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 2cuk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTRTLP GKALDRLRER GLEVEVHRGL FLPKAELLKR VEGAVGLIPT DATA SEQUENCE VEDRIDAEVM DRAKGLKVIA CYSVGVDHVD LEAARERGIR VTHTPGVLTE DATA SEQUENCE ATADLTLALL LAVARRVVEG AAYARDGLWK AWHPELLLGL DLQGLTLGLV DATA SEQUENCE GMGRIGQAVA KRALAFGMRV VYHARTPKPL PYPFLSLEEL LKEADVVSLH DATA SEQUENCE TPLTPETHRL LNRERLFAMK RGAILLNTAR GALVDTEALV EALRGHLFGA DATA SEQUENCE GLDVTDPEPL PPGHPLYALP NAVITPHIGS AGRTTRERMA EVAVENLLAV DATA SEQUENCE LEGREPPNPV V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 R N 1.375 121.880 120.500 0.007 0.000 2.750 2 R HA 0.911 5.251 4.340 -0.000 0.000 0.281 2 R C -2.034 174.271 176.300 0.009 0.000 0.972 2 R CA -0.636 55.469 56.100 0.008 0.000 0.912 2 R CB 2.220 32.524 30.300 0.008 0.000 1.187 2 R HN 0.584 nan 8.270 nan 0.000 0.464 3 V N 4.839 124.759 119.914 0.010 0.000 2.540 3 V HA 0.404 4.524 4.120 -0.000 0.000 0.302 3 V C -0.914 175.186 176.094 0.011 0.000 1.035 3 V CA -0.908 61.399 62.300 0.011 0.000 0.873 3 V CB 1.709 33.539 31.823 0.012 0.000 0.992 3 V HN 0.622 nan 8.190 nan 0.000 0.428 4 L N 6.456 127.686 121.223 0.013 0.000 2.282 4 L HA 0.693 5.033 4.340 -0.000 0.000 0.288 4 L C -0.561 176.317 176.870 0.014 0.000 1.033 4 L CA 0.106 54.954 54.840 0.014 0.000 0.807 4 L CB 1.675 43.741 42.059 0.011 0.000 1.209 4 L HN 0.436 nan 8.230 nan 0.000 0.423 5 V N 4.361 124.282 119.914 0.011 0.000 2.378 5 V HA 0.246 4.366 4.120 -0.000 0.000 0.288 5 V C 1.225 177.327 176.094 0.013 0.000 1.016 5 V CA 0.116 62.413 62.300 -0.004 0.000 0.840 5 V CB 1.117 32.922 31.823 -0.030 0.000 0.994 5 V HN 0.929 nan 8.190 nan 0.000 0.431 6 T N 1.880 116.442 114.554 0.013 0.000 3.007 6 T HA 0.068 4.418 4.350 -0.000 0.000 0.270 6 T C 0.795 175.542 174.700 0.079 0.000 1.107 6 T CA 0.715 62.838 62.100 0.039 0.000 1.118 6 T CB 0.135 69.016 68.868 0.023 0.000 0.889 6 T HN 0.460 nan 8.240 nan 0.000 0.506 7 R N 1.221 121.719 120.500 -0.004 0.000 2.739 7 R HA 0.402 4.742 4.340 -0.000 0.000 0.271 7 R C -0.621 175.615 176.300 -0.106 0.000 1.010 7 R CA -0.463 55.613 56.100 -0.039 0.000 0.897 7 R CB 1.033 31.287 30.300 -0.076 0.000 1.236 7 R HN 0.408 nan 8.270 nan 0.000 0.466 8 T N -0.212 114.278 114.554 -0.108 0.000 2.870 8 T HA 0.456 4.806 4.350 -0.000 0.000 0.300 8 T C 0.584 175.189 174.700 -0.158 0.000 0.989 8 T CA -0.424 61.607 62.100 -0.115 0.000 1.139 8 T CB 0.288 69.100 68.868 -0.094 0.000 0.920 8 T HN 0.296 nan 8.240 nan 0.000 0.537 9 L N 4.509 125.629 121.223 -0.173 0.000 2.334 9 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 9 L C -1.637 175.180 176.870 -0.088 0.000 1.013 9 L CA -2.462 52.252 54.840 -0.209 0.000 0.816 9 L CB 1.480 43.353 42.059 -0.310 0.000 1.278 9 L HN 0.577 nan 8.230 nan 0.000 0.431 10 P HA 0.377 nan 4.420 nan 0.000 0.274 10 P C 0.069 177.376 177.300 0.012 0.000 1.237 10 P CA 0.215 63.315 63.100 -0.001 0.000 0.793 10 P CB 1.238 32.954 31.700 0.026 0.000 0.977 11 G N 1.545 110.350 108.800 0.009 0.000 2.698 11 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.225 11 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.225 11 G C -0.224 174.679 174.900 0.005 0.000 1.345 11 G CA -0.130 44.978 45.100 0.013 0.000 0.871 11 G HN 0.589 nan 8.290 nan 0.000 0.540 12 K N 0.306 120.712 120.400 0.009 0.000 2.478 12 K HA 0.535 4.855 4.320 -0.000 0.000 0.205 12 K C 2.132 178.737 176.600 0.009 0.000 1.033 12 K CA 0.533 56.823 56.287 0.005 0.000 1.091 12 K CB 0.826 33.329 32.500 0.004 0.000 0.844 12 K HN 0.776 nan 8.250 nan 0.000 0.507 13 A N 1.526 124.356 122.820 0.016 0.000 1.917 13 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 13 A C 1.973 179.566 177.584 0.016 0.000 1.182 13 A CA 1.373 53.424 52.037 0.023 0.000 0.633 13 A CB -0.562 18.463 19.000 0.042 0.000 0.819 13 A HN 0.288 nan 8.150 nan 0.000 0.448 14 L N -0.523 120.704 121.223 0.007 0.000 2.265 14 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 14 L C 1.723 178.595 176.870 0.003 0.000 1.117 14 L CA 1.111 55.952 54.840 0.002 0.000 0.782 14 L CB -0.688 41.364 42.059 -0.011 0.000 0.914 14 L HN 0.338 nan 8.230 nan 0.000 0.441 15 D N 0.006 120.408 120.400 0.003 0.000 2.218 15 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 15 D C 2.185 178.488 176.300 0.006 0.000 0.976 15 D CA 0.820 54.822 54.000 0.003 0.000 0.853 15 D CB -0.078 40.724 40.800 0.003 0.000 0.939 15 D HN 0.272 nan 8.370 nan 0.000 0.481 16 R N 0.453 120.959 120.500 0.009 0.000 2.120 16 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 16 R C 2.306 178.612 176.300 0.010 0.000 1.123 16 R CA 0.680 56.786 56.100 0.010 0.000 0.975 16 R CB -0.128 30.180 30.300 0.013 0.000 0.866 16 R HN 0.190 nan 8.270 nan 0.000 0.446 17 L N -0.125 121.104 121.223 0.010 0.000 2.072 17 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 17 L C 2.638 179.513 176.870 0.007 0.000 1.079 17 L CA 1.245 56.091 54.840 0.010 0.000 0.752 17 L CB -0.397 41.668 42.059 0.010 0.000 0.906 17 L HN 0.189 nan 8.230 nan 0.000 0.436 18 R N 0.329 120.832 120.500 0.005 0.000 2.081 18 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 18 R C 2.060 178.362 176.300 0.004 0.000 1.131 18 R CA 1.344 57.446 56.100 0.004 0.000 0.960 18 R CB -0.318 29.983 30.300 0.002 0.000 0.856 18 R HN 0.452 nan 8.270 nan 0.000 0.436 19 E N 0.187 120.389 120.200 0.005 0.000 2.265 19 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 19 E C 1.554 178.158 176.600 0.005 0.000 0.996 19 E CA 0.583 56.986 56.400 0.005 0.000 0.832 19 E CB 0.122 29.825 29.700 0.005 0.000 0.756 19 E HN 0.116 nan 8.360 nan 0.000 0.491 20 R N -0.393 120.110 120.500 0.006 0.000 2.320 20 R HA 0.068 4.408 4.340 -0.000 0.000 0.211 20 R C 1.108 177.412 176.300 0.006 0.000 0.931 20 R CA 0.694 56.798 56.100 0.006 0.000 1.071 20 R CB 0.393 30.698 30.300 0.008 0.000 1.025 20 R HN 0.323 nan 8.270 nan 0.000 0.495 21 G N 0.806 109.609 108.800 0.005 0.000 2.176 21 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 21 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 21 G C 0.108 175.011 174.900 0.005 0.000 0.979 21 G CA -0.129 44.974 45.100 0.005 0.000 0.641 21 G HN 0.250 nan 8.290 nan 0.000 0.530 22 L N 0.858 122.084 121.223 0.006 0.000 2.349 22 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 22 L C 0.861 177.735 176.870 0.006 0.000 1.115 22 L CA -0.493 54.351 54.840 0.006 0.000 0.820 22 L CB 1.206 43.270 42.059 0.008 0.000 1.135 22 L HN 0.277 nan 8.230 nan 0.000 0.445 23 E N 2.299 122.502 120.200 0.006 0.000 2.259 23 E HA 0.300 4.650 4.350 -0.000 0.000 0.281 23 E C -1.382 175.222 176.600 0.006 0.000 1.037 23 E CA -0.567 55.836 56.400 0.006 0.000 0.854 23 E CB 1.290 30.993 29.700 0.006 0.000 1.051 23 E HN 0.298 nan 8.360 nan 0.000 0.409 24 V N 5.191 125.108 119.914 0.005 0.000 2.334 24 V HA 0.203 4.323 4.120 -0.000 0.000 0.281 24 V C -0.151 175.946 176.094 0.005 0.000 1.016 24 V CA -0.625 61.678 62.300 0.004 0.000 0.832 24 V CB 1.250 33.073 31.823 0.001 0.000 0.999 24 V HN 0.704 nan 8.190 nan 0.000 0.439 25 E N 4.093 124.299 120.200 0.010 0.000 2.146 25 E HA 0.568 4.918 4.350 -0.000 0.000 0.282 25 E C -1.385 175.228 176.600 0.022 0.000 0.989 25 E CA -0.402 56.008 56.400 0.017 0.000 0.799 25 E CB 1.622 31.335 29.700 0.022 0.000 1.088 25 E HN 0.518 nan 8.360 nan 0.000 0.397 26 V N 4.445 124.372 119.914 0.021 0.000 2.448 26 V HA 0.151 4.271 4.120 -0.000 0.000 0.295 26 V C -0.418 175.707 176.094 0.052 0.000 1.025 26 V CA -0.916 61.397 62.300 0.022 0.000 0.859 26 V CB 1.201 33.015 31.823 -0.015 0.000 0.988 26 V HN 0.700 nan 8.190 nan 0.000 0.431 27 H N 4.530 123.583 119.070 -0.029 0.000 2.690 27 H HA 0.312 4.868 4.556 -0.000 0.000 0.314 27 H C 1.249 176.558 175.328 -0.032 0.000 1.069 27 H CA -0.186 55.849 56.048 -0.021 0.000 1.436 27 H CB 0.871 30.625 29.762 -0.013 0.000 1.462 27 H HN 0.668 nan 8.280 nan 0.000 0.511 28 R N 2.964 123.147 120.500 -0.529 0.000 2.300 28 R HA 0.227 4.567 4.340 -0.000 0.000 0.199 28 R C 0.724 176.772 176.300 -0.419 0.000 0.920 28 R CA 0.224 56.103 56.100 -0.368 0.000 1.046 28 R CB 0.306 30.470 30.300 -0.227 0.000 0.984 28 R HN 0.507 nan 8.270 nan 0.000 0.493 29 G N 0.721 109.052 108.800 -0.782 0.000 2.634 29 G HA2 0.191 4.151 3.960 -0.000 0.000 0.255 29 G HA3 0.191 4.151 3.960 -0.000 0.000 0.255 29 G C 0.206 175.032 174.900 -0.124 0.000 1.205 29 G CA -0.667 44.248 45.100 -0.308 0.000 0.884 29 G HN 0.165 nan 8.290 nan 0.000 0.549 30 L N -1.030 120.117 121.223 -0.128 0.000 2.375 30 L HA 0.476 4.816 4.340 -0.000 0.000 0.215 30 L C -0.171 176.421 176.870 -0.463 0.000 1.108 30 L CA 0.500 55.143 54.840 -0.328 0.000 0.830 30 L CB -0.206 41.571 42.059 -0.469 0.000 0.959 30 L HN 0.318 nan 8.230 nan 0.000 0.457 31 F N -0.653 119.354 119.950 0.096 0.000 2.563 31 F HA 0.556 5.083 4.527 -0.000 0.000 0.316 31 F C -0.582 175.310 175.800 0.154 0.000 1.076 31 F CA -1.037 57.020 58.000 0.094 0.000 0.921 31 F CB 1.670 40.708 39.000 0.062 0.000 1.209 31 F HN -0.381 nan 8.300 nan 0.000 0.462 32 L N 5.072 126.442 121.223 0.245 0.000 2.442 32 L HA 0.638 4.978 4.340 -0.000 0.000 0.261 32 L C -2.668 174.209 176.870 0.012 0.000 1.000 32 L CA -2.048 52.788 54.840 -0.006 0.000 0.882 32 L CB 0.757 42.717 42.059 -0.165 0.000 1.207 32 L HN 0.267 nan 8.230 nan 0.000 0.443 33 P HA 0.101 nan 4.420 nan 0.000 0.267 33 P C 0.465 177.755 177.300 -0.018 0.000 1.200 33 P CA -0.039 63.062 63.100 0.001 0.000 0.772 33 P CB 0.733 32.432 31.700 -0.001 0.000 0.855 34 K N 2.396 122.792 120.400 -0.007 0.000 2.074 34 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 34 K C 1.764 178.356 176.600 -0.013 0.000 1.048 34 K CA 1.819 58.102 56.287 -0.006 0.000 0.926 34 K CB -0.515 31.986 32.500 0.001 0.000 0.713 34 K HN 0.522 nan 8.250 nan 0.000 0.444 35 A N 0.859 123.671 122.820 -0.013 0.000 1.972 35 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 35 A C 1.950 179.522 177.584 -0.019 0.000 1.169 35 A CA 1.684 53.714 52.037 -0.012 0.000 0.635 35 A CB -0.424 18.571 19.000 -0.009 0.000 0.810 35 A HN 0.532 nan 8.150 nan 0.000 0.446 36 E N -0.748 119.434 120.200 -0.031 0.000 2.107 36 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 36 E C 1.877 178.437 176.600 -0.066 0.000 0.982 36 E CA 0.939 57.310 56.400 -0.048 0.000 0.809 36 E CB -0.123 29.533 29.700 -0.074 0.000 0.756 36 E HN 0.458 nan 8.360 nan 0.000 0.459 37 L N 1.041 122.223 121.223 -0.068 0.000 2.017 37 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 37 L C 2.064 178.915 176.870 -0.030 0.000 1.073 37 L CA 1.594 56.399 54.840 -0.059 0.000 0.745 37 L CB -0.536 41.499 42.059 -0.039 0.000 0.894 37 L HN 0.202 nan 8.230 nan 0.000 0.432 38 L N -0.416 120.795 121.223 -0.020 0.000 2.042 38 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 38 L C 2.679 179.543 176.870 -0.010 0.000 1.076 38 L CA 1.941 56.775 54.840 -0.011 0.000 0.749 38 L CB -0.767 41.288 42.059 -0.007 0.000 0.893 38 L HN 0.372 nan 8.230 nan 0.000 0.432 39 K N 0.529 120.921 120.400 -0.013 0.000 2.002 39 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 39 K C 2.315 178.910 176.600 -0.007 0.000 1.048 39 K CA 1.405 57.687 56.287 -0.008 0.000 0.930 39 K CB 0.003 32.499 32.500 -0.007 0.000 0.714 39 K HN 0.175 nan 8.250 nan 0.000 0.438 40 R N 0.065 120.557 120.500 -0.014 0.000 2.115 40 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 40 R C 2.233 178.530 176.300 -0.005 0.000 1.111 40 R CA 0.959 57.053 56.100 -0.009 0.000 0.976 40 R CB -0.200 30.087 30.300 -0.021 0.000 0.870 40 R HN 0.102 nan 8.270 nan 0.000 0.445 41 V N 1.477 121.386 119.914 -0.008 0.000 3.041 41 V HA -0.083 4.037 4.120 -0.000 0.000 0.260 41 V C 0.712 176.807 176.094 0.001 0.000 1.105 41 V CA 0.597 62.896 62.300 -0.002 0.000 1.125 41 V CB -0.288 31.534 31.823 -0.002 0.000 0.730 41 V HN 0.252 nan 8.190 nan 0.000 0.479 42 E N -0.250 119.950 120.200 -0.000 0.000 2.480 42 E HA 0.262 4.612 4.350 -0.000 0.000 0.258 42 E C 1.239 177.840 176.600 0.003 0.000 0.984 42 E CA 0.729 57.129 56.400 0.001 0.000 0.930 42 E CB 0.131 29.831 29.700 0.001 0.000 0.936 42 E HN 0.516 nan 8.360 nan 0.000 0.466 43 G N 2.728 111.530 108.800 0.003 0.000 2.205 43 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 43 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 43 G C 0.280 175.183 174.900 0.005 0.000 0.980 43 G CA 0.091 45.193 45.100 0.004 0.000 0.632 43 G HN 0.866 nan 8.290 nan 0.000 0.533 44 A N -0.244 122.579 122.820 0.005 0.000 2.440 44 A HA 0.703 5.023 4.320 -0.000 0.000 0.251 44 A C 1.404 178.993 177.584 0.007 0.000 1.089 44 A CA 0.716 52.758 52.037 0.007 0.000 0.779 44 A CB 1.449 20.454 19.000 0.008 0.000 1.022 44 A HN 1.296 nan 8.150 nan 0.000 0.492 45 V N 2.548 122.467 119.914 0.008 0.000 3.174 45 V HA 0.353 4.473 4.120 -0.000 0.000 0.254 45 V C 1.037 177.137 176.094 0.011 0.000 1.120 45 V CA 1.639 63.944 62.300 0.008 0.000 1.114 45 V CB -0.150 31.677 31.823 0.008 0.000 0.756 45 V HN 1.101 nan 8.190 nan 0.000 0.467 46 G N -0.138 108.670 108.800 0.013 0.000 2.612 46 G HA2 0.609 4.569 3.960 -0.000 0.000 0.298 46 G HA3 0.609 4.569 3.960 -0.000 0.000 0.298 46 G C -2.136 172.775 174.900 0.019 0.000 1.336 46 G CA -0.508 44.602 45.100 0.017 0.000 0.953 46 G HN 0.178 nan 8.290 nan 0.000 0.482 47 L N 0.927 122.165 121.223 0.025 0.000 2.436 47 L HA 0.730 5.070 4.340 -0.000 0.000 0.268 47 L C -1.209 175.688 176.870 0.044 0.000 0.974 47 L CA -0.699 54.159 54.840 0.029 0.000 0.826 47 L CB 1.924 44.000 42.059 0.027 0.000 1.291 47 L HN 0.469 nan 8.230 nan 0.000 0.406 48 I N 7.499 128.096 120.570 0.046 0.000 2.464 48 I HA 0.419 4.589 4.170 -0.000 0.000 0.277 48 I C -2.354 173.805 176.117 0.070 0.000 1.040 48 I CA -1.365 59.975 61.300 0.067 0.000 1.153 48 I CB 1.595 39.624 38.000 0.048 0.000 1.274 48 I HN 0.475 nan 8.210 nan 0.000 0.469 49 P HA 0.437 nan 4.420 nan 0.000 0.286 49 P C -0.626 176.774 177.300 0.167 0.000 1.292 49 P CA -0.276 62.902 63.100 0.129 0.000 0.842 49 P CB 2.065 33.867 31.700 0.170 0.000 1.207 50 T N -3.981 110.635 114.554 0.103 0.000 2.910 50 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 50 T C 1.257 175.822 174.700 -0.226 0.000 1.050 50 T CA -0.430 61.694 62.100 0.040 0.000 1.011 50 T CB 0.455 69.334 68.868 0.018 0.000 1.195 50 T HN 0.229 nan 8.240 nan 0.000 0.540 51 V N -1.125 118.560 119.914 -0.382 0.000 3.241 51 V HA 0.050 4.170 4.120 -0.000 0.000 0.269 51 V C 1.755 177.627 176.094 -0.369 0.000 1.151 51 V CA 1.118 62.979 62.300 -0.731 0.000 1.158 51 V CB -1.122 30.490 31.823 -0.351 0.000 0.764 51 V HN 0.817 nan 8.190 nan 0.000 0.508 52 E N 0.765 120.861 120.200 -0.173 0.000 2.435 52 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 52 E C -0.074 176.530 176.600 0.006 0.000 1.029 52 E CA 0.282 56.656 56.400 -0.045 0.000 0.865 52 E CB 0.068 29.763 29.700 -0.009 0.000 0.833 52 E HN 0.749 nan 8.360 nan 0.000 0.510 53 D N 1.378 121.780 120.400 0.003 0.000 2.233 53 D HA 0.130 4.770 4.640 -0.000 0.000 0.240 53 D C 0.061 176.466 176.300 0.175 0.000 1.074 53 D CA -0.470 53.580 54.000 0.083 0.000 0.838 53 D CB 1.407 42.260 40.800 0.088 0.000 1.124 53 D HN -0.179 nan 8.370 nan 0.000 0.475 54 R N 3.023 123.598 120.500 0.126 0.000 2.220 54 R HA 0.156 4.496 4.340 -0.000 0.000 0.340 54 R C -0.700 175.654 176.300 0.091 0.000 1.076 54 R CA -0.325 55.851 56.100 0.127 0.000 0.920 54 R CB -0.224 30.125 30.300 0.082 0.000 1.062 54 R HN 0.282 nan 8.270 nan 0.000 0.469 55 I N 5.730 126.351 120.570 0.086 0.000 2.268 55 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 55 I C -0.139 175.982 176.117 0.005 0.000 1.125 55 I CA -0.691 60.629 61.300 0.033 0.000 1.236 55 I CB -0.562 37.445 38.000 0.012 0.000 1.469 55 I HN 0.665 nan 8.210 nan 0.000 0.512 56 D N 4.011 124.418 120.400 0.012 0.000 2.529 56 D HA 0.460 5.100 4.640 -0.000 0.000 0.273 56 D C 1.228 177.528 176.300 -0.001 0.000 1.197 56 D CA -0.613 53.389 54.000 0.004 0.000 1.070 56 D CB 0.785 41.590 40.800 0.010 0.000 1.134 56 D HN 0.217 nan 8.370 nan 0.000 0.590 57 A N -0.743 122.076 122.820 -0.002 0.000 1.940 57 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 57 A C 1.982 179.565 177.584 -0.001 0.000 1.176 57 A CA 2.074 54.109 52.037 -0.003 0.000 0.631 57 A CB -1.122 17.877 19.000 -0.003 0.000 0.814 57 A HN 0.776 nan 8.150 nan 0.000 0.446 58 E N -0.158 120.042 120.200 0.001 0.000 2.077 58 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 58 E C 1.820 178.421 176.600 0.001 0.000 0.989 58 E CA 1.498 57.898 56.400 0.001 0.000 0.800 58 E CB -0.166 29.536 29.700 0.002 0.000 0.746 58 E HN 0.321 nan 8.360 nan 0.000 0.452 59 V N 1.091 121.007 119.914 0.003 0.000 2.295 59 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 59 V C 2.490 178.585 176.094 0.002 0.000 1.049 59 V CA 2.149 64.451 62.300 0.003 0.000 1.024 59 V CB -0.489 31.338 31.823 0.008 0.000 0.648 59 V HN 0.385 nan 8.190 nan 0.000 0.447 60 M N -0.377 119.223 119.600 0.000 0.000 2.080 60 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 60 M C 2.041 178.340 176.300 -0.001 0.000 1.068 60 M CA 2.002 57.302 55.300 -0.001 0.000 1.109 60 M CB -0.662 31.936 32.600 -0.004 0.000 1.342 60 M HN 0.319 nan 8.290 nan 0.000 0.405 61 D N -0.200 120.200 120.400 -0.001 0.000 2.117 61 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 61 D C 2.175 178.475 176.300 -0.000 0.000 0.987 61 D CA 1.014 55.013 54.000 -0.001 0.000 0.829 61 D CB -0.290 40.509 40.800 -0.001 0.000 0.961 61 D HN 0.182 nan 8.370 nan 0.000 0.460 62 R N 0.913 121.413 120.500 -0.000 0.000 2.096 62 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 62 R C 2.203 178.503 176.300 0.000 0.000 1.127 62 R CA 0.860 56.960 56.100 -0.000 0.000 0.968 62 R CB -0.969 29.331 30.300 -0.001 0.000 0.861 62 R HN 0.130 nan 8.270 nan 0.000 0.440 63 A N 1.375 124.195 122.820 0.001 0.000 1.903 63 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 63 A C 1.163 178.748 177.584 0.002 0.000 1.191 63 A CA 1.827 53.865 52.037 0.002 0.000 0.638 63 A CB -0.376 18.625 19.000 0.002 0.000 0.823 63 A HN 0.446 nan 8.150 nan 0.000 0.451 64 K N -2.578 117.823 120.400 0.001 0.000 3.162 64 K HA -0.154 4.166 4.320 -0.000 0.000 0.268 64 K C 0.425 177.027 176.600 0.002 0.000 1.062 64 K CA 0.823 57.111 56.287 0.001 0.000 0.769 64 K CB -1.895 30.606 32.500 0.001 0.000 1.274 64 K HN 1.878 nan 8.250 nan 0.000 0.478 65 G N 0.068 108.870 108.800 0.002 0.000 2.665 65 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.220 65 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.220 65 G C -0.664 174.238 174.900 0.004 0.000 1.002 65 G CA -0.203 44.898 45.100 0.003 0.000 0.893 65 G HN 0.265 nan 8.290 nan 0.000 0.586 66 L N 1.263 122.488 121.223 0.003 0.000 2.313 66 L HA 0.633 4.973 4.340 -0.000 0.000 0.282 66 L C 1.204 178.077 176.870 0.004 0.000 1.092 66 L CA 0.254 55.096 54.840 0.004 0.000 0.831 66 L CB 0.648 42.709 42.059 0.004 0.000 1.159 66 L HN 0.159 nan 8.230 nan 0.000 0.442 67 K N 3.398 123.801 120.400 0.006 0.000 2.335 67 K HA 0.268 4.588 4.320 -0.000 0.000 0.195 67 K C -0.527 176.077 176.600 0.006 0.000 1.058 67 K CA 0.241 56.532 56.287 0.005 0.000 0.988 67 K CB 0.851 33.354 32.500 0.007 0.000 0.880 67 K HN 0.429 nan 8.250 nan 0.000 0.513 68 V N 1.155 121.075 119.914 0.010 0.000 2.969 68 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 68 V C -1.978 174.126 176.094 0.017 0.000 1.192 68 V CA -0.842 61.466 62.300 0.012 0.000 0.962 68 V CB 1.995 33.828 31.823 0.017 0.000 1.045 68 V HN 0.033 nan 8.190 nan 0.000 0.428 69 I N 6.246 126.826 120.570 0.016 0.000 2.428 69 I HA 0.571 4.741 4.170 -0.000 0.000 0.279 69 I C 0.480 176.621 176.117 0.039 0.000 1.040 69 I CA -0.464 60.850 61.300 0.023 0.000 1.171 69 I CB 1.617 39.620 38.000 0.005 0.000 1.312 69 I HN 0.755 nan 8.210 nan 0.000 0.470 70 A N 5.864 128.719 122.820 0.058 0.000 2.527 70 A HA 0.345 4.665 4.320 -0.000 0.000 0.313 70 A C 0.126 177.783 177.584 0.121 0.000 1.410 70 A CA -0.303 51.783 52.037 0.082 0.000 1.060 70 A CB -0.323 18.724 19.000 0.078 0.000 1.137 70 A HN 0.757 nan 8.150 nan 0.000 0.542 71 C N 1.767 121.147 119.300 0.133 0.000 2.648 71 C HA 0.057 4.517 4.460 -0.000 0.000 0.419 71 C C 0.698 175.815 174.990 0.211 0.000 1.352 71 C CA 0.273 59.404 59.018 0.187 0.000 1.816 71 C CB -1.237 26.615 27.740 0.187 0.000 2.598 71 C HN 0.747 nan 8.230 nan 0.000 0.598 72 Y N 4.404 124.759 120.300 0.092 0.000 2.767 72 Y HA 0.433 4.983 4.550 -0.000 0.000 0.354 72 Y C 0.642 176.572 175.900 0.051 0.000 1.292 72 Y CA 0.221 58.353 58.100 0.052 0.000 1.749 72 Y CB -0.730 37.748 38.460 0.029 0.000 1.841 72 Y HN 0.914 nan 8.280 nan 0.000 0.454 73 S N 0.054 115.736 115.700 -0.029 0.000 2.686 73 S HA 0.131 4.601 4.470 -0.000 0.000 0.273 73 S C -0.599 174.023 174.600 0.036 0.000 1.060 73 S CA -0.366 57.816 58.200 -0.029 0.000 0.845 73 S CB 0.598 63.849 63.200 0.086 0.000 1.086 73 S HN 0.222 nan 8.310 nan 0.000 0.461 74 V N 1.048 120.979 119.914 0.028 0.000 2.500 74 V HA 0.376 4.496 4.120 -0.000 0.000 0.243 74 V C 1.290 177.521 176.094 0.229 0.000 1.039 74 V CA 1.895 64.237 62.300 0.070 0.000 1.053 74 V CB -0.541 31.285 31.823 0.004 0.000 0.695 74 V HN 1.283 nan 8.190 nan 0.000 0.463 75 G N -0.455 108.446 108.800 0.169 0.000 2.503 75 G HA2 0.410 4.369 3.960 -0.000 0.000 0.257 75 G HA3 0.410 4.369 3.960 -0.000 0.000 0.257 75 G C 0.075 175.101 174.900 0.210 0.000 1.214 75 G CA 0.491 45.697 45.100 0.177 0.000 0.839 75 G HN 1.102 nan 8.290 nan 0.000 0.559 76 V N -0.936 119.053 119.914 0.125 0.000 3.172 76 V HA 0.205 4.325 4.120 -0.000 0.000 0.343 76 V C 0.855 176.906 176.094 -0.071 0.000 1.429 76 V CA 0.476 62.768 62.300 -0.014 0.000 1.149 76 V CB 0.410 32.176 31.823 -0.096 0.000 1.106 76 V HN 0.605 nan 8.190 nan 0.000 0.526 77 D N 1.143 121.587 120.400 0.074 0.000 2.378 77 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 77 D C 1.347 177.692 176.300 0.075 0.000 1.012 77 D CA 1.438 55.471 54.000 0.056 0.000 0.905 77 D CB -0.823 40.028 40.800 0.085 0.000 0.895 77 D HN 0.865 nan 8.370 nan 0.000 0.532 78 H N -2.091 117.001 119.070 0.036 0.000 2.539 78 H HA 0.450 5.006 4.556 -0.000 0.000 0.269 78 H C -0.254 175.091 175.328 0.028 0.000 0.980 78 H CA -0.582 55.488 56.048 0.036 0.000 1.152 78 H CB 0.104 29.893 29.762 0.045 0.000 1.407 78 H HN -0.059 nan 8.280 nan 0.000 0.564 79 V N 1.485 121.207 119.914 -0.320 0.000 2.495 79 V HA 0.060 4.180 4.120 -0.000 0.000 0.298 79 V C -0.253 175.772 176.094 -0.114 0.000 1.031 79 V CA -1.079 61.079 62.300 -0.237 0.000 0.871 79 V CB 1.862 33.496 31.823 -0.315 0.000 0.988 79 V HN 0.365 nan 8.190 nan 0.000 0.432 80 D N 4.362 124.722 120.400 -0.066 0.000 2.435 80 D HA 0.180 4.820 4.640 -0.000 0.000 0.230 80 D C 1.147 177.420 176.300 -0.046 0.000 1.215 80 D CA 0.042 54.018 54.000 -0.041 0.000 0.947 80 D CB 0.832 41.618 40.800 -0.023 0.000 1.048 80 D HN 0.486 nan 8.370 nan 0.000 0.512 81 L N 2.520 123.711 121.223 -0.052 0.000 2.012 81 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 81 L C 2.260 179.108 176.870 -0.035 0.000 1.073 81 L CA 0.913 55.722 54.840 -0.051 0.000 0.748 81 L CB -0.270 41.756 42.059 -0.055 0.000 0.891 81 L HN 0.308 nan 8.230 nan 0.000 0.431 82 E N 0.378 120.562 120.200 -0.027 0.000 2.077 82 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 82 E C 2.321 178.911 176.600 -0.017 0.000 0.989 82 E CA 1.427 57.816 56.400 -0.019 0.000 0.800 82 E CB -0.300 29.391 29.700 -0.014 0.000 0.746 82 E HN 0.485 nan 8.360 nan 0.000 0.452 83 A N 1.446 124.255 122.820 -0.018 0.000 1.908 83 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 83 A C 2.411 179.985 177.584 -0.015 0.000 1.181 83 A CA 2.219 54.247 52.037 -0.014 0.000 0.627 83 A CB -0.550 18.441 19.000 -0.014 0.000 0.818 83 A HN 0.276 nan 8.150 nan 0.000 0.445 84 A N -0.654 122.153 122.820 -0.021 0.000 1.929 84 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 84 A C 2.232 179.805 177.584 -0.018 0.000 1.176 84 A CA 1.480 53.505 52.037 -0.020 0.000 0.628 84 A CB -0.473 18.510 19.000 -0.028 0.000 0.816 84 A HN 0.539 nan 8.150 nan 0.000 0.444 85 R N 0.599 121.087 120.500 -0.020 0.000 2.083 85 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 85 R C 1.980 178.272 176.300 -0.012 0.000 1.137 85 R CA 1.927 58.017 56.100 -0.017 0.000 0.951 85 R CB -0.305 29.984 30.300 -0.018 0.000 0.851 85 R HN 0.800 nan 8.270 nan 0.000 0.434 86 E N -0.489 119.704 120.200 -0.011 0.000 2.511 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 86 E C 1.193 177.789 176.600 -0.007 0.000 1.066 86 E CA 0.473 56.868 56.400 -0.008 0.000 0.871 86 E CB 0.137 29.833 29.700 -0.007 0.000 0.863 86 E HN 0.319 nan 8.360 nan 0.000 0.520 87 R N -0.151 120.345 120.500 -0.007 0.000 2.397 87 R HA 0.165 4.505 4.340 -0.000 0.000 0.241 87 R C 0.787 177.084 176.300 -0.005 0.000 0.914 87 R CA 0.384 56.480 56.100 -0.006 0.000 1.071 87 R CB 0.959 31.256 30.300 -0.006 0.000 1.116 87 R HN 0.301 nan 8.270 nan 0.000 0.524 88 G N 1.871 110.668 108.800 -0.006 0.000 2.147 88 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 88 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 88 G C 0.070 174.967 174.900 -0.005 0.000 1.005 88 G CA -0.072 45.025 45.100 -0.005 0.000 0.713 88 G HN 0.231 nan 8.290 nan 0.000 0.515 89 I N 1.201 121.766 120.570 -0.007 0.000 2.331 89 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 89 I C 0.686 176.797 176.117 -0.010 0.000 0.998 89 I CA -1.103 60.193 61.300 -0.007 0.000 1.267 89 I CB 0.897 38.892 38.000 -0.007 0.000 1.386 89 I HN -0.074 nan 8.210 nan 0.000 0.476 90 R N 5.147 125.644 120.500 -0.006 0.000 2.490 90 R HA 0.510 4.850 4.340 -0.000 0.000 0.280 90 R C -0.734 175.560 176.300 -0.010 0.000 1.077 90 R CA -0.598 55.498 56.100 -0.007 0.000 1.065 90 R CB 1.027 31.327 30.300 0.001 0.000 1.003 90 R HN 0.326 nan 8.270 nan 0.000 0.470 91 V N 1.945 121.846 119.914 -0.021 0.000 2.531 91 V HA 0.475 4.595 4.120 -0.000 0.000 0.301 91 V C 0.284 176.362 176.094 -0.027 0.000 1.034 91 V CA -0.704 61.579 62.300 -0.029 0.000 0.865 91 V CB 1.932 33.720 31.823 -0.059 0.000 0.995 91 V HN 1.008 nan 8.190 nan 0.000 0.424 92 T N 0.796 115.357 114.554 0.011 0.000 2.888 92 T HA 0.853 5.203 4.350 -0.000 0.000 0.288 92 T C -0.614 174.176 174.700 0.149 0.000 1.063 92 T CA -0.610 61.529 62.100 0.065 0.000 1.010 92 T CB 2.285 71.206 68.868 0.088 0.000 1.214 92 T HN 0.999 nan 8.240 nan 0.000 0.533 93 H N -1.866 117.214 119.070 0.017 0.000 3.161 93 H HA 0.727 5.283 4.556 -0.000 0.000 0.285 93 H C -0.861 174.469 175.328 0.003 0.000 1.588 93 H CA -0.979 55.080 56.048 0.018 0.000 1.218 93 H CB 1.251 31.023 29.762 0.017 0.000 1.841 93 H HN 0.743 nan 8.280 nan 0.000 0.623 94 T N -0.155 114.318 114.554 -0.136 0.000 3.390 94 T HA 0.367 4.717 4.350 -0.000 0.000 0.351 94 T C -2.875 171.627 174.700 -0.329 0.000 1.759 94 T CA -1.627 60.341 62.100 -0.221 0.000 1.561 94 T CB 0.388 69.154 68.868 -0.169 0.000 1.011 94 T HN 0.398 nan 8.240 nan 0.000 0.689 95 P HA 0.471 nan 4.420 nan 0.000 0.281 95 P C 1.151 178.340 177.300 -0.184 0.000 1.249 95 P CA 0.529 63.410 63.100 -0.364 0.000 0.810 95 P CB 1.266 32.699 31.700 -0.445 0.000 1.008 96 G N 0.990 109.718 108.800 -0.121 0.000 2.779 96 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.230 96 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.230 96 G C 1.165 176.022 174.900 -0.071 0.000 1.243 96 G CA 0.480 45.533 45.100 -0.079 0.000 0.769 96 G HN 0.508 nan 8.290 nan 0.000 0.516 97 V N 1.785 121.648 119.914 -0.085 0.000 2.380 97 V HA -0.092 4.027 4.120 -0.000 0.000 0.251 97 V C 2.400 178.454 176.094 -0.068 0.000 1.063 97 V CA 3.310 65.565 62.300 -0.074 0.000 1.055 97 V CB -0.214 31.555 31.823 -0.090 0.000 0.657 97 V HN 1.159 nan 8.190 nan 0.000 0.455 98 L N -2.324 118.853 121.223 -0.077 0.000 2.667 98 L HA 0.365 4.705 4.340 -0.000 0.000 0.232 98 L C 1.855 178.704 176.870 -0.036 0.000 1.138 98 L CA 1.020 55.825 54.840 -0.059 0.000 0.921 98 L CB -1.317 40.696 42.059 -0.076 0.000 1.180 98 L HN -0.003 nan 8.230 nan 0.000 0.487 99 T N 0.021 114.552 114.554 -0.038 0.000 2.622 99 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 99 T C 1.707 176.394 174.700 -0.022 0.000 1.047 99 T CA 2.085 64.168 62.100 -0.029 0.000 1.159 99 T CB -0.079 68.768 68.868 -0.035 0.000 0.863 99 T HN 0.427 nan 8.240 nan 0.000 0.422 100 E N 1.245 121.433 120.200 -0.020 0.000 2.077 100 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 100 E C 2.586 179.184 176.600 -0.003 0.000 0.989 100 E CA 1.166 57.559 56.400 -0.011 0.000 0.800 100 E CB -0.585 29.110 29.700 -0.009 0.000 0.746 100 E HN 0.509 nan 8.360 nan 0.000 0.452 101 A N 1.048 123.865 122.820 -0.004 0.000 1.908 101 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 101 A C 2.468 180.059 177.584 0.013 0.000 1.181 101 A CA 2.192 54.232 52.037 0.004 0.000 0.627 101 A CB -0.945 18.054 19.000 -0.001 0.000 0.818 101 A HN 0.254 nan 8.150 nan 0.000 0.445 102 T N 0.238 114.800 114.554 0.013 0.000 2.821 102 T HA 0.030 4.380 4.350 -0.000 0.000 0.267 102 T C 2.184 176.904 174.700 0.033 0.000 1.046 102 T CA 1.416 63.535 62.100 0.032 0.000 1.139 102 T CB -0.396 68.497 68.868 0.041 0.000 0.871 102 T HN 0.594 nan 8.240 nan 0.000 0.454 103 A N 2.014 124.841 122.820 0.012 0.000 1.898 103 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 103 A C 2.110 179.700 177.584 0.011 0.000 1.181 103 A CA 1.606 53.643 52.037 0.000 0.000 0.620 103 A CB -0.603 18.384 19.000 -0.023 0.000 0.819 103 A HN 0.319 nan 8.150 nan 0.000 0.442 104 D N -0.162 120.247 120.400 0.015 0.000 2.117 104 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 104 D C 1.864 178.174 176.300 0.017 0.000 0.987 104 D CA 0.830 54.842 54.000 0.021 0.000 0.829 104 D CB -0.345 40.468 40.800 0.023 0.000 0.961 104 D HN 0.285 nan 8.370 nan 0.000 0.460 105 L N 1.052 122.286 121.223 0.019 0.000 2.093 105 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 105 L C 1.886 178.761 176.870 0.008 0.000 1.085 105 L CA 1.518 56.369 54.840 0.017 0.000 0.755 105 L CB -0.967 41.109 42.059 0.027 0.000 0.904 105 L HN 0.037 nan 8.230 nan 0.000 0.435 106 T N 0.562 115.128 114.554 0.019 0.000 2.720 106 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 106 T C 2.016 176.703 174.700 -0.021 0.000 1.037 106 T CA 0.933 63.044 62.100 0.019 0.000 1.144 106 T CB -0.070 68.846 68.868 0.081 0.000 0.864 106 T HN 0.155 nan 8.240 nan 0.000 0.444 107 L N 0.821 122.024 121.223 -0.034 0.000 2.093 107 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 107 L C 2.945 179.755 176.870 -0.101 0.000 1.085 107 L CA 1.476 56.258 54.840 -0.096 0.000 0.755 107 L CB -1.564 40.447 42.059 -0.080 0.000 0.904 107 L HN 0.260 nan 8.230 nan 0.000 0.435 108 A N -0.104 122.689 122.820 -0.045 0.000 1.902 108 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 108 A C 2.334 179.894 177.584 -0.040 0.000 1.181 108 A CA 1.300 53.318 52.037 -0.032 0.000 0.623 108 A CB -0.543 18.454 19.000 -0.004 0.000 0.818 108 A HN 0.374 nan 8.150 nan 0.000 0.443 109 L N -1.097 120.104 121.223 -0.037 0.000 2.056 109 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 109 L C 2.552 179.392 176.870 -0.050 0.000 1.078 109 L CA 1.092 55.911 54.840 -0.035 0.000 0.749 109 L CB -0.502 41.537 42.059 -0.032 0.000 0.901 109 L HN 0.487 nan 8.230 nan 0.000 0.433 110 L N 0.012 121.188 121.223 -0.079 0.000 2.012 110 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 110 L C 2.283 179.082 176.870 -0.118 0.000 1.073 110 L CA 1.853 56.629 54.840 -0.107 0.000 0.748 110 L CB -0.505 41.459 42.059 -0.158 0.000 0.891 110 L HN 0.104 nan 8.230 nan 0.000 0.431 111 L N -0.694 120.443 121.223 -0.144 0.000 2.093 111 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 111 L C 2.663 179.501 176.870 -0.054 0.000 1.085 111 L CA 1.036 55.802 54.840 -0.124 0.000 0.755 111 L CB -0.895 41.087 42.059 -0.128 0.000 0.904 111 L HN 0.386 nan 8.230 nan 0.000 0.435 112 A N -0.359 122.439 122.820 -0.036 0.000 1.902 112 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 112 A C 2.309 179.899 177.584 0.010 0.000 1.181 112 A CA 1.800 53.830 52.037 -0.011 0.000 0.623 112 A CB -0.681 18.315 19.000 -0.008 0.000 0.818 112 A HN 0.191 nan 8.150 nan 0.000 0.443 113 V N -0.400 119.526 119.914 0.019 0.000 2.302 113 V HA -0.135 3.985 4.120 -0.000 0.000 0.243 113 V C 3.057 179.266 176.094 0.190 0.000 1.036 113 V CA 1.712 64.062 62.300 0.083 0.000 1.020 113 V CB -1.272 30.596 31.823 0.076 0.000 0.657 113 V HN 0.583 nan 8.190 nan 0.000 0.453 114 A N -0.087 122.776 122.820 0.072 0.000 1.940 114 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 114 A C 2.063 179.652 177.584 0.009 0.000 1.176 114 A CA 1.585 53.598 52.037 -0.041 0.000 0.631 114 A CB -0.299 18.602 19.000 -0.166 0.000 0.814 114 A HN 0.427 nan 8.150 nan 0.000 0.446 115 R N -1.181 119.329 120.500 0.017 0.000 2.507 115 R HA 0.211 4.551 4.340 -0.000 0.000 0.298 115 R C -0.325 175.985 176.300 0.017 0.000 0.999 115 R CA -0.062 56.045 56.100 0.012 0.000 1.082 115 R CB -0.302 29.991 30.300 -0.013 0.000 1.246 115 R HN 0.618 nan 8.270 nan 0.000 0.553 116 R N 0.017 120.546 120.500 0.049 0.000 3.251 116 R HA -0.145 4.195 4.340 -0.000 0.000 0.249 116 R C 0.879 177.164 176.300 -0.025 0.000 0.949 116 R CA 0.346 56.452 56.100 0.009 0.000 0.645 116 R CB -2.313 27.979 30.300 -0.013 0.000 1.065 116 R HN -0.024 nan 8.270 nan 0.000 0.452 117 V N -0.580 119.325 119.914 -0.015 0.000 2.323 117 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 117 V C 2.228 178.312 176.094 -0.017 0.000 1.041 117 V CA 1.972 64.259 62.300 -0.022 0.000 1.025 117 V CB -0.114 31.702 31.823 -0.012 0.000 0.656 117 V HN 0.396 nan 8.190 nan 0.000 0.451 118 V N 0.076 119.987 119.914 -0.005 0.000 2.343 118 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 118 V C 2.457 178.554 176.094 0.005 0.000 1.051 118 V CA 2.319 64.621 62.300 0.004 0.000 1.036 118 V CB -0.565 31.265 31.823 0.012 0.000 0.654 118 V HN 0.654 nan 8.190 nan 0.000 0.451 119 E N 0.319 120.516 120.200 -0.005 0.000 2.077 119 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 119 E C 2.276 178.878 176.600 0.003 0.000 0.989 119 E CA 1.374 57.772 56.400 -0.003 0.000 0.800 119 E CB -0.396 29.286 29.700 -0.031 0.000 0.746 119 E HN 0.587 nan 8.360 nan 0.000 0.452 120 G N 0.607 109.383 108.800 -0.040 0.000 2.402 120 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 120 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 120 G C 1.642 176.536 174.900 -0.010 0.000 1.162 120 G CA 0.844 45.901 45.100 -0.072 0.000 0.777 120 G HN 0.400 nan 8.290 nan 0.000 0.539 121 A N 1.143 123.959 122.820 -0.008 0.000 1.933 121 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 121 A C 2.786 180.398 177.584 0.047 0.000 1.175 121 A CA 2.185 54.228 52.037 0.010 0.000 0.628 121 A CB -0.694 18.311 19.000 0.009 0.000 0.814 121 A HN 0.737 nan 8.150 nan 0.000 0.444 122 A N -1.569 121.284 122.820 0.055 0.000 1.930 122 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 122 A C 2.109 179.749 177.584 0.094 0.000 1.175 122 A CA 1.557 53.631 52.037 0.063 0.000 0.627 122 A CB -0.807 18.225 19.000 0.053 0.000 0.815 122 A HN 0.706 nan 8.150 nan 0.000 0.443 123 Y N 0.690 120.978 120.300 -0.020 0.000 2.128 123 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 123 Y C 2.637 178.560 175.900 0.037 0.000 1.154 123 Y CA 1.646 59.740 58.100 -0.010 0.000 1.149 123 Y CB -0.427 37.999 38.460 -0.056 0.000 0.976 123 Y HN 0.312 nan 8.280 nan 0.000 0.505 124 A N 0.357 123.277 122.820 0.167 0.000 1.873 124 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 124 A C 2.363 180.027 177.584 0.134 0.000 1.186 124 A CA 1.593 53.744 52.037 0.189 0.000 0.616 124 A CB -0.817 18.272 19.000 0.148 0.000 0.823 124 A HN 0.524 nan 8.150 nan 0.000 0.442 125 R N -0.262 120.290 120.500 0.087 0.000 2.105 125 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 125 R C 0.524 176.842 176.300 0.031 0.000 1.135 125 R CA 1.753 57.890 56.100 0.061 0.000 0.967 125 R CB -0.252 30.076 30.300 0.047 0.000 0.861 125 R HN 0.392 nan 8.270 nan 0.000 0.442 126 D N -0.942 119.460 120.400 0.003 0.000 2.349 126 D HA 0.076 4.715 4.640 -0.000 0.000 0.224 126 D C 0.837 177.106 176.300 -0.051 0.000 1.029 126 D CA 1.038 55.023 54.000 -0.025 0.000 0.879 126 D CB 0.415 41.193 40.800 -0.036 0.000 0.906 126 D HN 0.519 nan 8.370 nan 0.000 0.528 127 G N 0.829 109.604 108.800 -0.041 0.000 2.147 127 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 127 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 127 G C 0.888 175.718 174.900 -0.118 0.000 1.005 127 G CA 0.254 45.328 45.100 -0.044 0.000 0.713 127 G HN 0.428 nan 8.290 nan 0.000 0.515 128 L N -1.624 119.426 121.223 -0.287 0.000 2.567 128 L HA 0.269 4.608 4.340 -0.000 0.000 0.225 128 L C 1.481 178.049 176.870 -0.503 0.000 1.119 128 L CA -0.388 54.152 54.840 -0.499 0.000 0.871 128 L CB 0.074 41.619 42.059 -0.858 0.000 1.036 128 L HN 0.344 nan 8.230 nan 0.000 0.459 129 W N 2.736 123.754 121.300 -0.470 0.000 2.585 129 W HA 0.141 4.801 4.660 -0.000 0.000 0.337 129 W C 0.793 177.323 176.519 0.018 0.000 1.226 129 W CA -0.637 56.679 57.345 -0.049 0.000 1.463 129 W CB 0.395 29.911 29.460 0.093 0.000 1.458 129 W HN -0.110 nan 8.180 nan 0.000 0.458 130 K N 3.865 124.408 120.400 0.238 0.000 2.399 130 K HA 0.439 4.759 4.320 -0.000 0.000 0.196 130 K C 0.171 176.809 176.600 0.062 0.000 1.117 130 K CA 0.520 56.839 56.287 0.052 0.000 0.965 130 K CB 0.594 33.134 32.500 0.066 0.000 0.983 130 K HN 0.315 nan 8.250 nan 0.000 0.531 131 A N 0.050 123.026 122.820 0.261 0.000 2.566 131 A HA 0.427 4.747 4.320 -0.000 0.000 0.290 131 A C -2.095 175.785 177.584 0.495 0.000 1.071 131 A CA -0.873 51.343 52.037 0.299 0.000 0.658 131 A CB 0.117 19.258 19.000 0.235 0.000 1.285 131 A HN 0.190 nan 8.150 nan 0.000 0.427 132 W N 1.740 123.214 121.300 0.291 0.000 2.261 132 W HA 0.633 5.293 4.660 -0.000 0.000 0.323 132 W C -0.194 176.466 176.519 0.235 0.000 1.243 132 W CA 0.842 58.348 57.345 0.268 0.000 1.210 132 W CB 0.523 30.096 29.460 0.189 0.000 1.149 132 W HN 0.776 nan 8.180 nan 0.000 0.562 133 H N 6.184 124.880 119.070 -0.625 0.000 2.974 133 H HA 0.213 4.769 4.556 -0.000 0.000 0.366 133 H C -1.999 172.691 175.328 -1.063 0.000 1.155 133 H CA -1.594 54.120 56.048 -0.556 0.000 1.186 133 H CB 2.503 32.132 29.762 -0.222 0.000 1.799 133 H HN 0.172 nan 8.280 nan 0.000 0.541 134 P HA -0.088 nan 4.420 nan 0.000 0.219 134 P C 0.241 177.395 177.300 -0.244 0.000 1.146 134 P CA 1.330 64.085 63.100 -0.574 0.000 0.808 134 P CB 0.376 31.908 31.700 -0.280 0.000 0.779 135 E N -1.599 118.633 120.200 0.053 0.000 2.501 135 E HA 0.105 4.455 4.350 -0.000 0.000 0.201 135 E C 0.020 176.578 176.600 -0.070 0.000 1.016 135 E CA -0.474 55.947 56.400 0.036 0.000 0.920 135 E CB 0.040 29.802 29.700 0.104 0.000 1.023 135 E HN 0.100 nan 8.360 nan 0.000 0.474 136 L N 1.283 122.415 121.223 -0.152 0.000 2.360 136 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 136 L C 0.245 176.949 176.870 -0.276 0.000 1.121 136 L CA 0.303 54.988 54.840 -0.257 0.000 0.845 136 L CB 0.077 41.953 42.059 -0.305 0.000 1.143 136 L HN 0.188 nan 8.230 nan 0.000 0.452 137 L N 5.183 126.242 121.223 -0.273 0.000 3.781 137 L HA -0.271 4.069 4.340 -0.000 0.000 0.426 137 L C -0.050 176.744 176.870 -0.125 0.000 1.197 137 L CA 0.125 54.831 54.840 -0.223 0.000 0.907 137 L CB -1.634 40.245 42.059 -0.300 0.000 1.812 137 L HN 0.541 nan 8.230 nan 0.000 0.956 138 L N 0.229 121.399 121.223 -0.088 0.000 2.499 138 L HA 0.242 4.582 4.340 -0.000 0.000 0.273 138 L C 1.367 178.261 176.870 0.040 0.000 1.195 138 L CA 0.865 55.685 54.840 -0.034 0.000 0.882 138 L CB 0.329 42.375 42.059 -0.021 0.000 1.133 138 L HN 0.313 nan 8.230 nan 0.000 0.483 139 G N 3.669 112.490 108.800 0.035 0.000 3.217 139 G HA2 0.663 4.623 3.960 -0.000 0.000 0.213 139 G HA3 0.663 4.623 3.960 -0.000 0.000 0.213 139 G C -0.937 173.918 174.900 -0.074 0.000 1.294 139 G CA -0.848 44.299 45.100 0.079 0.000 0.987 139 G HN 0.363 nan 8.290 nan 0.000 0.584 140 L N 1.271 122.341 121.223 -0.254 0.000 2.296 140 L HA 0.335 4.675 4.340 -0.000 0.000 0.286 140 L C -0.739 176.017 176.870 -0.191 0.000 1.023 140 L CA -0.785 53.853 54.840 -0.336 0.000 0.812 140 L CB 1.671 43.340 42.059 -0.650 0.000 1.223 140 L HN 0.370 nan 8.230 nan 0.000 0.421 141 D N 3.681 124.004 120.400 -0.128 0.000 2.351 141 D HA 0.136 4.776 4.640 -0.000 0.000 0.251 141 D C 0.939 177.191 176.300 -0.080 0.000 1.137 141 D CA -0.046 53.912 54.000 -0.070 0.000 0.879 141 D CB 2.320 43.096 40.800 -0.040 0.000 1.181 141 D HN 0.466 nan 8.370 nan 0.000 0.448 142 L N 1.476 122.671 121.223 -0.047 0.000 2.375 142 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 142 L C 0.647 177.516 176.870 -0.003 0.000 1.108 142 L CA 0.296 55.110 54.840 -0.042 0.000 0.830 142 L CB -0.089 41.952 42.059 -0.030 0.000 0.959 142 L HN 0.174 nan 8.230 nan 0.000 0.457 143 Q N 0.744 120.554 119.800 0.018 0.000 2.262 143 Q HA 0.209 4.549 4.340 -0.000 0.000 0.298 143 Q C 1.191 177.194 176.000 0.006 0.000 1.083 143 Q CA 1.212 57.029 55.803 0.024 0.000 0.962 143 Q CB -0.006 28.745 28.738 0.022 0.000 1.104 143 Q HN 0.384 nan 8.270 nan 0.000 0.376 144 G N 1.195 110.003 108.800 0.012 0.000 2.225 144 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 144 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 144 G C -0.185 174.712 174.900 -0.006 0.000 0.988 144 G CA -0.099 45.004 45.100 0.005 0.000 0.625 144 G HN 0.425 nan 8.290 nan 0.000 0.527 145 L N 1.728 122.940 121.223 -0.019 0.000 2.467 145 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 145 L C 1.041 177.894 176.870 -0.028 0.000 1.205 145 L CA 0.646 55.464 54.840 -0.036 0.000 0.828 145 L CB 0.853 42.872 42.059 -0.066 0.000 1.101 145 L HN 0.120 nan 8.230 nan 0.000 0.479 146 T N 3.679 118.215 114.554 -0.031 0.000 2.744 146 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 146 T C -0.463 174.215 174.700 -0.036 0.000 0.957 146 T CA -0.330 61.755 62.100 -0.024 0.000 1.002 146 T CB 0.650 69.509 68.868 -0.015 0.000 0.919 146 T HN 0.335 nan 8.240 nan 0.000 0.468 147 L N 4.028 125.228 121.223 -0.038 0.000 2.264 147 L HA 0.737 5.077 4.340 -0.000 0.000 0.289 147 L C 0.250 177.102 176.870 -0.031 0.000 1.044 147 L CA -0.079 54.734 54.840 -0.044 0.000 0.807 147 L CB 0.640 42.663 42.059 -0.059 0.000 1.192 147 L HN 0.658 nan 8.230 nan 0.000 0.425 148 G N 6.539 115.330 108.800 -0.015 0.000 2.437 148 G HA2 0.534 4.494 3.960 -0.000 0.000 0.315 148 G HA3 0.534 4.494 3.960 -0.000 0.000 0.315 148 G C -0.986 173.940 174.900 0.043 0.000 1.210 148 G CA -0.605 44.501 45.100 0.011 0.000 0.943 148 G HN 0.619 nan 8.290 nan 0.000 0.471 149 L N 2.531 123.809 121.223 0.092 0.000 2.276 149 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 149 L C -0.104 176.877 176.870 0.185 0.000 1.061 149 L CA -0.963 53.972 54.840 0.157 0.000 0.807 149 L CB 1.903 44.046 42.059 0.140 0.000 1.177 149 L HN 0.138 nan 8.230 nan 0.000 0.429 150 V N 3.218 123.226 119.914 0.157 0.000 2.284 150 V HA 0.648 4.768 4.120 -0.000 0.000 0.260 150 V C 0.608 176.802 176.094 0.167 0.000 1.084 150 V CA -0.161 62.231 62.300 0.154 0.000 0.894 150 V CB 0.081 31.953 31.823 0.082 0.000 1.119 150 V HN 1.036 nan 8.190 nan 0.000 0.484 151 G N 5.095 114.005 108.800 0.185 0.000 2.770 151 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 151 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 151 G C -0.810 174.181 174.900 0.152 0.000 1.180 151 G CA -0.790 44.404 45.100 0.156 0.000 0.767 151 G HN 0.338 nan 8.290 nan 0.000 0.646 152 M N 2.446 122.101 119.600 0.091 0.000 3.402 152 M HA 0.309 4.789 4.480 -0.000 0.000 0.372 152 M C 1.089 177.364 176.300 -0.043 0.000 1.610 152 M CA -0.048 55.239 55.300 -0.022 0.000 0.650 152 M CB 0.266 32.765 32.600 -0.168 0.000 1.421 152 M HN 1.048 nan 8.290 nan 0.000 0.493 153 G N 0.785 109.577 108.800 -0.013 0.000 2.485 153 G HA2 0.260 4.220 3.960 -0.000 0.000 0.260 153 G HA3 0.260 4.220 3.960 -0.000 0.000 0.260 153 G C 0.926 175.796 174.900 -0.051 0.000 1.459 153 G CA -0.293 44.797 45.100 -0.016 0.000 1.060 153 G HN 0.508 nan 8.290 nan 0.000 0.546 154 R N -1.034 119.443 120.500 -0.039 0.000 2.092 154 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 154 R C 2.515 178.767 176.300 -0.080 0.000 1.119 154 R CA 0.951 57.020 56.100 -0.051 0.000 0.970 154 R CB -0.365 29.914 30.300 -0.035 0.000 0.864 154 R HN 0.455 nan 8.270 nan 0.000 0.440 155 I N 0.364 120.881 120.570 -0.088 0.000 2.252 155 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 155 I C 2.603 178.528 176.117 -0.319 0.000 1.102 155 I CA 1.433 62.650 61.300 -0.139 0.000 1.385 155 I CB -0.766 37.196 38.000 -0.064 0.000 1.064 155 I HN 0.289 nan 8.210 nan 0.000 0.414 156 G N 0.241 108.804 108.800 -0.395 0.000 2.446 156 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 156 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 156 G C 1.565 176.289 174.900 -0.293 0.000 1.168 156 G CA 0.530 45.319 45.100 -0.518 0.000 0.771 156 G HN 0.424 nan 8.290 nan 0.000 0.551 157 Q N 0.142 119.838 119.800 -0.174 0.000 2.119 157 Q HA 0.043 4.383 4.340 -0.000 0.000 0.201 157 Q C 2.992 178.949 176.000 -0.071 0.000 0.972 157 Q CA 1.086 56.835 55.803 -0.089 0.000 0.847 157 Q CB -0.231 28.480 28.738 -0.046 0.000 0.903 157 Q HN 0.494 nan 8.270 nan 0.000 0.433 158 A N 0.413 123.178 122.820 -0.092 0.000 1.930 158 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 158 A C 2.324 179.869 177.584 -0.065 0.000 1.175 158 A CA 1.125 53.126 52.037 -0.060 0.000 0.627 158 A CB -0.551 18.415 19.000 -0.058 0.000 0.815 158 A HN 0.196 nan 8.150 nan 0.000 0.443 159 V N -0.101 119.737 119.914 -0.127 0.000 2.358 159 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 159 V C 3.052 179.093 176.094 -0.089 0.000 1.047 159 V CA 1.838 64.074 62.300 -0.107 0.000 1.035 159 V CB -1.219 30.504 31.823 -0.166 0.000 0.658 159 V HN 0.604 nan 8.190 nan 0.000 0.452 160 A N -0.212 122.524 122.820 -0.140 0.000 1.908 160 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 160 A C 2.358 179.909 177.584 -0.054 0.000 1.181 160 A CA 2.258 54.184 52.037 -0.185 0.000 0.627 160 A CB -0.521 18.250 19.000 -0.383 0.000 0.818 160 A HN 0.514 nan 8.150 nan 0.000 0.445 161 K N -0.494 119.913 120.400 0.012 0.000 2.057 161 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 161 K C 2.293 178.933 176.600 0.067 0.000 1.049 161 K CA 1.525 57.849 56.287 0.061 0.000 0.931 161 K CB -0.153 32.376 32.500 0.049 0.000 0.714 161 K HN 0.466 nan 8.250 nan 0.000 0.440 162 R N -0.104 120.436 120.500 0.067 0.000 2.066 162 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 162 R C 2.421 178.869 176.300 0.247 0.000 1.131 162 R CA 1.266 57.453 56.100 0.146 0.000 0.955 162 R CB -0.379 29.999 30.300 0.130 0.000 0.851 162 R HN 0.221 nan 8.270 nan 0.000 0.432 163 A N 1.312 124.211 122.820 0.133 0.000 1.908 163 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 163 A C 2.173 179.857 177.584 0.167 0.000 1.181 163 A CA 1.302 53.415 52.037 0.127 0.000 0.627 163 A CB -0.656 18.340 19.000 -0.006 0.000 0.818 163 A HN 0.197 nan 8.150 nan 0.000 0.445 164 L N -0.861 120.426 121.223 0.107 0.000 2.079 164 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 164 L C 3.010 179.933 176.870 0.088 0.000 1.081 164 L CA 1.117 56.015 54.840 0.096 0.000 0.752 164 L CB -0.567 41.553 42.059 0.102 0.000 0.896 164 L HN 0.445 nan 8.230 nan 0.000 0.433 165 A N -0.715 122.152 122.820 0.078 0.000 2.070 165 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 165 A C 1.778 179.273 177.584 -0.147 0.000 1.159 165 A CA 1.189 53.199 52.037 -0.046 0.000 0.656 165 A CB -0.634 18.301 19.000 -0.107 0.000 0.800 165 A HN 0.389 nan 8.150 nan 0.000 0.453 166 F N -0.765 119.180 119.950 -0.008 0.000 2.732 166 F HA 0.338 4.865 4.527 -0.000 0.000 0.303 166 F C 1.752 177.544 175.800 -0.014 0.000 1.110 166 F CA 0.705 58.697 58.000 -0.013 0.000 1.355 166 F CB 0.238 39.226 39.000 -0.020 0.000 1.081 166 F HN 0.345 nan 8.300 nan 0.000 0.565 167 G N 0.653 109.520 108.800 0.112 0.000 2.136 167 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 167 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 167 G C 0.287 175.228 174.900 0.069 0.000 0.989 167 G CA -0.161 44.981 45.100 0.070 0.000 0.682 167 G HN 0.241 nan 8.290 nan 0.000 0.522 168 M N -0.595 119.054 119.600 0.083 0.000 2.283 168 M HA 0.472 4.952 4.480 -0.000 0.000 0.314 168 M C 0.831 177.153 176.300 0.037 0.000 1.153 168 M CA -0.602 54.725 55.300 0.044 0.000 1.084 168 M CB 1.085 33.701 32.600 0.026 0.000 1.468 168 M HN 0.251 nan 8.290 nan 0.000 0.474 169 R N 0.765 121.278 120.500 0.022 0.000 2.428 169 R HA 0.648 4.988 4.340 -0.000 0.000 0.294 169 R C -1.803 174.501 176.300 0.006 0.000 1.000 169 R CA -0.492 55.628 56.100 0.033 0.000 0.960 169 R CB 1.061 31.380 30.300 0.031 0.000 1.076 169 R HN 0.572 nan 8.270 nan 0.000 0.475 170 V N 5.551 125.470 119.914 0.009 0.000 2.540 170 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 170 V C -0.372 175.730 176.094 0.012 0.000 1.035 170 V CA -0.583 61.659 62.300 -0.096 0.000 0.873 170 V CB 1.641 33.207 31.823 -0.428 0.000 0.992 170 V HN 0.705 nan 8.190 nan 0.000 0.428 171 V N 2.855 122.786 119.914 0.029 0.000 3.130 171 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 171 V C -1.256 174.950 176.094 0.187 0.000 1.158 171 V CA -0.865 61.510 62.300 0.126 0.000 1.029 171 V CB 1.965 33.814 31.823 0.043 0.000 1.057 171 V HN 1.070 nan 8.190 nan 0.000 0.436 172 Y N -0.414 119.909 120.300 0.038 0.000 2.656 172 Y HA 0.866 5.415 4.550 -0.000 0.000 0.334 172 Y C -1.213 174.681 175.900 -0.011 0.000 1.179 172 Y CA -0.989 57.133 58.100 0.036 0.000 1.050 172 Y CB 1.454 39.961 38.460 0.077 0.000 1.308 172 Y HN 1.112 nan 8.280 nan 0.000 0.456 173 H N 1.635 120.660 119.070 -0.074 0.000 2.679 173 H HA 0.929 5.485 4.556 -0.000 0.000 0.360 173 H C -1.475 173.883 175.328 0.050 0.000 1.105 173 H CA -0.007 55.867 56.048 -0.291 0.000 1.196 173 H CB 1.815 31.439 29.762 -0.230 0.000 1.636 173 H HN 1.196 nan 8.280 nan 0.000 0.531 174 A N 4.016 126.470 122.820 -0.610 0.000 2.557 174 A HA 0.358 4.678 4.320 -0.000 0.000 0.292 174 A C 0.380 177.880 177.584 -0.141 0.000 1.139 174 A CA -0.704 51.224 52.037 -0.182 0.000 0.665 174 A CB 0.998 20.164 19.000 0.277 0.000 1.285 174 A HN 0.769 nan 8.150 nan 0.000 0.433 175 R N -0.635 119.873 120.500 0.014 0.000 2.080 175 R HA -0.017 4.323 4.340 -0.000 0.000 0.236 175 R C 0.607 177.002 176.300 0.158 0.000 1.137 175 R CA 2.039 58.180 56.100 0.068 0.000 0.943 175 R CB -0.224 30.110 30.300 0.058 0.000 0.846 175 R HN 0.681 nan 8.270 nan 0.000 0.431 176 T N -0.201 114.428 114.554 0.126 0.000 2.906 176 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 176 T C -2.688 171.900 174.700 -0.187 0.000 1.075 176 T CA -2.396 59.675 62.100 -0.048 0.000 1.005 176 T CB 1.819 70.653 68.868 -0.057 0.000 1.136 176 T HN -0.201 nan 8.240 nan 0.000 0.498 177 P HA 0.306 nan 4.420 nan 0.000 0.269 177 P C -0.933 176.325 177.300 -0.069 0.000 1.217 177 P CA -0.107 62.652 63.100 -0.568 0.000 0.783 177 P CB 0.398 31.681 31.700 -0.694 0.000 0.898 178 K N 1.576 122.053 120.400 0.128 0.000 2.443 178 K HA 0.375 4.695 4.320 -0.000 0.000 0.251 178 K C -2.319 174.297 176.600 0.027 0.000 0.972 178 K CA -1.797 54.520 56.287 0.052 0.000 0.833 178 K CB 1.314 33.823 32.500 0.014 0.000 1.317 178 K HN 0.313 nan 8.250 nan 0.000 0.441 179 P HA 0.103 nan 4.420 nan 0.000 0.235 179 P C -1.057 176.194 177.300 -0.082 0.000 1.765 179 P CA 0.266 63.341 63.100 -0.042 0.000 1.034 179 P CB -0.160 31.514 31.700 -0.043 0.000 1.984 180 L N 2.753 123.919 121.223 -0.095 0.000 2.370 180 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 180 L C -1.579 175.103 176.870 -0.313 0.000 1.002 180 L CA -2.265 52.414 54.840 -0.268 0.000 0.818 180 L CB 2.853 44.736 42.059 -0.294 0.000 1.325 180 L HN -0.123 nan 8.230 nan 0.000 0.418 181 P HA 0.067 nan 4.420 nan 0.000 0.258 181 P C -1.205 175.930 177.300 -0.275 0.000 1.559 181 P CA 0.248 63.134 63.100 -0.356 0.000 0.855 181 P CB -0.340 31.181 31.700 -0.299 0.000 1.594 182 Y N 1.010 121.421 120.300 0.185 0.000 2.429 182 Y HA 0.451 5.001 4.550 -0.000 0.000 0.342 182 Y C -1.935 174.137 175.900 0.287 0.000 1.004 182 Y CA -3.981 54.268 58.100 0.248 0.000 1.075 182 Y CB 0.449 39.114 38.460 0.341 0.000 1.214 182 Y HN -0.081 nan 8.280 nan 0.000 0.455 183 P HA 0.044 nan 4.420 nan 0.000 0.271 183 P C -0.845 176.476 177.300 0.036 0.000 1.216 183 P CA 0.031 63.234 63.100 0.172 0.000 0.771 183 P CB 0.661 32.425 31.700 0.107 0.000 0.864 184 F N 4.625 124.446 119.950 -0.216 0.000 2.424 184 F HA 0.394 4.921 4.527 -0.000 0.000 0.356 184 F C -0.635 175.022 175.800 -0.240 0.000 1.110 184 F CA -0.233 57.467 58.000 -0.500 0.000 1.161 184 F CB 0.334 39.138 39.000 -0.327 0.000 1.115 184 F HN 0.147 nan 8.300 nan 0.000 0.507 185 L N 4.359 125.153 121.223 -0.714 0.000 2.309 185 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 185 L C -0.087 176.520 176.870 -0.439 0.000 1.021 185 L CA -1.248 53.338 54.840 -0.424 0.000 0.823 185 L CB 2.166 44.087 42.059 -0.230 0.000 1.366 185 L HN 0.626 nan 8.230 nan 0.000 0.423 186 S N 0.000 115.544 115.700 -0.261 0.000 2.614 186 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 186 S C 0.709 175.011 174.600 -0.497 0.000 1.303 186 S CA -0.593 57.448 58.200 -0.265 0.000 1.000 186 S CB 1.201 64.305 63.200 -0.161 0.000 0.935 186 S HN 0.577 nan 8.310 nan 0.000 0.551 187 L N 1.119 121.781 121.223 -0.934 0.000 2.079 187 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 187 L C 2.197 178.878 176.870 -0.316 0.000 1.081 187 L CA 2.026 56.438 54.840 -0.712 0.000 0.752 187 L CB -1.285 40.394 42.059 -0.634 0.000 0.896 187 L HN 0.845 nan 8.230 nan 0.000 0.433 188 E N -0.098 119.957 120.200 -0.241 0.000 2.051 188 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 188 E C 2.071 178.604 176.600 -0.111 0.000 0.991 188 E CA 1.770 58.089 56.400 -0.136 0.000 0.799 188 E CB -0.357 29.284 29.700 -0.099 0.000 0.748 188 E HN 0.604 nan 8.360 nan 0.000 0.449 189 E N 0.571 120.697 120.200 -0.123 0.000 2.072 189 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 189 E C 2.201 178.748 176.600 -0.088 0.000 0.985 189 E CA 0.752 57.097 56.400 -0.091 0.000 0.801 189 E CB -0.206 29.439 29.700 -0.091 0.000 0.750 189 E HN 0.193 nan 8.360 nan 0.000 0.452 190 L N 1.130 122.282 121.223 -0.119 0.000 2.012 190 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 190 L C 2.276 179.107 176.870 -0.065 0.000 1.073 190 L CA 1.276 56.063 54.840 -0.089 0.000 0.748 190 L CB -0.152 41.850 42.059 -0.096 0.000 0.891 190 L HN 0.154 nan 8.230 nan 0.000 0.431 191 L N -0.080 121.099 121.223 -0.073 0.000 2.042 191 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 191 L C 2.691 179.546 176.870 -0.026 0.000 1.076 191 L CA 1.898 56.710 54.840 -0.047 0.000 0.749 191 L CB -0.650 41.380 42.059 -0.048 0.000 0.893 191 L HN 0.358 nan 8.230 nan 0.000 0.432 192 K N 0.308 120.691 120.400 -0.028 0.000 2.155 192 K HA -0.209 4.111 4.320 -0.000 0.000 0.203 192 K C 2.023 178.614 176.600 -0.014 0.000 1.052 192 K CA 1.405 57.685 56.287 -0.012 0.000 0.948 192 K CB 0.127 32.619 32.500 -0.014 0.000 0.728 192 K HN 0.277 nan 8.250 nan 0.000 0.448 193 E N -0.175 120.011 120.200 -0.024 0.000 2.340 193 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 193 E C -0.397 176.189 176.600 -0.024 0.000 0.996 193 E CA -0.020 56.367 56.400 -0.021 0.000 0.869 193 E CB 0.310 29.997 29.700 -0.022 0.000 0.835 193 E HN 0.345 nan 8.360 nan 0.000 0.493 194 A N 1.146 123.949 122.820 -0.028 0.000 2.388 194 A HA 0.089 4.409 4.320 -0.000 0.000 0.257 194 A C 0.250 177.809 177.584 -0.041 0.000 1.095 194 A CA -0.279 51.739 52.037 -0.032 0.000 0.791 194 A CB 0.504 19.485 19.000 -0.031 0.000 1.029 194 A HN 0.209 nan 8.150 nan 0.000 0.489 195 D N 0.523 120.894 120.400 -0.050 0.000 2.327 195 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 195 D C -0.264 175.991 176.300 -0.075 0.000 0.989 195 D CA 1.136 55.095 54.000 -0.068 0.000 0.873 195 D CB 0.568 41.321 40.800 -0.078 0.000 0.955 195 D HN 0.232 nan 8.370 nan 0.000 0.515 196 V N 1.628 121.504 119.914 -0.064 0.000 2.569 196 V HA 0.246 4.366 4.120 -0.000 0.000 0.301 196 V C -0.284 175.782 176.094 -0.047 0.000 1.044 196 V CA -0.783 61.479 62.300 -0.063 0.000 0.874 196 V CB 2.758 34.535 31.823 -0.076 0.000 1.002 196 V HN -0.276 nan 8.190 nan 0.000 0.424 197 V N 3.396 123.282 119.914 -0.047 0.000 2.417 197 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 197 V C 0.089 176.153 176.094 -0.051 0.000 1.024 197 V CA -0.170 62.105 62.300 -0.040 0.000 0.861 197 V CB 1.914 33.709 31.823 -0.046 0.000 0.985 197 V HN 0.860 nan 8.190 nan 0.000 0.436 198 S N 5.414 121.094 115.700 -0.034 0.000 2.502 198 S HA 0.721 5.191 4.470 -0.000 0.000 0.304 198 S C -0.816 173.658 174.600 -0.209 0.000 1.097 198 S CA -0.622 57.523 58.200 -0.092 0.000 1.045 198 S CB 0.846 64.087 63.200 0.069 0.000 1.019 198 S HN 0.562 nan 8.310 nan 0.000 0.481 199 L N 5.428 126.411 121.223 -0.399 0.000 2.312 199 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 199 L C 0.019 176.446 176.870 -0.738 0.000 1.070 199 L CA -0.522 54.093 54.840 -0.375 0.000 0.805 199 L CB 0.704 42.627 42.059 -0.226 0.000 1.174 199 L HN 0.741 nan 8.230 nan 0.000 0.434 200 H N 1.029 120.102 119.070 0.006 0.000 3.186 200 H HA 0.164 4.720 4.556 -0.000 0.000 0.219 200 H C -0.662 174.680 175.328 0.022 0.000 1.393 200 H CA -0.083 55.970 56.048 0.008 0.000 1.183 200 H CB 1.336 31.101 29.762 0.004 0.000 2.346 200 H HN 0.502 nan 8.280 nan 0.000 0.535 201 T N 2.667 117.264 114.554 0.070 0.000 2.887 201 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 201 T C -2.456 172.274 174.700 0.050 0.000 1.021 201 T CA -1.686 60.456 62.100 0.069 0.000 1.000 201 T CB 1.880 70.787 68.868 0.065 0.000 1.034 201 T HN 0.062 nan 8.240 nan 0.000 0.467 202 P HA 0.247 nan 4.420 nan 0.000 0.272 202 P C -0.866 176.462 177.300 0.048 0.000 1.223 202 P CA -0.644 62.489 63.100 0.054 0.000 0.784 202 P CB 0.547 32.282 31.700 0.058 0.000 0.923 203 L N 2.841 124.093 121.223 0.049 0.000 2.290 203 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 203 L C 0.076 176.986 176.870 0.066 0.000 1.078 203 L CA 0.598 55.470 54.840 0.053 0.000 0.815 203 L CB 0.533 42.623 42.059 0.052 0.000 1.162 203 L HN 0.702 nan 8.230 nan 0.000 0.435 204 T N 1.351 115.949 114.554 0.074 0.000 2.816 204 T HA 0.530 4.880 4.350 -0.000 0.000 0.299 204 T C -2.332 172.420 174.700 0.086 0.000 1.230 204 T CA -1.455 60.687 62.100 0.069 0.000 1.007 204 T CB 1.422 70.323 68.868 0.054 0.000 1.289 204 T HN 0.293 nan 8.240 nan 0.000 0.508 205 P HA -0.090 nan 4.420 nan 0.000 0.218 205 P C 1.306 178.649 177.300 0.072 0.000 1.146 205 P CA 0.920 64.050 63.100 0.050 0.000 0.813 205 P CB 0.198 31.905 31.700 0.012 0.000 0.778 206 E N -0.580 119.658 120.200 0.063 0.000 2.152 206 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 206 E C 1.156 177.800 176.600 0.073 0.000 0.983 206 E CA 1.633 58.070 56.400 0.061 0.000 0.818 206 E CB -0.126 29.604 29.700 0.051 0.000 0.758 206 E HN 0.269 nan 8.360 nan 0.000 0.467 207 T N -1.839 112.762 114.554 0.079 0.000 3.086 207 T HA 0.016 4.366 4.350 -0.000 0.000 0.250 207 T C 0.767 175.506 174.700 0.065 0.000 1.074 207 T CA -0.443 61.695 62.100 0.064 0.000 0.988 207 T CB -0.245 68.653 68.868 0.050 0.000 0.988 207 T HN 0.109 nan 8.240 nan 0.000 0.530 208 H N 2.650 121.727 119.070 0.012 0.000 3.004 208 H HA 0.132 4.688 4.556 -0.000 0.000 0.316 208 H C 0.402 175.731 175.328 0.003 0.000 1.014 208 H CA 0.621 56.673 56.048 0.007 0.000 1.454 208 H CB 0.172 29.939 29.762 0.010 0.000 1.472 208 H HN 0.321 nan 8.280 nan 0.000 0.571 209 R N 3.113 123.375 120.500 -0.396 0.000 3.422 209 R HA -0.227 4.113 4.340 -0.000 0.000 0.267 209 R C 1.388 177.641 176.300 -0.078 0.000 1.074 209 R CA 0.482 56.443 56.100 -0.231 0.000 0.718 209 R CB -1.311 28.891 30.300 -0.162 0.000 1.157 209 R HN 0.548 nan 8.270 nan 0.000 0.440 210 L N 0.318 121.504 121.223 -0.062 0.000 2.012 210 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 210 L C 0.926 177.774 176.870 -0.037 0.000 1.073 210 L CA 1.988 56.812 54.840 -0.027 0.000 0.748 210 L CB -0.022 42.026 42.059 -0.018 0.000 0.891 210 L HN 0.312 nan 8.230 nan 0.000 0.431 211 L N 2.059 123.248 121.223 -0.057 0.000 2.399 211 L HA 0.157 4.497 4.340 -0.000 0.000 0.257 211 L C -0.056 176.785 176.870 -0.050 0.000 1.236 211 L CA -0.004 54.803 54.840 -0.056 0.000 1.144 211 L CB -1.469 40.547 42.059 -0.072 0.000 1.379 211 L HN 0.503 nan 8.230 nan 0.000 0.414 212 N N 0.938 119.622 118.700 -0.026 0.000 2.495 212 N HA 0.175 4.915 4.740 -0.000 0.000 0.294 212 N C 1.089 176.610 175.510 0.018 0.000 1.276 212 N CA -0.664 52.382 53.050 -0.007 0.000 0.973 212 N CB 0.509 39.000 38.487 0.008 0.000 1.143 212 N HN 0.160 nan 8.380 nan 0.000 0.589 213 R N -0.047 120.484 120.500 0.052 0.000 2.083 213 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 213 R C 1.666 178.066 176.300 0.167 0.000 1.137 213 R CA 2.076 58.253 56.100 0.128 0.000 0.951 213 R CB -0.349 30.022 30.300 0.119 0.000 0.851 213 R HN 0.857 nan 8.270 nan 0.000 0.434 214 E N 0.198 120.450 120.200 0.087 0.000 2.051 214 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 214 E C 2.041 178.678 176.600 0.061 0.000 0.991 214 E CA 1.010 57.451 56.400 0.069 0.000 0.799 214 E CB -0.394 29.322 29.700 0.027 0.000 0.748 214 E HN 0.372 nan 8.360 nan 0.000 0.449 215 R N 0.499 121.016 120.500 0.028 0.000 2.092 215 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 215 R C 2.639 178.935 176.300 -0.007 0.000 1.119 215 R CA 0.994 57.096 56.100 0.003 0.000 0.970 215 R CB -0.353 29.936 30.300 -0.019 0.000 0.864 215 R HN 0.240 nan 8.270 nan 0.000 0.440 216 L N -0.487 120.718 121.223 -0.029 0.000 2.046 216 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 216 L C 1.834 178.589 176.870 -0.191 0.000 1.077 216 L CA 1.328 56.096 54.840 -0.120 0.000 0.747 216 L CB -0.265 41.676 42.059 -0.196 0.000 0.896 216 L HN 0.081 nan 8.230 nan 0.000 0.432 217 F N -0.663 119.219 119.950 -0.113 0.000 2.780 217 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 217 F C 2.206 177.902 175.800 -0.173 0.000 1.146 217 F CA 0.595 58.392 58.000 -0.338 0.000 1.428 217 F CB -0.341 38.455 39.000 -0.340 0.000 1.115 217 F HN -0.026 nan 8.300 nan 0.000 0.583 218 A N -0.592 122.276 122.820 0.080 0.000 2.132 218 A HA 0.117 4.437 4.320 -0.000 0.000 0.213 218 A C 1.357 178.998 177.584 0.095 0.000 1.154 218 A CA 0.048 52.128 52.037 0.072 0.000 0.753 218 A CB -0.389 18.629 19.000 0.031 0.000 0.826 218 A HN 0.152 nan 8.150 nan 0.000 0.469 219 M N 0.311 119.981 119.600 0.117 0.000 2.232 219 M HA 0.093 4.572 4.480 -0.000 0.000 0.321 219 M C 0.510 176.902 176.300 0.153 0.000 1.101 219 M CA 0.132 55.489 55.300 0.095 0.000 1.181 219 M CB 0.364 32.991 32.600 0.045 0.000 1.432 219 M HN 0.221 nan 8.290 nan 0.000 0.457 220 K N 2.470 122.888 120.400 0.031 0.000 2.448 220 K HA 0.024 4.344 4.320 -0.000 0.000 0.278 220 K C -0.170 176.331 176.600 -0.164 0.000 1.009 220 K CA -0.182 56.095 56.287 -0.016 0.000 0.995 220 K CB 0.563 33.042 32.500 -0.035 0.000 0.917 220 K HN 0.626 nan 8.250 nan 0.000 0.481 221 R N 2.737 123.115 120.500 -0.204 0.000 2.442 221 R HA 0.187 4.527 4.340 -0.000 0.000 0.291 221 R C 0.404 176.565 176.300 -0.232 0.000 1.069 221 R CA 0.421 56.242 56.100 -0.466 0.000 1.022 221 R CB 0.400 30.569 30.300 -0.219 0.000 0.976 221 R HN 0.865 nan 8.270 nan 0.000 0.443 222 G N 1.118 109.784 108.800 -0.223 0.000 2.157 222 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.239 222 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.239 222 G C 0.209 175.093 174.900 -0.027 0.000 0.982 222 G CA -0.006 45.069 45.100 -0.041 0.000 0.650 222 G HN 1.013 nan 8.290 nan 0.000 0.527 223 A N -0.488 122.276 122.820 -0.094 0.000 2.296 223 A HA 0.813 5.133 4.320 -0.000 0.000 0.264 223 A C 0.277 177.853 177.584 -0.014 0.000 1.097 223 A CA -0.012 51.984 52.037 -0.068 0.000 0.811 223 A CB 0.561 19.513 19.000 -0.081 0.000 1.072 223 A HN 0.796 nan 8.150 nan 0.000 0.495 224 I N 0.345 120.900 120.570 -0.025 0.000 2.465 224 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 224 I C -0.959 175.137 176.117 -0.035 0.000 1.014 224 I CA -0.594 60.706 61.300 0.001 0.000 1.093 224 I CB 1.824 39.822 38.000 -0.004 0.000 1.267 224 I HN 0.562 nan 8.210 nan 0.000 0.431 225 L N 7.895 129.094 121.223 -0.041 0.000 2.307 225 L HA 0.618 4.958 4.340 -0.000 0.000 0.284 225 L C -1.321 175.508 176.870 -0.069 0.000 1.023 225 L CA -0.065 54.737 54.840 -0.063 0.000 0.810 225 L CB 1.125 43.139 42.059 -0.075 0.000 1.231 225 L HN 0.427 nan 8.230 nan 0.000 0.423 226 L N 4.760 125.934 121.223 -0.083 0.000 2.362 226 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 226 L C -0.802 175.987 176.870 -0.136 0.000 0.998 226 L CA -0.647 54.137 54.840 -0.093 0.000 0.820 226 L CB 1.848 43.862 42.059 -0.076 0.000 1.270 226 L HN 0.630 nan 8.230 nan 0.000 0.415 227 N N 0.611 119.228 118.700 -0.138 0.000 2.558 227 N HA 0.273 5.013 4.740 -0.000 0.000 0.285 227 N C -0.049 175.366 175.510 -0.159 0.000 1.112 227 N CA -0.345 52.603 53.050 -0.171 0.000 0.857 227 N CB 1.513 39.906 38.487 -0.156 0.000 1.376 227 N HN 0.649 nan 8.380 nan 0.000 0.526 228 T N -0.277 114.179 114.554 -0.164 0.000 3.084 228 T HA 0.467 4.817 4.350 -0.000 0.000 0.270 228 T C 1.015 175.655 174.700 -0.100 0.000 1.008 228 T CA 0.310 62.343 62.100 -0.111 0.000 0.900 228 T CB 0.484 69.335 68.868 -0.027 0.000 1.084 228 T HN 0.284 nan 8.240 nan 0.000 0.538 229 A N 2.396 125.137 122.820 -0.132 0.000 2.109 229 A HA 0.631 4.951 4.320 -0.000 0.000 0.220 229 A C 0.703 178.240 177.584 -0.079 0.000 1.613 229 A CA 0.057 52.049 52.037 -0.075 0.000 0.620 229 A CB 0.291 19.238 19.000 -0.088 0.000 1.212 229 A HN 0.315 nan 8.150 nan 0.000 0.508 230 R N -1.247 119.200 120.500 -0.089 0.000 2.574 230 R HA 0.400 4.740 4.340 -0.000 0.000 0.288 230 R C 0.953 177.189 176.300 -0.107 0.000 1.004 230 R CA 0.012 56.067 56.100 -0.076 0.000 0.895 230 R CB 0.941 31.230 30.300 -0.019 0.000 1.191 230 R HN 0.473 nan 8.270 nan 0.000 0.444 231 G N 1.455 110.185 108.800 -0.117 0.000 2.469 231 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 231 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 231 G C 1.054 175.881 174.900 -0.121 0.000 1.150 231 G CA 1.086 46.112 45.100 -0.123 0.000 0.763 231 G HN 0.622 nan 8.290 nan 0.000 0.561 232 A N 0.126 122.884 122.820 -0.103 0.000 2.248 232 A HA 0.267 4.587 4.320 -0.000 0.000 0.210 232 A C 2.190 179.615 177.584 -0.265 0.000 1.174 232 A CA 0.557 52.487 52.037 -0.179 0.000 0.750 232 A CB -0.268 18.677 19.000 -0.090 0.000 0.780 232 A HN 0.392 nan 8.150 nan 0.000 0.478 233 L N -0.771 120.354 121.223 -0.165 0.000 2.376 233 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 233 L C -0.118 176.663 176.870 -0.149 0.000 1.133 233 L CA 0.199 54.953 54.840 -0.142 0.000 0.816 233 L CB -0.168 41.832 42.059 -0.098 0.000 0.933 233 L HN 0.143 nan 8.230 nan 0.000 0.449 234 V N -0.690 119.130 119.914 -0.157 0.000 2.604 234 V HA 0.192 4.311 4.120 -0.000 0.000 0.305 234 V C -0.449 175.568 176.094 -0.128 0.000 1.043 234 V CA -0.935 61.287 62.300 -0.131 0.000 0.888 234 V CB 2.259 34.009 31.823 -0.120 0.000 0.995 234 V HN -0.054 nan 8.190 nan 0.000 0.429 235 D N 2.970 123.314 120.400 -0.094 0.000 2.402 235 D HA 0.103 4.743 4.640 -0.000 0.000 0.235 235 D C 1.281 177.557 176.300 -0.041 0.000 1.226 235 D CA 0.133 54.097 54.000 -0.059 0.000 0.918 235 D CB 1.444 42.229 40.800 -0.025 0.000 1.043 235 D HN 0.629 nan 8.370 nan 0.000 0.506 236 T N 3.264 117.793 114.554 -0.042 0.000 2.699 236 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 236 T C 1.575 176.307 174.700 0.053 0.000 1.036 236 T CA 1.300 63.384 62.100 -0.027 0.000 1.147 236 T CB 0.043 68.873 68.868 -0.063 0.000 0.862 236 T HN 0.523 nan 8.240 nan 0.000 0.446 237 E N 0.966 121.209 120.200 0.071 0.000 2.038 237 E HA -0.093 4.256 4.350 -0.000 0.000 0.195 237 E C 2.625 179.257 176.600 0.052 0.000 1.000 237 E CA 1.066 57.509 56.400 0.072 0.000 0.803 237 E CB -0.278 29.454 29.700 0.053 0.000 0.750 237 E HN 0.501 nan 8.360 nan 0.000 0.448 238 A N 1.139 123.986 122.820 0.045 0.000 1.933 238 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 238 A C 2.152 179.746 177.584 0.016 0.000 1.175 238 A CA 1.083 53.157 52.037 0.062 0.000 0.628 238 A CB -0.529 18.508 19.000 0.061 0.000 0.814 238 A HN 0.233 nan 8.150 nan 0.000 0.444 239 L N 0.050 121.261 121.223 -0.021 0.000 2.017 239 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 239 L C 2.378 179.223 176.870 -0.041 0.000 1.073 239 L CA 1.998 56.801 54.840 -0.062 0.000 0.745 239 L CB -0.687 41.332 42.059 -0.066 0.000 0.894 239 L HN 0.154 nan 8.230 nan 0.000 0.432 240 V N -0.148 119.770 119.914 0.006 0.000 2.332 240 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 240 V C 2.627 178.731 176.094 0.016 0.000 1.055 240 V CA 2.143 64.451 62.300 0.013 0.000 1.038 240 V CB -0.697 31.143 31.823 0.028 0.000 0.651 240 V HN 0.604 nan 8.190 nan 0.000 0.450 241 E N 0.009 120.238 120.200 0.049 0.000 2.047 241 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 241 E C 2.253 178.930 176.600 0.129 0.000 0.987 241 E CA 1.217 57.689 56.400 0.119 0.000 0.799 241 E CB -0.239 29.583 29.700 0.203 0.000 0.752 241 E HN 0.567 nan 8.360 nan 0.000 0.449 242 A N 0.708 123.494 122.820 -0.056 0.000 2.019 242 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 242 A C 2.059 179.576 177.584 -0.113 0.000 1.164 242 A CA 0.839 52.667 52.037 -0.348 0.000 0.644 242 A CB -0.423 18.206 19.000 -0.618 0.000 0.805 242 A HN 0.291 nan 8.150 nan 0.000 0.449 243 L N -1.200 119.982 121.223 -0.068 0.000 2.395 243 L HA -0.042 4.298 4.340 -0.000 0.000 0.218 243 L C 2.602 179.449 176.870 -0.039 0.000 1.130 243 L CA 0.120 54.923 54.840 -0.061 0.000 0.826 243 L CB -0.298 41.721 42.059 -0.067 0.000 0.941 243 L HN 0.251 nan 8.230 nan 0.000 0.451 244 R N 0.115 120.618 120.500 0.006 0.000 2.073 244 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 244 R C 1.822 178.131 176.300 0.015 0.000 1.134 244 R CA 1.645 57.752 56.100 0.012 0.000 0.952 244 R CB -0.554 29.772 30.300 0.042 0.000 0.850 244 R HN 0.404 nan 8.270 nan 0.000 0.433 245 G N -2.222 106.616 108.800 0.063 0.000 2.801 245 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.191 245 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.191 245 G C 0.920 175.881 174.900 0.102 0.000 1.223 245 G CA -0.069 45.070 45.100 0.066 0.000 0.904 245 G HN 0.300 nan 8.290 nan 0.000 0.789 246 H N 0.345 119.436 119.070 0.034 0.000 2.306 246 H HA 0.363 4.919 4.556 -0.000 0.000 0.307 246 H C 0.920 176.227 175.328 -0.035 0.000 1.061 246 H CA 0.697 56.755 56.048 0.017 0.000 1.359 246 H CB -0.113 29.628 29.762 -0.034 0.000 1.407 246 H HN 0.107 nan 8.280 nan 0.000 0.517 247 L N 0.550 121.692 121.223 -0.135 0.000 2.357 247 L HA 0.080 4.420 4.340 -0.000 0.000 0.273 247 L C 0.900 177.734 176.870 -0.060 0.000 1.080 247 L CA -0.420 54.333 54.840 -0.144 0.000 0.803 247 L CB 0.856 42.856 42.059 -0.099 0.000 1.174 247 L HN 0.263 nan 8.230 nan 0.000 0.443 248 F N 1.175 121.044 119.950 -0.135 0.000 2.146 248 F HA 0.137 4.664 4.527 -0.000 0.000 0.298 248 F C 1.031 176.781 175.800 -0.083 0.000 1.096 248 F CA 1.332 59.273 58.000 -0.099 0.000 1.275 248 F CB 0.269 39.212 39.000 -0.094 0.000 1.008 248 F HN 0.462 nan 8.300 nan 0.000 0.480 249 G N -1.123 107.719 108.800 0.070 0.000 2.430 249 G HA2 0.566 4.526 3.960 -0.000 0.000 0.300 249 G HA3 0.566 4.526 3.960 -0.000 0.000 0.300 249 G C -2.188 172.719 174.900 0.010 0.000 1.330 249 G CA -0.371 44.718 45.100 -0.018 0.000 0.813 249 G HN 0.568 nan 8.290 nan 0.000 0.487 250 A N -1.307 121.500 122.820 -0.022 0.000 2.488 250 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 250 A C -0.233 177.325 177.584 -0.043 0.000 1.044 250 A CA 0.120 52.133 52.037 -0.040 0.000 0.693 250 A CB 1.788 20.747 19.000 -0.069 0.000 1.272 250 A HN 2.151 nan 8.150 nan 0.000 0.402 251 G N 1.290 110.061 108.800 -0.048 0.000 2.533 251 G HA2 0.584 4.544 3.960 -0.000 0.000 0.310 251 G HA3 0.584 4.544 3.960 -0.000 0.000 0.310 251 G C -0.886 173.972 174.900 -0.070 0.000 1.266 251 G CA -0.347 44.724 45.100 -0.049 0.000 0.967 251 G HN 0.650 nan 8.290 nan 0.000 0.493 252 L N 1.905 123.081 121.223 -0.078 0.000 2.346 252 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 252 L C 0.177 176.994 176.870 -0.088 0.000 1.006 252 L CA -0.758 54.020 54.840 -0.102 0.000 0.817 252 L CB 2.533 44.513 42.059 -0.132 0.000 1.272 252 L HN 0.567 nan 8.230 nan 0.000 0.421 253 D N 1.053 121.387 120.400 -0.109 0.000 2.449 253 D HA 0.138 4.778 4.640 -0.000 0.000 0.210 253 D C -0.295 175.884 176.300 -0.203 0.000 1.094 253 D CA 0.253 54.195 54.000 -0.097 0.000 0.846 253 D CB 0.956 41.717 40.800 -0.064 0.000 1.003 253 D HN 0.234 nan 8.370 nan 0.000 0.504 254 V N -1.232 118.536 119.914 -0.243 0.000 2.876 254 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 254 V C -0.230 175.746 176.094 -0.197 0.000 1.085 254 V CA -0.364 61.751 62.300 -0.308 0.000 0.945 254 V CB 1.340 32.919 31.823 -0.405 0.000 1.017 254 V HN 0.121 nan 8.190 nan 0.000 0.428 255 T N -0.928 113.530 114.554 -0.160 0.000 2.812 255 T HA 0.753 5.103 4.350 -0.000 0.000 0.294 255 T C -1.596 173.037 174.700 -0.113 0.000 1.159 255 T CA -0.366 61.643 62.100 -0.153 0.000 1.008 255 T CB 2.087 70.847 68.868 -0.180 0.000 1.289 255 T HN 1.012 nan 8.240 nan 0.000 0.514 256 D N 1.688 122.015 120.400 -0.122 0.000 2.602 256 D HA 0.504 5.144 4.640 -0.000 0.000 0.245 256 D C -2.517 173.740 176.300 -0.071 0.000 1.325 256 D CA -1.440 52.517 54.000 -0.072 0.000 0.952 256 D CB 1.831 42.588 40.800 -0.071 0.000 1.317 256 D HN 0.414 nan 8.370 nan 0.000 0.577 257 P HA 0.220 nan 4.420 nan 0.000 0.275 257 P C -0.731 176.564 177.300 -0.010 0.000 1.266 257 P CA -0.343 62.757 63.100 0.001 0.000 0.793 257 P CB 1.003 32.722 31.700 0.031 0.000 1.074 258 E N 0.345 120.560 120.200 0.025 0.000 2.263 258 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 258 E C -2.317 174.331 176.600 0.079 0.000 0.884 258 E CA -2.011 54.414 56.400 0.041 0.000 0.766 258 E CB 0.909 30.632 29.700 0.039 0.000 1.196 258 E HN 0.291 nan 8.360 nan 0.000 0.416 259 P HA 0.083 nan 4.420 nan 0.000 0.270 259 P C -1.071 176.280 177.300 0.085 0.000 1.223 259 P CA -0.567 62.590 63.100 0.096 0.000 0.785 259 P CB 0.382 32.150 31.700 0.113 0.000 0.923 260 L N 4.172 125.448 121.223 0.088 0.000 2.313 260 L HA 0.324 4.664 4.340 -0.000 0.000 0.282 260 L C -2.250 174.765 176.870 0.242 0.000 1.092 260 L CA -1.899 52.971 54.840 0.050 0.000 0.831 260 L CB -0.046 41.920 42.059 -0.155 0.000 1.159 260 L HN 0.291 nan 8.230 nan 0.000 0.442 261 P HA 0.064 nan 4.420 nan 0.000 0.265 261 P C -1.992 175.510 177.300 0.337 0.000 1.193 261 P CA -0.838 62.392 63.100 0.216 0.000 0.765 261 P CB 0.060 31.861 31.700 0.168 0.000 0.823 262 P HA -0.197 nan 4.420 nan 0.000 0.217 262 P C 1.256 178.641 177.300 0.141 0.000 1.148 262 P CA 1.856 64.944 63.100 -0.021 0.000 0.828 262 P CB -0.321 31.318 31.700 -0.102 0.000 0.783 263 G N -1.414 107.485 108.800 0.164 0.000 2.848 263 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.208 263 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.208 263 G C 0.696 175.708 174.900 0.186 0.000 1.152 263 G CA -0.081 45.103 45.100 0.140 0.000 0.789 263 G HN 0.356 nan 8.290 nan 0.000 0.531 264 H N 1.182 120.370 119.070 0.197 0.000 2.848 264 H HA 0.079 4.635 4.556 -0.000 0.000 0.341 264 H C -1.320 174.061 175.328 0.088 0.000 1.060 264 H CA -1.200 54.914 56.048 0.110 0.000 1.444 264 H CB 1.823 31.610 29.762 0.041 0.000 1.446 264 H HN -0.048 nan 8.280 nan 0.000 0.583 265 P HA -0.177 nan 4.420 nan 0.000 0.217 265 P C 1.911 179.261 177.300 0.082 0.000 1.148 265 P CA 0.956 64.035 63.100 -0.035 0.000 0.834 265 P CB 0.201 31.806 31.700 -0.157 0.000 0.783 266 L N -2.596 118.755 121.223 0.213 0.000 2.081 266 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 266 L C 2.257 179.105 176.870 -0.036 0.000 1.080 266 L CA 1.598 56.453 54.840 0.026 0.000 0.754 266 L CB -0.862 41.119 42.059 -0.129 0.000 0.893 266 L HN 0.031 nan 8.230 nan 0.000 0.433 267 Y N -0.728 119.625 120.300 0.089 0.000 2.421 267 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 267 Y C 2.327 178.242 175.900 0.025 0.000 1.136 267 Y CA 0.796 58.922 58.100 0.043 0.000 1.255 267 Y CB -0.463 38.025 38.460 0.048 0.000 0.991 267 Y HN 0.131 nan 8.280 nan 0.000 0.552 268 A N -0.706 122.211 122.820 0.162 0.000 2.267 268 A HA 0.227 4.547 4.320 -0.000 0.000 0.213 268 A C 0.644 178.253 177.584 0.042 0.000 1.192 268 A CA -0.154 51.937 52.037 0.089 0.000 0.851 268 A CB -0.407 18.633 19.000 0.066 0.000 0.881 268 A HN 0.202 nan 8.150 nan 0.000 0.494 269 L N 1.229 122.468 121.223 0.027 0.000 2.319 269 L HA 0.210 4.550 4.340 -0.000 0.000 0.280 269 L C -1.146 175.712 176.870 -0.020 0.000 1.099 269 L CA -1.602 53.231 54.840 -0.010 0.000 0.828 269 L CB 1.017 43.059 42.059 -0.028 0.000 1.150 269 L HN 0.145 nan 8.230 nan 0.000 0.442 270 P HA -0.124 nan 4.420 nan 0.000 0.223 270 P C 0.442 177.694 177.300 -0.081 0.000 1.151 270 P CA 0.990 64.062 63.100 -0.047 0.000 0.787 270 P CB 0.078 31.746 31.700 -0.053 0.000 0.788 271 N N 0.119 118.745 118.700 -0.123 0.000 2.313 271 N HA 0.204 4.944 4.740 -0.000 0.000 0.207 271 N C -0.057 175.387 175.510 -0.110 0.000 1.141 271 N CA -0.343 52.600 53.050 -0.178 0.000 0.830 271 N CB -0.116 38.181 38.487 -0.315 0.000 1.008 271 N HN -0.010 nan 8.380 nan 0.000 0.481 272 A N -0.040 122.739 122.820 -0.069 0.000 2.343 272 A HA 0.669 4.989 4.320 -0.000 0.000 0.316 272 A C -1.051 176.515 177.584 -0.029 0.000 1.104 272 A CA -0.638 51.367 52.037 -0.055 0.000 0.768 272 A CB 1.797 20.759 19.000 -0.063 0.000 1.213 272 A HN 0.028 nan 8.150 nan 0.000 0.456 273 V N 3.977 123.874 119.914 -0.028 0.000 2.443 273 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 273 V C -0.626 175.459 176.094 -0.015 0.000 1.021 273 V CA -0.101 62.196 62.300 -0.005 0.000 0.848 273 V CB 1.257 33.079 31.823 -0.002 0.000 0.998 273 V HN 0.758 nan 8.190 nan 0.000 0.424 274 I N 4.843 125.423 120.570 0.015 0.000 2.410 274 I HA 0.460 4.630 4.170 -0.000 0.000 0.286 274 I C 0.306 176.465 176.117 0.069 0.000 1.009 274 I CA -0.279 61.026 61.300 0.008 0.000 1.111 274 I CB 2.274 40.243 38.000 -0.053 0.000 1.262 274 I HN 0.674 nan 8.210 nan 0.000 0.443 275 T N 3.055 117.632 114.554 0.037 0.000 2.895 275 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 275 T C -2.276 172.463 174.700 0.066 0.000 1.014 275 T CA -2.270 59.862 62.100 0.053 0.000 1.037 275 T CB 1.663 70.552 68.868 0.036 0.000 1.006 275 T HN 0.360 nan 8.240 nan 0.000 0.468 276 P HA 0.073 nan 4.420 nan 0.000 0.232 276 P C 0.065 177.461 177.300 0.160 0.000 1.738 276 P CA 0.221 63.383 63.100 0.103 0.000 0.948 276 P CB -1.343 30.403 31.700 0.076 0.000 1.943 277 H N 1.081 120.158 119.070 0.010 0.000 2.677 277 H HA -0.140 4.416 4.556 -0.000 0.000 0.321 277 H C 0.460 175.791 175.328 0.005 0.000 1.171 277 H CA -0.160 55.890 56.048 0.003 0.000 1.139 277 H CB -0.932 28.831 29.762 0.002 0.000 1.515 277 H HN 0.439 nan 8.280 nan 0.000 0.423 278 I N -2.414 118.260 120.570 0.174 0.000 3.889 278 I HA 0.345 4.515 4.170 -0.000 0.000 0.332 278 I C 1.840 178.008 176.117 0.086 0.000 1.493 278 I CA 0.171 61.527 61.300 0.093 0.000 1.158 278 I CB 0.314 38.349 38.000 0.058 0.000 1.117 278 I HN 0.310 nan 8.210 nan 0.000 0.411 279 G N 2.366 111.246 108.800 0.135 0.000 2.529 279 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 279 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 279 G C 1.526 176.457 174.900 0.052 0.000 1.177 279 G CA 1.397 46.551 45.100 0.091 0.000 0.773 279 G HN 0.622 nan 8.290 nan 0.000 0.573 280 S N 0.009 115.731 115.700 0.037 0.000 2.634 280 S HA 0.547 5.017 4.470 -0.000 0.000 0.221 280 S C 1.531 176.129 174.600 -0.003 0.000 0.952 280 S CA 0.620 58.819 58.200 -0.001 0.000 0.930 280 S CB 0.514 63.691 63.200 -0.039 0.000 0.780 280 S HN 0.609 nan 8.310 nan 0.000 0.498 281 A N 1.410 124.238 122.820 0.014 0.000 2.478 281 A HA 0.530 4.850 4.320 -0.000 0.000 0.239 281 A C 0.952 178.547 177.584 0.017 0.000 1.480 281 A CA 0.008 52.056 52.037 0.017 0.000 1.308 281 A CB -1.241 17.771 19.000 0.021 0.000 0.899 281 A HN 0.605 nan 8.150 nan 0.000 0.600 282 G N -0.889 107.918 108.800 0.012 0.000 2.338 282 G HA2 0.383 4.343 3.960 -0.000 0.000 0.298 282 G HA3 0.383 4.343 3.960 -0.000 0.000 0.298 282 G C 0.726 175.636 174.900 0.015 0.000 1.140 282 G CA -0.497 44.610 45.100 0.012 0.000 0.860 282 G HN 0.564 nan 8.290 nan 0.000 0.470 283 R N 1.371 121.882 120.500 0.017 0.000 2.096 283 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 283 R C 2.342 178.656 176.300 0.023 0.000 1.139 283 R CA 2.375 58.488 56.100 0.022 0.000 0.952 283 R CB -0.481 29.830 30.300 0.017 0.000 0.854 283 R HN 0.531 nan 8.270 nan 0.000 0.436 284 T N -0.159 114.404 114.554 0.015 0.000 2.746 284 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 284 T C 1.734 176.439 174.700 0.009 0.000 1.039 284 T CA 1.835 63.942 62.100 0.013 0.000 1.142 284 T CB -0.342 68.530 68.868 0.007 0.000 0.866 284 T HN 0.400 nan 8.240 nan 0.000 0.444 285 T N 1.908 116.463 114.554 0.002 0.000 2.708 285 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 285 T C 2.205 176.893 174.700 -0.019 0.000 1.037 285 T CA 0.788 62.879 62.100 -0.016 0.000 1.146 285 T CB -0.101 68.753 68.868 -0.023 0.000 0.865 285 T HN 0.169 nan 8.240 nan 0.000 0.435 286 R N 1.205 121.712 120.500 0.013 0.000 2.115 286 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 286 R C 2.278 178.662 176.300 0.139 0.000 1.111 286 R CA 1.032 57.176 56.100 0.072 0.000 0.976 286 R CB -0.363 30.008 30.300 0.119 0.000 0.870 286 R HN 0.610 nan 8.270 nan 0.000 0.445 287 E N -0.123 120.128 120.200 0.084 0.000 2.107 287 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 287 E C 2.013 178.657 176.600 0.073 0.000 0.982 287 E CA 0.569 57.020 56.400 0.084 0.000 0.809 287 E CB -0.048 29.681 29.700 0.048 0.000 0.756 287 E HN -0.004 nan 8.360 nan 0.000 0.459 288 R N 1.065 121.587 120.500 0.036 0.000 2.092 288 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 288 R C 2.028 178.333 176.300 0.009 0.000 1.119 288 R CA 1.261 57.370 56.100 0.015 0.000 0.970 288 R CB -0.225 30.070 30.300 -0.008 0.000 0.864 288 R HN 0.126 nan 8.270 nan 0.000 0.440 289 M N -0.558 119.026 119.600 -0.026 0.000 2.149 289 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 289 M C 2.164 178.516 176.300 0.087 0.000 1.064 289 M CA 1.922 57.150 55.300 -0.121 0.000 1.102 289 M CB -0.265 32.039 32.600 -0.493 0.000 1.369 289 M HN 0.308 nan 8.290 nan 0.000 0.408 290 A N 0.124 123.120 122.820 0.293 0.000 1.898 290 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 290 A C 1.907 179.577 177.584 0.144 0.000 1.181 290 A CA 1.578 53.802 52.037 0.312 0.000 0.620 290 A CB -0.596 18.534 19.000 0.217 0.000 0.819 290 A HN 0.505 nan 8.150 nan 0.000 0.442 291 E N -0.360 119.896 120.200 0.092 0.000 2.077 291 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 291 E C 1.939 178.567 176.600 0.047 0.000 0.989 291 E CA 1.372 57.805 56.400 0.054 0.000 0.800 291 E CB -0.230 29.491 29.700 0.035 0.000 0.746 291 E HN 0.398 nan 8.360 nan 0.000 0.452 292 V N 1.118 121.056 119.914 0.040 0.000 2.427 292 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 292 V C 2.242 178.365 176.094 0.048 0.000 1.051 292 V CA 1.657 63.972 62.300 0.025 0.000 1.048 292 V CB -0.572 31.246 31.823 -0.009 0.000 0.666 292 V HN 0.307 nan 8.190 nan 0.000 0.456 293 A N -0.191 122.679 122.820 0.083 0.000 1.898 293 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 293 A C 2.401 180.034 177.584 0.081 0.000 1.181 293 A CA 1.962 54.064 52.037 0.108 0.000 0.620 293 A CB -0.663 18.453 19.000 0.193 0.000 0.819 293 A HN 0.312 nan 8.150 nan 0.000 0.442 294 V N 0.227 120.184 119.914 0.073 0.000 2.343 294 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 294 V C 2.652 178.769 176.094 0.039 0.000 1.051 294 V CA 2.486 64.817 62.300 0.050 0.000 1.036 294 V CB -0.624 31.225 31.823 0.043 0.000 0.654 294 V HN 0.769 nan 8.190 nan 0.000 0.451 295 E N 0.871 121.094 120.200 0.037 0.000 2.051 295 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 295 E C 2.017 178.636 176.600 0.031 0.000 0.991 295 E CA 1.752 58.170 56.400 0.029 0.000 0.799 295 E CB -0.438 29.276 29.700 0.025 0.000 0.748 295 E HN 0.567 nan 8.360 nan 0.000 0.449 296 N N 0.210 118.933 118.700 0.039 0.000 2.120 296 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 296 N C 2.024 177.557 175.510 0.038 0.000 1.024 296 N CA 1.274 54.349 53.050 0.042 0.000 0.852 296 N CB -0.300 38.221 38.487 0.057 0.000 1.003 296 N HN 0.265 nan 8.380 nan 0.000 0.424 297 L N 1.166 122.413 121.223 0.040 0.000 2.017 297 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 297 L C 2.278 179.163 176.870 0.026 0.000 1.073 297 L CA 0.938 55.798 54.840 0.034 0.000 0.745 297 L CB -0.243 41.838 42.059 0.037 0.000 0.894 297 L HN 0.102 nan 8.230 nan 0.000 0.432 298 L N -0.531 120.707 121.223 0.025 0.000 2.046 298 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 298 L C 2.794 179.674 176.870 0.017 0.000 1.077 298 L CA 1.210 56.061 54.840 0.020 0.000 0.747 298 L CB -0.736 41.334 42.059 0.019 0.000 0.896 298 L HN 0.416 nan 8.230 nan 0.000 0.432 299 A N -0.273 122.558 122.820 0.019 0.000 1.851 299 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 299 A C 2.265 179.858 177.584 0.015 0.000 1.195 299 A CA 2.149 54.196 52.037 0.017 0.000 0.622 299 A CB -1.020 17.992 19.000 0.019 0.000 0.831 299 A HN 0.207 nan 8.150 nan 0.000 0.444 300 V N 0.252 120.176 119.914 0.017 0.000 2.332 300 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 300 V C 2.535 178.636 176.094 0.012 0.000 1.055 300 V CA 2.048 64.356 62.300 0.014 0.000 1.038 300 V CB -0.816 31.016 31.823 0.015 0.000 0.651 300 V HN 0.561 nan 8.190 nan 0.000 0.450 301 L N -0.538 120.693 121.223 0.013 0.000 2.201 301 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 301 L C 2.220 179.095 176.870 0.010 0.000 1.105 301 L CA 1.305 56.152 54.840 0.011 0.000 0.775 301 L CB -0.460 41.606 42.059 0.012 0.000 0.913 301 L HN 0.397 nan 8.230 nan 0.000 0.440 302 E N -0.157 120.049 120.200 0.010 0.000 2.489 302 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 302 E C 1.101 177.705 176.600 0.008 0.000 1.057 302 E CA 0.364 56.770 56.400 0.009 0.000 0.866 302 E CB 0.238 29.944 29.700 0.009 0.000 0.916 302 E HN 0.494 nan 8.360 nan 0.000 0.500 303 G N 2.506 111.311 108.800 0.008 0.000 2.160 303 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 303 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 303 G C 0.053 174.957 174.900 0.007 0.000 1.022 303 G CA 0.568 45.672 45.100 0.007 0.000 0.741 303 G HN 0.332 nan 8.290 nan 0.000 0.508 304 R N -1.090 119.415 120.500 0.008 0.000 2.854 304 R HA 0.758 5.098 4.340 -0.000 0.000 0.271 304 R C -0.538 175.768 176.300 0.010 0.000 0.994 304 R CA -1.105 55.000 56.100 0.009 0.000 0.945 304 R CB 1.315 31.620 30.300 0.009 0.000 1.194 304 R HN 0.039 nan 8.270 nan 0.000 0.476 305 E N 3.345 123.551 120.200 0.010 0.000 2.366 305 E HA 0.137 4.487 4.350 -0.000 0.000 0.266 305 E C -1.937 174.672 176.600 0.016 0.000 1.015 305 E CA -1.524 54.883 56.400 0.012 0.000 0.906 305 E CB 0.665 30.372 29.700 0.010 0.000 0.979 305 E HN 0.371 nan 8.360 nan 0.000 0.443 306 P HA 0.105 nan 4.420 nan 0.000 0.274 306 P C -2.208 175.110 177.300 0.030 0.000 1.231 306 P CA -1.249 61.867 63.100 0.026 0.000 0.790 306 P CB 0.924 32.643 31.700 0.031 0.000 0.951 307 P HA -0.059 nan 4.420 nan 0.000 0.225 307 P C -0.158 177.171 177.300 0.048 0.000 1.156 307 P CA 1.155 64.274 63.100 0.031 0.000 0.787 307 P CB 0.117 31.829 31.700 0.021 0.000 0.802 308 N N 0.521 119.266 118.700 0.074 0.000 2.696 308 N HA 0.229 4.969 4.740 -0.000 0.000 0.308 308 N C -2.711 172.911 175.510 0.186 0.000 1.915 308 N CA -1.465 51.672 53.050 0.145 0.000 0.906 308 N CB 0.595 39.163 38.487 0.135 0.000 1.284 308 N HN 0.254 nan 8.380 nan 0.000 0.488 309 P HA 0.110 nan 4.420 nan 0.000 0.277 309 P C 0.235 177.500 177.300 -0.059 0.000 1.240 309 P CA -0.281 62.831 63.100 0.020 0.000 0.798 309 P CB 2.310 34.017 31.700 0.011 0.000 0.979 310 V N 1.474 121.309 119.914 -0.131 0.000 3.484 310 V HA 0.157 4.277 4.120 -0.000 0.000 0.252 310 V C 1.003 177.035 176.094 -0.105 0.000 1.282 310 V CA 0.416 62.596 62.300 -0.199 0.000 1.104 310 V CB 0.974 32.615 31.823 -0.304 0.000 0.868 310 V HN 0.534 nan 8.190 nan 0.000 0.457 311 V N 0.000 119.871 119.914 -0.072 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 311 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556