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 3lvr_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 NGGHLDAKAX 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 0.000 175.476 175.510 -0.057 0.000 1.280 11 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 11 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 12 K N -1.477 118.885 120.400 -0.063 0.000 4.838 12 K HA 0.345 4.667 4.320 0.004 0.000 0.300 12 K C 0.235 176.703 176.600 -0.221 0.000 0.861 12 K CA 2.597 58.808 56.287 -0.126 0.000 0.929 12 K CB -2.451 29.974 32.500 -0.124 0.000 1.772 12 K HN 2.464 nan 8.250 nan 0.000 0.422 13 E N 0.327 120.400 120.200 -0.211 0.000 2.222 13 E HA 0.933 5.285 4.350 0.004 0.000 0.267 13 E C 0.192 176.574 176.600 -0.363 0.000 0.963 13 E CA -0.284 55.966 56.400 -0.250 0.000 0.837 13 E CB 1.637 31.268 29.700 -0.115 0.000 1.183 13 E HN 1.725 nan 8.360 nan 0.000 0.403 14 M N 1.259 120.631 119.600 -0.381 0.000 2.294 14 M HA 0.414 4.896 4.480 0.004 0.000 0.280 14 M C -1.253 174.974 176.300 -0.122 0.000 1.085 14 M CA -0.437 54.640 55.300 -0.371 0.000 0.969 14 M CB 1.910 34.073 32.600 -0.728 0.000 1.770 14 M HN 0.547 nan 8.290 nan 0.000 0.485 15 R N 4.645 125.147 120.500 0.003 0.000 2.216 15 R HA 0.525 4.867 4.340 0.004 0.000 0.332 15 R C -1.177 175.214 176.300 0.152 0.000 1.056 15 R CA -0.322 55.847 56.100 0.115 0.000 0.901 15 R CB 0.606 30.963 30.300 0.096 0.000 1.039 15 R HN 0.615 nan 8.270 nan 0.000 0.456 16 I N 5.679 126.392 120.570 0.238 0.000 2.377 16 I HA 0.229 4.401 4.170 0.004 0.000 0.293 16 I C -0.466 175.799 176.117 0.247 0.000 0.987 16 I CA -1.054 60.388 61.300 0.237 0.000 1.185 16 I CB 1.425 39.591 38.000 0.276 0.000 1.341 16 I HN 0.484 nan 8.210 nan 0.000 0.455 17 L N 7.633 128.963 121.223 0.177 0.000 2.287 17 L HA 0.504 4.847 4.340 0.004 0.000 0.287 17 L C -0.409 176.520 176.870 0.099 0.000 1.022 17 L CA -0.136 54.794 54.840 0.150 0.000 0.814 17 L CB 1.101 43.236 42.059 0.128 0.000 1.217 17 L HN 0.599 nan 8.230 nan 0.000 0.420 18 M N 6.697 126.337 119.600 0.066 0.000 2.055 18 M HA 0.445 4.927 4.480 0.004 0.000 0.346 18 M C -1.640 174.592 176.300 -0.113 0.000 1.074 18 M CA -0.292 55.015 55.300 0.011 0.000 1.009 18 M CB 0.325 32.946 32.600 0.035 0.000 1.423 18 M HN 0.609 nan 8.290 nan 0.000 0.410 19 L N 2.978 124.075 121.223 -0.209 0.000 2.267 19 L HA 1.065 5.407 4.340 0.004 0.000 0.264 19 L C 0.380 176.892 176.870 -0.597 0.000 1.021 19 L CA -0.999 53.539 54.840 -0.503 0.000 0.861 19 L CB 2.017 43.548 42.059 -0.880 0.000 1.443 19 L HN 0.783 nan 8.230 nan 0.000 0.475 20 G N -0.450 107.911 108.800 -0.732 0.000 2.353 20 G HA2 0.174 4.136 3.960 0.004 0.000 0.308 20 G HA3 0.174 4.136 3.960 0.004 0.000 0.308 20 G C -1.433 173.400 174.900 -0.112 0.000 1.418 20 G CA -1.095 43.481 45.100 -0.874 0.000 0.966 20 G HN 0.413 nan 8.290 nan 0.000 0.638 21 L N 0.722 121.927 121.223 -0.030 0.000 2.474 21 L HA 0.269 4.611 4.340 0.004 0.000 0.259 21 L C 0.862 177.802 176.870 0.117 0.000 1.232 21 L CA -0.528 54.406 54.840 0.157 0.000 0.821 21 L CB 0.106 42.241 42.059 0.127 0.000 1.108 21 L HN 0.805 nan 8.230 nan 0.000 0.495 22 D N 0.491 120.979 120.400 0.147 0.000 2.419 22 D HA 0.147 4.789 4.640 0.004 0.000 0.236 22 D C 0.800 177.148 176.300 0.080 0.000 1.165 22 D CA 0.323 54.403 54.000 0.132 0.000 0.882 22 D CB 0.488 41.383 40.800 0.159 0.000 1.201 22 D HN 0.809 nan 8.370 nan 0.000 0.443 23 A N 0.430 123.286 122.820 0.061 0.000 2.945 23 A HA -0.210 4.112 4.320 0.004 0.000 0.263 23 A C 1.799 179.386 177.584 0.004 0.000 1.293 23 A CA 1.764 53.816 52.037 0.026 0.000 0.944 23 A CB -2.126 16.895 19.000 0.034 0.000 1.093 23 A HN 1.320 nan 8.150 nan 0.000 0.786 24 A N -1.494 121.322 122.820 -0.006 0.000 1.969 24 A HA 0.409 4.731 4.320 0.004 0.000 0.218 24 A C 2.584 180.138 177.584 -0.049 0.000 1.169 24 A CA 2.188 54.202 52.037 -0.039 0.000 0.635 24 A CB -0.582 18.364 19.000 -0.090 0.000 0.810 24 A HN 2.744 nan 8.150 nan 0.000 0.445 25 G N -1.582 107.191 108.800 -0.045 0.000 2.145 25 G HA2 -0.161 3.801 3.960 0.004 0.000 0.145 25 G HA3 -0.161 3.801 3.960 0.004 0.000 0.145 25 G C 0.708 175.569 174.900 -0.065 0.000 1.017 25 G CA 0.526 45.590 45.100 -0.059 0.000 0.682 25 G HN 0.415 nan 8.290 nan 0.000 0.504 26 K N -0.134 120.240 120.400 -0.045 0.000 1.985 26 K HA -0.069 4.253 4.320 0.004 0.000 0.210 26 K C 2.632 179.220 176.600 -0.021 0.000 1.047 26 K CA 2.052 58.316 56.287 -0.038 0.000 0.932 26 K CB -0.310 32.174 32.500 -0.027 0.000 0.716 26 K HN 0.325 nan 8.250 nan 0.000 0.439 27 T N 0.727 115.293 114.554 0.020 0.000 2.746 27 T HA -0.134 4.218 4.350 0.004 0.000 0.267 27 T C 1.940 176.696 174.700 0.093 0.000 1.039 27 T CA 1.853 64.005 62.100 0.087 0.000 1.142 27 T CB -0.514 68.417 68.868 0.104 0.000 0.866 27 T HN 0.288 nan 8.240 nan 0.000 0.444 28 T N 2.328 116.893 114.554 0.018 0.000 2.652 28 T HA -0.045 4.307 4.350 0.004 0.000 0.267 28 T C 1.983 176.651 174.700 -0.055 0.000 1.039 28 T CA 1.116 63.209 62.100 -0.012 0.000 1.153 28 T CB -0.503 68.334 68.868 -0.051 0.000 0.863 28 T HN 0.305 nan 8.240 nan 0.000 0.428 29 I N 0.565 121.065 120.570 -0.118 0.000 2.099 29 I HA -0.172 4.001 4.170 0.004 0.000 0.239 29 I C 2.407 178.414 176.117 -0.183 0.000 1.066 29 I CA 1.022 62.196 61.300 -0.210 0.000 1.324 29 I CB -0.429 37.399 38.000 -0.287 0.000 1.037 29 I HN 0.163 nan 8.210 nan 0.000 0.401 30 L N 0.242 121.373 121.223 -0.154 0.000 2.021 30 L HA -0.300 4.042 4.340 0.004 0.000 0.215 30 L C 2.304 178.990 176.870 -0.307 0.000 1.074 30 L CA 2.187 56.880 54.840 -0.246 0.000 0.760 30 L CB -0.824 41.055 42.059 -0.299 0.000 0.889 30 L HN 0.177 nan 8.230 nan 0.000 0.433 31 Y N -0.811 119.431 120.300 -0.097 0.000 2.420 31 Y HA -0.080 4.472 4.550 0.004 0.000 0.292 31 Y C 2.518 178.370 175.900 -0.080 0.000 1.119 31 Y CA 1.273 59.325 58.100 -0.081 0.000 1.229 31 Y CB -0.305 38.112 38.460 -0.071 0.000 1.026 31 Y HN 0.205 nan 8.280 nan 0.000 0.554 32 K N 0.887 121.302 120.400 0.024 0.000 2.057 32 K HA -0.129 4.193 4.320 0.004 0.000 0.207 32 K C 1.750 178.309 176.600 -0.069 0.000 1.049 32 K CA 1.402 57.673 56.287 -0.028 0.000 0.931 32 K CB -0.659 31.795 32.500 -0.077 0.000 0.714 32 K HN 0.316 nan 8.250 nan 0.000 0.440 33 L N 0.083 121.205 121.223 -0.169 0.000 2.131 33 L HA -0.146 4.197 4.340 0.004 0.000 0.210 33 L C 2.283 179.097 176.870 -0.092 0.000 1.092 33 L CA 1.382 56.071 54.840 -0.251 0.000 0.759 33 L CB -0.217 41.621 42.059 -0.367 0.000 0.903 33 L HN 0.184 nan 8.230 nan 0.000 0.435 34 K N -0.628 119.728 120.400 -0.074 0.000 2.242 34 K HA -0.012 4.310 4.320 0.004 0.000 0.200 34 K C 1.723 178.350 176.600 0.045 0.000 1.050 34 K CA 0.881 57.151 56.287 -0.028 0.000 0.981 34 K CB 0.243 32.674 32.500 -0.114 0.000 0.795 34 K HN 0.034 nan 8.250 nan 0.000 0.477 35 L N -1.095 120.169 121.223 0.069 0.000 2.408 35 L HA 0.284 4.626 4.340 0.004 0.000 0.215 35 L C 1.452 178.359 176.870 0.062 0.000 1.081 35 L CA 1.456 56.341 54.840 0.076 0.000 0.840 35 L CB -0.298 41.817 42.059 0.092 0.000 1.002 35 L HN 0.588 nan 8.230 nan 0.000 0.468 36 G N 0.385 109.224 108.800 0.064 0.000 2.363 36 G HA2 -0.285 3.677 3.960 0.004 0.000 0.238 36 G HA3 -0.285 3.677 3.960 0.004 0.000 0.238 36 G C 0.433 175.361 174.900 0.046 0.000 1.062 36 G CA 0.432 45.576 45.100 0.072 0.000 0.629 36 G HN 0.494 nan 8.290 nan 0.000 0.514 37 Q N 0.578 120.398 119.800 0.032 0.000 2.235 37 Q HA 0.724 5.067 4.340 0.004 0.000 0.256 37 Q C -0.183 175.822 176.000 0.008 0.000 0.951 37 Q CA -0.112 55.700 55.803 0.016 0.000 0.890 37 Q CB 1.963 30.706 28.738 0.009 0.000 1.279 37 Q HN 0.332 nan 8.270 nan 0.000 0.444 38 S N 1.188 116.885 115.700 -0.005 0.000 2.549 38 S HA 0.377 4.849 4.470 0.004 0.000 0.279 38 S C -0.121 174.466 174.600 -0.022 0.000 1.321 38 S CA -0.582 57.609 58.200 -0.015 0.000 1.054 38 S CB 0.324 63.509 63.200 -0.024 0.000 0.899 38 S HN 0.515 nan 8.310 nan 0.000 0.497 39 V N 2.507 122.403 119.914 -0.029 0.000 2.864 39 V HA 0.760 4.882 4.120 0.004 0.000 0.314 39 V C 0.298 176.355 176.094 -0.063 0.000 1.073 39 V CA -0.967 61.300 62.300 -0.056 0.000 0.956 39 V CB 1.046 32.812 31.823 -0.094 0.000 1.023 39 V HN 0.915 nan 8.190 nan 0.000 0.435 40 T N 0.665 115.177 114.554 -0.070 0.000 2.930 40 T HA 0.523 4.875 4.350 0.004 0.000 0.306 40 T C 0.231 174.877 174.700 -0.090 0.000 1.045 40 T CA 0.245 62.303 62.100 -0.070 0.000 1.134 40 T CB 0.570 69.401 68.868 -0.062 0.000 0.961 40 T HN 1.439 nan 8.240 nan 0.000 0.545 41 T N 0.575 115.080 114.554 -0.083 0.000 2.881 41 T HA 0.596 4.948 4.350 0.004 0.000 0.291 41 T C -0.034 174.603 174.700 -0.106 0.000 0.990 41 T CA -0.960 61.084 62.100 -0.093 0.000 0.976 41 T CB 0.429 69.257 68.868 -0.068 0.000 0.970 41 T HN 0.627 nan 8.240 nan 0.000 0.438 42 I N 3.233 123.732 120.570 -0.119 0.000 2.638 42 I HA 0.315 4.487 4.170 0.004 0.000 0.286 42 I C -2.028 174.003 176.117 -0.142 0.000 1.088 42 I CA -2.414 58.795 61.300 -0.152 0.000 1.397 42 I CB 0.137 38.059 38.000 -0.130 0.000 1.414 42 I HN 0.380 nan 8.210 nan 0.000 0.566 43 P HA -0.000 nan 4.420 nan 0.000 0.261 43 P C -0.591 176.700 177.300 -0.015 0.000 1.183 43 P CA -0.112 62.907 63.100 -0.135 0.000 0.761 43 P CB -0.018 31.494 31.700 -0.314 0.000 0.785 44 T N -0.106 114.475 114.554 0.044 0.000 2.738 44 T HA 0.158 4.510 4.350 0.004 0.000 0.294 44 T C 1.284 176.064 174.700 0.134 0.000 0.914 44 T CA -0.646 61.497 62.100 0.073 0.000 1.052 44 T CB -0.044 68.869 68.868 0.075 0.000 0.897 44 T HN 0.028 nan 8.240 nan 0.000 0.522 45 V N 3.193 123.185 119.914 0.130 0.000 2.453 45 V HA 0.094 4.216 4.120 0.004 0.000 0.247 45 V C 2.159 178.359 176.094 0.176 0.000 1.048 45 V CA 1.915 64.314 62.300 0.166 0.000 1.049 45 V CB -1.194 30.719 31.823 0.150 0.000 0.672 45 V HN 0.977 nan 8.190 nan 0.000 0.457 46 G N -0.106 108.786 108.800 0.153 0.000 3.411 46 G HA2 0.472 4.434 3.960 0.004 0.000 0.186 46 G HA3 0.472 4.434 3.960 0.004 0.000 0.186 46 G C -0.332 174.769 174.900 0.334 0.000 1.766 46 G CA 0.291 45.538 45.100 0.244 0.000 0.971 46 G HN 0.447 nan 8.290 nan 0.000 0.590 47 F N -2.065 117.940 119.950 0.092 0.000 2.685 47 F HA 0.712 5.242 4.527 0.004 0.000 0.315 47 F C -1.218 174.576 175.800 -0.010 0.000 1.126 47 F CA -1.756 56.272 58.000 0.047 0.000 0.950 47 F CB 1.156 40.170 39.000 0.024 0.000 1.360 47 F HN 0.291 nan 8.300 nan 0.000 0.469 48 N N -0.058 118.651 118.700 0.016 0.000 2.238 48 N HA 0.746 5.488 4.740 0.004 0.000 0.302 48 N C -2.009 173.381 175.510 -0.200 0.000 1.072 48 N CA -0.953 52.019 53.050 -0.131 0.000 0.792 48 N CB 2.790 41.282 38.487 0.009 0.000 1.425 48 N HN 0.515 nan 8.380 nan 0.000 0.478 49 V N 1.557 121.266 119.914 -0.342 0.000 2.482 49 V HA 0.484 4.606 4.120 0.004 0.000 0.295 49 V C -0.605 175.282 176.094 -0.344 0.000 1.026 49 V CA -0.628 61.361 62.300 -0.519 0.000 0.856 49 V CB 1.411 32.708 31.823 -0.877 0.000 1.001 49 V HN 0.620 nan 8.190 nan 0.000 0.424 50 E N 1.711 121.724 120.200 -0.313 0.000 2.393 50 E HA 0.549 4.902 4.350 0.004 0.000 0.273 50 E C -1.053 175.464 176.600 -0.138 0.000 0.918 50 E CA -0.690 55.573 56.400 -0.228 0.000 0.773 50 E CB 2.696 32.193 29.700 -0.338 0.000 1.275 50 E HN 0.546 nan 8.360 nan 0.000 0.451 51 T N 0.974 115.490 114.554 -0.064 0.000 2.788 51 T HA 0.321 4.673 4.350 0.004 0.000 0.296 51 T C -0.113 174.617 174.700 0.051 0.000 1.009 51 T CA -0.458 61.653 62.100 0.018 0.000 0.949 51 T CB 0.671 69.559 68.868 0.033 0.000 0.946 51 T HN 0.075 nan 8.240 nan 0.000 0.453 52 V N 4.453 124.430 119.914 0.105 0.000 2.461 52 V HA 0.288 4.411 4.120 0.004 0.000 0.275 52 V C 0.718 176.982 176.094 0.283 0.000 1.047 52 V CA -0.456 61.923 62.300 0.132 0.000 0.955 52 V CB 1.113 32.950 31.823 0.023 0.000 0.988 52 V HN 0.946 nan 8.190 nan 0.000 0.471 53 T N 5.065 119.762 114.554 0.238 0.000 3.368 53 T HA 0.236 4.588 4.350 0.004 0.000 0.321 53 T C -0.578 174.301 174.700 0.298 0.000 1.830 53 T CA -0.148 62.099 62.100 0.245 0.000 1.494 53 T CB -0.612 68.339 68.868 0.137 0.000 1.045 53 T HN 0.525 nan 8.240 nan 0.000 0.729 54 Y N 3.182 123.641 120.300 0.265 0.000 2.367 54 Y HA 0.346 4.899 4.550 0.004 0.000 0.342 54 Y C 0.356 176.390 175.900 0.225 0.000 0.979 54 Y CA -1.187 57.053 58.100 0.233 0.000 1.161 54 Y CB 0.378 38.998 38.460 0.266 0.000 1.155 54 Y HN 0.252 nan 8.280 nan 0.000 0.503 55 K N 5.311 125.512 120.400 -0.332 0.000 3.372 55 K HA -0.304 4.018 4.320 0.004 0.000 0.272 55 K C 0.070 176.581 176.600 -0.148 0.000 1.037 55 K CA 0.946 57.009 56.287 -0.374 0.000 0.777 55 K CB -1.570 30.516 32.500 -0.690 0.000 1.347 55 K HN 1.009 nan 8.250 nan 0.000 0.460 56 N N -1.109 117.551 118.700 -0.066 0.000 2.741 56 N HA -0.201 4.541 4.740 0.004 0.000 0.250 56 N C -0.960 174.518 175.510 -0.053 0.000 1.115 56 N CA 1.231 54.254 53.050 -0.045 0.000 0.724 56 N CB -0.547 37.907 38.487 -0.054 0.000 1.090 56 N HN 0.428 nan 8.380 nan 0.000 0.558 57 V N -0.033 119.862 119.914 -0.031 0.000 2.569 57 V HA 0.419 4.542 4.120 0.004 0.000 0.301 57 V C -0.364 175.657 176.094 -0.123 0.000 1.044 57 V CA -0.926 61.289 62.300 -0.141 0.000 0.874 57 V CB 1.445 33.116 31.823 -0.253 0.000 1.002 57 V HN 0.115 nan 8.190 nan 0.000 0.424 58 K N 5.855 126.143 120.400 -0.187 0.000 2.339 58 K HA 0.409 4.731 4.320 0.004 0.000 0.286 58 K C -1.331 175.121 176.600 -0.248 0.000 1.050 58 K CA 0.069 56.301 56.287 -0.091 0.000 0.956 58 K CB 0.733 33.197 32.500 -0.059 0.000 0.990 58 K HN 0.608 nan 8.250 nan 0.000 0.475 59 F N 2.361 122.317 119.950 0.010 0.000 2.375 59 F HA 0.214 4.743 4.527 0.004 0.000 0.361 59 F C 0.143 175.964 175.800 0.035 0.000 1.117 59 F CA -0.968 57.042 58.000 0.017 0.000 1.037 59 F CB 0.975 39.994 39.000 0.031 0.000 1.192 59 F HN 0.397 nan 8.300 nan 0.000 0.452 60 N N 2.733 121.551 118.700 0.197 0.000 2.663 60 N HA 0.262 5.005 4.740 0.004 0.000 0.250 60 N C -0.907 174.786 175.510 0.305 0.000 1.129 60 N CA -0.130 53.051 53.050 0.219 0.000 0.995 60 N CB 0.743 39.393 38.487 0.271 0.000 1.324 60 N HN 0.196 nan 8.380 nan 0.000 0.512 61 V N 1.876 121.887 119.914 0.161 0.000 2.461 61 V HA 0.215 4.337 4.120 0.004 0.000 0.275 61 V C -0.355 175.762 176.094 0.038 0.000 1.047 61 V CA -0.526 61.860 62.300 0.144 0.000 0.955 61 V CB 0.313 32.152 31.823 0.026 0.000 0.988 61 V HN 0.585 nan 8.190 nan 0.000 0.471 62 W N 3.178 124.478 121.300 -0.001 0.000 2.322 62 W HA 0.413 5.075 4.660 0.004 0.000 0.321 62 W C -0.029 176.444 176.519 -0.078 0.000 0.991 62 W CA -0.961 56.358 57.345 -0.043 0.000 1.448 62 W CB 0.902 30.291 29.460 -0.119 0.000 1.239 62 W HN 0.608 nan 8.180 nan 0.000 0.399 63 D N 2.917 123.360 120.400 0.072 0.000 2.365 63 D HA 0.308 4.950 4.640 0.004 0.000 0.237 63 D C -0.831 175.538 176.300 0.114 0.000 1.190 63 D CA -0.035 53.994 54.000 0.048 0.000 0.867 63 D CB 0.839 41.642 40.800 0.004 0.000 1.050 63 D HN 0.025 nan 8.370 nan 0.000 0.491 64 V N 3.704 123.665 119.914 0.079 0.000 2.435 64 V HA 0.627 4.750 4.120 0.004 0.000 0.290 64 V C 1.416 177.682 176.094 0.287 0.000 1.030 64 V CA -0.895 61.522 62.300 0.194 0.000 0.881 64 V CB 1.427 33.345 31.823 0.158 0.000 0.983 64 V HN 0.668 nan 8.190 nan 0.000 0.445 65 G N 2.711 111.710 108.800 0.332 0.000 2.559 65 G HA2 0.396 4.358 3.960 0.004 0.000 0.235 65 G HA3 0.396 4.358 3.960 0.004 0.000 0.235 65 G C 0.649 175.827 174.900 0.463 0.000 1.266 65 G CA 0.276 45.567 45.100 0.317 0.000 0.847 65 G HN 1.209 nan 8.290 nan 0.000 0.583 66 G N 0.950 109.983 108.800 0.389 0.000 4.547 66 G HA2 0.357 4.319 3.960 0.004 0.000 0.301 66 G HA3 0.357 4.319 3.960 0.004 0.000 0.301 66 G C 0.280 175.312 174.900 0.220 0.000 1.240 66 G CA -0.371 45.009 45.100 0.467 0.000 0.970 66 G HN 0.529 nan 8.290 nan 0.000 0.574 67 Q N 0.441 120.333 119.800 0.154 0.000 2.340 67 Q HA 0.139 4.481 4.340 0.004 0.000 0.249 67 Q C 0.322 176.315 176.000 -0.012 0.000 0.957 67 Q CA -0.466 55.389 55.803 0.088 0.000 0.882 67 Q CB 1.502 30.296 28.738 0.092 0.000 1.235 67 Q HN 0.193 nan 8.270 nan 0.000 0.439 68 D N 1.765 122.148 120.400 -0.029 0.000 2.170 68 D HA -0.209 4.434 4.640 0.004 0.000 0.193 68 D C 1.138 177.369 176.300 -0.114 0.000 1.004 68 D CA 1.653 55.607 54.000 -0.076 0.000 0.860 68 D CB 0.271 41.039 40.800 -0.053 0.000 0.931 68 D HN 0.482 nan 8.370 nan 0.000 0.448 69 K N 0.289 120.637 120.400 -0.087 0.000 2.217 69 K HA -0.003 4.319 4.320 0.004 0.000 0.202 69 K C 2.025 178.569 176.600 -0.093 0.000 1.051 69 K CA 0.402 56.638 56.287 -0.084 0.000 0.952 69 K CB 0.132 32.593 32.500 -0.065 0.000 0.736 69 K HN 0.344 nan 8.250 nan 0.000 0.453 70 I N -2.510 118.006 120.570 -0.090 0.000 3.891 70 I HA 0.116 4.288 4.170 0.004 0.000 0.331 70 I C 1.205 177.174 176.117 -0.247 0.000 1.406 70 I CA -0.111 61.149 61.300 -0.067 0.000 1.139 70 I CB 0.189 38.227 38.000 0.063 0.000 1.056 70 I HN -0.098 nan 8.210 nan 0.000 0.399 71 R N 1.556 121.748 120.500 -0.513 0.000 2.100 71 R HA 0.119 4.461 4.340 0.004 0.000 0.220 71 R C -0.660 175.169 176.300 -0.785 0.000 1.091 71 R CA 0.786 56.139 56.100 -1.245 0.000 0.986 71 R CB -1.369 28.169 30.300 -1.270 0.000 0.888 71 R HN 0.349 nan 8.270 nan 0.000 0.444 72 P HA -0.107 nan 4.420 nan 0.000 0.229 72 P C 0.535 177.791 177.300 -0.072 0.000 1.150 72 P CA 1.171 64.172 63.100 -0.166 0.000 0.765 72 P CB -0.014 31.624 31.700 -0.105 0.000 0.783 73 L N -3.686 117.507 121.223 -0.051 0.000 2.558 73 L HA 0.088 4.430 4.340 0.004 0.000 0.225 73 L C 1.825 178.826 176.870 0.219 0.000 1.128 73 L CA 0.118 55.033 54.840 0.125 0.000 0.868 73 L CB -0.669 41.475 42.059 0.142 0.000 1.006 73 L HN 0.008 nan 8.230 nan 0.000 0.454 74 W N 1.324 122.642 121.300 0.029 0.000 2.363 74 W HA -0.123 4.539 4.660 0.004 0.000 0.296 74 W C 2.504 178.644 176.519 -0.632 0.000 1.212 74 W CA 0.541 57.867 57.345 -0.032 0.000 1.260 74 W CB -0.851 28.663 29.460 0.090 0.000 1.131 74 W HN 0.112 nan 8.180 nan 0.000 0.530 75 R N -0.470 119.693 120.500 -0.562 0.000 2.133 75 R HA -0.200 4.142 4.340 0.004 0.000 0.247 75 R C 1.976 177.814 176.300 -0.770 0.000 1.151 75 R CA 1.763 57.275 56.100 -0.980 0.000 0.971 75 R CB -1.271 28.758 30.300 -0.453 0.000 0.866 75 R HN 0.311 nan 8.270 nan 0.000 0.447 76 H N -1.500 117.262 119.070 -0.514 0.000 2.457 76 H HA -0.077 4.482 4.556 0.004 0.000 0.294 76 H C 1.027 175.986 175.328 -0.615 0.000 1.064 76 H CA 1.338 57.051 56.048 -0.557 0.000 1.330 76 H CB 0.052 29.393 29.762 -0.701 0.000 1.395 76 H HN 0.366 nan 8.280 nan 0.000 0.541 77 Y N -0.964 119.230 120.300 -0.177 0.000 2.466 77 Y HA -0.038 4.515 4.550 0.004 0.000 0.272 77 Y C 1.556 177.432 175.900 -0.041 0.000 1.169 77 Y CA -0.359 57.624 58.100 -0.195 0.000 1.285 77 Y CB 0.142 38.498 38.460 -0.174 0.000 1.078 77 Y HN 0.081 nan 8.280 nan 0.000 0.523 78 Y N 0.405 120.719 120.300 0.023 0.000 2.184 78 Y HA -0.094 4.459 4.550 0.004 0.000 0.290 78 Y C 1.417 177.300 175.900 -0.028 0.000 1.129 78 Y CA 0.036 58.142 58.100 0.010 0.000 1.144 78 Y CB -1.243 37.225 38.460 0.013 0.000 0.995 78 Y HN -0.170 nan 8.280 nan 0.000 0.513 79 T N 0.783 115.401 114.554 0.107 0.000 2.831 79 T HA 0.315 4.667 4.350 0.004 0.000 0.291 79 T C 1.220 175.922 174.700 0.002 0.000 0.981 79 T CA 0.893 63.013 62.100 0.034 0.000 1.174 79 T CB -0.093 68.769 68.868 -0.010 0.000 0.929 79 T HN 0.665 nan 8.240 nan 0.000 0.532 80 G N 3.236 112.043 108.800 0.012 0.000 2.176 80 G HA2 -0.243 3.719 3.960 0.004 0.000 0.252 80 G HA3 -0.243 3.719 3.960 0.004 0.000 0.252 80 G C 0.166 175.074 174.900 0.013 0.000 1.024 80 G CA -0.002 45.102 45.100 0.006 0.000 0.755 80 G HN 0.866 nan 8.290 nan 0.000 0.507 81 T N -0.345 114.228 114.554 0.032 0.000 2.867 81 T HA 0.564 4.917 4.350 0.004 0.000 0.282 81 T C 1.218 175.958 174.700 0.066 0.000 1.000 81 T CA -0.062 62.068 62.100 0.050 0.000 1.042 81 T CB 1.960 70.870 68.868 0.070 0.000 0.973 81 T HN 0.339 nan 8.240 nan 0.000 0.465 82 Q N 1.184 121.042 119.800 0.095 0.000 2.499 82 Q HA 0.291 4.633 4.340 0.004 0.000 0.213 82 Q C 1.133 177.217 176.000 0.139 0.000 0.929 82 Q CA -0.133 55.748 55.803 0.131 0.000 0.904 82 Q CB 0.481 29.350 28.738 0.217 0.000 1.052 82 Q HN 0.751 nan 8.270 nan 0.000 0.589 83 G N 0.767 109.657 108.800 0.150 0.000 2.416 83 G HA2 0.531 4.494 3.960 0.004 0.000 0.329 83 G HA3 0.531 4.494 3.960 0.004 0.000 0.329 83 G C -1.724 173.270 174.900 0.156 0.000 1.173 83 G CA -0.410 44.792 45.100 0.171 0.000 0.929 83 G HN 0.035 nan 8.290 nan 0.000 0.475 84 L N 2.594 123.910 121.223 0.156 0.000 2.305 84 L HA 0.656 4.999 4.340 0.004 0.000 0.284 84 L C -0.666 176.294 176.870 0.149 0.000 1.013 84 L CA -0.772 54.150 54.840 0.137 0.000 0.819 84 L CB 1.288 43.409 42.059 0.104 0.000 1.227 84 L HN 0.425 nan 8.230 nan 0.000 0.417 85 I N 5.890 126.540 120.570 0.132 0.000 2.337 85 I HA 0.221 4.393 4.170 0.004 0.000 0.285 85 I C -0.967 175.237 176.117 0.145 0.000 1.041 85 I CA -0.273 61.096 61.300 0.116 0.000 1.199 85 I CB 0.669 38.740 38.000 0.119 0.000 1.370 85 I HN 0.539 nan 8.210 nan 0.000 0.470 86 F N 7.711 127.666 119.950 0.010 0.000 2.350 86 F HA 0.371 4.901 4.527 0.003 0.000 0.365 86 F C 0.017 175.852 175.800 0.059 0.000 1.122 86 F CA -0.454 57.549 58.000 0.005 0.000 1.139 86 F CB 0.765 39.763 39.000 -0.003 0.000 1.220 86 F HN 0.034 nan 8.300 nan 0.000 0.499 87 V N 6.906 126.679 119.914 -0.235 0.000 2.461 87 V HA 0.315 4.438 4.120 0.004 0.000 0.275 87 V C -0.237 175.724 176.094 -0.221 0.000 1.047 87 V CA -0.565 61.680 62.300 -0.092 0.000 0.955 87 V CB 1.151 32.930 31.823 -0.074 0.000 0.988 87 V HN 0.451 nan 8.190 nan 0.000 0.471 88 V N 3.879 123.778 119.914 -0.025 0.000 2.487 88 V HA 0.324 4.447 4.120 0.004 0.000 0.298 88 V C -0.278 175.818 176.094 0.004 0.000 1.028 88 V CA -0.691 61.610 62.300 0.002 0.000 0.860 88 V CB 1.974 33.863 31.823 0.110 0.000 0.991 88 V HN 0.926 nan 8.190 nan 0.000 0.427 89 D N 3.329 123.724 120.400 -0.009 0.000 2.338 89 D HA 0.125 4.768 4.640 0.004 0.000 0.255 89 D C 0.803 177.103 176.300 -0.001 0.000 1.237 89 D CA -0.035 53.961 54.000 -0.007 0.000 0.883 89 D CB 1.351 42.147 40.800 -0.006 0.000 1.087 89 D HN 0.559 nan 8.370 nan 0.000 0.485 90 C N 3.411 122.708 119.300 -0.006 0.000 2.485 90 C HA 0.170 4.632 4.460 0.004 0.000 0.277 90 C C 2.477 177.454 174.990 -0.022 0.000 1.376 90 C CA 0.571 59.581 59.018 -0.013 0.000 1.759 90 C CB -0.957 26.773 27.740 -0.016 0.000 1.970 90 C HN 0.801 nan 8.230 nan 0.000 0.509 91 A N 0.058 122.867 122.820 -0.019 0.000 2.067 91 A HA -0.120 4.202 4.320 0.004 0.000 0.219 91 A C 1.140 178.708 177.584 -0.027 0.000 1.158 91 A CA 1.313 53.335 52.037 -0.025 0.000 0.661 91 A CB -0.363 18.627 19.000 -0.017 0.000 0.801 91 A HN 0.509 nan 8.150 nan 0.000 0.452 92 D N -0.179 120.211 120.400 -0.017 0.000 2.608 92 D HA 0.129 4.771 4.640 0.004 0.000 0.224 92 D C 1.183 177.473 176.300 -0.017 0.000 1.123 92 D CA -0.087 53.905 54.000 -0.013 0.000 1.030 92 D CB -0.160 40.641 40.800 0.002 0.000 1.093 92 D HN 0.356 nan 8.370 nan 0.000 0.497 93 R N 1.095 121.576 120.500 -0.031 0.000 2.189 93 R HA -0.076 4.266 4.340 0.004 0.000 0.223 93 R C 0.864 177.145 176.300 -0.031 0.000 1.092 93 R CA 0.954 57.032 56.100 -0.036 0.000 0.989 93 R CB 0.382 30.654 30.300 -0.047 0.000 0.876 93 R HN 0.297 nan 8.270 nan 0.000 0.457 94 D N -0.003 120.379 120.400 -0.029 0.000 2.149 94 D HA -0.096 4.547 4.640 0.004 0.000 0.201 94 D C 0.609 176.901 176.300 -0.014 0.000 0.972 94 D CA 1.011 54.995 54.000 -0.026 0.000 0.835 94 D CB 0.093 40.876 40.800 -0.029 0.000 0.966 94 D HN 0.146 nan 8.370 nan 0.000 0.476 95 R N 0.540 121.038 120.500 -0.002 0.000 3.311 95 R HA 0.185 4.527 4.340 0.004 0.000 0.332 95 R C 0.807 177.122 176.300 0.024 0.000 1.317 95 R CA -0.210 55.899 56.100 0.014 0.000 1.192 95 R CB 0.374 30.691 30.300 0.028 0.000 1.454 95 R HN 0.052 nan 8.270 nan 0.000 0.605 96 I N 0.340 120.913 120.570 0.005 0.000 2.628 96 I HA -0.085 4.087 4.170 0.004 0.000 0.255 96 I C 1.320 177.435 176.117 -0.004 0.000 1.119 96 I CA 1.370 62.673 61.300 0.006 0.000 1.448 96 I CB 0.291 38.280 38.000 -0.018 0.000 1.133 96 I HN 0.117 nan 8.210 nan 0.000 0.438 97 D N 0.453 120.840 120.400 -0.022 0.000 2.310 97 D HA -0.199 4.443 4.640 0.004 0.000 0.212 97 D C 1.889 178.179 176.300 -0.017 0.000 0.965 97 D CA 0.744 54.720 54.000 -0.041 0.000 0.879 97 D CB 0.087 40.861 40.800 -0.044 0.000 0.921 97 D HN 0.542 nan 8.370 nan 0.000 0.510 98 E N 0.402 120.614 120.200 0.020 0.000 2.051 98 E HA -0.062 4.290 4.350 0.004 0.000 0.189 98 E C 2.022 178.692 176.600 0.115 0.000 0.979 98 E CA 0.736 57.170 56.400 0.056 0.000 0.803 98 E CB 0.123 29.861 29.700 0.062 0.000 0.761 98 E HN 0.132 nan 8.360 nan 0.000 0.451 99 A N 1.395 124.305 122.820 0.149 0.000 1.930 99 A HA -0.172 4.151 4.320 0.004 0.000 0.217 99 A C 2.147 179.808 177.584 0.129 0.000 1.175 99 A CA 1.295 53.509 52.037 0.295 0.000 0.627 99 A CB -0.506 18.698 19.000 0.339 0.000 0.815 99 A HN 0.165 nan 8.150 nan 0.000 0.443 100 R N -0.432 120.058 120.500 -0.018 0.000 2.094 100 R HA -0.203 4.140 4.340 0.004 0.000 0.239 100 R C 2.389 178.544 176.300 -0.241 0.000 1.137 100 R CA 2.048 58.024 56.100 -0.207 0.000 0.943 100 R CB -0.338 29.818 30.300 -0.240 0.000 0.850 100 R HN 0.690 nan 8.270 nan 0.000 0.433 101 Q N -0.361 119.378 119.800 -0.101 0.000 2.050 101 Q HA -0.153 4.189 4.340 0.004 0.000 0.202 101 Q C 1.991 178.025 176.000 0.058 0.000 0.980 101 Q CA 1.222 57.006 55.803 -0.031 0.000 0.840 101 Q CB 0.015 28.757 28.738 0.006 0.000 0.898 101 Q HN 0.367 nan 8.270 nan 0.000 0.424 102 E N 0.651 120.930 120.200 0.133 0.000 2.150 102 E HA -0.144 4.208 4.350 0.004 0.000 0.193 102 E C 2.038 178.742 176.600 0.173 0.000 0.985 102 E CA 0.485 57.052 56.400 0.279 0.000 0.814 102 E CB -0.107 29.898 29.700 0.510 0.000 0.752 102 E HN 0.197 nan 8.360 nan 0.000 0.466 103 L N 0.698 121.793 121.223 -0.213 0.000 2.005 103 L HA -0.122 4.220 4.340 0.004 0.000 0.207 103 L C 2.151 178.935 176.870 -0.143 0.000 1.072 103 L CA 1.878 56.356 54.840 -0.604 0.000 0.744 103 L CB -0.620 40.809 42.059 -1.051 0.000 0.895 103 L HN 0.157 nan 8.230 nan 0.000 0.433 104 H N -0.880 118.068 119.070 -0.204 0.000 2.489 104 H HA -0.125 4.433 4.556 0.004 0.000 0.293 104 H C 2.086 177.381 175.328 -0.055 0.000 1.066 104 H CA 1.004 56.979 56.048 -0.122 0.000 1.305 104 H CB 0.247 29.950 29.762 -0.098 0.000 1.386 104 H HN 0.359 nan 8.280 nan 0.000 0.551 105 R N 0.737 121.305 120.500 0.113 0.000 2.153 105 R HA -0.050 4.293 4.340 0.004 0.000 0.218 105 R C 1.896 178.260 176.300 0.108 0.000 1.072 105 R CA 0.512 56.682 56.100 0.118 0.000 0.990 105 R CB 0.174 30.572 30.300 0.164 0.000 0.889 105 R HN 0.264 nan 8.270 nan 0.000 0.452 106 I N 0.719 121.334 120.570 0.075 0.000 2.260 106 I HA -0.189 3.983 4.170 0.004 0.000 0.237 106 I C 2.178 178.183 176.117 -0.187 0.000 1.075 106 I CA 0.814 62.090 61.300 -0.040 0.000 1.376 106 I CB -0.275 37.724 38.000 -0.002 0.000 1.107 106 I HN 0.131 nan 8.210 nan 0.000 0.420 107 I N -1.087 119.391 120.570 -0.154 0.000 2.850 107 I HA -0.164 4.009 4.170 0.004 0.000 0.266 107 I C 1.215 177.250 176.117 -0.137 0.000 1.257 107 I CA 1.708 62.914 61.300 -0.156 0.000 1.465 107 I CB -0.720 37.185 38.000 -0.157 0.000 1.091 107 I HN 0.212 nan 8.210 nan 0.000 0.467 108 N N 0.594 119.225 118.700 -0.115 0.000 2.236 108 N HA 0.036 4.779 4.740 0.004 0.000 0.196 108 N C 0.086 175.563 175.510 -0.056 0.000 1.114 108 N CA -0.150 52.852 53.050 -0.080 0.000 0.859 108 N CB 0.194 38.644 38.487 -0.061 0.000 0.982 108 N HN 0.332 nan 8.380 nan 0.000 0.493 109 D N 0.928 121.278 120.400 -0.084 0.000 2.425 109 D HA -0.037 4.605 4.640 0.004 0.000 0.247 109 D C 1.170 177.437 176.300 -0.054 0.000 1.147 109 D CA -0.009 53.959 54.000 -0.053 0.000 0.879 109 D CB 0.894 41.625 40.800 -0.115 0.000 1.179 109 D HN 0.301 nan 8.370 nan 0.000 0.456 110 R N 2.662 123.155 120.500 -0.011 0.000 2.285 110 R HA -0.041 4.301 4.340 0.004 0.000 0.213 110 R C 0.648 176.941 176.300 -0.011 0.000 1.068 110 R CA 1.029 57.121 56.100 -0.012 0.000 1.004 110 R CB 0.142 30.441 30.300 -0.001 0.000 0.873 110 R HN 0.264 nan 8.270 nan 0.000 0.467 111 E N 0.145 120.345 120.200 0.000 0.000 2.411 111 E HA 0.076 4.428 4.350 0.004 0.000 0.204 111 E C -0.075 176.503 176.600 -0.037 0.000 1.059 111 E CA -0.032 56.376 56.400 0.014 0.000 1.112 111 E CB 0.903 30.654 29.700 0.085 0.000 1.168 111 E HN 0.307 nan 8.360 nan 0.000 0.445 112 M N -1.187 118.361 119.600 -0.086 0.000 2.439 112 M HA 0.142 4.625 4.480 0.004 0.000 0.435 112 M C 1.184 177.432 176.300 -0.086 0.000 1.072 112 M CA 0.106 55.324 55.300 -0.137 0.000 0.953 112 M CB 0.408 32.819 32.600 -0.315 0.000 1.896 112 M HN -0.095 nan 8.290 nan 0.000 0.632 113 R N 0.817 121.284 120.500 -0.056 0.000 2.082 113 R HA -0.104 4.239 4.340 0.004 0.000 0.234 113 R C -0.053 176.232 176.300 -0.025 0.000 1.136 113 R CA 2.133 58.210 56.100 -0.039 0.000 0.935 113 R CB -0.126 30.156 30.300 -0.030 0.000 0.842 113 R HN 0.263 nan 8.270 nan 0.000 0.430 114 D N 0.617 121.004 120.400 -0.022 0.000 2.826 114 D HA 0.076 4.718 4.640 0.004 0.000 0.247 114 D C -0.804 175.496 176.300 -0.001 0.000 1.238 114 D CA 0.404 54.394 54.000 -0.017 0.000 0.894 114 D CB 0.088 40.873 40.800 -0.025 0.000 1.100 114 D HN 0.288 nan 8.370 nan 0.000 0.453 115 A N 0.737 123.563 122.820 0.010 0.000 2.292 115 A HA 0.419 4.741 4.320 0.004 0.000 0.319 115 A C 0.174 177.805 177.584 0.078 0.000 1.206 115 A CA -0.632 51.429 52.037 0.040 0.000 0.835 115 A CB 1.100 20.111 19.000 0.019 0.000 1.164 115 A HN 0.084 nan 8.150 nan 0.000 0.505 116 I N 2.644 123.280 120.570 0.110 0.000 2.496 116 I HA 0.126 4.298 4.170 0.004 0.000 0.285 116 I C -0.423 175.847 176.117 0.257 0.000 1.080 116 I CA 0.020 61.427 61.300 0.178 0.000 1.404 116 I CB 0.618 38.696 38.000 0.130 0.000 1.403 116 I HN 0.414 nan 8.210 nan 0.000 0.539 117 I N 7.633 128.414 120.570 0.353 0.000 2.355 117 I HA 0.267 4.439 4.170 0.004 0.000 0.288 117 I C -0.336 175.971 176.117 0.315 0.000 0.999 117 I CA -0.415 61.058 61.300 0.289 0.000 1.163 117 I CB 1.510 39.646 38.000 0.227 0.000 1.316 117 I HN 0.291 nan 8.210 nan 0.000 0.454 118 L N 8.338 129.689 121.223 0.214 0.000 2.298 118 L HA 0.643 4.985 4.340 0.004 0.000 0.284 118 L C -0.922 175.927 176.870 -0.036 0.000 1.013 118 L CA -0.129 54.727 54.840 0.026 0.000 0.824 118 L CB 0.849 42.908 42.059 0.000 0.000 1.221 118 L HN 0.400 nan 8.230 nan 0.000 0.418 119 I N 5.743 126.283 120.570 -0.050 0.000 2.315 119 I HA 0.274 4.446 4.170 0.004 0.000 0.291 119 I C -0.610 175.474 176.117 -0.054 0.000 1.006 119 I CA 0.116 61.431 61.300 0.025 0.000 1.265 119 I CB 0.699 38.733 38.000 0.057 0.000 1.387 119 I HN 0.379 nan 8.210 nan 0.000 0.475 120 F N 5.222 125.205 119.950 0.054 0.000 2.421 120 F HA 0.432 4.961 4.527 0.003 0.000 0.358 120 F C 0.857 176.657 175.800 -0.001 0.000 1.115 120 F CA -0.807 57.200 58.000 0.010 0.000 1.160 120 F CB 1.040 40.030 39.000 -0.016 0.000 1.123 120 F HN 0.517 nan 8.300 nan 0.000 0.508 121 A N 4.407 127.352 122.820 0.208 0.000 3.056 121 A HA 0.189 4.511 4.320 0.004 0.000 0.274 121 A C 0.470 178.099 177.584 0.075 0.000 1.661 121 A CA -0.414 51.683 52.037 0.099 0.000 1.363 121 A CB -1.095 17.932 19.000 0.044 0.000 1.139 121 A HN 0.702 nan 8.150 nan 0.000 0.598 122 N N 0.979 119.714 118.700 0.058 0.000 2.399 122 N HA 0.161 4.904 4.740 0.004 0.000 0.250 122 N C 0.174 175.671 175.510 -0.021 0.000 1.272 122 N CA 0.354 53.397 53.050 -0.012 0.000 0.928 122 N CB 0.153 38.608 38.487 -0.053 0.000 1.158 122 N HN 0.444 nan 8.380 nan 0.000 0.463 123 K N -0.335 120.040 120.400 -0.041 0.000 3.167 123 K HA -0.180 4.142 4.320 0.004 0.000 0.272 123 K C 0.081 176.671 176.600 -0.017 0.000 1.137 123 K CA 0.258 56.527 56.287 -0.029 0.000 0.800 123 K CB -0.899 31.588 32.500 -0.021 0.000 1.253 123 K HN 0.536 nan 8.250 nan 0.000 0.497 124 Q N 0.408 120.199 119.800 -0.014 0.000 2.364 124 Q HA -0.141 4.201 4.340 0.004 0.000 0.207 124 Q C 1.489 177.487 176.000 -0.003 0.000 0.970 124 Q CA 1.785 57.585 55.803 -0.005 0.000 0.888 124 Q CB 0.016 28.757 28.738 0.004 0.000 0.951 124 Q HN 0.674 nan 8.270 nan 0.000 0.469 125 D N -0.396 120.000 120.400 -0.007 0.000 2.269 125 D HA -0.103 4.539 4.640 0.004 0.000 0.208 125 D C 0.776 177.077 176.300 0.002 0.000 0.963 125 D CA 0.111 54.109 54.000 -0.003 0.000 0.864 125 D CB -0.157 40.639 40.800 -0.007 0.000 0.936 125 D HN 0.174 nan 8.370 nan 0.000 0.505 126 L N 1.573 122.797 121.223 0.002 0.000 2.464 126 L HA 0.115 4.457 4.340 0.004 0.000 0.264 126 L C -0.767 176.103 176.870 0.000 0.000 1.199 126 L CA -1.552 53.293 54.840 0.008 0.000 0.818 126 L CB 0.129 42.192 42.059 0.008 0.000 1.102 126 L HN -0.137 nan 8.230 nan 0.000 0.473 127 P HA -0.187 nan 4.420 nan 0.000 0.201 127 P C -0.146 177.142 177.300 -0.020 0.000 1.046 127 P CA 1.147 64.241 63.100 -0.009 0.000 0.942 127 P CB 0.019 31.708 31.700 -0.019 0.000 0.733 128 D N -0.524 119.854 120.400 -0.037 0.000 2.352 128 D HA 0.296 4.938 4.640 0.004 0.000 0.245 128 D C 0.831 177.108 176.300 -0.037 0.000 1.224 128 D CA 0.147 54.123 54.000 -0.041 0.000 0.879 128 D CB 1.087 41.851 40.800 -0.060 0.000 1.057 128 D HN 0.142 nan 8.370 nan 0.000 0.491 129 A N 3.859 126.662 122.820 -0.029 0.000 2.035 129 A HA 0.139 4.462 4.320 0.004 0.000 0.208 129 A C 0.946 178.508 177.584 -0.036 0.000 1.206 129 A CA 0.083 52.105 52.037 -0.026 0.000 0.773 129 A CB 0.001 18.993 19.000 -0.015 0.000 0.878 129 A HN 0.711 nan 8.150 nan 0.000 0.469 130 M N 0.263 119.835 119.600 -0.046 0.000 4.044 130 M HA -0.108 4.374 4.480 0.004 0.000 0.157 130 M C -1.487 174.760 176.300 -0.089 0.000 1.532 130 M CA 0.033 55.289 55.300 -0.074 0.000 1.096 130 M CB -0.570 31.988 32.600 -0.070 0.000 1.346 130 M HN 0.185 nan 8.290 nan 0.000 0.194 131 K N 5.779 126.098 120.400 -0.136 0.000 2.138 131 K HA 0.410 4.733 4.320 0.004 0.000 0.251 131 K C -1.991 174.507 176.600 -0.170 0.000 1.015 131 K CA -1.379 54.837 56.287 -0.118 0.000 0.917 131 K CB 0.239 32.712 32.500 -0.045 0.000 1.021 131 K HN 0.355 nan 8.250 nan 0.000 0.485 132 P HA -0.169 nan 4.420 nan 0.000 0.216 132 P C 1.166 178.432 177.300 -0.056 0.000 1.150 132 P CA 1.440 64.514 63.100 -0.044 0.000 0.837 132 P CB -0.091 31.608 31.700 -0.001 0.000 0.786 133 H N -0.152 118.902 119.070 -0.026 0.000 2.387 133 H HA -0.082 4.476 4.556 0.004 0.000 0.299 133 H C 1.765 177.078 175.328 -0.025 0.000 1.090 133 H CA 1.435 57.471 56.048 -0.019 0.000 1.332 133 H CB -0.959 28.797 29.762 -0.009 0.000 1.386 133 H HN 0.199 nan 8.280 nan 0.000 0.516 134 E N 0.449 120.234 120.200 -0.692 0.000 2.204 134 E HA -0.094 4.258 4.350 0.004 0.000 0.195 134 E C 2.104 178.580 176.600 -0.207 0.000 0.990 134 E CA 0.520 56.673 56.400 -0.413 0.000 0.821 134 E CB 0.173 29.600 29.700 -0.455 0.000 0.750 134 E HN 0.341 nan 8.360 nan 0.000 0.477 135 I N 1.157 121.619 120.570 -0.179 0.000 2.233 135 I HA -0.234 3.938 4.170 0.004 0.000 0.243 135 I C 2.306 178.340 176.117 -0.138 0.000 1.093 135 I CA 1.253 62.480 61.300 -0.122 0.000 1.380 135 I CB -1.134 36.815 38.000 -0.085 0.000 1.067 135 I HN 0.242 nan 8.210 nan 0.000 0.413 136 Q N 0.158 119.876 119.800 -0.138 0.000 2.045 136 Q HA -0.260 4.082 4.340 0.004 0.000 0.206 136 Q C 2.238 178.117 176.000 -0.200 0.000 0.991 136 Q CA 1.746 57.424 55.803 -0.208 0.000 0.851 136 Q CB -0.209 28.476 28.738 -0.088 0.000 0.911 136 Q HN 0.408 nan 8.270 nan 0.000 0.418 137 E N 1.059 121.192 120.200 -0.112 0.000 2.031 137 E HA -0.174 4.178 4.350 0.004 0.000 0.193 137 E C 1.867 178.405 176.600 -0.104 0.000 0.994 137 E CA 1.212 57.562 56.400 -0.083 0.000 0.800 137 E CB 0.098 29.775 29.700 -0.038 0.000 0.752 137 E HN 0.241 nan 8.360 nan 0.000 0.447 138 K N 0.227 120.562 120.400 -0.108 0.000 2.057 138 K HA -0.020 4.303 4.320 0.004 0.000 0.206 138 K C 2.215 178.732 176.600 -0.137 0.000 1.050 138 K CA 0.609 56.832 56.287 -0.106 0.000 0.935 138 K CB -0.121 32.325 32.500 -0.091 0.000 0.715 138 K HN 0.181 nan 8.250 nan 0.000 0.439 139 L N 0.540 121.670 121.223 -0.156 0.000 2.633 139 L HA -0.033 4.310 4.340 0.004 0.000 0.235 139 L C 0.700 177.436 176.870 -0.222 0.000 1.163 139 L CA 0.497 55.222 54.840 -0.193 0.000 0.859 139 L CB -0.713 41.239 42.059 -0.177 0.000 0.973 139 L HN 0.456 nan 8.230 nan 0.000 0.451 140 G N 0.347 109.036 108.800 -0.185 0.000 2.298 140 G HA2 -0.258 3.704 3.960 0.004 0.000 0.287 140 G HA3 -0.258 3.704 3.960 0.004 0.000 0.287 140 G C 0.341 175.183 174.900 -0.097 0.000 1.075 140 G CA -0.145 44.887 45.100 -0.114 0.000 0.960 140 G HN 0.181 nan 8.290 nan 0.000 0.502 141 L N 0.115 121.162 121.223 -0.293 0.000 2.585 141 L HA 0.198 4.540 4.340 0.004 0.000 0.226 141 L C 2.635 179.382 176.870 -0.205 0.000 1.113 141 L CA 1.710 56.205 54.840 -0.574 0.000 0.876 141 L CB -0.857 40.316 42.059 -1.477 0.000 1.072 141 L HN 0.348 nan 8.230 nan 0.000 0.468 142 T N -0.293 114.220 114.554 -0.068 0.000 2.570 142 T HA -0.280 4.072 4.350 0.004 0.000 0.266 142 T C 1.506 176.266 174.700 0.100 0.000 1.071 142 T CA 1.392 63.526 62.100 0.057 0.000 1.172 142 T CB -0.141 68.743 68.868 0.028 0.000 0.864 142 T HN 0.156 nan 8.240 nan 0.000 0.421 143 R N 1.422 121.957 120.500 0.058 0.000 4.231 143 R HA 0.220 4.562 4.340 0.004 0.000 0.250 143 R C -1.102 175.238 176.300 0.067 0.000 1.600 143 R CA -0.115 56.026 56.100 0.069 0.000 1.523 143 R CB -0.474 29.853 30.300 0.045 0.000 1.422 143 R HN 0.250 nan 8.270 nan 0.000 0.759 144 I N 2.976 123.629 120.570 0.138 0.000 2.437 144 I HA 0.346 4.518 4.170 0.004 0.000 0.279 144 I C -0.415 175.881 176.117 0.298 0.000 1.028 144 I CA -0.675 60.728 61.300 0.173 0.000 1.142 144 I CB 1.281 39.333 38.000 0.087 0.000 1.266 144 I HN 0.291 nan 8.210 nan 0.000 0.461 145 R N 3.293 123.886 120.500 0.155 0.000 2.854 145 R HA 0.532 4.874 4.340 0.004 0.000 0.271 145 R C -0.391 175.951 176.300 0.069 0.000 0.994 145 R CA -0.741 55.426 56.100 0.112 0.000 0.945 145 R CB 0.842 31.188 30.300 0.076 0.000 1.194 145 R HN 0.342 nan 8.270 nan 0.000 0.476 146 D N 0.511 120.937 120.400 0.044 0.000 2.772 146 D HA -0.169 4.473 4.640 0.004 0.000 0.233 146 D C -0.914 175.410 176.300 0.041 0.000 1.143 146 D CA 1.134 55.150 54.000 0.027 0.000 0.700 146 D CB -0.253 40.556 40.800 0.015 0.000 1.076 146 D HN 0.186 nan 8.370 nan 0.000 0.430 147 R N 0.196 120.741 120.500 0.074 0.000 2.566 147 R HA 0.342 4.684 4.340 0.004 0.000 0.271 147 R C -0.775 175.597 176.300 0.121 0.000 1.071 147 R CA -0.705 55.463 56.100 0.112 0.000 0.915 147 R CB 1.073 31.469 30.300 0.159 0.000 1.228 147 R HN -0.063 nan 8.270 nan 0.000 0.449 148 N N 3.951 122.730 118.700 0.131 0.000 2.918 148 N HA 0.146 4.888 4.740 0.004 0.000 0.247 148 N C -0.687 175.028 175.510 0.342 0.000 1.117 148 N CA -0.279 52.861 53.050 0.150 0.000 1.005 148 N CB 0.430 38.997 38.487 0.133 0.000 1.297 148 N HN 0.433 nan 8.380 nan 0.000 0.513 149 W N 2.587 124.015 121.300 0.212 0.000 2.576 149 W HA 0.551 5.213 4.660 0.003 0.000 0.360 149 W C -1.357 175.146 176.519 -0.026 0.000 1.109 149 W CA -1.085 56.320 57.345 0.101 0.000 1.237 149 W CB 0.448 29.915 29.460 0.012 0.000 1.369 149 W HN 0.262 nan 8.180 nan 0.000 0.609 150 Y N 1.077 121.341 120.300 -0.060 0.000 2.262 150 Y HA 0.321 4.873 4.550 0.004 0.000 0.317 150 Y C -1.595 174.121 175.900 -0.307 0.000 1.230 150 Y CA -0.821 56.971 58.100 -0.514 0.000 1.166 150 Y CB 0.766 38.082 38.460 -1.907 0.000 1.254 150 Y HN 0.307 nan 8.280 nan 0.000 0.405 151 V N 5.971 125.677 119.914 -0.346 0.000 2.461 151 V HA 0.298 4.421 4.120 0.004 0.000 0.275 151 V C -0.329 175.533 176.094 -0.386 0.000 1.047 151 V CA -0.103 62.047 62.300 -0.249 0.000 0.955 151 V CB 1.307 33.063 31.823 -0.112 0.000 0.988 151 V HN 0.660 nan 8.190 nan 0.000 0.471 152 Q N 8.200 127.901 119.800 -0.166 0.000 2.339 152 Q HA 0.469 4.811 4.340 0.004 0.000 0.268 152 Q C -2.828 173.255 176.000 0.138 0.000 1.027 152 Q CA -2.186 53.605 55.803 -0.020 0.000 0.759 152 Q CB 2.197 30.957 28.738 0.036 0.000 1.244 152 Q HN 0.399 nan 8.270 nan 0.000 0.464 153 P HA 0.146 nan 4.420 nan 0.000 0.267 153 P C -1.247 176.132 177.300 0.132 0.000 1.205 153 P CA 0.187 63.344 63.100 0.095 0.000 0.765 153 P CB 0.899 32.634 31.700 0.058 0.000 0.828 154 S N 1.932 117.685 115.700 0.087 0.000 2.607 154 S HA 0.622 5.095 4.470 0.004 0.000 0.273 154 S C -1.294 173.267 174.600 -0.065 0.000 1.148 154 S CA -0.734 57.462 58.200 -0.007 0.000 0.833 154 S CB 1.513 64.625 63.200 -0.146 0.000 1.130 154 S HN 0.531 nan 8.310 nan 0.000 0.470 155 C N 2.023 121.259 119.300 -0.107 0.000 3.233 155 C HA 0.753 5.216 4.460 0.004 0.000 0.299 155 C C 1.507 176.421 174.990 -0.125 0.000 1.060 155 C CA 0.192 59.155 59.018 -0.092 0.000 1.382 155 C CB -0.527 27.185 27.740 -0.047 0.000 1.828 155 C HN 1.233 nan 8.230 nan 0.000 0.530 156 A N 3.016 125.736 122.820 -0.167 0.000 1.986 156 A HA -0.147 4.175 4.320 0.004 0.000 0.220 156 A C 2.190 179.707 177.584 -0.111 0.000 1.171 156 A CA 2.860 54.789 52.037 -0.180 0.000 0.640 156 A CB -0.763 18.124 19.000 -0.189 0.000 0.811 156 A HN 1.140 nan 8.150 nan 0.000 0.451 157 T N -1.068 113.439 114.554 -0.079 0.000 2.746 157 T HA -0.185 4.167 4.350 0.004 0.000 0.267 157 T C 2.067 176.741 174.700 -0.043 0.000 1.039 157 T CA 2.096 64.163 62.100 -0.054 0.000 1.142 157 T CB -0.793 68.050 68.868 -0.041 0.000 0.866 157 T HN 0.750 nan 8.240 nan 0.000 0.444 158 S N 0.593 116.268 115.700 -0.042 0.000 2.439 158 S HA 0.454 4.926 4.470 0.004 0.000 0.224 158 S C 2.096 176.683 174.600 -0.022 0.000 1.029 158 S CA 0.658 58.843 58.200 -0.026 0.000 0.946 158 S CB -0.345 62.844 63.200 -0.018 0.000 0.797 158 S HN 1.163 nan 8.310 nan 0.000 0.504 159 G N 1.043 109.815 108.800 -0.047 0.000 2.231 159 G HA2 -0.156 3.806 3.960 0.004 0.000 0.206 159 G HA3 -0.156 3.806 3.960 0.004 0.000 0.206 159 G C -0.475 174.405 174.900 -0.033 0.000 0.996 159 G CA -0.086 44.986 45.100 -0.046 0.000 0.645 159 G HN 0.501 nan 8.290 nan 0.000 0.498 160 D N 0.996 121.384 120.400 -0.019 0.000 2.533 160 D HA 0.394 5.037 4.640 0.004 0.000 0.236 160 D C 1.510 177.810 176.300 -0.000 0.000 1.137 160 D CA 2.140 56.145 54.000 0.007 0.000 0.867 160 D CB 0.614 41.419 40.800 0.009 0.000 1.170 160 D HN 1.338 nan 8.370 nan 0.000 0.474 161 G N 1.824 110.658 108.800 0.058 0.000 2.253 161 G HA2 -0.323 3.639 3.960 0.004 0.000 0.251 161 G HA3 -0.323 3.639 3.960 0.004 0.000 0.251 161 G C 1.224 176.229 174.900 0.176 0.000 0.998 161 G CA 0.376 45.547 45.100 0.119 0.000 0.621 161 G HN 0.493 nan 8.290 nan 0.000 0.524 162 L N -1.005 120.217 121.223 -0.002 0.000 2.005 162 L HA 0.024 4.366 4.340 0.004 0.000 0.207 162 L C 2.575 179.413 176.870 -0.054 0.000 1.072 162 L CA 1.809 56.578 54.840 -0.120 0.000 0.744 162 L CB -0.622 41.171 42.059 -0.443 0.000 0.895 162 L HN 0.293 nan 8.230 nan 0.000 0.433 163 Y N 0.639 120.876 120.300 -0.106 0.000 2.224 163 Y HA -0.248 4.305 4.550 0.004 0.000 0.289 163 Y C 2.568 178.435 175.900 -0.055 0.000 1.146 163 Y CA 1.241 59.164 58.100 -0.295 0.000 1.182 163 Y CB -0.371 37.780 38.460 -0.515 0.000 0.983 163 Y HN 0.178 nan 8.280 nan 0.000 0.524 164 E N -0.404 119.922 120.200 0.210 0.000 2.097 164 E HA -0.188 4.165 4.350 0.004 0.000 0.196 164 E C 2.534 179.278 176.600 0.240 0.000 1.000 164 E CA 1.351 57.892 56.400 0.234 0.000 0.804 164 E CB -0.754 29.080 29.700 0.223 0.000 0.740 164 E HN 0.504 nan 8.360 nan 0.000 0.454 165 G N 0.661 109.600 108.800 0.233 0.000 2.446 165 G HA2 -0.256 3.707 3.960 0.004 0.000 0.217 165 G HA3 -0.256 3.707 3.960 0.004 0.000 0.217 165 G C 1.519 176.504 174.900 0.142 0.000 1.168 165 G CA 0.825 45.990 45.100 0.108 0.000 0.771 165 G HN 0.152 nan 8.290 nan 0.000 0.551 166 L N 0.437 121.719 121.223 0.099 0.000 2.012 166 L HA -0.130 4.212 4.340 0.004 0.000 0.210 166 L C 3.210 180.249 176.870 0.283 0.000 1.073 166 L CA 1.733 56.612 54.840 0.066 0.000 0.748 166 L CB -1.097 40.906 42.059 -0.094 0.000 0.891 166 L HN 0.193 nan 8.230 nan 0.000 0.431 167 T N -1.337 113.423 114.554 0.342 0.000 2.737 167 T HA -0.283 4.069 4.350 0.004 0.000 0.269 167 T C 1.334 176.151 174.700 0.195 0.000 1.040 167 T CA 1.801 64.086 62.100 0.307 0.000 1.142 167 T CB -0.416 68.633 68.868 0.301 0.000 0.861 167 T HN 0.514 nan 8.240 nan 0.000 0.456 168 W N 1.382 122.672 121.300 -0.017 0.000 2.388 168 W HA 0.062 4.724 4.660 0.004 0.000 0.294 168 W C 1.701 178.179 176.519 -0.069 0.000 1.212 168 W CA 0.559 57.800 57.345 -0.172 0.000 1.271 168 W CB -0.446 28.734 29.460 -0.467 0.000 1.126 168 W HN 0.172 nan 8.180 nan 0.000 0.535 169 L N -0.320 120.972 121.223 0.115 0.000 1.994 169 L HA -0.261 4.082 4.340 0.004 0.000 0.208 169 L C 2.538 179.411 176.870 0.005 0.000 1.071 169 L CA 1.974 56.848 54.840 0.057 0.000 0.745 169 L CB -1.520 40.735 42.059 0.327 0.000 0.892 169 L HN -0.143 nan 8.230 nan 0.000 0.431 170 T N -0.601 114.027 114.554 0.124 0.000 2.597 170 T HA -0.248 4.104 4.350 0.004 0.000 0.267 170 T C 2.095 176.776 174.700 -0.032 0.000 1.053 170 T CA 2.050 64.186 62.100 0.059 0.000 1.165 170 T CB -0.334 68.600 68.868 0.109 0.000 0.863 170 T HN 0.310 nan 8.240 nan 0.000 0.427 171 S N 1.396 117.028 115.700 -0.114 0.000 2.368 171 S HA -0.049 4.423 4.470 0.004 0.000 0.225 171 S C 1.776 176.203 174.600 -0.288 0.000 1.030 171 S CA 0.872 58.963 58.200 -0.181 0.000 0.999 171 S CB -0.336 62.746 63.200 -0.196 0.000 0.844 171 S HN 0.526 nan 8.310 nan 0.000 0.459 172 N N -0.079 118.306 118.700 -0.525 0.000 2.322 172 N HA 0.046 4.789 4.740 0.004 0.000 0.194 172 N C -0.372 174.946 175.510 -0.320 0.000 1.126 172 N CA 0.027 52.721 53.050 -0.593 0.000 0.845 172 N CB 0.157 37.893 38.487 -1.252 0.000 0.976 172 N HN 0.369 nan 8.380 nan 0.000 0.475 173 Y N 2.543 122.665 120.300 -0.297 0.000 2.930 173 Y HA 0.148 4.700 4.550 0.004 0.000 0.386 173 Y C 0.630 176.438 175.900 -0.153 0.000 1.185 173 Y CA -0.198 57.789 58.100 -0.188 0.000 1.922 173 Y CB -1.005 37.366 38.460 -0.148 0.000 2.006 173 Y HN -0.099 nan 8.280 nan 0.000 0.431 424 L N 0.749 121.962 121.223 -0.018 0.000 2.375 424 L HA 0.332 4.675 4.340 0.004 0.000 0.215 424 L C 1.655 178.515 176.870 -0.018 0.000 1.108 424 L CA 1.638 56.469 54.840 -0.016 0.000 0.830 424 L CB 0.129 42.179 42.059 -0.015 0.000 0.959 424 L HN 0.073 nan 8.230 nan 0.000 0.457 425 T N -1.380 113.161 114.554 -0.022 0.000 3.044 425 T HA -0.066 4.286 4.350 0.004 0.000 0.255 425 T C 1.749 176.433 174.700 -0.028 0.000 1.073 425 T CA 0.444 62.529 62.100 -0.026 0.000 1.125 425 T CB 0.106 68.956 68.868 -0.030 0.000 0.908 425 T HN 0.195 nan 8.240 nan 0.000 0.480 426 K N 0.985 121.368 120.400 -0.028 0.000 2.107 426 K HA -0.208 4.115 4.320 0.004 0.000 0.211 426 K C 1.910 178.494 176.600 -0.025 0.000 1.049 426 K CA 1.437 57.706 56.287 -0.029 0.000 0.927 426 K CB -0.301 32.184 32.500 -0.025 0.000 0.714 426 K HN 0.184 nan 8.250 nan 0.000 0.452 427 L N 0.993 122.204 121.223 -0.021 0.000 2.017 427 L HA -0.169 4.173 4.340 0.004 0.000 0.208 427 L C 2.310 179.169 176.870 -0.018 0.000 1.073 427 L CA 1.422 56.251 54.840 -0.017 0.000 0.745 427 L CB -0.479 41.571 42.059 -0.014 0.000 0.894 427 L HN 0.198 nan 8.230 nan 0.000 0.432 428 L N -1.299 119.912 121.223 -0.020 0.000 2.046 428 L HA -0.217 4.126 4.340 0.004 0.000 0.208 428 L C 2.426 179.282 176.870 -0.023 0.000 1.077 428 L CA 0.695 55.523 54.840 -0.019 0.000 0.747 428 L CB -0.610 41.437 42.059 -0.020 0.000 0.896 428 L HN 0.207 nan 8.230 nan 0.000 0.432 429 I N 0.657 121.209 120.570 -0.030 0.000 2.127 429 I HA -0.308 3.865 4.170 0.004 0.000 0.241 429 I C 2.896 178.994 176.117 -0.031 0.000 1.075 429 I CA 1.808 63.085 61.300 -0.038 0.000 1.334 429 I CB -1.482 36.489 38.000 -0.048 0.000 1.040 429 I HN 0.219 nan 8.210 nan 0.000 0.405 430 A N 0.233 123.037 122.820 -0.027 0.000 1.940 430 A HA -0.221 4.101 4.320 0.004 0.000 0.219 430 A C 2.286 179.861 177.584 -0.016 0.000 1.176 430 A CA 1.674 53.698 52.037 -0.021 0.000 0.631 430 A CB -0.636 18.353 19.000 -0.018 0.000 0.814 430 A HN 0.495 nan 8.150 nan 0.000 0.446 431 E N -0.565 119.626 120.200 -0.014 0.000 2.152 431 E HA -0.069 4.283 4.350 0.004 0.000 0.192 431 E C 1.970 178.565 176.600 -0.008 0.000 0.983 431 E CA 0.940 57.334 56.400 -0.010 0.000 0.818 431 E CB -0.094 29.601 29.700 -0.009 0.000 0.758 431 E HN 0.423 nan 8.360 nan 0.000 0.467 432 V N 1.664 121.571 119.914 -0.013 0.000 2.358 432 V HA -0.251 3.872 4.120 0.004 0.000 0.246 432 V C 2.082 178.171 176.094 -0.008 0.000 1.047 432 V CA 1.659 63.952 62.300 -0.011 0.000 1.035 432 V CB -0.292 31.520 31.823 -0.020 0.000 0.658 432 V HN 0.191 nan 8.190 nan 0.000 0.452 433 K N 0.782 121.175 120.400 -0.012 0.000 2.211 433 K HA -0.095 4.228 4.320 0.004 0.000 0.203 433 K C 2.060 178.660 176.600 -0.000 0.000 1.050 433 K CA 1.594 57.876 56.287 -0.008 0.000 0.945 433 K CB -0.232 32.259 32.500 -0.015 0.000 0.732 433 K HN 0.643 nan 8.250 nan 0.000 0.451 434 S N 0.248 115.948 115.700 -0.000 0.000 2.575 434 S HA 0.107 4.580 4.470 0.004 0.000 0.215 434 S C 0.768 175.373 174.600 0.008 0.000 0.966 434 S CA -0.422 57.779 58.200 0.003 0.000 0.911 434 S CB 0.084 63.284 63.200 0.000 0.000 0.780 434 S HN 0.043 nan 8.310 nan 0.000 0.514 435 R N 2.961 123.467 120.500 0.010 0.000 2.811 435 R HA 0.192 4.535 4.340 0.004 0.000 0.265 435 R C -2.555 173.758 176.300 0.022 0.000 1.026 435 R CA -1.402 54.708 56.100 0.016 0.000 1.142 435 R CB -0.658 29.653 30.300 0.019 0.000 1.027 435 R HN 0.258 nan 8.270 nan 0.000 0.465 436 P HA 0.013 nan 4.420 nan 0.000 0.267 436 P C 0.495 177.819 177.300 0.041 0.000 1.209 436 P CA 0.533 63.652 63.100 0.030 0.000 0.763 436 P CB 0.494 32.213 31.700 0.031 0.000 0.816 437 G N 4.203 113.026 108.800 0.039 0.000 2.199 437 G HA2 -0.293 3.669 3.960 0.004 0.000 0.254 437 G HA3 -0.293 3.669 3.960 0.004 0.000 0.254 437 G C 0.993 175.922 174.900 0.049 0.000 0.982 437 G CA 0.119 45.248 45.100 0.048 0.000 0.632 437 G HN 0.464 nan 8.290 nan 0.000 0.529 438 N N 0.912 119.635 118.700 0.039 0.000 2.515 438 N HA 0.078 4.821 4.740 0.004 0.000 0.185 438 N C 2.127 177.654 175.510 0.028 0.000 1.109 438 N CA 1.288 54.358 53.050 0.033 0.000 0.903 438 N CB -0.031 38.469 38.487 0.023 0.000 0.969 438 N HN 0.688 nan 8.380 nan 0.000 0.450 439 S N -1.169 114.546 115.700 0.026 0.000 2.650 439 S HA 0.162 4.634 4.470 0.004 0.000 0.219 439 S C 0.432 175.048 174.600 0.027 0.000 0.960 439 S CA -0.111 58.102 58.200 0.022 0.000 0.925 439 S CB 0.106 63.316 63.200 0.017 0.000 0.775 439 S HN 0.174 nan 8.310 nan 0.000 0.525 440 Q N -0.035 119.786 119.800 0.036 0.000 2.421 440 Q HA 0.430 4.772 4.340 0.004 0.000 0.280 440 Q C -1.075 174.958 176.000 0.055 0.000 1.085 440 Q CA -0.919 54.909 55.803 0.041 0.000 0.807 440 Q CB 2.268 31.028 28.738 0.038 0.000 1.405 440 Q HN 0.409 nan 8.270 nan 0.000 0.419 441 C N 0.348 119.684 119.300 0.060 0.000 2.657 441 C HA 0.048 4.510 4.460 0.004 0.000 0.420 441 C C 2.159 177.212 174.990 0.105 0.000 1.323 441 C CA -0.146 58.919 59.018 0.078 0.000 1.894 441 C CB -0.065 27.720 27.740 0.075 0.000 2.681 441 C HN 1.146 nan 8.230 nan 0.000 0.613 442 C N 3.266 122.646 119.300 0.134 0.000 2.422 442 C HA -0.042 4.421 4.460 0.004 0.000 0.279 442 C C 1.865 177.010 174.990 0.258 0.000 1.305 442 C CA 1.983 61.121 59.018 0.200 0.000 1.757 442 C CB -1.316 26.563 27.740 0.232 0.000 1.962 442 C HN 0.972 nan 8.230 nan 0.000 0.499 443 D N -1.589 118.969 120.400 0.264 0.000 2.454 443 D HA 0.117 4.760 4.640 0.004 0.000 0.219 443 D C 1.487 177.888 176.300 0.168 0.000 1.081 443 D CA 1.142 55.342 54.000 0.335 0.000 0.867 443 D CB -0.122 40.957 40.800 0.465 0.000 1.054 443 D HN 0.697 nan 8.370 nan 0.000 0.500 444 C N -1.730 117.626 119.300 0.094 0.000 3.772 444 C HA 0.661 5.124 4.460 0.004 0.000 0.293 444 C C 1.557 176.552 174.990 0.009 0.000 1.659 444 C CA 0.216 59.240 59.018 0.010 0.000 1.810 444 C CB -0.082 27.664 27.740 0.009 0.000 3.059 444 C HN 0.284 nan 8.230 nan 0.000 0.617 445 G N 1.817 110.639 108.800 0.036 0.000 2.225 445 G HA2 0.109 4.071 3.960 0.004 0.000 0.267 445 G HA3 0.109 4.071 3.960 0.004 0.000 0.267 445 G C 0.481 175.396 174.900 0.024 0.000 1.024 445 G CA 0.651 45.769 45.100 0.030 0.000 0.784 445 G HN 1.705 nan 8.290 nan 0.000 0.507 446 A N -0.152 122.686 122.820 0.030 0.000 2.346 446 A HA 0.811 5.133 4.320 0.004 0.000 0.255 446 A C 1.356 178.958 177.584 0.030 0.000 1.113 446 A CA 0.761 52.813 52.037 0.026 0.000 0.798 446 A CB 0.065 19.082 19.000 0.029 0.000 1.073 446 A HN 2.181 nan 8.150 nan 0.000 0.502 447 A N 1.130 123.965 122.820 0.026 0.000 2.565 447 A HA 0.361 4.684 4.320 0.004 0.000 0.237 447 A C 0.168 177.772 177.584 0.033 0.000 1.053 447 A CA 0.275 52.327 52.037 0.026 0.000 0.755 447 A CB -0.682 18.331 19.000 0.022 0.000 0.980 447 A HN 1.297 nan 8.150 nan 0.000 0.506 448 D N 2.495 122.912 120.400 0.028 0.000 7.216 448 D HA -0.046 4.596 4.640 0.004 0.000 0.166 448 D C -1.967 174.355 176.300 0.037 0.000 1.310 448 D CA 0.054 54.070 54.000 0.027 0.000 0.825 448 D CB -0.904 39.906 40.800 0.015 0.000 1.567 448 D HN 0.371 nan 8.370 nan 0.000 0.908 449 P HA 0.076 nan 4.420 nan 0.000 0.275 449 P C 0.523 177.856 177.300 0.054 0.000 1.228 449 P CA -0.404 62.747 63.100 0.084 0.000 0.786 449 P CB 1.103 32.855 31.700 0.088 0.000 0.927 450 T N -3.229 111.367 114.554 0.071 0.000 3.040 450 T HA 0.217 4.569 4.350 0.004 0.000 0.266 450 T C -0.299 174.230 174.700 -0.284 0.000 1.005 450 T CA -0.272 61.750 62.100 -0.129 0.000 0.906 450 T CB -0.364 68.367 68.868 -0.228 0.000 1.082 450 T HN 0.289 nan 8.240 nan 0.000 0.531 451 W N 1.897 123.165 121.300 -0.053 0.000 2.417 451 W HA 0.701 5.363 4.660 0.004 0.000 0.315 451 W C -0.768 175.689 176.519 -0.102 0.000 1.045 451 W CA -1.380 55.921 57.345 -0.074 0.000 1.221 451 W CB 1.351 30.758 29.460 -0.088 0.000 1.309 451 W HN 0.065 nan 8.180 nan 0.000 0.453 452 L N 3.576 124.851 121.223 0.086 0.000 2.282 452 L HA 0.544 4.886 4.340 0.004 0.000 0.288 452 L C 0.166 177.043 176.870 0.011 0.000 1.033 452 L CA -0.121 54.727 54.840 0.013 0.000 0.807 452 L CB 1.739 43.785 42.059 -0.021 0.000 1.209 452 L HN 0.261 nan 8.230 nan 0.000 0.423 453 S N 2.176 117.852 115.700 -0.041 0.000 2.681 453 S HA 0.129 4.601 4.470 0.004 0.000 0.313 453 S C 1.434 176.032 174.600 -0.005 0.000 1.137 453 S CA 0.093 58.279 58.200 -0.023 0.000 1.045 453 S CB -0.267 62.909 63.200 -0.040 0.000 1.208 453 S HN 0.926 nan 8.310 nan 0.000 0.523 454 T N 1.868 116.427 114.554 0.009 0.000 2.849 454 T HA -0.181 4.172 4.350 0.004 0.000 0.270 454 T C 1.517 176.224 174.700 0.012 0.000 1.066 454 T CA 1.523 63.626 62.100 0.005 0.000 1.130 454 T CB -0.447 68.422 68.868 0.002 0.000 0.864 454 T HN 0.730 nan 8.240 nan 0.000 0.481 455 N N 1.233 119.942 118.700 0.015 0.000 2.412 455 N HA 0.057 4.799 4.740 0.004 0.000 0.184 455 N C 1.422 176.988 175.510 0.094 0.000 1.101 455 N CA 0.316 53.370 53.050 0.006 0.000 0.881 455 N CB -0.172 38.287 38.487 -0.047 0.000 0.969 455 N HN 0.475 nan 8.380 nan 0.000 0.459 456 L N -1.257 120.026 121.223 0.100 0.000 2.878 456 L HA 0.368 4.710 4.340 0.004 0.000 0.253 456 L C 0.825 177.690 176.870 -0.009 0.000 1.135 456 L CA 0.116 55.036 54.840 0.134 0.000 0.943 456 L CB 0.159 42.235 42.059 0.027 0.000 1.307 456 L HN 0.113 nan 8.230 nan 0.000 0.545 457 G N 2.400 111.193 108.800 -0.012 0.000 2.350 457 G HA2 -0.185 3.777 3.960 0.004 0.000 0.298 457 G HA3 -0.185 3.777 3.960 0.004 0.000 0.298 457 G C -0.098 174.749 174.900 -0.089 0.000 1.037 457 G CA 0.512 45.596 45.100 -0.027 0.000 1.074 457 G HN 0.321 nan 8.290 nan 0.000 0.511 458 V N -2.396 117.437 119.914 -0.135 0.000 3.102 458 V HA 0.903 5.025 4.120 0.004 0.000 0.312 458 V C 0.070 176.124 176.094 -0.066 0.000 1.135 458 V CA -1.752 60.464 62.300 -0.140 0.000 1.022 458 V CB 2.454 34.096 31.823 -0.302 0.000 1.056 458 V HN 0.395 nan 8.190 nan 0.000 0.436 459 L N 2.913 124.125 121.223 -0.019 0.000 2.349 459 L HA 0.764 5.106 4.340 0.004 0.000 0.278 459 L C 0.016 176.905 176.870 0.030 0.000 0.996 459 L CA -0.249 54.596 54.840 0.008 0.000 0.825 459 L CB 2.073 44.144 42.059 0.019 0.000 1.243 459 L HN 1.078 nan 8.230 nan 0.000 0.412 460 T N -1.546 113.026 114.554 0.029 0.000 2.924 460 T HA 0.487 4.839 4.350 0.004 0.000 0.291 460 T C 0.280 175.047 174.700 0.111 0.000 1.045 460 T CA -0.899 61.219 62.100 0.030 0.000 1.015 460 T CB 1.732 70.531 68.868 -0.115 0.000 1.103 460 T HN 0.700 nan 8.240 nan 0.000 0.496 461 C N 1.032 120.380 119.300 0.081 0.000 2.633 461 C HA 0.471 4.933 4.460 0.004 0.000 0.345 461 C C 2.090 177.075 174.990 -0.009 0.000 1.384 461 C CA -0.764 58.316 59.018 0.104 0.000 2.418 461 C CB -1.198 26.576 27.740 0.057 0.000 2.425 461 C HN 1.012 nan 8.230 nan 0.000 0.705 462 I N 0.569 121.123 120.570 -0.027 0.000 2.567 462 I HA -0.171 4.001 4.170 0.004 0.000 0.257 462 I C 2.492 178.417 176.117 -0.322 0.000 1.184 462 I CA 1.461 62.535 61.300 -0.376 0.000 1.451 462 I CB -0.244 37.707 38.000 -0.082 0.000 1.089 462 I HN 0.703 nan 8.210 nan 0.000 0.441 463 Q N -0.387 119.324 119.800 -0.147 0.000 2.089 463 Q HA -0.128 4.214 4.340 0.004 0.000 0.195 463 Q C 2.450 178.403 176.000 -0.079 0.000 0.963 463 Q CA 1.639 57.380 55.803 -0.103 0.000 0.834 463 Q CB -0.347 28.363 28.738 -0.047 0.000 0.906 463 Q HN 0.565 nan 8.270 nan 0.000 0.452 464 C N 0.380 119.655 119.300 -0.041 0.000 2.440 464 C HA -0.059 4.403 4.460 0.004 0.000 0.278 464 C C 3.105 178.089 174.990 -0.009 0.000 1.295 464 C CA 0.942 59.981 59.018 0.035 0.000 1.738 464 C CB -0.924 26.875 27.740 0.097 0.000 1.987 464 C HN 0.584 nan 8.230 nan 0.000 0.492 465 S N 1.100 116.685 115.700 -0.192 0.000 2.389 465 S HA -0.171 4.301 4.470 0.004 0.000 0.231 465 S C 1.963 176.422 174.600 -0.236 0.000 1.052 465 S CA 2.276 60.272 58.200 -0.340 0.000 1.053 465 S CB -0.618 62.139 63.200 -0.740 0.000 0.886 465 S HN 0.665 nan 8.310 nan 0.000 0.456 466 G N 0.144 108.807 108.800 -0.229 0.000 2.422 466 G HA2 -0.089 3.873 3.960 0.004 0.000 0.218 466 G HA3 -0.089 3.873 3.960 0.004 0.000 0.218 466 G C 1.446 176.308 174.900 -0.062 0.000 1.140 466 G CA 0.994 45.995 45.100 -0.165 0.000 0.775 466 G HN 0.515 nan 8.290 nan 0.000 0.545 467 V N 0.359 120.271 119.914 -0.003 0.000 2.379 467 V HA -0.163 3.959 4.120 0.004 0.000 0.245 467 V C 2.402 178.501 176.094 0.009 0.000 1.044 467 V CA 1.627 63.934 62.300 0.012 0.000 1.036 467 V CB -0.809 31.037 31.823 0.039 0.000 0.664 467 V HN 0.475 nan 8.190 nan 0.000 0.453 468 H N 0.578 119.586 119.070 -0.103 0.000 2.353 468 H HA -0.177 4.381 4.556 0.004 0.000 0.298 468 H C 2.623 177.910 175.328 -0.067 0.000 1.103 468 H CA 1.963 57.939 56.048 -0.120 0.000 1.293 468 H CB 0.034 29.704 29.762 -0.154 0.000 1.372 468 H HN 0.357 nan 8.280 nan 0.000 0.501 469 R N 0.536 121.072 120.500 0.061 0.000 2.152 469 R HA -0.136 4.206 4.340 0.004 0.000 0.232 469 R C 2.324 178.628 176.300 0.007 0.000 1.117 469 R CA 1.235 57.346 56.100 0.018 0.000 0.981 469 R CB -0.046 30.236 30.300 -0.029 0.000 0.870 469 R HN 0.471 nan 8.270 nan 0.000 0.451 470 E N 0.886 121.082 120.200 -0.008 0.000 2.152 470 E HA -0.105 4.247 4.350 0.004 0.000 0.192 470 E C 1.623 178.219 176.600 -0.007 0.000 0.983 470 E CA 0.663 57.052 56.400 -0.018 0.000 0.818 470 E CB 0.083 29.763 29.700 -0.033 0.000 0.758 470 E HN 0.276 nan 8.360 nan 0.000 0.467 471 L N 0.004 121.219 121.223 -0.013 0.000 2.275 471 L HA 0.117 4.460 4.340 0.004 0.000 0.215 471 L C 1.171 178.148 176.870 0.178 0.000 1.119 471 L CA 0.490 55.337 54.840 0.012 0.000 0.790 471 L CB -0.726 41.280 42.059 -0.088 0.000 0.919 471 L HN 0.325 nan 8.230 nan 0.000 0.443 472 G N -0.886 107.987 108.800 0.122 0.000 2.663 472 G HA2 -0.184 3.778 3.960 0.004 0.000 0.686 472 G HA3 -0.184 3.778 3.960 0.004 0.000 0.686 472 G C 0.254 175.216 174.900 0.103 0.000 1.246 472 G CA -0.460 44.705 45.100 0.109 0.000 0.795 472 G HN -0.040 nan 8.290 nan 0.000 0.627 473 V N -0.582 119.360 119.914 0.045 0.000 2.828 473 V HA -0.121 4.002 4.120 0.004 0.000 0.260 473 V C 2.700 178.779 176.094 -0.024 0.000 1.101 473 V CA 2.576 64.887 62.300 0.018 0.000 1.123 473 V CB -0.752 31.070 31.823 -0.002 0.000 0.704 473 V HN 0.878 nan 8.190 nan 0.000 0.493 474 R N -0.133 120.326 120.500 -0.068 0.000 2.105 474 R HA -0.115 4.227 4.340 0.004 0.000 0.239 474 R C 1.984 178.079 176.300 -0.341 0.000 1.135 474 R CA 2.274 58.225 56.100 -0.248 0.000 0.967 474 R CB -0.199 29.877 30.300 -0.373 0.000 0.861 474 R HN 0.569 nan 8.270 nan 0.000 0.442 475 F N -1.563 118.410 119.950 0.038 0.000 2.559 475 F HA 0.257 4.786 4.527 0.004 0.000 0.286 475 F C 0.712 176.550 175.800 0.064 0.000 1.108 475 F CA -0.084 57.964 58.000 0.079 0.000 1.436 475 F CB 0.639 39.665 39.000 0.044 0.000 1.130 475 F HN -0.137 nan 8.300 nan 0.000 0.584 476 S N -0.267 115.546 115.700 0.188 0.000 2.533 476 S HA 0.636 5.108 4.470 0.004 0.000 0.271 476 S C -1.201 173.455 174.600 0.092 0.000 1.143 476 S CA -0.682 57.597 58.200 0.132 0.000 0.891 476 S CB 1.085 64.370 63.200 0.141 0.000 1.105 476 S HN 0.118 nan 8.310 nan 0.000 0.468 477 R N 3.111 123.653 120.500 0.070 0.000 2.358 477 R HA 0.461 4.803 4.340 0.004 0.000 0.309 477 R C -0.686 175.651 176.300 0.061 0.000 1.026 477 R CA -0.557 55.575 56.100 0.053 0.000 0.909 477 R CB 1.230 31.546 30.300 0.026 0.000 1.153 477 R HN 0.472 nan 8.270 nan 0.000 0.515 478 M N 2.541 122.192 119.600 0.084 0.000 2.180 478 M HA 0.301 4.783 4.480 0.004 0.000 0.358 478 M C -0.222 176.185 176.300 0.178 0.000 1.233 478 M CA -0.045 55.333 55.300 0.131 0.000 1.114 478 M CB 1.279 33.962 32.600 0.137 0.000 1.594 478 M HN 0.385 nan 8.290 nan 0.000 0.467 479 Q N 0.835 120.734 119.800 0.165 0.000 2.397 479 Q HA 0.412 4.754 4.340 0.004 0.000 0.275 479 Q C -0.879 175.088 176.000 -0.054 0.000 1.090 479 Q CA -0.492 55.364 55.803 0.090 0.000 0.809 479 Q CB 2.726 31.468 28.738 0.006 0.000 1.362 479 Q HN 0.701 nan 8.270 nan 0.000 0.431 480 S N 1.345 116.804 115.700 -0.403 0.000 2.537 480 S HA 0.298 4.770 4.470 0.004 0.000 0.275 480 S C 1.300 175.616 174.600 -0.472 0.000 1.272 480 S CA -0.389 57.256 58.200 -0.925 0.000 1.050 480 S CB 0.327 62.619 63.200 -1.513 0.000 0.961 480 S HN 0.601 nan 8.310 nan 0.000 0.496 481 L N 3.930 124.909 121.223 -0.406 0.000 2.093 481 L HA -0.048 4.295 4.340 0.004 0.000 0.208 481 L C 2.542 179.270 176.870 -0.237 0.000 1.085 481 L CA 1.122 55.815 54.840 -0.244 0.000 0.755 481 L CB -0.848 41.102 42.059 -0.181 0.000 0.904 481 L HN 0.638 nan 8.230 nan 0.000 0.435 482 T N -0.201 114.165 114.554 -0.314 0.000 2.851 482 T HA -0.003 4.350 4.350 0.004 0.000 0.262 482 T C 1.821 176.395 174.700 -0.211 0.000 1.043 482 T CA 1.096 63.056 62.100 -0.234 0.000 1.140 482 T CB 0.068 68.799 68.868 -0.227 0.000 0.872 482 T HN 0.192 nan 8.240 nan 0.000 0.446 483 L N -0.570 120.478 121.223 -0.292 0.000 2.642 483 L HA 0.310 4.652 4.340 0.004 0.000 0.233 483 L C 0.416 177.196 176.870 -0.150 0.000 1.077 483 L CA 0.074 54.797 54.840 -0.194 0.000 0.879 483 L CB 0.374 42.331 42.059 -0.170 0.000 1.151 483 L HN 0.088 nan 8.230 nan 0.000 0.495 484 D N 0.609 120.899 120.400 -0.184 0.000 2.294 484 D HA 0.332 4.974 4.640 0.004 0.000 0.250 484 D C -0.708 175.537 176.300 -0.093 0.000 1.058 484 D CA -0.270 53.666 54.000 -0.108 0.000 0.950 484 D CB 2.916 43.664 40.800 -0.087 0.000 1.158 484 D HN -0.140 nan 8.370 nan 0.000 0.453 485 L N 2.112 123.297 121.223 -0.064 0.000 2.257 485 L HA 0.351 4.694 4.340 0.004 0.000 0.290 485 L C -1.076 175.766 176.870 -0.046 0.000 1.044 485 L CA -0.268 54.538 54.840 -0.056 0.000 0.810 485 L CB 0.325 42.356 42.059 -0.048 0.000 1.193 485 L HN 0.147 nan 8.230 nan 0.000 0.425 486 L N 4.639 125.833 121.223 -0.049 0.000 2.362 486 L HA 0.724 5.067 4.340 0.004 0.000 0.271 486 L C 0.377 177.227 176.870 -0.035 0.000 1.002 486 L CA -0.597 54.218 54.840 -0.042 0.000 0.818 486 L CB 1.912 43.941 42.059 -0.051 0.000 1.298 486 L HN 0.624 nan 8.230 nan 0.000 0.420 487 G N 1.142 109.925 108.800 -0.028 0.000 2.471 487 G HA2 0.499 4.462 3.960 0.004 0.000 0.332 487 G HA3 0.499 4.462 3.960 0.004 0.000 0.332 487 G C -2.237 172.650 174.900 -0.022 0.000 1.176 487 G CA -1.324 43.762 45.100 -0.024 0.000 0.949 487 G HN 0.386 nan 8.290 nan 0.000 0.488 488 P HA -0.180 nan 4.420 nan 0.000 0.217 488 P C 2.197 179.487 177.300 -0.016 0.000 1.151 488 P CA 1.755 64.845 63.100 -0.018 0.000 0.849 488 P CB 0.298 31.988 31.700 -0.015 0.000 0.787 489 S N -0.741 114.949 115.700 -0.017 0.000 2.382 489 S HA -0.195 4.278 4.470 0.004 0.000 0.228 489 S C 1.745 176.335 174.600 -0.017 0.000 1.027 489 S CA 1.349 59.539 58.200 -0.017 0.000 0.991 489 S CB -0.733 62.457 63.200 -0.017 0.000 0.823 489 S HN 0.213 nan 8.310 nan 0.000 0.469 490 E N 0.030 120.219 120.200 -0.018 0.000 2.347 490 E HA 0.059 4.411 4.350 0.004 0.000 0.196 490 E C 1.044 177.635 176.600 -0.015 0.000 1.008 490 E CA 0.509 56.899 56.400 -0.017 0.000 0.852 490 E CB -0.005 29.684 29.700 -0.019 0.000 0.783 490 E HN 0.474 nan 8.360 nan 0.000 0.505 491 L N 0.891 122.104 121.223 -0.016 0.000 2.685 491 L HA 0.052 4.395 4.340 0.004 0.000 0.233 491 L C 1.409 178.275 176.870 -0.008 0.000 1.173 491 L CA -0.366 54.465 54.840 -0.014 0.000 0.961 491 L CB 0.202 42.249 42.059 -0.019 0.000 1.217 491 L HN 0.145 nan 8.230 nan 0.000 0.478 492 L N 0.061 121.281 121.223 -0.005 0.000 1.973 492 L HA -0.157 4.185 4.340 0.004 0.000 0.208 492 L C 2.153 179.028 176.870 0.008 0.000 1.073 492 L CA 2.025 56.864 54.840 -0.001 0.000 0.746 492 L CB -0.423 41.635 42.059 -0.002 0.000 0.891 492 L HN 0.168 nan 8.230 nan 0.000 0.433 493 L N -0.404 120.831 121.223 0.020 0.000 2.083 493 L HA -0.138 4.204 4.340 0.004 0.000 0.209 493 L C 2.615 179.498 176.870 0.022 0.000 1.083 493 L CA 1.602 56.463 54.840 0.035 0.000 0.752 493 L CB -1.131 40.973 42.059 0.075 0.000 0.899 493 L HN 0.334 nan 8.230 nan 0.000 0.433 494 A N -0.379 122.447 122.820 0.010 0.000 1.892 494 A HA -0.211 4.111 4.320 0.004 0.000 0.218 494 A C 2.258 179.844 177.584 0.003 0.000 1.188 494 A CA 1.910 53.947 52.037 -0.000 0.000 0.631 494 A CB -0.867 18.127 19.000 -0.010 0.000 0.822 494 A HN 0.394 nan 8.150 nan 0.000 0.447 495 L N -0.651 120.573 121.223 0.001 0.000 2.395 495 L HA -0.027 4.315 4.340 0.004 0.000 0.218 495 L C 1.358 178.231 176.870 0.006 0.000 1.130 495 L CA 0.600 55.441 54.840 0.002 0.000 0.826 495 L CB -0.174 41.883 42.059 -0.002 0.000 0.941 495 L HN 0.389 nan 8.230 nan 0.000 0.451 496 N N -1.313 117.392 118.700 0.009 0.000 2.187 496 N HA 0.120 4.862 4.740 0.004 0.000 0.212 496 N C 0.843 176.363 175.510 0.017 0.000 1.152 496 N CA 0.192 53.248 53.050 0.009 0.000 0.872 496 N CB 1.143 39.631 38.487 0.003 0.000 1.025 496 N HN 0.255 nan 8.380 nan 0.000 0.514 497 M N -0.548 119.070 119.600 0.030 0.000 3.091 497 M HA 0.371 4.853 4.480 0.004 0.000 0.175 497 M C -0.206 176.136 176.300 0.070 0.000 1.971 497 M CA 0.930 56.265 55.300 0.058 0.000 1.514 497 M CB 0.152 32.794 32.600 0.071 0.000 1.093 497 M HN 0.004 nan 8.290 nan 0.000 0.602 498 G N 1.587 110.420 108.800 0.054 0.000 2.785 498 G HA2 -0.237 3.725 3.960 0.004 0.000 0.685 498 G HA3 -0.237 3.725 3.960 0.004 0.000 0.685 498 G C -0.223 174.741 174.900 0.108 0.000 1.480 498 G CA -0.075 45.059 45.100 0.056 0.000 0.915 498 G HN 0.669 nan 8.290 nan 0.000 0.576 499 N N -0.067 118.693 118.700 0.100 0.000 2.036 499 N HA -0.133 4.610 4.740 0.004 0.000 0.195 499 N C 2.572 178.197 175.510 0.193 0.000 1.037 499 N CA 2.252 55.396 53.050 0.156 0.000 0.855 499 N CB -0.704 37.855 38.487 0.121 0.000 1.033 499 N HN 0.711 nan 8.380 nan 0.000 0.423 500 T N 0.964 115.595 114.554 0.127 0.000 2.652 500 T HA -0.077 4.275 4.350 0.004 0.000 0.267 500 T C 2.179 176.945 174.700 0.109 0.000 1.039 500 T CA 1.551 63.713 62.100 0.103 0.000 1.153 500 T CB -0.356 68.553 68.868 0.067 0.000 0.863 500 T HN 0.215 nan 8.240 nan 0.000 0.428 501 S N 0.919 116.686 115.700 0.112 0.000 2.359 501 S HA -0.088 4.385 4.470 0.004 0.000 0.224 501 S C 1.642 176.321 174.600 0.131 0.000 1.035 501 S CA 1.170 59.429 58.200 0.098 0.000 1.018 501 S CB -0.570 62.683 63.200 0.088 0.000 0.876 501 S HN 0.471 nan 8.310 nan 0.000 0.448 502 F N 3.210 123.185 119.950 0.041 0.000 2.051 502 F HA -0.127 4.402 4.527 0.004 0.000 0.296 502 F C 2.141 177.977 175.800 0.060 0.000 1.122 502 F CA 1.498 59.535 58.000 0.062 0.000 1.201 502 F CB -0.515 38.552 39.000 0.112 0.000 0.978 502 F HN 0.115 nan 8.300 nan 0.000 0.472 503 N N 0.629 119.462 118.700 0.221 0.000 2.289 503 N HA -0.219 4.523 4.740 0.004 0.000 0.184 503 N C 1.847 177.360 175.510 0.004 0.000 1.016 503 N CA 1.270 54.378 53.050 0.097 0.000 0.872 503 N CB -0.547 38.042 38.487 0.170 0.000 0.973 503 N HN 0.578 nan 8.380 nan 0.000 0.433 504 E N 0.681 120.888 120.200 0.012 0.000 2.130 504 E HA -0.154 4.198 4.350 0.004 0.000 0.196 504 E C 1.527 178.098 176.600 -0.049 0.000 0.998 504 E CA 1.130 57.525 56.400 -0.008 0.000 0.806 504 E CB 0.251 29.954 29.700 0.005 0.000 0.738 504 E HN 0.071 nan 8.360 nan 0.000 0.459 505 V N 0.549 120.397 119.914 -0.111 0.000 2.300 505 V HA -0.169 3.953 4.120 0.004 0.000 0.241 505 V C 2.342 178.330 176.094 -0.178 0.000 1.034 505 V CA 1.371 63.579 62.300 -0.153 0.000 1.021 505 V CB -0.297 31.396 31.823 -0.216 0.000 0.662 505 V HN 0.358 nan 8.190 nan 0.000 0.458 506 M N -0.278 119.156 119.600 -0.278 0.000 2.492 506 M HA 0.058 4.541 4.480 0.004 0.000 0.262 506 M C 1.152 177.416 176.300 -0.061 0.000 1.090 506 M CA 1.194 56.336 55.300 -0.263 0.000 1.110 506 M CB -0.635 31.668 32.600 -0.495 0.000 1.407 506 M HN 0.435 nan 8.290 nan 0.000 0.470 507 E N -0.437 119.754 120.200 -0.015 0.000 2.734 507 E HA 0.307 4.660 4.350 0.004 0.000 0.211 507 E C 1.358 177.987 176.600 0.048 0.000 0.991 507 E CA -0.173 56.264 56.400 0.061 0.000 1.065 507 E CB 0.460 30.192 29.700 0.054 0.000 1.047 507 E HN 0.264 nan 8.360 nan 0.000 0.470 508 A N 1.830 124.664 122.820 0.024 0.000 1.883 508 A HA -0.239 4.083 4.320 0.004 0.000 0.217 508 A C 1.933 179.540 177.584 0.039 0.000 1.186 508 A CA 1.271 53.318 52.037 0.016 0.000 0.624 508 A CB -0.387 18.609 19.000 -0.008 0.000 0.822 508 A HN 0.331 nan 8.150 nan 0.000 0.444 509 Q N -0.645 119.196 119.800 0.068 0.000 2.412 509 Q HA 0.521 4.863 4.340 0.004 0.000 0.298 509 Q C -0.779 175.293 176.000 0.120 0.000 0.938 509 Q CA -0.296 55.557 55.803 0.084 0.000 0.968 509 Q CB -0.374 28.409 28.738 0.075 0.000 1.187 509 Q HN 0.357 nan 8.270 nan 0.000 0.421 510 L N 2.666 123.937 121.223 0.079 0.000 2.305 510 L HA 0.537 4.879 4.340 0.004 0.000 0.284 510 L C -2.257 174.630 176.870 0.027 0.000 1.013 510 L CA -1.885 52.976 54.840 0.035 0.000 0.819 510 L CB 1.273 43.317 42.059 -0.026 0.000 1.227 510 L HN 0.230 nan 8.230 nan 0.000 0.417 511 P HA 0.386 nan 4.420 nan 0.000 0.279 511 P C -0.043 177.293 177.300 0.060 0.000 1.276 511 P CA -0.523 62.618 63.100 0.069 0.000 0.801 511 P CB 1.072 32.841 31.700 0.116 0.000 1.127 512 S N -0.890 114.877 115.700 0.110 0.000 2.336 512 S HA -0.059 4.413 4.470 0.004 0.000 0.216 512 S C 1.009 175.677 174.600 0.113 0.000 1.032 512 S CA 0.838 59.088 58.200 0.083 0.000 0.973 512 S CB -0.878 62.360 63.200 0.064 0.000 0.888 512 S HN 0.760 nan 8.310 nan 0.000 0.455 513 H N 0.280 119.336 119.070 -0.025 0.000 2.582 513 H HA 0.466 5.024 4.556 0.004 0.000 0.345 513 H C 1.067 176.378 175.328 -0.028 0.000 1.104 513 H CA -0.120 55.913 56.048 -0.025 0.000 1.390 513 H CB -0.045 29.706 29.762 -0.017 0.000 1.461 513 H HN 0.421 nan 8.280 nan 0.000 0.551 514 G N 2.337 111.020 108.800 -0.195 0.000 2.212 514 G HA2 -0.254 3.708 3.960 0.004 0.000 0.267 514 G HA3 -0.254 3.708 3.960 0.004 0.000 0.267 514 G C 0.725 175.507 174.900 -0.197 0.000 1.002 514 G CA 0.467 45.423 45.100 -0.240 0.000 0.729 514 G HN 1.111 nan 8.290 nan 0.000 0.517 515 G N -0.124 108.581 108.800 -0.159 0.000 2.414 515 G HA2 0.440 4.403 3.960 0.004 0.000 0.236 515 G HA3 0.440 4.403 3.960 0.004 0.000 0.236 515 G C -0.341 174.443 174.900 -0.193 0.000 1.293 515 G CA -0.087 44.919 45.100 -0.157 0.000 0.869 515 G HN 0.201 nan 8.290 nan 0.000 0.556 516 P HA 0.017 nan 4.420 nan 0.000 0.230 516 P C 0.728 177.725 177.300 -0.506 0.000 1.158 516 P CA 0.504 63.487 63.100 -0.195 0.000 0.769 516 P CB 0.273 31.968 31.700 -0.008 0.000 0.807 517 K N 1.569 121.531 120.400 -0.730 0.000 2.416 517 K HA 0.111 4.433 4.320 0.004 0.000 0.283 517 K C -1.976 174.281 176.600 -0.571 0.000 1.037 517 K CA -1.392 54.245 56.287 -1.082 0.000 0.995 517 K CB 0.268 32.366 32.500 -0.670 0.000 0.938 517 K HN 0.011 nan 8.250 nan 0.000 0.475 518 P HA 0.197 nan 4.420 nan 0.000 0.306 518 P C -1.097 176.111 177.300 -0.153 0.000 1.309 518 P CA -0.600 62.353 63.100 -0.245 0.000 0.759 518 P CB 1.137 32.732 31.700 -0.175 0.000 1.314 519 S N -2.748 112.897 115.700 -0.092 0.000 2.704 519 S HA 0.637 5.109 4.470 0.004 0.000 0.296 519 S C 1.197 175.777 174.600 -0.032 0.000 1.138 519 S CA -0.067 58.100 58.200 -0.056 0.000 0.875 519 S CB 0.853 64.023 63.200 -0.050 0.000 1.151 519 S HN 0.546 nan 8.310 nan 0.000 0.500 520 A N 1.369 124.178 122.820 -0.018 0.000 1.900 520 A HA -0.249 4.074 4.320 0.004 0.000 0.250 520 A C 0.720 178.298 177.584 -0.011 0.000 2.132 520 A CA 2.629 54.661 52.037 -0.008 0.000 0.861 520 A CB -1.926 17.070 19.000 -0.006 0.000 0.830 520 A HN 1.113 nan 8.150 nan 0.000 0.499 521 E N -0.155 120.036 120.200 -0.015 0.000 2.400 521 E HA 0.611 4.963 4.350 0.004 0.000 0.232 521 E C -0.615 175.971 176.600 -0.023 0.000 0.988 521 E CA -0.018 56.372 56.400 -0.017 0.000 0.823 521 E CB 0.935 30.626 29.700 -0.016 0.000 1.246 521 E HN 0.232 nan 8.360 nan 0.000 0.441 522 S N 1.220 116.905 115.700 -0.025 0.000 2.690 522 S HA 0.258 4.730 4.470 0.004 0.000 0.291 522 S C -0.328 174.259 174.600 -0.022 0.000 1.138 522 S CA -0.953 57.230 58.200 -0.028 0.000 1.013 522 S CB 0.921 64.098 63.200 -0.039 0.000 1.053 522 S HN 0.627 nan 8.310 nan 0.000 0.539 523 D N 1.357 121.744 120.400 -0.021 0.000 2.487 523 D HA -0.021 4.621 4.640 0.004 0.000 0.243 523 D C 1.237 177.530 176.300 -0.011 0.000 1.154 523 D CA 0.078 54.068 54.000 -0.018 0.000 0.876 523 D CB 0.382 41.172 40.800 -0.016 0.000 1.161 523 D HN 0.227 nan 8.370 nan 0.000 0.478 524 M N 3.612 123.203 119.600 -0.015 0.000 2.108 524 M HA -0.120 4.362 4.480 0.004 0.000 0.257 524 M C 2.012 178.312 176.300 0.000 0.000 1.071 524 M CA 1.856 57.149 55.300 -0.012 0.000 1.093 524 M CB -1.447 31.137 32.600 -0.027 0.000 1.345 524 M HN 0.664 nan 8.290 nan 0.000 0.403 525 G N -0.732 108.066 108.800 -0.003 0.000 2.476 525 G HA2 -0.248 3.714 3.960 0.004 0.000 0.218 525 G HA3 -0.248 3.714 3.960 0.004 0.000 0.218 525 G C 1.428 176.341 174.900 0.022 0.000 1.164 525 G CA 1.753 46.856 45.100 0.004 0.000 0.768 525 G HN 0.488 nan 8.290 nan 0.000 0.560 526 T N 0.751 115.317 114.554 0.020 0.000 2.788 526 T HA -0.071 4.281 4.350 0.004 0.000 0.268 526 T C 2.456 177.197 174.700 0.069 0.000 1.044 526 T CA 1.254 63.373 62.100 0.032 0.000 1.139 526 T CB -0.146 68.723 68.868 0.002 0.000 0.867 526 T HN 0.326 nan 8.240 nan 0.000 0.454 527 R N 0.812 121.347 120.500 0.058 0.000 2.070 527 R HA 0.038 4.380 4.340 0.004 0.000 0.233 527 R C 2.745 179.135 176.300 0.150 0.000 1.137 527 R CA 1.163 57.325 56.100 0.103 0.000 0.945 527 R CB -0.316 30.022 30.300 0.064 0.000 0.845 527 R HN 0.252 nan 8.270 nan 0.000 0.430 528 R N 1.090 121.641 120.500 0.085 0.000 2.083 528 R HA -0.176 4.167 4.340 0.004 0.000 0.237 528 R C 1.333 177.675 176.300 0.069 0.000 1.137 528 R CA 2.100 58.237 56.100 0.060 0.000 0.951 528 R CB -0.246 30.066 30.300 0.020 0.000 0.851 528 R HN 0.187 nan 8.270 nan 0.000 0.434 529 D N -0.644 119.805 120.400 0.080 0.000 2.178 529 D HA -0.191 4.451 4.640 0.004 0.000 0.201 529 D C 1.547 177.933 176.300 0.144 0.000 0.980 529 D CA 1.108 55.158 54.000 0.082 0.000 0.842 529 D CB -0.296 40.550 40.800 0.077 0.000 0.948 529 D HN 0.351 nan 8.370 nan 0.000 0.472 530 Y N 1.088 121.436 120.300 0.080 0.000 2.176 530 Y HA -0.027 4.525 4.550 0.004 0.000 0.291 530 Y C 2.195 178.208 175.900 0.188 0.000 1.122 530 Y CA 1.080 59.266 58.100 0.143 0.000 1.128 530 Y CB -0.352 38.146 38.460 0.063 0.000 1.005 530 Y HN -0.158 nan 8.280 nan 0.000 0.509 531 I N -0.058 120.579 120.570 0.112 0.000 2.361 531 I HA -0.328 3.844 4.170 0.004 0.000 0.251 531 I C 2.521 178.650 176.117 0.021 0.000 1.133 531 I CA 1.672 63.025 61.300 0.087 0.000 1.413 531 I CB -0.285 37.836 38.000 0.202 0.000 1.073 531 I HN 0.367 nan 8.210 nan 0.000 0.424 532 M N 0.079 119.657 119.600 -0.036 0.000 2.200 532 M HA -0.132 4.350 4.480 0.004 0.000 0.265 532 M C 2.341 178.542 176.300 -0.166 0.000 1.066 532 M CA 1.742 56.972 55.300 -0.117 0.000 1.127 532 M CB -0.061 32.477 32.600 -0.103 0.000 1.379 532 M HN 0.279 nan 8.290 nan 0.000 0.420 533 A N -0.064 122.671 122.820 -0.142 0.000 1.968 533 A HA -0.171 4.151 4.320 0.004 0.000 0.217 533 A C 2.082 179.467 177.584 -0.331 0.000 1.169 533 A CA 1.665 53.564 52.037 -0.230 0.000 0.638 533 A CB -0.542 18.355 19.000 -0.171 0.000 0.812 533 A HN 0.497 nan 8.150 nan 0.000 0.446 534 K N -1.625 118.635 120.400 -0.233 0.000 2.007 534 K HA -0.115 4.207 4.320 0.004 0.000 0.206 534 K C 1.696 178.182 176.600 -0.191 0.000 1.047 534 K CA 1.620 57.775 56.287 -0.220 0.000 0.937 534 K CB -0.257 32.017 32.500 -0.376 0.000 0.718 534 K HN 0.533 nan 8.250 nan 0.000 0.438 535 Y N -0.314 119.935 120.300 -0.085 0.000 2.436 535 Y HA -0.027 4.525 4.550 0.004 0.000 0.288 535 Y C 2.029 177.746 175.900 -0.305 0.000 1.112 535 Y CA 0.244 58.339 58.100 -0.008 0.000 1.220 535 Y CB 0.528 38.965 38.460 -0.038 0.000 1.073 535 Y HN -0.136 nan 8.280 nan 0.000 0.552 536 V N -0.585 119.104 119.914 -0.375 0.000 2.492 536 V HA -0.119 4.004 4.120 0.004 0.000 0.241 536 V C 1.989 177.725 176.094 -0.596 0.000 1.041 536 V CA 1.593 63.497 62.300 -0.660 0.000 1.057 536 V CB -0.045 31.319 31.823 -0.765 0.000 0.711 536 V HN 0.278 nan 8.190 nan 0.000 0.468 537 E N -0.835 119.092 120.200 -0.455 0.000 2.250 537 E HA -0.099 4.253 4.350 0.004 0.000 0.192 537 E C 0.181 176.590 176.600 -0.318 0.000 0.986 537 E CA 0.356 56.543 56.400 -0.355 0.000 0.849 537 E CB 0.129 29.659 29.700 -0.284 0.000 0.797 537 E HN 0.798 nan 8.360 nan 0.000 0.482 538 H N -1.083 117.828 119.070 -0.265 0.000 2.839 538 H HA -0.144 4.414 4.556 0.004 0.000 0.298 538 H C 1.232 176.346 175.328 -0.357 0.000 1.224 538 H CA 0.390 56.271 56.048 -0.278 0.000 1.144 538 H CB -0.947 28.679 29.762 -0.226 0.000 1.372 538 H HN 0.123 nan 8.280 nan 0.000 0.408 539 R N 0.006 120.214 120.500 -0.487 0.000 2.080 539 R HA -0.132 4.210 4.340 0.004 0.000 0.236 539 R C 1.141 177.126 176.300 -0.524 0.000 1.137 539 R CA 2.150 57.851 56.100 -0.665 0.000 0.943 539 R CB -0.218 29.413 30.300 -1.116 0.000 0.846 539 R HN 0.346 nan 8.270 nan 0.000 0.431 540 F N 0.295 120.200 119.950 -0.075 0.000 2.773 540 F HA 0.283 4.812 4.527 0.004 0.000 0.304 540 F C 0.908 176.662 175.800 -0.077 0.000 1.129 540 F CA -0.586 57.380 58.000 -0.057 0.000 1.378 540 F CB 0.056 39.036 39.000 -0.034 0.000 1.095 540 F HN -0.048 nan 8.300 nan 0.000 0.565 541 A N 1.211 124.020 122.820 -0.018 0.000 2.340 541 A HA 0.415 4.737 4.320 0.004 0.000 0.268 541 A C 0.494 178.036 177.584 -0.070 0.000 1.100 541 A CA -0.679 51.310 52.037 -0.081 0.000 0.803 541 A CB 0.287 19.172 19.000 -0.191 0.000 1.043 541 A HN 0.369 nan 8.150 nan 0.000 0.488 542 R N 0.189 120.648 120.500 -0.069 0.000 2.638 542 R HA 0.126 4.468 4.340 0.004 0.000 0.268 542 R C -0.151 176.112 176.300 -0.061 0.000 1.006 542 R CA 0.407 56.476 56.100 -0.051 0.000 1.088 542 R CB 0.226 30.497 30.300 -0.047 0.000 0.950 542 R HN 0.688 nan 8.270 nan 0.000 0.419 543 R N 3.009 123.482 120.500 -0.044 0.000 2.460 543 R HA 0.497 4.839 4.340 0.004 0.000 0.303 543 R C -1.165 175.113 176.300 -0.037 0.000 0.968 543 R CA -0.024 56.048 56.100 -0.046 0.000 0.889 543 R CB 0.922 31.199 30.300 -0.039 0.000 1.123 543 R HN 0.899 nan 8.270 nan 0.000 0.455 544 C N -1.507 117.769 119.300 -0.040 0.000 3.241 544 C HA 0.497 4.960 4.460 0.004 0.000 0.354 544 C C 0.029 174.999 174.990 -0.033 0.000 1.462 544 C CA -1.046 57.954 59.018 -0.031 0.000 1.169 544 C CB 0.622 28.348 27.740 -0.023 0.000 1.618 544 C HN 0.733 nan 8.230 nan 0.000 0.429 548 P HA -0.204 nan 4.420 nan 0.000 0.210 548 P C 1.281 178.626 177.300 0.076 0.000 1.189 548 P CA 1.801 64.923 63.100 0.037 0.000 0.920 548 P CB 0.252 31.960 31.700 0.013 0.000 0.782 549 Q N -0.086 119.741 119.800 0.045 0.000 2.123 549 Q HA -0.119 4.223 4.340 0.004 0.000 0.199 549 Q C 2.258 178.328 176.000 0.116 0.000 0.966 549 Q CA 1.306 57.142 55.803 0.055 0.000 0.845 549 Q CB -0.938 27.781 28.738 -0.032 0.000 0.907 549 Q HN 0.057 nan 8.270 nan 0.000 0.439 550 R N 0.056 120.605 120.500 0.082 0.000 2.127 550 R HA -0.165 4.177 4.340 0.004 0.000 0.238 550 R C 1.905 178.277 176.300 0.120 0.000 1.134 550 R CA 1.336 57.486 56.100 0.084 0.000 0.975 550 R CB -0.286 30.045 30.300 0.051 0.000 0.865 550 R HN 0.434 nan 8.270 nan 0.000 0.447 551 L N 0.509 121.817 121.223 0.142 0.000 1.994 551 L HA -0.198 4.145 4.340 0.004 0.000 0.208 551 L C 2.117 179.110 176.870 0.204 0.000 1.071 551 L CA 1.878 56.818 54.840 0.166 0.000 0.745 551 L CB -0.982 41.181 42.059 0.174 0.000 0.892 551 L HN 0.345 nan 8.230 nan 0.000 0.431 552 W N 0.369 121.694 121.300 0.042 0.000 2.305 552 W HA -0.287 4.375 4.660 0.003 0.000 0.308 552 W C 2.115 178.647 176.519 0.022 0.000 1.226 552 W CA 2.548 59.911 57.345 0.030 0.000 1.253 552 W CB -0.786 28.685 29.460 0.020 0.000 1.146 552 W HN 0.261 nan 8.180 nan 0.000 0.507 553 T N 0.913 115.670 114.554 0.338 0.000 2.777 553 T HA -0.111 4.241 4.350 0.004 0.000 0.266 553 T C 2.096 176.867 174.700 0.118 0.000 1.040 553 T CA 2.145 64.372 62.100 0.212 0.000 1.141 553 T CB -0.805 68.147 68.868 0.140 0.000 0.868 553 T HN 0.189 nan 8.240 nan 0.000 0.444 554 A N 0.963 123.841 122.820 0.097 0.000 1.933 554 A HA 0.011 4.334 4.320 0.004 0.000 0.218 554 A C 2.263 179.863 177.584 0.026 0.000 1.175 554 A CA 1.075 53.146 52.037 0.056 0.000 0.628 554 A CB -0.753 18.285 19.000 0.062 0.000 0.814 554 A HN 0.506 nan 8.150 nan 0.000 0.444 555 I N -0.453 120.123 120.570 0.010 0.000 2.142 555 I HA -0.317 3.855 4.170 0.004 0.000 0.240 555 I C 2.410 178.487 176.117 -0.067 0.000 1.078 555 I CA 1.424 62.693 61.300 -0.053 0.000 1.343 555 I CB -0.421 37.501 38.000 -0.130 0.000 1.046 555 I HN 0.390 nan 8.210 nan 0.000 0.405 556 C N 0.378 119.643 119.300 -0.060 0.000 2.450 556 C HA -0.043 4.420 4.460 0.004 0.000 0.279 556 C C 2.433 177.420 174.990 -0.005 0.000 1.335 556 C CA 0.238 59.233 59.018 -0.038 0.000 1.749 556 C CB -1.483 26.258 27.740 0.001 0.000 1.963 556 C HN 0.519 nan 8.230 nan 0.000 0.501 557 N N 0.637 119.345 118.700 0.014 0.000 2.443 557 N HA -0.075 4.668 4.740 0.004 0.000 0.184 557 N C 0.895 176.404 175.510 -0.001 0.000 1.037 557 N CA 0.639 53.697 53.050 0.014 0.000 0.896 557 N CB -0.320 38.182 38.487 0.025 0.000 0.959 557 N HN 0.422 nan 8.380 nan 0.000 0.442 558 R N -0.323 120.170 120.500 -0.013 0.000 3.875 558 R HA -0.159 4.183 4.340 0.004 0.000 0.321 558 R C -0.716 175.574 176.300 -0.018 0.000 1.196 558 R CA 0.708 56.795 56.100 -0.021 0.000 0.868 558 R CB -2.185 28.102 30.300 -0.022 0.000 1.333 558 R HN 0.190 nan 8.270 nan 0.000 0.522 559 D N 0.766 121.160 120.400 -0.010 0.000 2.455 559 D HA 0.005 4.647 4.640 0.004 0.000 0.234 559 D C 1.150 177.434 176.300 -0.026 0.000 1.224 559 D CA -0.036 53.958 54.000 -0.011 0.000 0.999 559 D CB 0.428 41.229 40.800 0.002 0.000 1.072 559 D HN 0.138 nan 8.370 nan 0.000 0.514 560 L N 4.698 125.892 121.223 -0.047 0.000 2.042 560 L HA -0.201 4.141 4.340 0.004 0.000 0.210 560 L C 1.902 178.701 176.870 -0.118 0.000 1.076 560 L CA 1.519 56.302 54.840 -0.095 0.000 0.749 560 L CB -0.422 41.578 42.059 -0.098 0.000 0.893 560 L HN 0.362 nan 8.230 nan 0.000 0.432 561 L N -1.051 120.129 121.223 -0.073 0.000 2.083 561 L HA -0.160 4.182 4.340 0.004 0.000 0.209 561 L C 2.528 179.366 176.870 -0.053 0.000 1.083 561 L CA 1.853 56.653 54.840 -0.067 0.000 0.752 561 L CB -0.695 41.342 42.059 -0.036 0.000 0.899 561 L HN 0.300 nan 8.230 nan 0.000 0.433 562 S N -1.660 114.025 115.700 -0.025 0.000 2.387 562 S HA -0.101 4.371 4.470 0.004 0.000 0.226 562 S C 1.998 176.619 174.600 0.036 0.000 1.026 562 S CA 1.080 59.283 58.200 0.003 0.000 0.972 562 S CB -0.192 63.019 63.200 0.018 0.000 0.814 562 S HN 0.257 nan 8.310 nan 0.000 0.477 563 V N 2.178 122.113 119.914 0.034 0.000 2.343 563 V HA -0.150 3.973 4.120 0.004 0.000 0.247 563 V C 2.266 178.459 176.094 0.165 0.000 1.051 563 V CA 1.524 63.896 62.300 0.120 0.000 1.036 563 V CB -0.688 31.172 31.823 0.061 0.000 0.654 563 V HN 0.393 nan 8.190 nan 0.000 0.451 564 L N 0.401 121.597 121.223 -0.044 0.000 2.046 564 L HA -0.166 4.176 4.340 0.004 0.000 0.208 564 L C 2.366 179.298 176.870 0.102 0.000 1.077 564 L CA 2.246 57.071 54.840 -0.024 0.000 0.747 564 L CB -0.842 41.097 42.059 -0.201 0.000 0.896 564 L HN 0.436 nan 8.230 nan 0.000 0.432 565 E N -0.480 119.730 120.200 0.016 0.000 2.070 565 E HA -0.287 4.065 4.350 0.004 0.000 0.197 565 E C 2.101 178.710 176.600 0.014 0.000 1.004 565 E CA 1.410 57.800 56.400 -0.017 0.000 0.805 565 E CB -0.225 29.462 29.700 -0.022 0.000 0.744 565 E HN 0.650 nan 8.360 nan 0.000 0.451 566 A N 0.756 123.627 122.820 0.086 0.000 1.883 566 A HA -0.221 4.101 4.320 0.004 0.000 0.217 566 A C 2.036 179.662 177.584 0.071 0.000 1.186 566 A CA 1.623 53.705 52.037 0.075 0.000 0.624 566 A CB -1.037 18.042 19.000 0.132 0.000 0.822 566 A HN 0.541 nan 8.150 nan 0.000 0.444 567 F N 1.153 121.177 119.950 0.123 0.000 2.161 567 F HA -0.098 4.431 4.527 0.003 0.000 0.300 567 F C 2.375 178.185 175.800 0.017 0.000 1.089 567 F CA 1.243 59.363 58.000 0.199 0.000 1.282 567 F CB -0.471 38.924 39.000 0.658 0.000 1.010 567 F HN 0.230 nan 8.300 nan 0.000 0.485 568 A N 0.036 122.665 122.820 -0.317 0.000 1.968 568 A HA -0.132 4.190 4.320 0.004 0.000 0.217 568 A C 1.944 179.239 177.584 -0.483 0.000 1.169 568 A CA 1.463 53.044 52.037 -0.760 0.000 0.638 568 A CB -0.763 17.938 19.000 -0.498 0.000 0.812 568 A HN 0.515 nan 8.150 nan 0.000 0.446 569 N N -0.407 118.152 118.700 -0.235 0.000 2.461 569 N HA 0.095 4.838 4.740 0.004 0.000 0.188 569 N C 0.673 176.121 175.510 -0.103 0.000 1.134 569 N CA 0.960 53.928 53.050 -0.136 0.000 0.878 569 N CB 0.269 38.700 38.487 -0.093 0.000 0.972 569 N HN 0.596 nan 8.380 nan 0.000 0.456 570 G N 1.606 110.328 108.800 -0.130 0.000 2.520 570 G HA2 -0.185 3.778 3.960 0.004 0.000 0.264 570 G HA3 -0.185 3.778 3.960 0.004 0.000 0.264 570 G C 0.563 175.390 174.900 -0.122 0.000 1.140 570 G CA -0.335 44.709 45.100 -0.095 0.000 1.012 570 G HN 0.185 nan 8.290 nan 0.000 0.511 571 Q N 0.102 119.781 119.800 -0.201 0.000 2.137 571 Q HA 0.063 4.405 4.340 0.004 0.000 0.198 571 Q C 0.963 176.790 176.000 -0.288 0.000 0.960 571 Q CA 1.682 57.325 55.803 -0.267 0.000 0.847 571 Q CB -0.002 28.505 28.738 -0.385 0.000 0.915 571 Q HN 1.053 nan 8.270 nan 0.000 0.448 572 D N -1.229 118.979 120.400 -0.321 0.000 4.465 572 D HA -0.199 4.444 4.640 0.004 0.000 0.244 572 D C -0.400 175.777 176.300 -0.206 0.000 1.062 572 D CA 0.164 54.062 54.000 -0.170 0.000 1.227 572 D CB -1.233 39.525 40.800 -0.070 0.000 0.829 572 D HN 0.134 nan 8.370 nan 0.000 0.402 573 F N 1.745 121.734 119.950 0.065 0.000 2.604 573 F HA 0.167 4.696 4.527 0.003 0.000 0.298 573 F C 2.592 178.334 175.800 -0.098 0.000 1.131 573 F CA 0.653 58.664 58.000 0.018 0.000 1.457 573 F CB 0.015 39.045 39.000 0.050 0.000 1.095 573 F HN 0.475 nan 8.300 nan 0.000 0.574 574 G N -0.023 108.717 108.800 -0.100 0.000 2.422 574 G HA2 -0.172 3.790 3.960 0.004 0.000 0.218 574 G HA3 -0.172 3.790 3.960 0.004 0.000 0.218 574 G C 0.669 175.366 174.900 -0.340 0.000 1.146 574 G CA 0.179 44.920 45.100 -0.600 0.000 0.769 574 G HN 0.449 nan 8.290 nan 0.000 0.547 575 Q N 0.918 120.611 119.800 -0.178 0.000 2.230 575 Q HA 0.580 4.922 4.340 0.004 0.000 0.248 575 Q C -2.793 173.173 176.000 -0.056 0.000 0.915 575 Q CA -2.323 53.415 55.803 -0.108 0.000 0.900 575 Q CB 1.985 30.678 28.738 -0.075 0.000 1.229 575 Q HN 0.057 nan 8.270 nan 0.000 0.439 576 P HA 0.311 nan 4.420 nan 0.000 0.281 576 P C -1.090 176.239 177.300 0.048 0.000 1.264 576 P CA -0.550 62.550 63.100 0.000 0.000 0.824 576 P CB 1.065 32.756 31.700 -0.015 0.000 1.092 577 L N 1.435 122.732 121.223 0.123 0.000 2.342 577 L HA 0.537 4.879 4.340 0.004 0.000 0.271 577 L C -2.359 174.594 176.870 0.139 0.000 1.008 577 L CA -2.655 52.275 54.840 0.149 0.000 0.818 577 L CB 1.657 43.872 42.059 0.259 0.000 1.296 577 L HN 0.175 nan 8.230 nan 0.000 0.427 578 P HA 0.172 nan 4.420 nan 0.000 0.271 578 P C -0.172 176.937 177.300 -0.318 0.000 1.218 578 P CA -0.154 62.900 63.100 -0.077 0.000 0.780 578 P CB 0.876 32.524 31.700 -0.087 0.000 0.901 579 G N 2.218 110.762 108.800 -0.427 0.000 2.606 579 G HA2 0.526 4.489 3.960 0.004 0.000 0.262 579 G HA3 0.526 4.489 3.960 0.004 0.000 0.262 579 G C -2.161 172.378 174.900 -0.602 0.000 1.394 579 G CA -1.001 43.528 45.100 -0.953 0.000 1.044 579 G HN 0.335 nan 8.290 nan 0.000 0.553 580 P HA 0.108 nan 4.420 nan 0.000 0.339 580 P C -0.183 177.029 177.300 -0.146 0.000 1.376 580 P CA -0.485 62.450 63.100 -0.274 0.000 0.797 580 P CB 0.225 31.820 31.700 -0.175 0.000 1.872 581 D N -0.840 119.510 120.400 -0.083 0.000 2.515 581 D HA 0.036 4.679 4.640 0.004 0.000 0.232 581 D C 0.157 176.438 176.300 -0.031 0.000 1.157 581 D CA 1.238 55.209 54.000 -0.048 0.000 0.871 581 D CB 0.112 40.898 40.800 -0.024 0.000 1.200 581 D HN 0.558 nan 8.370 nan 0.000 0.466 582 A N 3.186 125.992 122.820 -0.024 0.000 2.560 582 A HA -0.249 4.073 4.320 0.004 0.000 0.299 582 A C 0.544 178.122 177.584 -0.009 0.000 1.484 582 A CA 1.282 53.312 52.037 -0.011 0.000 0.749 582 A CB -1.855 17.147 19.000 0.003 0.000 1.072 582 A HN 0.563 nan 8.150 nan 0.000 0.426 583 Q N -0.679 119.104 119.800 -0.028 0.000 3.151 583 Q HA 0.600 4.942 4.340 0.004 0.000 0.277 583 Q C 1.088 177.086 176.000 -0.004 0.000 1.343 583 Q CA 0.709 56.495 55.803 -0.028 0.000 0.925 583 Q CB -0.854 27.842 28.738 -0.071 0.000 1.771 583 Q HN 1.109 nan 8.270 nan 0.000 0.514 584 A N 1.416 124.243 122.820 0.013 0.000 1.930 584 A HA 0.050 4.372 4.320 0.004 0.000 0.217 584 A C -0.711 176.893 177.584 0.034 0.000 1.175 584 A CA 0.592 52.641 52.037 0.021 0.000 0.627 584 A CB -1.289 17.726 19.000 0.024 0.000 0.815 584 A HN 0.641 nan 8.150 nan 0.000 0.443 585 P HA 0.616 nan 4.420 nan 0.000 0.301 585 P C -1.053 176.292 177.300 0.076 0.000 1.309 585 P CA -0.617 62.527 63.100 0.072 0.000 0.782 585 P CB 1.056 32.818 31.700 0.104 0.000 1.282 586 E N -0.673 119.583 120.200 0.092 0.000 2.291 586 E HA 0.305 4.657 4.350 0.004 0.000 0.276 586 E C -1.340 175.325 176.600 0.109 0.000 0.896 586 E CA -0.371 56.087 56.400 0.097 0.000 0.774 586 E CB 1.516 31.249 29.700 0.056 0.000 1.227 586 E HN 0.323 nan 8.360 nan 0.000 0.413 587 E N 2.996 123.296 120.200 0.168 0.000 2.195 587 E HA 0.393 4.745 4.350 0.004 0.000 0.271 587 E C -0.685 175.932 176.600 0.028 0.000 0.923 587 E CA -0.861 55.591 56.400 0.087 0.000 0.790 587 E CB 1.603 31.379 29.700 0.128 0.000 1.155 587 E HN 0.425 nan 8.360 nan 0.000 0.402 588 L N 0.178 121.312 121.223 -0.148 0.000 2.399 588 L HA 0.372 4.714 4.340 0.004 0.000 0.266 588 L C 1.090 177.905 176.870 -0.092 0.000 1.114 588 L CA -0.904 53.859 54.840 -0.129 0.000 0.804 588 L CB 0.525 42.445 42.059 -0.231 0.000 1.146 588 L HN 0.390 nan 8.230 nan 0.000 0.451 589 V N 1.569 121.480 119.914 -0.005 0.000 2.226 589 V HA -0.370 3.752 4.120 0.004 0.000 0.254 589 V C 2.215 178.275 176.094 -0.057 0.000 1.065 589 V CA 2.552 64.862 62.300 0.017 0.000 1.039 589 V CB -0.948 31.005 31.823 0.216 0.000 0.653 589 V HN 0.949 nan 8.190 nan 0.000 0.450 590 L N -0.527 120.688 121.223 -0.014 0.000 2.042 590 L HA -0.197 4.145 4.340 0.004 0.000 0.210 590 L C 2.377 179.211 176.870 -0.060 0.000 1.076 590 L CA 2.173 56.990 54.840 -0.039 0.000 0.749 590 L CB -0.985 41.075 42.059 0.002 0.000 0.893 590 L HN 0.426 nan 8.230 nan 0.000 0.432 591 H N -1.055 117.856 119.070 -0.266 0.000 2.353 591 H HA -0.204 4.354 4.556 0.004 0.000 0.298 591 H C 1.924 176.978 175.328 -0.456 0.000 1.103 591 H CA 2.114 57.885 56.048 -0.461 0.000 1.293 591 H CB -0.563 28.838 29.762 -0.603 0.000 1.372 591 H HN 0.392 nan 8.280 nan 0.000 0.501 592 L N 0.330 121.389 121.223 -0.273 0.000 1.988 592 L HA -0.066 4.276 4.340 0.004 0.000 0.207 592 L C 2.446 179.121 176.870 -0.326 0.000 1.071 592 L CA 2.002 56.606 54.840 -0.394 0.000 0.744 592 L CB -1.177 40.479 42.059 -0.671 0.000 0.893 592 L HN 0.224 nan 8.230 nan 0.000 0.433 593 A N -0.806 121.855 122.820 -0.265 0.000 1.958 593 A HA -0.226 4.096 4.320 0.004 0.000 0.221 593 A C 2.253 179.736 177.584 -0.167 0.000 1.178 593 A CA 2.448 54.366 52.037 -0.199 0.000 0.642 593 A CB -1.349 17.559 19.000 -0.153 0.000 0.816 593 A HN 0.406 nan 8.150 nan 0.000 0.453 594 V N 0.025 119.841 119.914 -0.163 0.000 2.307 594 V HA -0.260 3.862 4.120 0.004 0.000 0.245 594 V C 2.501 178.519 176.094 -0.126 0.000 1.045 594 V CA 2.303 64.532 62.300 -0.117 0.000 1.024 594 V CB -0.692 31.073 31.823 -0.096 0.000 0.651 594 V HN 0.714 nan 8.190 nan 0.000 0.449 595 K N 0.733 121.008 120.400 -0.208 0.000 2.044 595 K HA -0.183 4.139 4.320 0.004 0.000 0.210 595 K C 1.340 177.737 176.600 -0.338 0.000 1.049 595 K CA 2.191 58.218 56.287 -0.434 0.000 0.927 595 K CB -0.176 31.973 32.500 -0.585 0.000 0.713 595 K HN 0.525 nan 8.250 nan 0.000 0.443 596 V N -1.228 118.537 119.914 -0.248 0.000 2.966 596 V HA 0.523 4.645 4.120 0.004 0.000 0.378 596 V C -0.224 175.800 176.094 -0.116 0.000 1.279 596 V CA -0.406 61.792 62.300 -0.171 0.000 1.439 596 V CB -0.091 31.633 31.823 -0.166 0.000 1.451 596 V HN 0.271 nan 8.190 nan 0.000 0.570 597 A N 2.417 125.179 122.820 -0.097 0.000 2.355 597 A HA 0.927 5.249 4.320 0.004 0.000 0.324 597 A C -0.089 177.469 177.584 -0.043 0.000 1.117 597 A CA -0.517 51.479 52.037 -0.068 0.000 0.785 597 A CB 1.466 20.425 19.000 -0.068 0.000 1.254 597 A HN 0.734 nan 8.150 nan 0.000 0.453 598 N N 0.388 119.068 118.700 -0.034 0.000 3.387 598 N HA 0.175 4.917 4.740 0.004 0.000 0.322 598 N C 0.589 176.088 175.510 -0.020 0.000 1.588 598 N CA -0.439 52.598 53.050 -0.022 0.000 0.778 598 N CB 0.416 38.893 38.487 -0.016 0.000 1.883 598 N HN 0.444 nan 8.380 nan 0.000 0.628 599 Q N 0.130 119.922 119.800 -0.014 0.000 2.062 599 Q HA -0.067 4.275 4.340 0.004 0.000 0.209 599 Q C 1.824 177.815 176.000 -0.014 0.000 0.996 599 Q CA 3.275 59.071 55.803 -0.012 0.000 0.859 599 Q CB -0.827 27.906 28.738 -0.008 0.000 0.920 599 Q HN 0.722 nan 8.270 nan 0.000 0.415 600 A N -0.872 121.939 122.820 -0.013 0.000 2.015 600 A HA -0.076 4.246 4.320 0.004 0.000 0.219 600 A C 2.165 179.737 177.584 -0.019 0.000 1.163 600 A CA 1.487 53.515 52.037 -0.014 0.000 0.646 600 A CB -0.703 18.290 19.000 -0.011 0.000 0.806 600 A HN 0.406 nan 8.150 nan 0.000 0.448 601 S N -0.777 114.908 115.700 -0.025 0.000 2.561 601 S HA 0.064 4.536 4.470 0.004 0.000 0.225 601 S C 1.688 176.267 174.600 -0.035 0.000 0.977 601 S CA 0.453 58.633 58.200 -0.034 0.000 0.926 601 S CB -0.631 62.542 63.200 -0.044 0.000 0.769 601 S HN 0.509 nan 8.310 nan 0.000 0.533 602 L N 1.585 122.792 121.223 -0.028 0.000 1.976 602 L HA -0.040 4.303 4.340 0.004 0.000 0.209 602 L C -0.717 176.141 176.870 -0.020 0.000 1.071 602 L CA 1.388 56.213 54.840 -0.026 0.000 0.746 602 L CB -1.621 40.426 42.059 -0.020 0.000 0.890 602 L HN 0.216 nan 8.230 nan 0.000 0.432 603 P HA -0.187 nan 4.420 nan 0.000 0.217 603 P C 1.707 179.019 177.300 0.019 0.000 1.148 603 P CA 1.404 64.506 63.100 0.003 0.000 0.828 603 P CB -0.079 31.621 31.700 -0.001 0.000 0.783 604 L N -2.222 118.997 121.223 -0.006 0.000 2.056 604 L HA -0.098 4.244 4.340 0.004 0.000 0.207 604 L C 2.277 179.139 176.870 -0.012 0.000 1.078 604 L CA 1.153 55.991 54.840 -0.002 0.000 0.749 604 L CB -1.770 40.268 42.059 -0.035 0.000 0.901 604 L HN -0.153 nan 8.230 nan 0.000 0.433 605 V N 1.445 121.333 119.914 -0.043 0.000 2.252 605 V HA -0.352 3.770 4.120 0.004 0.000 0.249 605 V C 2.891 178.943 176.094 -0.071 0.000 1.056 605 V CA 2.557 64.815 62.300 -0.069 0.000 1.022 605 V CB -1.520 30.265 31.823 -0.063 0.000 0.641 605 V HN 0.659 nan 8.190 nan 0.000 0.445 606 D N -1.152 119.226 120.400 -0.038 0.000 2.117 606 D HA -0.249 4.393 4.640 0.004 0.000 0.198 606 D C 1.956 178.223 176.300 -0.055 0.000 0.982 606 D CA 1.406 55.381 54.000 -0.042 0.000 0.828 606 D CB -0.493 40.299 40.800 -0.014 0.000 0.967 606 D HN 0.412 nan 8.370 nan 0.000 0.464 607 F N 0.738 120.594 119.950 -0.156 0.000 2.102 607 F HA -0.026 4.503 4.527 0.004 0.000 0.298 607 F C 2.313 177.920 175.800 -0.322 0.000 1.105 607 F CA 1.435 59.310 58.000 -0.208 0.000 1.239 607 F CB -0.234 38.653 39.000 -0.188 0.000 0.991 607 F HN 0.148 nan 8.300 nan 0.000 0.474 608 I N 0.193 120.582 120.570 -0.302 0.000 2.163 608 I HA -0.359 3.813 4.170 0.004 0.000 0.243 608 I C 2.377 178.227 176.117 -0.444 0.000 1.085 608 I CA 1.718 62.678 61.300 -0.568 0.000 1.347 608 I CB -0.551 37.189 38.000 -0.432 0.000 1.044 608 I HN 0.170 nan 8.210 nan 0.000 0.408 609 I N 0.211 120.616 120.570 -0.275 0.000 2.127 609 I HA -0.335 3.837 4.170 0.004 0.000 0.241 609 I C 2.341 178.326 176.117 -0.219 0.000 1.075 609 I CA 1.644 62.829 61.300 -0.192 0.000 1.334 609 I CB -0.462 37.459 38.000 -0.131 0.000 1.040 609 I HN 0.290 nan 8.210 nan 0.000 0.405 610 Q N 0.105 119.742 119.800 -0.272 0.000 2.472 610 Q HA -0.036 4.306 4.340 0.004 0.000 0.208 610 Q C 1.291 177.084 176.000 -0.345 0.000 0.958 610 Q CA 0.589 56.237 55.803 -0.259 0.000 0.932 610 Q CB 0.088 28.696 28.738 -0.217 0.000 1.007 610 Q HN 0.534 nan 8.270 nan 0.000 0.508 611 N N -1.686 116.711 118.700 -0.504 0.000 2.360 611 N HA 0.075 4.817 4.740 0.004 0.000 0.211 611 N C 0.828 176.268 175.510 -0.116 0.000 1.147 611 N CA 0.788 53.518 53.050 -0.533 0.000 0.866 611 N CB 1.570 39.251 38.487 -1.343 0.000 1.206 611 N HN 0.219 nan 8.380 nan 0.000 0.478 612 G N -0.312 108.476 108.800 -0.019 0.000 4.250 612 G HA2 0.159 4.122 3.960 0.004 0.000 0.242 612 G HA3 0.159 4.122 3.960 0.004 0.000 0.242 612 G C 0.277 175.352 174.900 0.293 0.000 1.075 612 G CA -0.055 45.251 45.100 0.342 0.000 0.846 612 G HN 0.180 nan 8.290 nan 0.000 0.445 613 G N 0.745 109.584 108.800 0.064 0.000 2.389 613 G HA2 0.328 4.290 3.960 0.004 0.000 0.287 613 G HA3 0.328 4.290 3.960 0.004 0.000 0.287 613 G C -0.233 174.755 174.900 0.146 0.000 1.126 613 G CA -0.270 44.873 45.100 0.072 0.000 1.073 613 G HN 0.491 nan 8.290 nan 0.000 0.429 614 H N 3.657 122.736 119.070 0.015 0.000 3.224 614 H HA 0.012 4.570 4.556 0.003 0.000 0.265 614 H C 1.169 176.504 175.328 0.012 0.000 1.461 614 H CA -0.720 55.334 56.048 0.011 0.000 1.509 614 H CB 1.198 30.973 29.762 0.022 0.000 1.686 614 H HN 0.391 nan 8.280 nan 0.000 0.514 615 L N 2.532 123.796 121.223 0.068 0.000 2.079 615 L HA -0.160 4.183 4.340 0.004 0.000 0.210 615 L C 1.040 177.935 176.870 0.043 0.000 1.081 615 L CA 1.776 56.634 54.840 0.030 0.000 0.752 615 L CB 0.057 42.105 42.059 -0.017 0.000 0.896 615 L HN 0.510 nan 8.230 nan 0.000 0.433 616 D N 0.278 120.706 120.400 0.046 0.000 2.722 616 D HA 0.278 4.920 4.640 0.004 0.000 0.239 616 D C 0.481 176.830 176.300 0.083 0.000 1.249 616 D CA 0.348 54.372 54.000 0.041 0.000 0.830 616 D CB -0.012 40.797 40.800 0.014 0.000 1.025 616 D HN 0.338 nan 8.370 nan 0.000 0.486 617 A N 0.307 123.206 122.820 0.131 0.000 2.313 617 A HA 0.342 4.664 4.320 0.004 0.000 0.261 617 A C 1.131 178.811 177.584 0.160 0.000 1.090 617 A CA -0.067 52.047 52.037 0.128 0.000 0.807 617 A CB 1.357 20.413 19.000 0.094 0.000 1.055 617 A HN 0.032 nan 8.150 nan 0.000 0.492 618 K N 0.413 120.878 120.400 0.108 0.000 2.448 618 K HA 0.543 4.865 4.320 0.004 0.000 0.220 618 K C 0.838 177.507 176.600 0.114 0.000 1.259 618 K CA 0.445 56.826 56.287 0.156 0.000 0.810 618 K CB -0.163 32.411 32.500 0.123 0.000 1.540 618 K HN 1.376 nan 8.250 nan 0.000 0.434 622 G N 0.822 109.713 108.800 0.152 0.000 2.157 622 G HA2 -0.283 3.680 3.960 0.004 0.000 0.248 622 G HA3 -0.283 3.680 3.960 0.004 0.000 0.248 622 G C -0.096 174.954 174.900 0.251 0.000 0.979 622 G CA -0.136 45.062 45.100 0.164 0.000 0.650 622 G HN 0.402 nan 8.290 nan 0.000 0.529 623 N N 1.930 120.828 118.700 0.330 0.000 2.470 623 N HA 0.381 5.123 4.740 0.004 0.000 0.268 623 N C 1.009 176.832 175.510 0.523 0.000 1.136 623 N CA 0.922 54.282 53.050 0.516 0.000 0.961 623 N CB 1.007 39.746 38.487 0.421 0.000 1.067 623 N HN 0.597 nan 8.380 nan 0.000 0.468 624 T N -1.324 113.421 114.554 0.317 0.000 2.860 624 T HA 0.281 4.633 4.350 0.004 0.000 0.299 624 T C 1.507 176.148 174.700 -0.099 0.000 1.045 624 T CA -0.542 61.569 62.100 0.018 0.000 1.071 624 T CB 0.987 69.680 68.868 -0.291 0.000 0.985 624 T HN 0.429 nan 8.240 nan 0.000 0.537 625 A N 1.281 123.901 122.820 -0.333 0.000 2.024 625 A HA -0.021 4.301 4.320 0.004 0.000 0.220 625 A C 2.217 179.700 177.584 -0.169 0.000 1.164 625 A CA 0.821 52.553 52.037 -0.508 0.000 0.643 625 A CB -0.826 17.972 19.000 -0.337 0.000 0.806 625 A HN 0.770 nan 8.150 nan 0.000 0.451 626 L N -0.589 120.547 121.223 -0.144 0.000 2.027 626 L HA -0.175 4.167 4.340 0.004 0.000 0.206 626 L C 2.272 179.139 176.870 -0.004 0.000 1.074 626 L CA 2.453 57.233 54.840 -0.100 0.000 0.745 626 L CB -1.589 40.372 42.059 -0.164 0.000 0.898 626 L HN 0.611 nan 8.230 nan 0.000 0.433 627 H N -2.089 117.006 119.070 0.042 0.000 2.289 627 H HA -0.273 4.285 4.556 0.003 0.000 0.296 627 H C 2.156 177.501 175.328 0.028 0.000 1.091 627 H CA 2.076 58.139 56.048 0.025 0.000 1.274 627 H CB -0.234 29.542 29.762 0.023 0.000 1.364 627 H HN 0.243 nan 8.280 nan 0.000 0.490 628 Y N 0.492 120.848 120.300 0.092 0.000 2.139 628 Y HA -0.314 4.238 4.550 0.003 0.000 0.282 628 Y C 2.748 178.730 175.900 0.137 0.000 1.179 628 Y CA 1.092 59.267 58.100 0.124 0.000 1.161 628 Y CB -0.609 37.900 38.460 0.083 0.000 0.970 628 Y HN 0.281 nan 8.280 nan 0.000 0.511 629 A N -0.308 122.636 122.820 0.206 0.000 1.978 629 A HA -0.172 4.150 4.320 0.004 0.000 0.220 629 A C 2.373 179.992 177.584 0.058 0.000 1.170 629 A CA 1.895 53.999 52.037 0.111 0.000 0.636 629 A CB -1.123 17.904 19.000 0.044 0.000 0.810 629 A HN 0.428 nan 8.150 nan 0.000 0.448 630 A N -1.128 121.719 122.820 0.044 0.000 2.021 630 A HA 0.229 4.551 4.320 0.004 0.000 0.216 630 A C 2.072 179.637 177.584 -0.033 0.000 1.163 630 A CA 1.067 53.111 52.037 0.013 0.000 0.676 630 A CB -0.370 18.650 19.000 0.033 0.000 0.818 630 A HN 0.508 nan 8.150 nan 0.000 0.453 631 L N -2.055 119.096 121.223 -0.120 0.000 2.131 631 L HA -0.016 4.326 4.340 0.004 0.000 0.206 631 L C 1.544 178.129 176.870 -0.475 0.000 1.087 631 L CA 1.225 55.871 54.840 -0.323 0.000 0.767 631 L CB -0.015 41.672 42.059 -0.620 0.000 0.917 631 L HN 0.525 nan 8.230 nan 0.000 0.441 632 Y N -1.121 119.090 120.300 -0.149 0.000 2.555 632 Y HA 0.225 4.777 4.550 0.003 0.000 0.259 632 Y C 0.564 176.252 175.900 -0.355 0.000 1.179 632 Y CA -0.363 57.619 58.100 -0.197 0.000 1.230 632 Y CB -0.218 38.208 38.460 -0.057 0.000 1.146 632 Y HN 0.234 nan 8.280 nan 0.000 0.526 633 N N 2.070 120.513 118.700 -0.428 0.000 2.610 633 N HA -0.196 4.547 4.740 0.004 0.000 0.271 633 N C -1.196 174.250 175.510 -0.106 0.000 1.146 633 N CA 0.112 52.953 53.050 -0.347 0.000 0.711 633 N CB -0.260 37.937 38.487 -0.484 0.000 0.883 633 N HN 0.196 nan 8.380 nan 0.000 0.548 634 Q N 0.787 120.561 119.800 -0.043 0.000 2.721 634 Q HA 0.233 4.576 4.340 0.004 0.000 0.257 634 Q C -1.908 174.085 176.000 -0.011 0.000 1.070 634 Q CA -1.522 54.273 55.803 -0.013 0.000 0.910 634 Q CB 1.368 30.112 28.738 0.009 0.000 1.163 634 Q HN 0.428 nan 8.270 nan 0.000 0.501 635 P HA -0.153 nan 4.420 nan 0.000 0.214 635 P C 0.382 177.677 177.300 -0.008 0.000 1.163 635 P CA 1.330 64.427 63.100 -0.005 0.000 0.883 635 P CB 0.450 32.150 31.700 -0.001 0.000 0.788 636 D N -1.684 118.710 120.400 -0.011 0.000 2.264 636 D HA -0.112 4.530 4.640 0.004 0.000 0.208 636 D C 1.660 177.948 176.300 -0.019 0.000 0.966 636 D CA 0.769 54.761 54.000 -0.014 0.000 0.864 636 D CB -0.659 40.133 40.800 -0.014 0.000 0.933 636 D HN 0.139 nan 8.370 nan 0.000 0.499 637 C N -0.127 119.161 119.300 -0.020 0.000 2.457 637 C HA 0.013 4.476 4.460 0.004 0.000 0.278 637 C C 2.495 177.470 174.990 -0.025 0.000 1.309 637 C CA 0.017 59.019 59.018 -0.027 0.000 1.735 637 C CB -0.828 26.896 27.740 -0.026 0.000 1.992 637 C HN 0.350 nan 8.230 nan 0.000 0.493 638 L N 1.012 122.225 121.223 -0.017 0.000 2.042 638 L HA -0.176 4.166 4.340 0.004 0.000 0.210 638 L C 2.544 179.403 176.870 -0.019 0.000 1.076 638 L CA 1.720 56.550 54.840 -0.016 0.000 0.749 638 L CB -0.498 41.556 42.059 -0.007 0.000 0.893 638 L HN 0.325 nan 8.230 nan 0.000 0.432 639 K N -0.388 120.002 120.400 -0.018 0.000 2.032 639 K HA -0.201 4.121 4.320 0.004 0.000 0.209 639 K C 2.102 178.687 176.600 -0.025 0.000 1.048 639 K CA 1.460 57.736 56.287 -0.019 0.000 0.927 639 K CB -0.418 32.072 32.500 -0.016 0.000 0.712 639 K HN 0.233 nan 8.250 nan 0.000 0.441 640 L N 0.834 122.039 121.223 -0.029 0.000 2.141 640 L HA -0.149 4.194 4.340 0.004 0.000 0.209 640 L C 2.218 179.063 176.870 -0.042 0.000 1.094 640 L CA 0.774 55.593 54.840 -0.035 0.000 0.763 640 L CB -0.200 41.836 42.059 -0.039 0.000 0.908 640 L HN 0.165 nan 8.230 nan 0.000 0.437 641 L N -0.949 120.249 121.223 -0.042 0.000 2.093 641 L HA -0.190 4.152 4.340 0.004 0.000 0.208 641 L C 2.223 179.067 176.870 -0.042 0.000 1.085 641 L CA 1.047 55.859 54.840 -0.047 0.000 0.755 641 L CB -0.265 41.765 42.059 -0.049 0.000 0.904 641 L HN 0.258 nan 8.230 nan 0.000 0.435 642 L N -0.706 120.496 121.223 -0.035 0.000 2.307 642 L HA -0.080 4.262 4.340 0.004 0.000 0.211 642 L C 2.576 179.428 176.870 -0.030 0.000 1.099 642 L CA 0.494 55.316 54.840 -0.031 0.000 0.816 642 L CB -0.356 41.688 42.059 -0.025 0.000 0.952 642 L HN 0.189 nan 8.230 nan 0.000 0.455 643 K N 1.016 121.398 120.400 -0.031 0.000 2.032 643 K HA -0.159 4.163 4.320 0.004 0.000 0.209 643 K C 1.788 178.367 176.600 -0.035 0.000 1.048 643 K CA 1.597 57.866 56.287 -0.030 0.000 0.927 643 K CB -0.312 32.170 32.500 -0.030 0.000 0.712 643 K HN 0.342 nan 8.250 nan 0.000 0.441 644 G N 1.824 110.599 108.800 -0.042 0.000 2.882 644 G HA2 -0.181 3.781 3.960 0.004 0.000 0.206 644 G HA3 -0.181 3.781 3.960 0.004 0.000 0.206 644 G C -0.454 174.420 174.900 -0.044 0.000 1.155 644 G CA 0.249 45.320 45.100 -0.047 0.000 0.800 644 G HN 0.562 nan 8.290 nan 0.000 0.524 645 R N -1.656 118.822 120.500 -0.038 0.000 2.555 645 R HA -0.036 4.307 4.340 0.004 0.000 0.307 645 R C -0.602 175.676 176.300 -0.037 0.000 1.019 645 R CA 0.524 56.603 56.100 -0.036 0.000 0.859 645 R CB -2.127 28.153 30.300 -0.034 0.000 2.370 645 R HN 0.718 nan 8.270 nan 0.000 0.504 646 A N 4.615 127.413 122.820 -0.038 0.000 2.322 646 A HA 0.737 5.059 4.320 0.004 0.000 0.327 646 A C 0.466 178.026 177.584 -0.039 0.000 1.134 646 A CA -0.971 51.041 52.037 -0.041 0.000 0.831 646 A CB 1.037 20.009 19.000 -0.048 0.000 1.288 646 A HN 0.521 nan 8.150 nan 0.000 0.472 647 L N 1.346 122.544 121.223 -0.042 0.000 2.410 647 L HA 0.300 4.642 4.340 0.004 0.000 0.273 647 L C -0.493 176.347 176.870 -0.051 0.000 1.144 647 L CA -0.314 54.503 54.840 -0.039 0.000 0.863 647 L CB 0.641 42.679 42.059 -0.034 0.000 1.140 647 L HN 0.426 nan 8.230 nan 0.000 0.463 648 V N 1.523 121.418 119.914 -0.032 0.000 2.732 648 V HA 0.587 4.709 4.120 0.004 0.000 0.310 648 V C 0.984 177.076 176.094 -0.003 0.000 1.053 648 V CA 0.074 62.360 62.300 -0.023 0.000 0.957 648 V CB 1.314 33.130 31.823 -0.011 0.000 1.018 648 V HN 1.016 nan 8.190 nan 0.000 0.452 649 G N 2.503 111.315 108.800 0.021 0.000 2.155 649 G HA2 -0.252 3.711 3.960 0.004 0.000 0.257 649 G HA3 -0.252 3.711 3.960 0.004 0.000 0.257 649 G C 0.307 175.247 174.900 0.068 0.000 0.983 649 G CA 0.296 45.426 45.100 0.050 0.000 0.676 649 G HN 1.172 nan 8.290 nan 0.000 0.528 650 T N -1.044 113.545 114.554 0.058 0.000 2.930 650 T HA 0.556 4.908 4.350 0.004 0.000 0.306 650 T C 0.543 175.367 174.700 0.207 0.000 1.045 650 T CA -0.074 62.075 62.100 0.081 0.000 1.134 650 T CB 2.252 71.133 68.868 0.021 0.000 0.961 650 T HN 1.546 nan 8.240 nan 0.000 0.545 651 V N 1.245 121.254 119.914 0.158 0.000 2.630 651 V HA 0.681 4.803 4.120 0.004 0.000 0.305 651 V C 0.031 176.203 176.094 0.131 0.000 1.046 651 V CA -1.275 61.104 62.300 0.133 0.000 0.934 651 V CB 1.448 33.307 31.823 0.060 0.000 1.003 651 V HN 1.076 nan 8.190 nan 0.000 0.451 652 N N 1.723 120.457 118.700 0.058 0.000 2.992 652 N HA 0.320 5.062 4.740 0.004 0.000 0.338 652 N C 0.608 176.126 175.510 0.014 0.000 1.376 652 N CA -0.503 52.576 53.050 0.049 0.000 0.778 652 N CB 0.562 39.053 38.487 0.006 0.000 1.232 652 N HN 0.579 nan 8.380 nan 0.000 0.581 653 E N -0.068 120.139 120.200 0.010 0.000 2.153 653 E HA -0.046 4.306 4.350 0.004 0.000 0.194 653 E C 1.486 178.077 176.600 -0.016 0.000 0.988 653 E CA 1.290 57.693 56.400 0.005 0.000 0.811 653 E CB -0.523 29.184 29.700 0.012 0.000 0.746 653 E HN 0.684 nan 8.360 nan 0.000 0.466 654 A N -0.096 122.699 122.820 -0.042 0.000 2.169 654 A HA 0.278 4.600 4.320 0.004 0.000 0.212 654 A C 1.542 179.095 177.584 -0.052 0.000 1.153 654 A CA 0.939 52.944 52.037 -0.053 0.000 0.756 654 A CB -0.126 18.826 19.000 -0.081 0.000 0.813 654 A HN 0.235 nan 8.150 nan 0.000 0.471 655 G N -0.133 108.640 108.800 -0.046 0.000 2.256 655 G HA2 -0.204 3.759 3.960 0.004 0.000 0.272 655 G HA3 -0.204 3.759 3.960 0.004 0.000 0.272 655 G C -0.365 174.503 174.900 -0.054 0.000 1.076 655 G CA 0.322 45.402 45.100 -0.033 0.000 0.882 655 G HN 0.624 nan 8.290 nan 0.000 0.497 656 E N 0.434 120.569 120.200 -0.110 0.000 2.183 656 E HA 0.565 4.917 4.350 0.004 0.000 0.271 656 E C 0.790 177.301 176.600 -0.148 0.000 0.919 656 E CA -0.156 56.153 56.400 -0.152 0.000 0.781 656 E CB 1.418 30.981 29.700 -0.230 0.000 1.140 656 E HN 0.400 nan 8.360 nan 0.000 0.402 657 T N -1.124 113.420 114.554 -0.016 0.000 2.862 657 T HA 0.433 4.785 4.350 0.004 0.000 0.276 657 T C 1.243 176.057 174.700 0.189 0.000 0.974 657 T CA -0.196 61.996 62.100 0.154 0.000 0.966 657 T CB 1.494 70.417 68.868 0.092 0.000 1.072 657 T HN 0.431 nan 8.240 nan 0.000 0.538 658 A N 0.292 123.285 122.820 0.289 0.000 1.948 658 A HA -0.021 4.302 4.320 0.004 0.000 0.220 658 A C 2.175 179.817 177.584 0.096 0.000 1.177 658 A CA 1.663 53.838 52.037 0.230 0.000 0.636 658 A CB -1.123 17.930 19.000 0.088 0.000 0.815 658 A HN 0.797 nan 8.150 nan 0.000 0.449 659 L N -0.311 120.947 121.223 0.058 0.000 2.093 659 L HA -0.126 4.216 4.340 0.004 0.000 0.208 659 L C 1.672 178.541 176.870 -0.002 0.000 1.085 659 L CA 2.241 57.094 54.840 0.023 0.000 0.755 659 L CB -0.409 41.660 42.059 0.016 0.000 0.904 659 L HN 0.337 nan 8.230 nan 0.000 0.435 660 D N -0.583 119.811 120.400 -0.011 0.000 2.097 660 D HA -0.159 4.483 4.640 0.004 0.000 0.197 660 D C 2.186 178.434 176.300 -0.087 0.000 0.984 660 D CA 1.562 55.531 54.000 -0.051 0.000 0.826 660 D CB -0.125 40.639 40.800 -0.060 0.000 0.973 660 D HN 0.288 nan 8.370 nan 0.000 0.460 661 I N 1.029 121.545 120.570 -0.090 0.000 2.286 661 I HA -0.207 3.965 4.170 0.004 0.000 0.248 661 I C 2.289 178.350 176.117 -0.095 0.000 1.115 661 I CA 0.921 62.150 61.300 -0.118 0.000 1.392 661 I CB -0.318 37.606 38.000 -0.127 0.000 1.065 661 I HN -0.070 nan 8.210 nan 0.000 0.418 662 A N 0.042 122.836 122.820 -0.042 0.000 2.076 662 A HA -0.232 4.091 4.320 0.004 0.000 0.220 662 A C 2.434 179.975 177.584 -0.072 0.000 1.160 662 A CA 1.795 53.826 52.037 -0.011 0.000 0.653 662 A CB -0.633 18.377 19.000 0.018 0.000 0.801 662 A HN 0.408 nan 8.150 nan 0.000 0.455 663 R N -0.968 119.454 120.500 -0.130 0.000 2.128 663 R HA 0.036 4.378 4.340 0.004 0.000 0.211 663 R C 2.099 178.102 176.300 -0.495 0.000 1.067 663 R CA 1.170 57.150 56.100 -0.200 0.000 1.010 663 R CB -0.115 30.116 30.300 -0.115 0.000 0.922 663 R HN 0.329 nan 8.270 nan 0.000 0.457 664 K N 0.577 120.737 120.400 -0.399 0.000 2.097 664 K HA -0.086 4.236 4.320 0.004 0.000 0.205 664 K C 1.299 177.547 176.600 -0.588 0.000 1.050 664 K CA 1.537 57.552 56.287 -0.453 0.000 0.938 664 K CB 0.225 32.583 32.500 -0.237 0.000 0.718 664 K HN -0.128 nan 8.250 nan 0.000 0.442 665 K N -0.309 119.836 120.400 -0.425 0.000 2.374 665 K HA 0.114 4.436 4.320 0.004 0.000 0.196 665 K C -0.683 175.651 176.600 -0.443 0.000 1.023 665 K CA 0.175 56.258 56.287 -0.340 0.000 1.103 665 K CB 0.184 32.589 32.500 -0.158 0.000 0.848 665 K HN 0.285 nan 8.250 nan 0.000 0.528 666 H N -0.664 118.264 119.070 -0.237 0.000 2.713 666 H HA -0.197 4.362 4.556 0.004 0.000 0.311 666 H C -0.984 174.207 175.328 -0.229 0.000 1.175 666 H CA 0.552 56.483 56.048 -0.195 0.000 1.143 666 H CB -2.409 27.254 29.762 -0.166 0.000 1.434 666 H HN 0.445 nan 8.280 nan 0.000 0.418 667 H N 0.911 119.997 119.070 0.027 0.000 2.969 667 H HA 0.106 4.664 4.556 0.003 0.000 0.269 667 H C 1.502 176.841 175.328 0.020 0.000 1.223 667 H CA -0.090 55.971 56.048 0.021 0.000 1.400 667 H CB 1.059 30.820 29.762 -0.002 0.000 1.500 667 H HN 0.295 nan 8.280 nan 0.000 0.486 668 K N 2.675 123.148 120.400 0.122 0.000 2.009 668 K HA -0.233 4.090 4.320 0.004 0.000 0.210 668 K C 1.960 178.597 176.600 0.062 0.000 1.049 668 K CA 1.609 57.940 56.287 0.073 0.000 0.929 668 K CB 0.184 32.717 32.500 0.055 0.000 0.714 668 K HN 0.622 nan 8.250 nan 0.000 0.440 669 E N -0.120 120.118 120.200 0.064 0.000 2.110 669 E HA -0.208 4.144 4.350 0.004 0.000 0.193 669 E C 1.910 178.531 176.600 0.034 0.000 0.988 669 E CA 1.443 57.868 56.400 0.042 0.000 0.804 669 E CB -0.009 29.713 29.700 0.036 0.000 0.745 669 E HN 0.468 nan 8.360 nan 0.000 0.458 670 C N 1.247 120.573 119.300 0.043 0.000 2.422 670 C HA -0.060 4.402 4.460 0.004 0.000 0.279 670 C C 2.213 177.219 174.990 0.026 0.000 1.305 670 C CA 0.549 59.585 59.018 0.031 0.000 1.757 670 C CB -0.892 26.869 27.740 0.035 0.000 1.962 670 C HN 0.492 nan 8.230 nan 0.000 0.499 671 E N 0.921 121.140 120.200 0.031 0.000 2.265 671 E HA -0.185 4.167 4.350 0.004 0.000 0.196 671 E C 1.897 178.507 176.600 0.016 0.000 0.996 671 E CA 0.800 57.213 56.400 0.023 0.000 0.832 671 E CB -0.280 29.433 29.700 0.023 0.000 0.756 671 E HN 0.714 nan 8.360 nan 0.000 0.491 672 E N 0.493 120.703 120.200 0.016 0.000 2.106 672 E HA -0.151 4.201 4.350 0.004 0.000 0.192 672 E C 1.930 178.535 176.600 0.008 0.000 0.984 672 E CA 0.775 57.182 56.400 0.011 0.000 0.806 672 E CB 0.033 29.740 29.700 0.012 0.000 0.750 672 E HN 0.182 nan 8.360 nan 0.000 0.458 673 L N 0.097 121.324 121.223 0.007 0.000 2.270 673 L HA -0.063 4.279 4.340 0.004 0.000 0.210 673 L C 2.122 178.993 176.870 0.002 0.000 1.104 673 L CA 0.725 55.567 54.840 0.003 0.000 0.804 673 L CB -0.157 41.903 42.059 0.001 0.000 0.937 673 L HN 0.047 nan 8.230 nan 0.000 0.450 674 L N -0.888 120.339 121.223 0.006 0.000 2.240 674 L HA -0.075 4.267 4.340 0.004 0.000 0.211 674 L C 2.443 179.316 176.870 0.005 0.000 1.106 674 L CA 0.863 55.706 54.840 0.006 0.000 0.793 674 L CB -0.347 41.719 42.059 0.012 0.000 0.927 674 L HN 0.291 nan 8.230 nan 0.000 0.446 675 E N -0.180 120.023 120.200 0.005 0.000 2.107 675 E HA -0.242 4.110 4.350 0.004 0.000 0.191 675 E C 2.056 178.657 176.600 0.001 0.000 0.982 675 E CA 0.757 57.160 56.400 0.004 0.000 0.809 675 E CB 0.061 29.764 29.700 0.005 0.000 0.756 675 E HN 0.448 nan 8.360 nan 0.000 0.459 676 Q N 0.193 119.993 119.800 0.000 0.000 2.369 676 Q HA -0.029 4.313 4.340 0.004 0.000 0.206 676 Q C 1.721 177.718 176.000 -0.005 0.000 0.963 676 Q CA 0.610 56.412 55.803 -0.002 0.000 0.894 676 Q CB 0.069 28.805 28.738 -0.003 0.000 0.965 676 Q HN 0.150 nan 8.270 nan 0.000 0.475 677 A N 0.304 123.121 122.820 -0.005 0.000 2.259 677 A HA -0.160 4.162 4.320 0.004 0.000 0.212 677 A C 1.599 179.179 177.584 -0.008 0.000 1.178 677 A CA 0.808 52.841 52.037 -0.008 0.000 0.734 677 A CB -0.076 18.919 19.000 -0.008 0.000 0.774 677 A HN 0.363 nan 8.150 nan 0.000 0.481 678 Q N -0.690 119.106 119.800 -0.006 0.000 2.287 678 Q HA 0.434 4.776 4.340 0.004 0.000 0.201 678 Q C 0.972 176.967 176.000 -0.008 0.000 0.946 678 Q CA 1.326 57.125 55.803 -0.006 0.000 0.868 678 Q CB -0.449 28.287 28.738 -0.003 0.000 0.967 678 Q HN 0.580 nan 8.270 nan 0.000 0.516 679 A N 0.000 122.816 122.820 -0.007 0.000 2.254 679 A HA 0.000 4.322 4.320 0.004 0.000 0.244 679 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 679 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 679 A HN 0.000 nan 8.150 nan 0.000 0.486