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 3lvq_1_E DATA FIRST_RESID 11 DATA SEQUENCE NKEMRILMLG LDAAGKTTIL YKLKLGQSVT TIPTVGFNVE TVTYKNVKFN DATA SEQUENCE VWDVGGQDKI RPLWRHYYTG TQGLIFVVDC ADRDRIDEAR QELHRIINDR DATA SEQUENCE EMRDAIILIF ANKQDLPDAM KPHEIQEKLG LTRIRDRNWY VQPSCATSGD DATA SEQUENCE GLYEGLTWLT SNYKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDLTKLLIA EVKSRPGNSQ CCDCGAADPT WLSTNLGVLT DATA SEQUENCE CIQCSGVHRE LGVRFSRMQS LTLDLLGPSE LLLALNMGNT SFNEVMEAQL DATA SEQUENCE PSHGGPKPSA ESDMGTRRDY IMAKYVEHRF ARRCTXEPQR LWTAICNRDL DATA SEQUENCE LSVLEAFANG QDFGQPLPGP DAQAPEELVL HLAVKVANQA SLPLVDFIIQ DATA SEQUENCE NGGHLDAKAA DGNTALHYAA LYNQPDCLKL LLKGRALVGT VNEAGETALD DATA SEQUENCE IARKKHHKEC EELLEQAQA 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.498 175.510 -0.020 0.000 1.280 11 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 11 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 12 K N 0.066 120.459 120.400 -0.013 0.000 2.441 12 K HA 0.490 4.812 4.320 0.003 0.000 0.273 12 K C 0.463 177.013 176.600 -0.084 0.000 1.090 12 K CA 1.209 57.504 56.287 0.014 0.000 1.158 12 K CB -1.319 31.212 32.500 0.051 0.000 0.847 12 K HN 1.977 nan 8.250 nan 0.000 0.483 13 E N 2.117 122.273 120.200 -0.072 0.000 2.222 13 E HA 0.721 5.073 4.350 0.003 0.000 0.267 13 E C -0.515 175.941 176.600 -0.242 0.000 0.884 13 E CA -0.575 55.722 56.400 -0.171 0.000 0.764 13 E CB 1.691 31.349 29.700 -0.070 0.000 1.169 13 E HN 0.892 nan 8.360 nan 0.000 0.413 14 M N 2.161 121.532 119.600 -0.382 0.000 2.190 14 M HA 0.451 4.933 4.480 0.003 0.000 0.312 14 M C -0.386 175.889 176.300 -0.042 0.000 0.990 14 M CA -0.575 54.516 55.300 -0.349 0.000 0.927 14 M CB 1.638 33.893 32.600 -0.575 0.000 1.571 14 M HN 0.537 nan 8.290 nan 0.000 0.427 15 R N 5.074 125.593 120.500 0.031 0.000 2.242 15 R HA 0.398 4.740 4.340 0.003 0.000 0.334 15 R C -1.232 175.178 176.300 0.183 0.000 1.071 15 R CA -0.162 56.036 56.100 0.163 0.000 0.922 15 R CB 0.362 30.764 30.300 0.169 0.000 1.023 15 R HN 0.647 nan 8.270 nan 0.000 0.458 16 I N 5.466 126.193 120.570 0.261 0.000 2.412 16 I HA 0.269 4.441 4.170 0.003 0.000 0.296 16 I C -0.499 175.767 176.117 0.248 0.000 0.987 16 I CA -1.032 60.401 61.300 0.221 0.000 1.180 16 I CB 1.605 39.730 38.000 0.209 0.000 1.340 16 I HN 0.503 nan 8.210 nan 0.000 0.455 17 L N 7.237 128.553 121.223 0.156 0.000 2.325 17 L HA 0.511 4.853 4.340 0.003 0.000 0.281 17 L C -0.604 176.298 176.870 0.053 0.000 1.004 17 L CA -0.146 54.766 54.840 0.120 0.000 0.823 17 L CB 1.323 43.422 42.059 0.067 0.000 1.236 17 L HN 0.521 nan 8.230 nan 0.000 0.415 18 M N 6.485 126.105 119.600 0.032 0.000 2.036 18 M HA 0.419 4.900 4.480 0.003 0.000 0.337 18 M C -1.323 174.896 176.300 -0.135 0.000 1.012 18 M CA -0.282 55.008 55.300 -0.016 0.000 0.962 18 M CB 0.494 33.108 32.600 0.024 0.000 1.423 18 M HN 0.600 nan 8.290 nan 0.000 0.405 19 L N 2.083 123.159 121.223 -0.245 0.000 2.464 19 L HA 1.035 5.377 4.340 0.003 0.000 0.264 19 L C 0.500 176.987 176.870 -0.638 0.000 1.062 19 L CA -1.012 53.508 54.840 -0.532 0.000 0.935 19 L CB 1.720 43.242 42.059 -0.895 0.000 1.603 19 L HN 0.755 nan 8.230 nan 0.000 0.528 20 G N -0.377 107.943 108.800 -0.801 0.000 2.362 20 G HA2 0.057 4.019 3.960 0.003 0.000 0.656 20 G HA3 0.057 4.019 3.960 0.003 0.000 0.656 20 G C -1.307 173.528 174.900 -0.108 0.000 1.376 20 G CA -1.082 43.465 45.100 -0.922 0.000 0.971 20 G HN 0.423 nan 8.290 nan 0.000 0.636 21 L N 0.626 121.832 121.223 -0.028 0.000 2.476 21 L HA 0.310 4.652 4.340 0.003 0.000 0.264 21 L C 0.797 177.727 176.870 0.100 0.000 1.224 21 L CA -0.514 54.411 54.840 0.141 0.000 0.821 21 L CB 0.084 42.211 42.059 0.113 0.000 1.101 21 L HN 0.791 nan 8.230 nan 0.000 0.488 22 D N 0.659 121.135 120.400 0.126 0.000 2.548 22 D HA 0.120 4.762 4.640 0.003 0.000 0.231 22 D C 0.844 177.180 176.300 0.061 0.000 1.142 22 D CA 0.472 54.537 54.000 0.110 0.000 0.866 22 D CB 0.246 41.125 40.800 0.132 0.000 1.190 22 D HN 0.860 nan 8.370 nan 0.000 0.469 23 A N 0.817 123.661 122.820 0.041 0.000 2.816 23 A HA -0.174 4.148 4.320 0.003 0.000 0.270 23 A C 1.811 179.389 177.584 -0.010 0.000 1.413 23 A CA 1.556 53.596 52.037 0.006 0.000 0.866 23 A CB -2.028 16.977 19.000 0.009 0.000 1.032 23 A HN 1.293 nan 8.150 nan 0.000 0.642 24 A N -1.747 121.062 122.820 -0.019 0.000 2.015 24 A HA 0.404 4.726 4.320 0.003 0.000 0.219 24 A C 2.577 180.126 177.584 -0.058 0.000 1.163 24 A CA 2.185 54.192 52.037 -0.049 0.000 0.646 24 A CB -0.456 18.483 19.000 -0.102 0.000 0.806 24 A HN 2.702 nan 8.150 nan 0.000 0.448 25 G N -1.708 107.059 108.800 -0.055 0.000 2.273 25 G HA2 -0.162 3.800 3.960 0.003 0.000 0.162 25 G HA3 -0.162 3.800 3.960 0.003 0.000 0.162 25 G C 0.858 175.719 174.900 -0.066 0.000 1.006 25 G CA 0.495 45.553 45.100 -0.070 0.000 0.704 25 G HN 0.382 nan 8.290 nan 0.000 0.487 26 K N 0.135 120.509 120.400 -0.044 0.000 2.059 26 K HA -0.129 4.192 4.320 0.003 0.000 0.212 26 K C 2.494 179.099 176.600 0.009 0.000 1.050 26 K CA 2.162 58.435 56.287 -0.023 0.000 0.927 26 K CB -0.296 32.199 32.500 -0.008 0.000 0.714 26 K HN 0.365 nan 8.250 nan 0.000 0.447 27 T N 0.363 114.933 114.554 0.026 0.000 2.857 27 T HA -0.077 4.275 4.350 0.003 0.000 0.266 27 T C 1.918 176.669 174.700 0.084 0.000 1.048 27 T CA 1.526 63.678 62.100 0.087 0.000 1.139 27 T CB -0.336 68.539 68.868 0.011 0.000 0.874 27 T HN 0.264 nan 8.240 nan 0.000 0.455 28 T N 2.584 117.133 114.554 -0.008 0.000 2.665 28 T HA -0.080 4.272 4.350 0.003 0.000 0.268 28 T C 1.938 176.607 174.700 -0.052 0.000 1.035 28 T CA 1.159 63.238 62.100 -0.035 0.000 1.151 28 T CB -0.509 68.315 68.868 -0.073 0.000 0.862 28 T HN 0.306 nan 8.240 nan 0.000 0.438 29 I N 0.508 121.016 120.570 -0.103 0.000 2.076 29 I HA -0.174 3.998 4.170 0.003 0.000 0.237 29 I C 2.395 178.434 176.117 -0.130 0.000 1.059 29 I CA 1.030 62.219 61.300 -0.186 0.000 1.317 29 I CB -0.489 37.362 38.000 -0.248 0.000 1.037 29 I HN 0.151 nan 8.210 nan 0.000 0.398 30 L N 0.183 121.371 121.223 -0.057 0.000 2.051 30 L HA -0.296 4.046 4.340 0.003 0.000 0.214 30 L C 2.230 178.983 176.870 -0.194 0.000 1.076 30 L CA 2.150 56.929 54.840 -0.101 0.000 0.758 30 L CB -0.811 41.226 42.059 -0.036 0.000 0.890 30 L HN 0.226 nan 8.230 nan 0.000 0.433 31 Y N -1.360 118.884 120.300 -0.093 0.000 2.448 31 Y HA -0.054 4.498 4.550 0.003 0.000 0.289 31 Y C 2.452 178.304 175.900 -0.080 0.000 1.114 31 Y CA 0.901 58.955 58.100 -0.076 0.000 1.235 31 Y CB -0.089 38.331 38.460 -0.067 0.000 1.045 31 Y HN 0.148 nan 8.280 nan 0.000 0.554 32 K N 1.011 121.415 120.400 0.007 0.000 2.148 32 K HA -0.093 4.229 4.320 0.003 0.000 0.204 32 K C 1.556 178.095 176.600 -0.101 0.000 1.050 32 K CA 1.350 57.606 56.287 -0.053 0.000 0.942 32 K CB -0.503 31.936 32.500 -0.103 0.000 0.724 32 K HN 0.312 nan 8.250 nan 0.000 0.446 33 L N 0.001 121.121 121.223 -0.172 0.000 2.156 33 L HA -0.061 4.280 4.340 0.003 0.000 0.208 33 L C 2.227 179.053 176.870 -0.075 0.000 1.095 33 L CA 1.080 55.796 54.840 -0.207 0.000 0.770 33 L CB -0.244 41.646 42.059 -0.281 0.000 0.914 33 L HN 0.114 nan 8.230 nan 0.000 0.439 34 K N -0.347 119.988 120.400 -0.109 0.000 2.243 34 K HA -0.027 4.295 4.320 0.003 0.000 0.201 34 K C 1.590 178.176 176.600 -0.024 0.000 1.051 34 K CA 1.072 57.301 56.287 -0.096 0.000 0.970 34 K CB 0.271 32.619 32.500 -0.254 0.000 0.755 34 K HN 0.056 nan 8.250 nan 0.000 0.465 35 L N -1.683 119.541 121.223 0.002 0.000 2.749 35 L HA 0.315 4.657 4.340 0.003 0.000 0.242 35 L C 1.340 178.233 176.870 0.039 0.000 1.103 35 L CA 1.201 56.061 54.840 0.033 0.000 0.906 35 L CB -0.160 41.935 42.059 0.059 0.000 1.228 35 L HN 0.491 nan 8.230 nan 0.000 0.517 36 G N 0.926 109.751 108.800 0.040 0.000 2.302 36 G HA2 -0.311 3.651 3.960 0.003 0.000 0.263 36 G HA3 -0.311 3.651 3.960 0.003 0.000 0.263 36 G C 0.459 175.379 174.900 0.033 0.000 0.995 36 G CA 0.763 45.898 45.100 0.057 0.000 0.622 36 G HN 0.519 nan 8.290 nan 0.000 0.538 37 Q N 0.210 120.025 119.800 0.024 0.000 2.274 37 Q HA 0.686 5.028 4.340 0.003 0.000 0.260 37 Q C -0.310 175.693 176.000 0.006 0.000 0.974 37 Q CA -0.178 55.632 55.803 0.013 0.000 0.876 37 Q CB 1.986 30.732 28.738 0.014 0.000 1.297 37 Q HN 0.328 nan 8.270 nan 0.000 0.446 38 S N 2.006 117.701 115.700 -0.009 0.000 2.488 38 S HA 0.277 4.749 4.470 0.003 0.000 0.278 38 S C 0.138 174.726 174.600 -0.019 0.000 1.259 38 S CA -0.635 57.553 58.200 -0.020 0.000 1.061 38 S CB -0.061 63.119 63.200 -0.033 0.000 0.910 38 S HN 0.511 nan 8.310 nan 0.000 0.491 39 V N 3.423 123.326 119.914 -0.018 0.000 2.966 39 V HA 0.810 4.932 4.120 0.003 0.000 0.317 39 V C 0.392 176.446 176.094 -0.067 0.000 1.070 39 V CA -0.736 61.540 62.300 -0.040 0.000 1.008 39 V CB 1.114 32.909 31.823 -0.046 0.000 1.070 39 V HN 0.878 nan 8.190 nan 0.000 0.457 40 T N 0.647 115.154 114.554 -0.079 0.000 2.856 40 T HA 0.586 4.938 4.350 0.003 0.000 0.292 40 T C 0.124 174.749 174.700 -0.125 0.000 0.980 40 T CA 0.091 62.137 62.100 -0.089 0.000 1.091 40 T CB 0.617 69.440 68.868 -0.075 0.000 0.936 40 T HN 1.319 nan 8.240 nan 0.000 0.503 41 T N 1.444 115.923 114.554 -0.125 0.000 2.807 41 T HA 0.659 5.011 4.350 0.003 0.000 0.279 41 T C -0.021 174.588 174.700 -0.150 0.000 0.993 41 T CA -0.912 61.097 62.100 -0.152 0.000 0.970 41 T CB 0.580 69.367 68.868 -0.135 0.000 0.950 41 T HN 0.610 nan 8.240 nan 0.000 0.441 42 I N 3.213 123.684 120.570 -0.166 0.000 2.612 42 I HA 0.350 4.521 4.170 0.003 0.000 0.295 42 I C -2.010 173.995 176.117 -0.186 0.000 1.011 42 I CA -2.784 58.402 61.300 -0.190 0.000 1.326 42 I CB 0.855 38.755 38.000 -0.168 0.000 1.427 42 I HN 0.430 nan 8.210 nan 0.000 0.537 43 P HA -0.031 nan 4.420 nan 0.000 0.258 43 P C -0.744 176.524 177.300 -0.054 0.000 1.172 43 P CA -0.004 62.993 63.100 -0.173 0.000 0.762 43 P CB -0.187 31.300 31.700 -0.354 0.000 0.764 44 T N 0.315 114.869 114.554 0.000 0.000 2.775 44 T HA 0.127 4.479 4.350 0.003 0.000 0.287 44 T C 1.348 176.108 174.700 0.099 0.000 0.909 44 T CA -0.619 61.499 62.100 0.030 0.000 1.081 44 T CB 0.061 68.951 68.868 0.038 0.000 0.891 44 T HN 0.006 nan 8.240 nan 0.000 0.544 45 V N 3.449 123.419 119.914 0.093 0.000 2.379 45 V HA 0.058 4.180 4.120 0.003 0.000 0.245 45 V C 2.241 178.424 176.094 0.148 0.000 1.044 45 V CA 2.272 64.654 62.300 0.136 0.000 1.036 45 V CB -0.972 30.924 31.823 0.121 0.000 0.664 45 V HN 0.998 nan 8.190 nan 0.000 0.453 46 G N -0.436 108.434 108.800 0.117 0.000 2.964 46 G HA2 0.387 4.349 3.960 0.003 0.000 0.191 46 G HA3 0.387 4.349 3.960 0.003 0.000 0.191 46 G C -0.191 174.902 174.900 0.321 0.000 1.978 46 G CA 0.534 45.757 45.100 0.206 0.000 0.861 46 G HN 0.468 nan 8.290 nan 0.000 0.584 47 F N -2.200 117.822 119.950 0.121 0.000 2.711 47 F HA 0.679 5.208 4.527 0.003 0.000 0.313 47 F C -1.317 174.523 175.800 0.066 0.000 1.141 47 F CA -1.668 56.392 58.000 0.101 0.000 0.941 47 F CB 1.109 40.165 39.000 0.093 0.000 1.349 47 F HN 0.266 nan 8.300 nan 0.000 0.464 48 N N -0.074 118.724 118.700 0.165 0.000 2.240 48 N HA 0.757 5.499 4.740 0.003 0.000 0.302 48 N C -2.048 173.471 175.510 0.015 0.000 1.106 48 N CA -1.020 52.052 53.050 0.035 0.000 0.778 48 N CB 2.930 41.501 38.487 0.139 0.000 1.431 48 N HN 0.501 nan 8.380 nan 0.000 0.479 49 V N 1.435 121.262 119.914 -0.144 0.000 2.525 49 V HA 0.487 4.609 4.120 0.003 0.000 0.299 49 V C -0.636 175.295 176.094 -0.272 0.000 1.034 49 V CA -0.648 61.432 62.300 -0.366 0.000 0.863 49 V CB 1.473 32.885 31.823 -0.685 0.000 0.999 49 V HN 0.615 nan 8.190 nan 0.000 0.423 50 E N 1.761 121.797 120.200 -0.273 0.000 2.367 50 E HA 0.563 4.915 4.350 0.003 0.000 0.273 50 E C -1.037 175.462 176.600 -0.167 0.000 0.903 50 E CA -0.676 55.582 56.400 -0.237 0.000 0.764 50 E CB 2.675 32.159 29.700 -0.360 0.000 1.252 50 E HN 0.588 nan 8.360 nan 0.000 0.446 51 T N 0.868 115.358 114.554 -0.107 0.000 2.788 51 T HA 0.404 4.756 4.350 0.003 0.000 0.296 51 T C -0.228 174.478 174.700 0.010 0.000 1.009 51 T CA -0.489 61.594 62.100 -0.029 0.000 0.949 51 T CB 0.745 69.601 68.868 -0.020 0.000 0.946 51 T HN 0.068 nan 8.240 nan 0.000 0.453 52 V N 4.025 123.990 119.914 0.084 0.000 2.384 52 V HA 0.416 4.537 4.120 0.003 0.000 0.287 52 V C 0.372 176.625 176.094 0.265 0.000 1.020 52 V CA -0.725 61.655 62.300 0.134 0.000 0.850 52 V CB 1.771 33.648 31.823 0.091 0.000 0.987 52 V HN 0.902 nan 8.190 nan 0.000 0.436 53 T N 5.335 120.017 114.554 0.213 0.000 2.767 53 T HA 0.480 4.832 4.350 0.003 0.000 0.288 53 T C -1.040 173.865 174.700 0.341 0.000 0.963 53 T CA -0.087 62.148 62.100 0.225 0.000 1.019 53 T CB 0.396 69.329 68.868 0.109 0.000 0.923 53 T HN 0.576 nan 8.240 nan 0.000 0.468 54 Y N 3.571 124.027 120.300 0.260 0.000 2.333 54 Y HA 0.324 4.876 4.550 0.003 0.000 0.324 54 Y C -0.321 175.689 175.900 0.184 0.000 1.033 54 Y CA -1.280 56.961 58.100 0.236 0.000 1.224 54 Y CB 0.564 39.230 38.460 0.342 0.000 1.120 54 Y HN 0.537 nan 8.280 nan 0.000 0.457 55 K N 5.285 125.461 120.400 -0.372 0.000 3.353 55 K HA -0.266 4.055 4.320 0.003 0.000 0.272 55 K C 0.159 176.668 176.600 -0.152 0.000 1.071 55 K CA 0.942 57.013 56.287 -0.360 0.000 0.789 55 K CB -1.418 30.741 32.500 -0.570 0.000 1.325 55 K HN 1.000 nan 8.250 nan 0.000 0.464 56 N N -1.039 117.609 118.700 -0.085 0.000 2.708 56 N HA -0.205 4.537 4.740 0.003 0.000 0.251 56 N C -0.771 174.697 175.510 -0.070 0.000 1.123 56 N CA 1.286 54.300 53.050 -0.059 0.000 0.739 56 N CB -0.484 37.968 38.487 -0.059 0.000 1.113 56 N HN 0.392 nan 8.380 nan 0.000 0.561 57 V N 0.341 120.205 119.914 -0.083 0.000 2.444 57 V HA 0.408 4.530 4.120 0.003 0.000 0.294 57 V C -0.112 175.802 176.094 -0.300 0.000 1.022 57 V CA -0.871 61.303 62.300 -0.209 0.000 0.850 57 V CB 1.399 33.059 31.823 -0.271 0.000 0.992 57 V HN 0.084 nan 8.190 nan 0.000 0.426 58 K N 5.877 126.092 120.400 -0.308 0.000 2.297 58 K HA 0.431 4.753 4.320 0.003 0.000 0.286 58 K C -1.324 175.041 176.600 -0.391 0.000 1.053 58 K CA 0.001 56.159 56.287 -0.215 0.000 0.940 58 K CB 0.933 33.369 32.500 -0.106 0.000 1.019 58 K HN 0.617 nan 8.250 nan 0.000 0.475 59 F N 2.333 122.290 119.950 0.012 0.000 2.403 59 F HA 0.218 4.747 4.527 0.003 0.000 0.355 59 F C 0.176 175.974 175.800 -0.003 0.000 1.119 59 F CA -0.995 57.007 58.000 0.005 0.000 1.007 59 F CB 1.173 40.186 39.000 0.023 0.000 1.194 59 F HN 0.395 nan 8.300 nan 0.000 0.443 60 N N 2.857 121.664 118.700 0.179 0.000 2.602 60 N HA 0.272 5.014 4.740 0.003 0.000 0.238 60 N C -0.955 174.648 175.510 0.154 0.000 1.084 60 N CA -0.056 53.067 53.050 0.121 0.000 0.952 60 N CB 0.872 39.463 38.487 0.172 0.000 1.244 60 N HN 0.190 nan 8.380 nan 0.000 0.512 61 V N 2.313 122.242 119.914 0.026 0.000 2.432 61 V HA 0.275 4.397 4.120 0.003 0.000 0.275 61 V C -0.416 175.627 176.094 -0.085 0.000 1.043 61 V CA -0.626 61.701 62.300 0.045 0.000 0.925 61 V CB 0.493 32.314 31.823 -0.004 0.000 0.985 61 V HN 0.564 nan 8.190 nan 0.000 0.466 62 W N 3.184 124.485 121.300 0.002 0.000 2.298 62 W HA 0.422 5.084 4.660 0.003 0.000 0.327 62 W C 0.043 176.528 176.519 -0.056 0.000 0.988 62 W CA -0.805 56.514 57.345 -0.043 0.000 1.448 62 W CB 0.785 30.148 29.460 -0.162 0.000 1.243 62 W HN 0.602 nan 8.180 nan 0.000 0.388 63 D N 2.701 123.193 120.400 0.152 0.000 2.325 63 D HA 0.328 4.970 4.640 0.003 0.000 0.251 63 D C -0.806 175.609 176.300 0.192 0.000 1.196 63 D CA 0.001 54.077 54.000 0.126 0.000 0.866 63 D CB 1.048 41.917 40.800 0.115 0.000 1.101 63 D HN 0.046 nan 8.370 nan 0.000 0.476 64 V N 3.571 123.577 119.914 0.154 0.000 2.513 64 V HA 0.640 4.762 4.120 0.003 0.000 0.299 64 V C 1.288 177.597 176.094 0.358 0.000 1.035 64 V CA -0.902 61.571 62.300 0.288 0.000 0.889 64 V CB 1.634 33.642 31.823 0.308 0.000 0.988 64 V HN 0.727 nan 8.190 nan 0.000 0.440 65 G N 2.388 111.410 108.800 0.369 0.000 2.414 65 G HA2 0.367 4.329 3.960 0.003 0.000 0.236 65 G HA3 0.367 4.329 3.960 0.003 0.000 0.236 65 G C 0.850 175.985 174.900 0.391 0.000 1.293 65 G CA 0.289 45.573 45.100 0.307 0.000 0.869 65 G HN 1.179 nan 8.290 nan 0.000 0.556 66 G N 1.158 110.143 108.800 0.308 0.000 3.434 66 G HA2 0.245 4.207 3.960 0.003 0.000 0.258 66 G HA3 0.245 4.207 3.960 0.003 0.000 0.258 66 G C 0.548 175.543 174.900 0.158 0.000 1.128 66 G CA -0.313 44.994 45.100 0.344 0.000 0.792 66 G HN 0.582 nan 8.290 nan 0.000 0.539 67 Q N 0.754 120.620 119.800 0.110 0.000 2.327 67 Q HA 0.146 4.488 4.340 0.003 0.000 0.254 67 Q C 0.209 176.179 176.000 -0.050 0.000 0.952 67 Q CA -0.493 55.342 55.803 0.053 0.000 0.884 67 Q CB 1.330 30.112 28.738 0.073 0.000 1.224 67 Q HN 0.113 nan 8.270 nan 0.000 0.422 68 D N 1.900 122.265 120.400 -0.058 0.000 2.170 68 D HA -0.215 4.427 4.640 0.003 0.000 0.193 68 D C 1.122 177.341 176.300 -0.135 0.000 1.004 68 D CA 1.738 55.679 54.000 -0.099 0.000 0.860 68 D CB 0.270 41.029 40.800 -0.067 0.000 0.931 68 D HN 0.500 nan 8.370 nan 0.000 0.448 69 K N 0.252 120.589 120.400 -0.106 0.000 2.296 69 K HA 0.012 4.334 4.320 0.003 0.000 0.200 69 K C 1.857 178.389 176.600 -0.113 0.000 1.048 69 K CA 0.347 56.574 56.287 -0.101 0.000 0.966 69 K CB 0.155 32.608 32.500 -0.078 0.000 0.754 69 K HN 0.338 nan 8.250 nan 0.000 0.466 70 I N -2.347 118.151 120.570 -0.120 0.000 3.874 70 I HA 0.168 4.340 4.170 0.003 0.000 0.331 70 I C 0.847 176.775 176.117 -0.315 0.000 1.489 70 I CA -0.183 61.053 61.300 -0.107 0.000 1.187 70 I CB 0.217 38.234 38.000 0.027 0.000 1.150 70 I HN -0.095 nan 8.210 nan 0.000 0.412 71 R N 1.056 121.227 120.500 -0.549 0.000 2.206 71 R HA 0.211 4.553 4.340 0.003 0.000 0.198 71 R C -0.738 175.137 176.300 -0.708 0.000 0.986 71 R CA 0.314 55.683 56.100 -1.219 0.000 1.029 71 R CB -0.960 28.624 30.300 -1.195 0.000 0.966 71 R HN 0.350 nan 8.270 nan 0.000 0.487 72 P HA -0.105 nan 4.420 nan 0.000 0.222 72 P C 0.855 178.120 177.300 -0.058 0.000 1.147 72 P CA 1.087 64.102 63.100 -0.143 0.000 0.790 72 P CB 0.030 31.672 31.700 -0.095 0.000 0.780 73 L N -2.827 118.363 121.223 -0.055 0.000 2.456 73 L HA -0.092 4.250 4.340 0.003 0.000 0.224 73 L C 2.052 179.064 176.870 0.238 0.000 1.148 73 L CA 0.664 55.553 54.840 0.082 0.000 0.825 73 L CB -0.830 41.281 42.059 0.087 0.000 0.937 73 L HN 0.061 nan 8.230 nan 0.000 0.450 74 W N 1.110 122.454 121.300 0.074 0.000 2.358 74 W HA -0.142 4.520 4.660 0.003 0.000 0.303 74 W C 2.620 178.946 176.519 -0.322 0.000 1.208 74 W CA 0.641 58.041 57.345 0.092 0.000 1.274 74 W CB -0.941 28.643 29.460 0.207 0.000 1.138 74 W HN 0.098 nan 8.180 nan 0.000 0.515 75 R N -0.491 119.722 120.500 -0.477 0.000 2.153 75 R HA -0.213 4.129 4.340 0.003 0.000 0.252 75 R C 2.020 177.858 176.300 -0.769 0.000 1.158 75 R CA 1.863 57.251 56.100 -1.187 0.000 0.975 75 R CB -1.315 28.617 30.300 -0.614 0.000 0.871 75 R HN 0.336 nan 8.270 nan 0.000 0.450 76 H N -1.534 117.253 119.070 -0.473 0.000 2.422 76 H HA -0.125 4.433 4.556 0.003 0.000 0.298 76 H C 0.971 175.982 175.328 -0.529 0.000 1.098 76 H CA 1.503 57.248 56.048 -0.506 0.000 1.315 76 H CB -0.010 29.351 29.762 -0.667 0.000 1.382 76 H HN 0.362 nan 8.280 nan 0.000 0.523 77 Y N -0.663 119.589 120.300 -0.081 0.000 2.470 77 Y HA -0.040 4.512 4.550 0.003 0.000 0.284 77 Y C 1.322 177.251 175.900 0.048 0.000 1.188 77 Y CA -0.427 57.586 58.100 -0.145 0.000 1.269 77 Y CB 0.165 38.514 38.460 -0.185 0.000 1.094 77 Y HN 0.125 nan 8.280 nan 0.000 0.518 78 Y N -0.027 120.271 120.300 -0.003 0.000 2.337 78 Y HA -0.028 4.524 4.550 0.003 0.000 0.293 78 Y C 1.252 177.133 175.900 -0.031 0.000 1.123 78 Y CA -0.056 58.041 58.100 -0.004 0.000 1.201 78 Y CB -0.796 37.665 38.460 0.002 0.000 1.011 78 Y HN -0.177 nan 8.280 nan 0.000 0.545 79 T N 0.339 114.953 114.554 0.100 0.000 2.814 79 T HA 0.404 4.756 4.350 0.003 0.000 0.297 79 T C 1.083 175.788 174.700 0.009 0.000 0.956 79 T CA 0.605 62.726 62.100 0.036 0.000 1.123 79 T CB 0.450 69.316 68.868 -0.004 0.000 0.902 79 T HN 0.539 nan 8.240 nan 0.000 0.528 80 G N 3.177 111.992 108.800 0.024 0.000 2.132 80 G HA2 -0.230 3.732 3.960 0.003 0.000 0.234 80 G HA3 -0.230 3.732 3.960 0.003 0.000 0.234 80 G C 0.170 175.095 174.900 0.042 0.000 0.989 80 G CA -0.204 44.914 45.100 0.030 0.000 0.676 80 G HN 0.799 nan 8.290 nan 0.000 0.522 81 T N 0.446 115.024 114.554 0.041 0.000 2.767 81 T HA 0.545 4.897 4.350 0.003 0.000 0.288 81 T C 1.179 175.913 174.700 0.058 0.000 0.963 81 T CA -0.046 62.084 62.100 0.049 0.000 1.019 81 T CB 1.916 70.807 68.868 0.039 0.000 0.923 81 T HN 0.338 nan 8.240 nan 0.000 0.468 82 Q N 2.025 121.868 119.800 0.072 0.000 2.252 82 Q HA 0.280 4.622 4.340 0.003 0.000 0.195 82 Q C 1.292 177.345 176.000 0.089 0.000 0.974 82 Q CA 0.145 56.002 55.803 0.090 0.000 0.846 82 Q CB 0.274 29.059 28.738 0.079 0.000 0.943 82 Q HN 0.758 nan 8.270 nan 0.000 0.516 83 G N 0.430 109.280 108.800 0.083 0.000 2.388 83 G HA2 0.521 4.483 3.960 0.003 0.000 0.330 83 G HA3 0.521 4.483 3.960 0.003 0.000 0.330 83 G C -1.708 173.251 174.900 0.099 0.000 1.142 83 G CA -0.442 44.724 45.100 0.110 0.000 0.908 83 G HN 0.065 nan 8.290 nan 0.000 0.473 84 L N 2.434 123.717 121.223 0.099 0.000 2.313 84 L HA 0.676 5.018 4.340 0.003 0.000 0.283 84 L C -0.628 176.290 176.870 0.080 0.000 1.013 84 L CA -0.761 54.123 54.840 0.073 0.000 0.816 84 L CB 1.319 43.405 42.059 0.044 0.000 1.236 84 L HN 0.420 nan 8.230 nan 0.000 0.419 85 I N 5.625 126.233 120.570 0.062 0.000 2.328 85 I HA 0.266 4.438 4.170 0.003 0.000 0.287 85 I C -1.067 175.107 176.117 0.094 0.000 1.012 85 I CA -0.276 61.050 61.300 0.045 0.000 1.195 85 I CB 0.995 39.024 38.000 0.048 0.000 1.350 85 I HN 0.537 nan 8.210 nan 0.000 0.464 86 F N 7.718 127.638 119.950 -0.050 0.000 2.361 86 F HA 0.463 4.992 4.527 0.003 0.000 0.364 86 F C -0.173 175.636 175.800 0.014 0.000 1.117 86 F CA -0.615 57.358 58.000 -0.044 0.000 1.071 86 F CB 0.917 39.881 39.000 -0.060 0.000 1.188 86 F HN 0.055 nan 8.300 nan 0.000 0.464 87 V N 6.746 126.507 119.914 -0.254 0.000 2.498 87 V HA 0.336 4.458 4.120 0.003 0.000 0.279 87 V C -0.253 175.715 176.094 -0.210 0.000 1.048 87 V CA -0.597 61.641 62.300 -0.103 0.000 0.967 87 V CB 1.098 32.870 31.823 -0.084 0.000 0.988 87 V HN 0.482 nan 8.190 nan 0.000 0.473 88 V N 3.711 123.616 119.914 -0.015 0.000 2.444 88 V HA 0.312 4.434 4.120 0.003 0.000 0.294 88 V C -0.312 175.783 176.094 0.002 0.000 1.022 88 V CA -0.643 61.664 62.300 0.012 0.000 0.850 88 V CB 1.932 33.820 31.823 0.107 0.000 0.992 88 V HN 0.948 nan 8.190 nan 0.000 0.426 89 D N 3.486 123.879 120.400 -0.011 0.000 2.352 89 D HA 0.124 4.766 4.640 0.003 0.000 0.245 89 D C 0.857 177.153 176.300 -0.006 0.000 1.224 89 D CA -0.051 53.942 54.000 -0.012 0.000 0.879 89 D CB 1.154 41.948 40.800 -0.010 0.000 1.057 89 D HN 0.552 nan 8.370 nan 0.000 0.491 90 C N 3.393 122.686 119.300 -0.012 0.000 2.495 90 C HA 0.165 4.627 4.460 0.003 0.000 0.275 90 C C 2.455 177.431 174.990 -0.023 0.000 1.392 90 C CA 0.539 59.546 59.018 -0.019 0.000 1.766 90 C CB -1.056 26.668 27.740 -0.027 0.000 1.933 90 C HN 0.793 nan 8.230 nan 0.000 0.519 91 A N 0.050 122.859 122.820 -0.018 0.000 2.067 91 A HA -0.110 4.212 4.320 0.003 0.000 0.219 91 A C 1.263 178.835 177.584 -0.020 0.000 1.158 91 A CA 1.216 53.242 52.037 -0.020 0.000 0.661 91 A CB -0.356 18.638 19.000 -0.010 0.000 0.801 91 A HN 0.511 nan 8.150 nan 0.000 0.452 92 D N -0.020 120.373 120.400 -0.012 0.000 2.688 92 D HA 0.096 4.738 4.640 0.003 0.000 0.228 92 D C 1.204 177.497 176.300 -0.012 0.000 1.116 92 D CA -0.081 53.914 54.000 -0.008 0.000 1.023 92 D CB -0.253 40.550 40.800 0.005 0.000 1.100 92 D HN 0.357 nan 8.370 nan 0.000 0.487 93 R N 0.656 121.142 120.500 -0.023 0.000 2.193 93 R HA -0.084 4.258 4.340 0.003 0.000 0.229 93 R C 0.807 177.094 176.300 -0.023 0.000 1.110 93 R CA 0.965 57.049 56.100 -0.028 0.000 0.988 93 R CB 0.352 30.630 30.300 -0.037 0.000 0.871 93 R HN 0.287 nan 8.270 nan 0.000 0.458 94 D N -0.342 120.046 120.400 -0.020 0.000 2.317 94 D HA -0.082 4.560 4.640 0.003 0.000 0.211 94 D C 0.858 177.154 176.300 -0.007 0.000 0.966 94 D CA 0.873 54.862 54.000 -0.017 0.000 0.876 94 D CB 0.189 40.978 40.800 -0.019 0.000 0.927 94 D HN 0.207 nan 8.370 nan 0.000 0.519 95 R N -0.020 120.480 120.500 0.001 0.000 2.629 95 R HA 0.167 4.509 4.340 0.003 0.000 0.386 95 R C 1.293 177.606 176.300 0.023 0.000 1.071 95 R CA -0.234 55.875 56.100 0.015 0.000 1.104 95 R CB 0.510 30.826 30.300 0.027 0.000 1.370 95 R HN -0.003 nan 8.270 nan 0.000 0.574 96 I N 1.532 122.106 120.570 0.007 0.000 2.202 96 I HA -0.236 3.936 4.170 0.003 0.000 0.242 96 I C 1.501 177.613 176.117 -0.008 0.000 1.091 96 I CA 1.818 63.121 61.300 0.004 0.000 1.368 96 I CB 0.078 38.066 38.000 -0.019 0.000 1.058 96 I HN 0.074 nan 8.210 nan 0.000 0.410 97 D N 0.139 120.525 120.400 -0.023 0.000 2.263 97 D HA -0.212 4.430 4.640 0.003 0.000 0.208 97 D C 1.992 178.278 176.300 -0.024 0.000 0.971 97 D CA 0.887 54.861 54.000 -0.043 0.000 0.867 97 D CB 0.044 40.820 40.800 -0.039 0.000 0.929 97 D HN 0.564 nan 8.370 nan 0.000 0.492 98 E N 0.247 120.456 120.200 0.015 0.000 2.072 98 E HA -0.067 4.285 4.350 0.003 0.000 0.190 98 E C 2.000 178.664 176.600 0.106 0.000 0.982 98 E CA 0.679 57.109 56.400 0.051 0.000 0.803 98 E CB 0.131 29.866 29.700 0.059 0.000 0.755 98 E HN 0.132 nan 8.360 nan 0.000 0.453 99 A N 1.264 124.164 122.820 0.134 0.000 1.969 99 A HA -0.154 4.168 4.320 0.003 0.000 0.218 99 A C 2.105 179.743 177.584 0.090 0.000 1.169 99 A CA 1.127 53.332 52.037 0.280 0.000 0.635 99 A CB -0.421 18.770 19.000 0.318 0.000 0.810 99 A HN 0.132 nan 8.150 nan 0.000 0.445 100 R N -0.427 120.036 120.500 -0.062 0.000 2.070 100 R HA -0.165 4.177 4.340 0.003 0.000 0.233 100 R C 2.359 178.479 176.300 -0.299 0.000 1.137 100 R CA 1.849 57.787 56.100 -0.271 0.000 0.945 100 R CB -0.338 29.791 30.300 -0.285 0.000 0.845 100 R HN 0.685 nan 8.270 nan 0.000 0.430 101 Q N -0.233 119.490 119.800 -0.129 0.000 2.030 101 Q HA -0.177 4.165 4.340 0.003 0.000 0.204 101 Q C 1.992 178.023 176.000 0.052 0.000 0.986 101 Q CA 1.574 57.352 55.803 -0.041 0.000 0.843 101 Q CB 0.019 28.762 28.738 0.008 0.000 0.904 101 Q HN 0.374 nan 8.270 nan 0.000 0.420 102 E N 0.612 120.891 120.200 0.132 0.000 2.106 102 E HA -0.159 4.193 4.350 0.003 0.000 0.192 102 E C 2.097 178.801 176.600 0.174 0.000 0.984 102 E CA 0.532 57.100 56.400 0.281 0.000 0.806 102 E CB -0.279 29.740 29.700 0.531 0.000 0.750 102 E HN 0.230 nan 8.360 nan 0.000 0.458 103 L N 1.056 122.167 121.223 -0.186 0.000 1.989 103 L HA -0.194 4.148 4.340 0.003 0.000 0.211 103 L C 2.323 179.113 176.870 -0.133 0.000 1.071 103 L CA 1.924 56.418 54.840 -0.577 0.000 0.749 103 L CB -0.547 40.857 42.059 -1.091 0.000 0.890 103 L HN 0.171 nan 8.230 nan 0.000 0.431 104 H N -0.921 118.027 119.070 -0.203 0.000 2.352 104 H HA -0.166 4.392 4.556 0.003 0.000 0.299 104 H C 2.190 177.493 175.328 -0.041 0.000 1.097 104 H CA 1.191 57.170 56.048 -0.115 0.000 1.311 104 H CB 0.065 29.774 29.762 -0.088 0.000 1.377 104 H HN 0.325 nan 8.280 nan 0.000 0.504 105 R N 0.764 121.350 120.500 0.143 0.000 2.241 105 R HA -0.111 4.231 4.340 0.003 0.000 0.224 105 R C 1.764 178.159 176.300 0.159 0.000 1.101 105 R CA 0.836 57.025 56.100 0.149 0.000 0.995 105 R CB 0.052 30.464 30.300 0.186 0.000 0.870 105 R HN 0.348 nan 8.270 nan 0.000 0.463 106 I N -0.161 120.471 120.570 0.104 0.000 2.499 106 I HA -0.148 4.024 4.170 0.003 0.000 0.243 106 I C 2.135 178.173 176.117 -0.132 0.000 1.085 106 I CA 0.399 61.698 61.300 -0.001 0.000 1.422 106 I CB -0.220 37.761 38.000 -0.031 0.000 1.165 106 I HN 0.081 nan 8.210 nan 0.000 0.440 107 I N -0.617 119.884 120.570 -0.114 0.000 2.530 107 I HA -0.184 3.988 4.170 0.003 0.000 0.257 107 I C 1.640 177.702 176.117 -0.093 0.000 1.179 107 I CA 1.793 63.022 61.300 -0.118 0.000 1.440 107 I CB -0.587 37.340 38.000 -0.122 0.000 1.087 107 I HN 0.158 nan 8.210 nan 0.000 0.440 108 N N 0.779 119.438 118.700 -0.069 0.000 2.422 108 N HA -0.025 4.717 4.740 0.003 0.000 0.181 108 N C 0.316 175.822 175.510 -0.006 0.000 1.080 108 N CA 0.275 53.300 53.050 -0.041 0.000 0.893 108 N CB -0.179 38.289 38.487 -0.030 0.000 0.973 108 N HN 0.439 nan 8.380 nan 0.000 0.456 109 D N 0.772 121.175 120.400 0.005 0.000 2.455 109 D HA -0.052 4.590 4.640 0.003 0.000 0.241 109 D C 1.165 177.481 176.300 0.027 0.000 1.138 109 D CA -0.036 54.000 54.000 0.060 0.000 0.877 109 D CB 0.888 41.786 40.800 0.163 0.000 1.187 109 D HN 0.300 nan 8.370 nan 0.000 0.451 110 R N 3.006 123.535 120.500 0.048 0.000 2.139 110 R HA -0.132 4.210 4.340 0.003 0.000 0.243 110 R C 0.902 177.220 176.300 0.031 0.000 1.145 110 R CA 1.002 57.121 56.100 0.031 0.000 0.976 110 R CB -0.148 30.170 30.300 0.031 0.000 0.866 110 R HN 0.342 nan 8.270 nan 0.000 0.449 111 E N 0.027 120.266 120.200 0.065 0.000 2.335 111 E HA -0.017 4.335 4.350 0.003 0.000 0.191 111 E C 0.402 177.007 176.600 0.009 0.000 1.150 111 E CA 0.353 56.795 56.400 0.070 0.000 1.001 111 E CB 0.543 30.343 29.700 0.167 0.000 1.127 111 E HN 0.358 nan 8.360 nan 0.000 0.462 112 M N -1.717 117.860 119.600 -0.038 0.000 2.075 112 M HA 0.130 4.612 4.480 0.003 0.000 0.358 112 M C 1.454 177.726 176.300 -0.047 0.000 0.855 112 M CA 0.083 55.327 55.300 -0.092 0.000 1.148 112 M CB 0.457 32.925 32.600 -0.220 0.000 2.163 112 M HN -0.135 nan 8.290 nan 0.000 0.734 113 R N 0.829 121.314 120.500 -0.024 0.000 2.153 113 R HA -0.172 4.170 4.340 0.003 0.000 0.252 113 R C -0.137 176.166 176.300 0.005 0.000 1.158 113 R CA 1.824 57.919 56.100 -0.010 0.000 0.975 113 R CB -0.209 30.089 30.300 -0.003 0.000 0.871 113 R HN 0.338 nan 8.270 nan 0.000 0.450 114 D N -0.194 120.212 120.400 0.010 0.000 2.690 114 D HA 0.130 4.772 4.640 0.003 0.000 0.236 114 D C -0.826 175.498 176.300 0.041 0.000 1.218 114 D CA 0.201 54.215 54.000 0.024 0.000 0.829 114 D CB 0.598 41.412 40.800 0.023 0.000 1.009 114 D HN 0.241 nan 8.370 nan 0.000 0.482 115 A N 0.783 123.626 122.820 0.039 0.000 2.305 115 A HA 0.435 4.757 4.320 0.003 0.000 0.322 115 A C 0.123 177.768 177.584 0.102 0.000 1.187 115 A CA -0.555 51.516 52.037 0.058 0.000 0.825 115 A CB 1.120 20.132 19.000 0.019 0.000 1.164 115 A HN 0.050 nan 8.150 nan 0.000 0.498 116 I N 2.620 123.270 120.570 0.134 0.000 2.496 116 I HA 0.171 4.343 4.170 0.003 0.000 0.285 116 I C -0.144 176.132 176.117 0.265 0.000 1.080 116 I CA -0.085 61.339 61.300 0.207 0.000 1.404 116 I CB 0.592 38.687 38.000 0.157 0.000 1.403 116 I HN 0.441 nan 8.210 nan 0.000 0.539 117 I N 7.374 128.164 120.570 0.366 0.000 2.354 117 I HA 0.241 4.413 4.170 0.003 0.000 0.286 117 I C -0.377 175.887 176.117 0.245 0.000 1.007 117 I CA -0.593 60.867 61.300 0.266 0.000 1.167 117 I CB 1.613 39.737 38.000 0.207 0.000 1.320 117 I HN 0.309 nan 8.210 nan 0.000 0.458 118 L N 8.438 129.746 121.223 0.141 0.000 2.295 118 L HA 0.620 4.962 4.340 0.003 0.000 0.285 118 L C -0.833 175.957 176.870 -0.133 0.000 1.035 118 L CA 0.019 54.805 54.840 -0.090 0.000 0.806 118 L CB 1.023 43.010 42.059 -0.121 0.000 1.214 118 L HN 0.428 nan 8.230 nan 0.000 0.426 119 I N 5.420 125.885 120.570 -0.174 0.000 2.355 119 I HA 0.290 4.462 4.170 0.003 0.000 0.288 119 I C -0.894 175.142 176.117 -0.135 0.000 0.999 119 I CA -0.290 60.964 61.300 -0.077 0.000 1.163 119 I CB 1.031 39.009 38.000 -0.037 0.000 1.316 119 I HN 0.418 nan 8.210 nan 0.000 0.454 120 F N 4.883 124.840 119.950 0.011 0.000 2.424 120 F HA 0.383 4.912 4.527 0.003 0.000 0.356 120 F C 0.876 176.660 175.800 -0.027 0.000 1.110 120 F CA -0.651 57.335 58.000 -0.024 0.000 1.161 120 F CB 1.259 40.234 39.000 -0.042 0.000 1.115 120 F HN 0.458 nan 8.300 nan 0.000 0.507 121 A N 4.342 127.270 122.820 0.179 0.000 3.078 121 A HA 0.239 4.561 4.320 0.003 0.000 0.279 121 A C 0.365 177.980 177.584 0.051 0.000 1.594 121 A CA -0.513 51.568 52.037 0.073 0.000 1.301 121 A CB -1.000 18.008 19.000 0.014 0.000 1.162 121 A HN 0.712 nan 8.150 nan 0.000 0.585 122 N N 1.098 119.821 118.700 0.038 0.000 2.371 122 N HA 0.152 4.894 4.740 0.003 0.000 0.243 122 N C -0.051 175.440 175.510 -0.032 0.000 1.287 122 N CA 0.468 53.502 53.050 -0.025 0.000 0.911 122 N CB 0.094 38.546 38.487 -0.058 0.000 1.142 122 N HN 0.455 nan 8.380 nan 0.000 0.451 123 K N -0.012 120.358 120.400 -0.050 0.000 3.372 123 K HA -0.175 4.147 4.320 0.003 0.000 0.272 123 K C -0.108 176.476 176.600 -0.026 0.000 1.037 123 K CA 0.205 56.470 56.287 -0.037 0.000 0.777 123 K CB -0.860 31.623 32.500 -0.028 0.000 1.347 123 K HN 0.540 nan 8.250 nan 0.000 0.460 124 Q N 0.217 120.002 119.800 -0.026 0.000 2.389 124 Q HA -0.090 4.252 4.340 0.003 0.000 0.204 124 Q C 1.388 177.380 176.000 -0.013 0.000 0.944 124 Q CA 1.504 57.296 55.803 -0.018 0.000 0.908 124 Q CB 0.175 28.906 28.738 -0.011 0.000 1.002 124 Q HN 0.669 nan 8.270 nan 0.000 0.493 125 D N -0.074 120.316 120.400 -0.015 0.000 2.224 125 D HA -0.104 4.538 4.640 0.003 0.000 0.205 125 D C 0.757 177.055 176.300 -0.003 0.000 0.965 125 D CA 0.163 54.157 54.000 -0.010 0.000 0.852 125 D CB -0.237 40.555 40.800 -0.014 0.000 0.947 125 D HN 0.165 nan 8.370 nan 0.000 0.494 126 L N 1.679 122.901 121.223 -0.002 0.000 2.456 126 L HA 0.101 4.443 4.340 0.003 0.000 0.272 126 L C -0.868 176.002 176.870 0.001 0.000 1.189 126 L CA -1.575 53.270 54.840 0.008 0.000 0.846 126 L CB 0.074 42.139 42.059 0.011 0.000 1.111 126 L HN -0.155 nan 8.230 nan 0.000 0.475 127 P HA -0.241 nan 4.420 nan 0.000 0.211 127 P C -0.067 177.223 177.300 -0.017 0.000 0.906 127 P CA 1.302 64.398 63.100 -0.007 0.000 1.017 127 P CB -0.005 31.686 31.700 -0.015 0.000 0.717 128 D N -1.327 119.055 120.400 -0.030 0.000 2.344 128 D HA 0.329 4.971 4.640 0.003 0.000 0.253 128 D C 1.047 177.328 176.300 -0.032 0.000 1.255 128 D CA 0.171 54.150 54.000 -0.034 0.000 0.894 128 D CB 0.453 41.224 40.800 -0.049 0.000 1.067 128 D HN 0.098 nan 8.370 nan 0.000 0.492 129 A N 3.914 126.717 122.820 -0.029 0.000 1.843 129 A HA 0.112 4.434 4.320 0.003 0.000 0.213 129 A C 0.919 178.477 177.584 -0.044 0.000 1.202 129 A CA 0.345 52.364 52.037 -0.030 0.000 0.607 129 A CB -0.228 18.757 19.000 -0.025 0.000 0.847 129 A HN 0.695 nan 8.150 nan 0.000 0.445 130 M N -0.823 118.743 119.600 -0.058 0.000 4.033 130 M HA -0.109 4.373 4.480 0.003 0.000 0.157 130 M C -0.980 175.249 176.300 -0.118 0.000 1.530 130 M CA 0.133 55.380 55.300 -0.088 0.000 1.093 130 M CB -0.676 31.880 32.600 -0.073 0.000 1.345 130 M HN 0.457 nan 8.290 nan 0.000 0.208 131 K N 5.477 125.768 120.400 -0.182 0.000 2.168 131 K HA 0.364 4.686 4.320 0.003 0.000 0.258 131 K C -1.752 174.677 176.600 -0.286 0.000 1.010 131 K CA -1.268 54.900 56.287 -0.200 0.000 0.929 131 K CB 0.589 33.003 32.500 -0.144 0.000 0.998 131 K HN 0.253 nan 8.250 nan 0.000 0.479 132 P HA -0.240 nan 4.420 nan 0.000 0.216 132 P C 0.813 178.043 177.300 -0.116 0.000 1.150 132 P CA 1.394 64.431 63.100 -0.106 0.000 0.843 132 P CB -0.067 31.607 31.700 -0.044 0.000 0.787 133 H N -0.582 118.470 119.070 -0.029 0.000 2.387 133 H HA -0.055 4.503 4.556 0.003 0.000 0.299 133 H C 1.755 177.069 175.328 -0.023 0.000 1.090 133 H CA 1.218 57.255 56.048 -0.019 0.000 1.332 133 H CB -0.848 28.910 29.762 -0.006 0.000 1.386 133 H HN 0.214 nan 8.280 nan 0.000 0.516 134 E N 0.609 120.479 120.200 -0.550 0.000 2.268 134 E HA -0.080 4.272 4.350 0.003 0.000 0.195 134 E C 2.040 178.544 176.600 -0.161 0.000 0.995 134 E CA 0.301 56.529 56.400 -0.286 0.000 0.836 134 E CB 0.234 29.716 29.700 -0.363 0.000 0.763 134 E HN 0.359 nan 8.360 nan 0.000 0.491 135 I N 1.209 121.679 120.570 -0.167 0.000 2.202 135 I HA -0.254 3.918 4.170 0.003 0.000 0.242 135 I C 2.350 178.382 176.117 -0.142 0.000 1.091 135 I CA 1.266 62.489 61.300 -0.127 0.000 1.368 135 I CB -1.309 36.625 38.000 -0.110 0.000 1.058 135 I HN 0.214 nan 8.210 nan 0.000 0.410 136 Q N 0.240 119.958 119.800 -0.138 0.000 2.096 136 Q HA -0.261 4.081 4.340 0.003 0.000 0.208 136 Q C 2.268 178.182 176.000 -0.144 0.000 0.993 136 Q CA 1.836 57.529 55.803 -0.185 0.000 0.862 136 Q CB -0.203 28.506 28.738 -0.048 0.000 0.915 136 Q HN 0.439 nan 8.270 nan 0.000 0.416 137 E N 0.905 121.066 120.200 -0.065 0.000 2.047 137 E HA -0.179 4.173 4.350 0.003 0.000 0.191 137 E C 1.812 178.373 176.600 -0.065 0.000 0.987 137 E CA 1.134 57.511 56.400 -0.037 0.000 0.799 137 E CB 0.159 29.863 29.700 0.006 0.000 0.752 137 E HN 0.062 nan 8.360 nan 0.000 0.449 138 K N 0.343 120.695 120.400 -0.080 0.000 2.148 138 K HA 0.021 4.343 4.320 0.003 0.000 0.204 138 K C 2.000 178.524 176.600 -0.126 0.000 1.050 138 K CA 0.543 56.778 56.287 -0.087 0.000 0.942 138 K CB -0.108 32.345 32.500 -0.078 0.000 0.724 138 K HN 0.136 nan 8.250 nan 0.000 0.446 139 L N -0.476 120.652 121.223 -0.159 0.000 2.610 139 L HA 0.087 4.429 4.340 0.003 0.000 0.232 139 L C 0.727 177.468 176.870 -0.215 0.000 1.149 139 L CA 0.502 55.210 54.840 -0.221 0.000 0.872 139 L CB -0.526 41.387 42.059 -0.243 0.000 0.992 139 L HN 0.469 nan 8.230 nan 0.000 0.447 140 G N 0.397 109.113 108.800 -0.140 0.000 2.246 140 G HA2 -0.273 3.689 3.960 0.003 0.000 0.273 140 G HA3 -0.273 3.689 3.960 0.003 0.000 0.273 140 G C 0.449 175.328 174.900 -0.035 0.000 1.055 140 G CA 0.007 45.083 45.100 -0.041 0.000 0.851 140 G HN 0.218 nan 8.290 nan 0.000 0.500 141 L N -0.080 121.027 121.223 -0.193 0.000 2.446 141 L HA 0.183 4.525 4.340 0.003 0.000 0.219 141 L C 2.758 179.640 176.870 0.020 0.000 1.116 141 L CA 1.987 56.610 54.840 -0.362 0.000 0.844 141 L CB -0.851 40.520 42.059 -1.146 0.000 0.970 141 L HN 0.314 nan 8.230 nan 0.000 0.457 142 T N -0.459 114.124 114.554 0.048 0.000 2.565 142 T HA -0.283 4.069 4.350 0.003 0.000 0.265 142 T C 1.621 176.405 174.700 0.141 0.000 1.082 142 T CA 1.468 63.642 62.100 0.124 0.000 1.173 142 T CB -0.146 68.763 68.868 0.068 0.000 0.864 142 T HN 0.148 nan 8.240 nan 0.000 0.425 143 R N 1.277 121.833 120.500 0.093 0.000 3.782 143 R HA 0.216 4.558 4.340 0.003 0.000 0.291 143 R C -0.964 175.389 176.300 0.089 0.000 1.539 143 R CA -0.099 56.052 56.100 0.086 0.000 1.345 143 R CB -0.338 29.996 30.300 0.056 0.000 1.408 143 R HN 0.262 nan 8.270 nan 0.000 0.654 144 I N 2.065 122.734 120.570 0.164 0.000 2.390 144 I HA 0.311 4.483 4.170 0.003 0.000 0.283 144 I C -0.198 176.072 176.117 0.256 0.000 1.016 144 I CA -0.683 60.734 61.300 0.195 0.000 1.151 144 I CB 1.395 39.510 38.000 0.191 0.000 1.293 144 I HN 0.116 nan 8.210 nan 0.000 0.458 145 R N 3.672 124.254 120.500 0.136 0.000 2.892 145 R HA 0.555 4.897 4.340 0.003 0.000 0.265 145 R C -0.392 175.948 176.300 0.068 0.000 1.025 145 R CA -0.734 55.421 56.100 0.092 0.000 0.982 145 R CB 0.672 31.007 30.300 0.058 0.000 1.185 145 R HN 0.402 nan 8.270 nan 0.000 0.484 146 D N -0.084 120.343 120.400 0.044 0.000 2.907 146 D HA -0.158 4.483 4.640 0.003 0.000 0.226 146 D C -0.900 175.431 176.300 0.052 0.000 1.141 146 D CA 1.097 55.117 54.000 0.034 0.000 0.779 146 D CB -0.285 40.529 40.800 0.024 0.000 1.095 146 D HN 0.163 nan 8.370 nan 0.000 0.430 147 R N 0.118 120.668 120.500 0.084 0.000 2.561 147 R HA 0.365 4.707 4.340 0.003 0.000 0.266 147 R C -1.246 175.140 176.300 0.142 0.000 1.091 147 R CA -0.737 55.440 56.100 0.127 0.000 0.927 147 R CB 1.199 31.598 30.300 0.164 0.000 1.240 147 R HN 0.003 nan 8.270 nan 0.000 0.449 148 N N 4.313 123.103 118.700 0.150 0.000 2.500 148 N HA 0.237 4.979 4.740 0.003 0.000 0.236 148 N C -0.642 175.085 175.510 0.363 0.000 1.022 148 N CA -0.278 52.866 53.050 0.156 0.000 0.935 148 N CB 0.522 39.092 38.487 0.139 0.000 1.147 148 N HN 0.466 nan 8.380 nan 0.000 0.512 149 W N 3.186 124.635 121.300 0.248 0.000 3.164 149 W HA 0.608 5.270 4.660 0.003 0.000 0.325 149 W C -1.528 174.968 176.519 -0.037 0.000 1.228 149 W CA -1.035 56.382 57.345 0.120 0.000 1.024 149 W CB 0.718 30.183 29.460 0.010 0.000 1.534 149 W HN 0.309 nan 8.180 nan 0.000 0.614 150 Y N 0.661 120.973 120.300 0.019 0.000 2.226 150 Y HA 0.308 4.860 4.550 0.003 0.000 0.314 150 Y C -1.677 174.045 175.900 -0.296 0.000 1.268 150 Y CA -0.860 56.972 58.100 -0.447 0.000 1.271 150 Y CB 0.493 37.843 38.460 -1.850 0.000 1.294 150 Y HN 0.325 nan 8.280 nan 0.000 0.392 151 V N 6.024 125.727 119.914 -0.352 0.000 2.461 151 V HA 0.349 4.471 4.120 0.003 0.000 0.275 151 V C -0.320 175.514 176.094 -0.433 0.000 1.047 151 V CA -0.109 62.014 62.300 -0.296 0.000 0.955 151 V CB 1.365 33.091 31.823 -0.162 0.000 0.988 151 V HN 0.637 nan 8.190 nan 0.000 0.471 152 Q N 8.120 127.788 119.800 -0.220 0.000 2.339 152 Q HA 0.467 4.809 4.340 0.003 0.000 0.268 152 Q C -2.823 173.243 176.000 0.110 0.000 1.027 152 Q CA -2.175 53.590 55.803 -0.063 0.000 0.759 152 Q CB 2.211 30.958 28.738 0.015 0.000 1.244 152 Q HN 0.393 nan 8.270 nan 0.000 0.464 153 P HA 0.075 nan 4.420 nan 0.000 0.262 153 P C -1.271 176.093 177.300 0.108 0.000 1.182 153 P CA 0.343 63.484 63.100 0.070 0.000 0.761 153 P CB 0.700 32.425 31.700 0.041 0.000 0.795 154 S N 1.754 117.486 115.700 0.054 0.000 2.556 154 S HA 0.533 5.005 4.470 0.003 0.000 0.271 154 S C -1.124 173.421 174.600 -0.091 0.000 1.135 154 S CA -0.724 57.447 58.200 -0.047 0.000 0.858 154 S CB 1.375 64.454 63.200 -0.201 0.000 1.114 154 S HN 0.507 nan 8.310 nan 0.000 0.468 155 C N 2.664 121.889 119.300 -0.124 0.000 3.328 155 C HA 0.741 5.203 4.460 0.003 0.000 0.230 155 C C 1.702 176.606 174.990 -0.143 0.000 1.232 155 C CA 0.134 59.087 59.018 -0.108 0.000 1.431 155 C CB -1.083 26.620 27.740 -0.062 0.000 1.818 155 C HN 1.187 nan 8.230 nan 0.000 0.484 156 A N 2.590 125.293 122.820 -0.195 0.000 1.954 156 A HA -0.263 4.059 4.320 0.003 0.000 0.222 156 A C 2.321 179.823 177.584 -0.137 0.000 1.199 156 A CA 3.219 55.131 52.037 -0.209 0.000 0.657 156 A CB -1.111 17.764 19.000 -0.208 0.000 0.823 156 A HN 1.123 nan 8.150 nan 0.000 0.463 157 T N -1.173 113.321 114.554 -0.101 0.000 2.665 157 T HA -0.242 4.110 4.350 0.003 0.000 0.268 157 T C 2.041 176.704 174.700 -0.061 0.000 1.035 157 T CA 2.519 64.576 62.100 -0.072 0.000 1.151 157 T CB -0.996 67.838 68.868 -0.058 0.000 0.862 157 T HN 0.841 nan 8.240 nan 0.000 0.438 158 S N 0.668 116.332 115.700 -0.060 0.000 2.404 158 S HA 0.469 4.941 4.470 0.003 0.000 0.223 158 S C 2.137 176.708 174.600 -0.048 0.000 1.040 158 S CA 0.684 58.859 58.200 -0.042 0.000 0.957 158 S CB -0.417 62.765 63.200 -0.030 0.000 0.826 158 S HN 1.227 nan 8.310 nan 0.000 0.491 159 G N 1.065 109.815 108.800 -0.083 0.000 2.336 159 G HA2 -0.127 3.835 3.960 0.003 0.000 0.194 159 G HA3 -0.127 3.835 3.960 0.003 0.000 0.194 159 G C -0.585 174.257 174.900 -0.097 0.000 0.999 159 G CA -0.146 44.888 45.100 -0.111 0.000 0.669 159 G HN 0.464 nan 8.290 nan 0.000 0.482 160 D N 1.260 121.630 120.400 -0.049 0.000 2.581 160 D HA 0.382 5.024 4.640 0.003 0.000 0.238 160 D C 1.491 177.778 176.300 -0.021 0.000 1.145 160 D CA 2.248 56.241 54.000 -0.011 0.000 0.866 160 D CB 0.492 41.292 40.800 -0.001 0.000 1.151 160 D HN 1.399 nan 8.370 nan 0.000 0.500 161 G N 1.927 110.750 108.800 0.038 0.000 2.195 161 G HA2 -0.308 3.654 3.960 0.003 0.000 0.246 161 G HA3 -0.308 3.654 3.960 0.003 0.000 0.246 161 G C 1.149 176.139 174.900 0.150 0.000 0.984 161 G CA 0.289 45.452 45.100 0.105 0.000 0.633 161 G HN 0.492 nan 8.290 nan 0.000 0.525 162 L N -0.964 120.223 121.223 -0.059 0.000 2.007 162 L HA 0.039 4.381 4.340 0.003 0.000 0.205 162 L C 2.558 179.384 176.870 -0.074 0.000 1.073 162 L CA 1.748 56.477 54.840 -0.186 0.000 0.744 162 L CB -0.626 41.121 42.059 -0.520 0.000 0.898 162 L HN 0.245 nan 8.230 nan 0.000 0.435 163 Y N 0.585 120.825 120.300 -0.100 0.000 2.256 163 Y HA -0.262 4.290 4.550 0.003 0.000 0.288 163 Y C 2.547 178.437 175.900 -0.017 0.000 1.155 163 Y CA 1.209 59.146 58.100 -0.272 0.000 1.203 163 Y CB -0.519 37.663 38.460 -0.464 0.000 0.980 163 Y HN 0.202 nan 8.280 nan 0.000 0.530 164 E N -0.475 119.866 120.200 0.235 0.000 2.085 164 E HA -0.170 4.182 4.350 0.003 0.000 0.194 164 E C 2.577 179.340 176.600 0.271 0.000 0.994 164 E CA 1.373 57.928 56.400 0.259 0.000 0.801 164 E CB -0.782 29.064 29.700 0.244 0.000 0.743 164 E HN 0.484 nan 8.360 nan 0.000 0.453 165 G N 0.538 109.495 108.800 0.262 0.000 2.418 165 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 165 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 165 G C 1.506 176.500 174.900 0.156 0.000 1.158 165 G CA 0.781 45.964 45.100 0.138 0.000 0.771 165 G HN 0.147 nan 8.290 nan 0.000 0.545 166 L N 0.375 121.676 121.223 0.130 0.000 2.017 166 L HA -0.098 4.244 4.340 0.003 0.000 0.208 166 L C 3.159 180.211 176.870 0.303 0.000 1.073 166 L CA 1.633 56.537 54.840 0.106 0.000 0.745 166 L CB -1.100 41.001 42.059 0.071 0.000 0.894 166 L HN 0.153 nan 8.230 nan 0.000 0.432 167 T N -1.292 113.481 114.554 0.364 0.000 2.759 167 T HA -0.263 4.089 4.350 0.003 0.000 0.269 167 T C 1.367 176.189 174.700 0.203 0.000 1.042 167 T CA 1.618 63.910 62.100 0.322 0.000 1.140 167 T CB -0.370 68.688 68.868 0.316 0.000 0.864 167 T HN 0.510 nan 8.240 nan 0.000 0.455 168 W N 1.286 122.585 121.300 -0.002 0.000 2.418 168 W HA 0.087 4.749 4.660 0.004 0.000 0.292 168 W C 1.660 178.146 176.519 -0.055 0.000 1.213 168 W CA 0.505 57.759 57.345 -0.151 0.000 1.283 168 W CB -0.372 28.849 29.460 -0.398 0.000 1.119 168 W HN 0.164 nan 8.180 nan 0.000 0.542 169 L N -0.324 121.000 121.223 0.169 0.000 1.994 169 L HA -0.250 4.092 4.340 0.003 0.000 0.208 169 L C 2.550 179.453 176.870 0.054 0.000 1.071 169 L CA 1.928 56.822 54.840 0.091 0.000 0.745 169 L CB -1.445 40.751 42.059 0.228 0.000 0.892 169 L HN -0.145 nan 8.230 nan 0.000 0.431 170 T N -0.551 114.111 114.554 0.180 0.000 2.592 170 T HA -0.264 4.088 4.350 0.003 0.000 0.267 170 T C 2.089 176.795 174.700 0.010 0.000 1.060 170 T CA 2.040 64.222 62.100 0.136 0.000 1.167 170 T CB -0.315 68.640 68.868 0.145 0.000 0.863 170 T HN 0.314 nan 8.240 nan 0.000 0.431 171 S N 1.552 117.188 115.700 -0.107 0.000 2.351 171 S HA -0.084 4.388 4.470 0.003 0.000 0.220 171 S C 1.792 176.218 174.600 -0.289 0.000 1.035 171 S CA 0.998 59.077 58.200 -0.202 0.000 1.031 171 S CB -0.436 62.607 63.200 -0.261 0.000 0.928 171 S HN 0.538 nan 8.310 nan 0.000 0.433 172 N N 0.109 118.492 118.700 -0.529 0.000 2.449 172 N HA -0.006 4.736 4.740 0.003 0.000 0.191 172 N C -0.434 174.945 175.510 -0.220 0.000 1.161 172 N CA 0.146 52.887 53.050 -0.516 0.000 0.863 172 N CB 0.099 37.984 38.487 -1.003 0.000 0.980 172 N HN 0.364 nan 8.380 nan 0.000 0.458 173 Y N 1.927 122.081 120.300 -0.244 0.000 2.849 173 Y HA 0.270 4.822 4.550 0.003 0.000 0.356 173 Y C 0.197 176.029 175.900 -0.114 0.000 1.236 173 Y CA -0.233 57.784 58.100 -0.138 0.000 1.508 173 Y CB -0.772 37.637 38.460 -0.085 0.000 1.619 173 Y HN -0.131 nan 8.280 nan 0.000 0.513 424 L N 0.821 122.032 121.223 -0.019 0.000 2.127 424 L HA 0.043 4.385 4.340 0.003 0.000 0.211 424 L C 1.644 178.502 176.870 -0.020 0.000 1.089 424 L CA 2.485 57.315 54.840 -0.017 0.000 0.757 424 L CB -0.798 41.252 42.059 -0.016 0.000 0.899 424 L HN 0.070 nan 8.230 nan 0.000 0.434 425 T N -0.842 113.698 114.554 -0.024 0.000 2.937 425 T HA -0.118 4.234 4.350 0.003 0.000 0.260 425 T C 1.785 176.467 174.700 -0.030 0.000 1.051 425 T CA 1.031 63.114 62.100 -0.028 0.000 1.141 425 T CB -0.177 68.671 68.868 -0.032 0.000 0.879 425 T HN 0.344 nan 8.240 nan 0.000 0.459 426 K N 1.013 121.395 120.400 -0.030 0.000 2.127 426 K HA -0.190 4.132 4.320 0.003 0.000 0.212 426 K C 2.022 178.605 176.600 -0.028 0.000 1.050 426 K CA 1.360 57.628 56.287 -0.031 0.000 0.929 426 K CB -0.383 32.100 32.500 -0.028 0.000 0.715 426 K HN 0.343 nan 8.250 nan 0.000 0.457 427 L N 0.407 121.615 121.223 -0.024 0.000 2.005 427 L HA -0.185 4.157 4.340 0.003 0.000 0.207 427 L C 2.484 179.342 176.870 -0.021 0.000 1.072 427 L CA 1.014 55.842 54.840 -0.020 0.000 0.744 427 L CB -0.545 41.504 42.059 -0.017 0.000 0.895 427 L HN 0.181 nan 8.230 nan 0.000 0.433 428 L N -0.404 120.806 121.223 -0.022 0.000 2.079 428 L HA -0.243 4.099 4.340 0.003 0.000 0.210 428 L C 2.636 179.490 176.870 -0.027 0.000 1.081 428 L CA 0.857 55.684 54.840 -0.022 0.000 0.752 428 L CB -0.579 41.467 42.059 -0.022 0.000 0.896 428 L HN 0.234 nan 8.230 nan 0.000 0.433 429 I N 0.631 121.181 120.570 -0.034 0.000 2.099 429 I HA -0.311 3.861 4.170 0.003 0.000 0.239 429 I C 2.885 178.980 176.117 -0.036 0.000 1.066 429 I CA 1.903 63.178 61.300 -0.042 0.000 1.324 429 I CB -1.514 36.455 38.000 -0.051 0.000 1.037 429 I HN 0.221 nan 8.210 nan 0.000 0.401 430 A N 0.076 122.878 122.820 -0.031 0.000 1.940 430 A HA -0.205 4.117 4.320 0.003 0.000 0.219 430 A C 2.257 179.829 177.584 -0.020 0.000 1.176 430 A CA 1.486 53.508 52.037 -0.025 0.000 0.631 430 A CB -0.525 18.462 19.000 -0.022 0.000 0.814 430 A HN 0.425 nan 8.150 nan 0.000 0.446 431 E N -0.219 119.970 120.200 -0.018 0.000 2.077 431 E HA -0.126 4.226 4.350 0.003 0.000 0.193 431 E C 2.203 178.796 176.600 -0.013 0.000 0.989 431 E CA 1.405 57.797 56.400 -0.014 0.000 0.800 431 E CB -0.356 29.336 29.700 -0.013 0.000 0.746 431 E HN 0.398 nan 8.360 nan 0.000 0.452 432 V N 1.637 121.541 119.914 -0.018 0.000 2.295 432 V HA -0.254 3.868 4.120 0.003 0.000 0.246 432 V C 2.292 178.378 176.094 -0.014 0.000 1.049 432 V CA 1.730 64.020 62.300 -0.017 0.000 1.024 432 V CB -0.368 31.440 31.823 -0.025 0.000 0.648 432 V HN 0.214 nan 8.190 nan 0.000 0.447 433 K N 0.746 121.134 120.400 -0.019 0.000 2.209 433 K HA -0.130 4.192 4.320 0.003 0.000 0.204 433 K C 2.100 178.696 176.600 -0.007 0.000 1.048 433 K CA 1.702 57.979 56.287 -0.016 0.000 0.940 433 K CB -0.252 32.235 32.500 -0.022 0.000 0.729 433 K HN 0.659 nan 8.250 nan 0.000 0.451 434 S N 0.157 115.854 115.700 -0.006 0.000 2.575 434 S HA 0.109 4.581 4.470 0.003 0.000 0.215 434 S C 0.729 175.331 174.600 0.003 0.000 0.966 434 S CA -0.415 57.784 58.200 -0.001 0.000 0.911 434 S CB 0.109 63.307 63.200 -0.004 0.000 0.780 434 S HN 0.043 nan 8.310 nan 0.000 0.514 435 R N 2.928 123.431 120.500 0.005 0.000 2.811 435 R HA 0.192 4.533 4.340 0.003 0.000 0.265 435 R C -2.583 173.728 176.300 0.017 0.000 1.026 435 R CA -1.520 54.586 56.100 0.011 0.000 1.142 435 R CB -0.714 29.594 30.300 0.013 0.000 1.027 435 R HN 0.246 nan 8.270 nan 0.000 0.465 436 P HA -0.027 nan 4.420 nan 0.000 0.261 436 P C 0.553 177.875 177.300 0.037 0.000 1.203 436 P CA 0.755 63.871 63.100 0.027 0.000 0.767 436 P CB 0.301 32.018 31.700 0.028 0.000 0.785 437 G N 4.346 113.167 108.800 0.035 0.000 2.217 437 G HA2 -0.268 3.694 3.960 0.003 0.000 0.246 437 G HA3 -0.268 3.694 3.960 0.003 0.000 0.246 437 G C 0.824 175.749 174.900 0.042 0.000 0.990 437 G CA -0.193 44.933 45.100 0.044 0.000 0.627 437 G HN 0.473 nan 8.290 nan 0.000 0.522 438 N N 1.078 119.797 118.700 0.032 0.000 2.471 438 N HA 0.209 4.950 4.740 0.003 0.000 0.205 438 N C 1.662 177.183 175.510 0.018 0.000 1.251 438 N CA 1.060 54.124 53.050 0.024 0.000 0.843 438 N CB 0.129 38.624 38.487 0.014 0.000 1.044 438 N HN 0.700 nan 8.380 nan 0.000 0.461 439 S N -2.149 113.564 115.700 0.021 0.000 2.629 439 S HA 0.275 4.747 4.470 0.003 0.000 0.236 439 S C 0.338 174.952 174.600 0.023 0.000 1.010 439 S CA -0.483 57.728 58.200 0.018 0.000 0.981 439 S CB 0.709 63.917 63.200 0.013 0.000 0.919 439 S HN 0.076 nan 8.310 nan 0.000 0.514 440 Q N 0.567 120.386 119.800 0.032 0.000 2.359 440 Q HA 0.402 4.744 4.340 0.003 0.000 0.274 440 Q C -1.160 174.871 176.000 0.051 0.000 1.074 440 Q CA -0.803 55.023 55.803 0.037 0.000 0.810 440 Q CB 2.399 31.159 28.738 0.036 0.000 1.342 440 Q HN 0.420 nan 8.270 nan 0.000 0.427 441 C N 1.213 120.546 119.300 0.056 0.000 2.590 441 C HA 0.006 4.468 4.460 0.003 0.000 0.411 441 C C 2.183 177.235 174.990 0.102 0.000 1.420 441 C CA -0.107 58.955 59.018 0.073 0.000 1.643 441 C CB -0.569 27.214 27.740 0.071 0.000 2.528 441 C HN 1.147 nan 8.230 nan 0.000 0.606 442 C N 4.057 123.430 119.300 0.122 0.000 2.401 442 C HA -0.083 4.379 4.460 0.003 0.000 0.286 442 C C 1.746 176.893 174.990 0.262 0.000 1.332 442 C CA 2.065 61.194 59.018 0.185 0.000 1.795 442 C CB -1.341 26.509 27.740 0.185 0.000 1.922 442 C HN 0.971 nan 8.230 nan 0.000 0.520 443 D N -1.921 118.635 120.400 0.261 0.000 2.473 443 D HA 0.147 4.789 4.640 0.003 0.000 0.230 443 D C 1.409 177.832 176.300 0.205 0.000 1.097 443 D CA 1.101 55.313 54.000 0.353 0.000 0.861 443 D CB -0.045 41.028 40.800 0.455 0.000 1.114 443 D HN 0.705 nan 8.370 nan 0.000 0.500 444 C N -2.228 117.138 119.300 0.110 0.000 4.015 444 C HA 0.661 5.123 4.460 0.003 0.000 0.323 444 C C 1.614 176.613 174.990 0.014 0.000 1.724 444 C CA 0.202 59.235 59.018 0.025 0.000 1.828 444 C CB 0.118 27.874 27.740 0.026 0.000 3.083 444 C HN 0.279 nan 8.230 nan 0.000 0.640 445 G N 1.744 110.568 108.800 0.039 0.000 2.166 445 G HA2 0.087 4.049 3.960 0.003 0.000 0.260 445 G HA3 0.087 4.049 3.960 0.003 0.000 0.260 445 G C 0.476 175.391 174.900 0.024 0.000 0.986 445 G CA 0.568 45.686 45.100 0.030 0.000 0.683 445 G HN 1.800 nan 8.290 nan 0.000 0.527 446 A N 0.005 122.842 122.820 0.028 0.000 2.492 446 A HA 0.715 5.037 4.320 0.003 0.000 0.236 446 A C 1.368 178.968 177.584 0.028 0.000 1.078 446 A CA 0.908 52.960 52.037 0.025 0.000 0.773 446 A CB 0.057 19.074 19.000 0.028 0.000 1.023 446 A HN 2.202 nan 8.150 nan 0.000 0.504 447 A N 2.027 124.861 122.820 0.023 0.000 2.587 447 A HA 0.343 4.665 4.320 0.003 0.000 0.235 447 A C 0.435 178.036 177.584 0.028 0.000 1.044 447 A CA 0.328 52.378 52.037 0.021 0.000 0.754 447 A CB -0.495 18.515 19.000 0.017 0.000 0.968 447 A HN 1.446 nan 8.150 nan 0.000 0.509 448 D N 2.879 123.292 120.400 0.022 0.000 6.725 448 D HA -0.069 4.573 4.640 0.003 0.000 0.164 448 D C -1.860 174.458 176.300 0.029 0.000 1.245 448 D CA 0.020 54.032 54.000 0.021 0.000 0.790 448 D CB -0.815 39.991 40.800 0.010 0.000 1.490 448 D HN 0.362 nan 8.370 nan 0.000 0.862 449 P HA 0.092 nan 4.420 nan 0.000 0.272 449 P C 0.407 177.727 177.300 0.034 0.000 1.230 449 P CA -0.305 62.839 63.100 0.073 0.000 0.788 449 P CB 0.732 32.481 31.700 0.080 0.000 0.949 450 T N -4.347 110.230 114.554 0.039 0.000 3.209 450 T HA 0.251 4.603 4.350 0.003 0.000 0.295 450 T C -0.556 173.929 174.700 -0.359 0.000 0.977 450 T CA -0.316 61.684 62.100 -0.165 0.000 0.922 450 T CB -0.578 68.141 68.868 -0.248 0.000 1.152 450 T HN 0.306 nan 8.240 nan 0.000 0.527 451 W N 2.012 123.274 121.300 -0.063 0.000 2.411 451 W HA 0.715 5.377 4.660 0.003 0.000 0.317 451 W C -0.807 175.644 176.519 -0.114 0.000 1.030 451 W CA -1.263 56.030 57.345 -0.085 0.000 1.239 451 W CB 1.446 30.847 29.460 -0.099 0.000 1.304 451 W HN 0.115 nan 8.180 nan 0.000 0.437 452 L N 3.509 124.774 121.223 0.070 0.000 2.295 452 L HA 0.568 4.910 4.340 0.003 0.000 0.285 452 L C 0.206 177.076 176.870 -0.001 0.000 1.035 452 L CA -0.096 54.744 54.840 0.000 0.000 0.806 452 L CB 1.852 43.892 42.059 -0.032 0.000 1.214 452 L HN 0.247 nan 8.230 nan 0.000 0.426 453 S N 2.118 117.786 115.700 -0.052 0.000 3.036 453 S HA 0.112 4.584 4.470 0.003 0.000 0.301 453 S C 1.436 176.032 174.600 -0.006 0.000 1.205 453 S CA 0.084 58.263 58.200 -0.034 0.000 0.999 453 S CB -0.452 62.711 63.200 -0.062 0.000 1.337 453 S HN 0.939 nan 8.310 nan 0.000 0.515 454 T N 1.624 116.182 114.554 0.007 0.000 2.822 454 T HA -0.189 4.162 4.350 0.003 0.000 0.270 454 T C 1.471 176.180 174.700 0.015 0.000 1.064 454 T CA 1.599 63.703 62.100 0.006 0.000 1.131 454 T CB -0.461 68.409 68.868 0.003 0.000 0.858 454 T HN 0.722 nan 8.240 nan 0.000 0.483 455 N N 1.025 119.737 118.700 0.020 0.000 2.336 455 N HA 0.074 4.816 4.740 0.003 0.000 0.189 455 N C 1.322 176.881 175.510 0.083 0.000 1.113 455 N CA 0.164 53.219 53.050 0.008 0.000 0.858 455 N CB -0.126 38.337 38.487 -0.040 0.000 0.970 455 N HN 0.485 nan 8.380 nan 0.000 0.471 456 L N -1.268 120.025 121.223 0.116 0.000 2.920 456 L HA 0.374 4.716 4.340 0.003 0.000 0.257 456 L C 0.775 177.681 176.870 0.060 0.000 1.150 456 L CA 0.094 55.055 54.840 0.203 0.000 0.959 456 L CB 0.221 42.366 42.059 0.142 0.000 1.321 456 L HN 0.121 nan 8.230 nan 0.000 0.555 457 G N 2.435 111.247 108.800 0.019 0.000 2.350 457 G HA2 -0.196 3.766 3.960 0.003 0.000 0.298 457 G HA3 -0.196 3.766 3.960 0.003 0.000 0.298 457 G C -0.082 174.766 174.900 -0.087 0.000 1.037 457 G CA 0.561 45.653 45.100 -0.012 0.000 1.074 457 G HN 0.333 nan 8.290 nan 0.000 0.511 458 V N -2.647 117.179 119.914 -0.148 0.000 3.141 458 V HA 0.916 5.038 4.120 0.003 0.000 0.312 458 V C 0.022 176.058 176.094 -0.097 0.000 1.157 458 V CA -1.752 60.442 62.300 -0.176 0.000 1.041 458 V CB 2.405 33.989 31.823 -0.399 0.000 1.071 458 V HN 0.432 nan 8.190 nan 0.000 0.441 459 L N 2.320 123.511 121.223 -0.053 0.000 2.362 459 L HA 0.810 5.152 4.340 0.003 0.000 0.275 459 L C -0.120 176.754 176.870 0.007 0.000 0.998 459 L CA -0.300 54.531 54.840 -0.016 0.000 0.820 459 L CB 2.213 44.274 42.059 0.003 0.000 1.270 459 L HN 1.073 nan 8.230 nan 0.000 0.415 460 T N -1.770 112.792 114.554 0.014 0.000 2.907 460 T HA 0.470 4.822 4.350 0.003 0.000 0.292 460 T C 0.140 174.904 174.700 0.107 0.000 1.043 460 T CA -0.901 61.213 62.100 0.023 0.000 1.003 460 T CB 1.689 70.488 68.868 -0.114 0.000 1.084 460 T HN 0.733 nan 8.240 nan 0.000 0.483 461 C N 1.508 120.857 119.300 0.081 0.000 2.700 461 C HA 0.460 4.922 4.460 0.003 0.000 0.397 461 C C 2.125 177.120 174.990 0.008 0.000 1.301 461 C CA -0.747 58.331 59.018 0.101 0.000 2.219 461 C CB -1.218 26.555 27.740 0.056 0.000 2.699 461 C HN 1.036 nan 8.230 nan 0.000 0.669 462 I N 0.894 121.468 120.570 0.007 0.000 2.335 462 I HA -0.207 3.965 4.170 0.003 0.000 0.251 462 I C 2.489 178.422 176.117 -0.307 0.000 1.129 462 I CA 1.645 62.745 61.300 -0.334 0.000 1.402 462 I CB -0.221 37.733 38.000 -0.077 0.000 1.069 462 I HN 0.748 nan 8.210 nan 0.000 0.424 463 Q N -0.038 119.679 119.800 -0.139 0.000 2.016 463 Q HA -0.192 4.150 4.340 0.003 0.000 0.200 463 Q C 2.479 178.427 176.000 -0.086 0.000 0.978 463 Q CA 2.059 57.800 55.803 -0.104 0.000 0.833 463 Q CB -0.617 28.093 28.738 -0.048 0.000 0.895 463 Q HN 0.603 nan 8.270 nan 0.000 0.427 464 C N 0.352 119.626 119.300 -0.042 0.000 2.446 464 C HA -0.088 4.374 4.460 0.003 0.000 0.277 464 C C 3.118 178.102 174.990 -0.011 0.000 1.275 464 C CA 0.928 59.963 59.018 0.028 0.000 1.727 464 C CB -1.090 26.708 27.740 0.096 0.000 2.010 464 C HN 0.621 nan 8.230 nan 0.000 0.486 465 S N 1.268 116.861 115.700 -0.179 0.000 2.393 465 S HA -0.196 4.276 4.470 0.003 0.000 0.234 465 S C 1.982 176.445 174.600 -0.228 0.000 1.064 465 S CA 2.427 60.434 58.200 -0.323 0.000 1.088 465 S CB -0.752 62.032 63.200 -0.694 0.000 0.939 465 S HN 0.655 nan 8.310 nan 0.000 0.448 466 G N 0.347 109.003 108.800 -0.239 0.000 2.422 466 G HA2 -0.126 3.836 3.960 0.003 0.000 0.218 466 G HA3 -0.126 3.836 3.960 0.003 0.000 0.218 466 G C 1.501 176.351 174.900 -0.083 0.000 1.146 466 G CA 1.067 46.057 45.100 -0.183 0.000 0.769 466 G HN 0.528 nan 8.290 nan 0.000 0.547 467 V N 0.567 120.463 119.914 -0.030 0.000 2.343 467 V HA -0.235 3.887 4.120 0.003 0.000 0.247 467 V C 2.450 178.518 176.094 -0.043 0.000 1.051 467 V CA 1.933 64.217 62.300 -0.026 0.000 1.036 467 V CB -0.834 30.990 31.823 0.001 0.000 0.654 467 V HN 0.497 nan 8.190 nan 0.000 0.451 468 H N 0.492 119.478 119.070 -0.139 0.000 2.319 468 H HA -0.162 4.396 4.556 0.003 0.000 0.299 468 H C 2.627 177.896 175.328 -0.097 0.000 1.092 468 H CA 1.977 57.933 56.048 -0.154 0.000 1.302 468 H CB -0.003 29.653 29.762 -0.177 0.000 1.373 468 H HN 0.374 nan 8.280 nan 0.000 0.497 469 R N 0.609 121.130 120.500 0.034 0.000 2.159 469 R HA -0.138 4.204 4.340 0.003 0.000 0.237 469 R C 2.278 178.566 176.300 -0.019 0.000 1.131 469 R CA 1.192 57.289 56.100 -0.005 0.000 0.982 469 R CB -0.077 30.192 30.300 -0.051 0.000 0.868 469 R HN 0.468 nan 8.270 nan 0.000 0.453 470 E N 0.788 120.963 120.200 -0.041 0.000 2.152 470 E HA -0.097 4.255 4.350 0.003 0.000 0.192 470 E C 1.542 178.111 176.600 -0.052 0.000 0.983 470 E CA 0.634 57.002 56.400 -0.053 0.000 0.818 470 E CB 0.131 29.790 29.700 -0.068 0.000 0.758 470 E HN 0.291 nan 8.360 nan 0.000 0.467 471 L N -0.189 120.992 121.223 -0.071 0.000 2.313 471 L HA 0.175 4.516 4.340 0.003 0.000 0.214 471 L C 1.161 178.097 176.870 0.111 0.000 1.119 471 L CA 0.324 55.115 54.840 -0.082 0.000 0.809 471 L CB -0.584 41.334 42.059 -0.234 0.000 0.933 471 L HN 0.252 nan 8.230 nan 0.000 0.449 472 G N -0.333 108.520 108.800 0.088 0.000 2.730 472 G HA2 -0.211 3.751 3.960 0.003 0.000 0.686 472 G HA3 -0.211 3.751 3.960 0.003 0.000 0.686 472 G C 0.315 175.291 174.900 0.125 0.000 1.343 472 G CA -0.392 44.770 45.100 0.103 0.000 0.826 472 G HN 0.058 nan 8.290 nan 0.000 0.582 473 V N -0.969 118.985 119.914 0.067 0.000 3.026 473 V HA -0.045 4.077 4.120 0.003 0.000 0.265 473 V C 2.598 178.700 176.094 0.014 0.000 1.121 473 V CA 2.519 64.844 62.300 0.042 0.000 1.142 473 V CB -0.666 31.166 31.823 0.016 0.000 0.730 473 V HN 0.879 nan 8.190 nan 0.000 0.503 474 R N -0.157 120.340 120.500 -0.005 0.000 2.081 474 R HA -0.101 4.241 4.340 0.003 0.000 0.235 474 R C 2.000 178.163 176.300 -0.227 0.000 1.131 474 R CA 2.313 58.318 56.100 -0.158 0.000 0.960 474 R CB -0.234 29.911 30.300 -0.259 0.000 0.856 474 R HN 0.567 nan 8.270 nan 0.000 0.436 475 F N -1.335 118.640 119.950 0.042 0.000 2.437 475 F HA 0.223 4.752 4.527 0.004 0.000 0.288 475 F C 0.742 176.585 175.800 0.073 0.000 1.085 475 F CA 0.107 58.158 58.000 0.085 0.000 1.430 475 F CB 0.488 39.514 39.000 0.045 0.000 1.120 475 F HN -0.130 nan 8.300 nan 0.000 0.556 476 S N -0.048 115.779 115.700 0.212 0.000 2.649 476 S HA 0.500 4.972 4.470 0.003 0.000 0.274 476 S C -1.049 173.611 174.600 0.100 0.000 1.176 476 S CA -0.719 57.570 58.200 0.148 0.000 0.988 476 S CB 0.776 64.080 63.200 0.174 0.000 1.071 476 S HN 0.111 nan 8.310 nan 0.000 0.478 477 R N 3.726 124.267 120.500 0.068 0.000 2.215 477 R HA 0.444 4.786 4.340 0.003 0.000 0.337 477 R C -0.382 175.950 176.300 0.055 0.000 1.010 477 R CA -0.526 55.604 56.100 0.050 0.000 0.871 477 R CB 0.932 31.248 30.300 0.027 0.000 1.134 477 R HN 0.495 nan 8.270 nan 0.000 0.477 478 M N 2.827 122.471 119.600 0.072 0.000 2.188 478 M HA 0.270 4.752 4.480 0.003 0.000 0.357 478 M C -0.167 176.225 176.300 0.155 0.000 1.204 478 M CA -0.125 55.241 55.300 0.109 0.000 1.095 478 M CB 1.407 34.074 32.600 0.112 0.000 1.604 478 M HN 0.365 nan 8.290 nan 0.000 0.464 479 Q N 0.870 120.756 119.800 0.143 0.000 2.423 479 Q HA 0.450 4.792 4.340 0.003 0.000 0.278 479 Q C -0.785 175.200 176.000 -0.025 0.000 1.097 479 Q CA -0.491 55.363 55.803 0.086 0.000 0.809 479 Q CB 2.702 31.443 28.738 0.005 0.000 1.391 479 Q HN 0.714 nan 8.270 nan 0.000 0.428 480 S N 0.968 116.476 115.700 -0.319 0.000 2.525 480 S HA 0.331 4.803 4.470 0.003 0.000 0.278 480 S C 1.114 175.437 174.600 -0.462 0.000 1.234 480 S CA -0.410 57.286 58.200 -0.840 0.000 1.058 480 S CB 0.391 62.758 63.200 -1.388 0.000 0.983 480 S HN 0.609 nan 8.310 nan 0.000 0.495 481 L N 3.732 124.699 121.223 -0.427 0.000 2.156 481 L HA -0.009 4.333 4.340 0.003 0.000 0.208 481 L C 2.457 179.181 176.870 -0.244 0.000 1.095 481 L CA 1.077 55.763 54.840 -0.258 0.000 0.770 481 L CB -0.605 41.335 42.059 -0.199 0.000 0.914 481 L HN 0.674 nan 8.230 nan 0.000 0.439 482 T N -0.592 113.771 114.554 -0.319 0.000 2.978 482 T HA 0.055 4.407 4.350 0.003 0.000 0.262 482 T C 1.742 176.314 174.700 -0.213 0.000 1.063 482 T CA 0.887 62.847 62.100 -0.234 0.000 1.140 482 T CB 0.162 68.896 68.868 -0.223 0.000 0.886 482 T HN 0.178 nan 8.240 nan 0.000 0.470 483 L N -0.398 120.653 121.223 -0.287 0.000 2.749 483 L HA 0.326 4.668 4.340 0.003 0.000 0.242 483 L C 0.140 176.917 176.870 -0.154 0.000 1.103 483 L CA 0.119 54.840 54.840 -0.199 0.000 0.906 483 L CB 0.473 42.422 42.059 -0.184 0.000 1.228 483 L HN 0.086 nan 8.230 nan 0.000 0.517 484 D N 0.841 121.135 120.400 -0.176 0.000 2.181 484 D HA 0.308 4.950 4.640 0.003 0.000 0.248 484 D C -0.680 175.564 176.300 -0.094 0.000 1.020 484 D CA -0.343 53.591 54.000 -0.109 0.000 0.891 484 D CB 3.182 43.930 40.800 -0.085 0.000 1.187 484 D HN -0.110 nan 8.370 nan 0.000 0.443 485 L N 2.680 123.861 121.223 -0.070 0.000 2.283 485 L HA 0.258 4.600 4.340 0.003 0.000 0.287 485 L C -0.900 175.940 176.870 -0.049 0.000 1.073 485 L CA -0.245 54.559 54.840 -0.059 0.000 0.822 485 L CB 0.066 42.095 42.059 -0.051 0.000 1.186 485 L HN 0.143 nan 8.230 nan 0.000 0.436 486 L N 5.282 126.473 121.223 -0.052 0.000 2.296 486 L HA 0.539 4.881 4.340 0.003 0.000 0.286 486 L C 0.787 177.636 176.870 -0.035 0.000 1.023 486 L CA -0.512 54.301 54.840 -0.044 0.000 0.812 486 L CB 1.526 43.552 42.059 -0.054 0.000 1.223 486 L HN 0.617 nan 8.230 nan 0.000 0.421 487 G N 2.764 111.547 108.800 -0.028 0.000 2.539 487 G HA2 0.294 4.256 3.960 0.003 0.000 0.258 487 G HA3 0.294 4.256 3.960 0.003 0.000 0.258 487 G C -1.969 172.918 174.900 -0.022 0.000 1.202 487 G CA -0.992 44.095 45.100 -0.023 0.000 0.851 487 G HN 0.444 nan 8.290 nan 0.000 0.556 488 P HA -0.155 nan 4.420 nan 0.000 0.216 488 P C 2.235 179.526 177.300 -0.015 0.000 1.153 488 P CA 1.647 64.736 63.100 -0.018 0.000 0.858 488 P CB 0.225 31.916 31.700 -0.015 0.000 0.789 489 S N -0.674 115.018 115.700 -0.014 0.000 2.399 489 S HA -0.199 4.273 4.470 0.003 0.000 0.231 489 S C 1.750 176.343 174.600 -0.012 0.000 1.022 489 S CA 1.296 59.488 58.200 -0.013 0.000 0.983 489 S CB -0.805 62.387 63.200 -0.012 0.000 0.803 489 S HN 0.200 nan 8.310 nan 0.000 0.480 490 E N 0.150 120.342 120.200 -0.014 0.000 2.274 490 E HA 0.016 4.368 4.350 0.003 0.000 0.194 490 E C 1.542 178.134 176.600 -0.013 0.000 0.996 490 E CA 0.739 57.131 56.400 -0.014 0.000 0.840 490 E CB -0.078 29.612 29.700 -0.017 0.000 0.772 490 E HN 0.506 nan 8.360 nan 0.000 0.491 491 L N 0.543 121.757 121.223 -0.015 0.000 2.591 491 L HA -0.016 4.326 4.340 0.003 0.000 0.228 491 L C 1.828 178.694 176.870 -0.007 0.000 1.133 491 L CA -0.349 54.482 54.840 -0.015 0.000 0.880 491 L CB 0.023 42.070 42.059 -0.020 0.000 1.033 491 L HN 0.149 nan 8.230 nan 0.000 0.450 492 L N 0.396 121.617 121.223 -0.004 0.000 1.951 492 L HA -0.272 4.070 4.340 0.003 0.000 0.222 492 L C 2.333 179.208 176.870 0.009 0.000 1.078 492 L CA 2.099 56.940 54.840 0.001 0.000 0.778 492 L CB -0.653 41.407 42.059 0.001 0.000 0.893 492 L HN 0.149 nan 8.230 nan 0.000 0.436 493 L N -1.139 120.098 121.223 0.023 0.000 2.079 493 L HA -0.248 4.094 4.340 0.003 0.000 0.210 493 L C 2.580 179.465 176.870 0.025 0.000 1.081 493 L CA 1.200 56.064 54.840 0.040 0.000 0.752 493 L CB -0.873 41.238 42.059 0.086 0.000 0.896 493 L HN 0.432 nan 8.230 nan 0.000 0.433 494 A N 0.053 122.879 122.820 0.010 0.000 1.908 494 A HA -0.189 4.133 4.320 0.003 0.000 0.218 494 A C 2.164 179.748 177.584 -0.001 0.000 1.181 494 A CA 1.520 53.556 52.037 -0.003 0.000 0.627 494 A CB -0.696 18.296 19.000 -0.014 0.000 0.818 494 A HN 0.396 nan 8.150 nan 0.000 0.445 495 L N -0.469 120.753 121.223 -0.001 0.000 2.610 495 L HA 0.012 4.354 4.340 0.003 0.000 0.232 495 L C 1.287 178.159 176.870 0.003 0.000 1.149 495 L CA 0.399 55.238 54.840 -0.002 0.000 0.872 495 L CB -0.098 41.958 42.059 -0.005 0.000 0.992 495 L HN 0.421 nan 8.230 nan 0.000 0.447 496 N N -1.767 116.938 118.700 0.007 0.000 2.143 496 N HA 0.120 4.862 4.740 0.003 0.000 0.222 496 N C 0.939 176.457 175.510 0.013 0.000 1.264 496 N CA 0.162 53.216 53.050 0.006 0.000 0.897 496 N CB 1.144 39.632 38.487 0.001 0.000 1.092 496 N HN 0.238 nan 8.380 nan 0.000 0.516 497 M N -0.206 119.410 119.600 0.026 0.000 3.204 497 M HA 0.381 4.863 4.480 0.003 0.000 0.189 497 M C 0.133 176.469 176.300 0.059 0.000 1.723 497 M CA 1.133 56.465 55.300 0.053 0.000 1.510 497 M CB 0.360 33.009 32.600 0.082 0.000 0.954 497 M HN 0.020 nan 8.290 nan 0.000 0.583 498 G N 1.057 109.885 108.800 0.047 0.000 2.781 498 G HA2 -0.230 3.732 3.960 0.003 0.000 0.683 498 G HA3 -0.230 3.732 3.960 0.003 0.000 0.683 498 G C -0.390 174.564 174.900 0.091 0.000 1.390 498 G CA -0.127 45.001 45.100 0.047 0.000 0.850 498 G HN 0.578 nan 8.290 nan 0.000 0.557 499 N N -0.606 118.145 118.700 0.085 0.000 2.270 499 N HA -0.026 4.716 4.740 0.003 0.000 0.181 499 N C 2.483 178.100 175.510 0.179 0.000 1.016 499 N CA 1.881 55.012 53.050 0.135 0.000 0.870 499 N CB -0.274 38.273 38.487 0.101 0.000 0.979 499 N HN 0.609 nan 8.380 nan 0.000 0.431 500 T N 0.147 114.774 114.554 0.122 0.000 2.809 500 T HA 0.005 4.357 4.350 0.003 0.000 0.260 500 T C 2.074 176.837 174.700 0.106 0.000 1.039 500 T CA 1.018 63.179 62.100 0.101 0.000 1.141 500 T CB -0.226 68.681 68.868 0.064 0.000 0.869 500 T HN 0.143 nan 8.240 nan 0.000 0.437 501 S N 1.319 117.082 115.700 0.104 0.000 2.359 501 S HA -0.129 4.343 4.470 0.003 0.000 0.223 501 S C 1.647 176.318 174.600 0.119 0.000 1.039 501 S CA 1.354 59.608 58.200 0.090 0.000 1.042 501 S CB -0.614 62.633 63.200 0.080 0.000 0.915 501 S HN 0.463 nan 8.310 nan 0.000 0.439 502 F N 3.183 123.150 119.950 0.028 0.000 2.046 502 F HA -0.150 4.378 4.527 0.003 0.000 0.297 502 F C 2.169 177.998 175.800 0.048 0.000 1.123 502 F CA 1.573 59.600 58.000 0.046 0.000 1.199 502 F CB -0.488 38.566 39.000 0.091 0.000 0.972 502 F HN 0.129 nan 8.300 nan 0.000 0.474 503 N N 0.512 119.343 118.700 0.218 0.000 2.223 503 N HA -0.214 4.528 4.740 0.003 0.000 0.185 503 N C 1.887 177.400 175.510 0.005 0.000 1.016 503 N CA 1.266 54.377 53.050 0.102 0.000 0.863 503 N CB -0.631 37.958 38.487 0.170 0.000 0.983 503 N HN 0.534 nan 8.380 nan 0.000 0.429 504 E N 0.708 120.916 120.200 0.014 0.000 2.187 504 E HA -0.158 4.194 4.350 0.003 0.000 0.199 504 E C 1.411 177.981 176.600 -0.051 0.000 1.004 504 E CA 1.038 57.433 56.400 -0.008 0.000 0.813 504 E CB 0.318 30.020 29.700 0.002 0.000 0.736 504 E HN 0.124 nan 8.360 nan 0.000 0.468 505 V N 0.091 119.936 119.914 -0.115 0.000 2.492 505 V HA -0.118 4.003 4.120 0.003 0.000 0.241 505 V C 2.204 178.182 176.094 -0.194 0.000 1.041 505 V CA 0.905 63.109 62.300 -0.160 0.000 1.057 505 V CB -0.162 31.531 31.823 -0.215 0.000 0.711 505 V HN 0.274 nan 8.190 nan 0.000 0.468 506 M N -0.276 119.143 119.600 -0.302 0.000 2.435 506 M HA 0.122 4.604 4.480 0.003 0.000 0.265 506 M C 1.323 177.575 176.300 -0.079 0.000 1.104 506 M CA 1.118 56.242 55.300 -0.293 0.000 1.140 506 M CB -0.537 31.713 32.600 -0.583 0.000 1.372 506 M HN 0.378 nan 8.290 nan 0.000 0.456 507 E N -0.109 120.079 120.200 -0.021 0.000 2.585 507 E HA 0.310 4.662 4.350 0.003 0.000 0.206 507 E C 1.371 178.001 176.600 0.050 0.000 1.007 507 E CA -0.212 56.228 56.400 0.067 0.000 1.028 507 E CB 0.449 30.198 29.700 0.081 0.000 1.087 507 E HN 0.258 nan 8.360 nan 0.000 0.455 508 A N 2.022 124.855 122.820 0.022 0.000 1.842 508 A HA -0.260 4.062 4.320 0.003 0.000 0.217 508 A C 1.881 179.488 177.584 0.038 0.000 1.206 508 A CA 1.432 53.478 52.037 0.014 0.000 0.630 508 A CB -0.543 18.451 19.000 -0.011 0.000 0.839 508 A HN 0.358 nan 8.150 nan 0.000 0.447 509 Q N -0.434 119.403 119.800 0.062 0.000 2.639 509 Q HA 0.505 4.847 4.340 0.003 0.000 0.301 509 Q C -0.669 175.394 176.000 0.105 0.000 1.029 509 Q CA -0.252 55.594 55.803 0.073 0.000 0.936 509 Q CB -0.442 28.335 28.738 0.064 0.000 1.354 509 Q HN 0.352 nan 8.270 nan 0.000 0.417 510 L N 2.389 123.653 121.223 0.069 0.000 2.305 510 L HA 0.540 4.881 4.340 0.003 0.000 0.284 510 L C -2.340 174.532 176.870 0.003 0.000 1.013 510 L CA -2.219 52.635 54.840 0.024 0.000 0.819 510 L CB 1.099 43.136 42.059 -0.036 0.000 1.227 510 L HN 0.235 nan 8.230 nan 0.000 0.417 511 P HA 0.220 nan 4.420 nan 0.000 0.271 511 P C 0.089 177.380 177.300 -0.015 0.000 1.218 511 P CA -0.242 62.862 63.100 0.006 0.000 0.780 511 P CB 1.136 32.825 31.700 -0.018 0.000 0.901 512 S N -0.010 115.715 115.700 0.042 0.000 2.383 512 S HA -0.087 4.385 4.470 0.003 0.000 0.227 512 S C 1.092 175.718 174.600 0.043 0.000 1.026 512 S CA 0.779 58.999 58.200 0.033 0.000 0.981 512 S CB -0.660 62.569 63.200 0.049 0.000 0.818 512 S HN 0.734 nan 8.310 nan 0.000 0.472 513 H N -0.297 118.756 119.070 -0.027 0.000 2.580 513 H HA 0.451 5.009 4.556 0.003 0.000 0.322 513 H C 1.095 176.403 175.328 -0.034 0.000 1.082 513 H CA 0.401 56.432 56.048 -0.028 0.000 1.383 513 H CB 0.414 30.165 29.762 -0.019 0.000 1.450 513 H HN 0.306 nan 8.280 nan 0.000 0.505 514 G N 2.910 111.598 108.800 -0.187 0.000 2.196 514 G HA2 -0.297 3.665 3.960 0.003 0.000 0.268 514 G HA3 -0.297 3.665 3.960 0.003 0.000 0.268 514 G C 0.781 175.548 174.900 -0.223 0.000 0.975 514 G CA 0.388 45.355 45.100 -0.223 0.000 0.648 514 G HN 1.109 nan 8.290 nan 0.000 0.538 515 G N 0.461 109.125 108.800 -0.226 0.000 2.265 515 G HA2 0.395 4.357 3.960 0.003 0.000 0.240 515 G HA3 0.395 4.357 3.960 0.003 0.000 0.240 515 G C -0.373 174.371 174.900 -0.259 0.000 1.270 515 G CA 0.084 45.051 45.100 -0.222 0.000 0.901 515 G HN 0.219 nan 8.290 nan 0.000 0.507 516 P HA -0.061 nan 4.420 nan 0.000 0.229 516 P C 0.797 177.757 177.300 -0.566 0.000 1.150 516 P CA 0.653 63.588 63.100 -0.275 0.000 0.765 516 P CB 0.219 31.855 31.700 -0.108 0.000 0.783 517 K N 1.707 121.633 120.400 -0.790 0.000 2.419 517 K HA 0.057 4.379 4.320 0.003 0.000 0.282 517 K C -1.880 174.413 176.600 -0.511 0.000 1.056 517 K CA -1.339 54.333 56.287 -1.025 0.000 1.035 517 K CB 0.141 32.232 32.500 -0.683 0.000 0.921 517 K HN 0.065 nan 8.250 nan 0.000 0.472 518 P HA 0.034 nan 4.420 nan 0.000 0.275 518 P C -0.744 176.481 177.300 -0.125 0.000 1.266 518 P CA -0.488 62.493 63.100 -0.197 0.000 0.793 518 P CB 0.997 32.626 31.700 -0.119 0.000 1.074 519 S N -1.459 114.194 115.700 -0.078 0.000 2.704 519 S HA 0.554 5.026 4.470 0.003 0.000 0.305 519 S C 1.455 176.038 174.600 -0.027 0.000 1.107 519 S CA -0.102 58.069 58.200 -0.049 0.000 0.993 519 S CB 0.969 64.143 63.200 -0.043 0.000 1.110 519 S HN 0.525 nan 8.310 nan 0.000 0.534 520 A N 0.956 123.767 122.820 -0.015 0.000 1.944 520 A HA -0.196 4.125 4.320 0.003 0.000 0.222 520 A C 0.868 178.447 177.584 -0.008 0.000 1.237 520 A CA 2.407 54.441 52.037 -0.005 0.000 0.668 520 A CB -1.231 17.768 19.000 -0.002 0.000 0.830 520 A HN 1.007 nan 8.150 nan 0.000 0.471 521 E N -0.175 120.017 120.200 -0.014 0.000 3.568 521 E HA 0.510 4.862 4.350 0.003 0.000 0.213 521 E C -0.601 175.988 176.600 -0.019 0.000 1.197 521 E CA -0.115 56.276 56.400 -0.015 0.000 1.126 521 E CB 0.532 30.224 29.700 -0.013 0.000 1.285 521 E HN 0.200 nan 8.360 nan 0.000 0.418 522 S N 1.622 117.309 115.700 -0.022 0.000 2.632 522 S HA 0.237 4.709 4.470 0.003 0.000 0.271 522 S C 0.076 174.665 174.600 -0.018 0.000 1.260 522 S CA -0.986 57.199 58.200 -0.024 0.000 1.010 522 S CB 0.598 63.778 63.200 -0.033 0.000 0.965 522 S HN 0.598 nan 8.310 nan 0.000 0.534 523 D N 0.917 121.307 120.400 -0.017 0.000 2.357 523 D HA -0.003 4.639 4.640 0.003 0.000 0.242 523 D C 1.022 177.315 176.300 -0.012 0.000 1.153 523 D CA -0.434 53.556 54.000 -0.016 0.000 0.918 523 D CB 0.432 41.223 40.800 -0.015 0.000 1.181 523 D HN 0.228 nan 8.370 nan 0.000 0.435 524 M N 1.558 121.148 119.600 -0.017 0.000 2.267 524 M HA -0.073 4.409 4.480 0.003 0.000 0.263 524 M C 2.029 178.326 176.300 -0.005 0.000 1.063 524 M CA 1.360 56.652 55.300 -0.015 0.000 1.090 524 M CB -1.416 31.166 32.600 -0.031 0.000 1.392 524 M HN 0.760 nan 8.290 nan 0.000 0.422 525 G N 0.086 108.883 108.800 -0.006 0.000 2.587 525 G HA2 -0.258 3.704 3.960 0.003 0.000 0.217 525 G HA3 -0.258 3.704 3.960 0.003 0.000 0.217 525 G C 1.430 176.339 174.900 0.015 0.000 1.240 525 G CA 1.819 46.919 45.100 0.001 0.000 0.794 525 G HN 0.435 nan 8.290 nan 0.000 0.580 526 T N 0.389 114.952 114.554 0.014 0.000 2.788 526 T HA -0.045 4.307 4.350 0.003 0.000 0.268 526 T C 2.381 177.116 174.700 0.058 0.000 1.044 526 T CA 1.146 63.262 62.100 0.027 0.000 1.139 526 T CB -0.135 68.733 68.868 -0.000 0.000 0.867 526 T HN 0.213 nan 8.240 nan 0.000 0.454 527 R N 0.733 121.262 120.500 0.047 0.000 2.113 527 R HA -0.100 4.242 4.340 0.003 0.000 0.231 527 R C 2.750 179.123 176.300 0.122 0.000 1.129 527 R CA 1.715 57.864 56.100 0.082 0.000 0.915 527 R CB -0.326 30.003 30.300 0.047 0.000 0.837 527 R HN 0.256 nan 8.270 nan 0.000 0.430 528 R N 0.743 121.283 120.500 0.067 0.000 2.112 528 R HA -0.216 4.126 4.340 0.003 0.000 0.242 528 R C 1.566 177.904 176.300 0.063 0.000 1.137 528 R CA 2.397 58.524 56.100 0.045 0.000 0.944 528 R CB -0.418 29.886 30.300 0.007 0.000 0.857 528 R HN 0.240 nan 8.270 nan 0.000 0.435 529 D N -0.602 119.844 120.400 0.076 0.000 2.116 529 D HA -0.218 4.424 4.640 0.003 0.000 0.193 529 D C 1.633 178.024 176.300 0.151 0.000 0.998 529 D CA 1.489 55.541 54.000 0.086 0.000 0.836 529 D CB -0.616 40.236 40.800 0.086 0.000 0.951 529 D HN 0.347 nan 8.370 nan 0.000 0.449 530 Y N 1.293 121.645 120.300 0.088 0.000 2.114 530 Y HA -0.162 4.390 4.550 0.004 0.000 0.284 530 Y C 2.242 178.266 175.900 0.206 0.000 1.143 530 Y CA 1.371 59.562 58.100 0.152 0.000 1.135 530 Y CB -0.520 37.975 38.460 0.057 0.000 0.980 530 Y HN -0.081 nan 8.280 nan 0.000 0.499 531 I N -0.271 120.358 120.570 0.099 0.000 2.264 531 I HA -0.347 3.825 4.170 0.003 0.000 0.248 531 I C 2.586 178.727 176.117 0.040 0.000 1.111 531 I CA 1.854 63.205 61.300 0.085 0.000 1.382 531 I CB -0.381 37.725 38.000 0.175 0.000 1.060 531 I HN 0.357 nan 8.210 nan 0.000 0.418 532 M N 0.451 120.035 119.600 -0.027 0.000 2.099 532 M HA -0.157 4.325 4.480 0.003 0.000 0.262 532 M C 2.431 178.651 176.300 -0.133 0.000 1.067 532 M CA 2.011 57.246 55.300 -0.108 0.000 1.124 532 M CB -0.144 32.393 32.600 -0.106 0.000 1.353 532 M HN 0.274 nan 8.290 nan 0.000 0.410 533 A N 0.132 122.893 122.820 -0.099 0.000 1.908 533 A HA -0.239 4.083 4.320 0.003 0.000 0.218 533 A C 2.119 179.547 177.584 -0.259 0.000 1.181 533 A CA 2.136 54.067 52.037 -0.176 0.000 0.627 533 A CB -0.770 18.166 19.000 -0.106 0.000 0.818 533 A HN 0.557 nan 8.150 nan 0.000 0.445 534 K N -1.796 118.500 120.400 -0.173 0.000 2.002 534 K HA -0.161 4.160 4.320 0.003 0.000 0.209 534 K C 1.767 178.275 176.600 -0.153 0.000 1.048 534 K CA 1.911 58.082 56.287 -0.194 0.000 0.930 534 K CB -0.283 31.966 32.500 -0.418 0.000 0.714 534 K HN 0.567 nan 8.250 nan 0.000 0.438 535 Y N -0.625 119.656 120.300 -0.032 0.000 2.436 535 Y HA -0.009 4.543 4.550 0.003 0.000 0.288 535 Y C 2.023 177.843 175.900 -0.133 0.000 1.112 535 Y CA 0.189 58.337 58.100 0.079 0.000 1.220 535 Y CB 0.407 38.885 38.460 0.029 0.000 1.073 535 Y HN -0.144 nan 8.280 nan 0.000 0.552 536 V N -0.390 119.393 119.914 -0.219 0.000 2.374 536 V HA -0.130 3.992 4.120 0.003 0.000 0.241 536 V C 2.045 177.866 176.094 -0.456 0.000 1.034 536 V CA 1.720 63.751 62.300 -0.448 0.000 1.037 536 V CB -0.088 31.363 31.823 -0.621 0.000 0.682 536 V HN 0.293 nan 8.190 nan 0.000 0.463 537 E N -1.170 118.813 120.200 -0.361 0.000 2.318 537 E HA -0.097 4.255 4.350 0.003 0.000 0.193 537 E C 0.384 176.826 176.600 -0.264 0.000 0.998 537 E CA 0.388 56.608 56.400 -0.300 0.000 0.859 537 E CB 0.134 29.689 29.700 -0.243 0.000 0.812 537 E HN 0.797 nan 8.360 nan 0.000 0.492 538 H N -1.436 117.496 119.070 -0.231 0.000 2.936 538 H HA -0.149 4.408 4.556 0.003 0.000 0.276 538 H C 1.345 176.470 175.328 -0.339 0.000 1.216 538 H CA 0.456 56.357 56.048 -0.246 0.000 1.132 538 H CB -0.903 28.741 29.762 -0.195 0.000 1.303 538 H HN 0.105 nan 8.280 nan 0.000 0.370 539 R N 0.101 120.323 120.500 -0.463 0.000 2.103 539 R HA -0.136 4.206 4.340 0.003 0.000 0.242 539 R C 0.857 176.836 176.300 -0.536 0.000 1.142 539 R CA 1.979 57.690 56.100 -0.647 0.000 0.960 539 R CB -0.208 29.481 30.300 -1.018 0.000 0.858 539 R HN 0.308 nan 8.270 nan 0.000 0.439 540 F N 0.109 120.026 119.950 -0.055 0.000 2.701 540 F HA 0.339 4.869 4.527 0.004 0.000 0.295 540 F C 0.580 176.340 175.800 -0.067 0.000 1.165 540 F CA -0.695 57.279 58.000 -0.042 0.000 1.399 540 F CB 0.276 39.267 39.000 -0.014 0.000 0.996 540 F HN -0.077 nan 8.300 nan 0.000 0.513 541 A N 0.757 123.570 122.820 -0.012 0.000 2.312 541 A HA 0.584 4.906 4.320 0.003 0.000 0.328 541 A C 0.167 177.716 177.584 -0.058 0.000 1.158 541 A CA -0.887 51.109 52.037 -0.067 0.000 0.821 541 A CB 0.585 19.486 19.000 -0.165 0.000 1.170 541 A HN 0.361 nan 8.150 nan 0.000 0.490 542 R N 0.424 120.889 120.500 -0.059 0.000 2.504 542 R HA 0.148 4.490 4.340 0.003 0.000 0.291 542 R C -0.144 176.122 176.300 -0.056 0.000 0.974 542 R CA 0.480 56.553 56.100 -0.046 0.000 1.077 542 R CB 0.116 30.389 30.300 -0.045 0.000 0.926 542 R HN 0.670 nan 8.270 nan 0.000 0.407 543 R N 3.125 123.599 120.500 -0.042 0.000 2.589 543 R HA 0.511 4.853 4.340 0.003 0.000 0.293 543 R C -1.596 174.684 176.300 -0.034 0.000 0.963 543 R CA -0.200 55.873 56.100 -0.045 0.000 0.905 543 R CB 1.169 31.445 30.300 -0.041 0.000 1.144 543 R HN 0.844 nan 8.270 nan 0.000 0.459 544 C N 0.937 120.216 119.300 -0.036 0.000 3.145 544 C HA 0.344 4.806 4.460 0.003 0.000 0.390 544 C C -0.367 174.608 174.990 -0.026 0.000 1.061 544 C CA -0.677 58.326 59.018 -0.026 0.000 1.327 544 C CB -0.799 26.930 27.740 -0.018 0.000 1.697 544 C HN 1.087 nan 8.230 nan 0.000 0.505 548 P HA -0.186 nan 4.420 nan 0.000 0.218 548 P C 1.244 178.612 177.300 0.113 0.000 1.148 548 P CA 1.144 64.295 63.100 0.086 0.000 0.822 548 P CB 0.484 32.218 31.700 0.058 0.000 0.784 549 Q N 0.541 120.381 119.800 0.068 0.000 1.967 549 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 549 Q C 2.266 178.330 176.000 0.108 0.000 0.985 549 Q CA 1.823 57.662 55.803 0.060 0.000 0.839 549 Q CB -0.746 28.004 28.738 0.021 0.000 0.906 549 Q HN 0.033 nan 8.270 nan 0.000 0.423 550 R N -0.340 120.212 120.500 0.087 0.000 2.105 550 R HA -0.147 4.195 4.340 0.003 0.000 0.239 550 R C 2.353 178.728 176.300 0.124 0.000 1.135 550 R CA 1.353 57.506 56.100 0.089 0.000 0.967 550 R CB -0.650 29.686 30.300 0.061 0.000 0.861 550 R HN 0.329 nan 8.270 nan 0.000 0.442 551 L N 0.351 121.662 121.223 0.147 0.000 2.046 551 L HA -0.191 4.151 4.340 0.003 0.000 0.208 551 L C 1.999 178.974 176.870 0.175 0.000 1.077 551 L CA 1.655 56.593 54.840 0.163 0.000 0.747 551 L CB -0.609 41.563 42.059 0.188 0.000 0.896 551 L HN 0.323 nan 8.230 nan 0.000 0.432 552 W N 0.019 121.339 121.300 0.034 0.000 2.363 552 W HA -0.190 4.472 4.660 0.002 0.000 0.296 552 W C 2.123 178.648 176.519 0.009 0.000 1.212 552 W CA 2.066 59.422 57.345 0.018 0.000 1.260 552 W CB -0.511 28.956 29.460 0.011 0.000 1.131 552 W HN 0.227 nan 8.180 nan 0.000 0.530 553 T N 0.705 115.431 114.554 0.287 0.000 2.770 553 T HA -0.088 4.264 4.350 0.003 0.000 0.263 553 T C 2.110 176.869 174.700 0.099 0.000 1.039 553 T CA 1.949 64.154 62.100 0.177 0.000 1.142 553 T CB -0.818 68.121 68.868 0.118 0.000 0.868 553 T HN 0.120 nan 8.240 nan 0.000 0.435 554 A N 1.361 124.228 122.820 0.078 0.000 1.883 554 A HA -0.062 4.260 4.320 0.003 0.000 0.217 554 A C 2.301 179.890 177.584 0.009 0.000 1.186 554 A CA 1.369 53.429 52.037 0.039 0.000 0.624 554 A CB -0.963 18.062 19.000 0.042 0.000 0.822 554 A HN 0.482 nan 8.150 nan 0.000 0.444 555 I N -0.336 120.229 120.570 -0.010 0.000 2.091 555 I HA -0.396 3.776 4.170 0.003 0.000 0.239 555 I C 2.520 178.598 176.117 -0.065 0.000 1.061 555 I CA 1.788 63.047 61.300 -0.068 0.000 1.317 555 I CB -0.432 37.479 38.000 -0.149 0.000 1.031 555 I HN 0.425 nan 8.210 nan 0.000 0.401 556 C N 0.265 119.537 119.300 -0.046 0.000 2.446 556 C HA -0.058 4.404 4.460 0.003 0.000 0.279 556 C C 2.419 177.408 174.990 -0.002 0.000 1.366 556 C CA 0.281 59.285 59.018 -0.024 0.000 1.763 556 C CB -1.482 26.274 27.740 0.027 0.000 1.929 556 C HN 0.526 nan 8.230 nan 0.000 0.509 557 N N 0.782 119.488 118.700 0.011 0.000 2.453 557 N HA -0.070 4.672 4.740 0.003 0.000 0.183 557 N C 0.571 176.078 175.510 -0.006 0.000 1.041 557 N CA 0.621 53.677 53.050 0.009 0.000 0.900 557 N CB -0.232 38.265 38.487 0.017 0.000 0.961 557 N HN 0.457 nan 8.380 nan 0.000 0.443 558 R N -0.055 120.434 120.500 -0.019 0.000 3.423 558 R HA -0.164 4.178 4.340 0.003 0.000 0.271 558 R C -0.842 175.442 176.300 -0.027 0.000 1.093 558 R CA 0.543 56.626 56.100 -0.028 0.000 0.730 558 R CB -2.437 27.847 30.300 -0.026 0.000 1.190 558 R HN 0.107 nan 8.270 nan 0.000 0.437 559 D N 0.371 120.757 120.400 -0.023 0.000 2.563 559 D HA 0.124 4.765 4.640 0.003 0.000 0.222 559 D C 1.045 177.319 176.300 -0.042 0.000 1.145 559 D CA -0.439 53.547 54.000 -0.023 0.000 1.001 559 D CB 0.447 41.242 40.800 -0.009 0.000 1.049 559 D HN 0.161 nan 8.370 nan 0.000 0.515 560 L N 3.365 124.552 121.223 -0.060 0.000 2.051 560 L HA -0.167 4.175 4.340 0.003 0.000 0.214 560 L C 1.657 178.446 176.870 -0.135 0.000 1.076 560 L CA 1.666 56.443 54.840 -0.106 0.000 0.758 560 L CB -0.541 41.458 42.059 -0.100 0.000 0.890 560 L HN 0.405 nan 8.230 nan 0.000 0.433 561 L N -1.378 119.791 121.223 -0.090 0.000 2.275 561 L HA -0.093 4.249 4.340 0.003 0.000 0.215 561 L C 2.379 179.205 176.870 -0.073 0.000 1.119 561 L CA 1.524 56.312 54.840 -0.087 0.000 0.790 561 L CB -0.493 41.536 42.059 -0.050 0.000 0.919 561 L HN 0.277 nan 8.230 nan 0.000 0.443 562 S N -2.074 113.599 115.700 -0.045 0.000 2.439 562 S HA -0.020 4.451 4.470 0.003 0.000 0.224 562 S C 1.906 176.519 174.600 0.021 0.000 1.029 562 S CA 0.717 58.911 58.200 -0.011 0.000 0.946 562 S CB 0.106 63.309 63.200 0.006 0.000 0.797 562 S HN 0.223 nan 8.310 nan 0.000 0.504 563 V N 2.213 122.132 119.914 0.008 0.000 2.332 563 V HA -0.151 3.971 4.120 0.003 0.000 0.248 563 V C 2.263 178.438 176.094 0.134 0.000 1.055 563 V CA 1.495 63.848 62.300 0.089 0.000 1.038 563 V CB -0.616 31.211 31.823 0.006 0.000 0.651 563 V HN 0.405 nan 8.190 nan 0.000 0.450 564 L N 0.404 121.572 121.223 -0.092 0.000 2.083 564 L HA -0.165 4.177 4.340 0.003 0.000 0.209 564 L C 2.360 179.268 176.870 0.063 0.000 1.083 564 L CA 2.211 57.001 54.840 -0.084 0.000 0.752 564 L CB -0.769 41.131 42.059 -0.265 0.000 0.899 564 L HN 0.439 nan 8.230 nan 0.000 0.433 565 E N -0.688 119.515 120.200 0.005 0.000 2.110 565 E HA -0.227 4.125 4.350 0.003 0.000 0.193 565 E C 2.089 178.701 176.600 0.020 0.000 0.988 565 E CA 1.086 57.478 56.400 -0.014 0.000 0.804 565 E CB -0.128 29.559 29.700 -0.023 0.000 0.745 565 E HN 0.647 nan 8.360 nan 0.000 0.458 566 A N 0.598 123.477 122.820 0.098 0.000 1.873 566 A HA -0.175 4.147 4.320 0.003 0.000 0.215 566 A C 1.977 179.603 177.584 0.070 0.000 1.186 566 A CA 1.232 53.328 52.037 0.098 0.000 0.616 566 A CB -0.876 18.236 19.000 0.187 0.000 0.823 566 A HN 0.505 nan 8.150 nan 0.000 0.442 567 F N 1.201 121.194 119.950 0.071 0.000 2.161 567 F HA -0.092 4.436 4.527 0.003 0.000 0.300 567 F C 2.360 178.111 175.800 -0.081 0.000 1.089 567 F CA 1.195 59.234 58.000 0.066 0.000 1.282 567 F CB -0.322 38.967 39.000 0.482 0.000 1.010 567 F HN 0.225 nan 8.300 nan 0.000 0.485 568 A N -0.217 122.466 122.820 -0.229 0.000 2.067 568 A HA -0.108 4.213 4.320 0.003 0.000 0.219 568 A C 1.504 178.807 177.584 -0.468 0.000 1.158 568 A CA 1.401 53.043 52.037 -0.658 0.000 0.661 568 A CB -0.618 18.145 19.000 -0.394 0.000 0.801 568 A HN 0.487 nan 8.150 nan 0.000 0.452 569 N N -0.459 118.099 118.700 -0.236 0.000 2.251 569 N HA 0.223 4.965 4.740 0.003 0.000 0.217 569 N C 0.786 176.225 175.510 -0.119 0.000 1.124 569 N CA 0.777 53.745 53.050 -0.137 0.000 0.843 569 N CB 0.513 38.944 38.487 -0.093 0.000 1.024 569 N HN 0.529 nan 8.380 nan 0.000 0.501 570 G N 1.294 109.997 108.800 -0.161 0.000 2.225 570 G HA2 -0.286 3.676 3.960 0.003 0.000 0.264 570 G HA3 -0.286 3.676 3.960 0.003 0.000 0.264 570 G C 0.950 175.738 174.900 -0.187 0.000 1.060 570 G CA 0.008 45.014 45.100 -0.157 0.000 0.833 570 G HN 0.230 nan 8.290 nan 0.000 0.498 571 Q N 0.076 119.729 119.800 -0.244 0.000 2.096 571 Q HA -0.064 4.277 4.340 0.003 0.000 0.204 571 Q C 1.048 176.872 176.000 -0.293 0.000 0.982 571 Q CA 2.049 57.700 55.803 -0.254 0.000 0.850 571 Q CB -0.228 28.337 28.738 -0.287 0.000 0.901 571 Q HN 1.011 nan 8.270 nan 0.000 0.422 572 D N -1.767 118.390 120.400 -0.406 0.000 4.353 572 D HA -0.201 4.440 4.640 0.003 0.000 0.242 572 D C -0.396 175.744 176.300 -0.267 0.000 1.063 572 D CA 0.221 54.052 54.000 -0.282 0.000 1.224 572 D CB -1.182 39.530 40.800 -0.146 0.000 0.831 572 D HN 0.192 nan 8.370 nan 0.000 0.405 573 F N 1.893 121.871 119.950 0.046 0.000 2.722 573 F HA 0.143 4.672 4.527 0.003 0.000 0.298 573 F C 2.474 178.193 175.800 -0.136 0.000 1.175 573 F CA 0.311 58.313 58.000 0.004 0.000 1.462 573 F CB -0.083 38.954 39.000 0.062 0.000 1.111 573 F HN 0.452 nan 8.300 nan 0.000 0.592 574 G N 0.396 109.065 108.800 -0.219 0.000 2.701 574 G HA2 -0.204 3.758 3.960 0.003 0.000 0.215 574 G HA3 -0.204 3.758 3.960 0.003 0.000 0.215 574 G C 0.506 175.191 174.900 -0.358 0.000 1.297 574 G CA 0.344 44.989 45.100 -0.758 0.000 0.807 574 G HN 0.338 nan 8.290 nan 0.000 0.608 575 Q N 1.835 121.500 119.800 -0.225 0.000 2.394 575 Q HA 0.505 4.847 4.340 0.003 0.000 0.248 575 Q C -2.290 173.672 176.000 -0.064 0.000 0.992 575 Q CA -1.868 53.862 55.803 -0.122 0.000 0.888 575 Q CB 0.159 28.846 28.738 -0.085 0.000 1.257 575 Q HN 0.262 nan 8.270 nan 0.000 0.462 576 P HA 0.295 nan 4.420 nan 0.000 0.289 576 P C -0.925 176.414 177.300 0.065 0.000 1.299 576 P CA -0.510 62.593 63.100 0.004 0.000 0.766 576 P CB 0.742 32.440 31.700 -0.002 0.000 1.226 577 L N -0.933 120.381 121.223 0.152 0.000 2.381 577 L HA 0.483 4.825 4.340 0.003 0.000 0.268 577 L C -2.551 174.450 176.870 0.218 0.000 0.997 577 L CA -2.591 52.378 54.840 0.215 0.000 0.818 577 L CB 1.932 44.210 42.059 0.366 0.000 1.310 577 L HN 0.145 nan 8.230 nan 0.000 0.416 578 P HA 0.165 nan 4.420 nan 0.000 0.276 578 P C -0.017 177.124 177.300 -0.265 0.000 1.235 578 P CA -0.066 63.011 63.100 -0.040 0.000 0.772 578 P CB 1.028 32.696 31.700 -0.053 0.000 0.871 579 G N 4.111 112.671 108.800 -0.399 0.000 2.510 579 G HA2 0.439 4.401 3.960 0.003 0.000 0.280 579 G HA3 0.439 4.401 3.960 0.003 0.000 0.280 579 G C -1.928 172.592 174.900 -0.634 0.000 1.386 579 G CA -0.881 43.642 45.100 -0.962 0.000 1.047 579 G HN 0.311 nan 8.290 nan 0.000 0.527 580 P HA 0.105 nan 4.420 nan 0.000 0.330 580 P C -0.168 177.027 177.300 -0.175 0.000 1.434 580 P CA -0.415 62.488 63.100 -0.328 0.000 0.873 580 P CB 0.192 31.739 31.700 -0.254 0.000 2.146 581 D N -0.714 119.624 120.400 -0.104 0.000 2.449 581 D HA 0.150 4.792 4.640 0.003 0.000 0.236 581 D C -0.013 176.264 176.300 -0.038 0.000 1.149 581 D CA 0.928 54.893 54.000 -0.058 0.000 0.878 581 D CB 0.203 40.984 40.800 -0.032 0.000 1.198 581 D HN 0.547 nan 8.370 nan 0.000 0.446 582 A N 3.309 126.112 122.820 -0.027 0.000 2.362 582 A HA -0.235 4.087 4.320 0.003 0.000 0.290 582 A C 0.431 178.008 177.584 -0.012 0.000 1.441 582 A CA 1.146 53.176 52.037 -0.012 0.000 0.743 582 A CB -1.822 17.180 19.000 0.004 0.000 1.125 582 A HN 0.552 nan 8.150 nan 0.000 0.378 583 Q N -0.604 119.178 119.800 -0.029 0.000 3.170 583 Q HA 0.667 5.009 4.340 0.003 0.000 0.346 583 Q C 0.998 176.993 176.000 -0.008 0.000 1.333 583 Q CA 0.622 56.406 55.803 -0.031 0.000 0.958 583 Q CB -0.423 28.271 28.738 -0.073 0.000 1.600 583 Q HN 1.136 nan 8.270 nan 0.000 0.482 584 A N 1.024 123.849 122.820 0.009 0.000 1.898 584 A HA 0.133 4.455 4.320 0.003 0.000 0.214 584 A C -0.806 176.796 177.584 0.029 0.000 1.183 584 A CA 0.525 52.572 52.037 0.017 0.000 0.622 584 A CB -1.203 17.808 19.000 0.020 0.000 0.824 584 A HN 0.609 nan 8.150 nan 0.000 0.444 585 P HA 0.662 nan 4.420 nan 0.000 0.310 585 P C -0.995 176.348 177.300 0.072 0.000 1.309 585 P CA -0.432 62.706 63.100 0.064 0.000 0.769 585 P CB 0.723 32.476 31.700 0.088 0.000 1.327 586 E N -1.077 119.176 120.200 0.088 0.000 2.290 586 E HA 0.382 4.734 4.350 0.003 0.000 0.274 586 E C -1.420 175.243 176.600 0.105 0.000 0.889 586 E CA -0.424 56.032 56.400 0.094 0.000 0.760 586 E CB 1.488 31.221 29.700 0.056 0.000 1.206 586 E HN 0.314 nan 8.360 nan 0.000 0.419 587 E N 2.664 122.950 120.200 0.144 0.000 2.288 587 E HA 0.506 4.858 4.350 0.003 0.000 0.268 587 E C -0.823 175.778 176.600 0.001 0.000 0.885 587 E CA -1.037 55.403 56.400 0.067 0.000 0.767 587 E CB 1.896 31.663 29.700 0.113 0.000 1.220 587 E HN 0.498 nan 8.360 nan 0.000 0.427 588 L N -0.710 120.414 121.223 -0.164 0.000 2.332 588 L HA 0.508 4.850 4.340 0.003 0.000 0.269 588 L C 0.983 177.758 176.870 -0.159 0.000 1.016 588 L CA -0.901 53.846 54.840 -0.154 0.000 0.809 588 L CB 0.697 42.624 42.059 -0.220 0.000 1.280 588 L HN 0.389 nan 8.230 nan 0.000 0.447 589 V N 0.898 120.762 119.914 -0.084 0.000 2.223 589 V HA -0.358 3.764 4.120 0.003 0.000 0.253 589 V C 2.225 178.236 176.094 -0.138 0.000 1.061 589 V CA 2.572 64.820 62.300 -0.087 0.000 1.035 589 V CB -0.954 30.916 31.823 0.079 0.000 0.653 589 V HN 0.923 nan 8.190 nan 0.000 0.454 590 L N -0.553 120.631 121.223 -0.066 0.000 2.043 590 L HA -0.228 4.114 4.340 0.003 0.000 0.212 590 L C 2.405 179.230 176.870 -0.075 0.000 1.075 590 L CA 2.216 57.020 54.840 -0.061 0.000 0.752 590 L CB -0.939 41.129 42.059 0.014 0.000 0.891 590 L HN 0.447 nan 8.230 nan 0.000 0.432 591 H N -1.316 117.585 119.070 -0.281 0.000 2.390 591 H HA -0.188 4.370 4.556 0.003 0.000 0.298 591 H C 1.859 176.885 175.328 -0.503 0.000 1.106 591 H CA 1.949 57.714 56.048 -0.471 0.000 1.297 591 H CB -0.465 28.941 29.762 -0.594 0.000 1.375 591 H HN 0.377 nan 8.280 nan 0.000 0.509 592 L N 0.332 121.360 121.223 -0.324 0.000 1.988 592 L HA -0.020 4.322 4.340 0.003 0.000 0.207 592 L C 2.413 179.078 176.870 -0.340 0.000 1.071 592 L CA 2.005 56.589 54.840 -0.426 0.000 0.744 592 L CB -1.206 40.436 42.059 -0.695 0.000 0.893 592 L HN 0.196 nan 8.230 nan 0.000 0.433 593 A N -0.859 121.789 122.820 -0.287 0.000 1.986 593 A HA -0.185 4.137 4.320 0.003 0.000 0.220 593 A C 2.213 179.692 177.584 -0.174 0.000 1.171 593 A CA 2.213 54.121 52.037 -0.215 0.000 0.640 593 A CB -1.232 17.658 19.000 -0.183 0.000 0.811 593 A HN 0.410 nan 8.150 nan 0.000 0.451 594 V N -0.238 119.570 119.914 -0.176 0.000 2.453 594 V HA -0.201 3.921 4.120 0.003 0.000 0.247 594 V C 2.443 178.459 176.094 -0.130 0.000 1.048 594 V CA 2.141 64.366 62.300 -0.124 0.000 1.049 594 V CB -0.598 31.162 31.823 -0.105 0.000 0.672 594 V HN 0.673 nan 8.190 nan 0.000 0.457 595 K N 0.824 121.086 120.400 -0.230 0.000 2.057 595 K HA -0.120 4.202 4.320 0.003 0.000 0.207 595 K C 1.391 177.805 176.600 -0.311 0.000 1.049 595 K CA 1.898 57.939 56.287 -0.411 0.000 0.931 595 K CB 0.014 32.182 32.500 -0.553 0.000 0.714 595 K HN 0.523 nan 8.250 nan 0.000 0.440 596 V N -1.404 118.376 119.914 -0.223 0.000 2.993 596 V HA 0.509 4.631 4.120 0.003 0.000 0.377 596 V C -0.165 175.868 176.094 -0.101 0.000 1.318 596 V CA -0.527 61.683 62.300 -0.150 0.000 1.312 596 V CB -0.014 31.727 31.823 -0.138 0.000 1.342 596 V HN 0.213 nan 8.190 nan 0.000 0.544 597 A N 2.171 124.939 122.820 -0.088 0.000 2.311 597 A HA 0.914 5.236 4.320 0.003 0.000 0.334 597 A C 0.013 177.573 177.584 -0.040 0.000 1.139 597 A CA -0.527 51.472 52.037 -0.063 0.000 0.830 597 A CB 1.117 20.079 19.000 -0.063 0.000 1.234 597 A HN 0.743 nan 8.150 nan 0.000 0.483 598 N N -0.191 118.489 118.700 -0.033 0.000 3.157 598 N HA 0.165 4.907 4.740 0.003 0.000 0.291 598 N C 0.456 175.953 175.510 -0.021 0.000 1.515 598 N CA -0.492 52.544 53.050 -0.023 0.000 0.807 598 N CB 0.800 39.276 38.487 -0.018 0.000 1.672 598 N HN 0.496 nan 8.380 nan 0.000 0.592 599 Q N 0.322 120.112 119.800 -0.016 0.000 2.096 599 Q HA -0.130 4.212 4.340 0.003 0.000 0.208 599 Q C 1.743 177.733 176.000 -0.016 0.000 0.993 599 Q CA 3.182 58.976 55.803 -0.014 0.000 0.862 599 Q CB -0.699 28.032 28.738 -0.011 0.000 0.915 599 Q HN 0.730 nan 8.270 nan 0.000 0.416 600 A N -0.774 122.037 122.820 -0.016 0.000 2.016 600 A HA -0.044 4.278 4.320 0.003 0.000 0.217 600 A C 2.158 179.729 177.584 -0.021 0.000 1.162 600 A CA 1.363 53.391 52.037 -0.016 0.000 0.662 600 A CB -0.710 18.282 19.000 -0.014 0.000 0.812 600 A HN 0.449 nan 8.150 nan 0.000 0.450 601 S N -0.535 115.149 115.700 -0.027 0.000 2.481 601 S HA -0.009 4.463 4.470 0.003 0.000 0.231 601 S C 1.800 176.377 174.600 -0.037 0.000 0.996 601 S CA 0.733 58.911 58.200 -0.036 0.000 0.942 601 S CB -0.651 62.522 63.200 -0.044 0.000 0.768 601 S HN 0.484 nan 8.310 nan 0.000 0.520 602 L N 1.593 122.798 121.223 -0.030 0.000 1.978 602 L HA -0.106 4.236 4.340 0.003 0.000 0.218 602 L C -0.532 176.325 176.870 -0.022 0.000 1.075 602 L CA 1.808 56.632 54.840 -0.027 0.000 0.767 602 L CB -1.876 40.171 42.059 -0.020 0.000 0.890 602 L HN 0.232 nan 8.230 nan 0.000 0.434 603 P HA -0.258 nan 4.420 nan 0.000 0.222 603 P C 1.755 179.066 177.300 0.019 0.000 1.157 603 P CA 1.839 64.941 63.100 0.003 0.000 0.905 603 P CB -0.202 31.494 31.700 -0.007 0.000 0.792 604 L N -2.249 118.967 121.223 -0.011 0.000 2.046 604 L HA -0.135 4.207 4.340 0.003 0.000 0.208 604 L C 2.356 179.208 176.870 -0.029 0.000 1.077 604 L CA 1.389 56.222 54.840 -0.012 0.000 0.747 604 L CB -1.885 40.138 42.059 -0.060 0.000 0.896 604 L HN -0.131 nan 8.230 nan 0.000 0.432 605 V N 1.445 121.326 119.914 -0.055 0.000 2.231 605 V HA -0.386 3.736 4.120 0.003 0.000 0.250 605 V C 2.925 178.978 176.094 -0.069 0.000 1.058 605 V CA 2.658 64.913 62.300 -0.075 0.000 1.022 605 V CB -1.660 30.126 31.823 -0.062 0.000 0.640 605 V HN 0.667 nan 8.190 nan 0.000 0.445 606 D N -0.971 119.408 120.400 -0.035 0.000 2.092 606 D HA -0.296 4.346 4.640 0.003 0.000 0.193 606 D C 1.965 178.235 176.300 -0.049 0.000 0.994 606 D CA 1.596 55.575 54.000 -0.034 0.000 0.828 606 D CB -0.633 40.162 40.800 -0.007 0.000 0.963 606 D HN 0.409 nan 8.370 nan 0.000 0.450 607 F N 0.659 120.529 119.950 -0.133 0.000 2.154 607 F HA -0.083 4.446 4.527 0.003 0.000 0.301 607 F C 2.234 177.886 175.800 -0.246 0.000 1.087 607 F CA 1.554 59.454 58.000 -0.166 0.000 1.274 607 F CB -0.153 38.752 39.000 -0.158 0.000 1.009 607 F HN 0.197 nan 8.300 nan 0.000 0.485 608 I N -0.141 120.269 120.570 -0.267 0.000 2.163 608 I HA -0.303 3.869 4.170 0.003 0.000 0.240 608 I C 2.358 178.294 176.117 -0.302 0.000 1.081 608 I CA 1.436 62.456 61.300 -0.466 0.000 1.353 608 I CB -0.506 37.227 38.000 -0.446 0.000 1.054 608 I HN 0.078 nan 8.210 nan 0.000 0.407 609 I N 0.379 120.833 120.570 -0.193 0.000 2.118 609 I HA -0.356 3.816 4.170 0.003 0.000 0.241 609 I C 2.344 178.375 176.117 -0.145 0.000 1.070 609 I CA 1.646 62.870 61.300 -0.126 0.000 1.327 609 I CB -0.488 37.458 38.000 -0.090 0.000 1.034 609 I HN 0.333 nan 8.210 nan 0.000 0.405 610 Q N 0.060 119.742 119.800 -0.198 0.000 2.472 610 Q HA -0.030 4.312 4.340 0.003 0.000 0.208 610 Q C 1.016 176.859 176.000 -0.261 0.000 0.958 610 Q CA 0.661 56.345 55.803 -0.199 0.000 0.932 610 Q CB 0.055 28.684 28.738 -0.181 0.000 1.007 610 Q HN 0.610 nan 8.270 nan 0.000 0.508 611 N N -1.121 117.374 118.700 -0.343 0.000 2.129 611 N HA 0.072 4.814 4.740 0.003 0.000 0.222 611 N C 0.272 175.840 175.510 0.097 0.000 1.303 611 N CA 0.334 53.203 53.050 -0.302 0.000 0.897 611 N CB 1.714 39.633 38.487 -0.947 0.000 1.093 611 N HN 0.088 nan 8.380 nan 0.000 0.501 612 G N 0.343 109.238 108.800 0.158 0.000 4.849 612 G HA2 0.274 4.236 3.960 0.003 0.000 0.247 612 G HA3 0.274 4.236 3.960 0.003 0.000 0.247 612 G C 0.330 175.412 174.900 0.302 0.000 1.128 612 G CA -0.338 45.020 45.100 0.429 0.000 0.864 612 G HN 0.094 nan 8.290 nan 0.000 0.567 613 G N 0.849 109.689 108.800 0.066 0.000 2.991 613 G HA2 0.142 4.104 3.960 0.003 0.000 0.262 613 G HA3 0.142 4.104 3.960 0.003 0.000 0.262 613 G C 0.186 174.995 174.900 -0.153 0.000 0.765 613 G CA -0.255 44.816 45.100 -0.048 0.000 2.051 613 G HN 0.635 nan 8.290 nan 0.000 0.602 614 H N 1.799 120.882 119.070 0.022 0.000 2.498 614 H HA 0.104 4.662 4.556 0.003 0.000 0.239 614 H C 1.231 176.578 175.328 0.032 0.000 1.586 614 H CA -0.503 55.559 56.048 0.023 0.000 1.164 614 H CB 0.979 30.758 29.762 0.028 0.000 1.597 614 H HN 0.408 nan 8.280 nan 0.000 0.516 615 L N 0.654 121.916 121.223 0.064 0.000 2.156 615 L HA -0.036 4.306 4.340 0.003 0.000 0.208 615 L C 0.938 177.845 176.870 0.061 0.000 1.095 615 L CA 1.608 56.478 54.840 0.050 0.000 0.770 615 L CB 0.311 42.371 42.059 0.001 0.000 0.914 615 L HN 0.178 nan 8.230 nan 0.000 0.439 616 D N 0.736 121.166 120.400 0.051 0.000 2.491 616 D HA 0.280 4.922 4.640 0.003 0.000 0.228 616 D C 0.433 176.771 176.300 0.064 0.000 1.183 616 D CA 0.325 54.351 54.000 0.043 0.000 0.827 616 D CB 0.260 41.070 40.800 0.016 0.000 0.989 616 D HN 0.365 nan 8.370 nan 0.000 0.494 617 A N 0.418 123.305 122.820 0.112 0.000 2.351 617 A HA 0.248 4.570 4.320 0.003 0.000 0.257 617 A C 1.136 178.793 177.584 0.122 0.000 1.087 617 A CA -0.165 51.930 52.037 0.097 0.000 0.798 617 A CB 0.996 20.036 19.000 0.067 0.000 1.033 617 A HN -0.027 nan 8.150 nan 0.000 0.488 618 K N 0.903 121.345 120.400 0.069 0.000 2.367 618 K HA 0.442 4.764 4.320 0.003 0.000 0.195 618 K C 0.958 177.626 176.600 0.113 0.000 1.060 618 K CA 0.707 57.046 56.287 0.088 0.000 1.022 618 K CB 0.147 32.670 32.500 0.039 0.000 0.894 618 K HN 1.195 nan 8.250 nan 0.000 0.540 619 A N 1.163 123.988 122.820 0.008 0.000 5.821 619 A HA -0.344 3.978 4.320 0.003 0.000 0.282 619 A C 1.471 179.087 177.584 0.053 0.000 2.032 619 A CA 1.019 53.041 52.037 -0.025 0.000 0.715 619 A CB -1.958 17.003 19.000 -0.066 0.000 1.178 619 A HN 0.300 nan 8.150 nan 0.000 0.370 620 A N -0.430 122.444 122.820 0.091 0.000 1.821 620 A HA 0.100 4.422 4.320 0.003 0.000 0.215 620 A C 1.335 178.976 177.584 0.095 0.000 1.214 620 A CA 2.219 54.311 52.037 0.091 0.000 0.608 620 A CB -0.741 18.326 19.000 0.110 0.000 0.862 620 A HN 1.582 nan 8.150 nan 0.000 0.448 621 D N -1.379 119.095 120.400 0.123 0.000 2.519 621 D HA 0.296 4.938 4.640 0.003 0.000 0.238 621 D C 1.003 177.364 176.300 0.102 0.000 1.192 621 D CA 0.744 54.802 54.000 0.098 0.000 0.835 621 D CB -0.613 40.238 40.800 0.085 0.000 0.975 621 D HN 0.889 nan 8.370 nan 0.000 0.490 622 G N 0.906 109.766 108.800 0.100 0.000 2.189 622 G HA2 -0.318 3.644 3.960 0.003 0.000 0.267 622 G HA3 -0.318 3.644 3.960 0.003 0.000 0.267 622 G C 0.194 175.122 174.900 0.047 0.000 0.975 622 G CA -0.149 44.995 45.100 0.073 0.000 0.644 622 G HN 0.439 nan 8.290 nan 0.000 0.537 623 N N 1.965 120.737 118.700 0.121 0.000 2.468 623 N HA 0.374 5.116 4.740 0.003 0.000 0.265 623 N C 1.013 176.553 175.510 0.051 0.000 1.199 623 N CA 1.000 54.094 53.050 0.073 0.000 0.928 623 N CB 0.974 39.578 38.487 0.195 0.000 1.059 623 N HN 0.670 nan 8.380 nan 0.000 0.467 624 T N -1.719 112.601 114.554 -0.389 0.000 2.788 624 T HA 0.351 4.702 4.350 0.003 0.000 0.287 624 T C 1.468 176.110 174.700 -0.097 0.000 1.007 624 T CA -0.414 61.608 62.100 -0.131 0.000 1.005 624 T CB 0.879 69.618 68.868 -0.215 0.000 1.012 624 T HN 0.419 nan 8.240 nan 0.000 0.530 625 A N 0.805 123.463 122.820 -0.270 0.000 1.978 625 A HA -0.014 4.308 4.320 0.003 0.000 0.220 625 A C 2.235 179.778 177.584 -0.068 0.000 1.170 625 A CA 0.912 52.692 52.037 -0.428 0.000 0.636 625 A CB -0.909 17.932 19.000 -0.265 0.000 0.810 625 A HN 0.764 nan 8.150 nan 0.000 0.448 626 L N -0.376 120.856 121.223 0.015 0.000 2.046 626 L HA -0.185 4.157 4.340 0.003 0.000 0.208 626 L C 2.241 179.227 176.870 0.192 0.000 1.077 626 L CA 2.249 57.146 54.840 0.095 0.000 0.747 626 L CB -1.515 40.608 42.059 0.107 0.000 0.896 626 L HN 0.592 nan 8.230 nan 0.000 0.432 627 H N -1.973 117.123 119.070 0.043 0.000 2.290 627 H HA -0.257 4.300 4.556 0.003 0.000 0.298 627 H C 2.224 177.567 175.328 0.025 0.000 1.087 627 H CA 1.931 57.988 56.048 0.015 0.000 1.291 627 H CB -0.126 29.632 29.762 -0.006 0.000 1.369 627 H HN 0.284 nan 8.280 nan 0.000 0.492 628 Y N 0.645 121.020 120.300 0.125 0.000 2.151 628 Y HA -0.271 4.281 4.550 0.003 0.000 0.284 628 Y C 2.833 178.855 175.900 0.204 0.000 1.166 628 Y CA 1.059 59.264 58.100 0.175 0.000 1.163 628 Y CB -0.543 37.977 38.460 0.100 0.000 0.974 628 Y HN 0.237 nan 8.280 nan 0.000 0.511 629 A N -0.165 122.809 122.820 0.257 0.000 2.024 629 A HA -0.160 4.162 4.320 0.003 0.000 0.220 629 A C 2.280 179.937 177.584 0.122 0.000 1.164 629 A CA 1.773 53.907 52.037 0.163 0.000 0.643 629 A CB -1.093 17.960 19.000 0.087 0.000 0.806 629 A HN 0.408 nan 8.150 nan 0.000 0.451 630 A N -1.608 121.269 122.820 0.095 0.000 2.238 630 A HA 0.405 4.727 4.320 0.003 0.000 0.208 630 A C 1.861 179.496 177.584 0.085 0.000 1.177 630 A CA 0.794 52.870 52.037 0.065 0.000 0.804 630 A CB -0.270 18.733 19.000 0.005 0.000 0.823 630 A HN 0.491 nan 8.150 nan 0.000 0.482 631 L N -2.617 118.609 121.223 0.006 0.000 2.470 631 L HA 0.206 4.548 4.340 0.003 0.000 0.219 631 L C 0.899 177.612 176.870 -0.263 0.000 1.071 631 L CA 0.603 55.328 54.840 -0.193 0.000 0.850 631 L CB 0.373 42.118 42.059 -0.523 0.000 1.040 631 L HN 0.491 nan 8.230 nan 0.000 0.475 632 Y N -0.773 119.540 120.300 0.022 0.000 2.681 632 Y HA 0.280 4.832 4.550 0.003 0.000 0.267 632 Y C 0.440 176.229 175.900 -0.186 0.000 1.166 632 Y CA -0.536 57.537 58.100 -0.044 0.000 1.209 632 Y CB -0.291 38.179 38.460 0.017 0.000 1.161 632 Y HN 0.112 nan 8.280 nan 0.000 0.534 633 N N 1.726 120.239 118.700 -0.311 0.000 2.725 633 N HA -0.203 4.539 4.740 0.003 0.000 0.251 633 N C -0.915 174.535 175.510 -0.100 0.000 1.031 633 N CA 0.101 52.944 53.050 -0.345 0.000 0.720 633 N CB -0.264 37.985 38.487 -0.396 0.000 0.930 633 N HN 0.334 nan 8.380 nan 0.000 0.543 634 Q N -0.789 118.997 119.800 -0.024 0.000 2.636 634 Q HA 0.186 4.528 4.340 0.003 0.000 0.233 634 Q C -1.899 174.102 176.000 0.002 0.000 1.143 634 Q CA -1.467 54.338 55.803 0.004 0.000 0.969 634 Q CB 1.425 30.185 28.738 0.037 0.000 1.185 634 Q HN 0.349 nan 8.270 nan 0.000 0.546 635 P HA -0.068 nan 4.420 nan 0.000 0.214 635 P C 0.419 177.718 177.300 -0.001 0.000 1.162 635 P CA 0.871 63.969 63.100 -0.002 0.000 0.871 635 P CB 0.455 32.152 31.700 -0.005 0.000 0.783 636 D N -1.408 118.989 120.400 -0.005 0.000 2.309 636 D HA -0.112 4.530 4.640 0.003 0.000 0.212 636 D C 1.715 178.010 176.300 -0.009 0.000 0.968 636 D CA 0.659 54.654 54.000 -0.007 0.000 0.882 636 D CB -0.840 39.954 40.800 -0.010 0.000 0.918 636 D HN 0.091 nan 8.370 nan 0.000 0.503 637 C N -0.232 119.064 119.300 -0.008 0.000 2.453 637 C HA -0.073 4.389 4.460 0.003 0.000 0.277 637 C C 2.553 177.540 174.990 -0.004 0.000 1.262 637 C CA 0.162 59.174 59.018 -0.010 0.000 1.718 637 C CB -0.903 26.833 27.740 -0.007 0.000 2.031 637 C HN 0.348 nan 8.230 nan 0.000 0.480 638 L N 1.029 122.256 121.223 0.006 0.000 1.990 638 L HA -0.219 4.123 4.340 0.003 0.000 0.213 638 L C 2.535 179.407 176.870 0.003 0.000 1.072 638 L CA 1.845 56.691 54.840 0.011 0.000 0.755 638 L CB -0.616 41.453 42.059 0.017 0.000 0.889 638 L HN 0.337 nan 8.230 nan 0.000 0.432 639 K N -0.343 120.057 120.400 0.000 0.000 2.015 639 K HA -0.253 4.069 4.320 0.003 0.000 0.216 639 K C 2.123 178.719 176.600 -0.008 0.000 1.052 639 K CA 1.724 58.009 56.287 -0.003 0.000 0.937 639 K CB -0.652 31.845 32.500 -0.005 0.000 0.719 639 K HN 0.247 nan 8.250 nan 0.000 0.446 640 L N 0.920 122.136 121.223 -0.012 0.000 2.131 640 L HA -0.190 4.152 4.340 0.003 0.000 0.210 640 L C 2.356 179.215 176.870 -0.019 0.000 1.092 640 L CA 0.805 55.635 54.840 -0.017 0.000 0.759 640 L CB -0.235 41.811 42.059 -0.022 0.000 0.903 640 L HN 0.210 nan 8.230 nan 0.000 0.435 641 L N -0.918 120.296 121.223 -0.015 0.000 2.027 641 L HA -0.231 4.111 4.340 0.003 0.000 0.206 641 L C 2.385 179.249 176.870 -0.010 0.000 1.074 641 L CA 1.236 56.068 54.840 -0.014 0.000 0.745 641 L CB -0.374 41.681 42.059 -0.006 0.000 0.898 641 L HN 0.208 nan 8.230 nan 0.000 0.433 642 L N -0.389 120.832 121.223 -0.004 0.000 2.093 642 L HA -0.196 4.146 4.340 0.003 0.000 0.208 642 L C 2.635 179.500 176.870 -0.008 0.000 1.085 642 L CA 1.064 55.902 54.840 -0.003 0.000 0.755 642 L CB -0.564 41.496 42.059 0.001 0.000 0.904 642 L HN 0.220 nan 8.230 nan 0.000 0.435 643 K N 0.743 121.136 120.400 -0.010 0.000 2.160 643 K HA -0.172 4.150 4.320 0.003 0.000 0.206 643 K C 1.393 177.983 176.600 -0.017 0.000 1.047 643 K CA 1.456 57.735 56.287 -0.013 0.000 0.930 643 K CB -0.236 32.255 32.500 -0.014 0.000 0.720 643 K HN 0.396 nan 8.250 nan 0.000 0.450 644 G N 1.319 110.107 108.800 -0.021 0.000 3.678 644 G HA2 0.026 3.987 3.960 0.003 0.000 0.287 644 G HA3 0.026 3.987 3.960 0.003 0.000 0.287 644 G C -0.853 174.033 174.900 -0.024 0.000 1.280 644 G CA -0.297 44.787 45.100 -0.026 0.000 1.118 644 G HN 0.485 nan 8.290 nan 0.000 0.563 645 R N -1.814 118.676 120.500 -0.018 0.000 2.939 645 R HA -0.089 4.253 4.340 0.003 0.000 0.255 645 R C -0.044 176.248 176.300 -0.012 0.000 0.882 645 R CA 0.523 56.614 56.100 -0.015 0.000 0.658 645 R CB -2.407 27.882 30.300 -0.019 0.000 1.447 645 R HN 0.580 nan 8.270 nan 0.000 0.506 646 A N 3.446 126.262 122.820 -0.006 0.000 2.312 646 A HA 0.662 4.984 4.320 0.003 0.000 0.326 646 A C 0.392 177.980 177.584 0.008 0.000 1.172 646 A CA -0.946 51.091 52.037 0.000 0.000 0.821 646 A CB 0.794 19.797 19.000 0.004 0.000 1.166 646 A HN 0.444 nan 8.150 nan 0.000 0.493 647 L N 2.413 123.642 121.223 0.010 0.000 2.367 647 L HA 0.376 4.718 4.340 0.003 0.000 0.275 647 L C -0.322 176.566 176.870 0.031 0.000 1.129 647 L CA -0.442 54.408 54.840 0.016 0.000 0.839 647 L CB 0.860 42.927 42.059 0.012 0.000 1.133 647 L HN 0.440 nan 8.230 nan 0.000 0.453 648 V N 1.271 121.206 119.914 0.034 0.000 2.732 648 V HA 0.613 4.735 4.120 0.003 0.000 0.310 648 V C 0.994 177.122 176.094 0.057 0.000 1.053 648 V CA 0.088 62.418 62.300 0.050 0.000 0.957 648 V CB 1.295 33.138 31.823 0.034 0.000 1.018 648 V HN 1.010 nan 8.190 nan 0.000 0.452 649 G N 2.403 111.251 108.800 0.080 0.000 2.189 649 G HA2 -0.262 3.700 3.960 0.003 0.000 0.267 649 G HA3 -0.262 3.700 3.960 0.003 0.000 0.267 649 G C 0.350 175.304 174.900 0.089 0.000 0.975 649 G CA 0.339 45.482 45.100 0.071 0.000 0.644 649 G HN 1.196 nan 8.290 nan 0.000 0.537 650 T N -0.489 114.126 114.554 0.101 0.000 2.888 650 T HA 0.520 4.872 4.350 0.003 0.000 0.301 650 T C 0.693 175.476 174.700 0.139 0.000 1.001 650 T CA -0.117 62.031 62.100 0.080 0.000 1.147 650 T CB 1.986 70.873 68.868 0.031 0.000 0.931 650 T HN 1.549 nan 8.240 nan 0.000 0.541 651 V N 1.811 121.787 119.914 0.103 0.000 2.743 651 V HA 0.571 4.693 4.120 0.003 0.000 0.301 651 V C 0.354 176.521 176.094 0.122 0.000 1.057 651 V CA -1.265 61.114 62.300 0.131 0.000 1.006 651 V CB 0.962 32.829 31.823 0.074 0.000 1.024 651 V HN 1.034 nan 8.190 nan 0.000 0.473 652 N N 1.953 120.755 118.700 0.169 0.000 2.909 652 N HA 0.287 5.029 4.740 0.003 0.000 0.326 652 N C 0.622 176.179 175.510 0.079 0.000 1.368 652 N CA -0.494 52.633 53.050 0.128 0.000 0.797 652 N CB 0.421 39.031 38.487 0.205 0.000 1.150 652 N HN 0.598 nan 8.380 nan 0.000 0.550 653 E N -0.285 119.957 120.200 0.070 0.000 2.208 653 E HA 0.062 4.414 4.350 0.003 0.000 0.193 653 E C 1.117 177.738 176.600 0.035 0.000 0.988 653 E CA 0.743 57.171 56.400 0.047 0.000 0.828 653 E CB -0.378 29.349 29.700 0.046 0.000 0.763 653 E HN 0.670 nan 8.360 nan 0.000 0.478 654 A N -0.098 122.742 122.820 0.034 0.000 2.307 654 A HA 0.357 4.679 4.320 0.003 0.000 0.218 654 A C 1.448 179.038 177.584 0.010 0.000 1.228 654 A CA 0.643 52.687 52.037 0.012 0.000 0.857 654 A CB -0.224 18.771 19.000 -0.008 0.000 0.897 654 A HN 0.172 nan 8.150 nan 0.000 0.495 655 G N 0.234 109.053 108.800 0.031 0.000 2.305 655 G HA2 -0.250 3.712 3.960 0.003 0.000 0.287 655 G HA3 -0.250 3.712 3.960 0.003 0.000 0.287 655 G C -0.273 174.636 174.900 0.015 0.000 1.036 655 G CA 0.554 45.672 45.100 0.030 0.000 0.887 655 G HN 0.688 nan 8.290 nan 0.000 0.505 656 E N 0.607 120.814 120.200 0.010 0.000 2.179 656 E HA 0.482 4.834 4.350 0.003 0.000 0.275 656 E C 0.831 177.385 176.600 -0.077 0.000 0.945 656 E CA -0.198 56.165 56.400 -0.061 0.000 0.792 656 E CB 1.147 30.767 29.700 -0.133 0.000 1.125 656 E HN 0.388 nan 8.360 nan 0.000 0.397 657 T N -0.844 113.662 114.554 -0.080 0.000 2.898 657 T HA 0.228 4.580 4.350 0.003 0.000 0.301 657 T C 1.289 175.850 174.700 -0.232 0.000 1.049 657 T CA -0.192 61.871 62.100 -0.062 0.000 1.095 657 T CB 1.442 70.293 68.868 -0.027 0.000 0.976 657 T HN 0.516 nan 8.240 nan 0.000 0.539 658 A N 1.566 124.273 122.820 -0.188 0.000 2.042 658 A HA -0.067 4.255 4.320 0.003 0.000 0.222 658 A C 2.090 179.574 177.584 -0.167 0.000 1.167 658 A CA 1.666 53.559 52.037 -0.240 0.000 0.649 658 A CB -0.936 18.089 19.000 0.042 0.000 0.809 658 A HN 0.851 nan 8.150 nan 0.000 0.457 659 L N -0.210 120.948 121.223 -0.109 0.000 2.109 659 L HA -0.101 4.241 4.340 0.003 0.000 0.207 659 L C 1.636 178.430 176.870 -0.127 0.000 1.086 659 L CA 2.167 56.952 54.840 -0.091 0.000 0.760 659 L CB -0.541 41.483 42.059 -0.058 0.000 0.910 659 L HN 0.324 nan 8.230 nan 0.000 0.437 660 D N -0.198 120.114 120.400 -0.147 0.000 2.123 660 D HA -0.189 4.453 4.640 0.003 0.000 0.196 660 D C 2.115 178.301 176.300 -0.190 0.000 0.992 660 D CA 1.954 55.861 54.000 -0.154 0.000 0.833 660 D CB -0.016 40.701 40.800 -0.139 0.000 0.954 660 D HN 0.423 nan 8.370 nan 0.000 0.455 661 I N 1.130 121.567 120.570 -0.222 0.000 2.617 661 I HA -0.092 4.080 4.170 0.003 0.000 0.256 661 I C 2.461 178.449 176.117 -0.216 0.000 1.167 661 I CA 0.533 61.698 61.300 -0.225 0.000 1.469 661 I CB -0.321 37.529 38.000 -0.249 0.000 1.098 661 I HN -0.137 nan 8.210 nan 0.000 0.436 662 A N 0.743 123.457 122.820 -0.177 0.000 1.972 662 A HA -0.197 4.125 4.320 0.003 0.000 0.219 662 A C 2.491 179.929 177.584 -0.244 0.000 1.169 662 A CA 1.608 53.557 52.037 -0.146 0.000 0.635 662 A CB -0.599 18.356 19.000 -0.074 0.000 0.810 662 A HN 0.378 nan 8.150 nan 0.000 0.446 663 R N -0.526 119.811 120.500 -0.272 0.000 2.062 663 R HA -0.101 4.241 4.340 0.003 0.000 0.229 663 R C 2.088 177.976 176.300 -0.687 0.000 1.128 663 R CA 1.686 57.545 56.100 -0.401 0.000 0.960 663 R CB -0.202 29.939 30.300 -0.265 0.000 0.855 663 R HN 0.355 nan 8.270 nan 0.000 0.432 664 K N 0.409 120.542 120.400 -0.445 0.000 2.020 664 K HA -0.145 4.177 4.320 0.003 0.000 0.212 664 K C 1.661 178.036 176.600 -0.375 0.000 1.050 664 K CA 1.811 57.876 56.287 -0.369 0.000 0.929 664 K CB 0.080 32.443 32.500 -0.229 0.000 0.714 664 K HN -0.073 nan 8.250 nan 0.000 0.443 665 K N -0.606 119.541 120.400 -0.422 0.000 2.404 665 K HA 0.095 4.417 4.320 0.003 0.000 0.194 665 K C -0.589 175.710 176.600 -0.502 0.000 1.023 665 K CA 0.209 56.209 56.287 -0.479 0.000 1.094 665 K CB 0.223 32.301 32.500 -0.704 0.000 0.841 665 K HN 0.262 nan 8.250 nan 0.000 0.523 666 H N -0.345 118.511 119.070 -0.357 0.000 2.776 666 H HA -0.196 4.362 4.556 0.003 0.000 0.300 666 H C -0.952 174.296 175.328 -0.133 0.000 1.161 666 H CA 0.605 56.534 56.048 -0.199 0.000 1.147 666 H CB -2.260 27.429 29.762 -0.121 0.000 1.366 666 H HN 0.531 nan 8.280 nan 0.000 0.397 667 H N 0.921 120.005 119.070 0.022 0.000 3.330 667 H HA 0.043 4.601 4.556 0.003 0.000 0.260 667 H C 1.531 176.866 175.328 0.011 0.000 1.439 667 H CA -0.152 55.904 56.048 0.014 0.000 1.540 667 H CB 0.752 30.508 29.762 -0.009 0.000 1.698 667 H HN 0.145 nan 8.280 nan 0.000 0.516 668 K N 2.236 122.712 120.400 0.127 0.000 2.211 668 K HA -0.161 4.161 4.320 0.003 0.000 0.203 668 K C 1.960 178.594 176.600 0.056 0.000 1.050 668 K CA 1.025 57.357 56.287 0.074 0.000 0.945 668 K CB 0.234 32.772 32.500 0.062 0.000 0.732 668 K HN 0.574 nan 8.250 nan 0.000 0.451 669 E N -0.567 119.669 120.200 0.059 0.000 2.072 669 E HA -0.191 4.161 4.350 0.003 0.000 0.191 669 E C 1.622 178.242 176.600 0.033 0.000 0.985 669 E CA 1.397 57.819 56.400 0.037 0.000 0.801 669 E CB -0.013 29.703 29.700 0.027 0.000 0.750 669 E HN 0.409 nan 8.360 nan 0.000 0.452 670 C N 1.141 120.470 119.300 0.047 0.000 2.425 670 C HA -0.067 4.395 4.460 0.003 0.000 0.277 670 C C 2.333 177.339 174.990 0.026 0.000 1.280 670 C CA 0.613 59.654 59.018 0.039 0.000 1.744 670 C CB -0.923 26.852 27.740 0.059 0.000 1.989 670 C HN 0.499 nan 8.230 nan 0.000 0.491 671 E N 0.812 121.029 120.200 0.027 0.000 2.150 671 E HA -0.184 4.168 4.350 0.003 0.000 0.193 671 E C 2.031 178.636 176.600 0.009 0.000 0.985 671 E CA 0.883 57.289 56.400 0.010 0.000 0.814 671 E CB -0.249 29.454 29.700 0.006 0.000 0.752 671 E HN 0.689 nan 8.360 nan 0.000 0.466 672 E N 0.570 120.779 120.200 0.014 0.000 2.110 672 E HA -0.154 4.198 4.350 0.003 0.000 0.193 672 E C 2.093 178.697 176.600 0.008 0.000 0.988 672 E CA 0.712 57.118 56.400 0.011 0.000 0.804 672 E CB 0.030 29.738 29.700 0.012 0.000 0.745 672 E HN 0.232 nan 8.360 nan 0.000 0.458 673 L N 0.267 121.496 121.223 0.009 0.000 2.179 673 L HA -0.098 4.244 4.340 0.003 0.000 0.208 673 L C 2.262 179.136 176.870 0.007 0.000 1.096 673 L CA 0.417 55.262 54.840 0.008 0.000 0.779 673 L CB -0.062 42.002 42.059 0.009 0.000 0.922 673 L HN 0.104 nan 8.230 nan 0.000 0.443 674 L N -0.655 120.572 121.223 0.007 0.000 2.093 674 L HA -0.176 4.166 4.340 0.003 0.000 0.208 674 L C 2.525 179.396 176.870 0.002 0.000 1.085 674 L CA 1.166 56.008 54.840 0.004 0.000 0.755 674 L CB -0.327 41.731 42.059 -0.002 0.000 0.904 674 L HN 0.259 nan 8.230 nan 0.000 0.435 675 E N -0.405 119.795 120.200 0.000 0.000 2.051 675 E HA -0.285 4.067 4.350 0.003 0.000 0.192 675 E C 2.131 178.732 176.600 0.001 0.000 0.991 675 E CA 1.146 57.546 56.400 -0.000 0.000 0.799 675 E CB -0.017 29.683 29.700 0.000 0.000 0.748 675 E HN 0.456 nan 8.360 nan 0.000 0.449 676 Q N -0.114 119.688 119.800 0.002 0.000 2.297 676 Q HA -0.058 4.284 4.340 0.003 0.000 0.204 676 Q C 1.863 177.864 176.000 0.002 0.000 0.962 676 Q CA 0.722 56.527 55.803 0.002 0.000 0.879 676 Q CB 0.066 28.805 28.738 0.002 0.000 0.947 676 Q HN 0.181 nan 8.270 nan 0.000 0.462 677 A N 0.366 123.188 122.820 0.004 0.000 2.121 677 A HA -0.175 4.147 4.320 0.003 0.000 0.218 677 A C 1.851 179.438 177.584 0.005 0.000 1.154 677 A CA 0.860 52.900 52.037 0.005 0.000 0.679 677 A CB -0.153 18.852 19.000 0.008 0.000 0.795 677 A HN 0.370 nan 8.150 nan 0.000 0.458 678 Q N -0.380 119.422 119.800 0.004 0.000 2.083 678 Q HA 0.220 4.562 4.340 0.003 0.000 0.198 678 Q C 0.992 176.994 176.000 0.003 0.000 0.969 678 Q CA 1.356 57.161 55.803 0.004 0.000 0.838 678 Q CB -0.409 28.331 28.738 0.003 0.000 0.900 678 Q HN 0.658 nan 8.270 nan 0.000 0.436 679 A N 0.000 122.821 122.820 0.002 0.000 2.254 679 A HA 0.000 4.322 4.320 0.003 0.000 0.244 679 A CA 0.000 52.038 52.037 0.001 0.000 0.836 679 A CB 0.000 19.001 19.000 0.002 0.000 0.831 679 A HN 0.000 nan 8.150 nan 0.000 0.486