.193 176.094 -0.084 0.000 1.073 78 V CA -0.671 61.450 62.300 -0.298 0.000 0.956 78 V CB 1.739 33.043 31.823 -0.866 0.000 1.023 78 V HN 0.688 nan 8.190 nan 0.000 0.435 79 G N 0.968 109.732 108.800 -0.061 0.000 2.820 79 G HA2 0.678 4.657 3.960 0.031 0.000 0.291 79 G HA3 0.678 4.657 3.960 0.031 0.000 0.291 79 G C -1.739 173.132 174.900 -0.049 0.000 1.323 79 G CA -1.157 43.894 45.100 -0.080 0.000 1.055 79 G HN 0.598 nan 8.290 nan 0.000 0.520 80 P HA -0.116 nan 4.420 nan 0.000 0.219 80 P C 1.022 178.455 177.300 0.222 0.000 1.146 80 P CA 1.552 64.588 63.100 -0.106 0.000 0.808 80 P CB 0.060 31.447 31.700 -0.521 0.000 0.779 81 D N -0.289 120.166 120.400 0.092 0.000 2.178 81 D HA -0.223 4.436 4.640 0.031 0.000 0.201 81 D C 1.948 178.320 176.300 0.120 0.000 0.980 81 D CA 0.768 54.835 54.000 0.113 0.000 0.842 81 D CB -1.389 39.444 40.800 0.056 0.000 0.948 81 D HN 0.182 nan 8.370 nan 0.000 0.472 82 F N 0.524 120.426 119.950 -0.080 0.000 2.186 82 F HA -0.126 4.419 4.527 0.031 0.000 0.299 82 F C 1.756 177.458 175.800 -0.164 0.000 1.090 82 F CA 1.196 59.075 58.000 -0.203 0.000 1.307 82 F CB -0.203 38.545 39.000 -0.420 0.000 1.019 82 F HN -0.146 nan 8.300 nan 0.000 0.489 83 Y N -0.221 120.248 120.300 0.282 0.000 2.503 83 Y HA 0.106 4.675 4.550 0.032 0.000 0.278 83 Y C 1.056 176.946 175.900 -0.016 0.000 1.111 83 Y CA -0.050 58.156 58.100 0.176 0.000 1.270 83 Y CB -0.375 38.364 38.460 0.466 0.000 1.063 83 Y HN -0.252 nan 8.280 nan 0.000 0.548 84 K N 2.627 123.163 120.400 0.226 0.000 2.491 84 K HA -0.108 4.231 4.320 0.031 0.000 0.279 84 K C -0.580 176.009 176.600 -0.019 0.000 1.026 84 K CA 0.119 56.447 56.287 0.068 0.000 1.070 84 K CB 0.138 32.800 32.500 0.269 0.000 0.887 84 K HN 0.117 nan 8.250 nan 0.000 0.481 85 D N 4.615 124.965 120.400 -0.083 0.000 2.399 85 D HA 0.044 4.703 4.640 0.031 0.000 0.241 85 D C -1.712 174.605 176.300 0.029 0.000 1.133 85 D CA -1.591 52.395 54.000 -0.024 0.000 0.890 85 D CB 1.138 41.942 40.800 0.006 0.000 1.201 85 D HN 0.281 nan 8.370 nan 0.000 0.432 86 P HA -0.142 nan 4.420 nan 0.000 0.219 86 P C 0.214 177.391 177.300 -0.205 0.000 1.146 86 P CA 1.109 64.096 63.100 -0.188 0.000 0.808 86 P CB 0.141 31.632 31.700 -0.348 0.000 0.779 87 H N -3.015 116.118 119.070 0.105 0.000 2.529 87 H HA 0.222 4.797 4.556 0.031 0.000 0.277 87 H C 0.095 175.532 175.328 0.182 0.000 1.004 87 H CA -0.205 55.913 56.048 0.116 0.000 1.167 87 H CB -0.303 29.522 29.762 0.104 0.000 1.445 87 H HN 0.191 nan 8.280 nan 0.000 0.554 88 F N 1.909 121.936 119.950 0.128 0.000 2.469 88 F HA 0.364 4.909 4.527 0.030 0.000 0.332 88 F C -0.638 175.256 175.800 0.156 0.000 1.103 88 F CA -0.842 57.248 58.000 0.150 0.000 0.979 88 F CB 1.545 40.595 39.000 0.084 0.000 1.137 88 F HN -0.109 nan 8.300 nan 0.000 0.463 89 D N 6.095 126.038 120.400 -0.761 0.000 2.890 89 D HA 0.050 4.709 4.640 0.031 0.000 0.233 89 D C 0.186 176.097 176.300 -0.647 0.000 1.306 89 D CA -0.365 53.365 54.000 -0.450 0.000 0.929 89 D CB 1.190 41.894 40.800 -0.161 0.000 1.512 89 D HN 0.639 nan 8.370 nan 0.000 0.568 90 F N 3.501 123.151 119.950 -0.500 0.000 2.065 90 F HA -0.213 4.331 4.527 0.029 0.000 0.298 90 F C 2.009 177.722 175.800 -0.145 0.000 1.112 90 F CA 1.582 59.434 58.000 -0.246 0.000 1.212 90 F CB 0.442 39.396 39.000 -0.076 0.000 0.975 90 F HN 0.483 nan 8.300 nan 0.000 0.476 91 E N 0.152 120.242 120.200 -0.184 0.000 2.085 91 E HA -0.268 4.100 4.350 0.031 0.000 0.194 91 E C 2.266 178.758 176.600 -0.180 0.000 0.994 91 E CA 1.058 57.319 56.400 -0.233 0.000 0.801 91 E CB -0.387 29.253 29.700 -0.101 0.000 0.743 91 E HN 0.544 nan 8.360 nan 0.000 0.453 92 A N 0.466 123.200 122.820 -0.142 0.000 1.933 92 A HA -0.205 4.134 4.320 0.031 0.000 0.218 92 A C 1.985 179.504 177.584 -0.109 0.000 1.175 92 A CA 1.230 53.196 52.037 -0.119 0.000 0.628 92 A CB -0.661 18.275 19.000 -0.107 0.000 0.814 92 A HN 0.398 nan 8.150 nan 0.000 0.444 93 Y N -0.216 119.960 120.300 -0.206 0.000 2.200 93 Y HA -0.122 4.445 4.550 0.029 0.000 0.290 93 Y C 1.914 177.852 175.900 0.063 0.000 1.137 93 Y CA 1.525 59.624 58.100 -0.001 0.000 1.163 93 Y CB -0.159 38.383 38.460 0.136 0.000 0.988 93 Y HN 0.210 nan 8.280 nan 0.000 0.518 94 L N 0.474 121.724 121.223 0.045 0.000 2.046 94 L HA -0.188 4.171 4.340 0.031 0.000 0.208 94 L C 2.457 179.412 176.870 0.141 0.000 1.077 94 L CA 1.706 56.601 54.840 0.093 0.000 0.747 94 L CB -0.891 41.002 42.059 -0.277 0.000 0.896 94 L HN 0.147 nan 8.230 nan 0.000 0.432 95 R N -0.895 119.584 120.500 -0.035 0.000 2.092 95 R HA -0.184 4.174 4.340 0.031 0.000 0.231 95 R C 2.153 178.367 176.300 -0.144 0.000 1.119 95 R CA 1.248 57.307 56.100 -0.067 0.000 0.970 95 R CB -0.181 30.071 30.300 -0.080 0.000 0.864 95 R HN 0.299 nan 8.270 nan 0.000 0.440 96 E N 0.040 120.063 120.200 -0.294 0.000 2.072 96 E HA -0.144 4.225 4.350 0.031 0.000 0.190 96 E C 0.638 176.830 176.600 -0.680 0.000 0.982 96 E CA 1.307 57.373 56.400 -0.556 0.000 0.803 96 E CB 0.057 29.180 29.700 -0.962 0.000 0.755 96 E HN 0.332 nan 8.360 nan 0.000 0.453 97 Y N 0.506 120.604 120.300 -0.336 0.000 2.507 97 Y HA 0.246 4.814 4.550 0.029 0.000 0.254 97 Y C 0.232 175.765 175.900 -0.612 0.000 1.171 97 Y CA -0.577 57.232 58.100 -0.484 0.000 1.238 97 Y CB 0.045 38.084 38.460 -0.702 0.000 1.148 97 Y HN -0.061 nan 8.280 nan 0.000 0.525 98 D N 2.102 122.115 120.400 -0.646 0.000 2.533 98 D HA -0.061 4.598 4.640 0.031 0.000 0.236 98 D C -1.725 174.200 176.300 -0.625 0.000 1.137 98 D CA -0.991 52.239 54.000 -1.283 0.000 0.867 98 D CB 1.541 42.035 40.800 -0.511 0.000 1.170 98 D HN 0.084 nan 8.370 nan 0.000 0.474 99 P HA -0.123 nan 4.420 nan 0.000 0.217 99 P C 0.797 178.067 177.300 -0.050 0.000 1.148 99 P CA 1.535 64.580 63.100 -0.090 0.000 0.828 99 P CB 0.114 31.830 31.700 0.027 0.000 0.783 100 A N -1.771 120.978 122.820 -0.117 0.000 2.172 100 A HA -0.105 4.234 4.320 0.031 0.000 0.216 100 A C 2.174 179.734 177.584 -0.040 0.000 1.154 100 A CA 2.183 54.187 52.037 -0.057 0.000 0.701 100 A CB -1.212 17.755 19.000 -0.055 0.000 0.789 100 A HN 0.255 nan 8.150 nan 0.000 0.465 101 T N -3.946 110.587 114.554 -0.035 0.000 3.010 101 T HA 0.041 4.410 4.350 0.031 0.000 0.253 101 T C 1.185 175.910 174.700 0.042 0.000 0.939 101 T CA 0.394 62.489 62.100 -0.008 0.000 0.910 101 T CB -0.246 68.612 68.868 -0.016 0.000 1.226 101 T HN 0.614 nan 8.240 nan 0.000 0.508 102 W N 2.079 123.319 121.300 -0.099 0.000 2.812 102 W HA 0.342 5.019 4.660 0.028 0.000 0.263 102 W C 1.062 177.582 176.519 0.002 0.000 1.284 102 W CA 1.006 58.331 57.345 -0.035 0.000 1.430 102 W CB -0.070 29.402 29.460 0.020 0.000 1.088 102 W HN 0.469 nan 8.180 nan 0.000 0.623 103 G N 2.057 110.935 108.800 0.130 0.000 2.552 103 G HA2 -0.365 3.613 3.960 0.031 0.000 0.265 103 G HA3 -0.365 3.613 3.960 0.031 0.000 0.265 103 G C 0.412 175.422 174.900 0.185 0.000 1.234 103 G CA 0.517 45.661 45.100 0.074 0.000 0.944 103 G HN 0.248 nan 8.290 nan 0.000 0.568 104 K N 0.634 121.089 120.400 0.092 0.000 2.493 104 K HA 0.170 4.509 4.320 0.031 0.000 0.207 104 K C 0.507 177.168 176.600 0.102 0.000 1.033 104 K CA -0.395 55.958 56.287 0.109 0.000 1.161 104 K CB 0.340 32.867 32.500 0.045 0.000 0.873 104 K HN 0.195 nan 8.250 nan 0.000 0.491 105 K N 1.913 122.357 120.400 0.074 0.000 2.319 105 K HA 0.019 4.358 4.320 0.031 0.000 0.265 105 K C 0.204 177.014 176.600 0.350 0.000 1.000 105 K CA 0.022 56.339 56.287 0.051 0.000 0.943 105 K CB 0.539 32.862 32.500 -0.295 0.000 0.950 105 K HN 0.217 nan 8.250 nan 0.000 0.485 106 E N 1.358 121.704 120.200 0.244 0.000 2.465 106 E HA -0.032 4.336 4.350 0.031 0.000 0.260 106 E C -0.687 176.165 176.600 0.420 0.000 0.980 106 E CA -0.216 56.325 56.400 0.236 0.000 0.927 106 E CB 0.586 30.369 29.700 0.139 0.000 0.934 106 E HN 0.109 nan 8.360 nan 0.000 0.459 107 V N 5.910 125.927 119.914 0.172 0.000 2.479 107 V HA 0.048 4.187 4.120 0.031 0.000 0.281 107 V C 0.221 176.275 176.094 -0.066 0.000 1.031 107 V CA 0.692 62.898 62.300 -0.156 0.000 1.038 107 V CB -0.045 31.502 31.823 -0.460 0.000 0.981 107 V HN 0.770 nan 8.190 nan 0.000 0.478 108 E N 3.876 124.111 120.200 0.059 0.000 2.454 108 E HA 0.850 5.219 4.350 0.031 0.000 0.279 108 E C -0.264 176.488 176.600 0.255 0.000 1.029 108 E CA -0.610 55.885 56.400 0.159 0.000 0.831 108 E CB 2.156 31.999 29.700 0.238 0.000 1.405 108 E HN 1.037 nan 8.360 nan 0.000 0.463 109 G N 0.359 109.285 108.800 0.211 0.000 2.423 109 G HA2 -0.047 3.932 3.960 0.031 0.000 0.684 109 G HA3 -0.047 3.932 3.960 0.031 0.000 0.684 109 G C -2.313 172.695 174.900 0.179 0.000 1.309 109 G CA -0.377 44.851 45.100 0.213 0.000 0.950 109 G HN 0.451 nan 8.290 nan 0.000 0.587 110 P HA -0.121 nan 4.420 nan 0.000 0.216 110 P C 2.184 179.600 177.300 0.194 0.000 1.153 110 P CA 1.441 64.606 63.100 0.108 0.000 0.858 110 P CB 0.131 31.857 31.700 0.043 0.000 0.789 111 L N -0.561 120.813 121.223 0.252 0.000 2.083 111 L HA -0.162 4.197 4.340 0.031 0.000 0.209 111 L C 2.896 180.109 176.870 0.572 0.000 1.083 111 L CA 1.609 56.687 54.840 0.398 0.000 0.752 111 L CB -0.854 41.413 42.059 0.346 0.000 0.899 111 L HN 0.022 nan 8.230 nan 0.000 0.433 112 E N 0.710 121.180 120.200 0.450 0.000 2.072 112 E HA -0.220 4.149 4.350 0.031 0.000 0.191 112 E C 1.931 178.671 176.600 0.233 0.000 0.985 112 E CA 1.399 57.999 56.400 0.333 0.000 0.801 112 E CB 0.017 29.740 29.700 0.038 0.000 0.750 112 E HN 0.387 nan 8.360 nan 0.000 0.452 113 E N -0.143 120.168 120.200 0.184 0.000 2.110 113 E HA -0.164 4.205 4.350 0.031 0.000 0.193 113 E C 1.965 178.642 176.600 0.128 0.000 0.988 113 E CA 1.106 57.580 56.400 0.123 0.000 0.804 113 E CB -0.208 29.550 29.700 0.096 0.000 0.745 113 E HN 0.405 nan 8.360 nan 0.000 0.458 114 A N 1.240 124.186 122.820 0.211 0.000 1.969 114 A HA -0.160 4.179 4.320 0.031 0.000 0.218 114 A C 2.072 179.703 177.584 0.078 0.000 1.169 114 A CA 1.191 53.362 52.037 0.224 0.000 0.635 114 A CB -0.336 18.901 19.000 0.395 0.000 0.810 114 A HN 0.068 nan 8.150 nan 0.000 0.445 115 R N -0.194 120.391 120.500 0.142 0.000 2.075 115 R HA -0.083 4.276 4.340 0.031 0.000 0.232 115 R C 1.867 178.022 176.300 -0.243 0.000 1.126 115 R CA 1.700 57.652 56.100 -0.247 0.000 0.963 115 R CB -0.383 29.938 30.300 0.035 0.000 0.858 115 R HN 0.296 nan 8.270 nan 0.000 0.435 116 V N 1.318 121.196 119.914 -0.061 0.000 2.332 116 V HA -0.248 3.891 4.120 0.031 0.000 0.248 116 V C 2.473 178.515 176.094 -0.087 0.000 1.055 116 V CA 1.981 64.251 62.300 -0.050 0.000 1.038 116 V CB -0.524 31.302 31.823 0.005 0.000 0.651 116 V HN 0.396 nan 8.190 nan 0.000 0.450 117 R N -0.204 120.243 120.500 -0.088 0.000 2.092 117 R HA -0.099 4.260 4.340 0.031 0.000 0.231 117 R C 2.573 178.763 176.300 -0.183 0.000 1.119 117 R CA 1.574 57.623 56.100 -0.086 0.000 0.970 117 R CB -0.453 29.826 30.300 -0.034 0.000 0.864 117 R HN 0.477 nan 8.270 nan 0.000 0.440 118 S N 1.051 116.512 115.700 -0.398 0.000 2.368 118 S HA -0.215 4.274 4.470 0.031 0.000 0.225 118 S C 1.904 176.192 174.600 -0.520 0.000 1.030 118 S CA 1.158 58.923 58.200 -0.725 0.000 0.999 118 S CB -0.185 61.960 63.200 -1.757 0.000 0.844 118 S HN 0.381 nan 8.310 nan 0.000 0.459 119 Q N 1.394 120.980 119.800 -0.357 0.000 2.084 119 Q HA -0.165 4.194 4.340 0.031 0.000 0.202 119 Q C 2.204 178.224 176.000 0.033 0.000 0.978 119 Q CA 1.446 57.243 55.803 -0.009 0.000 0.844 119 Q CB -0.177 28.559 28.738 -0.004 0.000 0.898 119 Q HN 0.486 nan 8.270 nan 0.000 0.426 120 K N 0.629 121.022 120.400 -0.012 0.000 2.097 120 K HA -0.208 4.131 4.320 0.031 0.000 0.206 120 K C 2.149 178.775 176.600 0.042 0.000 1.049 120 K CA 1.568 57.873 56.287 0.031 0.000 0.933 120 K CB -0.075 32.438 32.500 0.021 0.000 0.717 120 K HN 0.051 nan 8.250 nan 0.000 0.442 121 K N 0.707 121.125 120.400 0.030 0.000 2.097 121 K HA -0.225 4.114 4.320 0.031 0.000 0.206 121 K C 2.271 178.945 176.600 0.123 0.000 1.049 121 K CA 1.672 58.029 56.287 0.117 0.000 0.933 121 K CB -0.005 32.595 32.500 0.165 0.000 0.717 121 K HN 0.249 nan 8.250 nan 0.000 0.442 122 Q N 0.586 120.302 119.800 -0.140 0.000 2.083 122 Q HA -0.166 4.192 4.340 0.031 0.000 0.198 122 Q C 2.133 177.917 176.000 -0.360 0.000 0.969 122 Q CA 1.280 56.700 55.803 -0.638 0.000 0.838 122 Q CB 0.005 28.223 28.738 -0.866 0.000 0.900 122 Q HN 0.075 nan 8.270 nan 0.000 0.436 123 K N 0.600 120.921 120.400 -0.132 0.000 2.009 123 K HA -0.206 4.133 4.320 0.031 0.000 0.210 123 K C 1.267 177.828 176.600 -0.065 0.000 1.049 123 K CA 1.964 58.210 56.287 -0.068 0.000 0.929 123 K CB -0.275 32.354 32.500 0.215 0.000 0.714 123 K HN 0.287 nan 8.250 nan 0.000 0.440 124 D N 0.054 120.472 120.400 0.030 0.000 2.263 124 D HA -0.151 4.508 4.640 0.031 0.000 0.208 124 D C 2.021 178.365 176.300 0.073 0.000 0.971 124 D CA 0.868 54.920 54.000 0.086 0.000 0.867 124 D CB 0.011 40.886 40.800 0.125 0.000 0.929 124 D HN 0.345 nan 8.370 nan 0.000 0.492 125 R N 0.360 120.888 120.500 0.047 0.000 2.123 125 R HA 0.101 4.460 4.340 0.031 0.000 0.209 125 R C 2.304 178.581 176.300 -0.038 0.000 1.078 125 R CA 0.293 56.437 56.100 0.074 0.000 1.028 125 R CB 0.104 30.551 30.300 0.245 0.000 0.939 125 R HN 0.242 nan 8.270 nan 0.000 0.463 126 I N -1.533 118.931 120.570 -0.177 0.000 3.427 126 I HA 0.249 4.438 4.170 0.031 0.000 0.288 126 I C -0.171 175.770 176.117 -0.292 0.000 1.249 126 I CA -0.087 61.053 61.300 -0.267 0.000 1.421 126 I CB 0.345 38.089 38.000 -0.427 0.000 1.086 126 I HN -0.033 nan 8.210 nan 0.000 0.448 127 M N 3.132 122.562 119.600 -0.283 0.000 2.094 127 M HA 0.331 4.830 4.480 0.031 0.000 0.348 127 M C -0.641 175.511 176.300 -0.247 0.000 1.267 127 M CA -0.591 54.550 55.300 -0.265 0.000 1.125 127 M CB 1.042 33.492 32.600 -0.251 0.000 1.527 127 M HN -0.127 nan 8.290 nan 0.000 0.447 128 V N 5.346 125.158 119.914 -0.169 0.000 2.432 128 V HA 0.178 4.317 4.120 0.031 0.000 0.271 128 V C -0.206 175.908 176.094 0.032 0.000 1.046 128 V CA -0.604 61.685 62.300 -0.019 0.000 0.945 128 V CB 0.018 31.892 31.823 0.085 0.000 0.992 128 V HN 0.547 nan 8.190 nan 0.000 0.471 129 Y N 3.487 123.820 120.300 0.055 0.000 2.346 129 Y HA 0.374 4.943 4.550 0.032 0.000 0.330 129 Y C 0.419 176.328 175.900 0.015 0.000 1.178 129 Y CA 0.072 58.172 58.100 0.000 0.000 1.331 129 Y CB 1.116 39.511 38.460 -0.108 0.000 1.253 129 Y HN 0.362 nan 8.280 nan 0.000 0.529 130 V N 3.531 123.538 119.914 0.155 0.000 2.448 130 V HA 0.567 4.705 4.120 0.031 0.000 0.295 130 V C 0.487 176.590 176.094 0.015 0.000 1.025 130 V CA -0.947 61.373 62.300 0.035 0.000 0.859 130 V CB 1.328 33.114 31.823 -0.062 0.000 0.988 130 V HN 0.965 nan 8.190 nan 0.000 0.431 131 G N 2.852 111.647 108.800 -0.009 0.000 2.580 131 G HA2 0.432 4.411 3.960 0.031 0.000 0.278 131 G HA3 0.432 4.411 3.960 0.031 0.000 0.278 131 G C 0.134 175.033 174.900 -0.000 0.000 1.212 131 G CA -0.346 44.746 45.100 -0.014 0.000 0.939 131 G HN 0.653 nan 8.290 nan 0.000 0.513 132 S N 0.237 115.946 115.700 0.014 0.000 2.584 132 S HA 0.145 4.634 4.470 0.031 0.000 0.270 132 S C 0.421 175.034 174.600 0.021 0.000 1.346 132 S CA -0.218 57.998 58.200 0.026 0.000 1.018 132 S CB 0.329 63.550 63.200 0.035 0.000 0.899 132 S HN 0.675 nan 8.310 nan 0.000 0.542 133 N N 0.646 119.361 118.700 0.025 0.000 2.727 133 N HA -0.135 4.624 4.740 0.031 0.000 0.251 133 N C -0.922 174.594 175.510 0.011 0.000 1.040 133 N CA 0.842 53.903 53.050 0.018 0.000 0.712 133 N CB -1.733 36.761 38.487 0.013 0.000 0.912 133 N HN 0.560 nan 8.380 nan 0.000 0.545 134 T N -0.077 114.479 114.554 0.004 0.000 2.876 134 T HA 0.531 4.900 4.350 0.031 0.000 0.289 134 T C -0.044 174.635 174.700 -0.035 0.000 1.014 134 T CA -0.413 61.673 62.100 -0.023 0.000 0.986 134 T CB 2.187 71.024 68.868 -0.052 0.000 1.021 134 T HN 0.028 nan 8.240 nan 0.000 0.458 135 S N 2.272 117.936 115.700 -0.059 0.000 2.596 135 S HA 0.548 5.037 4.470 0.031 0.000 0.318 135 S C -0.465 174.047 174.600 -0.146 0.000 1.097 135 S CA -0.637 57.517 58.200 -0.077 0.000 1.080 135 S CB 0.344 63.509 63.200 -0.060 0.000 0.991 135 S HN 0.538 nan 8.310 nan 0.000 0.471 136 I N 4.779 125.251 120.570 -0.163 0.000 2.354 136 I HA 0.427 4.616 4.170 0.031 0.000 0.286 136 I C -0.893 175.150 176.117 -0.124 0.000 1.007 136 I CA -0.508 60.683 61.300 -0.182 0.000 1.167 136 I CB 0.906 38.720 38.000 -0.311 0.000 1.320 136 I HN 0.353 nan 8.210 nan 0.000 0.458 137 I N 5.226 125.723 120.570 -0.122 0.000 2.436 137 I HA 0.381 4.570 4.170 0.031 0.000 0.289 137 I C 0.703 176.865 176.117 0.074 0.000 1.010 137 I CA -0.410 60.870 61.300 -0.034 0.000 1.098 137 I CB 1.515 39.503 38.000 -0.020 0.000 1.266 137 I HN 0.518 nan 8.210 nan 0.000 0.434 138 G N 5.166 113.982 108.800 0.027 0.000 2.467 138 G HA2 0.433 4.412 3.960 0.031 0.000 0.257 138 G HA3 0.433 4.412 3.960 0.031 0.000 0.257 138 G C -0.311 174.622 174.900 0.056 0.000 1.227 138 G CA -0.232 44.876 45.100 0.014 0.000 0.835 138 G HN 0.353 nan 8.290 nan 0.000 0.556 139 V N 2.650 122.586 119.914 0.038 0.000 2.465 139 V HA 0.634 4.773 4.120 0.031 0.000 0.279 139 V C 1.333 177.409 176.094 -0.029 0.000 1.045 139 V CA 0.967 63.268 62.300 0.002 0.000 0.938 139 V CB 0.267 32.078 31.823 -0.022 0.000 0.986 139 V HN 1.621 nan 8.190 nan 0.000 0.467 140 G N 5.438 114.220 108.800 -0.029 0.000 2.566 140 G HA2 -0.298 3.681 3.960 0.031 0.000 0.280 140 G HA3 -0.298 3.681 3.960 0.031 0.000 0.280 140 G C 0.507 175.382 174.900 -0.042 0.000 1.225 140 G CA 0.695 45.782 45.100 -0.023 0.000 0.966 140 G HN 0.688 nan 8.290 nan 0.000 0.560 141 K N 1.029 121.403 120.400 -0.043 0.000 2.358 141 K HA 0.234 4.573 4.320 0.031 0.000 0.200 141 K C 0.459 177.016 176.600 -0.072 0.000 1.030 141 K CA 0.829 57.079 56.287 -0.062 0.000 1.097 141 K CB 0.453 32.924 32.500 -0.049 0.000 0.862 141 K HN 0.562 nan 8.250 nan 0.000 0.534 142 D N -0.228 120.131 120.400 -0.069 0.000 2.650 142 D HA 0.115 4.774 4.640 0.031 0.000 0.265 142 D C -0.252 175.992 176.300 -0.093 0.000 1.339 142 D CA -0.520 53.432 54.000 -0.079 0.000 0.816 142 D CB 0.237 41.000 40.800 -0.063 0.000 1.091 142 D HN -0.042 nan 8.370 nan 0.000 0.483 143 A N 0.885 123.642 122.820 -0.105 0.000 2.454 143 A HA 0.521 4.860 4.320 0.031 0.000 0.260 143 A C 0.137 177.606 177.584 -0.192 0.000 1.106 143 A CA -0.106 51.858 52.037 -0.123 0.000 0.780 143 A CB 0.356 19.292 19.000 -0.108 0.000 1.044 143 A HN 0.195 nan 8.150 nan 0.000 0.498 144 K N 2.153 122.433 120.400 -0.200 0.000 2.502 144 K HA 0.609 4.947 4.320 0.031 0.000 0.257 144 K C -1.498 174.930 176.600 -0.286 0.000 0.938 144 K CA -0.700 55.430 56.287 -0.261 0.000 0.819 144 K CB 2.204 34.596 32.500 -0.179 0.000 1.333 144 K HN 0.489 nan 8.250 nan 0.000 0.434 145 I N 2.764 123.097 120.570 -0.396 0.000 2.466 145 I HA 0.393 4.582 4.170 0.031 0.000 0.289 145 I C -0.614 175.384 176.117 -0.199 0.000 1.026 145 I CA -0.627 60.467 61.300 -0.343 0.000 1.078 145 I CB 1.685 39.358 38.000 -0.545 0.000 1.249 145 I HN 0.582 nan 8.210 nan 0.000 0.429 146 K N 2.699 123.021 120.400 -0.129 0.000 2.480 146 K HA 0.607 4.946 4.320 0.031 0.000 0.258 146 K C 0.530 177.090 176.600 -0.067 0.000 0.990 146 K CA -0.529 55.725 56.287 -0.056 0.000 0.857 146 K CB 2.274 34.758 32.500 -0.025 0.000 1.384 146 K HN 0.716 nan 8.250 nan 0.000 0.446 147 G N -0.095 108.679 108.800 -0.043 0.000 2.196 147 G HA2 -0.247 3.732 3.960 0.031 0.000 0.268 147 G HA3 -0.247 3.732 3.960 0.031 0.000 0.268 147 G C 0.289 175.079 174.900 -0.184 0.000 0.975 147 G CA 0.536 45.573 45.100 -0.105 0.000 0.648 147 G HN 0.977 nan 8.290 nan 0.000 0.538 148 G N -2.135 106.566 108.800 -0.165 0.000 2.634 148 G HA2 0.917 4.896 3.960 0.031 0.000 0.309 148 G HA3 0.917 4.896 3.960 0.031 0.000 0.309 148 G C -0.227 174.566 174.900 -0.178 0.000 1.299 148 G CA 0.512 45.473 45.100 -0.232 0.000 0.798 148 G HN 1.672 nan 8.290 nan 0.000 0.490 149 G N -1.738 106.921 108.800 -0.235 0.000 2.649 149 G HA2 0.589 4.568 3.960 0.031 0.000 0.290 149 G HA3 0.589 4.568 3.960 0.031 0.000 0.290 149 G C -1.948 172.786 174.900 -0.276 0.000 1.426 149 G CA -0.698 44.282 45.100 -0.200 0.000 0.794 149 G HN 0.412 nan 8.290 nan 0.000 0.483 150 F N -0.276 119.683 119.950 0.014 0.000 2.408 150 F HA 0.597 5.143 4.527 0.032 0.000 0.344 150 F C 0.100 175.853 175.800 -0.079 0.000 1.112 150 F CA -0.901 57.088 58.000 -0.018 0.000 1.096 150 F CB 1.996 41.021 39.000 0.042 0.000 1.129 150 F HN 0.161 nan 8.300 nan 0.000 0.486 151 L N 5.186 126.452 121.223 0.072 0.000 2.277 151 L HA 0.466 4.825 4.340 0.031 0.000 0.284 151 L C -0.494 176.390 176.870 0.022 0.000 1.028 151 L CA -0.016 54.782 54.840 -0.070 0.000 0.835 151 L CB 0.364 42.177 42.059 -0.409 0.000 1.215 151 L HN 0.428 nan 8.230 nan 0.000 0.425 152 I N 4.953 125.549 120.570 0.044 0.000 2.316 152 I HA 0.259 4.448 4.170 0.031 0.000 0.286 152 I C 0.056 176.202 176.117 0.047 0.000 1.107 152 I CA -0.291 61.039 61.300 0.050 0.000 1.219 152 I CB 0.102 38.126 38.000 0.041 0.000 1.455 152 I HN 0.493 nan 8.210 nan 0.000 0.498 153 K N 5.814 126.259 120.400 0.076 0.000 2.274 153 K HA 0.305 4.644 4.320 0.031 0.000 0.262 153 K C 0.076 176.687 176.600 0.019 0.000 0.961 153 K CA -0.466 55.858 56.287 0.062 0.000 0.833 153 K CB 0.744 33.324 32.500 0.133 0.000 1.102 153 K HN 0.420 nan 8.250 nan 0.000 0.436 154 N N 0.852 119.556 118.700 0.007 0.000 2.721 154 N HA -0.173 4.586 4.740 0.031 0.000 0.249 154 N C -0.456 175.061 175.510 0.011 0.000 1.072 154 N CA 1.341 54.392 53.050 0.002 0.000 0.710 154 N CB -1.580 36.907 38.487 -0.000 0.000 0.993 154 N HN 0.438 nan 8.380 nan 0.000 0.547 155 V N -3.904 116.023 119.914 0.021 0.000 3.164 155 V HA 0.863 5.001 4.120 0.031 0.000 0.313 155 V C -0.150 175.982 176.094 0.062 0.000 1.188 155 V CA -0.870 61.450 62.300 0.034 0.000 1.058 155 V CB 2.690 34.526 31.823 0.022 0.000 1.110 155 V HN 0.019 nan 8.190 nan 0.000 0.453 156 D N -0.203 120.242 120.400 0.075 0.000 2.661 156 D HA 0.545 5.204 4.640 0.031 0.000 0.228 156 D C -0.930 175.433 176.300 0.105 0.000 1.183 156 D CA -0.429 53.642 54.000 0.118 0.000 0.844 156 D CB 1.121 41.997 40.800 0.128 0.000 1.555 156 D HN 1.018 nan 8.370 nan 0.000 0.453 157 N N 0.412 119.205 118.700 0.155 0.000 2.573 157 N HA -0.141 4.618 4.740 0.031 0.000 0.275 157 N C -1.925 173.647 175.510 0.103 0.000 1.208 157 N CA 0.337 53.462 53.050 0.126 0.000 0.688 157 N CB -0.618 37.899 38.487 0.050 0.000 0.882 157 N HN 0.240 nan 8.380 nan 0.000 0.548 158 V N 3.810 123.801 119.914 0.129 0.000 2.709 158 V HA 0.615 4.754 4.120 0.031 0.000 0.308 158 V C 0.492 176.667 176.094 0.134 0.000 1.062 158 V CA -0.682 61.671 62.300 0.088 0.000 0.901 158 V CB 2.050 33.901 31.823 0.047 0.000 1.003 158 V HN 0.306 nan 8.190 nan 0.000 0.425 159 I N 5.330 125.957 120.570 0.094 0.000 2.436 159 I HA 0.527 4.715 4.170 0.031 0.000 0.289 159 I C -1.188 174.917 176.117 -0.020 0.000 1.010 159 I CA -0.577 60.790 61.300 0.112 0.000 1.098 159 I CB 1.995 40.103 38.000 0.180 0.000 1.266 159 I HN 0.322 nan 8.210 nan 0.000 0.434 160 I N 6.391 126.928 120.570 -0.055 0.000 2.439 160 I HA 0.528 4.717 4.170 0.031 0.000 0.285 160 I C -0.257 175.801 176.117 -0.099 0.000 1.021 160 I CA -0.514 60.754 61.300 -0.053 0.000 1.091 160 I CB 1.517 39.537 38.000 0.035 0.000 1.242 160 I HN 0.625 nan 8.210 nan 0.000 0.439 161 R N 3.458 123.901 120.500 -0.095 0.000 2.739 161 R HA 0.379 4.737 4.340 0.031 0.000 0.271 161 R C -0.087 176.168 176.300 -0.074 0.000 1.010 161 R CA -1.100 54.922 56.100 -0.131 0.000 0.897 161 R CB 1.206 31.364 30.300 -0.237 0.000 1.236 161 R HN 0.534 nan 8.270 nan 0.000 0.466 162 N N 0.384 119.041 118.700 -0.073 0.000 2.735 162 N HA -0.175 4.584 4.740 0.031 0.000 0.248 162 N C -1.420 174.016 175.510 -0.123 0.000 1.083 162 N CA 0.762 53.762 53.050 -0.084 0.000 0.703 162 N CB -0.769 37.672 38.487 -0.077 0.000 1.005 162 N HN 0.508 nan 8.380 nan 0.000 0.550 163 I N -0.033 120.435 120.570 -0.170 0.000 2.608 163 I HA 0.234 4.423 4.170 0.031 0.000 0.295 163 I C 0.303 176.156 176.117 -0.440 0.000 1.049 163 I CA -0.821 60.273 61.300 -0.342 0.000 1.063 163 I CB 1.946 39.627 38.000 -0.533 0.000 1.248 163 I HN 0.087 nan 8.210 nan 0.000 0.424 164 E N 5.715 125.647 120.200 -0.445 0.000 2.081 164 E HA 0.343 4.712 4.350 0.031 0.000 0.281 164 E C -1.595 174.730 176.600 -0.459 0.000 0.986 164 E CA -0.541 55.634 56.400 -0.375 0.000 0.796 164 E CB 0.717 30.269 29.700 -0.246 0.000 1.085 164 E HN 0.311 nan 8.360 nan 0.000 0.398 165 F N 3.155 122.861 119.950 -0.407 0.000 2.405 165 F HA 0.197 4.742 4.527 0.031 0.000 0.355 165 F C 0.708 176.413 175.800 -0.159 0.000 1.121 165 F CA -0.581 57.251 58.000 -0.281 0.000 1.112 165 F CB 1.198 40.007 39.000 -0.319 0.000 1.126 165 F HN 0.446 nan 8.300 nan 0.000 0.481 166 E N 3.125 123.356 120.200 0.052 0.000 2.130 166 E HA 0.520 4.889 4.350 0.031 0.000 0.284 166 E C -0.394 176.288 176.600 0.136 0.000 1.018 166 E CA -0.820 55.623 56.400 0.071 0.000 0.817 166 E CB 0.951 30.683 29.700 0.053 0.000 1.078 166 E HN 0.762 nan 8.360 nan 0.000 0.396 167 A N 6.590 129.499 122.820 0.149 0.000 2.584 167 A HA 0.086 4.425 4.320 0.031 0.000 0.239 167 A C -2.063 175.679 177.584 0.263 0.000 1.043 167 A CA -0.773 51.382 52.037 0.197 0.000 0.756 167 A CB -0.283 18.817 19.000 0.166 0.000 0.963 167 A HN 0.536 nan 8.150 nan 0.000 0.511 168 P HA 0.242 nan 4.420 nan 0.000 0.271 168 P C -0.893 176.452 177.300 0.074 0.000 1.218 168 P CA -0.278 62.865 63.100 0.072 0.000 0.780 168 P CB 0.785 32.486 31.700 0.002 0.000 0.901 169 L N 3.151 124.294 121.223 -0.133 0.000 2.282 169 L HA 0.320 4.679 4.340 0.031 0.000 0.288 169 L C 0.314 176.981 176.870 -0.338 0.000 1.033 169 L CA -0.059 54.607 54.840 -0.289 0.000 0.807 169 L CB 0.587 42.440 42.059 -0.344 0.000 1.209 169 L HN 0.310 nan 8.230 nan 0.000 0.423 170 D N 2.730 122.995 120.400 -0.225 0.000 2.347 170 D HA 0.030 4.689 4.640 0.031 0.000 0.235 170 D C 0.350 176.471 176.300 -0.299 0.000 1.149 170 D CA -0.110 53.804 54.000 -0.144 0.000 0.850 170 D CB 0.669 41.308 40.800 -0.269 0.000 1.061 170 D HN 0.348 nan 8.370 nan 0.000 0.487 171 Y N 2.728 122.795 120.300 -0.389 0.000 2.571 171 Y HA 0.043 4.612 4.550 0.030 0.000 0.294 171 Y C 0.540 175.715 175.900 -1.209 0.000 1.141 171 Y CA 0.299 57.905 58.100 -0.822 0.000 1.308 171 Y CB -0.154 37.690 38.460 -1.028 0.000 1.002 171 Y HN 0.304 nan 8.280 nan 0.000 0.551 172 F N -0.104 119.789 119.950 -0.096 0.000 2.564 172 F HA 0.417 4.963 4.527 0.032 0.000 0.329 172 F C -2.582 173.126 175.800 -0.154 0.000 1.458 172 F CA -3.160 54.725 58.000 -0.192 0.000 1.117 172 F CB 0.277 39.094 39.000 -0.306 0.000 1.383 172 F HN -0.208 nan 8.300 nan 0.000 0.571 173 P HA -0.023 nan 4.420 nan 0.000 0.267 173 P C -0.049 177.438 177.300 0.310 0.000 1.200 173 P CA -0.029 63.073 63.100 0.003 0.000 0.772 173 P CB 0.810 32.377 31.700 -0.222 0.000 0.855 174 E N 3.091 123.445 120.200 0.257 0.000 2.283 174 E HA 0.083 4.452 4.350 0.031 0.000 0.278 174 E C -1.040 175.765 176.600 0.342 0.000 1.027 174 E CA -0.708 55.852 56.400 0.267 0.000 0.843 174 E CB 0.677 30.429 29.700 0.088 0.000 1.062 174 E HN 0.500 nan 8.360 nan 0.000 0.401 175 W N 5.959 127.293 121.300 0.057 0.000 2.361 175 W HA 0.251 4.924 4.660 0.021 0.000 0.309 175 W C -1.196 175.212 176.519 -0.184 0.000 1.122 175 W CA -0.648 56.491 57.345 -0.343 0.000 1.208 175 W CB 1.278 30.423 29.460 -0.525 0.000 1.246 175 W HN 0.519 nan 8.180 nan 0.000 0.490 176 D N 8.757 128.493 120.400 -1.107 0.000 2.454 176 D HA 0.199 4.858 4.640 0.031 0.000 0.247 176 D C -1.380 174.148 176.300 -1.287 0.000 1.129 176 D CA -2.354 51.109 54.000 -0.895 0.000 0.877 176 D CB 1.999 42.519 40.800 -0.466 0.000 1.082 176 D HN 0.152 nan 8.370 nan 0.000 0.537 177 P HA -0.084 nan 4.420 nan 0.000 0.225 177 P C 0.867 178.002 177.300 -0.275 0.000 1.148 177 P CA 0.884 63.655 63.100 -0.548 0.000 0.779 177 P CB 0.131 31.838 31.700 0.011 0.000 0.780 178 T N -5.473 108.924 114.554 -0.261 0.000 3.069 178 T HA 0.077 4.445 4.350 0.031 0.000 0.252 178 T C 0.607 175.220 174.700 -0.146 0.000 1.053 178 T CA -0.265 61.750 62.100 -0.142 0.000 0.964 178 T CB -0.560 68.254 68.868 -0.089 0.000 1.005 178 T HN -0.139 nan 8.240 nan 0.000 0.532 179 D N 2.228 122.494 120.400 -0.223 0.000 2.383 179 D HA 0.438 5.096 4.640 0.031 0.000 0.245 179 D C 1.059 177.299 176.300 -0.100 0.000 1.263 179 D CA 1.346 55.249 54.000 -0.163 0.000 0.936 179 D CB -0.158 40.520 40.800 -0.203 0.000 1.053 179 D HN 0.653 nan 8.370 nan 0.000 0.507 180 G N 3.066 111.837 108.800 -0.049 0.000 2.681 180 G HA2 -0.281 3.698 3.960 0.031 0.000 0.220 180 G HA3 -0.281 3.698 3.960 0.031 0.000 0.220 180 G C 1.015 175.917 174.900 0.003 0.000 1.353 180 G CA 0.228 45.326 45.100 -0.003 0.000 0.872 180 G HN 0.536 nan 8.290 nan 0.000 0.557 181 T N -1.566 113.007 114.554 0.031 0.000 2.978 181 T HA 0.225 4.594 4.350 0.031 0.000 0.262 181 T C 2.314 177.048 174.700 0.058 0.000 1.063 181 T CA 1.755 63.878 62.100 0.039 0.000 1.140 181 T CB -0.064 68.831 68.868 0.045 0.000 0.886 181 T HN 0.706 nan 8.240 nan 0.000 0.470 182 L N 0.750 122.023 121.223 0.083 0.000 2.640 182 L HA 0.464 4.823 4.340 0.031 0.000 0.230 182 L C 1.381 178.364 176.870 0.188 0.000 1.123 182 L CA -0.002 54.923 54.840 0.143 0.000 0.900 182 L CB -0.638 41.521 42.059 0.167 0.000 1.146 182 L HN 0.649 nan 8.230 nan 0.000 0.484 183 G N 0.964 109.784 108.800 0.033 0.000 2.781 183 G HA2 -0.102 3.877 3.960 0.031 0.000 0.683 183 G HA3 -0.102 3.877 3.960 0.031 0.000 0.683 183 G C -0.842 173.960 174.900 -0.164 0.000 1.390 183 G CA -0.816 44.148 45.100 -0.227 0.000 0.850 183 G HN 0.100 nan 8.290 nan 0.000 0.557 184 E N -1.240 118.665 120.200 -0.493 0.000 2.390 184 E HA 0.453 4.822 4.350 0.031 0.000 0.280 184 E C -1.138 175.417 176.600 -0.076 0.000 0.992 184 E CA -0.642 55.725 56.400 -0.054 0.000 0.790 184 E CB 1.174 30.884 29.700 0.018 0.000 1.248 184 E HN 0.528 nan 8.360 nan 0.000 0.447 185 W N 1.273 122.774 121.300 0.334 0.000 2.376 185 W HA 0.414 5.087 4.660 0.023 0.000 0.322 185 W C 0.465 177.030 176.519 0.075 0.000 1.160 185 W CA -0.198 57.332 57.345 0.308 0.000 1.218 185 W CB 0.876 30.523 29.460 0.311 0.000 1.205 185 W HN 0.125 nan 8.180 nan 0.000 0.559 186 N N 1.498 120.346 118.700 0.247 0.000 2.260 186 N HA 0.376 5.134 4.740 0.031 0.000 0.293 186 N C -1.209 174.302 175.510 0.001 0.000 1.058 186 N CA -0.619 52.477 53.050 0.076 0.000 0.824 186 N CB 2.235 40.726 38.487 0.006 0.000 1.551 186 N HN 0.183 nan 8.380 nan 0.000 0.475 187 S N 0.414 116.069 115.700 -0.075 0.000 2.718 187 S HA 0.254 4.743 4.470 0.031 0.000 0.300 187 S C 1.198 175.645 174.600 -0.255 0.000 1.117 187 S CA -0.492 57.590 58.200 -0.196 0.000 1.002 187 S CB 2.366 65.437 63.200 -0.214 0.000 1.092 187 S HN 0.740 nan 8.310 nan 0.000 0.542 188 E N -0.353 119.542 120.200 -0.509 0.000 2.389 188 E HA 0.111 4.480 4.350 0.031 0.000 0.199 188 E C -0.957 175.377 176.600 -0.443 0.000 0.978 188 E CA 0.403 56.485 56.400 -0.530 0.000 0.912 188 E CB 0.048 29.343 29.700 -0.675 0.000 0.907 188 E HN 0.607 nan 8.360 nan 0.000 0.494 189 Y N 1.717 121.977 120.300 -0.066 0.000 2.313 189 Y HA 0.378 4.947 4.550 0.032 0.000 0.332 189 Y C -0.073 175.815 175.900 -0.019 0.000 1.071 189 Y CA -1.350 56.711 58.100 -0.066 0.000 1.169 189 Y CB 0.711 39.104 38.460 -0.111 0.000 1.192 189 Y HN -0.104 nan 8.280 nan 0.000 0.487 190 D N 0.415 120.891 120.400 0.126 0.000 2.350 190 D HA 0.253 4.911 4.640 0.031 0.000 0.238 190 D C 0.359 176.681 176.300 0.036 0.000 0.989 190 D CA -0.551 53.488 54.000 0.064 0.000 0.921 190 D CB 2.066 42.872 40.800 0.011 0.000 1.297 190 D HN 0.431 nan 8.370 nan 0.000 0.490 191 S N -0.083 115.624 115.700 0.011 0.000 2.383 191 S HA 0.054 4.543 4.470 0.031 0.000 0.227 191 S C 0.944 175.474 174.600 -0.117 0.000 1.026 191 S CA 0.632 58.824 58.200 -0.013 0.000 0.981 191 S CB 0.090 63.327 63.200 0.061 0.000 0.818 191 S HN 0.397 nan 8.310 nan 0.000 0.472 192 I N 0.503 121.014 120.570 -0.099 0.000 2.548 192 I HA 0.270 4.459 4.170 0.031 0.000 0.287 192 I C -0.914 175.183 176.117 -0.033 0.000 1.103 192 I CA -0.247 61.024 61.300 -0.049 0.000 1.049 192 I CB 2.200 40.155 38.000 -0.075 0.000 1.232 192 I HN -0.066 nan 8.210 nan 0.000 0.429 193 S N 7.581 123.281 115.700 0.000 0.000 2.596 193 S HA 0.649 5.138 4.470 0.031 0.000 0.318 193 S C -0.768 173.834 174.600 0.003 0.000 1.097 193 S CA -0.465 57.730 58.200 -0.008 0.000 1.080 193 S CB 0.605 63.798 63.200 -0.011 0.000 0.991 193 S HN 0.453 nan 8.310 nan 0.000 0.471 194 I N 4.742 125.312 120.570 -0.001 0.000 2.328 194 I HA 0.408 4.597 4.170 0.031 0.000 0.287 194 I C -0.294 175.818 176.117 -0.009 0.000 1.012 194 I CA -0.285 61.018 61.300 0.005 0.000 1.195 194 I CB 1.269 39.275 38.000 0.011 0.000 1.350 194 I HN 0.598 nan 8.210 nan 0.000 0.464 195 E N 4.488 124.684 120.200 -0.006 0.000 2.246 195 E HA 0.415 4.784 4.350 0.031 0.000 0.266 195 E C 0.393 176.978 176.600 -0.026 0.000 0.880 195 E CA -0.771 55.618 56.400 -0.018 0.000 0.762 195 E CB 2.015 31.711 29.700 -0.005 0.000 1.180 195 E HN 0.825 nan 8.360 nan 0.000 0.416 196 G N 2.490 111.254 108.800 -0.060 0.000 2.321 196 G HA2 -0.301 3.677 3.960 0.031 0.000 0.287 196 G HA3 -0.301 3.677 3.960 0.031 0.000 0.287 196 G C -0.052 174.815 174.900 -0.054 0.000 1.018 196 G CA 0.787 45.840 45.100 -0.079 0.000 0.855 196 G HN 0.371 nan 8.290 nan 0.000 0.507 197 S N -0.986 114.689 115.700 -0.041 0.000 2.566 197 S HA 0.892 5.381 4.470 0.031 0.000 0.298 197 S C 0.103 174.708 174.600 0.009 0.000 1.083 197 S CA 0.049 58.251 58.200 0.003 0.000 0.978 197 S CB 2.290 65.506 63.200 0.027 0.000 1.073 197 S HN 1.413 nan 8.310 nan 0.000 0.491 198 S N 0.012 115.763 115.700 0.085 0.000 2.632 198 S HA 0.689 5.178 4.470 0.031 0.000 0.289 198 S C -1.043 173.707 174.600 0.251 0.000 1.115 198 S CA -0.757 57.521 58.200 0.131 0.000 0.889 198 S CB 0.387 63.721 63.200 0.223 0.000 1.116 198 S HN 0.842 nan 8.310 nan 0.000 0.486 199 H N -0.289 118.929 119.070 0.246 0.000 2.794 199 H HA -0.073 4.502 4.556 0.032 0.000 0.334 199 H C -0.932 174.502 175.328 0.177 0.000 1.154 199 H CA 0.912 57.085 56.048 0.207 0.000 1.129 199 H CB -1.588 28.263 29.762 0.148 0.000 1.600 199 H HN 0.540 nan 8.280 nan 0.000 0.410 200 I N 0.356 121.072 120.570 0.243 0.000 2.465 200 I HA 0.199 4.388 4.170 0.031 0.000 0.291 200 I C -0.024 176.297 176.117 0.340 0.000 1.014 200 I CA -0.746 60.699 61.300 0.242 0.000 1.093 200 I CB 1.334 39.434 38.000 0.166 0.000 1.267 200 I HN 0.351 nan 8.210 nan 0.000 0.431 201 W N 8.091 129.464 121.300 0.121 0.000 2.411 201 W HA 0.564 5.243 4.660 0.031 0.000 0.317 201 W C -1.391 175.202 176.519 0.123 0.000 1.030 201 W CA -1.061 56.363 57.345 0.133 0.000 1.239 201 W CB 1.004 30.546 29.460 0.137 0.000 1.304 201 W HN 0.153 nan 8.180 nan 0.000 0.437 202 I N 5.906 126.562 120.570 0.143 0.000 2.359 202 I HA 0.207 4.396 4.170 0.031 0.000 0.284 202 I C -0.586 175.437 176.117 -0.156 0.000 1.018 202 I CA -0.525 60.774 61.300 -0.002 0.000 1.173 202 I CB 0.796 38.877 38.000 0.134 0.000 1.326 202 I HN 0.435 nan 8.210 nan 0.000 0.462 203 D N 4.072 124.235 120.400 -0.395 0.000 2.819 203 D HA 0.443 5.102 4.640 0.031 0.000 0.232 203 D C -0.358 175.856 176.300 -0.144 0.000 1.160 203 D CA -0.250 53.530 54.000 -0.367 0.000 0.858 203 D CB 0.901 41.139 40.800 -0.936 0.000 1.610 203 D HN 0.530 nan 8.370 nan 0.000 0.481 204 H N 1.005 120.012 119.070 -0.104 0.000 2.692 204 H HA -0.171 4.404 4.556 0.032 0.000 0.316 204 H C -0.702 174.540 175.328 -0.142 0.000 1.176 204 H CA 0.860 56.849 56.048 -0.099 0.000 1.142 204 H CB -1.171 28.509 29.762 -0.135 0.000 1.475 204 H HN 0.299 nan 8.280 nan 0.000 0.423 205 N N -0.219 118.421 118.700 -0.100 0.000 2.457 205 N HA 0.498 5.256 4.740 0.031 0.000 0.290 205 N C -0.116 175.176 175.510 -0.362 0.000 1.232 205 N CA -0.511 52.412 53.050 -0.212 0.000 0.852 205 N CB 1.965 40.323 38.487 -0.215 0.000 1.313 205 N HN 0.074 nan 8.380 nan 0.000 0.522 206 T N 1.002 115.270 114.554 -0.477 0.000 2.848 206 T HA 0.550 4.919 4.350 0.031 0.000 0.285 206 T C -0.987 173.368 174.700 -0.575 0.000 0.995 206 T CA -0.348 61.496 62.100 -0.427 0.000 0.970 206 T CB 0.395 69.105 68.868 -0.264 0.000 0.976 206 T HN 0.196 nan 8.240 nan 0.000 0.441 207 F N 1.683 121.463 119.950 -0.283 0.000 2.467 207 F HA 0.687 5.233 4.527 0.031 0.000 0.336 207 F C 0.661 176.363 175.800 -0.164 0.000 1.123 207 F CA -0.645 57.244 58.000 -0.184 0.000 0.964 207 F CB 2.335 41.189 39.000 -0.244 0.000 1.136 207 F HN 0.430 nan 8.300 nan 0.000 0.447 208 T N 0.937 115.507 114.554 0.027 0.000 2.885 208 T HA 0.222 4.591 4.350 0.031 0.000 0.322 208 T C -0.176 174.524 174.700 0.001 0.000 1.387 208 T CA -0.613 61.477 62.100 -0.017 0.000 1.041 208 T CB 1.397 70.238 68.868 -0.044 0.000 1.287 208 T HN 0.483 nan 8.240 nan 0.000 0.491 209 D N 1.632 122.024 120.400 -0.013 0.000 2.363 209 D HA 0.217 4.876 4.640 0.031 0.000 0.220 209 D C 1.670 178.029 176.300 0.099 0.000 0.994 209 D CA 1.505 55.505 54.000 0.001 0.000 0.890 209 D CB -0.387 40.367 40.800 -0.076 0.000 0.906 209 D HN 0.957 nan 8.370 nan 0.000 0.530 210 G N 1.655 110.483 108.800 0.046 0.000 2.685 210 G HA2 -0.396 3.583 3.960 0.031 0.000 0.329 210 G HA3 -0.396 3.583 3.960 0.031 0.000 0.329 210 G C 0.697 175.584 174.900 -0.022 0.000 1.271 210 G CA 0.654 45.760 45.100 0.009 0.000 1.003 210 G HN 0.239 nan 8.290 nan 0.000 0.549 211 D N 1.443 121.758 120.400 -0.142 0.000 2.378 211 D HA 0.062 4.720 4.640 0.031 0.000 0.227 211 D C 0.761 176.767 176.300 -0.491 0.000 1.012 211 D CA 0.877 54.685 54.000 -0.321 0.000 0.905 211 D CB -0.156 40.380 40.800 -0.439 0.000 0.895 211 D HN 0.546 nan 8.370 nan 0.000 0.532 212 H N 0.023 119.181 119.070 0.147 0.000 2.386 212 H HA 0.209 4.783 4.556 0.030 0.000 0.232 212 H C -2.304 173.204 175.328 0.300 0.000 1.416 212 H CA -1.544 54.621 56.048 0.195 0.000 1.285 212 H CB 0.623 30.507 29.762 0.203 0.000 1.625 212 H HN 0.100 nan 8.280 nan 0.000 0.521 213 P HA -0.010 nan 4.420 nan 0.000 0.269 213 P C 0.671 178.134 177.300 0.271 0.000 1.209 213 P CA -0.151 63.144 63.100 0.326 0.000 0.776 213 P CB 1.794 33.613 31.700 0.197 0.000 0.876 214 D N 2.384 122.934 120.400 0.250 0.000 2.190 214 D HA -0.174 4.485 4.640 0.031 0.000 0.200 214 D C 1.706 178.024 176.300 0.031 0.000 0.992 214 D CA 1.489 55.584 54.000 0.158 0.000 0.854 214 D CB -0.194 40.670 40.800 0.106 0.000 0.936 214 D HN 0.355 nan 8.370 nan 0.000 0.462 215 R N 0.519 120.973 120.500 -0.076 0.000 2.159 215 R HA -0.055 4.304 4.340 0.031 0.000 0.237 215 R C 2.200 178.502 176.300 0.003 0.000 1.131 215 R CA 1.080 57.143 56.100 -0.061 0.000 0.982 215 R CB -0.761 29.478 30.300 -0.102 0.000 0.868 215 R HN 0.238 nan 8.270 nan 0.000 0.453 216 S N -0.497 115.233 115.700 0.049 0.000 2.575 216 S HA 0.147 4.635 4.470 0.031 0.000 0.215 216 S C 1.531 176.181 174.600 0.084 0.000 0.966 216 S CA -0.071 58.169 58.200 0.068 0.000 0.911 216 S CB -0.066 63.194 63.200 0.101 0.000 0.780 216 S HN 0.193 nan 8.310 nan 0.000 0.514 217 L N 1.209 122.492 121.223 0.100 0.000 2.418 217 L HA 0.314 4.673 4.340 0.031 0.000 0.218 217 L C 1.588 178.534 176.870 0.126 0.000 1.125 217 L CA 0.413 55.335 54.840 0.136 0.000 0.835 217 L CB -1.296 40.851 42.059 0.147 0.000 0.953 217 L HN 0.644 nan 8.230 nan 0.000 0.454 218 G N 0.142 108.960 108.800 0.030 0.000 2.698 218 G HA2 -0.187 3.792 3.960 0.031 0.000 0.225 218 G HA3 -0.187 3.792 3.960 0.031 0.000 0.225 218 G C -0.427 174.397 174.900 -0.127 0.000 1.345 218 G CA -0.453 44.583 45.100 -0.107 0.000 0.871 218 G HN 0.033 nan 8.290 nan 0.000 0.540 219 T N 0.099 114.427 114.554 -0.377 0.000 2.912 219 T HA 0.676 5.045 4.350 0.031 0.000 0.299 219 T C -1.425 172.913 174.700 -0.604 0.000 1.052 219 T CA -0.302 61.647 62.100 -0.251 0.000 0.996 219 T CB 1.685 70.500 68.868 -0.088 0.000 1.070 219 T HN 0.677 nan 8.240 nan 0.000 0.465 220 Y N 0.440 120.772 120.300 0.053 0.000 2.504 220 Y HA 0.484 5.055 4.550 0.036 0.000 0.344 220 Y C 0.503 176.553 175.900 0.250 0.000 1.023 220 Y CA -1.479 56.610 58.100 -0.018 0.000 1.020 220 Y CB 1.437 39.681 38.460 -0.361 0.000 1.282 220 Y HN 0.842 nan 8.280 nan 0.000 0.454 221 F N 1.133 121.199 119.950 0.194 0.000 3.034 221 F HA -0.307 4.234 4.527 0.024 0.000 0.286 221 F C 1.482 177.323 175.800 0.068 0.000 0.804 221 F CA 0.748 58.733 58.000 -0.025 0.000 1.161 221 F CB -1.303 37.393 39.000 -0.507 0.000 1.317 221 F HN 1.015 nan 8.300 nan 0.000 0.453 222 G N 0.132 109.101 108.800 0.281 0.000 2.153 222 G HA2 -0.321 3.658 3.960 0.031 0.000 0.252 222 G HA3 -0.321 3.658 3.960 0.031 0.000 0.252 222 G C -0.024 175.035 174.900 0.266 0.000 0.994 222 G CA 0.398 45.625 45.100 0.211 0.000 0.698 222 G HN 0.315 nan 8.290 nan 0.000 0.521 223 R N -0.217 120.513 120.500 0.383 0.000 2.750 223 R HA 0.528 4.886 4.340 0.031 0.000 0.281 223 R C -2.699 173.882 176.300 0.469 0.000 0.972 223 R CA -2.512 53.864 56.100 0.459 0.000 0.912 223 R CB 1.444 32.145 30.300 0.667 0.000 1.187 223 R HN 0.117 nan 8.270 nan 0.000 0.464 224 P HA -0.011 nan 4.420 nan 0.000 0.268 224 P C -0.326 177.214 177.300 0.400 0.000 1.204 224 P CA -0.119 63.156 63.100 0.292 0.000 0.768 224 P CB 0.335 32.158 31.700 0.206 0.000 0.842 225 F N 3.893 123.878 119.950 0.059 0.000 2.651 225 F HA 0.091 4.634 4.527 0.027 0.000 0.347 225 F C 0.822 176.596 175.800 -0.043 0.000 1.284 225 F CA -0.159 57.759 58.000 -0.137 0.000 1.175 225 F CB -0.394 38.528 39.000 -0.130 0.000 1.542 225 F HN 0.252 nan 8.300 nan 0.000 0.661 226 Q N 4.888 124.664 119.800 -0.041 0.000 2.409 226 Q HA 0.022 4.381 4.340 0.031 0.000 0.240 226 Q C 0.838 176.676 176.000 -0.271 0.000 1.226 226 Q CA 0.169 55.941 55.803 -0.052 0.000 0.895 226 Q CB 0.309 29.110 28.738 0.105 0.000 1.491 226 Q HN 0.707 nan 8.270 nan 0.000 0.509 227 Q N 0.808 120.368 119.800 -0.399 0.000 2.360 227 Q HA 0.018 4.376 4.340 0.031 0.000 0.202 227 Q C -0.284 175.496 176.000 -0.368 0.000 0.915 227 Q CA 0.397 55.903 55.803 -0.495 0.000 0.943 227 Q CB 0.487 28.887 28.738 -0.563 0.000 1.064 227 Q HN 0.615 nan 8.270 nan 0.000 0.511 228 H N -0.919 118.118 119.070 -0.056 0.000 2.595 228 H HA 0.247 4.821 4.556 0.030 0.000 0.346 228 H C -0.330 175.006 175.328 0.013 0.000 1.181 228 H CA -0.692 55.374 56.048 0.030 0.000 1.242 228 H CB 1.650 31.471 29.762 0.097 0.000 1.652 228 H HN -0.072 nan 8.280 nan 0.000 0.548 229 D N -0.491 120.047 120.400 0.228 0.000 3.680 229 D HA 0.279 4.938 4.640 0.031 0.000 0.177 229 D C 0.341 176.787 176.300 0.244 0.000 1.239 229 D CA -0.076 54.001 54.000 0.130 0.000 1.316 229 D CB 0.139 40.956 40.800 0.029 0.000 1.156 229 D HN 0.612 nan 8.370 nan 0.000 0.384 230 G N -0.948 107.948 108.800 0.160 0.000 2.507 230 G HA2 0.492 4.471 3.960 0.031 0.000 0.271 230 G HA3 0.492 4.471 3.960 0.031 0.000 0.271 230 G C 0.252 175.166 174.900 0.022 0.000 1.189 230 G CA 0.341 45.532 45.100 0.151 0.000 0.859 230 G HN 0.451 nan 8.290 nan 0.000 0.542 231 A N 0.775 123.487 122.820 -0.179 0.000 1.887 231 A HA 0.417 4.756 4.320 0.031 0.000 0.212 231 A C 0.877 178.241 177.584 -0.367 0.000 1.198 231 A CA 0.627 52.430 52.037 -0.390 0.000 0.628 231 A CB -0.114 18.596 19.000 -0.484 0.000 0.847 231 A HN 0.689 nan 8.150 nan 0.000 0.449 232 L N 1.164 122.190 121.223 -0.328 0.000 2.573 232 L HA 0.377 4.736 4.340 0.031 0.000 0.260 232 L C -2.311 174.471 176.870 -0.147 0.000 0.997 232 L CA -0.696 53.980 54.840 -0.272 0.000 0.890 232 L CB 1.486 43.328 42.059 -0.362 0.000 1.179 232 L HN 0.123 nan 8.230 nan 0.000 0.439 233 D N 4.988 125.337 120.400 -0.085 0.000 2.198 233 D HA 0.605 5.263 4.640 0.031 0.000 0.247 233 D C -0.436 175.845 176.300 -0.031 0.000 1.010 233 D CA 0.027 53.998 54.000 -0.048 0.000 0.880 233 D CB 2.896 43.677 40.800 -0.031 0.000 1.209 233 D HN 0.349 nan 8.370 nan 0.000 0.451 234 I N 1.746 122.305 120.570 -0.020 0.000 2.478 234 I HA 0.338 4.527 4.170 0.031 0.000 0.287 234 I C 0.054 176.162 176.117 -0.015 0.000 1.042 234 I CA -0.625 60.666 61.300 -0.015 0.000 1.067 234 I CB 1.433 39.429 38.000 -0.006 0.000 1.233 234 I HN 0.295 nan 8.210 nan 0.000 0.431 235 K N 3.590 123.975 120.400 -0.026 0.000 2.499 235 K HA 0.514 4.853 4.320 0.031 0.000 0.284 235 K C -0.857 175.711 176.600 -0.054 0.000 1.039 235 K CA -0.971 55.299 56.287 -0.028 0.000 0.873 235 K CB 0.833 33.322 32.500 -0.018 0.000 1.545 235 K HN 0.316 nan 8.250 nan 0.000 0.402 236 N N 0.610 119.274 118.700 -0.061 0.000 2.642 236 N HA -0.179 4.580 4.740 0.031 0.000 0.269 236 N C -0.942 174.481 175.510 -0.144 0.000 1.073 236 N CA 1.333 54.329 53.050 -0.090 0.000 0.748 236 N CB -1.507 36.941 38.487 -0.065 0.000 0.894 236 N HN 0.812 nan 8.380 nan 0.000 0.548 237 S N -2.769 112.818 115.700 -0.187 0.000 3.476 237 S HA -0.232 4.257 4.470 0.031 0.000 0.309 237 S C 0.525 174.909 174.600 -0.360 0.000 1.222 237 S CA 1.149 59.145 58.200 -0.340 0.000 0.922 237 S CB -1.005 61.921 63.200 -0.457 0.000 1.023 237 S HN 0.672 nan 8.310 nan 0.000 0.591 238 S N 1.456 117.029 115.700 -0.212 0.000 2.576 238 S HA 0.460 4.949 4.470 0.031 0.000 0.272 238 S C 0.173 174.620 174.600 -0.255 0.000 1.352 238 S CA -0.149 57.943 58.200 -0.180 0.000 1.021 238 S CB 0.680 63.821 63.200 -0.098 0.000 0.887 238 S HN 0.507 nan 8.310 nan 0.000 0.542 239 D N -1.054 119.178 120.400 -0.280 0.000 2.623 239 D HA 0.367 5.025 4.640 0.031 0.000 0.241 239 D C -1.290 174.740 176.300 -0.449 0.000 1.241 239 D CA -0.833 52.839 54.000 -0.547 0.000 0.788 239 D CB 0.494 40.816 40.800 -0.797 0.000 1.413 239 D HN 0.474 nan 8.370 nan 0.000 0.429 240 F N 0.276 120.076 119.950 -0.249 0.000 2.576 240 F HA -0.219 4.327 4.527 0.032 0.000 0.316 240 F C -0.163 175.599 175.800 -0.064 0.000 1.063 240 F CA 0.130 58.014 58.000 -0.194 0.000 1.093 240 F CB -1.109 37.587 39.000 -0.507 0.000 1.399 240 F HN 0.166 nan 8.300 nan 0.000 0.819 241 I N 0.733 121.423 120.570 0.200 0.000 2.608 241 I HA 0.494 4.683 4.170 0.031 0.000 0.295 241 I C 0.087 176.393 176.117 0.315 0.000 1.049 241 I CA -0.643 60.789 61.300 0.219 0.000 1.063 241 I CB 2.400 40.485 38.000 0.142 0.000 1.248 241 I HN 0.074 nan 8.210 nan 0.000 0.424 242 T N 6.484 121.245 114.554 0.345 0.000 2.809 242 T HA 0.587 4.956 4.350 0.031 0.000 0.284 242 T C -0.345 174.611 174.700 0.427 0.000 0.992 242 T CA -0.284 62.056 62.100 0.400 0.000 0.957 242 T CB 1.032 70.124 68.868 0.372 0.000 0.942 242 T HN 0.272 nan 8.240 nan 0.000 0.439 243 I N 4.013 124.758 120.570 0.292 0.000 2.390 243 I HA 0.414 4.602 4.170 0.031 0.000 0.283 243 I C 0.150 176.304 176.117 0.062 0.000 1.016 243 I CA -0.475 60.951 61.300 0.210 0.000 1.151 243 I CB 1.020 39.135 38.000 0.192 0.000 1.293 243 I HN 0.625 nan 8.210 nan 0.000 0.458 244 S N 3.554 119.277 115.700 0.037 0.000 2.549 244 S HA 0.561 5.050 4.470 0.031 0.000 0.280 244 S C -0.327 174.225 174.600 -0.081 0.000 1.109 244 S CA -0.663 57.416 58.200 -0.203 0.000 0.905 244 S CB 1.164 64.222 63.200 -0.238 0.000 1.081 244 S HN 0.601 nan 8.310 nan 0.000 0.477 245 Y N -0.061 120.099 120.300 -0.233 0.000 3.225 245 Y HA -0.227 4.342 4.550 0.032 0.000 0.211 245 Y C 0.201 175.866 175.900 -0.391 0.000 1.223 245 Y CA 0.639 58.517 58.100 -0.370 0.000 1.284 245 Y CB -2.021 35.943 38.460 -0.826 0.000 1.367 245 Y HN 0.718 nan 8.280 nan 0.000 0.566 246 N N -0.444 118.155 118.700 -0.169 0.000 2.443 246 N HA 0.655 5.414 4.740 0.031 0.000 0.293 246 N C -0.520 174.766 175.510 -0.373 0.000 1.159 246 N CA -0.656 52.230 53.050 -0.274 0.000 0.904 246 N CB 2.161 40.443 38.487 -0.342 0.000 1.214 246 N HN -0.088 nan 8.380 nan 0.000 0.513 247 V N 1.958 121.602 119.914 -0.450 0.000 2.459 247 V HA 0.469 4.608 4.120 0.031 0.000 0.295 247 V C -0.976 174.774 176.094 -0.574 0.000 1.029 247 V CA -0.516 61.548 62.300 -0.392 0.000 0.874 247 V CB 0.512 32.171 31.823 -0.273 0.000 0.985 247 V HN 0.458 nan 8.190 nan 0.000 0.438 248 F N 2.831 122.635 119.950 -0.244 0.000 2.445 248 F HA 0.663 5.209 4.527 0.031 0.000 0.348 248 F C 0.277 175.977 175.800 -0.167 0.000 1.125 248 F CA -0.307 57.599 58.000 -0.158 0.000 0.983 248 F CB 2.143 41.002 39.000 -0.234 0.000 1.198 248 F HN 0.447 nan 8.300 nan 0.000 0.436 249 T N 1.980 116.528 114.554 -0.010 0.000 2.883 249 T HA 0.342 4.711 4.350 0.031 0.000 0.301 249 T C -0.812 173.824 174.700 -0.106 0.000 1.158 249 T CA -0.824 61.225 62.100 -0.084 0.000 1.007 249 T CB 0.791 69.549 68.868 -0.183 0.000 1.186 249 T HN 0.540 nan 8.240 nan 0.000 0.499 250 N N 2.813 121.411 118.700 -0.169 0.000 2.650 250 N HA -0.195 4.564 4.740 0.031 0.000 0.272 250 N C -0.833 174.163 175.510 -0.856 0.000 1.058 250 N CA 1.300 54.111 53.050 -0.399 0.000 0.765 250 N CB -1.394 37.079 38.487 -0.023 0.000 0.902 250 N HN 0.889 nan 8.380 nan 0.000 0.551 251 H N -1.754 116.574 119.070 -1.236 0.000 3.064 251 H HA 0.302 4.879 4.556 0.034 0.000 0.352 251 H C 0.343 175.383 175.328 -0.480 0.000 1.260 251 H CA -0.616 54.942 56.048 -0.817 0.000 1.160 251 H CB 1.302 30.884 29.762 -0.299 0.000 1.879 251 H HN -0.038 nan 8.280 nan 0.000 0.544 252 D N 1.427 121.461 120.400 -0.610 0.000 2.196 252 D HA 0.026 4.685 4.640 0.031 0.000 0.228 252 D C -0.375 175.857 176.300 -0.114 0.000 1.028 252 D CA 0.826 54.729 54.000 -0.161 0.000 0.924 252 D CB 0.341 41.113 40.800 -0.048 0.000 1.025 252 D HN 0.465 nan 8.370 nan 0.000 0.438 253 K N 0.607 120.913 120.400 -0.156 0.000 2.250 253 K HA 0.233 4.571 4.320 0.031 0.000 0.280 253 K C 0.819 177.550 176.600 0.218 0.000 1.098 253 K CA -0.446 55.856 56.287 0.024 0.000 0.916 253 K CB 2.153 34.665 32.500 0.019 0.000 1.209 253 K HN -0.000 nan 8.250 nan 0.000 0.461 254 V N 1.718 121.730 119.914 0.162 0.000 2.251 254 V HA -0.090 4.048 4.120 0.031 0.000 0.237 254 V C 0.736 176.774 176.094 -0.092 0.000 1.040 254 V CA 1.155 63.498 62.300 0.072 0.000 1.005 254 V CB 0.108 31.931 31.823 0.001 0.000 0.645 254 V HN 0.663 nan 8.190 nan 0.000 0.458 255 T N 1.815 116.306 114.554 -0.104 0.000 2.906 255 T HA 0.540 4.909 4.350 0.031 0.000 0.302 255 T C -1.038 173.645 174.700 -0.029 0.000 1.002 255 T CA -0.136 61.898 62.100 -0.110 0.000 0.988 255 T CB 1.563 70.323 68.868 -0.182 0.000 0.972 255 T HN 0.116 nan 8.240 nan 0.000 0.447 256 L N 4.970 126.180 121.223 -0.020 0.000 2.289 256 L HA 0.678 5.037 4.340 0.031 0.000 0.285 256 L C -0.989 175.885 176.870 0.007 0.000 1.049 256 L CA -0.420 54.421 54.840 0.002 0.000 0.804 256 L CB 0.596 42.650 42.059 -0.009 0.000 1.195 256 L HN 0.641 nan 8.230 nan 0.000 0.428 257 I N 5.596 126.183 120.570 0.028 0.000 2.495 257 I HA 0.567 4.755 4.170 0.031 0.000 0.277 257 I C 0.062 176.214 176.117 0.057 0.000 1.045 257 I CA -0.533 60.788 61.300 0.035 0.000 1.135 257 I CB 1.137 39.165 38.000 0.048 0.000 1.241 257 I HN 0.804 nan 8.210 nan 0.000 0.469 258 G N 4.059 112.894 108.800 0.059 0.000 3.421 258 G HA2 0.039 4.018 3.960 0.031 0.000 0.686 258 G HA3 0.039 4.018 3.960 0.031 0.000 0.686 258 G C 0.072 175.019 174.900 0.078 0.000 1.056 258 G CA -0.228 44.942 45.100 0.116 0.000 0.891 258 G HN 0.848 nan 8.290 nan 0.000 0.514 259 A N 1.229 124.084 122.820 0.058 0.000 2.308 259 A HA 0.771 5.110 4.320 0.031 0.000 0.217 259 A C 1.241 178.845 177.584 0.034 0.000 1.216 259 A CA 1.485 53.536 52.037 0.023 0.000 0.864 259 A CB 0.355 19.354 19.000 -0.001 0.000 0.902 259 A HN 2.224 nan 8.150 nan 0.000 0.499 260 S N -0.975 114.784 115.700 0.099 0.000 2.546 260 S HA 0.388 4.877 4.470 0.031 0.000 0.272 260 S C -0.645 174.096 174.600 0.234 0.000 1.140 260 S CA -0.555 57.710 58.200 0.109 0.000 0.920 260 S CB 1.170 64.409 63.200 0.064 0.000 1.083 260 S HN 0.139 nan 8.310 nan 0.000 0.476 261 D N 2.270 122.775 120.400 0.175 0.000 2.264 261 D HA -0.028 4.631 4.640 0.031 0.000 0.208 261 D C 1.788 178.290 176.300 0.337 0.000 0.966 261 D CA 1.630 55.773 54.000 0.237 0.000 0.864 261 D CB 0.042 40.914 40.800 0.120 0.000 0.933 261 D HN 0.578 nan 8.370 nan 0.000 0.499 262 S N -0.778 115.045 115.700 0.205 0.000 2.535 262 S HA 0.061 4.550 4.470 0.031 0.000 0.214 262 S C 1.173 175.809 174.600 0.059 0.000 0.980 262 S CA -0.464 57.822 58.200 0.143 0.000 0.907 262 S CB 0.215 63.463 63.200 0.080 0.000 0.790 262 S HN -0.002 nan 8.310 nan 0.000 0.510 263 R N 1.679 122.195 120.500 0.026 0.000 2.878 263 R HA 0.215 4.574 4.340 0.031 0.000 0.239 263 R C 0.727 176.816 176.300 -0.352 0.000 1.515 263 R CA -0.286 55.742 56.100 -0.121 0.000 1.210 263 R CB -0.179 30.058 30.300 -0.105 0.000 1.209 263 R HN 0.226 nan 8.270 nan 0.000 0.610 264 M N 1.656 121.089 119.600 -0.278 0.000 2.539 264 M HA -0.103 4.395 4.480 0.031 0.000 0.261 264 M C 1.800 177.862 176.300 -0.397 0.000 1.069 264 M CA 0.984 56.050 55.300 -0.390 0.000 1.081 264 M CB -0.876 31.594 32.600 -0.217 0.000 1.412 264 M HN 0.585 nan 8.290 nan 0.000 0.482 265 A N 0.032 122.677 122.820 -0.291 0.000 2.125 265 A HA -0.141 4.198 4.320 0.031 0.000 0.219 265 A C 1.736 179.194 177.584 -0.210 0.000 1.156 265 A CA 1.423 53.339 52.037 -0.202 0.000 0.671 265 A CB -0.472 18.439 19.000 -0.148 0.000 0.794 265 A HN 0.355 nan 8.150 nan 0.000 0.459 266 D N -0.341 119.807 120.400 -0.420 0.000 2.323 266 D HA 0.033 4.692 4.640 0.031 0.000 0.209 266 D C 0.876 176.948 176.300 -0.380 0.000 0.973 266 D CA 0.476 54.245 54.000 -0.384 0.000 0.874 266 D CB -0.179 40.327 40.800 -0.492 0.000 0.930 266 D HN 0.284 nan 8.370 nan 0.000 0.521 267 S N -0.710 114.650 115.700 -0.568 0.000 2.546 267 S HA 0.276 4.765 4.470 0.031 0.000 0.290 267 S C 1.396 175.797 174.600 -0.332 0.000 1.290 267 S CA 0.900 58.892 58.200 -0.348 0.000 1.069 267 S CB 0.269 63.263 63.200 -0.344 0.000 0.846 267 S HN 0.471 nan 8.310 nan 0.000 0.495 268 G N 3.882 112.486 108.800 -0.326 0.000 2.176 268 G HA2 -0.172 3.806 3.960 0.031 0.000 0.253 268 G HA3 -0.172 3.806 3.960 0.031 0.000 0.253 268 G C 0.223 174.656 174.900 -0.778 0.000 0.979 268 G CA 0.508 45.301 45.100 -0.511 0.000 0.641 268 G HN 0.789 nan 8.290 nan 0.000 0.530 269 H N -1.486 117.384 119.070 -0.334 0.000 3.690 269 H HA 0.603 5.177 4.556 0.031 0.000 0.330 269 H C 1.569 176.650 175.328 -0.411 0.000 1.693 269 H CA -0.116 55.670 56.048 -0.437 0.000 1.349 269 H CB -0.012 29.535 29.762 -0.358 0.000 1.539 269 H HN 0.359 nan 8.280 nan 0.000 0.757 270 L N 0.210 121.304 121.223 -0.216 0.000 3.717 270 L HA -0.247 4.111 4.340 0.031 0.000 0.414 270 L C -0.223 176.460 176.870 -0.312 0.000 1.228 270 L CA 0.431 55.151 54.840 -0.198 0.000 0.918 270 L CB -1.342 40.685 42.059 -0.053 0.000 1.865 270 L HN 0.273 nan 8.230 nan 0.000 0.922 271 R N 0.417 120.555 120.500 -0.602 0.000 2.248 271 R HA 0.513 4.872 4.340 0.031 0.000 0.337 271 R C -0.235 175.799 176.300 -0.443 0.000 1.085 271 R CA -0.219 55.314 56.100 -0.945 0.000 0.934 271 R CB 0.991 30.117 30.300 -1.956 0.000 1.034 271 R HN 0.049 nan 8.270 nan 0.000 0.465 272 V N 2.058 121.994 119.914 0.036 0.000 2.876 272 V HA 0.414 4.553 4.120 0.031 0.000 0.312 272 V C -0.072 176.386 176.094 0.606 0.000 1.085 272 V CA -0.827 61.665 62.300 0.321 0.000 0.945 272 V CB 2.551 34.481 31.823 0.179 0.000 1.017 272 V HN 0.646 nan 8.190 nan 0.000 0.428 273 T N 4.819 119.712 114.554 0.564 0.000 2.812 273 T HA 0.758 5.127 4.350 0.031 0.000 0.282 273 T C -0.937 173.979 174.700 0.360 0.000 0.990 273 T CA -0.294 62.132 62.100 0.545 0.000 0.960 273 T CB 1.117 70.344 68.868 0.598 0.000 0.948 273 T HN 0.329 nan 8.240 nan 0.000 0.438 274 L N 4.923 126.301 121.223 0.258 0.000 2.372 274 L HA 0.593 4.952 4.340 0.031 0.000 0.274 274 L C -0.335 176.523 176.870 -0.020 0.000 0.988 274 L CA -0.684 54.236 54.840 0.133 0.000 0.833 274 L CB 1.050 43.217 42.059 0.180 0.000 1.236 274 L HN 0.834 nan 8.230 nan 0.000 0.410 275 H N -0.929 118.014 119.070 -0.212 0.000 2.930 275 H HA 0.606 5.181 4.556 0.031 0.000 0.371 275 H C -0.419 174.678 175.328 -0.386 0.000 1.169 275 H CA -1.227 54.482 56.048 -0.565 0.000 1.157 275 H CB 0.807 29.774 29.762 -1.325 0.000 1.789 275 H HN 0.585 nan 8.280 nan 0.000 0.547 276 H N -0.861 117.999 119.070 -0.350 0.000 2.820 276 H HA -0.188 4.387 4.556 0.032 0.000 0.295 276 H C -0.608 174.461 175.328 -0.433 0.000 1.187 276 H CA 0.993 56.746 56.048 -0.493 0.000 1.144 276 H CB -1.491 27.577 29.762 -1.157 0.000 1.354 276 H HN 0.699 nan 8.280 nan 0.000 0.395 277 N N 0.398 118.981 118.700 -0.195 0.000 2.508 277 N HA 0.202 4.961 4.740 0.031 0.000 0.285 277 N C -0.379 175.029 175.510 -0.170 0.000 1.144 277 N CA -0.371 52.576 53.050 -0.173 0.000 0.978 277 N CB 1.237 39.640 38.487 -0.140 0.000 1.180 277 N HN 0.346 nan 8.380 nan 0.000 0.484 278 Y N 2.051 122.154 120.300 -0.327 0.000 2.417 278 Y HA 0.238 4.806 4.550 0.031 0.000 0.336 278 Y C -0.960 174.717 175.900 -0.372 0.000 0.961 278 Y CA -0.958 56.987 58.100 -0.258 0.000 1.215 278 Y CB 0.368 38.752 38.460 -0.128 0.000 1.120 278 Y HN 0.449 nan 8.280 nan 0.000 0.499 279 Y N 5.546 125.829 120.300 -0.029 0.000 2.367 279 Y HA 0.307 4.876 4.550 0.031 0.000 0.342 279 Y C -0.163 175.525 175.900 -0.354 0.000 0.979 279 Y CA -0.566 57.452 58.100 -0.137 0.000 1.161 279 Y CB 1.111 39.475 38.460 -0.160 0.000 1.155 279 Y HN 0.421 nan 8.280 nan 0.000 0.503 280 K N 3.736 123.985 120.400 -0.251 0.000 2.545 280 K HA 0.297 4.636 4.320 0.031 0.000 0.252 280 K C -0.718 175.780 176.600 -0.169 0.000 0.948 280 K CA -0.568 55.498 56.287 -0.368 0.000 0.827 280 K CB 0.533 32.714 32.500 -0.532 0.000 1.128 280 K HN 0.714 nan 8.250 nan 0.000 0.429 281 N N 1.206 119.844 118.700 -0.103 0.000 2.696 281 N HA -0.158 4.601 4.740 0.031 0.000 0.256 281 N C -0.582 175.083 175.510 0.258 0.000 1.031 281 N CA 1.316 54.492 53.050 0.210 0.000 0.730 281 N CB -1.493 37.092 38.487 0.164 0.000 0.894 281 N HN 0.432 nan 8.380 nan 0.000 0.544 282 V N -4.405 115.753 119.914 0.408 0.000 3.103 282 V HA 0.684 4.823 4.120 0.031 0.000 0.318 282 V C 1.276 177.646 176.094 0.460 0.000 1.114 282 V CA -0.517 61.973 62.300 0.317 0.000 1.020 282 V CB 1.945 33.952 31.823 0.307 0.000 1.085 282 V HN 0.093 nan 8.190 nan 0.000 0.446 283 T N 0.700 115.404 114.554 0.250 0.000 2.988 283 T HA 0.205 4.574 4.350 0.031 0.000 0.240 283 T C 0.391 175.006 174.700 -0.142 0.000 1.014 283 T CA 1.142 63.323 62.100 0.136 0.000 1.155 283 T CB -0.128 68.816 68.868 0.128 0.000 0.872 283 T HN 0.965 nan 8.240 nan 0.000 0.440 284 Q N -0.401 119.284 119.800 -0.191 0.000 2.648 284 Q HA 0.599 4.958 4.340 0.031 0.000 0.300 284 Q C -1.469 174.293 176.000 -0.396 0.000 0.954 284 Q CA -1.184 54.270 55.803 -0.583 0.000 0.757 284 Q CB 1.439 29.841 28.738 -0.560 0.000 1.482 284 Q HN 0.098 nan 8.270 nan 0.000 0.437 285 R N 0.403 120.557 120.500 -0.577 0.000 3.076 285 R HA -0.131 4.228 4.340 0.031 0.000 0.261 285 R C -0.783 175.494 176.300 -0.038 0.000 0.930 285 R CA 0.544 56.589 56.100 -0.090 0.000 0.649 285 R CB -1.998 28.296 30.300 -0.010 0.000 1.350 285 R HN 0.613 nan 8.270 nan 0.000 0.453 286 L N 0.276 121.508 121.223 0.016 0.000 3.096 286 L HA 0.366 4.725 4.340 0.031 0.000 0.272 286 L C -1.853 175.126 176.870 0.181 0.000 1.311 286 L CA -1.391 53.422 54.840 -0.044 0.000 0.943 286 L CB 0.358 42.348 42.059 -0.114 0.000 1.348 286 L HN 0.148 nan 8.230 nan 0.000 0.562 287 P HA 0.314 nan 4.420 nan 0.000 0.293 287 P C -1.107 176.332 177.300 0.231 0.000 1.305 287 P CA -0.862 62.320 63.100 0.137 0.000 0.874 287 P CB 1.849 33.605 31.700 0.093 0.000 1.288 288 R N 0.397 121.011 120.500 0.191 0.000 2.295 288 R HA 0.533 4.891 4.340 0.031 0.000 0.324 288 R C -1.275 175.101 176.300 0.127 0.000 0.968 288 R CA -0.559 55.681 56.100 0.233 0.000 0.837 288 R CB 0.630 31.052 30.300 0.204 0.000 1.133 288 R HN 0.242 nan 8.270 nan 0.000 0.450 289 V N 5.033 125.017 119.914 0.117 0.000 2.628 289 V HA 0.575 4.714 4.120 0.031 0.000 0.306 289 V C -0.160 175.938 176.094 0.007 0.000 1.045 289 V CA -0.875 61.464 62.300 0.065 0.000 0.905 289 V CB 1.988 33.853 31.823 0.070 0.000 0.997 289 V HN 0.771 nan 8.190 nan 0.000 0.436 290 R N 2.679 123.172 120.500 -0.011 0.000 2.575 290 R HA 0.600 4.958 4.340 0.031 0.000 0.293 290 R C -0.489 175.764 176.300 -0.077 0.000 0.983 290 R CA -0.646 55.344 56.100 -0.183 0.000 0.887 290 R CB 1.447 31.680 30.300 -0.111 0.000 1.184 290 R HN 0.653 nan 8.270 nan 0.000 0.445 291 F N -0.955 119.044 119.950 0.081 0.000 2.552 291 F HA -0.265 4.281 4.527 0.032 0.000 0.588 291 F C 1.059 176.812 175.800 -0.079 0.000 0.507 291 F CA 1.493 59.512 58.000 0.032 0.000 1.012 291 F CB -1.434 37.554 39.000 -0.019 0.000 1.788 291 F HN 0.718 nan 8.300 nan 0.000 0.260 292 G N 0.442 109.277 108.800 0.059 0.000 2.448 292 G HA2 0.515 4.494 3.960 0.031 0.000 0.285 292 G HA3 0.515 4.494 3.960 0.031 0.000 0.285 292 G C -0.405 174.400 174.900 -0.158 0.000 1.176 292 G CA -0.463 44.578 45.100 -0.098 0.000 0.852 292 G HN 0.241 nan 8.290 nan 0.000 0.530 293 Q N 0.350 119.910 119.800 -0.399 0.000 2.402 293 Q HA 0.294 4.653 4.340 0.031 0.000 0.238 293 Q C -0.570 175.390 176.000 -0.066 0.000 1.126 293 Q CA -0.182 55.207 55.803 -0.691 0.000 0.904 293 Q CB 1.288 29.112 28.738 -1.523 0.000 1.357 293 Q HN 0.205 nan 8.270 nan 0.000 0.491 294 V N 2.932 123.048 119.914 0.337 0.000 2.370 294 V HA 0.159 4.297 4.120 0.031 0.000 0.283 294 V C -0.293 176.261 176.094 0.767 0.000 1.023 294 V CA -0.674 61.926 62.300 0.500 0.000 0.857 294 V CB 1.229 33.217 31.823 0.275 0.000 0.985 294 V HN 0.700 nan 8.190 nan 0.000 0.443 295 H N 5.806 125.295 119.070 0.698 0.000 2.594 295 H HA 0.553 5.128 4.556 0.031 0.000 0.304 295 H C -0.874 174.705 175.328 0.419 0.000 1.068 295 H CA -0.749 55.633 56.048 0.557 0.000 1.308 295 H CB 0.878 30.946 29.762 0.511 0.000 1.409 295 H HN 0.552 nan 8.280 nan 0.000 0.460 296 I N 7.771 128.551 120.570 0.349 0.000 2.390 296 I HA 0.163 4.352 4.170 0.031 0.000 0.283 296 I C -1.228 174.990 176.117 0.168 0.000 1.016 296 I CA -0.764 60.629 61.300 0.156 0.000 1.151 296 I CB 0.591 38.577 38.000 -0.024 0.000 1.293 296 I HN 0.535 nan 8.210 nan 0.000 0.458 297 Y N 3.152 123.419 120.300 -0.055 0.000 2.571 297 Y HA 0.439 5.007 4.550 0.032 0.000 0.341 297 Y C 0.097 175.945 175.900 -0.087 0.000 1.076 297 Y CA -1.542 56.512 58.100 -0.078 0.000 1.029 297 Y CB 0.975 39.259 38.460 -0.294 0.000 1.308 297 Y HN 0.629 nan 8.280 nan 0.000 0.461 298 N N 1.298 120.040 118.700 0.071 0.000 2.708 298 N HA -0.262 4.497 4.740 0.031 0.000 0.249 298 N C -1.211 174.157 175.510 -0.237 0.000 1.097 298 N CA 0.640 53.597 53.050 -0.154 0.000 0.710 298 N CB -0.647 37.497 38.487 -0.573 0.000 1.032 298 N HN 0.663 nan 8.380 nan 0.000 0.551 299 N N 0.398 119.086 118.700 -0.021 0.000 2.492 299 N HA 0.233 4.992 4.740 0.031 0.000 0.289 299 N C -1.003 174.477 175.510 -0.050 0.000 1.133 299 N CA -0.063 52.945 53.050 -0.071 0.000 0.961 299 N CB 1.014 39.494 38.487 -0.013 0.000 1.186 299 N HN 0.142 nan 8.380 nan 0.000 0.493 300 Y N 2.032 122.130 120.300 -0.336 0.000 2.328 300 Y HA 0.361 4.931 4.550 0.033 0.000 0.336 300 Y C -1.484 174.190 175.900 -0.378 0.000 0.960 300 Y CA -1.044 56.876 58.100 -0.299 0.000 1.134 300 Y CB 0.286 38.511 38.460 -0.392 0.000 1.166 300 Y HN 0.366 nan 8.280 nan 0.000 0.464 301 Y N 4.288 124.188 120.300 -0.666 0.000 2.328 301 Y HA 0.448 5.016 4.550 0.031 0.000 0.337 301 Y C -0.134 175.076 175.900 -1.150 0.000 0.966 301 Y CA -0.985 56.658 58.100 -0.761 0.000 1.136 301 Y CB 1.588 39.691 38.460 -0.595 0.000 1.170 301 Y HN 0.584 nan 8.280 nan 0.000 0.470 302 E N 4.087 123.543 120.200 -1.241 0.000 2.241 302 E HA 0.588 4.957 4.350 0.031 0.000 0.263 302 E C -2.050 173.910 176.600 -1.067 0.000 0.882 302 E CA -0.595 55.215 56.400 -0.983 0.000 0.769 302 E CB 1.004 30.339 29.700 -0.608 0.000 1.185 302 E HN 0.499 nan 8.360 nan 0.000 0.415 303 F N 1.684 121.442 119.950 -0.320 0.000 2.565 303 F HA 0.427 4.974 4.527 0.033 0.000 0.313 303 F C 0.072 176.020 175.800 0.247 0.000 1.091 303 F CA -0.919 57.058 58.000 -0.037 0.000 0.915 303 F CB 2.364 41.301 39.000 -0.105 0.000 1.208 303 F HN 0.233 nan 8.300 nan 0.000 0.453 304 S N 0.925 116.932 115.700 0.512 0.000 2.502 304 S HA 0.256 4.745 4.470 0.031 0.000 0.304 304 S C 0.445 175.264 174.600 0.366 0.000 1.097 304 S CA -0.812 57.658 58.200 0.450 0.000 1.045 304 S CB 0.609 63.957 63.200 0.248 0.000 1.019 304 S HN 0.811 nan 8.310 nan 0.000 0.481 305 N N 4.355 123.183 118.700 0.214 0.000 2.609 305 N HA -0.010 4.749 4.740 0.031 0.000 0.190 305 N C 0.973 176.443 175.510 -0.067 0.000 1.157 305 N CA 0.344 53.255 53.050 -0.233 0.000 0.918 305 N CB -0.205 37.961 38.487 -0.535 0.000 0.978 305 N HN 0.562 nan 8.380 nan 0.000 0.448 306 L N 0.111 121.365 121.223 0.052 0.000 2.585 306 L HA 0.300 4.659 4.340 0.031 0.000 0.226 306 L C 1.064 177.975 176.870 0.068 0.000 1.113 306 L CA -0.539 54.329 54.840 0.047 0.000 0.876 306 L CB -0.055 42.043 42.059 0.066 0.000 1.072 306 L HN 0.151 nan 8.230 nan 0.000 0.468 307 A N 0.147 123.036 122.820 0.114 0.000 2.445 307 A HA 0.020 4.359 4.320 0.031 0.000 0.242 307 A C 0.739 178.391 177.584 0.114 0.000 1.075 307 A CA -0.246 51.882 52.037 0.153 0.000 0.777 307 A CB 0.236 19.382 19.000 0.244 0.000 1.013 307 A HN 0.149 nan 8.150 nan 0.000 0.493 308 D N -0.251 120.209 120.400 0.100 0.000 2.178 308 D HA -0.074 4.585 4.640 0.031 0.000 0.201 308 D C -0.310 175.893 176.300 -0.163 0.000 0.980 308 D CA 1.650 55.618 54.000 -0.053 0.000 0.842 308 D CB -0.162 40.568 40.800 -0.117 0.000 0.948 308 D HN 0.612 nan 8.370 nan 0.000 0.472 309 Y N 1.677 122.039 120.300 0.103 0.000 2.367 309 Y HA 0.162 4.733 4.550 0.036 0.000 0.342 309 Y C 0.868 176.864 175.900 0.159 0.000 0.979 309 Y CA -0.839 57.334 58.100 0.122 0.000 1.161 309 Y CB 0.789 39.334 38.460 0.141 0.000 1.155 309 Y HN -0.250 nan 8.280 nan 0.000 0.503 310 D N 2.380 122.909 120.400 0.215 0.000 2.371 310 D HA 0.021 4.680 4.640 0.031 0.000 0.242 310 D C -0.848 175.636 176.300 0.306 0.000 1.218 310 D CA 0.143 54.260 54.000 0.195 0.000 0.945 310 D CB 0.944 41.804 40.800 0.101 0.000 1.137 310 D HN 0.406 nan 8.370 nan 0.000 0.464 311 F N 0.634 120.684 119.950 0.168 0.000 2.458 311 F HA 0.159 4.705 4.527 0.031 0.000 0.336 311 F C 0.982 176.847 175.800 0.108 0.000 1.114 311 F CA -0.350 57.734 58.000 0.140 0.000 0.987 311 F CB 1.594 40.695 39.000 0.169 0.000 1.130 311 F HN 0.199 nan 8.300 nan 0.000 0.458 312 Q N 4.724 124.046 119.800 -0.797 0.000 2.606 312 Q HA 0.184 4.543 4.340 0.031 0.000 0.215 312 Q C -1.383 174.163 176.000 -0.756 0.000 0.908 312 Q CA 0.355 55.857 55.803 -0.502 0.000 0.908 312 Q CB 0.825 29.487 28.738 -0.128 0.000 1.120 312 Q HN 0.757 nan 8.270 nan 0.000 0.628 313 Y N -4.268 115.374 120.300 -1.098 0.000 2.702 313 Y HA 0.675 5.242 4.550 0.028 0.000 0.336 313 Y C -0.661 175.048 175.900 -0.318 0.000 1.203 313 Y CA -0.452 57.251 58.100 -0.662 0.000 1.072 313 Y CB 0.509 38.845 38.460 -0.207 0.000 1.327 313 Y HN -0.095 nan 8.280 nan 0.000 0.456 314 A N 0.232 123.120 122.820 0.114 0.000 2.010 314 A HA 0.312 4.651 4.320 0.031 0.000 0.210 314 A C -0.510 177.257 177.584 0.306 0.000 1.479 314 A CA 0.150 52.238 52.037 0.086 0.000 0.748 314 A CB -0.054 18.897 19.000 -0.082 0.000 1.125 314 A HN 0.609 nan 8.150 nan 0.000 0.522 315 W N 1.213 122.675 121.300 0.270 0.000 2.308 315 W HA 0.599 5.279 4.660 0.033 0.000 0.311 315 W C 0.262 176.933 176.519 0.252 0.000 1.088 315 W CA -1.296 56.183 57.345 0.224 0.000 1.309 315 W CB 0.116 29.640 29.460 0.107 0.000 1.229 315 W HN 0.365 nan 8.180 nan 0.000 0.427 316 G N 2.408 111.543 108.800 0.558 0.000 2.356 316 G HA2 0.408 4.386 3.960 0.031 0.000 0.312 316 G HA3 0.408 4.386 3.960 0.031 0.000 0.312 316 G C -0.853 174.177 174.900 0.216 0.000 1.096 316 G CA -0.480 44.834 45.100 0.356 0.000 0.950 316 G HN 0.206 nan 8.290 nan 0.000 0.428 317 V N 3.586 123.540 119.914 0.068 0.000 2.339 317 V HA 0.489 4.628 4.120 0.031 0.000 0.261 317 V C 1.176 177.287 176.094 0.029 0.000 1.058 317 V CA -0.031 62.269 62.300 -0.001 0.000 0.897 317 V CB 0.407 32.153 31.823 -0.129 0.000 1.052 317 V HN 0.762 nan 8.190 nan 0.000 0.480 318 G N 3.089 111.909 108.800 0.034 0.000 2.557 318 G HA2 0.555 4.534 3.960 0.031 0.000 0.302 318 G HA3 0.555 4.534 3.960 0.031 0.000 0.302 318 G C 0.015 174.809 174.900 -0.175 0.000 1.311 318 G CA -0.545 44.550 45.100 -0.008 0.000 1.030 318 G HN 0.872 nan 8.290 nan 0.000 0.509 319 V N -2.180 117.572 119.914 -0.270 0.000 2.644 319 V HA 0.188 4.327 4.120 0.031 0.000 0.305 319 V C 0.705 176.453 176.094 -0.578 0.000 1.053 319 V CA 0.188 62.189 62.300 -0.499 0.000 1.186 319 V CB -1.186 30.392 31.823 -0.408 0.000 0.895 319 V HN 0.960 nan 8.190 nan 0.000 0.490 320 F N 1.833 121.593 119.950 -0.316 0.000 3.069 320 F HA -0.227 4.320 4.527 0.032 0.000 0.285 320 F C 1.231 176.907 175.800 -0.206 0.000 0.827 320 F CA 0.921 58.779 58.000 -0.236 0.000 1.108 320 F CB -2.323 36.559 39.000 -0.198 0.000 1.252 320 F HN 0.942 nan 8.300 nan 0.000 0.483 321 S N 0.088 115.730 115.700 -0.097 0.000 2.585 321 S HA 0.432 4.921 4.470 0.031 0.000 0.273 321 S C 0.157 174.785 174.600 0.046 0.000 1.339 321 S CA -0.589 57.592 58.200 -0.031 0.000 1.028 321 S CB 1.644 64.824 63.200 -0.034 0.000 0.906 321 S HN 0.403 nan 8.310 nan 0.000 0.528 322 Q N 1.187 121.039 119.800 0.086 0.000 3.075 322 Q HA 0.381 4.739 4.340 0.031 0.000 0.318 322 Q C -0.952 175.311 176.000 0.438 0.000 0.907 322 Q CA -0.070 55.862 55.803 0.216 0.000 0.882 322 Q CB 0.518 29.275 28.738 0.032 0.000 1.386 322 Q HN 0.687 nan 8.270 nan 0.000 0.408 323 I N 1.272 122.029 120.570 0.310 0.000 2.588 323 I HA 0.027 4.216 4.170 0.031 0.000 0.283 323 I C -0.537 175.811 176.117 0.385 0.000 1.119 323 I CA -0.039 61.443 61.300 0.303 0.000 1.419 323 I CB 0.308 38.339 38.000 0.052 0.000 1.394 323 I HN 0.330 nan 8.210 nan 0.000 0.562 324 Y N 6.392 126.876 120.300 0.307 0.000 2.426 324 Y HA 0.623 5.192 4.550 0.031 0.000 0.325 324 Y C -0.267 175.718 175.900 0.143 0.000 0.989 324 Y CA -0.843 57.349 58.100 0.153 0.000 1.284 324 Y CB 1.125 39.475 38.460 -0.183 0.000 1.104 324 Y HN 0.580 nan 8.280 nan 0.000 0.481 325 A N 5.564 128.381 122.820 -0.005 0.000 2.292 325 A HA 0.734 5.073 4.320 0.031 0.000 0.319 325 A C -0.914 176.718 177.584 0.080 0.000 1.206 325 A CA -0.553 51.450 52.037 -0.056 0.000 0.835 325 A CB 0.760 19.429 19.000 -0.551 0.000 1.164 325 A HN 0.775 nan 8.150 nan 0.000 0.505 326 Q N 1.579 121.514 119.800 0.225 0.000 2.305 326 Q HA 0.332 4.691 4.340 0.031 0.000 0.271 326 Q C -0.973 175.181 176.000 0.257 0.000 1.046 326 Q CA -1.054 54.882 55.803 0.222 0.000 0.798 326 Q CB 1.672 30.540 28.738 0.217 0.000 1.286 326 Q HN 0.788 nan 8.270 nan 0.000 0.435 327 N N 1.456 120.308 118.700 0.253 0.000 2.699 327 N HA -0.203 4.556 4.740 0.031 0.000 0.256 327 N C -1.549 174.148 175.510 0.312 0.000 0.993 327 N CA 0.906 54.125 53.050 0.281 0.000 0.759 327 N CB -1.265 37.364 38.487 0.236 0.000 0.906 327 N HN 0.588 nan 8.380 nan 0.000 0.541 328 N N -0.108 118.830 118.700 0.396 0.000 2.456 328 N HA 0.470 5.229 4.740 0.031 0.000 0.296 328 N C -0.811 174.937 175.510 0.396 0.000 1.102 328 N CA -0.546 52.765 53.050 0.435 0.000 0.924 328 N CB 1.147 40.046 38.487 0.687 0.000 1.186 328 N HN 0.302 nan 8.380 nan 0.000 0.492 329 Y N 1.540 121.954 120.300 0.189 0.000 2.341 329 Y HA 0.489 5.057 4.550 0.031 0.000 0.338 329 Y C -1.399 174.568 175.900 0.112 0.000 0.965 329 Y CA -0.901 57.319 58.100 0.200 0.000 1.108 329 Y CB 0.571 39.142 38.460 0.185 0.000 1.180 329 Y HN 0.413 nan 8.280 nan 0.000 0.458 330 F N 3.361 123.444 119.950 0.222 0.000 2.469 330 F HA 0.513 5.058 4.527 0.031 0.000 0.332 330 F C 0.008 175.867 175.800 0.098 0.000 1.103 330 F CA -0.607 57.461 58.000 0.113 0.000 0.979 330 F CB 2.136 41.141 39.000 0.009 0.000 1.137 330 F HN 0.304 nan 8.300 nan 0.000 0.463 331 S N 3.810 119.548 115.700 0.062 0.000 2.561 331 S HA 0.782 5.271 4.470 0.031 0.000 0.303 331 S C -1.372 173.067 174.600 -0.268 0.000 1.110 331 S CA -0.365 57.877 58.200 0.070 0.000 1.034 331 S CB 0.288 63.613 63.200 0.208 0.000 1.010 331 S HN 0.400 nan 8.310 nan 0.000 0.482 332 F N 2.373 122.300 119.950 -0.038 0.000 2.565 332 F HA 0.350 4.895 4.527 0.030 0.000 0.313 332 F C 0.589 176.350 175.800 -0.065 0.000 1.091 332 F CA -0.901 56.968 58.000 -0.218 0.000 0.915 332 F CB 1.906 40.456 39.000 -0.751 0.000 1.208 332 F HN 0.616 nan 8.300 nan 0.000 0.453 333 D N -0.319 120.277 120.400 0.326 0.000 2.358 333 D HA 0.090 4.749 4.640 0.031 0.000 0.224 333 D C -0.620 175.935 176.300 0.425 0.000 1.123 333 D CA -0.126 54.072 54.000 0.330 0.000 0.833 333 D CB -0.376 40.611 40.800 0.311 0.000 0.946 333 D HN 0.454 nan 8.370 nan 0.000 0.505 334 W N -0.642 120.754 121.300 0.161 0.000 3.083 334 W HA 0.531 5.216 4.660 0.041 0.000 0.333 334 W C -1.144 175.398 176.519 0.039 0.000 1.217 334 W CA -1.023 56.376 57.345 0.089 0.000 1.170 334 W CB 0.715 30.225 29.460 0.082 0.000 1.437 334 W HN -0.411 nan 8.180 nan 0.000 0.557 335 D N 2.944 123.407 120.400 0.106 0.000 2.671 335 D HA 0.095 4.754 4.640 0.031 0.000 0.228 335 D C 0.317 176.524 176.300 -0.155 0.000 1.102 335 D CA 0.255 54.213 54.000 -0.069 0.000 1.044 335 D CB -0.143 40.666 40.800 0.016 0.000 1.113 335 D HN 0.460 nan 8.370 nan 0.000 0.480 336 I N 0.432 120.652 120.570 -0.584 0.000 2.836 336 I HA -0.063 4.126 4.170 0.031 0.000 0.285 336 I C 0.535 176.422 176.117 -0.384 0.000 1.174 336 I CA -0.180 60.803 61.300 -0.529 0.000 1.405 336 I CB 0.847 38.126 38.000 -1.202 0.000 1.385 336 I HN -0.034 nan 8.210 nan 0.000 0.594 337 D N 8.852 129.119 120.400 -0.222 0.000 2.338 337 D HA 0.130 4.789 4.640 0.031 0.000 0.255 337 D C -1.583 174.557 176.300 -0.265 0.000 1.237 337 D CA -2.131 51.756 54.000 -0.188 0.000 0.883 337 D CB 1.219 41.956 40.800 -0.104 0.000 1.087 337 D HN 0.298 nan 8.370 nan 0.000 0.485 338 P HA -0.151 nan 4.420 nan 0.000 0.226 338 P C 1.046 178.210 177.300 -0.226 0.000 1.146 338 P CA 0.632 63.536 63.100 -0.327 0.000 0.773 338 P CB 0.063 31.590 31.700 -0.288 0.000 0.772 339 S N -1.215 114.392 115.700 -0.156 0.000 2.555 339 S HA -0.035 4.453 4.470 0.031 0.000 0.230 339 S C 1.603 176.180 174.600 -0.039 0.000 0.978 339 S CA 0.458 58.604 58.200 -0.091 0.000 0.934 339 S CB -1.012 62.111 63.200 -0.128 0.000 0.766 339 S HN -0.017 nan 8.310 nan 0.000 0.533 340 L N 0.895 122.074 121.223 -0.074 0.000 2.509 340 L HA 0.415 4.774 4.340 0.031 0.000 0.222 340 L C 1.991 178.878 176.870 0.029 0.000 1.123 340 L CA 0.543 55.376 54.840 -0.012 0.000 0.856 340 L CB -0.624 41.446 42.059 0.019 0.000 0.985 340 L HN 0.330 nan 8.230 nan 0.000 0.456 341 I N -0.859 119.672 120.570 -0.066 0.000 2.394 341 I HA -0.174 4.015 4.170 0.031 0.000 0.251 341 I C 0.792 176.864 176.117 -0.075 0.000 1.136 341 I CA 0.992 62.226 61.300 -0.109 0.000 1.425 341 I CB 0.051 37.727 38.000 -0.541 0.000 1.079 341 I HN 0.012 nan 8.210 nan 0.000 0.425 342 I N 0.769 121.307 120.570 -0.053 0.000 2.412 342 I HA 0.276 4.464 4.170 0.031 0.000 0.296 342 I C -0.071 175.954 176.117 -0.153 0.000 0.987 342 I CA -0.537 60.736 61.300 -0.045 0.000 1.180 342 I CB 1.801 39.733 38.000 -0.114 0.000 1.340 342 I HN -0.048 nan 8.210 nan 0.000 0.455 343 K N 4.712 124.926 120.400 -0.310 0.000 2.427 343 K HA 0.667 5.005 4.320 0.031 0.000 0.252 343 K C -1.687 174.478 176.600 -0.724 0.000 0.931 343 K CA -0.564 55.378 56.287 -0.576 0.000 0.793 343 K CB 2.306 34.272 32.500 -0.891 0.000 1.211 343 K HN 0.345 nan 8.250 nan 0.000 0.426 344 V N 3.685 123.134 119.914 -0.775 0.000 2.459 344 V HA 0.450 4.589 4.120 0.031 0.000 0.295 344 V C -1.298 174.383 176.094 -0.688 0.000 1.029 344 V CA -0.630 61.307 62.300 -0.605 0.000 0.874 344 V CB 1.184 32.761 31.823 -0.411 0.000 0.985 344 V HN 0.751 nan 8.190 nan 0.000 0.438 345 W N 3.551 124.746 121.300 -0.175 0.000 2.416 345 W HA 0.748 5.423 4.660 0.026 0.000 0.294 345 W C 0.250 176.681 176.519 -0.148 0.000 0.966 345 W CA -0.206 57.053 57.345 -0.142 0.000 1.686 345 W CB 1.362 30.741 29.460 -0.136 0.000 1.612 345 W HN 0.586 nan 8.180 nan 0.000 0.420 346 S N 0.795 116.497 115.700 0.003 0.000 2.636 346 S HA 0.412 4.901 4.470 0.031 0.000 0.268 346 S C 0.195 174.751 174.600 -0.074 0.000 1.159 346 S CA -0.763 57.392 58.200 -0.075 0.000 0.815 346 S CB 1.319 64.418 63.200 -0.167 0.000 1.130 346 S HN 0.380 nan 8.310 nan 0.000 0.471 347 K N 0.412 120.754 120.400 -0.097 0.000 2.355 347 K HA 0.330 4.669 4.320 0.031 0.000 0.198 347 K C -0.080 176.471 176.600 -0.081 0.000 1.039 347 K CA -0.149 56.098 56.287 -0.067 0.000 1.075 347 K CB 0.230 32.704 32.500 -0.043 0.000 0.870 347 K HN 0.381 nan 8.250 nan 0.000 0.540 348 N N 1.226 119.849 118.700 -0.128 0.000 2.402 348 N HA 0.130 4.889 4.740 0.031 0.000 0.294 348 N C -0.850 174.599 175.510 -0.102 0.000 1.203 348 N CA -0.497 52.484 53.050 -0.115 0.000 0.838 348 N CB 1.293 39.684 38.487 -0.161 0.000 1.306 348 N HN -0.022 nan 8.380 nan 0.000 0.510 349 E N 1.363 121.524 120.200 -0.065 0.000 2.081 349 E HA 0.015 4.384 4.350 0.031 0.000 0.270 349 E C -0.345 176.221 176.600 -0.057 0.000 1.180 349 E CA 0.015 56.389 56.400 -0.044 0.000 0.926 349 E CB 0.469 30.159 29.700 -0.017 0.000 1.035 349 E HN 0.238 nan 8.360 nan 0.000 0.418 350 E N 1.187 121.340 120.200 -0.078 0.000 2.345 350 E HA 0.235 4.604 4.350 0.031 0.000 0.259 350 E C -0.435 176.151 176.600 -0.024 0.000 1.117 350 E CA -0.130 56.223 56.400 -0.078 0.000 0.913 350 E CB 1.399 31.030 29.700 -0.115 0.000 1.057 350 E HN 0.203 nan 8.360 nan 0.000 0.432 351 S N 0.837 116.545 115.700 0.014 0.000 2.503 351 S HA 0.729 5.218 4.470 0.031 0.000 0.301 351 S C -0.009 174.641 174.600 0.084 0.000 1.087 351 S CA -0.762 57.472 58.200 0.057 0.000 1.042 351 S CB 1.076 64.332 63.200 0.094 0.000 1.043 351 S HN 0.503 nan 8.310 nan 0.000 0.489 352 M N 1.774 121.424 119.600 0.084 0.000 2.603 352 M HA 0.643 5.142 4.480 0.031 0.000 0.275 352 M C -2.393 173.953 176.300 0.077 0.000 1.226 352 M CA -0.875 54.481 55.300 0.095 0.000 0.870 352 M CB 1.629 34.243 32.600 0.023 0.000 1.716 352 M HN 0.587 nan 8.290 nan 0.000 0.482 353 Y N 0.894 121.102 120.300 -0.153 0.000 2.429 353 Y HA 0.748 5.317 4.550 0.032 0.000 0.342 353 Y C -1.360 174.326 175.900 -0.356 0.000 1.004 353 Y CA -0.412 57.482 58.100 -0.343 0.000 1.075 353 Y CB 1.553 39.575 38.460 -0.730 0.000 1.214 353 Y HN 0.861 nan 8.280 nan 0.000 0.455 354 E N 3.653 123.259 120.200 -0.990 0.000 2.321 354 E HA 0.453 4.822 4.350 0.031 0.000 0.278 354 E C -1.909 174.292 176.600 -0.665 0.000 0.902 354 E CA -0.394 55.661 56.400 -0.576 0.000 0.758 354 E CB 2.340 31.926 29.700 -0.189 0.000 1.213 354 E HN 0.731 nan 8.360 nan 0.000 0.426 355 T N 1.156 115.516 114.554 -0.324 0.000 2.840 355 T HA 0.528 4.897 4.350 0.031 0.000 0.317 355 T C 0.239 174.973 174.700 0.056 0.000 1.401 355 T CA 0.660 62.660 62.100 -0.167 0.000 1.028 355 T CB 1.051 69.822 68.868 -0.163 0.000 1.317 355 T HN 0.875 nan 8.240 nan 0.000 0.495 356 G N 2.121 110.987 108.800 0.110 0.000 2.168 356 G HA2 -0.227 3.752 3.960 0.031 0.000 0.257 356 G HA3 -0.227 3.752 3.960 0.031 0.000 0.257 356 G C 0.196 175.336 174.900 0.401 0.000 0.997 356 G CA 0.629 45.897 45.100 0.280 0.000 0.708 356 G HN 1.028 nan 8.290 nan 0.000 0.520 357 T N 0.714 115.458 114.554 0.316 0.000 2.870 357 T HA 0.538 4.906 4.350 0.031 0.000 0.300 357 T C 0.696 175.471 174.700 0.125 0.000 0.989 357 T CA 0.302 62.568 62.100 0.278 0.000 1.139 357 T CB 1.337 70.355 68.868 0.251 0.000 0.920 357 T HN 0.312 nan 8.240 nan 0.000 0.537 358 I N 2.743 123.285 120.570 -0.046 0.000 2.474 358 I HA 0.523 4.712 4.170 0.031 0.000 0.294 358 I C -0.459 175.477 176.117 -0.302 0.000 1.005 358 I CA -1.076 59.996 61.300 -0.381 0.000 1.113 358 I CB 2.064 39.581 38.000 -0.804 0.000 1.289 358 I HN 0.277 nan 8.210 nan 0.000 0.436 359 V N 5.623 125.383 119.914 -0.257 0.000 2.540 359 V HA 0.430 4.569 4.120 0.031 0.000 0.302 359 V C -1.182 174.828 176.094 -0.140 0.000 1.035 359 V CA -0.246 61.980 62.300 -0.122 0.000 0.873 359 V CB 1.959 33.716 31.823 -0.111 0.000 0.992 359 V HN 0.691 nan 8.190 nan 0.000 0.428 360 D N 6.675 127.061 120.400 -0.024 0.000 2.461 360 D HA 0.448 5.107 4.640 0.031 0.000 0.240 360 D C -0.711 175.648 176.300 0.098 0.000 1.094 360 D CA -0.036 53.995 54.000 0.051 0.000 0.868 360 D CB 0.905 41.841 40.800 0.226 0.000 1.062 360 D HN 0.501 nan 8.370 nan 0.000 0.530 361 L N 3.808 125.054 121.223 0.037 0.000 2.286 361 L HA 0.510 4.869 4.340 0.031 0.000 0.265 361 L C -1.241 175.649 176.870 0.032 0.000 1.012 361 L CA -2.047 52.803 54.840 0.018 0.000 0.818 361 L CB 1.997 44.017 42.059 -0.066 0.000 1.337 361 L HN 0.112 nan 8.230 nan 0.000 0.438 362 P HA -0.137 nan 4.420 nan 0.000 0.222 362 P C 0.496 177.817 177.300 0.034 0.000 1.147 362 P CA 1.242 64.375 63.100 0.055 0.000 0.790 362 P CB -0.067 31.680 31.700 0.080 0.000 0.780 363 N N 0.135 118.843 118.700 0.013 0.000 2.322 363 N HA 0.144 4.902 4.740 0.031 0.000 0.194 363 N C 0.568 176.078 175.510 -0.001 0.000 1.126 363 N CA 0.575 53.628 53.050 0.005 0.000 0.845 363 N CB 0.090 38.572 38.487 -0.009 0.000 0.976 363 N HN 0.109 nan 8.380 nan 0.000 0.475 364 G N -0.123 108.679 108.800 0.003 0.000 2.317 364 G HA2 0.086 4.065 3.960 0.031 0.000 0.445 364 G HA3 0.086 4.065 3.960 0.031 0.000 0.445 364 G C -2.009 172.886 174.900 -0.009 0.000 1.486 364 G CA -1.052 44.048 45.100 0.000 0.000 0.991 364 G HN 0.407 nan 8.290 nan 0.000 0.660 365 R N 0.590 121.083 120.500 -0.011 0.000 2.480 365 R HA 0.829 5.188 4.340 0.031 0.000 0.306 365 R C -0.002 176.256 176.300 -0.071 0.000 0.958 365 R CA -0.809 55.266 56.100 -0.041 0.000 0.861 365 R CB 1.186 31.484 30.300 -0.002 0.000 1.171 365 R HN 1.092 nan 8.270 nan 0.000 0.445 366 R N 3.234 123.656 120.500 -0.130 0.000 2.741 366 R HA 0.118 4.477 4.340 0.031 0.000 0.276 366 R C -1.859 174.342 176.300 -0.165 0.000 1.028 366 R CA -0.740 55.294 56.100 -0.110 0.000 0.865 366 R CB 0.019 30.308 30.300 -0.018 0.000 1.268 366 R HN 0.436 nan 8.270 nan 0.000 0.475 367 Y N 0.634 120.911 120.300 -0.039 0.000 2.397 367 Y HA 0.537 5.106 4.550 0.032 0.000 0.335 367 Y C 0.978 176.854 175.900 -0.041 0.000 1.213 367 Y CA 0.308 58.389 58.100 -0.032 0.000 1.391 367 Y CB 0.786 39.241 38.460 -0.009 0.000 1.293 367 Y HN 0.508 nan 8.280 nan 0.000 0.557 368 I N 1.956 122.595 120.570 0.115 0.000 2.827 368 I HA 0.214 4.403 4.170 0.031 0.000 0.298 368 I C -1.597 174.536 176.117 0.026 0.000 1.235 368 I CA -0.869 60.450 61.300 0.031 0.000 1.021 368 I CB 2.011 39.982 38.000 -0.048 0.000 1.259 368 I HN 0.504 nan 8.210 nan 0.000 0.427 369 D N 6.975 127.374 120.400 -0.002 0.000 2.456 369 D HA 0.255 4.914 4.640 0.031 0.000 0.219 369 D C 0.954 177.240 176.300 -0.023 0.000 1.126 369 D CA -0.102 53.891 54.000 -0.012 0.000 0.890 369 D CB 0.897 41.685 40.800 -0.020 0.000 1.025 369 D HN 0.552 nan 8.370 nan 0.000 0.511 370 L N 2.814 124.025 121.223 -0.020 0.000 2.131 370 L HA -0.142 4.216 4.340 0.031 0.000 0.210 370 L C 2.286 179.169 176.870 0.021 0.000 1.092 370 L CA 0.526 55.340 54.840 -0.043 0.000 0.759 370 L CB -0.075 41.934 42.059 -0.084 0.000 0.903 370 L HN 0.310 nan 8.230 nan 0.000 0.435 371 V N 0.103 120.037 119.914 0.034 0.000 2.307 371 V HA -0.270 3.869 4.120 0.031 0.000 0.245 371 V C 2.757 178.899 176.094 0.080 0.000 1.045 371 V CA 1.825 64.158 62.300 0.056 0.000 1.024 371 V CB -0.784 31.044 31.823 0.008 0.000 0.651 371 V HN 0.476 nan 8.190 nan 0.000 0.449 372 A N -0.688 122.148 122.820 0.026 0.000 1.902 372 A HA -0.234 4.105 4.320 0.031 0.000 0.217 372 A C 2.563 180.144 177.584 -0.006 0.000 1.181 372 A CA 2.197 54.239 52.037 0.008 0.000 0.623 372 A CB -0.816 18.177 19.000 -0.012 0.000 0.818 372 A HN 0.483 nan 8.150 nan 0.000 0.443 373 S N -1.766 113.925 115.700 -0.014 0.000 2.370 373 S HA -0.230 4.259 4.470 0.031 0.000 0.226 373 S C 1.909 176.482 174.600 -0.045 0.000 1.033 373 S CA 1.800 59.972 58.200 -0.046 0.000 1.011 373 S CB -0.575 62.581 63.200 -0.073 0.000 0.852 373 S HN 0.696 nan 8.310 nan 0.000 0.457 374 Y N 2.722 122.962 120.300 -0.100 0.000 2.114 374 Y HA -0.113 4.455 4.550 0.030 0.000 0.284 374 Y C 2.176 178.020 175.900 -0.094 0.000 1.143 374 Y CA 2.227 60.265 58.100 -0.104 0.000 1.135 374 Y CB -0.793 37.610 38.460 -0.096 0.000 0.980 374 Y HN 0.296 nan 8.280 nan 0.000 0.499 375 N N 0.819 119.460 118.700 -0.097 0.000 2.104 375 N HA -0.194 4.565 4.740 0.031 0.000 0.190 375 N C 1.634 177.017 175.510 -0.213 0.000 1.024 375 N CA 1.883 54.834 53.050 -0.166 0.000 0.853 375 N CB -0.420 38.068 38.487 0.001 0.000 1.008 375 N HN 0.614 nan 8.380 nan 0.000 0.424 376 E N -0.053 120.052 120.200 -0.157 0.000 2.204 376 E HA -0.014 4.354 4.350 0.031 0.000 0.195 376 E C 0.832 177.331 176.600 -0.168 0.000 0.990 376 E CA 0.881 57.200 56.400 -0.134 0.000 0.821 376 E CB 0.069 29.710 29.700 -0.099 0.000 0.750 376 E HN 0.225 nan 8.360 nan 0.000 0.477 377 S N -0.110 115.448 115.700 -0.236 0.000 2.559 377 S HA 0.154 4.643 4.470 0.031 0.000 0.226 377 S C 0.194 174.612 174.600 -0.303 0.000 1.000 377 S CA -0.368 57.694 58.200 -0.230 0.000 0.948 377 S CB 0.344 63.426 63.200 -0.196 0.000 0.870 377 S HN 0.148 nan 8.310 nan 0.000 0.497 378 N N 0.669 119.107 118.700 -0.437 0.000 2.453 378 N HA 0.307 5.066 4.740 0.031 0.000 0.290 378 N C 0.816 176.141 175.510 -0.309 0.000 1.250 378 N CA 0.006 52.774 53.050 -0.470 0.000 0.815 378 N CB 1.752 39.671 38.487 -0.946 0.000 1.381 378 N HN 0.173 nan 8.380 nan 0.000 0.510 379 T N -1.347 113.076 114.554 -0.219 0.000 2.824 379 T HA 0.021 4.390 4.350 0.031 0.000 0.238 379 T C 1.057 175.702 174.700 -0.092 0.000 1.067 379 T CA 0.299 62.320 62.100 -0.131 0.000 1.286 379 T CB -0.495 68.315 68.868 -0.097 0.000 0.980 379 T HN 0.264 nan 8.240 nan 0.000 0.414 380 L N 3.501 124.691 121.223 -0.055 0.000 2.584 380 L HA 0.189 4.548 4.340 0.031 0.000 0.272 380 L C 0.069 176.978 176.870 0.064 0.000 1.195 380 L CA 0.051 54.888 54.840 -0.006 0.000 0.920 380 L CB -0.323 41.733 42.059 -0.006 0.000 1.173 380 L HN 0.340 nan 8.230 nan 0.000 0.489 381 Q N 3.903 123.730 119.800 0.044 0.000 2.306 381 Q HA 0.350 4.709 4.340 0.031 0.000 0.241 381 Q C -0.833 175.228 176.000 0.101 0.000 0.948 381 Q CA -0.610 55.246 55.803 0.087 0.000 0.886 381 Q CB 1.862 30.617 28.738 0.028 0.000 1.227 381 Q HN 0.614 nan 8.270 nan 0.000 0.457 382 L N 1.450 122.752 121.223 0.131 0.000 2.322 382 L HA 0.338 4.697 4.340 0.031 0.000 0.281 382 L C -0.799 176.093 176.870 0.037 0.000 1.014 382 L CA -0.136 54.729 54.840 0.041 0.000 0.815 382 L CB 1.285 43.328 42.059 -0.028 0.000 1.247 382 L HN 0.385 nan 8.230 nan 0.000 0.421 383 K N 4.627 125.039 120.400 0.021 0.000 2.248 383 K HA 0.269 4.608 4.320 0.031 0.000 0.281 383 K C -0.626 175.998 176.600 0.040 0.000 1.054 383 K CA -0.483 55.823 56.287 0.031 0.000 0.903 383 K CB 1.139 33.659 32.500 0.032 0.000 1.077 383 K HN 0.424 nan 8.250 nan 0.000 0.474 384 K N 4.572 124.997 120.400 0.042 0.000 2.267 384 K HA 0.052 4.390 4.320 0.031 0.000 0.282 384 K C -0.874 175.797 176.600 0.118 0.000 1.078 384 K CA -0.101 56.220 56.287 0.056 0.000 0.903 384 K CB 0.453 32.959 32.500 0.009 0.000 1.111 384 K HN 0.777 nan 8.250 nan 0.000 0.475 385 E N 1.449 121.750 120.200 0.169 0.000 2.401 385 E HA 0.166 4.535 4.350 0.031 0.000 0.280 385 E C -1.516 175.150 176.600 0.109 0.000 1.039 385 E CA -1.110 55.374 56.400 0.140 0.000 0.814 385 E CB 1.230 30.981 29.700 0.085 0.000 1.275 385 E HN 0.141 nan 8.360 nan 0.000 0.448 386 V N 2.480 122.372 119.914 -0.037 0.000 2.368 386 V HA 0.186 4.325 4.120 0.031 0.000 0.266 386 V C 0.964 177.091 176.094 0.056 0.000 1.045 386 V CA 0.563 62.801 62.300 -0.103 0.000 0.899 386 V CB 0.655 32.309 31.823 -0.282 0.000 1.006 386 V HN 0.947 nan 8.190 nan 0.000 0.470 387 T N 0.528 115.201 114.554 0.198 0.000 2.990 387 T HA 0.159 4.528 4.350 0.031 0.000 0.250 387 T C 0.133 175.063 174.700 0.384 0.000 1.041 387 T CA -0.172 62.089 62.100 0.267 0.000 1.010 387 T CB 0.348 69.399 68.868 0.305 0.000 1.003 387 T HN 0.728 nan 8.240 nan 0.000 0.499 388 W N 0.332 121.696 121.300 0.106 0.000 3.146 388 W HA 0.652 5.331 4.660 0.031 0.000 0.319 388 W C -2.187 174.336 176.519 0.006 0.000 1.258 388 W CA -1.304 56.085 57.345 0.074 0.000 1.189 388 W CB 0.907 30.441 29.460 0.122 0.000 1.412 388 W HN -0.328 nan 8.180 nan 0.000 0.567 389 K N 2.263 122.567 120.400 -0.161 0.000 2.450 389 K HA 0.379 4.718 4.320 0.031 0.000 0.257 389 K C -2.672 173.562 176.600 -0.609 0.000 0.953 389 K CA -1.699 54.254 56.287 -0.556 0.000 0.844 389 K CB 2.355 34.682 32.500 -0.289 0.000 1.103 389 K HN 0.017 nan 8.250 nan 0.000 0.429 390 P HA 0.109 nan 4.420 nan 0.000 0.267 390 P C 0.191 177.244 177.300 -0.411 0.000 1.205 390 P CA -0.076 62.514 63.100 -0.850 0.000 0.765 390 P CB 0.508 31.247 31.700 -1.602 0.000 0.828 391 M N 2.309 121.677 119.600 -0.386 0.000 2.393 391 M HA 0.283 4.782 4.480 0.031 0.000 0.270 391 M C 0.012 176.007 176.300 -0.509 0.000 1.127 391 M CA 0.295 55.304 55.300 -0.485 0.000 1.104 391 M CB 0.163 32.416 32.600 -0.579 0.000 1.523 391 M HN 0.131 nan 8.290 nan 0.000 0.546 392 F N 2.006 121.884 119.950 -0.119 0.000 2.605 392 F HA 0.298 4.844 4.527 0.031 0.000 0.352 392 F C -0.684 175.257 175.800 0.236 0.000 1.236 392 F CA -0.505 57.506 58.000 0.019 0.000 1.267 392 F CB -0.614 38.347 39.000 -0.064 0.000 1.632 392 F HN 0.100 nan 8.300 nan 0.000 0.639 393 Y N -2.402 117.988 120.300 0.150 0.000 2.565 393 Y HA 0.363 4.933 4.550 0.032 0.000 0.330 393 Y C -0.154 175.750 175.900 0.006 0.000 1.150 393 Y CA -1.428 56.747 58.100 0.125 0.000 1.055 393 Y CB 0.711 39.128 38.460 -0.072 0.000 1.337 393 Y HN 0.143 nan 8.280 nan 0.000 0.457 394 H N 1.458 120.612 119.070 0.139 0.000 2.388 394 H HA 0.421 4.996 4.556 0.031 0.000 0.304 394 H C -0.495 174.857 175.328 0.039 0.000 1.049 394 H CA 1.361 57.418 56.048 0.016 0.000 1.371 394 H CB 1.144 30.961 29.762 0.092 0.000 1.436 394 H HN 0.377 nan 8.280 nan 0.000 0.544 395 V N 1.457 121.525 119.914 0.257 0.000 2.932 395 V HA 0.268 4.407 4.120 0.031 0.000 0.307 395 V C -0.699 175.371 176.094 -0.040 0.000 1.147 395 V CA -0.651 61.709 62.300 0.100 0.000 0.951 395 V CB 3.087 34.913 31.823 0.004 0.000 1.031 395 V HN 0.083 nan 8.190 nan 0.000 0.426 396 I N 4.043 124.538 120.570 -0.124 0.000 2.382 396 I HA 0.454 4.642 4.170 0.031 0.000 0.286 396 I C -0.304 175.759 176.117 -0.090 0.000 1.002 396 I CA -0.610 60.567 61.300 -0.204 0.000 1.135 396 I CB 1.276 39.060 38.000 -0.361 0.000 1.288 396 I HN 0.633 nan 8.210 nan 0.000 0.448 397 H N 6.568 125.771 119.070 0.222 0.000 2.615 397 H HA 0.252 4.827 4.556 0.031 0.000 0.363 397 H C -2.189 173.235 175.328 0.160 0.000 1.148 397 H CA -1.866 54.299 56.048 0.195 0.000 1.401 397 H CB 0.510 30.418 29.762 0.243 0.000 1.461 397 H HN 0.295 nan 8.280 nan 0.000 0.588 398 P HA -0.020 nan 4.420 nan 0.000 0.271 398 P C 0.566 178.015 177.300 0.247 0.000 1.216 398 P CA -0.034 63.205 63.100 0.230 0.000 0.771 398 P CB 0.683 32.500 31.700 0.194 0.000 0.864 399 T N 4.066 118.788 114.554 0.279 0.000 2.685 399 T HA -0.113 4.256 4.350 0.031 0.000 0.268 399 T C -0.709 174.158 174.700 0.279 0.000 1.034 399 T CA 1.994 64.266 62.100 0.286 0.000 1.149 399 T CB -1.892 67.154 68.868 0.296 0.000 0.860 399 T HN 0.544 nan 8.240 nan 0.000 0.449 400 P HA 0.085 nan 4.420 nan 0.000 0.226 400 P C 1.118 178.452 177.300 0.056 0.000 1.153 400 P CA 0.870 64.084 63.100 0.190 0.000 0.777 400 P CB -0.078 31.709 31.700 0.145 0.000 0.794 401 S N -0.774 114.961 115.700 0.059 0.000 2.528 401 S HA 0.011 4.500 4.470 0.031 0.000 0.219 401 S C 1.955 176.502 174.600 -0.089 0.000 0.985 401 S CA 0.102 58.290 58.200 -0.020 0.000 0.914 401 S CB -0.734 62.478 63.200 0.020 0.000 0.776 401 S HN -0.027 nan 8.310 nan 0.000 0.526 402 V N 2.965 122.845 119.914 -0.055 0.000 2.255 402 V HA -0.135 4.004 4.120 0.031 0.000 0.247 402 V C -0.599 175.267 176.094 -0.381 0.000 1.051 402 V CA 1.868 64.102 62.300 -0.110 0.000 1.018 402 V CB -1.667 30.165 31.823 0.015 0.000 0.641 402 V HN 0.313 nan 8.190 nan 0.000 0.445 403 P HA -0.195 nan 4.420 nan 0.000 0.214 403 P C 1.747 178.584 177.300 -0.772 0.000 1.163 403 P CA 2.262 64.612 63.100 -1.250 0.000 0.889 403 P CB -0.215 30.601 31.700 -1.473 0.000 0.790 404 A N -0.896 121.630 122.820 -0.490 0.000 1.883 404 A HA -0.201 4.138 4.320 0.031 0.000 0.217 404 A C 2.183 179.632 177.584 -0.225 0.000 1.186 404 A CA 1.693 53.547 52.037 -0.305 0.000 0.624 404 A CB -1.723 17.152 19.000 -0.207 0.000 0.822 404 A HN 0.158 nan 8.150 nan 0.000 0.444 405 L N -0.088 121.023 121.223 -0.187 0.000 1.994 405 L HA -0.109 4.249 4.340 0.031 0.000 0.208 405 L C 2.416 179.269 176.870 -0.027 0.000 1.071 405 L CA 2.090 56.882 54.840 -0.079 0.000 0.745 405 L CB -0.591 41.443 42.059 -0.042 0.000 0.892 405 L HN 0.154 nan 8.230 nan 0.000 0.431 406 V N -0.214 119.638 119.914 -0.103 0.000 2.343 406 V HA -0.283 3.856 4.120 0.031 0.000 0.247 406 V C 2.583 178.573 176.094 -0.174 0.000 1.051 406 V CA 2.006 64.246 62.300 -0.100 0.000 1.036 406 V CB -0.722 30.981 31.823 -0.199 0.000 0.654 406 V HN 0.453 nan 8.190 nan 0.000 0.451 407 K N 0.182 120.366 120.400 -0.359 0.000 2.147 407 K HA -0.115 4.224 4.320 0.031 0.000 0.205 407 K C 2.202 178.781 176.600 -0.035 0.000 1.049 407 K CA 1.473 57.610 56.287 -0.250 0.000 0.936 407 K CB -0.300 32.024 32.500 -0.293 0.000 0.722 407 K HN 0.500 nan 8.250 nan 0.000 0.446 408 A N 1.340 124.129 122.820 -0.052 0.000 1.935 408 A HA -0.068 4.271 4.320 0.031 0.000 0.214 408 A C 1.637 179.240 177.584 0.031 0.000 1.178 408 A CA 1.071 53.102 52.037 -0.010 0.000 0.640 408 A CB 0.096 19.078 19.000 -0.031 0.000 0.825 408 A HN 0.134 nan 8.150 nan 0.000 0.447 409 K N -0.820 119.629 120.400 0.081 0.000 2.391 409 K HA 0.381 4.720 4.320 0.031 0.000 0.197 409 K C 0.592 177.323 176.600 0.219 0.000 1.087 409 K CA 0.405 56.775 56.287 0.138 0.000 1.012 409 K CB 0.472 33.046 32.500 0.125 0.000 0.925 409 K HN 0.345 nan 8.250 nan 0.000 0.547 410 A N 1.683 124.624 122.820 0.201 0.000 2.371 410 A HA 0.563 4.902 4.320 0.031 0.000 0.257 410 A C 0.614 178.240 177.584 0.069 0.000 1.089 410 A CA 0.632 52.742 52.037 0.122 0.000 0.794 410 A CB 0.004 19.073 19.000 0.115 0.000 1.029 410 A HN 0.358 nan 8.150 nan 0.000 0.488 411 G N -0.812 107.974 108.800 -0.023 0.000 2.662 411 G HA2 0.464 4.443 3.960 0.031 0.000 0.686 411 G HA3 0.464 4.443 3.960 0.031 0.000 0.686 411 G C 0.021 174.921 174.900 0.000 0.000 1.271 411 G CA -0.244 44.827 45.100 -0.048 0.000 0.816 411 G HN 2.272 nan 8.290 nan 0.000 0.608 412 A N -0.198 122.572 122.820 -0.084 0.000 2.498 412 A HA 0.708 5.047 4.320 0.031 0.000 0.239 412 A C 2.055 179.587 177.584 -0.087 0.000 1.068 412 A CA 2.136 54.118 52.037 -0.093 0.000 0.766 412 A CB 0.096 19.002 19.000 -0.157 0.000 1.003 412 A HN 2.988 nan 8.150 nan 0.000 0.497 413 G N 1.334 110.069 108.800 -0.109 0.000 2.179 413 G HA2 -0.233 3.746 3.960 0.031 0.000 0.260 413 G HA3 -0.233 3.746 3.960 0.031 0.000 0.260 413 G C 0.326 175.114 174.900 -0.187 0.000 0.977 413 G CA 0.470 45.488 45.100 -0.135 0.000 0.641 413 G HN 0.771 nan 8.290 nan 0.000 0.533 414 N N 0.270 118.882 118.700 -0.147 0.000 2.389 414 N HA 0.398 5.157 4.740 0.031 0.000 0.260 414 N C 1.170 176.505 175.510 -0.291 0.000 1.191 414 N CA 0.169 53.125 53.050 -0.156 0.000 0.885 414 N CB 0.325 38.816 38.487 0.007 0.000 1.162 414 N HN 0.493 nan 8.380 nan 0.000 0.512 415 L N -0.493 120.432 121.223 -0.497 0.000 2.719 415 L HA 0.482 4.841 4.340 0.031 0.000 0.182 415 L C 0.049 176.600 176.870 -0.531 0.000 1.940 415 L CA -0.519 53.970 54.840 -0.584 0.000 2.839 415 L CB 0.200 41.951 42.059 -0.514 0.000 2.949 415 L HN 0.148 nan 8.230 nan 0.000 0.669 416 H N 0.000 118.955 119.070 -0.191 0.000 2.539 416 H HA 0.000 4.575 4.556 0.032 0.000 0.296 416 H CA 0.000 55.975 56.048 -0.121 0.000 1.023 416 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 416 H HN 0.000 nan 8.280 nan 0.000 0.496