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 2on6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE SEIPNFPRSX XXXHAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE ETVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDYE DATA SEQUENCE SLEKANFEEV LAAGKQAAQK LEQFVSILMA SIPLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 E N 1.246 121.384 120.200 -0.103 0.000 2.433 2 E HA 0.420 4.770 4.350 0.001 0.000 0.278 2 E C -1.562 174.691 176.600 -0.579 0.000 0.976 2 E CA -0.662 55.603 56.400 -0.226 0.000 0.793 2 E CB 1.292 30.886 29.700 -0.177 0.000 1.311 2 E HN 1.007 nan 8.360 nan 0.000 0.460 3 N N -0.441 117.800 118.700 -0.765 0.000 2.294 3 N HA -0.021 4.719 4.740 0.001 0.000 0.263 3 N C 1.247 175.886 175.510 -1.452 0.000 1.281 3 N CA 0.881 53.094 53.050 -1.395 0.000 0.846 3 N CB 0.338 38.512 38.487 -0.523 0.000 1.061 3 N HN 0.620 nan 8.380 nan 0.000 0.478 4 G N 2.623 109.892 108.800 -2.552 0.000 2.509 4 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 4 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 4 G C -0.232 174.124 174.900 -0.907 0.000 1.124 4 G CA 0.704 44.941 45.100 -1.439 0.000 0.776 4 G HN 0.547 nan 8.290 nan 0.000 0.547 5 Y N 0.916 120.891 120.300 -0.542 0.000 2.334 5 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 5 Y C 0.914 176.692 175.900 -0.204 0.000 1.130 5 Y CA -1.207 56.673 58.100 -0.366 0.000 1.163 5 Y CB 1.318 39.468 38.460 -0.517 0.000 1.207 5 Y HN -0.020 nan 8.280 nan 0.000 0.471 6 T N -1.510 113.073 114.554 0.048 0.000 2.945 6 T HA 0.166 4.517 4.350 0.001 0.000 0.286 6 T C 0.706 175.575 174.700 0.282 0.000 1.025 6 T CA -0.636 61.550 62.100 0.143 0.000 1.039 6 T CB 0.800 69.722 68.868 0.089 0.000 1.068 6 T HN 0.657 nan 8.240 nan 0.000 0.497 7 Y N 1.256 121.732 120.300 0.294 0.000 2.102 7 Y HA -0.225 4.326 4.550 0.000 0.000 0.280 7 Y C 2.403 178.466 175.900 0.272 0.000 1.178 7 Y CA 2.321 60.651 58.100 0.384 0.000 1.146 7 Y CB -0.410 38.143 38.460 0.155 0.000 0.968 7 Y HN 0.903 nan 8.280 nan 0.000 0.504 8 E N -0.370 119.926 120.200 0.159 0.000 2.187 8 E HA -0.261 4.090 4.350 0.001 0.000 0.199 8 E C 1.696 178.292 176.600 -0.007 0.000 1.004 8 E CA 1.390 57.813 56.400 0.039 0.000 0.813 8 E CB -0.147 29.600 29.700 0.079 0.000 0.736 8 E HN 0.622 nan 8.360 nan 0.000 0.468 9 D N -0.559 119.840 120.400 -0.002 0.000 2.123 9 D HA -0.127 4.513 4.640 0.001 0.000 0.200 9 D C 1.728 178.013 176.300 -0.025 0.000 0.976 9 D CA 0.957 54.939 54.000 -0.031 0.000 0.831 9 D CB -0.277 40.495 40.800 -0.046 0.000 0.974 9 D HN 0.244 nan 8.370 nan 0.000 0.469 10 Y N 1.434 121.745 120.300 0.019 0.000 2.089 10 Y HA -0.179 4.371 4.550 0.001 0.000 0.282 10 Y C 2.525 178.340 175.900 -0.142 0.000 1.139 10 Y CA 1.093 59.132 58.100 -0.101 0.000 1.123 10 Y CB -0.604 37.819 38.460 -0.062 0.000 0.980 10 Y HN -0.168 nan 8.280 nan 0.000 0.493 11 K N 0.456 120.813 120.400 -0.072 0.000 2.015 11 K HA -0.262 4.058 4.320 0.001 0.000 0.220 11 K C 1.796 178.394 176.600 -0.004 0.000 1.055 11 K CA 2.182 58.392 56.287 -0.128 0.000 0.951 11 K CB -0.376 31.973 32.500 -0.252 0.000 0.725 11 K HN 0.191 nan 8.250 nan 0.000 0.449 12 N N -0.447 118.263 118.700 0.017 0.000 2.149 12 N HA -0.134 4.606 4.740 0.001 0.000 0.188 12 N C 1.685 177.262 175.510 0.111 0.000 1.019 12 N CA 1.767 54.857 53.050 0.066 0.000 0.857 12 N CB -0.666 37.852 38.487 0.052 0.000 0.997 12 N HN 0.291 nan 8.380 nan 0.000 0.426 13 T N 0.760 115.378 114.554 0.106 0.000 2.746 13 T HA -0.050 4.300 4.350 0.001 0.000 0.267 13 T C 1.922 176.729 174.700 0.178 0.000 1.039 13 T CA 1.327 63.516 62.100 0.148 0.000 1.142 13 T CB -0.275 68.725 68.868 0.220 0.000 0.866 13 T HN 0.358 nan 8.240 nan 0.000 0.444 14 A N 1.587 124.478 122.820 0.119 0.000 1.855 14 A HA -0.116 4.204 4.320 0.001 0.000 0.215 14 A C 2.172 179.833 177.584 0.128 0.000 1.191 14 A CA 1.655 53.761 52.037 0.116 0.000 0.613 14 A CB -0.611 18.427 19.000 0.064 0.000 0.829 14 A HN 0.553 nan 8.150 nan 0.000 0.442 15 E N -1.590 118.680 120.200 0.117 0.000 2.070 15 E HA -0.284 4.067 4.350 0.001 0.000 0.197 15 E C 1.737 178.432 176.600 0.159 0.000 1.004 15 E CA 1.475 57.942 56.400 0.112 0.000 0.805 15 E CB -0.297 29.462 29.700 0.099 0.000 0.744 15 E HN 0.806 nan 8.360 nan 0.000 0.451 16 W N 1.343 122.648 121.300 0.008 0.000 2.318 16 W HA -0.223 4.437 4.660 0.000 0.000 0.313 16 W C 1.839 178.321 176.519 -0.061 0.000 1.221 16 W CA 1.607 58.934 57.345 -0.030 0.000 1.266 16 W CB -0.260 29.131 29.460 -0.115 0.000 1.150 16 W HN 0.007 nan 8.180 nan 0.000 0.496 17 L N -0.463 120.874 121.223 0.190 0.000 2.072 17 L HA -0.198 4.142 4.340 0.001 0.000 0.205 17 L C 2.426 179.227 176.870 -0.115 0.000 1.079 17 L CA 0.953 55.760 54.840 -0.056 0.000 0.752 17 L CB -0.984 41.106 42.059 0.052 0.000 0.906 17 L HN -0.042 nan 8.230 nan 0.000 0.436 18 L N -0.395 120.819 121.223 -0.014 0.000 2.349 18 L HA -0.160 4.181 4.340 0.001 0.000 0.220 18 L C 1.673 178.513 176.870 -0.050 0.000 1.130 18 L CA 0.963 55.789 54.840 -0.023 0.000 0.791 18 L CB -0.399 41.670 42.059 0.017 0.000 0.918 18 L HN 0.340 nan 8.230 nan 0.000 0.444 19 S N -3.503 112.167 115.700 -0.051 0.000 2.602 19 S HA 0.130 4.601 4.470 0.001 0.000 0.240 19 S C 0.586 175.069 174.600 -0.195 0.000 0.992 19 S CA -0.440 57.704 58.200 -0.092 0.000 0.971 19 S CB -0.005 63.146 63.200 -0.082 0.000 0.855 19 S HN 0.367 nan 8.310 nan 0.000 0.481 20 H N 0.847 119.720 119.070 -0.329 0.000 2.923 20 H HA 0.491 5.047 4.556 0.001 0.000 0.268 20 H C -0.055 175.238 175.328 -0.058 0.000 1.148 20 H CA 0.035 55.924 56.048 -0.265 0.000 1.146 20 H CB 1.072 30.547 29.762 -0.478 0.000 1.607 20 H HN 0.313 nan 8.280 nan 0.000 0.566 21 T N -0.813 113.717 114.554 -0.040 0.000 2.886 21 T HA 0.165 4.516 4.350 0.001 0.000 0.330 21 T C 0.116 174.764 174.700 -0.087 0.000 1.488 21 T CA -0.636 61.435 62.100 -0.048 0.000 1.054 21 T CB 1.121 69.876 68.868 -0.189 0.000 1.348 21 T HN -0.142 nan 8.240 nan 0.000 0.489 22 K N 0.966 121.320 120.400 -0.077 0.000 2.262 22 K HA 0.126 4.446 4.320 0.001 0.000 0.200 22 K C 0.690 177.203 176.600 -0.144 0.000 1.049 22 K CA 0.568 56.776 56.287 -0.131 0.000 0.979 22 K CB -0.124 32.263 32.500 -0.187 0.000 0.773 22 K HN 0.618 nan 8.250 nan 0.000 0.474 23 H N 1.787 120.793 119.070 -0.106 0.000 2.964 23 H HA 0.060 4.616 4.556 0.001 0.000 0.328 23 H C 0.109 175.435 175.328 -0.003 0.000 1.030 23 H CA 0.378 56.385 56.048 -0.068 0.000 1.445 23 H CB 0.589 30.330 29.762 -0.035 0.000 1.449 23 H HN -0.271 nan 8.280 nan 0.000 0.581 24 R N 4.176 124.752 120.500 0.126 0.000 2.396 24 R HA 0.248 4.588 4.340 0.001 0.000 0.292 24 R C -2.387 173.987 176.300 0.123 0.000 1.240 24 R CA -2.232 53.939 56.100 0.118 0.000 1.270 24 R CB 0.435 30.779 30.300 0.073 0.000 1.108 24 R HN 0.557 nan 8.270 nan 0.000 0.573 25 P HA 0.135 nan 4.420 nan 0.000 0.274 25 P C -0.094 177.221 177.300 0.025 0.000 1.231 25 P CA -0.249 62.886 63.100 0.059 0.000 0.790 25 P CB 1.572 33.270 31.700 -0.003 0.000 0.951 26 Q N 0.988 120.789 119.800 0.001 0.000 2.431 26 Q HA 0.150 4.490 4.340 0.001 0.000 0.244 26 Q C -0.451 175.531 176.000 -0.030 0.000 0.880 26 Q CA 0.441 56.248 55.803 0.006 0.000 0.954 26 Q CB 0.728 29.484 28.738 0.030 0.000 1.105 26 Q HN 0.269 nan 8.270 nan 0.000 0.558 27 V N 1.895 121.766 119.914 -0.070 0.000 2.409 27 V HA 0.626 4.747 4.120 0.001 0.000 0.291 27 V C -0.510 175.452 176.094 -0.220 0.000 1.020 27 V CA -0.693 61.547 62.300 -0.101 0.000 0.848 27 V CB 1.244 33.028 31.823 -0.064 0.000 0.990 27 V HN 0.290 nan 8.190 nan 0.000 0.430 28 A N 6.587 129.242 122.820 -0.274 0.000 2.301 28 A HA 0.869 5.189 4.320 0.001 0.000 0.298 28 A C -0.519 176.908 177.584 -0.261 0.000 1.185 28 A CA -0.394 51.350 52.037 -0.488 0.000 0.830 28 A CB 0.346 18.940 19.000 -0.677 0.000 1.112 28 A HN 0.786 nan 8.150 nan 0.000 0.508 29 I N 2.862 123.285 120.570 -0.245 0.000 2.436 29 I HA 0.343 4.513 4.170 0.001 0.000 0.289 29 I C -0.818 175.255 176.117 -0.073 0.000 1.010 29 I CA -0.225 61.005 61.300 -0.117 0.000 1.098 29 I CB 1.801 39.752 38.000 -0.081 0.000 1.266 29 I HN 0.481 nan 8.210 nan 0.000 0.434 30 I N 5.762 126.306 120.570 -0.043 0.000 2.371 30 I HA 0.266 4.436 4.170 0.001 0.000 0.282 30 I C -0.240 175.843 176.117 -0.057 0.000 1.031 30 I CA -0.427 60.861 61.300 -0.020 0.000 1.180 30 I CB 0.812 38.812 38.000 0.001 0.000 1.336 30 I HN 0.600 nan 8.210 nan 0.000 0.467 31 C N 4.375 123.653 119.300 -0.037 0.000 2.536 31 C HA 0.778 5.239 4.460 0.001 0.000 0.396 31 C C 0.980 175.963 174.990 -0.013 0.000 1.279 31 C CA -0.541 58.457 59.018 -0.034 0.000 2.148 31 C CB 0.052 27.790 27.740 -0.003 0.000 2.584 31 C HN 0.887 nan 8.230 nan 0.000 0.579 32 G N 0.489 109.281 108.800 -0.013 0.000 2.563 32 G HA2 0.554 4.514 3.960 0.001 0.000 0.302 32 G HA3 0.554 4.514 3.960 0.001 0.000 0.302 32 G C -0.560 174.374 174.900 0.056 0.000 1.301 32 G CA -0.355 44.770 45.100 0.042 0.000 0.965 32 G HN 1.142 nan 8.290 nan 0.000 0.480 33 S N -1.004 114.746 115.700 0.083 0.000 3.580 33 S HA 0.040 4.511 4.470 0.001 0.000 0.472 33 S C 1.494 176.133 174.600 0.064 0.000 0.730 33 S CA 1.532 59.775 58.200 0.072 0.000 1.324 33 S CB -0.928 62.318 63.200 0.077 0.000 1.439 33 S HN 2.753 nan 8.310 nan 0.000 0.676 34 G N 4.152 112.981 108.800 0.048 0.000 2.441 34 G HA2 -0.261 3.699 3.960 0.001 0.000 0.298 34 G HA3 -0.261 3.699 3.960 0.001 0.000 0.298 34 G C 0.374 175.317 174.900 0.072 0.000 0.949 34 G CA 0.573 45.703 45.100 0.049 0.000 1.072 34 G HN 0.942 nan 8.290 nan 0.000 0.512 35 L N -0.067 121.198 121.223 0.070 0.000 2.818 35 L HA 0.234 4.574 4.340 0.001 0.000 0.243 35 L C 2.486 179.384 176.870 0.047 0.000 1.185 35 L CA 0.392 55.276 54.840 0.073 0.000 0.988 35 L CB -0.008 42.097 42.059 0.076 0.000 1.292 35 L HN 0.393 nan 8.230 nan 0.000 0.519 36 G N 0.309 109.132 108.800 0.039 0.000 2.446 36 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 36 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 36 G C 1.514 176.429 174.900 0.024 0.000 1.168 36 G CA 0.845 45.960 45.100 0.026 0.000 0.771 36 G HN 0.488 nan 8.290 nan 0.000 0.551 37 G N 0.744 109.564 108.800 0.032 0.000 2.485 37 G HA2 -0.195 3.765 3.960 0.001 0.000 0.221 37 G HA3 -0.195 3.765 3.960 0.001 0.000 0.221 37 G C 1.704 176.623 174.900 0.032 0.000 1.115 37 G CA 0.592 45.710 45.100 0.032 0.000 0.751 37 G HN 0.427 nan 8.290 nan 0.000 0.567 38 L N 0.527 121.772 121.223 0.036 0.000 2.211 38 L HA -0.198 4.142 4.340 0.001 0.000 0.216 38 L C 3.076 179.959 176.870 0.021 0.000 1.092 38 L CA 1.664 56.525 54.840 0.035 0.000 0.767 38 L CB -0.690 41.389 42.059 0.034 0.000 0.894 38 L HN 0.249 nan 8.230 nan 0.000 0.437 39 T N -0.416 114.145 114.554 0.012 0.000 2.653 39 T HA -0.230 4.120 4.350 0.001 0.000 0.268 39 T C 1.182 175.890 174.700 0.013 0.000 1.035 39 T CA 1.884 63.986 62.100 0.004 0.000 1.154 39 T CB -0.257 68.612 68.868 0.001 0.000 0.862 39 T HN 0.498 nan 8.240 nan 0.000 0.441 40 D N 0.311 120.723 120.400 0.020 0.000 2.349 40 D HA 0.034 4.675 4.640 0.001 0.000 0.224 40 D C 1.652 177.971 176.300 0.031 0.000 1.029 40 D CA 0.446 54.461 54.000 0.024 0.000 0.879 40 D CB -0.034 40.779 40.800 0.023 0.000 0.906 40 D HN 0.224 nan 8.370 nan 0.000 0.528 41 K N 0.130 120.550 120.400 0.035 0.000 2.393 41 K HA 0.229 4.549 4.320 0.001 0.000 0.193 41 K C 0.786 177.417 176.600 0.051 0.000 1.026 41 K CA -0.071 56.242 56.287 0.042 0.000 1.064 41 K CB 0.207 32.734 32.500 0.044 0.000 0.833 41 K HN 0.119 nan 8.250 nan 0.000 0.521 42 L N 0.837 122.087 121.223 0.044 0.000 2.453 42 L HA 0.206 4.546 4.340 0.001 0.000 0.261 42 L C 0.488 177.409 176.870 0.086 0.000 1.179 42 L CA -0.240 54.635 54.840 0.058 0.000 0.813 42 L CB 1.061 43.132 42.059 0.019 0.000 1.110 42 L HN 0.152 nan 8.230 nan 0.000 0.466 43 T N -1.690 112.952 114.554 0.147 0.000 2.906 43 T HA 0.353 4.703 4.350 0.001 0.000 0.295 43 T C -0.322 174.527 174.700 0.248 0.000 1.061 43 T CA -0.700 61.500 62.100 0.168 0.000 1.000 43 T CB 1.846 70.811 68.868 0.162 0.000 1.103 43 T HN 0.649 nan 8.240 nan 0.000 0.486 44 Q N -0.745 119.181 119.800 0.210 0.000 2.503 44 Q HA -0.181 4.159 4.340 0.001 0.000 0.267 44 Q C 0.329 176.434 176.000 0.175 0.000 1.030 44 Q CA 0.565 56.520 55.803 0.254 0.000 1.041 44 Q CB -2.040 26.972 28.738 0.455 0.000 1.406 44 Q HN 1.212 nan 8.270 nan 0.000 0.524 45 A N 1.406 124.272 122.820 0.077 0.000 2.526 45 A HA 0.147 4.468 4.320 0.001 0.000 0.267 45 A C 0.287 177.862 177.584 -0.016 0.000 1.095 45 A CA 0.555 52.591 52.037 -0.002 0.000 0.775 45 A CB 0.205 19.208 19.000 0.005 0.000 1.036 45 A HN 0.335 nan 8.150 nan 0.000 0.510 46 Q N 3.086 122.850 119.800 -0.060 0.000 2.347 46 Q HA 0.542 4.882 4.340 0.001 0.000 0.262 46 Q C -0.893 175.082 176.000 -0.042 0.000 0.980 46 Q CA -0.409 55.348 55.803 -0.077 0.000 0.867 46 Q CB 0.721 29.411 28.738 -0.080 0.000 1.242 46 Q HN 0.752 nan 8.270 nan 0.000 0.453 47 I N 3.728 124.222 120.570 -0.127 0.000 2.532 47 I HA 0.342 4.512 4.170 0.001 0.000 0.292 47 I C -0.602 175.378 176.117 -0.229 0.000 1.014 47 I CA -0.422 60.842 61.300 -0.060 0.000 1.340 47 I CB 0.705 38.668 38.000 -0.062 0.000 1.422 47 I HN 0.546 nan 8.210 nan 0.000 0.528 48 F N 2.265 122.268 119.950 0.088 0.000 2.561 48 F HA 0.307 4.834 4.527 0.000 0.000 0.313 48 F C 0.093 175.891 175.800 -0.003 0.000 1.126 48 F CA -1.038 57.018 58.000 0.094 0.000 0.918 48 F CB 1.419 40.530 39.000 0.185 0.000 1.199 48 F HN 0.389 nan 8.300 nan 0.000 0.444 49 D N 2.084 122.590 120.400 0.178 0.000 2.399 49 D HA -0.032 4.609 4.640 0.001 0.000 0.241 49 D C 0.676 177.022 176.300 0.077 0.000 1.133 49 D CA 0.194 54.219 54.000 0.041 0.000 0.890 49 D CB 1.000 41.831 40.800 0.052 0.000 1.201 49 D HN 0.489 nan 8.370 nan 0.000 0.432 50 Y N 1.341 121.653 120.300 0.020 0.000 2.151 50 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 50 Y C 2.801 178.703 175.900 0.004 0.000 1.166 50 Y CA 1.157 59.236 58.100 -0.035 0.000 1.163 50 Y CB -1.196 37.394 38.460 0.217 0.000 0.974 50 Y HN 0.417 nan 8.280 nan 0.000 0.511 51 S N 0.123 115.952 115.700 0.215 0.000 2.420 51 S HA -0.242 4.228 4.470 0.001 0.000 0.237 51 S C 1.372 176.005 174.600 0.056 0.000 1.023 51 S CA 1.685 59.964 58.200 0.133 0.000 0.991 51 S CB -0.577 62.695 63.200 0.120 0.000 0.792 51 S HN 0.694 nan 8.310 nan 0.000 0.488 52 E N 0.553 120.779 120.200 0.044 0.000 2.474 52 E HA 0.302 4.653 4.350 0.001 0.000 0.194 52 E C 0.011 176.421 176.600 -0.316 0.000 1.041 52 E CA -0.061 56.331 56.400 -0.013 0.000 0.874 52 E CB 0.004 29.814 29.700 0.183 0.000 0.914 52 E HN 0.601 nan 8.360 nan 0.000 0.498 53 I N 3.244 123.623 120.570 -0.318 0.000 2.342 53 I HA 0.198 4.368 4.170 0.001 0.000 0.291 53 I C -2.246 173.587 176.117 -0.473 0.000 1.010 53 I CA -2.697 58.228 61.300 -0.626 0.000 1.308 53 I CB 0.602 38.311 38.000 -0.484 0.000 1.400 53 I HN -0.276 nan 8.210 nan 0.000 0.488 54 P HA 0.076 nan 4.420 nan 0.000 0.266 54 P C -0.247 176.997 177.300 -0.093 0.000 1.195 54 P CA 0.296 63.169 63.100 -0.379 0.000 0.768 54 P CB 0.244 31.688 31.700 -0.426 0.000 0.838 55 N N -1.850 116.798 118.700 -0.088 0.000 2.965 55 N HA -0.217 4.523 4.740 0.001 0.000 0.232 55 N C -0.417 174.900 175.510 -0.322 0.000 0.913 55 N CA 0.084 53.031 53.050 -0.171 0.000 0.981 55 N CB -1.739 36.620 38.487 -0.213 0.000 1.077 55 N HN 0.291 nan 8.380 nan 0.000 0.589 56 F N 2.404 122.214 119.950 -0.234 0.000 2.495 56 F HA 0.246 4.773 4.527 0.001 0.000 0.365 56 F C -1.476 174.136 175.800 -0.313 0.000 1.090 56 F CA -1.752 56.127 58.000 -0.202 0.000 1.235 56 F CB 0.283 39.273 39.000 -0.016 0.000 1.119 56 F HN -0.154 nan 8.300 nan 0.000 0.562 57 P HA -0.062 nan 4.420 nan 0.000 0.266 57 P C -1.253 175.870 177.300 -0.294 0.000 1.180 57 P CA 0.310 63.000 63.100 -0.684 0.000 0.765 57 P CB 0.240 30.904 31.700 -1.726 0.000 0.806 58 R N 0.740 121.183 120.500 -0.095 0.000 2.337 58 R HA 0.596 4.936 4.340 0.001 0.000 0.319 58 R C -0.251 176.194 176.300 0.241 0.000 0.954 58 R CA -0.647 55.526 56.100 0.122 0.000 0.840 58 R CB 0.627 30.971 30.300 0.074 0.000 1.164 58 R HN 0.200 nan 8.270 nan 0.000 0.472 65 A N 2.503 125.221 122.820 -0.171 0.000 2.309 65 A HA 0.166 4.486 4.320 0.001 0.000 0.210 65 A C 1.435 178.950 177.584 -0.115 0.000 1.216 65 A CA 0.994 53.013 52.037 -0.031 0.000 0.731 65 A CB -1.429 17.537 19.000 -0.057 0.000 0.762 65 A HN 0.609 nan 8.150 nan 0.000 0.497 66 G N 0.587 109.297 108.800 -0.150 0.000 2.361 66 G HA2 0.450 4.410 3.960 0.001 0.000 0.260 66 G HA3 0.450 4.410 3.960 0.001 0.000 0.260 66 G C 0.095 174.271 174.900 -1.207 0.000 1.261 66 G CA -0.460 44.303 45.100 -0.561 0.000 0.897 66 G HN 0.761 nan 8.290 nan 0.000 0.499 67 R N 1.691 121.486 120.500 -1.176 0.000 2.698 67 R HA 0.564 4.905 4.340 0.001 0.000 0.275 67 R C -1.903 174.182 176.300 -0.358 0.000 1.001 67 R CA -1.161 54.522 56.100 -0.694 0.000 0.896 67 R CB 1.450 31.596 30.300 -0.257 0.000 1.218 67 R HN 0.317 nan 8.270 nan 0.000 0.462 68 L N 1.989 123.197 121.223 -0.025 0.000 2.275 68 L HA 0.410 4.750 4.340 0.001 0.000 0.288 68 L C -0.861 176.115 176.870 0.176 0.000 1.046 68 L CA -0.584 54.345 54.840 0.148 0.000 0.805 68 L CB 1.915 44.123 42.059 0.247 0.000 1.193 68 L HN 0.533 nan 8.230 nan 0.000 0.426 69 V N 5.598 125.524 119.914 0.019 0.000 2.380 69 V HA 0.376 4.497 4.120 0.001 0.000 0.286 69 V C -0.275 175.755 176.094 -0.107 0.000 1.015 69 V CA -0.691 61.625 62.300 0.027 0.000 0.834 69 V CB 0.803 32.610 31.823 -0.028 0.000 1.009 69 V HN 0.402 nan 8.190 nan 0.000 0.428 70 F N 2.677 122.558 119.950 -0.115 0.000 2.371 70 F HA 0.883 5.410 4.527 0.001 0.000 0.329 70 F C 1.102 176.550 175.800 -0.586 0.000 1.107 70 F CA 0.715 58.516 58.000 -0.332 0.000 1.137 70 F CB 1.727 40.490 39.000 -0.395 0.000 1.214 70 F HN 0.715 nan 8.300 nan 0.000 0.536 71 G N 0.804 109.322 108.800 -0.471 0.000 2.345 71 G HA2 0.270 4.230 3.960 0.001 0.000 0.285 71 G HA3 0.270 4.230 3.960 0.001 0.000 0.285 71 G C -2.143 172.530 174.900 -0.379 0.000 1.297 71 G CA -1.157 43.680 45.100 -0.438 0.000 0.875 71 G HN 0.324 nan 8.290 nan 0.000 0.506 72 F N -0.020 119.988 119.950 0.097 0.000 2.444 72 F HA 0.706 5.233 4.527 0.000 0.000 0.342 72 F C -0.023 175.799 175.800 0.037 0.000 1.121 72 F CA -0.798 57.248 58.000 0.076 0.000 0.997 72 F CB 2.110 41.162 39.000 0.087 0.000 1.130 72 F HN 0.352 nan 8.300 nan 0.000 0.454 73 L N 4.795 126.130 121.223 0.187 0.000 2.319 73 L HA 0.450 4.791 4.340 0.001 0.000 0.281 73 L C 0.035 176.967 176.870 0.103 0.000 1.005 73 L CA -0.613 54.291 54.840 0.107 0.000 0.828 73 L CB 0.813 42.901 42.059 0.049 0.000 1.227 73 L HN 0.660 nan 8.230 nan 0.000 0.415 74 N N 4.426 123.176 118.700 0.084 0.000 2.686 74 N HA -0.201 4.539 4.740 0.001 0.000 0.261 74 N C 0.953 176.494 175.510 0.051 0.000 1.001 74 N CA 1.422 54.502 53.050 0.050 0.000 0.764 74 N CB -0.858 37.645 38.487 0.028 0.000 0.898 74 N HN 1.254 nan 8.380 nan 0.000 0.544 75 G N -0.370 108.470 108.800 0.066 0.000 2.168 75 G HA2 -0.329 3.631 3.960 0.001 0.000 0.257 75 G HA3 -0.329 3.631 3.960 0.001 0.000 0.257 75 G C -0.048 174.920 174.900 0.113 0.000 0.997 75 G CA 0.732 45.857 45.100 0.040 0.000 0.708 75 G HN 0.604 nan 8.290 nan 0.000 0.520 76 R N -0.237 120.371 120.500 0.180 0.000 2.562 76 R HA 0.675 5.016 4.340 0.001 0.000 0.298 76 R C 0.246 176.710 176.300 0.274 0.000 0.961 76 R CA -0.173 56.040 56.100 0.188 0.000 0.881 76 R CB 1.643 31.993 30.300 0.083 0.000 1.159 76 R HN 0.597 nan 8.270 nan 0.000 0.450 77 A N 2.858 125.823 122.820 0.243 0.000 2.475 77 A HA 0.260 4.580 4.320 0.001 0.000 0.293 77 A C 0.134 177.693 177.584 -0.041 0.000 1.252 77 A CA -0.239 51.831 52.037 0.055 0.000 0.920 77 A CB -0.503 18.559 19.000 0.104 0.000 1.125 77 A HN 0.686 nan 8.150 nan 0.000 0.528 78 C N 1.059 120.291 119.300 -0.114 0.000 2.345 78 C HA 0.759 5.220 4.460 0.001 0.000 0.370 78 C C 0.421 175.226 174.990 -0.308 0.000 1.209 78 C CA -0.518 58.393 59.018 -0.178 0.000 2.133 78 C CB 1.413 29.064 27.740 -0.149 0.000 2.293 78 C HN 0.747 nan 8.230 nan 0.000 0.544 79 V N 3.236 122.878 119.914 -0.453 0.000 2.524 79 V HA 0.553 4.673 4.120 0.001 0.000 0.297 79 V C -0.832 174.962 176.094 -0.501 0.000 1.035 79 V CA -0.264 61.605 62.300 -0.718 0.000 0.867 79 V CB 1.302 32.445 31.823 -1.134 0.000 1.004 79 V HN 0.926 nan 8.190 nan 0.000 0.426 80 M N 6.978 126.380 119.600 -0.330 0.000 2.404 80 M HA 0.575 5.055 4.480 0.001 0.000 0.338 80 M C -0.481 175.783 176.300 -0.060 0.000 1.150 80 M CA -0.387 54.809 55.300 -0.174 0.000 1.016 80 M CB 2.127 34.663 32.600 -0.107 0.000 1.672 80 M HN 0.454 nan 8.290 nan 0.000 0.448 81 M N 2.369 121.988 119.600 0.031 0.000 2.080 81 M HA 0.257 4.738 4.480 0.001 0.000 0.350 81 M C -0.636 175.704 176.300 0.066 0.000 1.173 81 M CA -0.195 55.196 55.300 0.152 0.000 1.052 81 M CB 1.252 33.977 32.600 0.209 0.000 1.577 81 M HN 0.594 nan 8.290 nan 0.000 0.455 82 Q N 2.656 122.476 119.800 0.033 0.000 2.400 82 Q HA 0.547 4.887 4.340 0.001 0.000 0.255 82 Q C -0.294 175.679 176.000 -0.044 0.000 1.008 82 Q CA -0.059 55.729 55.803 -0.025 0.000 0.841 82 Q CB 1.315 30.011 28.738 -0.069 0.000 1.220 82 Q HN 0.935 nan 8.270 nan 0.000 0.474 83 G N 2.856 111.643 108.800 -0.022 0.000 2.879 83 G HA2 -0.171 3.790 3.960 0.001 0.000 0.686 83 G HA3 -0.171 3.790 3.960 0.001 0.000 0.686 83 G C -1.039 173.769 174.900 -0.154 0.000 1.115 83 G CA -0.386 44.684 45.100 -0.049 0.000 0.770 83 G HN 0.700 nan 8.290 nan 0.000 0.601 84 R N -0.029 120.245 120.500 -0.377 0.000 2.846 84 R HA 0.877 5.217 4.340 0.001 0.000 0.263 84 R C -1.140 174.526 176.300 -1.058 0.000 1.080 84 R CA -1.183 54.476 56.100 -0.736 0.000 0.961 84 R CB 0.827 30.866 30.300 -0.435 0.000 1.231 84 R HN 0.430 nan 8.270 nan 0.000 0.465 85 F N 0.131 119.721 119.950 -0.599 0.000 2.444 85 F HA 0.447 4.974 4.527 0.000 0.000 0.342 85 F C -0.163 175.226 175.800 -0.686 0.000 1.121 85 F CA -0.755 56.821 58.000 -0.707 0.000 0.997 85 F CB 1.453 39.849 39.000 -1.006 0.000 1.130 85 F HN 0.383 nan 8.300 nan 0.000 0.454 86 H N 2.338 121.342 119.070 -0.110 0.000 2.472 86 H HA 0.304 4.861 4.556 0.001 0.000 0.338 86 H C 1.138 176.324 175.328 -0.236 0.000 1.133 86 H CA -0.875 54.985 56.048 -0.314 0.000 1.216 86 H CB 1.681 30.887 29.762 -0.927 0.000 1.497 86 H HN 0.803 nan 8.280 nan 0.000 0.500 87 M N 2.002 121.577 119.600 -0.041 0.000 2.103 87 M HA -0.290 4.190 4.480 0.001 0.000 0.255 87 M C 1.323 177.591 176.300 -0.052 0.000 1.074 87 M CA 1.923 57.207 55.300 -0.027 0.000 1.090 87 M CB -0.167 32.446 32.600 0.022 0.000 1.325 87 M HN 0.873 nan 8.290 nan 0.000 0.403 88 Y N -0.830 119.510 120.300 0.067 0.000 2.639 88 Y HA 0.072 4.622 4.550 0.001 0.000 0.297 88 Y C 1.294 177.183 175.900 -0.018 0.000 1.151 88 Y CA 0.866 58.961 58.100 -0.008 0.000 1.335 88 Y CB -1.260 37.163 38.460 -0.061 0.000 0.994 88 Y HN 0.385 nan 8.280 nan 0.000 0.548 89 E N 0.337 120.390 120.200 -0.244 0.000 2.489 89 E HA 0.209 4.559 4.350 0.001 0.000 0.193 89 E C 1.529 177.949 176.600 -0.301 0.000 1.057 89 E CA 0.444 56.750 56.400 -0.158 0.000 0.866 89 E CB -0.003 29.638 29.700 -0.097 0.000 0.916 89 E HN 0.715 nan 8.360 nan 0.000 0.500 90 G N 0.659 109.309 108.800 -0.251 0.000 2.176 90 G HA2 -0.267 3.693 3.960 0.001 0.000 0.232 90 G HA3 -0.267 3.693 3.960 0.001 0.000 0.232 90 G C -0.281 174.391 174.900 -0.380 0.000 0.986 90 G CA -0.404 44.525 45.100 -0.287 0.000 0.643 90 G HN 0.186 nan 8.290 nan 0.000 0.522 91 Y N 2.158 122.317 120.300 -0.235 0.000 2.442 91 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 91 Y C -1.210 174.457 175.900 -0.387 0.000 1.129 91 Y CA -1.571 56.318 58.100 -0.351 0.000 1.365 91 Y CB 0.395 38.644 38.460 -0.352 0.000 1.233 91 Y HN 0.050 nan 8.280 nan 0.000 0.529 92 P HA 0.035 nan 4.420 nan 0.000 0.272 92 P C 0.574 177.571 177.300 -0.506 0.000 1.223 92 P CA -0.075 62.707 63.100 -0.530 0.000 0.784 92 P CB 0.988 32.119 31.700 -0.949 0.000 0.923 93 L N 0.968 122.035 121.223 -0.260 0.000 2.261 93 L HA -0.108 4.233 4.340 0.001 0.000 0.216 93 L C 2.158 178.994 176.870 -0.057 0.000 1.114 93 L CA 1.127 55.892 54.840 -0.125 0.000 0.777 93 L CB -0.695 41.349 42.059 -0.024 0.000 0.910 93 L HN 0.610 nan 8.230 nan 0.000 0.440 94 W N -0.451 120.847 121.300 -0.004 0.000 2.937 94 W HA 0.025 4.685 4.660 0.000 0.000 0.245 94 W C 1.483 178.068 176.519 0.111 0.000 1.306 94 W CA -0.050 57.325 57.345 0.050 0.000 1.470 94 W CB -0.507 28.988 29.460 0.058 0.000 1.132 94 W HN 0.127 nan 8.180 nan 0.000 0.675 95 K N 0.787 121.035 120.400 -0.253 0.000 2.262 95 K HA 0.003 4.324 4.320 0.001 0.000 0.200 95 K C 2.145 178.540 176.600 -0.341 0.000 1.058 95 K CA 0.557 56.674 56.287 -0.284 0.000 0.974 95 K CB -0.228 31.884 32.500 -0.647 0.000 0.910 95 K HN -0.139 nan 8.250 nan 0.000 0.484 96 V N 2.076 121.805 119.914 -0.308 0.000 2.311 96 V HA -0.295 3.825 4.120 0.001 0.000 0.256 96 V C 2.127 178.157 176.094 -0.108 0.000 1.077 96 V CA 2.565 64.752 62.300 -0.187 0.000 1.067 96 V CB -0.867 30.881 31.823 -0.126 0.000 0.659 96 V HN 0.568 nan 8.190 nan 0.000 0.451 97 T N -4.100 110.406 114.554 -0.080 0.000 3.129 97 T HA 0.130 4.480 4.350 0.001 0.000 0.267 97 T C 1.250 175.877 174.700 -0.121 0.000 1.018 97 T CA -0.040 61.998 62.100 -0.104 0.000 0.903 97 T CB -0.201 68.616 68.868 -0.086 0.000 1.067 97 T HN 0.294 nan 8.240 nan 0.000 0.549 98 F N 3.794 123.605 119.950 -0.231 0.000 2.120 98 F HA 0.065 4.592 4.527 0.000 0.000 0.300 98 F C -1.205 174.319 175.800 -0.460 0.000 1.095 98 F CA 0.868 58.695 58.000 -0.289 0.000 1.249 98 F CB -1.089 37.598 39.000 -0.523 0.000 0.995 98 F HN 0.182 nan 8.300 nan 0.000 0.480 99 P HA -0.140 nan 4.420 nan 0.000 0.217 99 P C 2.124 178.651 177.300 -1.288 0.000 1.150 99 P CA 1.756 64.223 63.100 -1.055 0.000 0.832 99 P CB -0.083 31.147 31.700 -0.784 0.000 0.787 100 V N -0.196 119.260 119.914 -0.764 0.000 2.453 100 V HA -0.262 3.858 4.120 0.001 0.000 0.252 100 V C 2.468 178.352 176.094 -0.351 0.000 1.068 100 V CA 1.879 63.925 62.300 -0.424 0.000 1.070 100 V CB -0.964 30.742 31.823 -0.196 0.000 0.664 100 V HN 0.093 nan 8.190 nan 0.000 0.461 101 R N -0.990 119.205 120.500 -0.508 0.000 2.127 101 R HA 0.006 4.346 4.340 0.001 0.000 0.217 101 R C 2.212 178.337 176.300 -0.292 0.000 1.074 101 R CA 0.682 56.494 56.100 -0.480 0.000 0.991 101 R CB -0.128 29.573 30.300 -0.997 0.000 0.895 101 R HN 0.387 nan 8.270 nan 0.000 0.450 102 V N 0.845 120.467 119.914 -0.488 0.000 2.295 102 V HA -0.264 3.856 4.120 0.001 0.000 0.246 102 V C 1.915 178.022 176.094 0.021 0.000 1.049 102 V CA 1.669 63.790 62.300 -0.298 0.000 1.024 102 V CB -0.524 30.999 31.823 -0.499 0.000 0.648 102 V HN 0.157 nan 8.190 nan 0.000 0.447 103 F N 0.790 120.707 119.950 -0.055 0.000 2.045 103 F HA -0.289 4.238 4.527 0.000 0.000 0.297 103 F C 2.495 178.322 175.800 0.045 0.000 1.114 103 F CA 2.114 60.112 58.000 -0.004 0.000 1.207 103 F CB -1.757 37.228 39.000 -0.026 0.000 0.964 103 F HN 0.366 nan 8.300 nan 0.000 0.486 104 H N 0.088 119.259 119.070 0.168 0.000 2.353 104 H HA -0.150 4.407 4.556 0.001 0.000 0.298 104 H C 1.980 177.376 175.328 0.113 0.000 1.103 104 H CA 2.008 58.127 56.048 0.118 0.000 1.293 104 H CB -0.505 29.321 29.762 0.106 0.000 1.372 104 H HN 0.285 nan 8.280 nan 0.000 0.501 105 L N -0.033 121.188 121.223 -0.004 0.000 2.395 105 L HA -0.034 4.307 4.340 0.001 0.000 0.218 105 L C 1.992 178.854 176.870 -0.015 0.000 1.130 105 L CA 0.266 55.054 54.840 -0.085 0.000 0.826 105 L CB -0.120 41.935 42.059 -0.007 0.000 0.941 105 L HN 0.340 nan 8.230 nan 0.000 0.451 106 L N -0.196 121.068 121.223 0.069 0.000 2.551 106 L HA 0.014 4.354 4.340 0.001 0.000 0.228 106 L C 1.617 178.525 176.870 0.063 0.000 1.153 106 L CA 0.770 55.673 54.840 0.106 0.000 0.851 106 L CB -0.469 41.714 42.059 0.206 0.000 0.959 106 L HN 0.532 nan 8.230 nan 0.000 0.451 107 G N -0.506 108.298 108.800 0.008 0.000 2.199 107 G HA2 -0.269 3.691 3.960 0.001 0.000 0.254 107 G HA3 -0.269 3.691 3.960 0.001 0.000 0.254 107 G C 0.424 175.342 174.900 0.031 0.000 0.982 107 G CA 0.119 45.219 45.100 0.001 0.000 0.632 107 G HN 0.091 nan 8.290 nan 0.000 0.529 108 V N 2.077 122.022 119.914 0.052 0.000 2.814 108 V HA 0.291 4.411 4.120 0.001 0.000 0.307 108 V C 1.382 177.518 176.094 0.068 0.000 1.089 108 V CA 1.824 64.145 62.300 0.036 0.000 1.212 108 V CB 1.237 33.056 31.823 -0.007 0.000 0.912 108 V HN 0.665 nan 8.190 nan 0.000 0.497 109 D N 0.712 121.140 120.400 0.047 0.000 2.520 109 D HA 0.120 4.760 4.640 0.001 0.000 0.223 109 D C 0.289 176.618 176.300 0.048 0.000 1.186 109 D CA -0.007 54.032 54.000 0.065 0.000 0.821 109 D CB 0.570 41.404 40.800 0.056 0.000 1.072 109 D HN 0.496 nan 8.370 nan 0.000 0.518 110 T N 0.543 115.113 114.554 0.028 0.000 2.900 110 T HA 0.570 4.920 4.350 0.001 0.000 0.295 110 T C -1.478 173.232 174.700 0.017 0.000 1.044 110 T CA -0.700 61.416 62.100 0.027 0.000 0.995 110 T CB 2.214 71.094 68.868 0.020 0.000 1.072 110 T HN 0.098 nan 8.240 nan 0.000 0.473 111 L N 2.893 124.138 121.223 0.037 0.000 2.362 111 L HA 0.840 5.180 4.340 0.001 0.000 0.275 111 L C -1.459 175.446 176.870 0.059 0.000 0.998 111 L CA -0.575 54.282 54.840 0.028 0.000 0.820 111 L CB 1.682 43.764 42.059 0.038 0.000 1.270 111 L HN 0.463 nan 8.230 nan 0.000 0.415 112 V N 5.603 125.539 119.914 0.037 0.000 2.409 112 V HA 0.659 4.780 4.120 0.001 0.000 0.291 112 V C -0.497 175.567 176.094 -0.051 0.000 1.020 112 V CA -0.497 61.846 62.300 0.072 0.000 0.848 112 V CB 1.857 33.761 31.823 0.134 0.000 0.990 112 V HN 0.683 nan 8.190 nan 0.000 0.430 113 V N 2.223 122.049 119.914 -0.147 0.000 2.680 113 V HA 1.030 5.150 4.120 0.001 0.000 0.309 113 V C -0.190 175.658 176.094 -0.410 0.000 1.052 113 V CA -0.223 61.952 62.300 -0.208 0.000 0.908 113 V CB 1.780 33.506 31.823 -0.163 0.000 1.001 113 V HN 0.954 nan 8.190 nan 0.000 0.431 114 T N 1.086 115.404 114.554 -0.395 0.000 2.865 114 T HA 0.877 5.227 4.350 0.001 0.000 0.294 114 T C -0.787 173.748 174.700 -0.275 0.000 1.119 114 T CA -0.195 61.566 62.100 -0.565 0.000 1.007 114 T CB 2.203 70.632 68.868 -0.732 0.000 1.225 114 T HN 1.793 nan 8.240 nan 0.000 0.515 115 N N -0.507 118.080 118.700 -0.188 0.000 3.227 115 N HA 0.603 5.343 4.740 0.001 0.000 0.241 115 N C -1.547 173.994 175.510 0.052 0.000 1.480 115 N CA -0.669 52.360 53.050 -0.035 0.000 0.886 115 N CB 1.013 39.471 38.487 -0.049 0.000 1.406 115 N HN 1.056 nan 8.380 nan 0.000 0.514 116 A N -0.482 122.410 122.820 0.120 0.000 2.294 116 A HA 0.988 5.308 4.320 0.001 0.000 0.330 116 A C -0.479 177.218 177.584 0.187 0.000 1.133 116 A CA -0.056 52.066 52.037 0.142 0.000 0.836 116 A CB 0.626 19.719 19.000 0.155 0.000 1.190 116 A HN 1.468 nan 8.150 nan 0.000 0.492 117 A N -0.016 122.905 122.820 0.169 0.000 2.608 117 A HA 0.727 5.047 4.320 0.001 0.000 0.292 117 A C -0.065 177.592 177.584 0.121 0.000 1.066 117 A CA -0.022 52.127 52.037 0.187 0.000 0.676 117 A CB 0.722 19.880 19.000 0.264 0.000 1.277 117 A HN 2.011 nan 8.150 nan 0.000 0.413 118 G N -0.204 108.647 108.800 0.086 0.000 2.420 118 G HA2 0.564 4.525 3.960 0.001 0.000 0.284 118 G HA3 0.564 4.525 3.960 0.001 0.000 0.284 118 G C 0.288 175.231 174.900 0.071 0.000 1.177 118 G CA 0.170 45.292 45.100 0.036 0.000 0.841 118 G HN 1.377 nan 8.290 nan 0.000 0.527 119 G N 0.152 109.002 108.800 0.082 0.000 2.338 119 G HA2 0.464 4.425 3.960 0.001 0.000 0.298 119 G HA3 0.464 4.425 3.960 0.001 0.000 0.298 119 G C 0.551 175.460 174.900 0.015 0.000 1.140 119 G CA -0.545 44.647 45.100 0.153 0.000 0.860 119 G HN 0.500 nan 8.290 nan 0.000 0.470 120 L N 1.892 123.085 121.223 -0.050 0.000 2.526 120 L HA 0.201 4.541 4.340 0.001 0.000 0.210 120 L C 1.315 178.059 176.870 -0.210 0.000 1.048 120 L CA -0.313 54.460 54.840 -0.111 0.000 0.852 120 L CB -0.031 41.973 42.059 -0.092 0.000 1.128 120 L HN 0.437 nan 8.230 nan 0.000 0.482 121 N N 1.782 120.246 118.700 -0.393 0.000 2.365 121 N HA -0.049 4.692 4.740 0.001 0.000 0.265 121 N C -1.850 173.376 175.510 -0.473 0.000 1.288 121 N CA -0.671 52.020 53.050 -0.598 0.000 0.869 121 N CB 1.532 39.277 38.487 -1.237 0.000 1.071 121 N HN -0.041 nan 8.380 nan 0.000 0.480 122 P HA -0.049 nan 4.420 nan 0.000 0.223 122 P C 0.835 178.061 177.300 -0.122 0.000 1.151 122 P CA 1.121 64.124 63.100 -0.161 0.000 0.787 122 P CB 0.325 31.956 31.700 -0.114 0.000 0.788 123 K N -1.283 119.020 120.400 -0.163 0.000 2.103 123 K HA -0.089 4.232 4.320 0.001 0.000 0.207 123 K C 0.648 177.333 176.600 0.143 0.000 1.048 123 K CA 0.788 57.065 56.287 -0.017 0.000 0.930 123 K CB -0.420 32.094 32.500 0.024 0.000 0.716 123 K HN 0.129 nan 8.250 nan 0.000 0.444 124 F N 1.608 121.542 119.950 -0.027 0.000 2.444 124 F HA 0.164 4.691 4.527 0.001 0.000 0.331 124 F C 0.902 176.686 175.800 -0.025 0.000 1.167 124 F CA -0.603 57.380 58.000 -0.029 0.000 1.262 124 F CB 0.349 39.331 39.000 -0.030 0.000 1.196 124 F HN -0.124 nan 8.300 nan 0.000 0.583 125 E N -0.086 120.219 120.200 0.175 0.000 2.369 125 E HA 0.331 4.681 4.350 0.001 0.000 0.270 125 E C -1.125 175.503 176.600 0.047 0.000 0.909 125 E CA -0.955 55.496 56.400 0.085 0.000 0.775 125 E CB 2.644 32.375 29.700 0.052 0.000 1.270 125 E HN 0.170 nan 8.360 nan 0.000 0.445 126 V N 1.640 121.572 119.914 0.030 0.000 2.625 126 V HA 0.155 4.275 4.120 0.001 0.000 0.305 126 V C 1.530 177.626 176.094 0.003 0.000 1.055 126 V CA 2.117 64.425 62.300 0.013 0.000 1.209 126 V CB -0.069 31.756 31.823 0.004 0.000 0.877 126 V HN 1.036 nan 8.190 nan 0.000 0.489 127 G N 3.664 112.461 108.800 -0.006 0.000 2.279 127 G HA2 -0.191 3.770 3.960 0.001 0.000 0.223 127 G HA3 -0.191 3.770 3.960 0.001 0.000 0.223 127 G C -0.021 174.857 174.900 -0.038 0.000 1.015 127 G CA 0.007 45.103 45.100 -0.007 0.000 0.621 127 G HN 0.686 nan 8.290 nan 0.000 0.506 128 D N 1.200 121.555 120.400 -0.075 0.000 2.449 128 D HA 0.394 5.035 4.640 0.001 0.000 0.236 128 D C 0.714 176.866 176.300 -0.246 0.000 1.149 128 D CA 0.313 54.204 54.000 -0.182 0.000 0.878 128 D CB 0.595 41.238 40.800 -0.262 0.000 1.198 128 D HN 0.162 nan 8.370 nan 0.000 0.446 129 I N 1.937 122.276 120.570 -0.386 0.000 2.377 129 I HA 0.293 4.463 4.170 0.001 0.000 0.293 129 I C 0.150 175.962 176.117 -0.510 0.000 0.987 129 I CA -0.525 60.522 61.300 -0.423 0.000 1.185 129 I CB 1.163 38.746 38.000 -0.693 0.000 1.341 129 I HN 0.286 nan 8.210 nan 0.000 0.455 130 M N 6.538 125.924 119.600 -0.356 0.000 2.181 130 M HA 0.412 4.892 4.480 0.001 0.000 0.323 130 M C -1.459 174.752 176.300 -0.147 0.000 1.004 130 M CA -0.873 54.217 55.300 -0.351 0.000 0.941 130 M CB 1.543 33.906 32.600 -0.394 0.000 1.579 130 M HN 0.284 nan 8.290 nan 0.000 0.427 131 L N 5.278 126.416 121.223 -0.143 0.000 2.461 131 L HA 0.279 4.619 4.340 0.001 0.000 0.272 131 L C -0.457 176.356 176.870 -0.095 0.000 1.197 131 L CA 0.671 55.482 54.840 -0.047 0.000 0.836 131 L CB 0.658 42.727 42.059 0.017 0.000 1.105 131 L HN 0.619 nan 8.230 nan 0.000 0.477 132 I N 4.029 124.484 120.570 -0.191 0.000 2.312 132 I HA 0.229 4.399 4.170 0.001 0.000 0.291 132 I C 1.163 177.018 176.117 -0.436 0.000 1.031 132 I CA -0.093 60.986 61.300 -0.367 0.000 1.293 132 I CB 0.819 38.462 38.000 -0.595 0.000 1.403 132 I HN 0.642 nan 8.210 nan 0.000 0.484 133 R N 3.406 123.735 120.500 -0.285 0.000 2.206 133 R HA 0.155 4.496 4.340 0.001 0.000 0.198 133 R C -0.017 176.168 176.300 -0.193 0.000 0.986 133 R CA 0.662 56.673 56.100 -0.149 0.000 1.029 133 R CB 0.482 30.762 30.300 -0.033 0.000 0.966 133 R HN 0.652 nan 8.270 nan 0.000 0.487 134 D N -0.981 119.243 120.400 -0.293 0.000 2.639 134 D HA 0.167 4.807 4.640 0.001 0.000 0.271 134 D C -1.597 174.633 176.300 -0.117 0.000 1.254 134 D CA -0.533 53.362 54.000 -0.174 0.000 0.810 134 D CB 1.440 42.217 40.800 -0.039 0.000 1.351 134 D HN 0.327 nan 8.370 nan 0.000 0.427 135 H N -0.912 118.228 119.070 0.117 0.000 2.894 135 H HA 0.686 5.243 4.556 0.001 0.000 0.368 135 H C -0.839 174.541 175.328 0.086 0.000 1.181 135 H CA -0.996 55.136 56.048 0.140 0.000 1.146 135 H CB 1.522 31.442 29.762 0.263 0.000 1.839 135 H HN 0.214 nan 8.280 nan 0.000 0.557 136 I N 2.226 122.953 120.570 0.261 0.000 2.382 136 I HA 0.057 4.227 4.170 0.001 0.000 0.286 136 I C -0.091 175.979 176.117 -0.077 0.000 1.002 136 I CA -0.651 60.703 61.300 0.090 0.000 1.135 136 I CB 1.359 39.365 38.000 0.010 0.000 1.288 136 I HN 0.514 nan 8.210 nan 0.000 0.448 137 N N 7.299 125.874 118.700 -0.209 0.000 3.034 137 N HA 0.246 4.986 4.740 0.001 0.000 0.265 137 N C 0.829 175.989 175.510 -0.583 0.000 1.166 137 N CA -0.028 52.815 53.050 -0.346 0.000 1.081 137 N CB 0.401 38.728 38.487 -0.266 0.000 1.378 137 N HN 0.621 nan 8.380 nan 0.000 0.520 138 L N 1.894 122.850 121.223 -0.445 0.000 2.012 138 L HA -0.082 4.258 4.340 0.001 0.000 0.210 138 L C -0.561 176.201 176.870 -0.181 0.000 1.073 138 L CA 1.308 55.930 54.840 -0.363 0.000 0.748 138 L CB -1.393 40.577 42.059 -0.149 0.000 0.891 138 L HN 0.345 nan 8.230 nan 0.000 0.431 139 P HA -0.134 nan 4.420 nan 0.000 0.216 139 P C 1.609 178.898 177.300 -0.018 0.000 1.150 139 P CA 1.671 64.747 63.100 -0.039 0.000 0.837 139 P CB -0.219 31.462 31.700 -0.031 0.000 0.786 140 G N -0.928 107.829 108.800 -0.073 0.000 2.442 140 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 140 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 140 G C 1.192 176.187 174.900 0.158 0.000 1.141 140 G CA 0.395 45.498 45.100 0.006 0.000 0.763 140 G HN 0.105 nan 8.290 nan 0.000 0.554 141 F N 1.754 121.728 119.950 0.039 0.000 2.161 141 F HA -0.035 4.493 4.527 0.000 0.000 0.300 141 F C 2.847 178.667 175.800 0.033 0.000 1.089 141 F CA 1.013 59.036 58.000 0.039 0.000 1.282 141 F CB -0.742 38.279 39.000 0.035 0.000 1.010 141 F HN 0.108 nan 8.300 nan 0.000 0.485 142 S N -1.436 114.396 115.700 0.221 0.000 2.558 142 S HA 0.318 4.788 4.470 0.001 0.000 0.217 142 S C 1.867 176.525 174.600 0.096 0.000 0.975 142 S CA 0.716 58.996 58.200 0.132 0.000 0.912 142 S CB 0.142 63.399 63.200 0.095 0.000 0.776 142 S HN 0.600 nan 8.310 nan 0.000 0.526 143 G N 0.717 109.577 108.800 0.100 0.000 2.545 143 G HA2 -0.145 3.816 3.960 0.001 0.000 0.195 143 G HA3 -0.145 3.816 3.960 0.001 0.000 0.195 143 G C -0.007 174.930 174.900 0.062 0.000 1.009 143 G CA -0.618 44.527 45.100 0.075 0.000 0.703 143 G HN 0.359 nan 8.290 nan 0.000 0.479 144 Q N 1.695 121.525 119.800 0.050 0.000 2.815 144 Q HA 0.207 4.547 4.340 0.001 0.000 0.235 144 Q C -0.396 175.618 176.000 0.024 0.000 1.354 144 Q CA 0.090 55.913 55.803 0.033 0.000 0.953 144 Q CB 0.106 28.855 28.738 0.018 0.000 1.613 144 Q HN 0.504 nan 8.270 nan 0.000 0.572 145 N N 1.977 120.698 118.700 0.035 0.000 2.321 145 N HA 0.263 5.004 4.740 0.001 0.000 0.299 145 N C -2.162 173.360 175.510 0.020 0.000 1.048 145 N CA -2.016 51.047 53.050 0.022 0.000 0.836 145 N CB 2.038 40.548 38.487 0.039 0.000 1.269 145 N HN -0.040 nan 8.380 nan 0.000 0.486 146 P HA 0.035 nan 4.420 nan 0.000 0.226 146 P C 1.100 178.398 177.300 -0.003 0.000 1.153 146 P CA 0.817 63.928 63.100 0.017 0.000 0.777 146 P CB 0.410 32.099 31.700 -0.018 0.000 0.794 147 L N -1.352 119.833 121.223 -0.064 0.000 2.591 147 L HA 0.129 4.469 4.340 0.001 0.000 0.228 147 L C 1.518 178.347 176.870 -0.069 0.000 1.133 147 L CA -0.322 54.436 54.840 -0.138 0.000 0.880 147 L CB -0.522 41.391 42.059 -0.244 0.000 1.033 147 L HN -0.104 nan 8.230 nan 0.000 0.450 148 R N 1.365 121.861 120.500 -0.006 0.000 2.583 148 R HA 0.297 4.637 4.340 0.001 0.000 0.274 148 R C 0.296 176.596 176.300 -0.000 0.000 0.998 148 R CA 1.103 57.211 56.100 0.013 0.000 1.081 148 R CB 0.139 30.468 30.300 0.048 0.000 0.940 148 R HN 0.247 nan 8.270 nan 0.000 0.413 149 G N 3.689 112.480 108.800 -0.015 0.000 2.408 149 G HA2 -0.120 3.840 3.960 0.001 0.000 0.682 149 G HA3 -0.120 3.840 3.960 0.001 0.000 0.682 149 G C -2.734 172.141 174.900 -0.040 0.000 1.303 149 G CA -1.071 44.010 45.100 -0.032 0.000 0.966 149 G HN 0.565 nan 8.290 nan 0.000 0.560 150 P HA 0.238 nan 4.420 nan 0.000 0.264 150 P C -0.016 177.275 177.300 -0.016 0.000 1.183 150 P CA -0.002 63.081 63.100 -0.028 0.000 0.763 150 P CB 0.413 32.103 31.700 -0.017 0.000 0.807 151 N N 1.972 120.657 118.700 -0.026 0.000 2.514 151 N HA 0.068 4.809 4.740 0.001 0.000 0.277 151 N C -0.657 174.894 175.510 0.069 0.000 1.126 151 N CA -0.109 52.950 53.050 0.014 0.000 0.978 151 N CB 0.374 38.846 38.487 -0.025 0.000 1.106 151 N HN 0.230 nan 8.380 nan 0.000 0.461 152 D N 2.037 122.539 120.400 0.171 0.000 2.396 152 D HA 0.044 4.685 4.640 0.001 0.000 0.225 152 D C 0.386 176.742 176.300 0.093 0.000 1.121 152 D CA -0.301 53.782 54.000 0.138 0.000 0.853 152 D CB 0.764 41.712 40.800 0.248 0.000 1.043 152 D HN 0.623 nan 8.370 nan 0.000 0.500 153 E N 3.717 123.905 120.200 -0.020 0.000 2.515 153 E HA -0.153 4.197 4.350 0.001 0.000 0.201 153 E C 1.161 177.675 176.600 -0.143 0.000 1.071 153 E CA 0.372 56.733 56.400 -0.064 0.000 0.880 153 E CB -0.251 29.409 29.700 -0.067 0.000 0.828 153 E HN 0.490 nan 8.360 nan 0.000 0.540 154 R N -0.603 119.737 120.500 -0.267 0.000 2.235 154 R HA 0.080 4.420 4.340 0.001 0.000 0.213 154 R C 1.198 177.282 176.300 -0.360 0.000 1.059 154 R CA 0.792 56.642 56.100 -0.417 0.000 0.997 154 R CB -0.128 29.669 30.300 -0.838 0.000 0.884 154 R HN 0.154 nan 8.270 nan 0.000 0.462 155 F N -0.992 118.910 119.950 -0.080 0.000 2.437 155 F HA 0.319 4.846 4.527 0.001 0.000 0.288 155 F C 1.363 176.911 175.800 -0.420 0.000 1.085 155 F CA 0.616 58.522 58.000 -0.156 0.000 1.430 155 F CB 0.446 39.419 39.000 -0.044 0.000 1.120 155 F HN 0.031 nan 8.300 nan 0.000 0.556 156 G N -1.032 107.580 108.800 -0.313 0.000 2.315 156 G HA2 0.157 4.117 3.960 0.001 0.000 0.294 156 G HA3 0.157 4.117 3.960 0.001 0.000 0.294 156 G C -1.954 172.763 174.900 -0.305 0.000 1.300 156 G CA -0.996 43.742 45.100 -0.603 0.000 0.843 156 G HN -0.206 nan 8.290 nan 0.000 0.527 157 D N -0.521 119.776 120.400 -0.171 0.000 2.354 157 D HA 0.334 4.975 4.640 0.001 0.000 0.247 157 D C 1.524 177.881 176.300 0.094 0.000 1.138 157 D CA -0.492 53.512 54.000 0.007 0.000 0.958 157 D CB 1.847 42.667 40.800 0.033 0.000 1.144 157 D HN 0.458 nan 8.370 nan 0.000 0.458 158 R N 0.516 120.964 120.500 -0.087 0.000 2.103 158 R HA -0.143 4.198 4.340 0.001 0.000 0.242 158 R C 0.178 176.199 176.300 -0.465 0.000 1.142 158 R CA 1.618 57.484 56.100 -0.390 0.000 0.960 158 R CB -0.169 29.665 30.300 -0.777 0.000 0.858 158 R HN 0.349 nan 8.270 nan 0.000 0.439 159 F N 1.889 121.895 119.950 0.093 0.000 2.523 159 F HA 0.425 4.953 4.527 0.001 0.000 0.322 159 F C -1.982 173.868 175.800 0.083 0.000 1.361 159 F CA -2.732 55.313 58.000 0.075 0.000 1.151 159 F CB 0.709 39.740 39.000 0.053 0.000 1.391 159 F HN 0.028 nan 8.300 nan 0.000 0.566 160 P HA 0.482 nan 4.420 nan 0.000 0.274 160 P C -0.585 176.805 177.300 0.150 0.000 1.246 160 P CA -0.344 62.861 63.100 0.175 0.000 0.795 160 P CB 1.547 33.364 31.700 0.195 0.000 1.006 161 A N 1.893 124.778 122.820 0.108 0.000 2.303 161 A HA 0.568 4.888 4.320 0.001 0.000 0.317 161 A C 0.736 178.363 177.584 0.072 0.000 1.149 161 A CA -0.540 51.550 52.037 0.088 0.000 0.822 161 A CB 0.541 19.582 19.000 0.068 0.000 1.131 161 A HN 0.510 nan 8.150 nan 0.000 0.493 162 M N 1.424 121.066 119.600 0.070 0.000 2.300 162 M HA 0.030 4.511 4.480 0.001 0.000 0.313 162 M C 1.597 177.907 176.300 0.016 0.000 0.988 162 M CA 0.701 56.027 55.300 0.043 0.000 1.012 162 M CB -0.516 32.134 32.600 0.084 0.000 1.586 162 M HN 0.867 nan 8.290 nan 0.000 0.562 163 S N 1.455 117.177 115.700 0.036 0.000 2.400 163 S HA -0.135 4.335 4.470 0.001 0.000 0.232 163 S C 0.938 175.560 174.600 0.036 0.000 1.025 163 S CA 1.624 59.844 58.200 0.035 0.000 0.993 163 S CB -0.642 62.582 63.200 0.040 0.000 0.808 163 S HN 0.560 nan 8.310 nan 0.000 0.478 164 D N 0.768 121.187 120.400 0.031 0.000 2.615 164 D HA 0.554 5.194 4.640 0.001 0.000 0.236 164 D C 1.151 177.460 176.300 0.014 0.000 1.233 164 D CA 0.201 54.224 54.000 0.038 0.000 0.829 164 D CB 0.047 40.867 40.800 0.034 0.000 1.024 164 D HN 0.331 nan 8.370 nan 0.000 0.490 165 A N -0.017 122.786 122.820 -0.028 0.000 1.902 165 A HA -0.138 4.183 4.320 0.001 0.000 0.217 165 A C 0.364 177.776 177.584 -0.287 0.000 1.181 165 A CA 0.730 52.648 52.037 -0.199 0.000 0.623 165 A CB -0.745 18.037 19.000 -0.364 0.000 0.818 165 A HN 0.334 nan 8.150 nan 0.000 0.443 166 Y N 0.816 121.126 120.300 0.016 0.000 2.518 166 Y HA 0.349 4.900 4.550 0.001 0.000 0.344 166 Y C -0.002 175.948 175.900 0.083 0.000 0.982 166 Y CA -1.467 56.662 58.100 0.048 0.000 1.234 166 Y CB -0.030 38.446 38.460 0.026 0.000 1.114 166 Y HN 0.253 nan 8.280 nan 0.000 0.515 167 D N 2.603 123.108 120.400 0.175 0.000 2.661 167 D HA -0.121 4.519 4.640 0.001 0.000 0.244 167 D C 1.478 177.874 176.300 0.160 0.000 1.196 167 D CA 0.652 54.738 54.000 0.143 0.000 0.881 167 D CB 0.658 41.538 40.800 0.133 0.000 1.141 167 D HN 0.563 nan 8.370 nan 0.000 0.530 168 R N 2.134 122.704 120.500 0.118 0.000 2.073 168 R HA -0.157 4.183 4.340 0.001 0.000 0.234 168 R C 1.737 178.090 176.300 0.088 0.000 1.134 168 R CA 1.806 57.969 56.100 0.105 0.000 0.952 168 R CB -0.146 30.201 30.300 0.078 0.000 0.850 168 R HN 0.523 nan 8.270 nan 0.000 0.433 169 T N 1.075 115.668 114.554 0.065 0.000 2.624 169 T HA -0.221 4.130 4.350 0.001 0.000 0.268 169 T C 1.738 176.455 174.700 0.030 0.000 1.041 169 T CA 1.627 63.752 62.100 0.041 0.000 1.159 169 T CB -0.131 68.753 68.868 0.026 0.000 0.863 169 T HN 0.155 nan 8.240 nan 0.000 0.434 170 M N 0.665 120.288 119.600 0.039 0.000 2.213 170 M HA 0.027 4.507 4.480 0.001 0.000 0.263 170 M C 2.240 178.533 176.300 -0.012 0.000 1.062 170 M CA 1.290 56.566 55.300 -0.040 0.000 1.105 170 M CB -0.935 31.665 32.600 -0.001 0.000 1.385 170 M HN 0.221 nan 8.290 nan 0.000 0.417 171 R N -0.652 119.941 120.500 0.155 0.000 2.073 171 R HA -0.121 4.219 4.340 0.001 0.000 0.229 171 R C 2.210 178.583 176.300 0.123 0.000 1.120 171 R CA 1.169 57.400 56.100 0.217 0.000 0.967 171 R CB -0.139 30.297 30.300 0.227 0.000 0.862 171 R HN 0.454 nan 8.270 nan 0.000 0.436 172 Q N 0.188 120.036 119.800 0.080 0.000 2.016 172 Q HA -0.070 4.270 4.340 0.001 0.000 0.200 172 Q C 1.826 177.852 176.000 0.044 0.000 0.978 172 Q CA 1.291 57.130 55.803 0.060 0.000 0.833 172 Q CB -0.005 28.761 28.738 0.047 0.000 0.895 172 Q HN 0.149 nan 8.270 nan 0.000 0.427 173 R N -0.169 120.336 120.500 0.007 0.000 2.397 173 R HA -0.060 4.281 4.340 0.001 0.000 0.213 173 R C 1.264 177.531 176.300 -0.055 0.000 1.102 173 R CA 0.823 56.906 56.100 -0.028 0.000 1.040 173 R CB -0.023 30.240 30.300 -0.062 0.000 0.844 173 R HN 0.217 nan 8.270 nan 0.000 0.478 174 A N -0.126 122.684 122.820 -0.017 0.000 2.127 174 A HA 0.130 4.451 4.320 0.001 0.000 0.204 174 A C 1.898 179.622 177.584 0.232 0.000 1.243 174 A CA -0.202 51.862 52.037 0.045 0.000 0.887 174 A CB 0.191 19.197 19.000 0.010 0.000 0.933 174 A HN 0.100 nan 8.150 nan 0.000 0.479 175 L N 0.275 121.597 121.223 0.165 0.000 1.994 175 L HA -0.177 4.164 4.340 0.001 0.000 0.208 175 L C 2.798 179.787 176.870 0.198 0.000 1.071 175 L CA 1.732 56.673 54.840 0.167 0.000 0.745 175 L CB -0.637 41.484 42.059 0.103 0.000 0.892 175 L HN 0.324 nan 8.230 nan 0.000 0.431 176 S N -0.508 115.272 115.700 0.132 0.000 2.380 176 S HA -0.283 4.187 4.470 0.001 0.000 0.229 176 S C 1.935 176.624 174.600 0.149 0.000 1.050 176 S CA 2.239 60.505 58.200 0.110 0.000 1.100 176 S CB -0.917 62.320 63.200 0.063 0.000 0.984 176 S HN 0.480 nan 8.310 nan 0.000 0.434 177 T N 0.651 115.311 114.554 0.177 0.000 2.946 177 T HA -0.124 4.226 4.350 0.001 0.000 0.271 177 T C 1.181 176.074 174.700 0.322 0.000 1.104 177 T CA 0.878 63.100 62.100 0.203 0.000 1.114 177 T CB -0.264 68.703 68.868 0.165 0.000 0.867 177 T HN 0.584 nan 8.240 nan 0.000 0.513 178 W N 1.964 123.355 121.300 0.152 0.000 2.494 178 W HA -0.070 4.590 4.660 0.000 0.000 0.286 178 W C 1.484 178.007 176.519 0.008 0.000 1.218 178 W CA 0.431 57.811 57.345 0.058 0.000 1.313 178 W CB 0.047 29.485 29.460 -0.037 0.000 1.105 178 W HN 0.080 nan 8.180 nan 0.000 0.561 179 K N 1.060 121.520 120.400 0.099 0.000 2.001 179 K HA -0.217 4.104 4.320 0.001 0.000 0.214 179 K C 1.410 177.965 176.600 -0.075 0.000 1.050 179 K CA 1.654 57.938 56.287 -0.005 0.000 0.934 179 K CB -1.341 31.187 32.500 0.048 0.000 0.718 179 K HN 0.392 nan 8.250 nan 0.000 0.443 180 Q N 0.555 120.340 119.800 -0.026 0.000 2.336 180 Q HA 0.158 4.498 4.340 0.001 0.000 0.231 180 Q C 0.873 176.830 176.000 -0.072 0.000 0.900 180 Q CA 0.216 55.997 55.803 -0.037 0.000 0.966 180 Q CB -0.282 28.457 28.738 0.000 0.000 1.219 180 Q HN 0.314 nan 8.270 nan 0.000 0.412 181 M N -1.475 118.024 119.600 -0.169 0.000 2.193 181 M HA 0.200 4.680 4.480 0.001 0.000 0.365 181 M C 0.561 176.693 176.300 -0.279 0.000 0.877 181 M CA -0.042 55.123 55.300 -0.224 0.000 1.077 181 M CB 1.099 33.509 32.600 -0.317 0.000 1.967 181 M HN 0.319 nan 8.290 nan 0.000 0.668 182 G N 3.419 112.058 108.800 -0.268 0.000 2.274 182 G HA2 -0.174 3.786 3.960 0.001 0.000 0.251 182 G HA3 -0.174 3.786 3.960 0.001 0.000 0.251 182 G C -0.566 174.147 174.900 -0.312 0.000 0.836 182 G CA 0.208 45.167 45.100 -0.235 0.000 1.246 182 G HN 0.453 nan 8.290 nan 0.000 0.355 183 E N 0.913 120.843 120.200 -0.449 0.000 2.191 183 E HA 0.334 4.684 4.350 0.001 0.000 0.274 183 E C 1.187 177.689 176.600 -0.163 0.000 0.948 183 E CA -0.733 55.410 56.400 -0.429 0.000 0.802 183 E CB 1.363 30.508 29.700 -0.924 0.000 1.137 183 E HN 0.536 nan 8.360 nan 0.000 0.397 184 Q N 1.105 120.856 119.800 -0.082 0.000 1.994 184 Q HA -0.010 4.330 4.340 0.001 0.000 0.198 184 Q C 0.367 176.397 176.000 0.051 0.000 0.976 184 Q CA 1.085 56.881 55.803 -0.012 0.000 0.828 184 Q CB 0.039 28.770 28.738 -0.012 0.000 0.894 184 Q HN 0.158 nan 8.270 nan 0.000 0.432 185 R N 1.996 122.550 120.500 0.090 0.000 2.442 185 R HA 0.115 4.455 4.340 0.001 0.000 0.291 185 R C -0.196 176.272 176.300 0.280 0.000 1.069 185 R CA 0.038 56.220 56.100 0.136 0.000 1.022 185 R CB 0.315 30.681 30.300 0.109 0.000 0.976 185 R HN 0.341 nan 8.270 nan 0.000 0.443 186 E N 1.425 121.736 120.200 0.184 0.000 2.373 186 E HA 0.036 4.387 4.350 0.001 0.000 0.263 186 E C -0.443 176.088 176.600 -0.114 0.000 1.073 186 E CA -0.690 55.831 56.400 0.201 0.000 0.894 186 E CB 0.767 30.520 29.700 0.090 0.000 1.008 186 E HN 0.168 nan 8.360 nan 0.000 0.420 187 L N 4.046 124.960 121.223 -0.514 0.000 2.462 187 L HA 0.010 4.350 4.340 0.001 0.000 0.272 187 L C -0.346 176.232 176.870 -0.488 0.000 1.166 187 L CA 0.576 54.821 54.840 -0.991 0.000 0.880 187 L CB 0.628 41.971 42.059 -1.194 0.000 1.142 187 L HN 0.461 nan 8.230 nan 0.000 0.473 188 Q N 4.222 123.729 119.800 -0.490 0.000 2.221 188 Q HA 0.389 4.729 4.340 0.001 0.000 0.242 188 Q C -0.685 175.171 176.000 -0.239 0.000 0.940 188 Q CA -0.351 55.249 55.803 -0.338 0.000 0.896 188 Q CB 1.789 30.163 28.738 -0.607 0.000 1.226 188 Q HN 0.652 nan 8.270 nan 0.000 0.463 189 E N -1.107 119.044 120.200 -0.081 0.000 2.393 189 E HA 0.708 5.059 4.350 0.001 0.000 0.273 189 E C -1.046 175.596 176.600 0.070 0.000 0.918 189 E CA -0.617 55.769 56.400 -0.023 0.000 0.773 189 E CB 2.111 31.809 29.700 -0.003 0.000 1.275 189 E HN 0.751 nan 8.360 nan 0.000 0.451 190 G N 0.429 109.257 108.800 0.047 0.000 2.324 190 G HA2 0.128 4.089 3.960 0.001 0.000 0.293 190 G HA3 0.128 4.089 3.960 0.001 0.000 0.293 190 G C -1.325 173.601 174.900 0.043 0.000 1.297 190 G CA -0.762 44.394 45.100 0.094 0.000 0.853 190 G HN 0.369 nan 8.290 nan 0.000 0.535 191 T N 0.780 115.373 114.554 0.065 0.000 2.771 191 T HA 0.477 4.828 4.350 0.001 0.000 0.291 191 T C -0.821 173.949 174.700 0.118 0.000 0.954 191 T CA 0.134 62.269 62.100 0.058 0.000 1.045 191 T CB 0.905 69.800 68.868 0.045 0.000 0.917 191 T HN 0.535 nan 8.240 nan 0.000 0.484 192 Y N 4.007 124.300 120.300 -0.011 0.000 2.320 192 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 192 Y C -0.379 175.551 175.900 0.049 0.000 1.055 192 Y CA -0.777 57.336 58.100 0.021 0.000 1.143 192 Y CB 0.848 39.306 38.460 -0.003 0.000 1.193 192 Y HN 0.412 nan 8.280 nan 0.000 0.477 193 V N 9.248 128.906 119.914 -0.426 0.000 2.398 193 V HA 0.357 4.477 4.120 0.001 0.000 0.286 193 V C -0.436 175.290 176.094 -0.614 0.000 1.026 193 V CA -0.813 61.281 62.300 -0.343 0.000 0.868 193 V CB 1.104 32.813 31.823 -0.191 0.000 0.982 193 V HN 0.975 nan 8.190 nan 0.000 0.443 194 M N 8.461 127.875 119.600 -0.311 0.000 2.216 194 M HA 0.655 5.136 4.480 0.001 0.000 0.356 194 M C -0.834 175.387 176.300 -0.131 0.000 1.205 194 M CA -0.206 54.989 55.300 -0.175 0.000 1.122 194 M CB 1.279 33.887 32.600 0.012 0.000 1.571 194 M HN 0.681 nan 8.290 nan 0.000 0.464 195 V N 2.265 122.128 119.914 -0.085 0.000 3.102 195 V HA 0.868 4.988 4.120 0.001 0.000 0.312 195 V C 0.104 176.201 176.094 0.006 0.000 1.135 195 V CA -0.150 62.123 62.300 -0.044 0.000 1.022 195 V CB 1.230 33.026 31.823 -0.044 0.000 1.056 195 V HN 0.957 nan 8.190 nan 0.000 0.436 196 A N 0.796 123.626 122.820 0.016 0.000 2.081 196 A HA 0.627 4.948 4.320 0.001 0.000 0.214 196 A C 1.771 179.405 177.584 0.084 0.000 1.158 196 A CA 1.180 53.253 52.037 0.060 0.000 0.724 196 A CB -1.077 17.950 19.000 0.044 0.000 0.826 196 A HN 2.811 nan 8.150 nan 0.000 0.463 197 G N 0.235 109.030 108.800 -0.008 0.000 2.578 197 G HA2 -0.270 3.691 3.960 0.001 0.000 0.275 197 G HA3 -0.270 3.691 3.960 0.001 0.000 0.275 197 G C -0.978 173.866 174.900 -0.095 0.000 1.271 197 G CA 0.263 45.291 45.100 -0.120 0.000 0.941 197 G HN 0.421 nan 8.290 nan 0.000 0.564 198 P HA 0.189 nan 4.420 nan 0.000 0.255 198 P C 0.877 177.837 177.300 -0.567 0.000 1.248 198 P CA 0.971 63.728 63.100 -0.572 0.000 0.807 198 P CB -0.050 31.272 31.700 -0.630 0.000 1.150 199 S N -0.318 115.172 115.700 -0.350 0.000 2.632 199 S HA 0.409 4.880 4.470 0.001 0.000 0.267 199 S C -0.021 174.412 174.600 -0.278 0.000 1.276 199 S CA -0.497 57.514 58.200 -0.316 0.000 0.998 199 S CB 0.155 63.272 63.200 -0.139 0.000 0.953 199 S HN -0.156 nan 8.310 nan 0.000 0.547 200 F N 0.626 120.529 119.950 -0.078 0.000 2.380 200 F HA 0.483 5.011 4.527 0.001 0.000 0.321 200 F C 0.870 176.644 175.800 -0.043 0.000 1.103 200 F CA -1.162 56.802 58.000 -0.061 0.000 1.067 200 F CB 0.387 39.361 39.000 -0.044 0.000 1.265 200 F HN 0.518 nan 8.300 nan 0.000 0.517 201 E N 0.006 120.331 120.200 0.208 0.000 2.373 201 E HA 0.224 4.575 4.350 0.001 0.000 0.267 201 E C 0.106 176.743 176.600 0.062 0.000 1.032 201 E CA -0.226 56.225 56.400 0.087 0.000 0.889 201 E CB 0.278 30.004 29.700 0.044 0.000 0.984 201 E HN 0.585 nan 8.360 nan 0.000 0.425 202 T N -1.359 113.223 114.554 0.047 0.000 2.726 202 T HA 0.055 4.405 4.350 0.001 0.000 0.294 202 T C 1.322 176.023 174.700 0.002 0.000 1.013 202 T CA -0.721 61.406 62.100 0.044 0.000 0.996 202 T CB 0.570 69.477 68.868 0.064 0.000 1.016 202 T HN 0.141 nan 8.240 nan 0.000 0.529 203 V N 1.585 121.484 119.914 -0.025 0.000 2.295 203 V HA -0.127 3.994 4.120 0.001 0.000 0.246 203 V C 3.127 179.170 176.094 -0.085 0.000 1.049 203 V CA 2.309 64.518 62.300 -0.151 0.000 1.024 203 V CB -1.686 29.836 31.823 -0.502 0.000 0.648 203 V HN 1.080 nan 8.190 nan 0.000 0.447 204 A N -0.437 122.399 122.820 0.027 0.000 1.933 204 A HA -0.251 4.069 4.320 0.001 0.000 0.218 204 A C 2.148 179.743 177.584 0.018 0.000 1.175 204 A CA 1.946 54.014 52.037 0.051 0.000 0.628 204 A CB -0.449 18.616 19.000 0.109 0.000 0.814 204 A HN 0.644 nan 8.150 nan 0.000 0.444 205 E N -1.066 119.143 120.200 0.016 0.000 2.072 205 E HA -0.166 4.184 4.350 0.001 0.000 0.191 205 E C 2.060 178.653 176.600 -0.012 0.000 0.985 205 E CA 0.995 57.400 56.400 0.008 0.000 0.801 205 E CB -0.442 29.267 29.700 0.015 0.000 0.750 205 E HN 0.704 nan 8.360 nan 0.000 0.452 206 C N 1.360 120.643 119.300 -0.028 0.000 2.393 206 C HA -0.171 4.289 4.460 0.001 0.000 0.276 206 C C 2.579 177.538 174.990 -0.050 0.000 1.215 206 C CA 0.941 59.930 59.018 -0.048 0.000 1.743 206 C CB -0.744 26.953 27.740 -0.072 0.000 2.044 206 C HN 0.336 nan 8.230 nan 0.000 0.464 207 R N 0.438 120.908 120.500 -0.051 0.000 2.091 207 R HA -0.090 4.251 4.340 0.001 0.000 0.238 207 R C 2.171 178.456 176.300 -0.024 0.000 1.136 207 R CA 1.611 57.686 56.100 -0.042 0.000 0.959 207 R CB -1.359 28.919 30.300 -0.036 0.000 0.856 207 R HN 0.566 nan 8.270 nan 0.000 0.437 208 V N 1.812 121.719 119.914 -0.011 0.000 2.255 208 V HA -0.239 3.882 4.120 0.001 0.000 0.247 208 V C 2.511 178.601 176.094 -0.006 0.000 1.051 208 V CA 1.734 64.034 62.300 -0.000 0.000 1.018 208 V CB -0.505 31.324 31.823 0.010 0.000 0.641 208 V HN 0.231 nan 8.190 nan 0.000 0.445 209 L N -0.763 120.449 121.223 -0.018 0.000 2.141 209 L HA -0.207 4.133 4.340 0.001 0.000 0.209 209 L C 2.599 179.449 176.870 -0.034 0.000 1.094 209 L CA 1.398 56.222 54.840 -0.027 0.000 0.763 209 L CB -0.625 41.408 42.059 -0.042 0.000 0.908 209 L HN 0.396 nan 8.230 nan 0.000 0.437 210 Q N 0.166 119.941 119.800 -0.042 0.000 2.083 210 Q HA -0.177 4.163 4.340 0.001 0.000 0.198 210 Q C 2.187 178.165 176.000 -0.037 0.000 0.969 210 Q CA 1.265 57.036 55.803 -0.053 0.000 0.838 210 Q CB 0.009 28.708 28.738 -0.066 0.000 0.900 210 Q HN 0.377 nan 8.270 nan 0.000 0.436 211 K N 0.434 120.820 120.400 -0.023 0.000 2.209 211 K HA -0.098 4.222 4.320 0.001 0.000 0.204 211 K C 1.776 178.376 176.600 0.000 0.000 1.048 211 K CA 0.820 57.100 56.287 -0.011 0.000 0.940 211 K CB 0.008 32.506 32.500 -0.003 0.000 0.729 211 K HN 0.209 nan 8.250 nan 0.000 0.451 212 L N -0.730 120.497 121.223 0.006 0.000 2.478 212 L HA 0.016 4.356 4.340 0.001 0.000 0.223 212 L C 1.173 178.055 176.870 0.020 0.000 1.140 212 L CA 0.675 55.531 54.840 0.026 0.000 0.842 212 L CB -0.080 42.002 42.059 0.039 0.000 0.953 212 L HN 0.464 nan 8.230 nan 0.000 0.452 213 G N -0.212 108.587 108.800 -0.001 0.000 2.138 213 G HA2 -0.173 3.787 3.960 0.001 0.000 0.193 213 G HA3 -0.173 3.787 3.960 0.001 0.000 0.193 213 G C 0.256 175.150 174.900 -0.011 0.000 0.998 213 G CA -0.122 44.974 45.100 -0.006 0.000 0.668 213 G HN 0.455 nan 8.290 nan 0.000 0.516 214 A N -0.284 122.523 122.820 -0.021 0.000 2.322 214 A HA 0.671 4.992 4.320 0.001 0.000 0.269 214 A C 0.954 178.512 177.584 -0.043 0.000 1.094 214 A CA 0.522 52.545 52.037 -0.024 0.000 0.807 214 A CB 0.540 19.512 19.000 -0.047 0.000 1.047 214 A HN 0.149 nan 8.150 nan 0.000 0.487 215 D N -0.190 120.209 120.400 -0.002 0.000 2.422 215 D HA 0.347 4.987 4.640 0.001 0.000 0.218 215 D C 0.451 176.807 176.300 0.093 0.000 1.047 215 D CA 1.283 55.276 54.000 -0.012 0.000 0.885 215 D CB 0.636 41.500 40.800 0.107 0.000 1.035 215 D HN 0.668 nan 8.370 nan 0.000 0.502 216 A N 0.584 123.470 122.820 0.110 0.000 2.539 216 A HA 0.584 4.904 4.320 0.001 0.000 0.296 216 A C -1.477 176.048 177.584 -0.098 0.000 1.073 216 A CA -0.613 51.485 52.037 0.102 0.000 0.700 216 A CB 2.495 21.642 19.000 0.244 0.000 1.296 216 A HN -0.067 nan 8.150 nan 0.000 0.405 217 V N 1.242 121.089 119.914 -0.112 0.000 2.531 217 V HA 0.845 4.966 4.120 0.001 0.000 0.301 217 V C 0.175 176.167 176.094 -0.170 0.000 1.034 217 V CA 0.718 62.858 62.300 -0.265 0.000 0.865 217 V CB 1.291 33.034 31.823 -0.133 0.000 0.995 217 V HN 1.693 nan 8.190 nan 0.000 0.424 218 G N 4.728 113.328 108.800 -0.334 0.000 3.015 218 G HA2 0.567 4.527 3.960 0.001 0.000 0.281 218 G HA3 0.567 4.527 3.960 0.001 0.000 0.281 218 G C -0.339 174.629 174.900 0.112 0.000 1.386 218 G CA -0.760 44.410 45.100 0.117 0.000 0.959 218 G HN 0.690 nan 8.290 nan 0.000 0.522 219 M N 0.912 120.635 119.600 0.206 0.000 2.589 219 M HA 0.280 4.761 4.480 0.001 0.000 0.344 219 M C 0.285 176.750 176.300 0.274 0.000 1.168 219 M CA -0.251 55.166 55.300 0.195 0.000 0.956 219 M CB 0.518 33.219 32.600 0.167 0.000 1.370 219 M HN 0.488 nan 8.290 nan 0.000 0.518 220 S N -2.284 113.606 115.700 0.316 0.000 2.840 220 S HA 0.742 5.213 4.470 0.001 0.000 0.307 220 S C 0.424 175.118 174.600 0.158 0.000 1.180 220 S CA 0.049 58.401 58.200 0.254 0.000 0.846 220 S CB 2.322 65.686 63.200 0.274 0.000 1.233 220 S HN 0.222 nan 8.310 nan 0.000 0.548 221 T N -0.437 114.141 114.554 0.040 0.000 12.845 221 T HA -0.246 4.104 4.350 0.001 0.000 0.408 221 T C 1.273 175.946 174.700 -0.044 0.000 1.522 221 T CA 1.186 63.248 62.100 -0.063 0.000 2.486 221 T CB -1.973 66.742 68.868 -0.254 0.000 2.712 221 T HN 0.788 nan 8.240 nan 0.000 0.626 222 V N 3.018 122.925 119.914 -0.011 0.000 2.282 222 V HA -0.156 3.965 4.120 0.001 0.000 0.249 222 V C -0.384 175.647 176.094 -0.104 0.000 1.057 222 V CA 2.814 65.049 62.300 -0.109 0.000 1.032 222 V CB -1.516 30.168 31.823 -0.233 0.000 0.645 222 V HN 0.437 nan 8.190 nan 0.000 0.447 223 P HA -0.118 nan 4.420 nan 0.000 0.217 223 P C 1.463 178.727 177.300 -0.059 0.000 1.150 223 P CA 1.266 64.329 63.100 -0.061 0.000 0.832 223 P CB -0.001 31.672 31.700 -0.046 0.000 0.787 224 E N -0.709 119.457 120.200 -0.057 0.000 2.106 224 E HA -0.103 4.247 4.350 0.001 0.000 0.192 224 E C 2.006 178.574 176.600 -0.054 0.000 0.984 224 E CA 0.766 57.129 56.400 -0.063 0.000 0.806 224 E CB -1.203 28.463 29.700 -0.056 0.000 0.750 224 E HN 0.004 nan 8.360 nan 0.000 0.458 225 V N 0.981 120.867 119.914 -0.046 0.000 2.287 225 V HA -0.275 3.846 4.120 0.001 0.000 0.248 225 V C 2.147 178.221 176.094 -0.034 0.000 1.053 225 V CA 1.705 63.972 62.300 -0.055 0.000 1.027 225 V CB -0.430 31.377 31.823 -0.026 0.000 0.646 225 V HN 0.274 nan 8.190 nan 0.000 0.447 226 I N -0.424 120.141 120.570 -0.008 0.000 2.226 226 I HA -0.200 3.970 4.170 0.001 0.000 0.245 226 I C 2.340 178.450 176.117 -0.013 0.000 1.100 226 I CA 1.215 62.523 61.300 0.014 0.000 1.374 226 I CB -0.383 37.622 38.000 0.009 0.000 1.057 226 I HN 0.151 nan 8.210 nan 0.000 0.413 227 V N 0.995 120.877 119.914 -0.054 0.000 2.358 227 V HA -0.279 3.842 4.120 0.001 0.000 0.246 227 V C 2.737 178.791 176.094 -0.065 0.000 1.047 227 V CA 1.824 64.072 62.300 -0.086 0.000 1.035 227 V CB -1.122 30.611 31.823 -0.149 0.000 0.658 227 V HN 0.483 nan 8.190 nan 0.000 0.452 228 A N 0.506 123.288 122.820 -0.062 0.000 1.859 228 A HA -0.275 4.045 4.320 0.001 0.000 0.218 228 A C 2.350 179.909 177.584 -0.043 0.000 1.209 228 A CA 2.142 54.150 52.037 -0.047 0.000 0.639 228 A CB -0.600 18.378 19.000 -0.036 0.000 0.835 228 A HN 0.411 nan 8.150 nan 0.000 0.450 229 R N -0.855 119.624 120.500 -0.034 0.000 2.103 229 R HA -0.171 4.169 4.340 0.001 0.000 0.242 229 R C 2.140 178.447 176.300 0.011 0.000 1.142 229 R CA 1.652 57.740 56.100 -0.020 0.000 0.960 229 R CB -1.471 28.818 30.300 -0.019 0.000 0.858 229 R HN 0.874 nan 8.270 nan 0.000 0.439 230 H N -0.543 118.483 119.070 -0.073 0.000 2.460 230 H HA -0.129 4.427 4.556 0.000 0.000 0.297 230 H C 1.384 176.656 175.328 -0.095 0.000 1.103 230 H CA 1.571 57.577 56.048 -0.071 0.000 1.292 230 H CB 0.275 29.985 29.762 -0.088 0.000 1.376 230 H HN 0.165 nan 8.280 nan 0.000 0.531 231 C N -0.743 118.466 119.300 -0.151 0.000 2.590 231 C HA 0.249 4.710 4.460 0.001 0.000 0.272 231 C C 1.896 176.718 174.990 -0.280 0.000 1.338 231 C CA 0.895 59.715 59.018 -0.329 0.000 1.746 231 C CB 0.045 27.573 27.740 -0.353 0.000 2.020 231 C HN 0.893 nan 8.230 nan 0.000 0.531 232 G N 0.014 108.737 108.800 -0.128 0.000 2.192 232 G HA2 -0.130 3.831 3.960 0.001 0.000 0.193 232 G HA3 -0.130 3.831 3.960 0.001 0.000 0.193 232 G C 0.055 174.952 174.900 -0.005 0.000 0.999 232 G CA -0.222 44.847 45.100 -0.051 0.000 0.659 232 G HN 0.423 nan 8.290 nan 0.000 0.503 233 L N 0.654 121.873 121.223 -0.006 0.000 2.473 233 L HA 0.473 4.813 4.340 0.001 0.000 0.268 233 L C 1.261 178.139 176.870 0.013 0.000 1.215 233 L CA -0.593 54.265 54.840 0.029 0.000 0.823 233 L CB 0.443 42.528 42.059 0.044 0.000 1.099 233 L HN 0.318 nan 8.230 nan 0.000 0.483 234 R N 0.966 121.483 120.500 0.028 0.000 2.404 234 R HA 0.606 4.947 4.340 0.001 0.000 0.291 234 R C -1.455 174.867 176.300 0.036 0.000 1.025 234 R CA -0.478 55.640 56.100 0.030 0.000 0.991 234 R CB 1.352 31.676 30.300 0.041 0.000 1.053 234 R HN 0.445 nan 8.270 nan 0.000 0.479 235 V N 5.110 125.043 119.914 0.031 0.000 2.656 235 V HA 0.542 4.662 4.120 0.001 0.000 0.307 235 V C -1.105 175.086 176.094 0.162 0.000 1.051 235 V CA -0.705 61.611 62.300 0.027 0.000 0.893 235 V CB 1.550 33.282 31.823 -0.152 0.000 0.999 235 V HN 0.748 nan 8.190 nan 0.000 0.426 236 F N 2.675 122.656 119.950 0.052 0.000 2.591 236 F HA 0.932 5.459 4.527 0.000 0.000 0.309 236 F C -0.007 175.880 175.800 0.146 0.000 1.098 236 F CA -0.152 57.931 58.000 0.138 0.000 0.937 236 F CB 2.199 41.258 39.000 0.099 0.000 1.250 236 F HN 0.720 nan 8.300 nan 0.000 0.447 237 G N 3.256 111.575 108.800 -0.801 0.000 2.660 237 G HA2 0.702 4.662 3.960 0.001 0.000 0.290 237 G HA3 0.702 4.662 3.960 0.001 0.000 0.290 237 G C -2.094 172.427 174.900 -0.632 0.000 1.432 237 G CA -0.465 44.233 45.100 -0.670 0.000 0.807 237 G HN 1.173 nan 8.290 nan 0.000 0.485 238 F N -1.918 117.782 119.950 -0.417 0.000 2.773 238 F HA 0.830 5.357 4.527 0.000 0.000 0.314 238 F C -0.816 174.879 175.800 -0.175 0.000 1.160 238 F CA -1.261 56.569 58.000 -0.284 0.000 0.920 238 F CB 1.344 40.225 39.000 -0.199 0.000 1.323 238 F HN 0.501 nan 8.300 nan 0.000 0.457 239 S N 1.644 117.469 115.700 0.209 0.000 2.532 239 S HA 0.619 5.089 4.470 0.001 0.000 0.299 239 S C -1.535 173.165 174.600 0.167 0.000 1.105 239 S CA -0.588 57.688 58.200 0.126 0.000 1.018 239 S CB 1.713 64.979 63.200 0.110 0.000 1.021 239 S HN 0.792 nan 8.310 nan 0.000 0.483 240 L N 4.894 126.210 121.223 0.155 0.000 2.278 240 L HA 0.454 4.795 4.340 0.001 0.000 0.287 240 L C -0.725 176.181 176.870 0.060 0.000 1.072 240 L CA -0.298 54.601 54.840 0.098 0.000 0.819 240 L CB -0.042 42.092 42.059 0.125 0.000 1.176 240 L HN 0.483 nan 8.230 nan 0.000 0.435 241 I N 5.641 126.216 120.570 0.008 0.000 2.483 241 I HA 0.043 4.213 4.170 0.001 0.000 0.291 241 I C 1.459 177.594 176.117 0.029 0.000 1.112 241 I CA 0.397 61.715 61.300 0.030 0.000 1.350 241 I CB -0.134 37.870 38.000 0.007 0.000 1.419 241 I HN 0.806 nan 8.210 nan 0.000 0.523 242 T N 2.129 116.706 114.554 0.038 0.000 3.040 242 T HA 0.154 4.505 4.350 0.001 0.000 0.250 242 T C 0.473 175.169 174.700 -0.006 0.000 1.058 242 T CA -0.275 61.836 62.100 0.019 0.000 0.988 242 T CB 0.012 68.898 68.868 0.030 0.000 0.993 242 T HN 0.673 nan 8.240 nan 0.000 0.519 243 N N -0.075 118.621 118.700 -0.008 0.000 2.935 243 N HA 0.174 4.914 4.740 0.001 0.000 0.248 243 N C -2.049 173.445 175.510 -0.027 0.000 1.276 243 N CA -0.791 52.233 53.050 -0.043 0.000 0.906 243 N CB 1.432 39.853 38.487 -0.111 0.000 1.564 243 N HN 0.017 nan 8.380 nan 0.000 0.500 244 K N 1.183 121.561 120.400 -0.037 0.000 2.253 244 K HA 0.257 4.577 4.320 0.001 0.000 0.277 244 K C 0.114 176.675 176.600 -0.066 0.000 1.053 244 K CA -0.730 55.542 56.287 -0.027 0.000 0.892 244 K CB 1.933 34.420 32.500 -0.021 0.000 1.102 244 K HN 0.476 nan 8.250 nan 0.000 0.469 245 V N 4.375 124.248 119.914 -0.069 0.000 2.715 245 V HA 0.119 4.239 4.120 0.001 0.000 0.299 245 V C 0.232 176.268 176.094 -0.097 0.000 1.054 245 V CA -0.541 61.700 62.300 -0.099 0.000 1.077 245 V CB 0.326 32.098 31.823 -0.086 0.000 0.972 245 V HN 0.489 nan 8.190 nan 0.000 0.484 246 I N 7.521 128.026 120.570 -0.109 0.000 2.533 246 I HA 0.128 4.299 4.170 0.001 0.000 0.284 246 I C 0.898 176.936 176.117 -0.132 0.000 1.109 246 I CA 0.457 61.692 61.300 -0.109 0.000 1.412 246 I CB 0.818 38.757 38.000 -0.101 0.000 1.396 246 I HN 0.950 nan 8.210 nan 0.000 0.543 247 M N 3.079 122.592 119.600 -0.144 0.000 2.300 247 M HA 0.343 4.824 4.480 0.001 0.000 0.313 247 M C -0.941 175.212 176.300 -0.246 0.000 0.988 247 M CA -0.433 54.761 55.300 -0.178 0.000 1.012 247 M CB 0.247 32.769 32.600 -0.130 0.000 1.586 247 M HN 0.474 nan 8.290 nan 0.000 0.562 248 D N -0.987 119.259 120.400 -0.257 0.000 2.581 248 D HA 0.293 4.934 4.640 0.001 0.000 0.232 248 D C -0.327 175.783 176.300 -0.316 0.000 1.143 248 D CA -0.791 53.034 54.000 -0.293 0.000 0.881 248 D CB 0.628 41.355 40.800 -0.122 0.000 1.500 248 D HN 0.109 nan 8.370 nan 0.000 0.458 249 Y N -0.474 119.820 120.300 -0.010 0.000 2.561 249 Y HA 0.044 4.594 4.550 0.000 0.000 0.291 249 Y C 1.832 177.728 175.900 -0.008 0.000 1.141 249 Y CA 0.168 58.263 58.100 -0.008 0.000 1.303 249 Y CB 0.040 38.496 38.460 -0.006 0.000 1.015 249 Y HN 0.379 nan 8.280 nan 0.000 0.547 250 E N 0.662 120.912 120.200 0.083 0.000 2.031 250 E HA -0.137 4.214 4.350 0.001 0.000 0.193 250 E C 1.135 177.752 176.600 0.027 0.000 0.994 250 E CA 0.743 57.172 56.400 0.049 0.000 0.800 250 E CB -0.531 29.183 29.700 0.025 0.000 0.752 250 E HN 0.123 nan 8.360 nan 0.000 0.447 251 S N 0.136 115.836 115.700 0.000 0.000 2.558 251 S HA -0.048 4.423 4.470 0.001 0.000 0.293 251 S C 0.994 175.596 174.600 0.003 0.000 1.292 251 S CA -0.194 58.001 58.200 -0.009 0.000 1.063 251 S CB 0.184 63.365 63.200 -0.032 0.000 0.831 251 S HN 0.254 nan 8.310 nan 0.000 0.499 252 L N 3.212 124.437 121.223 0.002 0.000 2.592 252 L HA 0.229 4.569 4.340 0.001 0.000 0.227 252 L C 1.090 177.960 176.870 -0.001 0.000 1.127 252 L CA 0.296 55.141 54.840 0.007 0.000 0.884 252 L CB -0.208 41.857 42.059 0.009 0.000 1.065 252 L HN 0.738 nan 8.230 nan 0.000 0.457 253 E N 1.008 121.201 120.200 -0.012 0.000 2.371 253 E HA 0.254 4.605 4.350 0.001 0.000 0.257 253 E C -0.495 176.087 176.600 -0.030 0.000 1.134 253 E CA -0.009 56.378 56.400 -0.022 0.000 0.919 253 E CB 1.109 30.790 29.700 -0.032 0.000 1.025 253 E HN 0.057 nan 8.360 nan 0.000 0.438 254 K N 0.173 120.549 120.400 -0.039 0.000 2.525 254 K HA 0.389 4.709 4.320 0.001 0.000 0.254 254 K C -1.226 175.313 176.600 -0.102 0.000 0.934 254 K CA -0.616 55.643 56.287 -0.048 0.000 0.802 254 K CB 2.144 34.642 32.500 -0.003 0.000 1.295 254 K HN 0.562 nan 8.250 nan 0.000 0.433 255 A N 2.620 125.316 122.820 -0.208 0.000 2.511 255 A HA 0.285 4.605 4.320 0.001 0.000 0.242 255 A C -0.258 177.136 177.584 -0.316 0.000 1.069 255 A CA 0.302 52.058 52.037 -0.467 0.000 0.763 255 A CB -0.465 17.959 19.000 -0.961 0.000 1.001 255 A HN 0.887 nan 8.150 nan 0.000 0.498 256 N N -0.334 118.253 118.700 -0.188 0.000 2.823 256 N HA 0.363 5.103 4.740 0.001 0.000 0.251 256 N C -0.320 175.376 175.510 0.310 0.000 1.392 256 N CA -0.728 52.442 53.050 0.199 0.000 0.864 256 N CB 0.272 38.837 38.487 0.130 0.000 1.481 256 N HN 0.190 nan 8.380 nan 0.000 0.508 257 F N 0.799 120.872 119.950 0.206 0.000 2.367 257 F HA 0.159 4.686 4.527 0.000 0.000 0.298 257 F C 1.695 177.547 175.800 0.087 0.000 1.094 257 F CA 1.062 59.158 58.000 0.160 0.000 1.409 257 F CB -0.113 38.960 39.000 0.121 0.000 1.064 257 F HN 0.516 nan 8.300 nan 0.000 0.528 258 E N 0.459 120.708 120.200 0.080 0.000 2.038 258 E HA -0.242 4.108 4.350 0.001 0.000 0.195 258 E C 2.137 178.690 176.600 -0.078 0.000 1.000 258 E CA 1.372 57.750 56.400 -0.035 0.000 0.803 258 E CB -0.891 28.818 29.700 0.014 0.000 0.750 258 E HN 0.446 nan 8.360 nan 0.000 0.448 259 E N 0.487 120.667 120.200 -0.033 0.000 2.108 259 E HA -0.184 4.166 4.350 0.001 0.000 0.203 259 E C 2.192 178.751 176.600 -0.067 0.000 1.022 259 E CA 1.670 58.043 56.400 -0.045 0.000 0.823 259 E CB -0.052 29.622 29.700 -0.045 0.000 0.744 259 E HN 0.093 nan 8.360 nan 0.000 0.456 260 V N 1.251 121.117 119.914 -0.080 0.000 2.307 260 V HA -0.256 3.865 4.120 0.001 0.000 0.245 260 V C 2.515 178.490 176.094 -0.197 0.000 1.045 260 V CA 1.431 63.676 62.300 -0.092 0.000 1.024 260 V CB -0.501 31.341 31.823 0.030 0.000 0.651 260 V HN 0.221 nan 8.190 nan 0.000 0.449 261 L N 0.069 121.063 121.223 -0.381 0.000 1.994 261 L HA -0.132 4.208 4.340 0.001 0.000 0.208 261 L C 2.842 179.625 176.870 -0.145 0.000 1.071 261 L CA 1.538 56.194 54.840 -0.306 0.000 0.745 261 L CB -1.089 40.737 42.059 -0.389 0.000 0.892 261 L HN 0.343 nan 8.230 nan 0.000 0.431 262 A N 0.639 123.389 122.820 -0.117 0.000 1.893 262 A HA -0.398 3.922 4.320 0.001 0.000 0.222 262 A C 2.496 180.054 177.584 -0.043 0.000 1.309 262 A CA 2.982 54.982 52.037 -0.062 0.000 0.681 262 A CB -1.263 17.708 19.000 -0.048 0.000 0.842 262 A HN 0.473 nan 8.150 nan 0.000 0.468 263 A N -1.184 121.611 122.820 -0.041 0.000 1.978 263 A HA 0.118 4.438 4.320 0.001 0.000 0.220 263 A C 2.469 180.050 177.584 -0.005 0.000 1.170 263 A CA 2.173 54.200 52.037 -0.017 0.000 0.636 263 A CB -1.479 17.514 19.000 -0.011 0.000 0.810 263 A HN 1.007 nan 8.150 nan 0.000 0.448 264 G N 0.832 109.620 108.800 -0.019 0.000 2.459 264 G HA2 -0.306 3.654 3.960 0.001 0.000 0.217 264 G HA3 -0.306 3.654 3.960 0.001 0.000 0.217 264 G C 1.624 176.533 174.900 0.015 0.000 1.183 264 G CA 1.336 46.438 45.100 0.003 0.000 0.776 264 G HN 0.752 nan 8.290 nan 0.000 0.552 265 K N -0.097 120.301 120.400 -0.002 0.000 2.147 265 K HA -0.016 4.304 4.320 0.001 0.000 0.205 265 K C 2.312 178.921 176.600 0.014 0.000 1.049 265 K CA 1.494 57.785 56.287 0.007 0.000 0.936 265 K CB -0.300 32.198 32.500 -0.004 0.000 0.722 265 K HN 0.314 nan 8.250 nan 0.000 0.446 266 Q N 0.697 120.503 119.800 0.009 0.000 2.181 266 Q HA -0.080 4.260 4.340 0.001 0.000 0.205 266 Q C 1.738 177.754 176.000 0.026 0.000 0.980 266 Q CA 1.981 57.792 55.803 0.013 0.000 0.862 266 Q CB -0.109 28.634 28.738 0.007 0.000 0.905 266 Q HN 0.554 nan 8.270 nan 0.000 0.429 267 A N -1.328 121.515 122.820 0.040 0.000 2.343 267 A HA 0.480 4.800 4.320 0.001 0.000 0.223 267 A C 1.924 179.556 177.584 0.081 0.000 1.214 267 A CA 0.637 52.711 52.037 0.061 0.000 0.900 267 A CB -0.274 18.768 19.000 0.070 0.000 0.942 267 A HN 0.375 nan 8.150 nan 0.000 0.507 268 A N 0.067 122.928 122.820 0.067 0.000 1.909 268 A HA -0.328 3.993 4.320 0.001 0.000 0.221 268 A C 2.095 179.725 177.584 0.078 0.000 1.223 268 A CA 2.394 54.474 52.037 0.072 0.000 0.658 268 A CB -0.548 18.482 19.000 0.049 0.000 0.831 268 A HN 0.452 nan 8.150 nan 0.000 0.462 269 Q N -0.704 119.133 119.800 0.061 0.000 1.948 269 Q HA -0.160 4.180 4.340 0.001 0.000 0.205 269 Q C 2.129 178.177 176.000 0.080 0.000 0.992 269 Q CA 2.127 57.964 55.803 0.057 0.000 0.849 269 Q CB -0.537 28.221 28.738 0.034 0.000 0.918 269 Q HN 0.703 nan 8.270 nan 0.000 0.421 270 K N -0.331 120.115 120.400 0.077 0.000 2.097 270 K HA -0.211 4.109 4.320 0.001 0.000 0.214 270 K C 2.030 178.744 176.600 0.191 0.000 1.052 270 K CA 1.592 57.938 56.287 0.098 0.000 0.932 270 K CB -0.293 32.262 32.500 0.092 0.000 0.716 270 K HN 0.139 nan 8.250 nan 0.000 0.455 271 L N 0.056 121.403 121.223 0.207 0.000 2.049 271 L HA -0.133 4.207 4.340 0.001 0.000 0.203 271 L C 2.290 179.334 176.870 0.290 0.000 1.074 271 L CA 1.140 56.164 54.840 0.307 0.000 0.749 271 L CB -0.370 41.862 42.059 0.289 0.000 0.907 271 L HN 0.250 nan 8.230 nan 0.000 0.439 272 E N 0.188 120.505 120.200 0.194 0.000 2.086 272 E HA -0.360 3.990 4.350 0.001 0.000 0.200 272 E C 2.053 178.739 176.600 0.143 0.000 1.012 272 E CA 1.924 58.414 56.400 0.149 0.000 0.812 272 E CB -0.243 29.518 29.700 0.102 0.000 0.743 272 E HN 0.584 nan 8.360 nan 0.000 0.453 273 Q N 0.703 120.589 119.800 0.143 0.000 2.050 273 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 273 Q C 2.109 178.217 176.000 0.179 0.000 0.980 273 Q CA 1.606 57.485 55.803 0.126 0.000 0.840 273 Q CB -0.648 28.145 28.738 0.092 0.000 0.898 273 Q HN 0.359 nan 8.270 nan 0.000 0.424 274 F N 0.778 120.782 119.950 0.091 0.000 2.126 274 F HA -0.209 4.318 4.527 0.001 0.000 0.299 274 F C 1.849 177.725 175.800 0.127 0.000 1.096 274 F CA 1.415 59.485 58.000 0.117 0.000 1.255 274 F CB 0.064 39.160 39.000 0.160 0.000 0.997 274 F HN 0.005 nan 8.300 nan 0.000 0.479 275 V N -0.833 119.120 119.914 0.065 0.000 2.407 275 V HA -0.237 3.884 4.120 0.001 0.000 0.245 275 V C 2.524 178.596 176.094 -0.037 0.000 1.041 275 V CA 1.778 64.068 62.300 -0.016 0.000 1.040 275 V CB -0.400 31.531 31.823 0.180 0.000 0.671 275 V HN 0.497 nan 8.190 nan 0.000 0.455 276 S N 0.036 115.749 115.700 0.023 0.000 2.359 276 S HA -0.199 4.271 4.470 0.001 0.000 0.224 276 S C 1.894 176.485 174.600 -0.015 0.000 1.035 276 S CA 1.975 60.185 58.200 0.016 0.000 1.018 276 S CB -0.398 62.826 63.200 0.040 0.000 0.876 276 S HN 0.529 nan 8.310 nan 0.000 0.448 277 I N 1.150 121.707 120.570 -0.022 0.000 2.394 277 I HA -0.089 4.081 4.170 0.001 0.000 0.251 277 I C 2.120 178.181 176.117 -0.094 0.000 1.136 277 I CA 0.449 61.728 61.300 -0.034 0.000 1.425 277 I CB -0.243 37.760 38.000 0.006 0.000 1.079 277 I HN 0.313 nan 8.210 nan 0.000 0.425 278 L N 0.252 121.361 121.223 -0.191 0.000 2.201 278 L HA -0.138 4.203 4.340 0.001 0.000 0.212 278 L C 2.384 179.148 176.870 -0.175 0.000 1.105 278 L CA 1.637 56.317 54.840 -0.266 0.000 0.775 278 L CB -0.770 41.015 42.059 -0.457 0.000 0.913 278 L HN 0.241 nan 8.230 nan 0.000 0.440 279 M N -0.581 118.955 119.600 -0.108 0.000 2.108 279 M HA -0.231 4.249 4.480 0.001 0.000 0.257 279 M C 2.354 178.623 176.300 -0.051 0.000 1.071 279 M CA 1.938 57.202 55.300 -0.061 0.000 1.093 279 M CB -1.568 31.020 32.600 -0.020 0.000 1.345 279 M HN 0.321 nan 8.290 nan 0.000 0.403 280 A N -0.693 122.098 122.820 -0.049 0.000 2.019 280 A HA -0.085 4.236 4.320 0.001 0.000 0.219 280 A C 2.315 179.871 177.584 -0.046 0.000 1.164 280 A CA 1.841 53.857 52.037 -0.036 0.000 0.644 280 A CB -0.701 18.283 19.000 -0.027 0.000 0.805 280 A HN 0.537 nan 8.150 nan 0.000 0.449 281 S N -0.425 115.231 115.700 -0.073 0.000 2.555 281 S HA 0.112 4.582 4.470 0.001 0.000 0.230 281 S C 0.554 175.108 174.600 -0.077 0.000 0.978 281 S CA 0.158 58.310 58.200 -0.080 0.000 0.934 281 S CB -0.409 62.719 63.200 -0.119 0.000 0.766 281 S HN 0.501 nan 8.310 nan 0.000 0.533 282 I N 4.177 124.704 120.570 -0.071 0.000 2.379 282 I HA 0.176 4.347 4.170 0.001 0.000 0.290 282 I C -2.182 173.921 176.117 -0.024 0.000 1.063 282 I CA -2.328 58.941 61.300 -0.051 0.000 1.351 282 I CB 0.705 38.677 38.000 -0.045 0.000 1.410 282 I HN -0.059 nan 8.210 nan 0.000 0.505 283 P HA 0.108 nan 4.420 nan 0.000 0.271 283 P C -0.237 177.065 177.300 0.004 0.000 1.216 283 P CA -0.292 62.805 63.100 -0.005 0.000 0.776 283 P CB 0.837 32.536 31.700 -0.002 0.000 0.881 284 L N 4.622 125.850 121.223 0.008 0.000 2.444 284 L HA 0.227 4.567 4.340 0.001 0.000 0.251 284 L C -1.458 175.422 176.870 0.018 0.000 1.247 284 L CA -0.685 54.165 54.840 0.017 0.000 0.825 284 L CB -0.875 41.195 42.059 0.018 0.000 1.129 284 L HN 0.433 nan 8.230 nan 0.000 0.527 285 P HA 0.552 nan 4.420 nan 0.000 0.287 285 P C -1.433 175.879 177.300 0.019 0.000 1.292 285 P CA -0.274 62.839 63.100 0.022 0.000 0.879 285 P CB 1.816 33.533 31.700 0.027 0.000 1.214 286 D N 0.000 120.410 120.400 0.017 0.000 6.856 286 D HA 0.000 4.640 4.640 0.001 0.000 0.175 286 D CA 0.000 54.009 54.000 0.015 0.000 0.868 286 D CB 0.000 40.808 40.800 0.013 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683