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 1uki_1_A DATA FIRST_RESID 9 DATA SEQUENCE NFYSVEIGDS TFTVLKRYQN LKPIGSGAQG IVCAAYDAIL ERNVAIKKLS DATA SEQUENCE RPFQNQTHAK RAYRELVLMK CVNHKNIIGL LNVFTPQKSL EEFQDVYIVM DATA SEQUENCE ELMDANLCQV IQMELDHERM SYLLYQMLCG IKHLHSAGII HRDLKPSNIV DATA SEQUENCE VKSDCTLKIL DFGLARXXXX XXXXXXXXXT RYYRAPEVIL GMGYKENVDI DATA SEQUENCE WSVGCIMGEM IKGGVLFPGT DHIDQWNKVI EQLGTPCPEF MKKLQPTVRT DATA SEQUENCE YVENRPKYAG YSFEKLFPDV LFPXXXXXNK LKASQARDLL SKMLVIDASK DATA SEQUENCE RISVDEALQH PYINVWYDPS EAEAPPPKIX XXXXXXXXHT IEEWKELIYK DATA SEQUENCE EVMDL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.602 175.510 0.153 0.000 1.280 9 N CA 0.000 53.152 53.050 0.169 0.000 0.885 9 N CB 0.000 38.641 38.487 0.256 0.000 1.341 10 F N 1.165 121.133 119.950 0.030 0.000 2.518 10 F HA 0.543 5.073 4.527 0.004 0.000 0.338 10 F C -0.169 175.707 175.800 0.128 0.000 1.065 10 F CA -0.511 57.508 58.000 0.032 0.000 1.012 10 F CB 0.738 39.735 39.000 -0.005 0.000 1.297 10 F HN 0.063 nan 8.300 nan 0.000 0.489 11 Y N -1.260 119.165 120.300 0.208 0.000 2.562 11 Y HA 0.661 5.213 4.550 0.005 0.000 0.345 11 Y C -1.183 174.809 175.900 0.152 0.000 1.045 11 Y CA -1.641 56.542 58.100 0.137 0.000 1.028 11 Y CB 1.446 39.956 38.460 0.082 0.000 1.297 11 Y HN 0.502 nan 8.280 nan 0.000 0.463 12 S N 2.439 118.190 115.700 0.083 0.000 2.449 12 S HA 0.756 5.228 4.470 0.004 0.000 0.310 12 S C -1.064 173.593 174.600 0.096 0.000 1.096 12 S CA -0.492 57.704 58.200 -0.008 0.000 1.095 12 S CB 0.899 64.147 63.200 0.080 0.000 1.007 12 S HN 1.183 nan 8.310 nan 0.000 0.474 13 V N 0.866 120.801 119.914 0.035 0.000 2.417 13 V HA 0.614 4.736 4.120 0.004 0.000 0.291 13 V C -0.111 176.072 176.094 0.148 0.000 1.024 13 V CA -0.882 61.516 62.300 0.162 0.000 0.861 13 V CB 0.917 32.852 31.823 0.188 0.000 0.985 13 V HN 0.964 nan 8.190 nan 0.000 0.436 14 E N 4.943 125.217 120.200 0.123 0.000 2.129 14 E HA 0.456 4.808 4.350 0.004 0.000 0.283 14 E C -0.567 176.066 176.600 0.055 0.000 1.080 14 E CA -0.321 56.141 56.400 0.103 0.000 0.867 14 E CB 0.821 30.570 29.700 0.082 0.000 1.056 14 E HN 0.844 nan 8.360 nan 0.000 0.404 15 I N 3.449 124.034 120.570 0.025 0.000 2.355 15 I HA 0.806 4.979 4.170 0.004 0.000 0.288 15 I C 0.775 176.863 176.117 -0.047 0.000 0.999 15 I CA 0.235 61.482 61.300 -0.089 0.000 1.163 15 I CB 1.296 39.084 38.000 -0.353 0.000 1.316 15 I HN 0.641 nan 8.210 nan 0.000 0.454 16 G N 5.388 114.170 108.800 -0.031 0.000 2.591 16 G HA2 -0.305 3.658 3.960 0.004 0.000 0.298 16 G HA3 -0.305 3.658 3.960 0.004 0.000 0.298 16 G C 0.410 175.320 174.900 0.017 0.000 1.195 16 G CA 0.663 45.757 45.100 -0.011 0.000 0.989 16 G HN 0.762 nan 8.290 nan 0.000 0.551 17 D N 1.870 122.285 120.400 0.025 0.000 2.587 17 D HA 0.441 5.084 4.640 0.004 0.000 0.233 17 D C 0.451 176.784 176.300 0.055 0.000 1.213 17 D CA 1.039 55.060 54.000 0.034 0.000 0.827 17 D CB -0.204 40.609 40.800 0.023 0.000 1.006 17 D HN 0.825 nan 8.370 nan 0.000 0.490 18 S N -1.235 114.519 115.700 0.091 0.000 2.543 18 S HA 0.332 4.805 4.470 0.004 0.000 0.273 18 S C -0.281 174.450 174.600 0.220 0.000 1.152 18 S CA -0.924 57.360 58.200 0.140 0.000 0.910 18 S CB 1.479 64.782 63.200 0.171 0.000 1.105 18 S HN -0.040 nan 8.310 nan 0.000 0.465 19 T N 1.173 115.842 114.554 0.191 0.000 2.832 19 T HA 0.525 4.878 4.350 0.004 0.000 0.296 19 T C -0.800 174.109 174.700 0.348 0.000 0.968 19 T CA -0.230 62.003 62.100 0.221 0.000 1.107 19 T CB -0.230 68.719 68.868 0.135 0.000 0.916 19 T HN 0.472 nan 8.240 nan 0.000 0.517 20 F N 2.426 122.437 119.950 0.101 0.000 2.313 20 F HA 0.306 4.836 4.527 0.004 0.000 0.369 20 F C 0.810 176.619 175.800 0.016 0.000 1.109 20 F CA -0.953 57.151 58.000 0.173 0.000 1.132 20 F CB 0.840 39.925 39.000 0.140 0.000 1.291 20 F HN 0.544 nan 8.300 nan 0.000 0.496 21 T N 4.945 119.528 114.554 0.048 0.000 3.151 21 T HA 0.424 4.777 4.350 0.004 0.000 0.332 21 T C 0.154 174.738 174.700 -0.193 0.000 1.245 21 T CA -0.365 61.693 62.100 -0.070 0.000 1.019 21 T CB -0.144 68.739 68.868 0.025 0.000 1.109 21 T HN 0.354 nan 8.240 nan 0.000 0.621 22 V N 1.709 121.498 119.914 -0.208 0.000 3.267 22 V HA 0.655 4.778 4.120 0.004 0.000 0.317 22 V C 0.221 176.235 176.094 -0.133 0.000 1.131 22 V CA -1.424 60.837 62.300 -0.064 0.000 1.031 22 V CB 0.928 32.785 31.823 0.057 0.000 1.159 22 V HN 0.580 nan 8.190 nan 0.000 0.454 23 L N 1.531 122.496 121.223 -0.430 0.000 2.453 23 L HA 0.240 4.582 4.340 0.004 0.000 0.272 23 L C 1.759 178.536 176.870 -0.156 0.000 1.182 23 L CA -0.074 54.391 54.840 -0.625 0.000 0.858 23 L CB 0.723 42.253 42.059 -0.881 0.000 1.120 23 L HN 0.807 nan 8.230 nan 0.000 0.474 24 K N 2.665 123.035 120.400 -0.050 0.000 2.286 24 K HA -0.211 4.112 4.320 0.004 0.000 0.203 24 K C 1.661 178.229 176.600 -0.053 0.000 1.045 24 K CA 1.409 57.781 56.287 0.141 0.000 0.935 24 K CB -0.234 32.271 32.500 0.007 0.000 0.737 24 K HN 0.584 nan 8.250 nan 0.000 0.460 25 R N 0.158 120.473 120.500 -0.308 0.000 2.377 25 R HA -0.085 4.258 4.340 0.004 0.000 0.207 25 R C -0.328 175.705 176.300 -0.444 0.000 1.075 25 R CA 0.787 56.623 56.100 -0.441 0.000 1.035 25 R CB -0.243 29.654 30.300 -0.672 0.000 0.857 25 R HN 0.067 nan 8.270 nan 0.000 0.475 26 Y N 1.327 121.697 120.300 0.116 0.000 2.326 26 Y HA 0.403 4.956 4.550 0.004 0.000 0.331 26 Y C 0.033 176.115 175.900 0.302 0.000 0.962 26 Y CA -1.198 57.013 58.100 0.185 0.000 1.167 26 Y CB 1.451 39.999 38.460 0.148 0.000 1.148 26 Y HN -0.053 nan 8.280 nan 0.000 0.463 27 Q N 0.995 121.024 119.800 0.383 0.000 2.712 27 Q HA 0.387 4.729 4.340 0.004 0.000 0.267 27 Q C -0.032 176.123 176.000 0.259 0.000 1.062 27 Q CA -0.953 55.011 55.803 0.267 0.000 0.888 27 Q CB 1.147 29.937 28.738 0.086 0.000 1.374 27 Q HN 0.721 nan 8.270 nan 0.000 0.498 28 N N -0.493 118.309 118.700 0.170 0.000 2.678 28 N HA -0.193 4.549 4.740 0.004 0.000 0.249 28 N C -0.621 174.972 175.510 0.139 0.000 1.119 28 N CA 0.443 53.574 53.050 0.134 0.000 0.718 28 N CB -1.574 36.989 38.487 0.127 0.000 1.060 28 N HN 0.340 nan 8.380 nan 0.000 0.552 29 L N 0.332 121.655 121.223 0.167 0.000 2.578 29 L HA 0.070 4.412 4.340 0.004 0.000 0.279 29 L C 0.928 177.814 176.870 0.027 0.000 1.227 29 L CA 1.344 56.246 54.840 0.104 0.000 0.900 29 L CB 0.279 42.407 42.059 0.113 0.000 1.144 29 L HN 0.016 nan 8.230 nan 0.000 0.496 30 K N 5.790 126.185 120.400 -0.008 0.000 2.535 30 K HA 0.433 4.756 4.320 0.004 0.000 0.250 30 K C -2.835 173.722 176.600 -0.070 0.000 0.948 30 K CA -1.922 54.345 56.287 -0.034 0.000 0.796 30 K CB 2.726 35.226 32.500 0.000 0.000 1.216 30 K HN 0.162 nan 8.250 nan 0.000 0.432 31 P HA 0.190 nan 4.420 nan 0.000 0.276 31 P C 0.406 177.671 177.300 -0.058 0.000 1.243 31 P CA -0.112 62.920 63.100 -0.114 0.000 0.768 31 P CB 0.441 32.059 31.700 -0.137 0.000 0.856 32 I N 0.187 120.731 120.570 -0.043 0.000 4.730 32 I HA 0.383 4.556 4.170 0.004 0.000 0.332 32 I C 0.777 176.883 176.117 -0.018 0.000 1.299 32 I CA -0.216 61.069 61.300 -0.024 0.000 1.294 32 I CB 0.466 38.457 38.000 -0.015 0.000 1.317 32 I HN 0.194 nan 8.210 nan 0.000 0.457 33 G N 1.566 110.355 108.800 -0.019 0.000 2.571 33 G HA2 0.315 4.278 3.960 0.004 0.000 0.327 33 G HA3 0.315 4.278 3.960 0.004 0.000 0.327 33 G C 0.075 174.972 174.900 -0.006 0.000 1.008 33 G CA -0.048 45.049 45.100 -0.005 0.000 1.136 33 G HN 0.181 nan 8.290 nan 0.000 0.444 34 S N 2.094 117.790 115.700 -0.006 0.000 2.561 34 S HA 0.385 4.858 4.470 0.004 0.000 0.245 34 S C 1.298 175.897 174.600 -0.002 0.000 1.001 34 S CA -0.025 58.172 58.200 -0.005 0.000 1.002 34 S CB -0.448 62.748 63.200 -0.006 0.000 0.805 34 S HN 0.744 nan 8.310 nan 0.000 0.458 35 G N -0.050 108.749 108.800 -0.001 0.000 2.572 35 G HA2 0.537 4.499 3.960 0.004 0.000 0.261 35 G HA3 0.537 4.499 3.960 0.004 0.000 0.261 35 G C 0.981 175.875 174.900 -0.009 0.000 1.197 35 G CA -0.034 45.064 45.100 -0.003 0.000 0.870 35 G HN 0.400 nan 8.290 nan 0.000 0.548 36 A N -0.276 122.537 122.820 -0.013 0.000 1.970 36 A HA 0.007 4.330 4.320 0.004 0.000 0.216 36 A C 2.089 179.638 177.584 -0.059 0.000 1.170 36 A CA 1.517 53.540 52.037 -0.023 0.000 0.645 36 A CB -0.368 18.625 19.000 -0.011 0.000 0.816 36 A HN 0.652 nan 8.150 nan 0.000 0.447 37 Q N -1.025 118.739 119.800 -0.060 0.000 2.437 37 Q HA 0.221 4.563 4.340 0.004 0.000 0.210 37 Q C 0.599 176.532 176.000 -0.112 0.000 0.972 37 Q CA 0.628 56.370 55.803 -0.102 0.000 0.903 37 Q CB -0.026 28.675 28.738 -0.061 0.000 0.967 37 Q HN 0.719 nan 8.270 nan 0.000 0.486 38 G N -0.731 108.027 108.800 -0.069 0.000 2.321 38 G HA2 0.199 4.162 3.960 0.004 0.000 0.298 38 G HA3 0.199 4.162 3.960 0.004 0.000 0.298 38 G C -1.604 173.303 174.900 0.012 0.000 1.385 38 G CA -1.029 44.040 45.100 -0.052 0.000 0.856 38 G HN 0.105 nan 8.290 nan 0.000 0.584 39 I N 0.370 120.988 120.570 0.079 0.000 2.331 39 I HA 0.523 4.696 4.170 0.004 0.000 0.292 39 I C -0.058 176.178 176.117 0.198 0.000 0.998 39 I CA -1.050 60.331 61.300 0.135 0.000 1.267 39 I CB 1.657 39.791 38.000 0.224 0.000 1.386 39 I HN 0.196 nan 8.210 nan 0.000 0.476 40 V N 5.600 125.567 119.914 0.088 0.000 2.448 40 V HA 0.396 4.519 4.120 0.004 0.000 0.295 40 V C -0.083 176.019 176.094 0.014 0.000 1.025 40 V CA -0.444 61.910 62.300 0.090 0.000 0.859 40 V CB 1.608 33.460 31.823 0.050 0.000 0.988 40 V HN 0.893 nan 8.190 nan 0.000 0.431 41 C N 2.852 122.167 119.300 0.024 0.000 2.531 41 C HA 0.928 5.390 4.460 0.004 0.000 0.369 41 C C 0.582 175.578 174.990 0.010 0.000 1.258 41 C CA -0.835 58.156 59.018 -0.046 0.000 1.876 41 C CB 1.536 29.197 27.740 -0.131 0.000 2.256 41 C HN 0.951 nan 8.230 nan 0.000 0.510 42 A N 0.595 123.420 122.820 0.009 0.000 2.267 42 A HA 0.777 5.100 4.320 0.004 0.000 0.315 42 A C -0.044 177.581 177.584 0.068 0.000 1.297 42 A CA 0.041 52.096 52.037 0.031 0.000 0.865 42 A CB 0.341 19.356 19.000 0.025 0.000 1.165 42 A HN 1.254 nan 8.150 nan 0.000 0.513 43 A N 1.770 124.643 122.820 0.089 0.000 3.200 43 A HA 0.885 5.208 4.320 0.004 0.000 0.208 43 A C -1.066 176.652 177.584 0.223 0.000 1.360 43 A CA -0.503 51.637 52.037 0.172 0.000 0.892 43 A CB 0.604 19.717 19.000 0.188 0.000 1.600 43 A HN 1.361 nan 8.150 nan 0.000 0.501 44 Y N -0.393 120.013 120.300 0.177 0.000 2.401 44 Y HA 0.415 4.968 4.550 0.005 0.000 0.330 44 Y C -1.353 174.678 175.900 0.219 0.000 1.071 44 Y CA -0.741 57.447 58.100 0.148 0.000 1.049 44 Y CB 1.784 40.300 38.460 0.093 0.000 1.239 44 Y HN 0.613 nan 8.280 nan 0.000 0.437 45 D N 5.050 125.495 120.400 0.076 0.000 2.524 45 D HA 0.294 4.937 4.640 0.004 0.000 0.222 45 D C 0.975 177.358 176.300 0.138 0.000 1.142 45 D CA 0.559 54.670 54.000 0.186 0.000 0.973 45 D CB 0.987 41.903 40.800 0.194 0.000 1.025 45 D HN 0.781 nan 8.370 nan 0.000 0.519 46 A N 4.023 127.001 122.820 0.262 0.000 2.093 46 A HA -0.171 4.152 4.320 0.004 0.000 0.222 46 A C 1.530 179.157 177.584 0.071 0.000 1.162 46 A CA 0.861 53.025 52.037 0.212 0.000 0.655 46 A CB -0.311 18.732 19.000 0.072 0.000 0.805 46 A HN 0.598 nan 8.150 nan 0.000 0.461 47 I N -1.161 119.401 120.570 -0.012 0.000 3.864 47 I HA 0.272 4.445 4.170 0.004 0.000 0.326 47 I C 0.787 176.894 176.117 -0.016 0.000 1.444 47 I CA 0.704 61.981 61.300 -0.039 0.000 1.195 47 I CB -0.780 37.158 38.000 -0.103 0.000 1.124 47 I HN 0.327 nan 8.210 nan 0.000 0.407 48 L N -0.370 120.858 121.223 0.008 0.000 4.293 48 L HA 0.089 4.432 4.340 0.004 0.000 0.441 48 L C -0.333 176.536 176.870 -0.002 0.000 0.914 48 L CA 0.022 54.860 54.840 -0.004 0.000 1.791 48 L CB 0.474 42.524 42.059 -0.015 0.000 2.207 48 L HN 0.124 nan 8.230 nan 0.000 0.614 49 E N 1.958 122.178 120.200 0.034 0.000 2.302 49 E HA -0.205 4.147 4.350 0.004 0.000 0.186 49 E C -0.263 176.233 176.600 -0.172 0.000 1.444 49 E CA 0.571 57.032 56.400 0.101 0.000 0.671 49 E CB -1.118 28.672 29.700 0.151 0.000 1.122 49 E HN 0.599 nan 8.360 nan 0.000 0.366 50 R N -0.181 120.015 120.500 -0.508 0.000 2.664 50 R HA 0.418 4.760 4.340 0.004 0.000 0.266 50 R C -1.284 174.699 176.300 -0.527 0.000 1.046 50 R CA -1.026 54.815 56.100 -0.433 0.000 0.885 50 R CB 0.967 31.160 30.300 -0.179 0.000 1.254 50 R HN 0.054 nan 8.270 nan 0.000 0.465 51 N N 0.873 119.369 118.700 -0.341 0.000 2.470 51 N HA 0.291 5.034 4.740 0.004 0.000 0.268 51 N C -0.093 175.355 175.510 -0.104 0.000 1.136 51 N CA -0.394 52.532 53.050 -0.207 0.000 0.961 51 N CB 1.594 40.020 38.487 -0.102 0.000 1.067 51 N HN 0.428 nan 8.380 nan 0.000 0.468 52 V N -0.530 119.349 119.914 -0.058 0.000 3.181 52 V HA 0.962 5.085 4.120 0.004 0.000 0.314 52 V C -0.616 175.463 176.094 -0.025 0.000 1.173 52 V CA -1.030 61.251 62.300 -0.031 0.000 1.052 52 V CB 1.587 33.401 31.823 -0.016 0.000 1.123 52 V HN 0.579 nan 8.190 nan 0.000 0.454 53 A N 1.602 124.405 122.820 -0.028 0.000 2.357 53 A HA 0.830 5.152 4.320 0.004 0.000 0.295 53 A C -0.794 176.787 177.584 -0.004 0.000 1.121 53 A CA -0.500 51.532 52.037 -0.008 0.000 0.742 53 A CB 0.604 19.605 19.000 0.000 0.000 1.181 53 A HN 0.823 nan 8.150 nan 0.000 0.454 54 I N 2.322 122.910 120.570 0.030 0.000 2.321 54 I HA 0.372 4.544 4.170 0.004 0.000 0.291 54 I C 0.156 176.401 176.117 0.214 0.000 0.998 54 I CA -0.422 60.936 61.300 0.098 0.000 1.227 54 I CB 1.702 39.787 38.000 0.142 0.000 1.368 54 I HN 0.674 nan 8.210 nan 0.000 0.466 55 K N 7.569 128.052 120.400 0.138 0.000 2.358 55 K HA 0.378 4.701 4.320 0.004 0.000 0.260 55 K C -0.921 175.640 176.600 -0.064 0.000 0.956 55 K CA -0.760 55.589 56.287 0.104 0.000 0.834 55 K CB 1.634 34.154 32.500 0.033 0.000 1.102 55 K HN 0.510 nan 8.250 nan 0.000 0.431 56 K N 6.340 126.639 120.400 -0.168 0.000 2.213 56 K HA 0.283 4.606 4.320 0.004 0.000 0.270 56 K C -1.020 175.300 176.600 -0.466 0.000 1.002 56 K CA -0.614 55.252 56.287 -0.702 0.000 0.868 56 K CB 0.693 32.364 32.500 -1.380 0.000 1.093 56 K HN 0.593 nan 8.250 nan 0.000 0.454 57 L N 3.407 124.329 121.223 -0.501 0.000 2.277 57 L HA 0.232 4.574 4.340 0.004 0.000 0.284 57 L C 0.225 176.854 176.870 -0.401 0.000 1.028 57 L CA -0.731 53.902 54.840 -0.346 0.000 0.835 57 L CB 1.479 43.386 42.059 -0.254 0.000 1.215 57 L HN 0.562 nan 8.230 nan 0.000 0.425 58 S N 4.103 119.598 115.700 -0.341 0.000 2.481 58 S HA 0.239 4.712 4.470 0.004 0.000 0.276 58 S C 0.543 174.935 174.600 -0.347 0.000 1.247 58 S CA -0.317 57.687 58.200 -0.327 0.000 1.053 58 S CB -0.042 63.023 63.200 -0.225 0.000 0.925 58 S HN 0.683 nan 8.310 nan 0.000 0.491 59 R N 3.828 124.045 120.500 -0.472 0.000 2.788 59 R HA -0.141 4.202 4.340 0.004 0.000 0.258 59 R C -2.274 173.686 176.300 -0.566 0.000 0.895 59 R CA 0.299 55.940 56.100 -0.765 0.000 0.702 59 R CB -1.012 28.870 30.300 -0.696 0.000 1.661 59 R HN 0.557 nan 8.270 nan 0.000 0.520 60 P HA -0.196 nan 4.420 nan 0.000 0.216 60 P C 0.272 177.548 177.300 -0.039 0.000 1.153 60 P CA 1.288 64.306 63.100 -0.136 0.000 0.858 60 P CB 0.041 31.754 31.700 0.022 0.000 0.789 61 F N -0.893 119.019 119.950 -0.063 0.000 2.412 61 F HA 0.487 5.016 4.527 0.004 0.000 0.348 61 F C 1.145 176.922 175.800 -0.038 0.000 1.102 61 F CA -0.635 57.346 58.000 -0.032 0.000 1.196 61 F CB 0.288 39.309 39.000 0.034 0.000 1.144 61 F HN -0.064 nan 8.300 nan 0.000 0.541 62 Q N 1.650 121.487 119.800 0.062 0.000 1.222 62 Q HA 0.017 4.360 4.340 0.004 0.000 0.120 62 Q C -1.729 174.253 176.000 -0.031 0.000 0.680 62 Q CA 0.246 56.035 55.803 -0.023 0.000 0.588 62 Q CB -0.401 28.270 28.738 -0.111 0.000 1.038 62 Q HN 1.068 nan 8.270 nan 0.000 0.316 63 N N -1.447 117.234 118.700 -0.032 0.000 3.134 63 N HA 0.031 4.774 4.740 0.004 0.000 0.235 63 N C -0.087 175.359 175.510 -0.105 0.000 1.092 63 N CA -0.183 52.824 53.050 -0.073 0.000 1.038 63 N CB 0.577 38.966 38.487 -0.163 0.000 1.684 63 N HN -0.064 nan 8.380 nan 0.000 0.551 64 Q N 0.788 120.550 119.800 -0.063 0.000 2.207 64 Q HA -0.241 4.101 4.340 0.004 0.000 0.215 64 Q C 0.972 176.825 176.000 -0.245 0.000 1.006 64 Q CA 3.113 58.850 55.803 -0.109 0.000 0.903 64 Q CB -0.489 28.266 28.738 0.028 0.000 0.947 64 Q HN 0.831 nan 8.270 nan 0.000 0.414 65 T N -0.800 113.657 114.554 -0.162 0.000 2.542 65 T HA -0.191 4.161 4.350 0.004 0.000 0.257 65 T C 1.358 175.997 174.700 -0.101 0.000 1.111 65 T CA 1.508 63.530 62.100 -0.130 0.000 1.203 65 T CB -0.766 68.040 68.868 -0.103 0.000 0.866 65 T HN 0.526 nan 8.240 nan 0.000 0.399 66 H N 0.877 119.840 119.070 -0.180 0.000 2.292 66 H HA -0.175 4.384 4.556 0.004 0.000 0.292 66 H C 2.585 177.779 175.328 -0.224 0.000 1.100 66 H CA 0.941 56.887 56.048 -0.170 0.000 1.238 66 H CB -0.288 29.392 29.762 -0.137 0.000 1.355 66 H HN 0.402 nan 8.280 nan 0.000 0.484 67 A N 0.805 123.523 122.820 -0.169 0.000 1.986 67 A HA -0.272 4.051 4.320 0.004 0.000 0.220 67 A C 2.211 179.435 177.584 -0.600 0.000 1.171 67 A CA 2.156 53.994 52.037 -0.332 0.000 0.640 67 A CB -0.375 18.296 19.000 -0.548 0.000 0.811 67 A HN 0.329 nan 8.150 nan 0.000 0.451 68 K N -0.234 119.736 120.400 -0.717 0.000 2.128 68 K HA 0.013 4.336 4.320 0.004 0.000 0.202 68 K C 2.192 178.671 176.600 -0.200 0.000 1.050 68 K CA 1.070 56.995 56.287 -0.604 0.000 0.966 68 K CB -0.309 31.877 32.500 -0.523 0.000 0.759 68 K HN 0.340 nan 8.250 nan 0.000 0.454 69 R N 0.259 120.666 120.500 -0.155 0.000 2.105 69 R HA -0.098 4.245 4.340 0.004 0.000 0.239 69 R C 1.830 178.077 176.300 -0.088 0.000 1.135 69 R CA 1.579 57.623 56.100 -0.093 0.000 0.967 69 R CB -0.359 29.899 30.300 -0.070 0.000 0.861 69 R HN 0.291 nan 8.270 nan 0.000 0.442 70 A N 0.079 122.849 122.820 -0.083 0.000 1.872 70 A HA -0.180 4.143 4.320 0.004 0.000 0.214 70 A C 1.998 179.588 177.584 0.010 0.000 1.187 70 A CA 1.015 53.026 52.037 -0.043 0.000 0.614 70 A CB -0.929 18.062 19.000 -0.015 0.000 0.826 70 A HN 0.550 nan 8.150 nan 0.000 0.442 71 Y N 0.697 120.958 120.300 -0.065 0.000 2.256 71 Y HA -0.229 4.323 4.550 0.004 0.000 0.288 71 Y C 2.479 178.363 175.900 -0.028 0.000 1.155 71 Y CA 2.076 60.186 58.100 0.016 0.000 1.203 71 Y CB -0.279 38.246 38.460 0.107 0.000 0.980 71 Y HN 0.333 nan 8.280 nan 0.000 0.530 72 R N 0.454 120.922 120.500 -0.053 0.000 2.082 72 R HA -0.233 4.110 4.340 0.004 0.000 0.228 72 R C 2.296 178.426 176.300 -0.284 0.000 1.140 72 R CA 2.063 58.067 56.100 -0.160 0.000 0.920 72 R CB -0.640 29.585 30.300 -0.126 0.000 0.828 72 R HN 0.473 nan 8.270 nan 0.000 0.430 73 E N 0.386 120.445 120.200 -0.235 0.000 2.068 73 E HA -0.266 4.087 4.350 0.004 0.000 0.207 73 E C 2.211 178.691 176.600 -0.200 0.000 1.032 73 E CA 2.069 58.329 56.400 -0.233 0.000 0.839 73 E CB -0.217 29.432 29.700 -0.085 0.000 0.758 73 E HN 0.366 nan 8.360 nan 0.000 0.457 74 L N 0.063 121.192 121.223 -0.155 0.000 1.991 74 L HA -0.314 4.029 4.340 0.004 0.000 0.221 74 L C 2.589 179.351 176.870 -0.181 0.000 1.079 74 L CA 1.598 56.359 54.840 -0.132 0.000 0.778 74 L CB -0.736 41.253 42.059 -0.116 0.000 0.893 74 L HN 0.175 nan 8.230 nan 0.000 0.437 75 V N 0.098 119.826 119.914 -0.311 0.000 2.231 75 V HA -0.352 3.770 4.120 0.004 0.000 0.248 75 V C 2.424 178.395 176.094 -0.205 0.000 1.054 75 V CA 2.230 64.353 62.300 -0.295 0.000 1.015 75 V CB -0.556 31.021 31.823 -0.410 0.000 0.638 75 V HN 0.344 nan 8.190 nan 0.000 0.444 76 L N -1.099 119.955 121.223 -0.282 0.000 1.978 76 L HA -0.298 4.045 4.340 0.004 0.000 0.218 76 L C 2.694 179.512 176.870 -0.086 0.000 1.075 76 L CA 1.872 56.530 54.840 -0.304 0.000 0.767 76 L CB -0.725 40.838 42.059 -0.827 0.000 0.890 76 L HN 0.297 nan 8.230 nan 0.000 0.434 77 M N -0.331 119.251 119.600 -0.029 0.000 2.144 77 M HA -0.228 4.255 4.480 0.004 0.000 0.260 77 M C 2.241 178.582 176.300 0.069 0.000 1.067 77 M CA 1.779 57.147 55.300 0.113 0.000 1.095 77 M CB -0.934 31.725 32.600 0.099 0.000 1.365 77 M HN 0.273 nan 8.290 nan 0.000 0.406 78 K N -0.344 120.064 120.400 0.012 0.000 2.097 78 K HA -0.133 4.190 4.320 0.004 0.000 0.205 78 K C 2.031 178.648 176.600 0.029 0.000 1.050 78 K CA 1.706 58.001 56.287 0.014 0.000 0.938 78 K CB -0.092 32.397 32.500 -0.019 0.000 0.718 78 K HN 0.593 nan 8.250 nan 0.000 0.442 79 C N -1.542 117.773 119.300 0.026 0.000 3.019 79 C HA 0.297 4.759 4.460 0.004 0.000 0.295 79 C C 0.964 176.013 174.990 0.100 0.000 1.256 79 C CA -0.840 58.206 59.018 0.046 0.000 1.706 79 C CB -0.410 27.339 27.740 0.016 0.000 2.153 79 C HN -0.158 nan 8.230 nan 0.000 0.618 80 V N 3.605 123.600 119.914 0.134 0.000 2.488 80 V HA 0.342 4.465 4.120 0.004 0.000 0.277 80 V C -0.572 175.659 176.094 0.228 0.000 1.046 80 V CA 0.789 63.231 62.300 0.237 0.000 0.986 80 V CB 0.596 32.613 31.823 0.322 0.000 0.989 80 V HN 0.640 nan 8.190 nan 0.000 0.475 81 N N 2.833 121.701 118.700 0.280 0.000 2.572 81 N HA 0.495 5.237 4.740 0.004 0.000 0.287 81 N C -1.296 174.199 175.510 -0.025 0.000 1.136 81 N CA -0.457 52.668 53.050 0.124 0.000 0.900 81 N CB 1.030 39.572 38.487 0.092 0.000 1.484 81 N HN 0.843 nan 8.380 nan 0.000 0.526 82 H N 0.277 119.231 119.070 -0.194 0.000 3.064 82 H HA 0.278 4.837 4.556 0.005 0.000 0.352 82 H C 0.072 175.306 175.328 -0.156 0.000 1.260 82 H CA -0.721 55.147 56.048 -0.299 0.000 1.160 82 H CB 1.318 30.774 29.762 -0.509 0.000 1.879 82 H HN 0.407 nan 8.280 nan 0.000 0.544 83 K N 1.236 121.269 120.400 -0.611 0.000 2.442 83 K HA 0.018 4.341 4.320 0.004 0.000 0.198 83 K C -0.006 176.471 176.600 -0.205 0.000 1.042 83 K CA 1.251 57.327 56.287 -0.352 0.000 0.958 83 K CB 0.205 32.489 32.500 -0.359 0.000 0.766 83 K HN 0.287 nan 8.250 nan 0.000 0.474 84 N N 0.686 119.341 118.700 -0.075 0.000 2.238 84 N HA 0.248 4.991 4.740 0.004 0.000 0.222 84 N C -0.728 174.803 175.510 0.036 0.000 1.133 84 N CA 0.085 53.156 53.050 0.035 0.000 0.854 84 N CB 0.699 39.254 38.487 0.112 0.000 1.041 84 N HN 0.203 nan 8.380 nan 0.000 0.510 85 I N 0.836 121.422 120.570 0.027 0.000 2.582 85 I HA 0.247 4.419 4.170 0.004 0.000 0.292 85 I C -0.161 175.937 176.117 -0.032 0.000 1.066 85 I CA -1.217 60.077 61.300 -0.011 0.000 1.053 85 I CB 2.639 40.663 38.000 0.040 0.000 1.241 85 I HN -0.179 nan 8.210 nan 0.000 0.421 86 I N 5.412 125.941 120.570 -0.068 0.000 3.076 86 I HA 0.043 4.216 4.170 0.004 0.000 0.287 86 I C 0.782 176.896 176.117 -0.005 0.000 1.204 86 I CA 0.671 61.942 61.300 -0.048 0.000 1.370 86 I CB -0.414 37.545 38.000 -0.068 0.000 1.444 86 I HN 0.601 nan 8.210 nan 0.000 0.549 87 G N 7.011 115.812 108.800 0.001 0.000 2.415 87 G HA2 0.414 4.377 3.960 0.004 0.000 0.269 87 G HA3 0.414 4.377 3.960 0.004 0.000 0.269 87 G C -0.664 174.257 174.900 0.035 0.000 1.209 87 G CA -0.804 44.310 45.100 0.024 0.000 0.835 87 G HN 0.721 nan 8.290 nan 0.000 0.534 88 L N 1.541 122.797 121.223 0.055 0.000 2.417 88 L HA 0.423 4.765 4.340 0.004 0.000 0.268 88 L C 0.655 177.558 176.870 0.055 0.000 1.158 88 L CA 0.131 55.007 54.840 0.060 0.000 0.819 88 L CB 0.957 43.057 42.059 0.069 0.000 1.112 88 L HN 0.525 nan 8.230 nan 0.000 0.458 89 L N 2.769 124.032 121.223 0.066 0.000 2.730 89 L HA 0.374 4.717 4.340 0.004 0.000 0.236 89 L C 0.164 177.102 176.870 0.115 0.000 1.061 89 L CA -0.051 54.836 54.840 0.078 0.000 0.898 89 L CB 0.333 42.437 42.059 0.075 0.000 1.270 89 L HN 0.810 nan 8.230 nan 0.000 0.500 90 N N -0.439 118.344 118.700 0.138 0.000 4.251 90 N HA 0.163 4.906 4.740 0.004 0.000 0.189 90 N C -1.985 173.672 175.510 0.245 0.000 1.037 90 N CA -0.232 52.941 53.050 0.205 0.000 1.139 90 N CB 2.290 40.948 38.487 0.286 0.000 1.614 90 N HN -0.157 nan 8.380 nan 0.000 0.802 91 V N 4.751 124.794 119.914 0.215 0.000 2.495 91 V HA 0.904 5.027 4.120 0.004 0.000 0.298 91 V C -1.173 175.085 176.094 0.273 0.000 1.031 91 V CA -0.133 62.258 62.300 0.152 0.000 0.871 91 V CB 0.731 32.600 31.823 0.076 0.000 0.988 91 V HN 0.577 nan 8.190 nan 0.000 0.432 92 F N 2.662 122.736 119.950 0.206 0.000 2.711 92 F HA 0.875 5.405 4.527 0.005 0.000 0.313 92 F C -0.763 175.250 175.800 0.354 0.000 1.141 92 F CA -0.558 57.588 58.000 0.244 0.000 0.941 92 F CB 1.770 40.911 39.000 0.235 0.000 1.349 92 F HN 0.564 nan 8.300 nan 0.000 0.464 93 T N 0.644 115.562 114.554 0.607 0.000 2.916 93 T HA 0.547 4.900 4.350 0.004 0.000 0.298 93 T C -2.589 172.417 174.700 0.510 0.000 1.031 93 T CA -1.761 60.662 62.100 0.538 0.000 0.993 93 T CB 1.988 71.182 68.868 0.544 0.000 1.045 93 T HN 0.474 nan 8.240 nan 0.000 0.454 94 P HA 0.109 nan 4.420 nan 0.000 0.224 94 P C -0.150 177.019 177.300 -0.218 0.000 1.157 94 P CA 0.370 63.219 63.100 -0.417 0.000 0.799 94 P CB 0.141 31.655 31.700 -0.310 0.000 0.809 95 Q N 0.287 120.132 119.800 0.075 0.000 2.286 95 Q HA -0.014 4.328 4.340 0.004 0.000 0.290 95 Q C 1.145 177.234 176.000 0.148 0.000 1.049 95 Q CA 0.875 56.751 55.803 0.121 0.000 0.923 95 Q CB 0.161 29.050 28.738 0.252 0.000 1.183 95 Q HN 0.159 nan 8.270 nan 0.000 0.383 96 K N 0.482 120.933 120.400 0.084 0.000 2.155 96 K HA -0.001 4.322 4.320 0.004 0.000 0.203 96 K C 0.589 177.288 176.600 0.166 0.000 1.052 96 K CA 0.943 57.294 56.287 0.107 0.000 0.948 96 K CB 0.242 32.777 32.500 0.058 0.000 0.728 96 K HN 0.656 nan 8.250 nan 0.000 0.448 97 S N -1.036 114.731 115.700 0.113 0.000 2.685 97 S HA 0.198 4.670 4.470 0.004 0.000 0.282 97 S C 0.533 174.971 174.600 -0.270 0.000 1.159 97 S CA -1.025 57.215 58.200 0.067 0.000 0.833 97 S CB 1.167 64.398 63.200 0.051 0.000 1.151 97 S HN -0.013 nan 8.310 nan 0.000 0.485 98 L N 0.724 121.672 121.223 -0.459 0.000 2.187 98 L HA -0.040 4.302 4.340 0.004 0.000 0.213 98 L C 2.130 178.890 176.870 -0.182 0.000 1.100 98 L CA 2.497 56.945 54.840 -0.655 0.000 0.765 98 L CB -1.100 40.811 42.059 -0.247 0.000 0.904 98 L HN 1.031 nan 8.230 nan 0.000 0.437 99 E N 0.923 121.072 120.200 -0.085 0.000 1.997 99 E HA -0.259 4.094 4.350 0.004 0.000 0.201 99 E C 2.019 178.624 176.600 0.009 0.000 1.011 99 E CA 2.194 58.582 56.400 -0.019 0.000 0.847 99 E CB -0.257 29.442 29.700 -0.002 0.000 0.787 99 E HN 0.595 nan 8.360 nan 0.000 0.472 100 E N 0.339 120.550 120.200 0.017 0.000 2.409 100 E HA -0.167 4.186 4.350 0.004 0.000 0.198 100 E C 0.348 176.988 176.600 0.067 0.000 1.024 100 E CA -0.079 56.341 56.400 0.034 0.000 0.861 100 E CB -0.672 29.045 29.700 0.028 0.000 0.788 100 E HN 0.269 nan 8.360 nan 0.000 0.521 101 F N 3.559 123.434 119.950 -0.124 0.000 2.580 101 F HA -0.123 4.407 4.527 0.004 0.000 0.398 101 F C 0.489 176.398 175.800 0.181 0.000 1.023 101 F CA 0.765 58.699 58.000 -0.110 0.000 1.188 101 F CB 0.261 38.931 39.000 -0.550 0.000 1.005 101 F HN 0.041 nan 8.300 nan 0.000 0.546 102 Q N 1.755 121.333 119.800 -0.369 0.000 1.804 102 Q HA 0.310 4.653 4.340 0.004 0.000 0.181 102 Q C -1.645 174.083 176.000 -0.454 0.000 0.815 102 Q CA -0.455 55.105 55.803 -0.404 0.000 0.870 102 Q CB -0.171 28.423 28.738 -0.240 0.000 1.250 102 Q HN 0.460 nan 8.270 nan 0.000 0.386 103 D N 0.215 120.442 120.400 -0.288 0.000 2.931 103 D HA 0.461 5.104 4.640 0.004 0.000 0.215 103 D C -1.460 174.813 176.300 -0.044 0.000 1.297 103 D CA -0.349 53.527 54.000 -0.207 0.000 0.892 103 D CB 2.626 43.356 40.800 -0.117 0.000 1.642 103 D HN 0.056 nan 8.370 nan 0.000 0.560 104 V N 3.005 122.791 119.914 -0.214 0.000 2.555 104 V HA 0.531 4.653 4.120 0.004 0.000 0.302 104 V C -0.972 174.833 176.094 -0.481 0.000 1.038 104 V CA -0.636 61.589 62.300 -0.125 0.000 0.887 104 V CB 1.513 33.357 31.823 0.035 0.000 0.991 104 V HN 0.427 nan 8.190 nan 0.000 0.434 105 Y N 4.141 124.162 120.300 -0.465 0.000 2.391 105 Y HA 0.688 5.240 4.550 0.004 0.000 0.341 105 Y C -0.104 175.495 175.900 -0.501 0.000 0.965 105 Y CA -0.611 57.105 58.100 -0.638 0.000 1.067 105 Y CB 1.971 39.696 38.460 -1.226 0.000 1.199 105 Y HN 0.447 nan 8.280 nan 0.000 0.450 106 I N 3.963 124.466 120.570 -0.111 0.000 2.406 106 I HA 0.441 4.613 4.170 0.004 0.000 0.290 106 I C -0.886 175.250 176.117 0.031 0.000 0.999 106 I CA -0.949 60.339 61.300 -0.020 0.000 1.124 106 I CB 1.553 39.549 38.000 -0.007 0.000 1.289 106 I HN 0.260 nan 8.210 nan 0.000 0.441 107 V N 7.489 127.446 119.914 0.072 0.000 2.532 107 V HA 0.625 4.748 4.120 0.004 0.000 0.295 107 V C 0.099 176.218 176.094 0.040 0.000 1.041 107 V CA -0.364 61.953 62.300 0.028 0.000 0.926 107 V CB 1.607 33.439 31.823 0.015 0.000 0.992 107 V HN 0.792 nan 8.190 nan 0.000 0.457 108 M N 2.038 121.648 119.600 0.017 0.000 2.773 108 M HA 0.601 5.084 4.480 0.004 0.000 0.270 108 M C -0.833 175.470 176.300 0.004 0.000 1.238 108 M CA -0.960 54.353 55.300 0.022 0.000 0.832 108 M CB 1.984 34.601 32.600 0.028 0.000 1.672 108 M HN 0.640 nan 8.290 nan 0.000 0.480 109 E N 1.312 121.512 120.200 -0.000 0.000 2.437 109 E HA 0.306 4.659 4.350 0.004 0.000 0.263 109 E C -1.191 175.397 176.600 -0.020 0.000 1.030 109 E CA -0.607 55.785 56.400 -0.014 0.000 0.934 109 E CB 0.926 30.613 29.700 -0.021 0.000 0.943 109 E HN 0.551 nan 8.360 nan 0.000 0.444 110 L N 3.386 124.593 121.223 -0.026 0.000 2.265 110 L HA 0.295 4.637 4.340 0.004 0.000 0.289 110 L C -0.823 176.030 176.870 -0.029 0.000 1.033 110 L CA -0.413 54.412 54.840 -0.025 0.000 0.814 110 L CB 1.167 43.212 42.059 -0.024 0.000 1.203 110 L HN 0.591 nan 8.230 nan 0.000 0.423 111 M N 2.659 122.241 119.600 -0.030 0.000 2.444 111 M HA 0.274 4.757 4.480 0.004 0.000 0.319 111 M C 0.679 176.962 176.300 -0.029 0.000 1.183 111 M CA -0.319 54.960 55.300 -0.035 0.000 1.032 111 M CB 1.246 33.820 32.600 -0.043 0.000 1.569 111 M HN 0.505 nan 8.290 nan 0.000 0.468 112 D N 1.184 121.566 120.400 -0.029 0.000 2.149 112 D HA 0.256 4.898 4.640 0.004 0.000 0.201 112 D C 0.124 176.410 176.300 -0.023 0.000 0.972 112 D CA 1.018 55.004 54.000 -0.023 0.000 0.835 112 D CB 0.331 41.118 40.800 -0.021 0.000 0.966 112 D HN 0.655 nan 8.370 nan 0.000 0.476 113 A N -0.473 122.329 122.820 -0.031 0.000 2.549 113 A HA 0.412 4.734 4.320 0.004 0.000 0.297 113 A C -0.883 176.675 177.584 -0.043 0.000 0.983 113 A CA -0.892 51.126 52.037 -0.032 0.000 0.654 113 A CB 0.173 19.158 19.000 -0.025 0.000 1.319 113 A HN 0.120 nan 8.150 nan 0.000 0.428 114 N N 0.004 118.676 118.700 -0.046 0.000 2.328 114 N HA 0.439 5.182 4.740 0.004 0.000 0.277 114 N C 0.563 176.034 175.510 -0.064 0.000 1.286 114 N CA -0.085 52.928 53.050 -0.063 0.000 0.949 114 N CB 0.010 38.457 38.487 -0.067 0.000 1.136 114 N HN 0.543 nan 8.380 nan 0.000 0.550 115 L N -1.143 120.030 121.223 -0.084 0.000 2.554 115 L HA 0.093 4.436 4.340 0.004 0.000 0.226 115 L C 1.689 178.520 176.870 -0.064 0.000 1.137 115 L CA -0.146 54.646 54.840 -0.080 0.000 0.863 115 L CB -0.486 41.509 42.059 -0.107 0.000 0.985 115 L HN 0.624 nan 8.230 nan 0.000 0.451 116 C N 0.471 119.736 119.300 -0.059 0.000 2.382 116 C HA -0.271 4.191 4.460 0.004 0.000 0.274 116 C C 2.738 177.724 174.990 -0.006 0.000 1.180 116 C CA 1.540 60.541 59.018 -0.028 0.000 1.799 116 C CB -0.522 27.209 27.740 -0.015 0.000 2.094 116 C HN 0.611 nan 8.230 nan 0.000 0.468 117 Q N -1.755 118.038 119.800 -0.012 0.000 2.499 117 Q HA 0.102 4.445 4.340 0.004 0.000 0.213 117 Q C 2.158 178.154 176.000 -0.008 0.000 0.929 117 Q CA 0.568 56.368 55.803 -0.004 0.000 0.904 117 Q CB -0.772 27.964 28.738 -0.004 0.000 1.052 117 Q HN 0.351 nan 8.270 nan 0.000 0.589 118 V N 0.914 120.819 119.914 -0.015 0.000 2.418 118 V HA -0.321 3.801 4.120 0.004 0.000 0.258 118 V C 1.693 177.782 176.094 -0.009 0.000 1.088 118 V CA 1.697 63.989 62.300 -0.014 0.000 1.091 118 V CB -0.306 31.504 31.823 -0.023 0.000 0.669 118 V HN 0.346 nan 8.190 nan 0.000 0.461 119 I N -0.206 120.358 120.570 -0.011 0.000 2.226 119 I HA -0.204 3.969 4.170 0.004 0.000 0.245 119 I C 2.530 178.647 176.117 0.000 0.000 1.100 119 I CA 1.510 62.807 61.300 -0.004 0.000 1.374 119 I CB -0.805 37.193 38.000 -0.003 0.000 1.057 119 I HN 0.388 nan 8.210 nan 0.000 0.413 120 Q N 0.100 119.901 119.800 0.002 0.000 1.985 120 Q HA -0.139 4.203 4.340 0.004 0.000 0.207 120 Q C 1.240 177.237 176.000 -0.005 0.000 0.996 120 Q CA 1.013 56.816 55.803 -0.001 0.000 0.851 120 Q CB -0.640 28.098 28.738 0.001 0.000 0.921 120 Q HN 0.425 nan 8.270 nan 0.000 0.418 121 M N 1.039 120.638 119.600 -0.003 0.000 2.189 121 M HA -0.072 4.411 4.480 0.004 0.000 0.285 121 M C 0.413 176.713 176.300 0.000 0.000 1.053 121 M CA 0.515 55.814 55.300 -0.002 0.000 1.091 121 M CB -0.533 32.066 32.600 -0.000 0.000 1.361 121 M HN -0.060 nan 8.290 nan 0.000 0.416 122 E N 2.090 122.291 120.200 0.001 0.000 2.081 122 E HA 0.576 4.928 4.350 0.004 0.000 0.276 122 E C -1.369 175.240 176.600 0.014 0.000 0.950 122 E CA -0.363 56.040 56.400 0.005 0.000 0.776 122 E CB 0.351 30.051 29.700 -0.000 0.000 1.094 122 E HN 0.557 nan 8.360 nan 0.000 0.402 123 L N 1.409 122.649 121.223 0.030 0.000 2.346 123 L HA 0.713 5.056 4.340 0.004 0.000 0.276 123 L C -0.244 176.660 176.870 0.057 0.000 1.006 123 L CA -1.397 53.469 54.840 0.043 0.000 0.817 123 L CB 1.538 43.629 42.059 0.052 0.000 1.272 123 L HN 0.254 nan 8.230 nan 0.000 0.421 124 D N -0.333 120.093 120.400 0.043 0.000 2.363 124 D HA 0.004 4.647 4.640 0.004 0.000 0.240 124 D C 0.947 177.323 176.300 0.126 0.000 1.236 124 D CA -0.015 53.993 54.000 0.014 0.000 0.927 124 D CB 0.354 41.165 40.800 0.018 0.000 1.150 124 D HN 0.557 nan 8.370 nan 0.000 0.458 125 H N 0.105 119.288 119.070 0.188 0.000 2.387 125 H HA -0.107 4.452 4.556 0.005 0.000 0.299 125 H C 1.564 177.022 175.328 0.217 0.000 1.099 125 H CA 1.682 57.881 56.048 0.251 0.000 1.315 125 H CB -0.275 29.655 29.762 0.280 0.000 1.380 125 H HN 0.560 nan 8.280 nan 0.000 0.513 126 E N 0.731 121.129 120.200 0.331 0.000 2.035 126 E HA -0.169 4.184 4.350 0.004 0.000 0.204 126 E C 2.491 179.251 176.600 0.267 0.000 1.025 126 E CA 1.390 58.012 56.400 0.369 0.000 0.835 126 E CB -0.122 29.739 29.700 0.269 0.000 0.764 126 E HN 0.386 nan 8.360 nan 0.000 0.457 127 R N -0.289 120.314 120.500 0.170 0.000 2.092 127 R HA -0.061 4.281 4.340 0.004 0.000 0.231 127 R C 2.450 178.835 176.300 0.141 0.000 1.119 127 R CA 1.436 57.613 56.100 0.129 0.000 0.970 127 R CB -0.324 30.025 30.300 0.082 0.000 0.864 127 R HN 0.276 nan 8.270 nan 0.000 0.440 128 M N 0.863 120.572 119.600 0.183 0.000 2.085 128 M HA -0.180 4.302 4.480 0.004 0.000 0.258 128 M C 2.394 178.809 176.300 0.193 0.000 1.089 128 M CA 2.313 57.727 55.300 0.189 0.000 1.123 128 M CB -0.200 32.564 32.600 0.274 0.000 1.284 128 M HN 0.143 nan 8.290 nan 0.000 0.421 129 S N -0.228 115.595 115.700 0.206 0.000 2.400 129 S HA -0.278 4.194 4.470 0.004 0.000 0.234 129 S C 1.900 176.627 174.600 0.212 0.000 1.049 129 S CA 1.788 59.975 58.200 -0.023 0.000 1.039 129 S CB -1.340 61.477 63.200 -0.638 0.000 0.856 129 S HN 0.727 nan 8.310 nan 0.000 0.465 130 Y N 2.487 122.809 120.300 0.036 0.000 2.109 130 Y HA 0.096 4.649 4.550 0.004 0.000 0.285 130 Y C 2.169 178.023 175.900 -0.077 0.000 1.131 130 Y CA 1.119 59.054 58.100 -0.275 0.000 1.121 130 Y CB -0.930 37.081 38.460 -0.749 0.000 0.987 130 Y HN 0.241 nan 8.280 nan 0.000 0.495 131 L N -0.362 120.735 121.223 -0.209 0.000 2.089 131 L HA -0.317 4.026 4.340 0.004 0.000 0.213 131 L C 2.545 179.317 176.870 -0.164 0.000 1.079 131 L CA 1.540 56.208 54.840 -0.288 0.000 0.758 131 L CB -0.772 41.201 42.059 -0.143 0.000 0.891 131 L HN 0.326 nan 8.230 nan 0.000 0.433 132 L N -1.611 119.598 121.223 -0.025 0.000 1.976 132 L HA -0.283 4.060 4.340 0.004 0.000 0.209 132 L C 2.623 179.507 176.870 0.023 0.000 1.071 132 L CA 1.543 56.395 54.840 0.019 0.000 0.746 132 L CB -0.880 41.241 42.059 0.103 0.000 0.890 132 L HN 0.185 nan 8.230 nan 0.000 0.432 133 Y N 1.150 121.463 120.300 0.022 0.000 2.132 133 Y HA -0.381 4.172 4.550 0.004 0.000 0.280 133 Y C 2.630 178.536 175.900 0.011 0.000 1.193 133 Y CA 2.011 60.167 58.100 0.093 0.000 1.157 133 Y CB -0.384 38.233 38.460 0.262 0.000 0.966 133 Y HN 0.249 nan 8.280 nan 0.000 0.511 134 Q N -0.523 119.146 119.800 -0.218 0.000 2.119 134 Q HA -0.176 4.166 4.340 0.004 0.000 0.201 134 Q C 2.310 178.162 176.000 -0.245 0.000 0.972 134 Q CA 1.831 57.451 55.803 -0.305 0.000 0.847 134 Q CB -0.217 28.314 28.738 -0.344 0.000 0.903 134 Q HN 0.596 nan 8.270 nan 0.000 0.433 135 M N -0.005 119.478 119.600 -0.194 0.000 2.132 135 M HA -0.150 4.333 4.480 0.004 0.000 0.263 135 M C 1.740 177.943 176.300 -0.162 0.000 1.065 135 M CA 1.057 56.265 55.300 -0.153 0.000 1.122 135 M CB -0.171 32.358 32.600 -0.119 0.000 1.365 135 M HN 0.155 nan 8.290 nan 0.000 0.411 136 L N -0.348 120.770 121.223 -0.174 0.000 2.131 136 L HA -0.170 4.173 4.340 0.004 0.000 0.210 136 L C 2.494 179.238 176.870 -0.211 0.000 1.092 136 L CA 1.436 56.177 54.840 -0.166 0.000 0.759 136 L CB -1.070 40.921 42.059 -0.114 0.000 0.903 136 L HN 0.411 nan 8.230 nan 0.000 0.435 137 C N -0.775 118.355 119.300 -0.282 0.000 2.432 137 C HA -0.073 4.390 4.460 0.004 0.000 0.277 137 C C 2.837 177.642 174.990 -0.308 0.000 1.249 137 C CA 0.808 59.677 59.018 -0.249 0.000 1.725 137 C CB -1.482 26.160 27.740 -0.163 0.000 2.028 137 C HN 0.685 nan 8.230 nan 0.000 0.477 138 G N 0.327 109.008 108.800 -0.197 0.000 2.434 138 G HA2 -0.128 3.835 3.960 0.004 0.000 0.214 138 G HA3 -0.128 3.835 3.960 0.004 0.000 0.214 138 G C 1.486 176.302 174.900 -0.140 0.000 1.202 138 G CA 0.765 45.768 45.100 -0.163 0.000 0.788 138 G HN 0.491 nan 8.290 nan 0.000 0.539 139 I N 0.540 121.011 120.570 -0.164 0.000 2.091 139 I HA -0.292 3.880 4.170 0.004 0.000 0.240 139 I C 2.871 178.741 176.117 -0.412 0.000 1.046 139 I CA 1.791 62.931 61.300 -0.267 0.000 1.306 139 I CB -0.224 37.599 38.000 -0.295 0.000 1.018 139 I HN 0.115 nan 8.210 nan 0.000 0.404 140 K N 0.487 120.705 120.400 -0.304 0.000 2.001 140 K HA -0.313 4.010 4.320 0.004 0.000 0.214 140 K C 2.171 178.727 176.600 -0.074 0.000 1.050 140 K CA 2.342 58.517 56.287 -0.186 0.000 0.934 140 K CB -0.672 31.767 32.500 -0.102 0.000 0.718 140 K HN 0.387 nan 8.250 nan 0.000 0.443 141 H N 0.383 119.326 119.070 -0.212 0.000 2.289 141 H HA -0.160 4.399 4.556 0.005 0.000 0.296 141 H C 2.071 177.381 175.328 -0.031 0.000 1.091 141 H CA 2.257 58.201 56.048 -0.173 0.000 1.274 141 H CB -0.441 29.089 29.762 -0.386 0.000 1.364 141 H HN 0.114 nan 8.280 nan 0.000 0.490 142 L N 0.192 121.434 121.223 0.032 0.000 1.997 142 L HA -0.270 4.073 4.340 0.004 0.000 0.216 142 L C 2.369 179.341 176.870 0.170 0.000 1.074 142 L CA 2.200 57.110 54.840 0.117 0.000 0.763 142 L CB -1.152 41.020 42.059 0.188 0.000 0.890 142 L HN 0.461 nan 8.230 nan 0.000 0.434 143 H N -0.885 118.187 119.070 0.003 0.000 2.289 143 H HA -0.117 4.442 4.556 0.005 0.000 0.296 143 H C 2.451 177.758 175.328 -0.034 0.000 1.091 143 H CA 1.547 57.598 56.048 0.006 0.000 1.274 143 H CB -0.950 28.826 29.762 0.022 0.000 1.364 143 H HN 0.516 nan 8.280 nan 0.000 0.490 144 S N -0.141 115.601 115.700 0.070 0.000 2.571 144 S HA 0.024 4.497 4.470 0.004 0.000 0.245 144 S C 1.475 176.031 174.600 -0.072 0.000 0.976 144 S CA 0.561 58.752 58.200 -0.015 0.000 0.954 144 S CB -0.275 62.899 63.200 -0.043 0.000 0.756 144 S HN 0.449 nan 8.310 nan 0.000 0.535 145 A N 0.251 123.023 122.820 -0.079 0.000 3.041 145 A HA 0.696 5.018 4.320 0.004 0.000 0.307 145 A C 1.288 178.858 177.584 -0.022 0.000 1.116 145 A CA -0.162 51.828 52.037 -0.078 0.000 1.001 145 A CB -0.987 17.936 19.000 -0.128 0.000 1.112 145 A HN 1.249 nan 8.150 nan 0.000 0.556 146 G N 0.140 108.930 108.800 -0.017 0.000 2.352 146 G HA2 -0.276 3.687 3.960 0.004 0.000 0.295 146 G HA3 -0.276 3.687 3.960 0.004 0.000 0.295 146 G C 0.127 175.024 174.900 -0.005 0.000 0.991 146 G CA 1.191 46.280 45.100 -0.018 0.000 0.796 146 G HN 0.649 nan 8.290 nan 0.000 0.511 147 I N 0.080 120.667 120.570 0.030 0.000 2.406 147 I HA 0.516 4.688 4.170 0.004 0.000 0.290 147 I C 0.123 176.308 176.117 0.114 0.000 0.999 147 I CA -0.909 60.440 61.300 0.081 0.000 1.124 147 I CB 1.704 39.794 38.000 0.149 0.000 1.289 147 I HN -0.096 nan 8.210 nan 0.000 0.441 148 I N 5.351 125.970 120.570 0.083 0.000 2.418 148 I HA 0.220 4.393 4.170 0.004 0.000 0.287 148 I C 0.983 177.234 176.117 0.224 0.000 1.008 148 I CA -0.582 60.770 61.300 0.087 0.000 1.104 148 I CB 1.892 39.897 38.000 0.009 0.000 1.264 148 I HN 0.662 nan 8.210 nan 0.000 0.438 149 H N 6.522 125.739 119.070 0.245 0.000 2.276 149 H HA -0.015 4.544 4.556 0.004 0.000 0.301 149 H C 1.356 176.761 175.328 0.130 0.000 1.073 149 H CA 2.233 58.388 56.048 0.178 0.000 1.311 149 H CB 0.449 30.296 29.762 0.142 0.000 1.379 149 H HN 0.638 nan 8.280 nan 0.000 0.494 150 R N -1.438 119.283 120.500 0.368 0.000 2.198 150 R HA -0.196 4.146 4.340 0.004 0.000 0.155 150 R C 0.245 176.678 176.300 0.221 0.000 0.877 150 R CA 1.704 57.936 56.100 0.220 0.000 1.870 150 R CB -1.564 28.780 30.300 0.073 0.000 0.812 150 R HN 0.284 nan 8.270 nan 0.000 0.662 151 D N 1.569 122.188 120.400 0.365 0.000 3.168 151 D HA 0.257 4.900 4.640 0.004 0.000 0.255 151 D C -0.638 175.639 176.300 -0.037 0.000 1.314 151 D CA 0.100 54.235 54.000 0.224 0.000 0.900 151 D CB -0.004 40.952 40.800 0.259 0.000 1.072 151 D HN 0.152 nan 8.370 nan 0.000 0.487 152 L N 2.641 123.784 121.223 -0.134 0.000 2.312 152 L HA 0.248 4.591 4.340 0.004 0.000 0.287 152 L C 0.468 177.250 176.870 -0.147 0.000 1.091 152 L CA -0.241 54.420 54.840 -0.298 0.000 0.846 152 L CB 0.119 42.055 42.059 -0.205 0.000 1.219 152 L HN 0.046 nan 8.230 nan 0.000 0.439 153 K N 3.509 123.781 120.400 -0.214 0.000 2.422 153 K HA 0.489 4.812 4.320 0.004 0.000 0.251 153 K C -2.436 173.936 176.600 -0.380 0.000 0.933 153 K CA -1.866 54.216 56.287 -0.342 0.000 0.798 153 K CB 2.374 34.793 32.500 -0.136 0.000 1.238 153 K HN -0.041 nan 8.250 nan 0.000 0.428 154 P HA -0.262 nan 4.420 nan 0.000 0.220 154 P C 1.312 178.491 177.300 -0.201 0.000 1.144 154 P CA 1.357 64.263 63.100 -0.324 0.000 0.800 154 P CB 0.248 31.748 31.700 -0.334 0.000 0.772 155 S N 0.915 116.505 115.700 -0.183 0.000 2.440 155 S HA -0.137 4.335 4.470 0.004 0.000 0.238 155 S C 1.400 175.951 174.600 -0.082 0.000 1.010 155 S CA 1.345 59.489 58.200 -0.093 0.000 0.972 155 S CB -1.242 61.925 63.200 -0.054 0.000 0.774 155 S HN 0.481 nan 8.310 nan 0.000 0.501 156 N N -0.262 118.373 118.700 -0.108 0.000 2.291 156 N HA 0.271 5.014 4.740 0.004 0.000 0.244 156 N C -0.677 174.767 175.510 -0.110 0.000 1.216 156 N CA -0.354 52.645 53.050 -0.085 0.000 0.879 156 N CB 0.353 38.811 38.487 -0.048 0.000 1.167 156 N HN 0.327 nan 8.380 nan 0.000 0.515 157 I N 2.306 122.800 120.570 -0.127 0.000 2.464 157 I HA 0.206 4.379 4.170 0.004 0.000 0.277 157 I C 0.127 176.180 176.117 -0.106 0.000 1.040 157 I CA -1.173 60.050 61.300 -0.129 0.000 1.153 157 I CB 1.507 39.414 38.000 -0.155 0.000 1.274 157 I HN -0.023 nan 8.210 nan 0.000 0.469 158 V N 5.186 125.046 119.914 -0.091 0.000 2.732 158 V HA 0.687 4.809 4.120 0.004 0.000 0.297 158 V C 0.253 176.298 176.094 -0.082 0.000 1.060 158 V CA -0.374 61.880 62.300 -0.076 0.000 1.038 158 V CB 1.286 33.072 31.823 -0.062 0.000 1.003 158 V HN 0.453 nan 8.190 nan 0.000 0.481 159 V N 0.743 120.614 119.914 -0.072 0.000 3.141 159 V HA 0.782 4.905 4.120 0.004 0.000 0.312 159 V C -0.443 175.617 176.094 -0.058 0.000 1.157 159 V CA -1.032 61.224 62.300 -0.074 0.000 1.041 159 V CB 1.730 33.509 31.823 -0.075 0.000 1.071 159 V HN 1.115 nan 8.190 nan 0.000 0.441 160 K N -0.322 120.044 120.400 -0.056 0.000 2.400 160 K HA 0.550 4.873 4.320 0.004 0.000 0.246 160 K C 1.116 177.696 176.600 -0.033 0.000 0.995 160 K CA -0.047 56.215 56.287 -0.042 0.000 0.840 160 K CB 2.267 34.742 32.500 -0.042 0.000 1.293 160 K HN 0.799 nan 8.250 nan 0.000 0.445 161 S N 0.756 116.441 115.700 -0.024 0.000 2.400 161 S HA -0.157 4.315 4.470 0.004 0.000 0.232 161 S C 0.924 175.515 174.600 -0.015 0.000 1.025 161 S CA 2.215 60.405 58.200 -0.017 0.000 0.993 161 S CB -0.349 62.844 63.200 -0.012 0.000 0.808 161 S HN 0.730 nan 8.310 nan 0.000 0.478 162 D N -0.245 120.144 120.400 -0.017 0.000 2.332 162 D HA 0.045 4.688 4.640 0.004 0.000 0.244 162 D C 0.805 177.102 176.300 -0.004 0.000 1.136 162 D CA 0.424 54.417 54.000 -0.012 0.000 0.884 162 D CB -1.408 39.384 40.800 -0.014 0.000 0.906 162 D HN 0.376 nan 8.370 nan 0.000 0.520 163 C N 0.604 119.897 119.300 -0.013 0.000 4.497 163 C HA -0.169 4.294 4.460 0.004 0.000 0.292 163 C C 0.468 175.425 174.990 -0.054 0.000 1.366 163 C CA 0.898 59.908 59.018 -0.014 0.000 1.987 163 C CB -2.986 24.777 27.740 0.039 0.000 1.241 163 C HN 0.655 nan 8.230 nan 0.000 0.788 164 T N 0.146 114.658 114.554 -0.069 0.000 2.882 164 T HA 0.615 4.967 4.350 0.004 0.000 0.287 164 T C -0.363 174.254 174.700 -0.138 0.000 0.992 164 T CA -0.769 61.266 62.100 -0.108 0.000 1.076 164 T CB 2.121 70.946 68.868 -0.071 0.000 0.961 164 T HN 0.668 nan 8.240 nan 0.000 0.490 165 L N 1.875 122.986 121.223 -0.187 0.000 2.346 165 L HA 0.743 5.085 4.340 0.004 0.000 0.274 165 L C -0.680 176.109 176.870 -0.135 0.000 1.007 165 L CA -0.633 54.105 54.840 -0.171 0.000 0.818 165 L CB 1.776 43.699 42.059 -0.226 0.000 1.284 165 L HN 0.904 nan 8.230 nan 0.000 0.424 166 K N 3.828 124.160 120.400 -0.112 0.000 2.533 166 K HA 0.597 4.920 4.320 0.004 0.000 0.284 166 K C -1.437 175.106 176.600 -0.096 0.000 1.025 166 K CA -0.757 55.475 56.287 -0.091 0.000 0.900 166 K CB 2.668 35.121 32.500 -0.078 0.000 1.519 166 K HN 0.469 nan 8.250 nan 0.000 0.432 167 I N 2.275 122.789 120.570 -0.094 0.000 2.441 167 I HA 0.196 4.368 4.170 0.004 0.000 0.295 167 I C 0.980 177.018 176.117 -0.133 0.000 0.994 167 I CA -0.546 60.687 61.300 -0.112 0.000 1.144 167 I CB 1.501 39.440 38.000 -0.102 0.000 1.314 167 I HN 0.500 nan 8.210 nan 0.000 0.445 168 L N 3.294 124.451 121.223 -0.111 0.000 2.022 168 L HA -0.077 4.266 4.340 0.004 0.000 0.204 168 L C 0.580 177.345 176.870 -0.174 0.000 1.076 168 L CA 1.514 56.291 54.840 -0.105 0.000 0.749 168 L CB -0.081 41.945 42.059 -0.055 0.000 0.903 168 L HN 0.775 nan 8.230 nan 0.000 0.439 169 D N -2.707 117.622 120.400 -0.119 0.000 2.668 169 D HA 0.213 4.856 4.640 0.004 0.000 0.249 169 D C -0.308 175.672 176.300 -0.533 0.000 1.150 169 D CA -0.482 53.386 54.000 -0.221 0.000 1.090 169 D CB 0.207 41.033 40.800 0.042 0.000 1.244 169 D HN -0.053 nan 8.370 nan 0.000 0.636 170 F N -1.013 118.785 119.950 -0.254 0.000 2.775 170 F HA 0.505 5.034 4.527 0.004 0.000 0.313 170 F C 1.676 176.979 175.800 -0.828 0.000 1.121 170 F CA -0.328 57.346 58.000 -0.544 0.000 1.206 170 F CB 0.569 39.440 39.000 -0.215 0.000 1.052 170 F HN 0.629 nan 8.300 nan 0.000 0.524 171 G N 2.088 110.596 108.800 -0.485 0.000 2.702 171 G HA2 -0.392 3.570 3.960 0.004 0.000 0.342 171 G HA3 -0.392 3.570 3.960 0.004 0.000 0.342 171 G C 1.378 176.254 174.900 -0.041 0.000 1.258 171 G CA 1.112 46.146 45.100 -0.109 0.000 0.990 171 G HN 0.267 nan 8.290 nan 0.000 0.548 172 L N 0.921 122.138 121.223 -0.010 0.000 1.948 172 L HA 0.286 4.629 4.340 0.004 0.000 0.212 172 L C 1.984 178.847 176.870 -0.012 0.000 1.074 172 L CA 1.606 56.445 54.840 -0.003 0.000 0.753 172 L CB -1.723 40.334 42.059 -0.002 0.000 0.888 172 L HN 2.263 nan 8.230 nan 0.000 0.432 173 A N 0.231 123.049 122.820 -0.002 0.000 2.435 173 A HA -0.142 4.181 4.320 0.004 0.000 0.686 173 A C 0.019 177.615 177.584 0.020 0.000 0.139 173 A CA 0.741 52.784 52.037 0.012 0.000 0.030 173 A CB -0.580 18.408 19.000 -0.020 0.000 3.973 173 A HN 0.562 nan 8.150 nan 0.000 0.548 189 R N 0.296 120.513 120.500 -0.471 0.000 2.087 189 R HA -0.012 4.330 4.340 0.004 0.000 0.037 189 R C -0.389 175.868 176.300 -0.071 0.000 0.654 189 R CA 0.600 56.567 56.100 -0.221 0.000 2.197 189 R CB -1.389 28.794 30.300 -0.195 0.000 0.826 189 R HN 0.377 nan 8.270 nan 0.000 0.561 190 Y N -0.302 120.002 120.300 0.007 0.000 2.516 190 Y HA 0.227 4.779 4.550 0.004 0.000 0.291 190 Y C 1.161 176.996 175.900 -0.110 0.000 1.131 190 Y CA 0.856 58.903 58.100 -0.087 0.000 1.281 190 Y CB -0.525 37.761 38.460 -0.289 0.000 1.013 190 Y HN 0.121 nan 8.280 nan 0.000 0.554 191 Y N -0.213 120.249 120.300 0.269 0.000 2.466 191 Y HA 0.192 4.745 4.550 0.004 0.000 0.272 191 Y C 1.108 177.184 175.900 0.294 0.000 1.169 191 Y CA -0.478 57.777 58.100 0.259 0.000 1.285 191 Y CB 0.093 38.633 38.460 0.133 0.000 1.078 191 Y HN -0.165 nan 8.280 nan 0.000 0.523 192 R N 0.601 121.310 120.500 0.348 0.000 2.528 192 R HA 0.594 4.937 4.340 0.004 0.000 0.271 192 R C 0.020 176.502 176.300 0.303 0.000 1.056 192 R CA -0.326 55.940 56.100 0.278 0.000 1.117 192 R CB 0.732 31.123 30.300 0.150 0.000 1.085 192 R HN 0.106 nan 8.270 nan 0.000 0.530 193 A N 2.475 125.385 122.820 0.150 0.000 2.264 193 A HA 0.358 4.681 4.320 0.004 0.000 0.304 193 A C -1.842 175.588 177.584 -0.256 0.000 1.100 193 A CA -1.612 50.288 52.037 -0.228 0.000 0.839 193 A CB 0.329 19.285 19.000 -0.073 0.000 1.121 193 A HN 0.479 nan 8.150 nan 0.000 0.496 194 P HA -0.180 nan 4.420 nan 0.000 0.216 194 P C 0.783 178.051 177.300 -0.054 0.000 1.153 194 P CA 1.768 64.790 63.100 -0.130 0.000 0.858 194 P CB 0.080 31.741 31.700 -0.066 0.000 0.789 195 E N -1.008 119.171 120.200 -0.035 0.000 2.219 195 E HA -0.136 4.217 4.350 0.004 0.000 0.198 195 E C 1.737 178.330 176.600 -0.011 0.000 0.998 195 E CA 1.000 57.419 56.400 0.033 0.000 0.818 195 E CB -0.554 29.214 29.700 0.113 0.000 0.741 195 E HN 0.141 nan 8.360 nan 0.000 0.477 196 V N 0.329 120.216 119.914 -0.045 0.000 2.672 196 V HA -0.113 4.010 4.120 0.004 0.000 0.242 196 V C 1.979 178.038 176.094 -0.058 0.000 1.059 196 V CA 0.467 62.721 62.300 -0.077 0.000 1.081 196 V CB -0.150 31.627 31.823 -0.076 0.000 0.752 196 V HN 0.215 nan 8.190 nan 0.000 0.472 197 I N 0.602 121.155 120.570 -0.028 0.000 2.052 197 I HA -0.261 3.911 4.170 0.004 0.000 0.235 197 I C 2.347 178.429 176.117 -0.058 0.000 1.046 197 I CA 2.149 63.451 61.300 0.003 0.000 1.308 197 I CB -1.070 36.977 38.000 0.079 0.000 1.031 197 I HN 0.245 nan 8.210 nan 0.000 0.395 198 L N 0.214 121.357 121.223 -0.133 0.000 2.376 198 L HA 0.054 4.396 4.340 0.004 0.000 0.219 198 L C 0.920 177.702 176.870 -0.147 0.000 1.133 198 L CA 0.639 55.349 54.840 -0.217 0.000 0.816 198 L CB -0.923 40.916 42.059 -0.368 0.000 0.933 198 L HN 0.576 nan 8.230 nan 0.000 0.449 199 G N 1.068 109.807 108.800 -0.102 0.000 2.905 199 G HA2 -0.192 3.771 3.960 0.004 0.000 0.245 199 G HA3 -0.192 3.771 3.960 0.004 0.000 0.245 199 G C -0.637 174.229 174.900 -0.056 0.000 1.004 199 G CA -0.016 45.038 45.100 -0.077 0.000 1.089 199 G HN 0.197 nan 8.290 nan 0.000 0.456 200 M N 0.353 119.948 119.600 -0.009 0.000 3.517 200 M HA 0.637 5.120 4.480 0.004 0.000 0.293 200 M C 0.779 177.150 176.300 0.119 0.000 1.404 200 M CA -0.428 54.888 55.300 0.025 0.000 0.837 200 M CB 0.591 33.191 32.600 0.000 0.000 1.756 200 M HN 1.034 nan 8.290 nan 0.000 0.474 201 G N 0.773 109.638 108.800 0.107 0.000 2.380 201 G HA2 0.379 4.342 3.960 0.004 0.000 0.242 201 G HA3 0.379 4.342 3.960 0.004 0.000 0.242 201 G C -1.447 173.573 174.900 0.199 0.000 1.298 201 G CA 0.067 45.245 45.100 0.130 0.000 0.878 201 G HN 0.720 nan 8.290 nan 0.000 0.542 202 Y N 0.678 120.991 120.300 0.023 0.000 2.373 202 Y HA 0.719 5.273 4.550 0.007 0.000 0.336 202 Y C -0.036 175.878 175.900 0.023 0.000 0.979 202 Y CA -1.615 56.503 58.100 0.031 0.000 1.080 202 Y CB 1.565 40.043 38.460 0.030 0.000 1.190 202 Y HN 0.240 nan 8.280 nan 0.000 0.446 203 K N 2.204 122.589 120.400 -0.025 0.000 2.632 203 K HA 0.248 4.571 4.320 0.004 0.000 0.267 203 K C 0.914 177.485 176.600 -0.050 0.000 1.028 203 K CA -0.419 55.808 56.287 -0.100 0.000 1.045 203 K CB 0.567 33.056 32.500 -0.019 0.000 1.400 203 K HN 0.977 nan 8.250 nan 0.000 0.522 204 E N 1.211 121.374 120.200 -0.062 0.000 2.072 204 E HA -0.172 4.180 4.350 0.004 0.000 0.191 204 E C 1.121 177.789 176.600 0.113 0.000 0.985 204 E CA 0.893 57.232 56.400 -0.101 0.000 0.801 204 E CB -0.209 29.439 29.700 -0.088 0.000 0.750 204 E HN 0.490 nan 8.360 nan 0.000 0.452 205 N N 2.340 121.130 118.700 0.150 0.000 2.680 205 N HA -0.103 4.640 4.740 0.004 0.000 0.197 205 N C 1.538 177.189 175.510 0.234 0.000 1.288 205 N CA 0.325 53.496 53.050 0.201 0.000 0.924 205 N CB -0.051 38.527 38.487 0.152 0.000 1.025 205 N HN 0.070 nan 8.380 nan 0.000 0.447 206 V N 0.932 120.991 119.914 0.242 0.000 2.358 206 V HA -0.181 3.941 4.120 0.004 0.000 0.246 206 V C 1.061 177.340 176.094 0.310 0.000 1.047 206 V CA 1.981 64.445 62.300 0.275 0.000 1.035 206 V CB -0.430 31.585 31.823 0.321 0.000 0.658 206 V HN 0.183 nan 8.190 nan 0.000 0.452 207 D N -0.033 120.563 120.400 0.327 0.000 2.378 207 D HA -0.012 4.631 4.640 0.004 0.000 0.227 207 D C 1.853 178.294 176.300 0.237 0.000 1.012 207 D CA 0.507 54.682 54.000 0.291 0.000 0.905 207 D CB 0.102 41.093 40.800 0.319 0.000 0.895 207 D HN 0.410 nan 8.370 nan 0.000 0.532 208 I N -0.140 120.583 120.570 0.255 0.000 2.617 208 I HA -0.137 4.035 4.170 0.004 0.000 0.256 208 I C 2.210 178.465 176.117 0.229 0.000 1.167 208 I CA 0.430 61.848 61.300 0.196 0.000 1.469 208 I CB -0.597 37.513 38.000 0.184 0.000 1.098 208 I HN 0.258 nan 8.210 nan 0.000 0.436 209 W N 2.111 123.496 121.300 0.141 0.000 2.354 209 W HA -0.224 4.438 4.660 0.004 0.000 0.315 209 W C 2.502 179.136 176.519 0.193 0.000 1.206 209 W CA 1.777 59.220 57.345 0.164 0.000 1.290 209 W CB -0.158 29.399 29.460 0.160 0.000 1.152 209 W HN 0.085 nan 8.180 nan 0.000 0.489 210 S N 1.067 116.990 115.700 0.371 0.000 2.359 210 S HA -0.251 4.222 4.470 0.004 0.000 0.223 210 S C 1.827 176.509 174.600 0.138 0.000 1.039 210 S CA 2.105 60.472 58.200 0.279 0.000 1.042 210 S CB -1.109 62.226 63.200 0.225 0.000 0.915 210 S HN 0.148 nan 8.310 nan 0.000 0.439 211 V N 2.067 122.029 119.914 0.081 0.000 2.252 211 V HA -0.214 3.909 4.120 0.004 0.000 0.249 211 V C 2.717 178.812 176.094 0.001 0.000 1.056 211 V CA 2.028 64.342 62.300 0.023 0.000 1.022 211 V CB -1.826 30.004 31.823 0.012 0.000 0.641 211 V HN 0.604 nan 8.190 nan 0.000 0.445 212 G N -0.569 108.208 108.800 -0.038 0.000 2.631 212 G HA2 -0.364 3.599 3.960 0.004 0.000 0.219 212 G HA3 -0.364 3.599 3.960 0.004 0.000 0.219 212 G C 1.729 176.585 174.900 -0.074 0.000 1.214 212 G CA 1.735 46.772 45.100 -0.106 0.000 0.785 212 G HN 0.547 nan 8.290 nan 0.000 0.596 213 C N 0.566 119.823 119.300 -0.071 0.000 2.359 213 C HA -0.147 4.316 4.460 0.004 0.000 0.279 213 C C 2.790 177.849 174.990 0.115 0.000 1.191 213 C CA 0.916 59.970 59.018 0.060 0.000 1.764 213 C CB -1.390 26.491 27.740 0.234 0.000 2.026 213 C HN 0.516 nan 8.230 nan 0.000 0.442 214 I N 0.479 121.157 120.570 0.180 0.000 2.121 214 I HA -0.425 3.748 4.170 0.004 0.000 0.243 214 I C 2.718 178.848 176.117 0.021 0.000 1.047 214 I CA 2.492 63.845 61.300 0.088 0.000 1.308 214 I CB -0.638 37.343 38.000 -0.032 0.000 1.015 214 I HN 0.501 nan 8.210 nan 0.000 0.410 215 M N 0.728 120.323 119.600 -0.010 0.000 2.065 215 M HA -0.186 4.296 4.480 0.004 0.000 0.259 215 M C 2.238 178.462 176.300 -0.127 0.000 1.069 215 M CA 2.538 57.813 55.300 -0.041 0.000 1.110 215 M CB -0.605 31.969 32.600 -0.043 0.000 1.328 215 M HN 0.327 nan 8.290 nan 0.000 0.405 216 G N -0.219 108.480 108.800 -0.168 0.000 2.453 216 G HA2 -0.266 3.697 3.960 0.004 0.000 0.215 216 G HA3 -0.266 3.697 3.960 0.004 0.000 0.215 216 G C 1.258 176.096 174.900 -0.104 0.000 1.201 216 G CA 0.842 45.754 45.100 -0.313 0.000 0.784 216 G HN 0.565 nan 8.290 nan 0.000 0.545 217 E N -0.020 120.177 120.200 -0.005 0.000 2.393 217 E HA -0.140 4.213 4.350 0.004 0.000 0.201 217 E C 2.148 178.756 176.600 0.015 0.000 1.025 217 E CA 0.752 57.170 56.400 0.031 0.000 0.856 217 E CB -0.166 29.628 29.700 0.155 0.000 0.771 217 E HN 0.552 nan 8.360 nan 0.000 0.526 218 M N -0.874 118.712 119.600 -0.022 0.000 2.466 218 M HA 0.067 4.550 4.480 0.004 0.000 0.265 218 M C 1.793 178.065 176.300 -0.047 0.000 1.122 218 M CA 0.576 55.864 55.300 -0.020 0.000 1.157 218 M CB 0.314 32.909 32.600 -0.007 0.000 1.352 218 M HN 0.027 nan 8.290 nan 0.000 0.464 219 I N -0.912 119.586 120.570 -0.120 0.000 2.556 219 I HA -0.108 4.065 4.170 0.004 0.000 0.251 219 I C 2.127 178.155 176.117 -0.148 0.000 1.105 219 I CA 0.526 61.708 61.300 -0.198 0.000 1.436 219 I CB -0.444 37.299 38.000 -0.428 0.000 1.139 219 I HN 0.100 nan 8.210 nan 0.000 0.438 220 K N 1.712 122.083 120.400 -0.049 0.000 2.160 220 K HA -0.124 4.199 4.320 0.004 0.000 0.206 220 K C 1.265 177.844 176.600 -0.034 0.000 1.047 220 K CA 1.488 57.793 56.287 0.030 0.000 0.930 220 K CB -0.572 31.989 32.500 0.102 0.000 0.720 220 K HN 0.450 nan 8.250 nan 0.000 0.450 221 G N -1.795 106.984 108.800 -0.034 0.000 2.149 221 G HA2 -0.121 3.841 3.960 0.004 0.000 0.235 221 G HA3 -0.121 3.841 3.960 0.004 0.000 0.235 221 G C 0.211 175.097 174.900 -0.024 0.000 1.018 221 G CA 0.255 45.337 45.100 -0.030 0.000 0.728 221 G HN 0.818 nan 8.290 nan 0.000 0.508 222 G N -1.911 106.876 108.800 -0.022 0.000 2.498 222 G HA2 0.561 4.524 3.960 0.004 0.000 0.301 222 G HA3 0.561 4.524 3.960 0.004 0.000 0.301 222 G C -0.259 174.608 174.900 -0.054 0.000 1.577 222 G CA 0.115 45.197 45.100 -0.030 0.000 0.868 222 G HN 1.335 nan 8.290 nan 0.000 0.599 223 V N 2.886 122.772 119.914 -0.047 0.000 2.890 223 V HA -0.163 3.960 4.120 0.004 0.000 0.294 223 V C 2.075 178.019 176.094 -0.250 0.000 1.165 223 V CA 0.753 62.982 62.300 -0.118 0.000 1.302 223 V CB -0.027 31.688 31.823 -0.180 0.000 0.820 223 V HN 0.708 nan 8.190 nan 0.000 0.468 224 L N 4.483 125.493 121.223 -0.355 0.000 1.994 224 L HA -0.027 4.315 4.340 0.004 0.000 0.208 224 L C 0.613 176.911 176.870 -0.953 0.000 1.071 224 L CA 1.798 56.196 54.840 -0.737 0.000 0.745 224 L CB -0.057 41.392 42.059 -1.017 0.000 0.892 224 L HN 0.592 nan 8.230 nan 0.000 0.431 225 F N -1.305 118.585 119.950 -0.100 0.000 2.552 225 F HA 0.370 4.900 4.527 0.005 0.000 0.369 225 F C -2.010 173.651 175.800 -0.230 0.000 1.112 225 F CA -2.526 55.413 58.000 -0.101 0.000 1.129 225 F CB 0.285 39.303 39.000 0.031 0.000 1.360 225 F HN -0.202 nan 8.300 nan 0.000 0.473 226 P HA 0.235 nan 4.420 nan 0.000 0.215 226 P C 0.192 177.248 177.300 -0.406 0.000 1.173 226 P CA 0.586 63.324 63.100 -0.604 0.000 0.663 226 P CB 0.168 31.646 31.700 -0.371 0.000 0.720 227 G N -1.985 106.691 108.800 -0.206 0.000 3.019 227 G HA2 -0.077 3.886 3.960 0.004 0.000 0.686 227 G HA3 -0.077 3.886 3.960 0.004 0.000 0.686 227 G C 0.665 175.581 174.900 0.025 0.000 1.056 227 G CA 0.008 45.084 45.100 -0.040 0.000 0.774 227 G HN 0.492 nan 8.290 nan 0.000 0.583 228 T N -1.420 113.159 114.554 0.041 0.000 2.904 228 T HA 0.238 4.590 4.350 0.004 0.000 0.267 228 T C 0.662 175.432 174.700 0.115 0.000 1.059 228 T CA 1.972 64.117 62.100 0.075 0.000 1.137 228 T CB 0.212 69.107 68.868 0.045 0.000 0.879 228 T HN 0.589 nan 8.240 nan 0.000 0.467 229 D N -0.250 120.206 120.400 0.093 0.000 2.559 229 D HA 0.292 4.935 4.640 0.004 0.000 0.250 229 D C 0.847 177.200 176.300 0.089 0.000 1.135 229 D CA -0.716 53.343 54.000 0.100 0.000 0.955 229 D CB 1.040 41.835 40.800 -0.009 0.000 1.442 229 D HN 0.251 nan 8.370 nan 0.000 0.471 230 H N 0.040 119.153 119.070 0.072 0.000 2.543 230 H HA 0.022 4.580 4.556 0.004 0.000 0.286 230 H C 1.242 176.609 175.328 0.067 0.000 1.037 230 H CA 0.948 57.040 56.048 0.073 0.000 1.250 230 H CB 0.020 29.797 29.762 0.025 0.000 1.373 230 H HN 0.306 nan 8.280 nan 0.000 0.580 231 I N 0.852 121.138 120.570 -0.473 0.000 2.364 231 I HA -0.133 4.040 4.170 0.004 0.000 0.241 231 I C 2.171 178.273 176.117 -0.026 0.000 1.082 231 I CA 1.142 62.243 61.300 -0.331 0.000 1.401 231 I CB -0.168 37.556 38.000 -0.460 0.000 1.126 231 I HN 0.094 nan 8.210 nan 0.000 0.429 232 D N 0.538 120.927 120.400 -0.019 0.000 2.309 232 D HA -0.249 4.394 4.640 0.004 0.000 0.212 232 D C 1.993 178.336 176.300 0.072 0.000 0.968 232 D CA 1.026 55.057 54.000 0.051 0.000 0.882 232 D CB 0.166 40.984 40.800 0.030 0.000 0.918 232 D HN 0.255 nan 8.370 nan 0.000 0.503 233 Q N -0.648 119.213 119.800 0.102 0.000 2.033 233 Q HA -0.099 4.243 4.340 0.004 0.000 0.196 233 Q C 2.044 178.139 176.000 0.158 0.000 0.970 233 Q CA 1.242 57.136 55.803 0.152 0.000 0.828 233 Q CB -0.805 28.066 28.738 0.221 0.000 0.895 233 Q HN 0.558 nan 8.270 nan 0.000 0.440 234 W N 1.106 122.414 121.300 0.013 0.000 2.363 234 W HA -0.145 4.517 4.660 0.004 0.000 0.296 234 W C 1.423 177.974 176.519 0.053 0.000 1.212 234 W CA 1.593 58.947 57.345 0.015 0.000 1.260 234 W CB -0.357 29.110 29.460 0.012 0.000 1.131 234 W HN 0.388 nan 8.180 nan 0.000 0.530 235 N N 0.590 119.339 118.700 0.081 0.000 2.058 235 N HA -0.220 4.523 4.740 0.004 0.000 0.191 235 N C 1.791 177.197 175.510 -0.173 0.000 1.037 235 N CA 1.714 54.767 53.050 0.006 0.000 0.848 235 N CB -0.212 38.371 38.487 0.160 0.000 1.021 235 N HN 0.106 nan 8.380 nan 0.000 0.422 236 K N 0.313 120.652 120.400 -0.101 0.000 2.280 236 K HA -0.055 4.268 4.320 0.004 0.000 0.202 236 K C 1.887 178.426 176.600 -0.102 0.000 1.047 236 K CA 0.637 56.871 56.287 -0.088 0.000 0.942 236 K CB 0.182 32.689 32.500 0.011 0.000 0.739 236 K HN 0.122 nan 8.250 nan 0.000 0.457 237 V N 1.361 121.115 119.914 -0.266 0.000 2.407 237 V HA -0.182 3.940 4.120 0.004 0.000 0.245 237 V C 2.150 177.971 176.094 -0.456 0.000 1.041 237 V CA 1.111 63.106 62.300 -0.508 0.000 1.040 237 V CB -0.300 31.139 31.823 -0.640 0.000 0.671 237 V HN 0.204 nan 8.190 nan 0.000 0.455 238 I N 0.539 120.764 120.570 -0.575 0.000 2.133 238 I HA -0.193 3.979 4.170 0.004 0.000 0.238 238 I C 2.561 178.510 176.117 -0.280 0.000 1.074 238 I CA 1.869 62.897 61.300 -0.452 0.000 1.342 238 I CB -1.197 36.541 38.000 -0.437 0.000 1.053 238 I HN 0.523 nan 8.210 nan 0.000 0.404 239 E N 0.932 120.885 120.200 -0.411 0.000 2.072 239 E HA -0.309 4.043 4.350 0.004 0.000 0.218 239 E C 2.162 178.639 176.600 -0.205 0.000 1.051 239 E CA 2.135 58.181 56.400 -0.589 0.000 0.880 239 E CB -0.142 29.169 29.700 -0.649 0.000 0.783 239 E HN 0.427 nan 8.360 nan 0.000 0.473 240 Q N 0.150 119.917 119.800 -0.054 0.000 1.948 240 Q HA -0.177 4.166 4.340 0.004 0.000 0.205 240 Q C 2.589 178.640 176.000 0.086 0.000 0.992 240 Q CA 1.788 57.673 55.803 0.137 0.000 0.849 240 Q CB -0.408 28.435 28.738 0.176 0.000 0.918 240 Q HN 0.446 nan 8.270 nan 0.000 0.421 241 L N -1.147 120.070 121.223 -0.009 0.000 1.961 241 L HA -0.056 4.287 4.340 0.004 0.000 0.209 241 L C 0.966 177.803 176.870 -0.055 0.000 1.075 241 L CA 1.149 55.967 54.840 -0.037 0.000 0.749 241 L CB -0.291 41.778 42.059 0.017 0.000 0.890 241 L HN 0.405 nan 8.230 nan 0.000 0.433 242 G N -0.786 107.974 108.800 -0.068 0.000 2.158 242 G HA2 0.107 4.070 3.960 0.004 0.000 0.238 242 G HA3 0.107 4.070 3.960 0.004 0.000 0.238 242 G C -0.429 174.462 174.900 -0.015 0.000 1.723 242 G CA -0.429 44.647 45.100 -0.041 0.000 0.911 242 G HN 0.147 nan 8.290 nan 0.000 0.741 243 T N 1.423 115.989 114.554 0.021 0.000 2.867 243 T HA 0.321 4.674 4.350 0.004 0.000 0.290 243 T C -1.986 172.780 174.700 0.110 0.000 1.025 243 T CA -0.351 61.792 62.100 0.071 0.000 1.146 243 T CB 0.504 69.419 68.868 0.079 0.000 1.024 243 T HN 0.317 nan 8.240 nan 0.000 0.519 244 P HA 0.180 nan 4.420 nan 0.000 0.262 244 P C 0.531 177.970 177.300 0.233 0.000 1.199 244 P CA -0.644 62.629 63.100 0.287 0.000 0.763 244 P CB -0.254 31.834 31.700 0.648 0.000 0.790 245 C N 4.204 123.604 119.300 0.168 0.000 2.517 245 C HA 0.055 4.518 4.460 0.004 0.000 0.403 245 C C -0.791 174.297 174.990 0.164 0.000 1.467 245 C CA -1.199 57.899 59.018 0.132 0.000 1.542 245 C CB -0.974 26.827 27.740 0.102 0.000 2.482 245 C HN 0.546 nan 8.230 nan 0.000 0.610 246 P HA -0.323 nan 4.420 nan 0.000 0.229 246 P C 1.572 178.934 177.300 0.103 0.000 1.152 246 P CA 2.898 66.057 63.100 0.098 0.000 0.915 246 P CB -0.038 31.698 31.700 0.061 0.000 0.784 247 E N -1.617 118.651 120.200 0.113 0.000 2.086 247 E HA -0.277 4.076 4.350 0.004 0.000 0.200 247 E C 1.928 178.617 176.600 0.148 0.000 1.012 247 E CA 1.456 57.922 56.400 0.111 0.000 0.812 247 E CB -1.559 28.209 29.700 0.112 0.000 0.743 247 E HN 0.240 nan 8.360 nan 0.000 0.453 248 F N 1.492 121.471 119.950 0.048 0.000 2.146 248 F HA -0.075 4.454 4.527 0.003 0.000 0.298 248 F C 2.207 178.037 175.800 0.049 0.000 1.096 248 F CA 1.472 59.504 58.000 0.053 0.000 1.275 248 F CB -0.202 38.844 39.000 0.076 0.000 1.008 248 F HN -0.049 nan 8.300 nan 0.000 0.480 249 M N 0.442 120.049 119.600 0.011 0.000 2.128 249 M HA -0.306 4.177 4.480 0.004 0.000 0.253 249 M C 1.982 178.167 176.300 -0.192 0.000 1.079 249 M CA 1.761 57.006 55.300 -0.091 0.000 1.082 249 M CB -1.239 31.383 32.600 0.036 0.000 1.335 249 M HN 0.113 nan 8.290 nan 0.000 0.401 250 K N 0.525 120.850 120.400 -0.125 0.000 2.147 250 K HA -0.087 4.236 4.320 0.004 0.000 0.205 250 K C 1.756 178.252 176.600 -0.174 0.000 1.049 250 K CA 1.039 57.258 56.287 -0.113 0.000 0.936 250 K CB -0.567 31.901 32.500 -0.054 0.000 0.722 250 K HN 0.490 nan 8.250 nan 0.000 0.446 251 K N 0.645 120.888 120.400 -0.261 0.000 2.442 251 K HA -0.086 4.237 4.320 0.004 0.000 0.199 251 K C 0.390 176.799 176.600 -0.318 0.000 1.044 251 K CA 0.341 56.463 56.287 -0.276 0.000 0.941 251 K CB -0.257 32.035 32.500 -0.348 0.000 0.759 251 K HN -0.022 nan 8.250 nan 0.000 0.472 252 L N 1.610 122.612 121.223 -0.369 0.000 2.417 252 L HA 0.053 4.396 4.340 0.004 0.000 0.268 252 L C 0.874 177.629 176.870 -0.191 0.000 1.158 252 L CA 0.397 55.051 54.840 -0.310 0.000 0.819 252 L CB 0.366 42.231 42.059 -0.323 0.000 1.112 252 L HN 0.065 nan 8.230 nan 0.000 0.458 253 Q N 4.099 123.797 119.800 -0.170 0.000 2.624 253 Q HA -0.048 4.295 4.340 0.004 0.000 0.256 253 Q C -1.386 174.555 176.000 -0.098 0.000 1.119 253 Q CA -0.688 55.044 55.803 -0.117 0.000 0.995 253 Q CB 0.442 29.114 28.738 -0.110 0.000 1.318 253 Q HN 0.408 nan 8.270 nan 0.000 0.534 254 P HA -0.207 nan 4.420 nan 0.000 0.213 254 P C 1.150 178.425 177.300 -0.042 0.000 1.170 254 P CA 2.423 65.493 63.100 -0.052 0.000 0.893 254 P CB -0.268 31.409 31.700 -0.039 0.000 0.784 255 T N -1.951 112.579 114.554 -0.039 0.000 2.788 255 T HA -0.067 4.286 4.350 0.004 0.000 0.268 255 T C 2.034 176.726 174.700 -0.014 0.000 1.044 255 T CA 1.381 63.469 62.100 -0.020 0.000 1.139 255 T CB -1.543 67.312 68.868 -0.022 0.000 0.867 255 T HN -0.106 nan 8.240 nan 0.000 0.454 256 V N 1.357 121.231 119.914 -0.066 0.000 2.667 256 V HA 0.017 4.140 4.120 0.004 0.000 0.252 256 V C 2.901 178.961 176.094 -0.057 0.000 1.065 256 V CA 1.498 63.738 62.300 -0.100 0.000 1.083 256 V CB -0.864 30.822 31.823 -0.228 0.000 0.692 256 V HN 0.457 nan 8.190 nan 0.000 0.468 257 R N 0.124 120.584 120.500 -0.066 0.000 2.075 257 R HA -0.142 4.201 4.340 0.004 0.000 0.232 257 R C 2.373 178.681 176.300 0.013 0.000 1.126 257 R CA 1.948 58.020 56.100 -0.048 0.000 0.963 257 R CB -0.394 29.865 30.300 -0.068 0.000 0.858 257 R HN 0.525 nan 8.270 nan 0.000 0.435 258 T N 0.539 115.107 114.554 0.022 0.000 2.580 258 T HA -0.254 4.098 4.350 0.004 0.000 0.265 258 T C 1.397 176.131 174.700 0.057 0.000 1.063 258 T CA 1.854 63.974 62.100 0.032 0.000 1.170 258 T CB -0.775 68.115 68.868 0.036 0.000 0.863 258 T HN 0.373 nan 8.240 nan 0.000 0.418 259 Y N 2.046 122.339 120.300 -0.011 0.000 1.997 259 Y HA -0.311 4.241 4.550 0.004 0.000 0.265 259 Y C 2.367 178.307 175.900 0.068 0.000 1.193 259 Y CA 1.771 59.882 58.100 0.019 0.000 1.106 259 Y CB -0.980 37.481 38.460 0.002 0.000 0.940 259 Y HN 0.012 nan 8.280 nan 0.000 0.494 260 V N 0.519 120.549 119.914 0.193 0.000 2.252 260 V HA -0.357 3.766 4.120 0.004 0.000 0.249 260 V C 2.166 178.278 176.094 0.031 0.000 1.056 260 V CA 2.442 64.866 62.300 0.207 0.000 1.022 260 V CB -0.808 31.213 31.823 0.330 0.000 0.641 260 V HN 0.468 nan 8.190 nan 0.000 0.445 261 E N 0.289 120.499 120.200 0.017 0.000 2.333 261 E HA -0.165 4.188 4.350 0.004 0.000 0.198 261 E C 1.570 178.127 176.600 -0.070 0.000 1.007 261 E CA 0.869 57.258 56.400 -0.019 0.000 0.845 261 E CB -0.162 29.533 29.700 -0.009 0.000 0.766 261 E HN 0.623 nan 8.360 nan 0.000 0.507 262 N N 0.580 119.208 118.700 -0.119 0.000 2.336 262 N HA 0.025 4.768 4.740 0.004 0.000 0.189 262 N C -0.000 175.389 175.510 -0.202 0.000 1.113 262 N CA 0.297 53.259 53.050 -0.147 0.000 0.858 262 N CB 0.435 38.833 38.487 -0.148 0.000 0.970 262 N HN 0.083 nan 8.380 nan 0.000 0.471 263 R N 1.159 121.520 120.500 -0.231 0.000 2.536 263 R HA 0.424 4.767 4.340 0.004 0.000 0.279 263 R C -2.139 173.963 176.300 -0.330 0.000 1.001 263 R CA -1.476 54.464 56.100 -0.268 0.000 1.027 263 R CB 0.070 30.233 30.300 -0.228 0.000 1.096 263 R HN -0.075 nan 8.270 nan 0.000 0.502 264 P HA -0.079 nan 4.420 nan 0.000 0.272 264 P C -0.775 176.131 177.300 -0.657 0.000 1.243 264 P CA -0.119 62.651 63.100 -0.549 0.000 0.803 264 P CB 0.459 31.793 31.700 -0.610 0.000 0.974 265 K N 1.043 121.193 120.400 -0.416 0.000 2.292 265 K HA 0.159 4.481 4.320 0.004 0.000 0.290 265 K C -1.002 175.478 176.600 -0.200 0.000 1.083 265 K CA 0.146 56.278 56.287 -0.258 0.000 0.918 265 K CB -0.424 31.995 32.500 -0.135 0.000 1.089 265 K HN 0.286 nan 8.250 nan 0.000 0.473 266 Y N 2.724 122.972 120.300 -0.087 0.000 2.960 266 Y HA 0.289 4.842 4.550 0.004 0.000 0.343 266 Y C 0.834 176.641 175.900 -0.155 0.000 1.106 266 Y CA -1.196 56.825 58.100 -0.132 0.000 1.221 266 Y CB 0.763 39.149 38.460 -0.123 0.000 1.232 266 Y HN 0.689 nan 8.280 nan 0.000 0.577 267 A N 1.298 124.101 122.820 -0.028 0.000 2.263 267 A HA 0.348 4.671 4.320 0.004 0.000 0.205 267 A C 1.813 179.301 177.584 -0.159 0.000 1.226 267 A CA 0.891 52.883 52.037 -0.073 0.000 0.810 267 A CB -1.154 17.802 19.000 -0.074 0.000 0.784 267 A HN 0.961 nan 8.150 nan 0.000 0.486 268 G N -1.427 107.218 108.800 -0.259 0.000 2.564 268 G HA2 -0.227 3.735 3.960 0.004 0.000 0.273 268 G HA3 -0.227 3.735 3.960 0.004 0.000 0.273 268 G C -0.207 174.253 174.900 -0.734 0.000 1.242 268 G CA 0.548 45.413 45.100 -0.392 0.000 0.951 268 G HN 0.829 nan 8.290 nan 0.000 0.564 269 Y N -0.305 119.909 120.300 -0.144 0.000 2.677 269 Y HA 0.644 5.197 4.550 0.004 0.000 0.334 269 Y C 0.757 176.542 175.900 -0.192 0.000 1.154 269 Y CA -0.298 57.711 58.100 -0.151 0.000 1.070 269 Y CB 1.376 39.724 38.460 -0.188 0.000 1.294 269 Y HN 1.042 nan 8.280 nan 0.000 0.475 270 S N -0.592 115.130 115.700 0.037 0.000 2.652 270 S HA 0.353 4.826 4.470 0.004 0.000 0.270 270 S C 0.074 174.627 174.600 -0.078 0.000 1.243 270 S CA -0.556 57.655 58.200 0.019 0.000 0.999 270 S CB 0.424 63.680 63.200 0.092 0.000 0.973 270 S HN 0.505 nan 8.310 nan 0.000 0.544 271 F N 0.986 120.980 119.950 0.073 0.000 2.699 271 F HA 0.055 4.585 4.527 0.005 0.000 0.298 271 F C 2.254 178.128 175.800 0.124 0.000 1.154 271 F CA 0.469 58.529 58.000 0.100 0.000 1.457 271 F CB -0.220 38.873 39.000 0.155 0.000 1.106 271 F HN 0.588 nan 8.300 nan 0.000 0.585 272 E N 0.555 120.880 120.200 0.208 0.000 2.086 272 E HA -0.083 4.269 4.350 0.004 0.000 0.190 272 E C 1.827 178.479 176.600 0.087 0.000 0.975 272 E CA 0.876 57.374 56.400 0.164 0.000 0.813 272 E CB -0.377 29.400 29.700 0.127 0.000 0.768 272 E HN 0.427 nan 8.360 nan 0.000 0.457 273 K N 0.627 121.040 120.400 0.020 0.000 2.186 273 K HA 0.141 4.464 4.320 0.004 0.000 0.202 273 K C 2.439 178.934 176.600 -0.176 0.000 1.052 273 K CA 0.206 56.463 56.287 -0.050 0.000 0.965 273 K CB 0.085 32.572 32.500 -0.022 0.000 0.746 273 K HN -0.004 nan 8.250 nan 0.000 0.457 274 L N 0.091 121.155 121.223 -0.265 0.000 1.976 274 L HA -0.101 4.242 4.340 0.004 0.000 0.209 274 L C 0.507 177.031 176.870 -0.577 0.000 1.071 274 L CA 1.160 55.666 54.840 -0.555 0.000 0.746 274 L CB -0.036 41.545 42.059 -0.796 0.000 0.890 274 L HN 0.044 nan 8.230 nan 0.000 0.432 275 F N 0.736 120.654 119.950 -0.054 0.000 2.319 275 F HA 0.328 4.858 4.527 0.004 0.000 0.356 275 F C -1.916 173.875 175.800 -0.014 0.000 1.100 275 F CA -3.598 54.367 58.000 -0.059 0.000 1.220 275 F CB -0.353 38.677 39.000 0.051 0.000 1.506 275 F HN -0.098 nan 8.300 nan 0.000 0.512 276 P HA 0.013 nan 4.420 nan 0.000 0.269 276 P C 0.036 177.397 177.300 0.102 0.000 1.217 276 P CA 0.073 63.213 63.100 0.066 0.000 0.783 276 P CB 1.370 33.067 31.700 -0.006 0.000 0.898 277 D N 0.291 120.799 120.400 0.181 0.000 2.263 277 D HA -0.115 4.528 4.640 0.004 0.000 0.208 277 D C 1.804 178.207 176.300 0.172 0.000 0.971 277 D CA 0.836 55.011 54.000 0.292 0.000 0.867 277 D CB -0.647 40.277 40.800 0.206 0.000 0.929 277 D HN 0.053 nan 8.370 nan 0.000 0.492 278 V N 0.843 120.792 119.914 0.058 0.000 2.282 278 V HA -0.267 3.856 4.120 0.004 0.000 0.249 278 V C 2.380 178.448 176.094 -0.043 0.000 1.057 278 V CA 1.354 63.661 62.300 0.012 0.000 1.032 278 V CB -0.620 31.195 31.823 -0.013 0.000 0.645 278 V HN 0.295 nan 8.190 nan 0.000 0.447 279 L N -1.769 119.356 121.223 -0.164 0.000 2.349 279 L HA -0.097 4.245 4.340 0.004 0.000 0.220 279 L C 0.960 177.638 176.870 -0.320 0.000 1.130 279 L CA 0.910 55.572 54.840 -0.296 0.000 0.791 279 L CB -0.393 41.389 42.059 -0.461 0.000 0.918 279 L HN 0.224 nan 8.230 nan 0.000 0.444 280 F N -0.476 119.500 119.950 0.043 0.000 2.403 280 F HA 0.471 5.001 4.527 0.004 0.000 0.326 280 F C -1.432 174.367 175.800 -0.001 0.000 1.099 280 F CA -2.503 55.524 58.000 0.044 0.000 1.036 280 F CB -0.359 38.709 39.000 0.114 0.000 1.336 280 F HN -0.249 nan 8.300 nan 0.000 0.497 288 K N -0.054 120.375 120.400 0.047 0.000 2.329 288 K HA 0.394 4.716 4.320 0.004 0.000 0.198 288 K C 1.656 178.263 176.600 0.012 0.000 1.085 288 K CA 0.814 57.124 56.287 0.038 0.000 0.961 288 K CB 0.021 32.536 32.500 0.025 0.000 0.971 288 K HN 0.335 nan 8.250 nan 0.000 0.502 289 L N -1.354 119.863 121.223 -0.010 0.000 2.209 289 L HA 0.192 4.534 4.340 0.004 0.000 0.207 289 L C 1.755 178.562 176.870 -0.105 0.000 1.094 289 L CA 0.760 55.572 54.840 -0.048 0.000 0.790 289 L CB -0.227 41.808 42.059 -0.041 0.000 0.932 289 L HN -0.176 nan 8.230 nan 0.000 0.447 290 K N 1.606 121.961 120.400 -0.075 0.000 2.077 290 K HA -0.219 4.104 4.320 0.004 0.000 0.213 290 K C 2.223 178.515 176.600 -0.515 0.000 1.051 290 K CA 2.050 58.239 56.287 -0.163 0.000 0.929 290 K CB -0.720 31.791 32.500 0.018 0.000 0.715 290 K HN 0.563 nan 8.250 nan 0.000 0.451 291 A N 0.889 123.456 122.820 -0.422 0.000 2.070 291 A HA -0.134 4.189 4.320 0.004 0.000 0.220 291 A C 2.161 179.216 177.584 -0.880 0.000 1.159 291 A CA 2.191 53.703 52.037 -0.875 0.000 0.656 291 A CB -0.356 18.325 19.000 -0.532 0.000 0.800 291 A HN 0.470 nan 8.150 nan 0.000 0.453 292 S N -1.748 113.698 115.700 -0.423 0.000 2.503 292 S HA 0.003 4.476 4.470 0.004 0.000 0.215 292 S C 1.836 176.296 174.600 -0.234 0.000 1.003 292 S CA 0.657 58.711 58.200 -0.244 0.000 0.910 292 S CB -0.175 62.967 63.200 -0.097 0.000 0.790 292 S HN 0.620 nan 8.310 nan 0.000 0.514 293 Q N 1.072 120.703 119.800 -0.282 0.000 2.123 293 Q HA 0.100 4.442 4.340 0.004 0.000 0.199 293 Q C 2.123 177.955 176.000 -0.280 0.000 0.966 293 Q CA 1.248 56.944 55.803 -0.177 0.000 0.845 293 Q CB -0.375 28.294 28.738 -0.115 0.000 0.907 293 Q HN 0.746 nan 8.270 nan 0.000 0.439 294 A N 0.140 122.495 122.820 -0.776 0.000 2.067 294 A HA -0.077 4.246 4.320 0.004 0.000 0.217 294 A C 1.922 179.163 177.584 -0.571 0.000 1.156 294 A CA 0.799 52.118 52.037 -1.197 0.000 0.683 294 A CB -0.207 17.728 19.000 -1.774 0.000 0.808 294 A HN 0.242 nan 8.150 nan 0.000 0.455 295 R N -0.213 120.070 120.500 -0.361 0.000 2.062 295 R HA -0.088 4.254 4.340 0.004 0.000 0.226 295 R C 1.857 178.058 176.300 -0.165 0.000 1.125 295 R CA 1.415 57.450 56.100 -0.107 0.000 0.966 295 R CB -0.335 29.993 30.300 0.046 0.000 0.861 295 R HN 0.515 nan 8.270 nan 0.000 0.433 296 D N -0.112 120.208 120.400 -0.134 0.000 2.172 296 D HA -0.217 4.426 4.640 0.004 0.000 0.196 296 D C 1.672 177.877 176.300 -0.158 0.000 0.999 296 D CA 1.058 55.006 54.000 -0.086 0.000 0.856 296 D CB 0.010 40.844 40.800 0.057 0.000 0.934 296 D HN 0.156 nan 8.370 nan 0.000 0.453 297 L N -0.015 121.008 121.223 -0.332 0.000 2.027 297 L HA 0.004 4.347 4.340 0.004 0.000 0.206 297 L C 2.129 178.795 176.870 -0.340 0.000 1.074 297 L CA 1.415 55.904 54.840 -0.586 0.000 0.745 297 L CB -0.640 40.941 42.059 -0.796 0.000 0.898 297 L HN 0.191 nan 8.230 nan 0.000 0.433 298 L N -0.369 120.682 121.223 -0.286 0.000 2.012 298 L HA -0.220 4.123 4.340 0.004 0.000 0.210 298 L C 2.514 179.141 176.870 -0.406 0.000 1.073 298 L CA 1.604 56.336 54.840 -0.181 0.000 0.748 298 L CB -0.804 41.273 42.059 0.031 0.000 0.891 298 L HN 0.543 nan 8.230 nan 0.000 0.431 299 S N -0.888 114.273 115.700 -0.897 0.000 2.584 299 S HA -0.124 4.348 4.470 0.004 0.000 0.240 299 S C 1.356 175.657 174.600 -0.500 0.000 0.975 299 S CA 0.845 58.191 58.200 -1.422 0.000 0.949 299 S CB -0.213 62.306 63.200 -1.135 0.000 0.761 299 S HN 0.477 nan 8.310 nan 0.000 0.536 300 K N -0.868 119.365 120.400 -0.279 0.000 2.521 300 K HA 0.393 4.716 4.320 0.004 0.000 0.213 300 K C 1.351 177.934 176.600 -0.028 0.000 1.223 300 K CA 0.039 56.265 56.287 -0.102 0.000 1.013 300 K CB 0.167 32.626 32.500 -0.069 0.000 1.017 300 K HN 0.337 nan 8.250 nan 0.000 0.591 301 M N 0.457 120.025 119.600 -0.054 0.000 2.567 301 M HA 0.227 4.710 4.480 0.004 0.000 0.261 301 M C -0.276 176.027 176.300 0.004 0.000 1.180 301 M CA 0.566 55.864 55.300 -0.004 0.000 1.143 301 M CB 0.937 33.504 32.600 -0.055 0.000 1.319 301 M HN -0.056 nan 8.290 nan 0.000 0.490 302 L N 2.050 123.266 121.223 -0.012 0.000 2.556 302 L HA 0.342 4.685 4.340 0.004 0.000 0.245 302 L C -1.299 175.776 176.870 0.341 0.000 1.174 302 L CA -0.695 54.072 54.840 -0.122 0.000 1.117 302 L CB 0.529 42.623 42.059 0.058 0.000 1.409 302 L HN -0.094 nan 8.230 nan 0.000 0.411 303 V N 2.374 122.651 119.914 0.605 0.000 2.409 303 V HA 0.238 4.360 4.120 0.004 0.000 0.290 303 V C 1.212 177.559 176.094 0.421 0.000 1.017 303 V CA -0.412 62.155 62.300 0.445 0.000 0.841 303 V CB 1.799 33.753 31.823 0.219 0.000 1.003 303 V HN 0.491 nan 8.190 nan 0.000 0.426 304 I N 1.194 121.870 120.570 0.176 0.000 2.163 304 I HA -0.120 4.053 4.170 0.004 0.000 0.243 304 I C 1.318 177.168 176.117 -0.445 0.000 1.085 304 I CA 1.307 62.452 61.300 -0.259 0.000 1.347 304 I CB 0.037 37.934 38.000 -0.171 0.000 1.044 304 I HN 0.645 nan 8.210 nan 0.000 0.408 305 D N 1.634 121.699 120.400 -0.559 0.000 2.357 305 D HA 0.123 4.766 4.640 0.004 0.000 0.265 305 D C 1.206 177.314 176.300 -0.321 0.000 1.334 305 D CA 0.396 53.865 54.000 -0.884 0.000 0.984 305 D CB 1.138 41.582 40.800 -0.592 0.000 1.077 305 D HN 0.230 nan 8.370 nan 0.000 0.514 306 A N 3.269 125.964 122.820 -0.207 0.000 2.009 306 A HA -0.272 4.051 4.320 0.004 0.000 0.222 306 A C 2.126 179.729 177.584 0.032 0.000 1.175 306 A CA 2.241 54.275 52.037 -0.004 0.000 0.651 306 A CB -0.593 18.449 19.000 0.069 0.000 0.815 306 A HN 0.625 nan 8.150 nan 0.000 0.459 307 S N -1.645 114.065 115.700 0.018 0.000 2.555 307 S HA 0.012 4.485 4.470 0.004 0.000 0.230 307 S C 1.108 175.730 174.600 0.036 0.000 0.978 307 S CA 1.067 59.293 58.200 0.043 0.000 0.934 307 S CB 0.053 63.291 63.200 0.063 0.000 0.766 307 S HN 0.467 nan 8.310 nan 0.000 0.533 308 K N 0.700 121.114 120.400 0.023 0.000 2.447 308 K HA 0.294 4.616 4.320 0.004 0.000 0.205 308 K C 0.174 176.810 176.600 0.060 0.000 1.059 308 K CA -0.148 56.161 56.287 0.037 0.000 1.065 308 K CB 0.413 32.928 32.500 0.024 0.000 0.885 308 K HN 0.383 nan 8.250 nan 0.000 0.545 309 R N 1.665 122.215 120.500 0.082 0.000 2.390 309 R HA 0.261 4.604 4.340 0.004 0.000 0.291 309 R C 0.277 176.638 176.300 0.101 0.000 1.070 309 R CA -0.282 55.891 56.100 0.123 0.000 1.014 309 R CB 0.528 30.940 30.300 0.186 0.000 1.007 309 R HN 0.087 nan 8.270 nan 0.000 0.466 310 I N 2.259 122.882 120.570 0.087 0.000 3.161 310 I HA -0.081 4.092 4.170 0.004 0.000 0.284 310 I C -0.446 175.724 176.117 0.088 0.000 1.252 310 I CA 0.753 62.096 61.300 0.072 0.000 1.374 310 I CB 0.777 38.806 38.000 0.049 0.000 1.359 310 I HN 0.678 nan 8.210 nan 0.000 0.606 311 S N 4.069 119.817 115.700 0.080 0.000 2.621 311 S HA 0.280 4.752 4.470 0.004 0.000 0.302 311 S C 0.960 175.608 174.600 0.080 0.000 1.093 311 S CA -0.922 57.332 58.200 0.089 0.000 1.017 311 S CB 1.956 65.205 63.200 0.081 0.000 1.077 311 S HN 0.535 nan 8.310 nan 0.000 0.517 312 V N 1.648 121.611 119.914 0.082 0.000 2.250 312 V HA -0.254 3.869 4.120 0.004 0.000 0.250 312 V C 1.829 177.958 176.094 0.058 0.000 1.060 312 V CA 2.214 64.544 62.300 0.050 0.000 1.030 312 V CB -0.887 30.945 31.823 0.015 0.000 0.643 312 V HN 0.759 nan 8.190 nan 0.000 0.445 313 D N -0.138 120.302 120.400 0.066 0.000 2.108 313 D HA -0.190 4.453 4.640 0.004 0.000 0.190 313 D C 2.221 178.556 176.300 0.057 0.000 0.995 313 D CA 1.622 55.662 54.000 0.066 0.000 0.834 313 D CB -0.371 40.465 40.800 0.061 0.000 0.967 313 D HN 0.459 nan 8.370 nan 0.000 0.446 314 E N 0.172 120.406 120.200 0.057 0.000 2.130 314 E HA -0.151 4.201 4.350 0.004 0.000 0.196 314 E C 1.913 178.569 176.600 0.093 0.000 0.998 314 E CA 1.285 57.721 56.400 0.061 0.000 0.806 314 E CB -0.406 29.333 29.700 0.065 0.000 0.738 314 E HN 0.309 nan 8.360 nan 0.000 0.459 315 A N 0.225 123.100 122.820 0.092 0.000 1.898 315 A HA -0.123 4.199 4.320 0.004 0.000 0.216 315 A C 2.154 179.829 177.584 0.152 0.000 1.181 315 A CA 1.156 53.258 52.037 0.110 0.000 0.620 315 A CB -0.629 18.411 19.000 0.066 0.000 0.819 315 A HN 0.231 nan 8.150 nan 0.000 0.442 316 L N -0.759 120.542 121.223 0.130 0.000 2.265 316 L HA -0.171 4.171 4.340 0.004 0.000 0.215 316 L C 2.486 179.419 176.870 0.105 0.000 1.117 316 L CA 0.838 55.790 54.840 0.186 0.000 0.782 316 L CB -0.289 41.892 42.059 0.203 0.000 0.914 316 L HN 0.321 nan 8.230 nan 0.000 0.441 317 Q N -1.406 118.413 119.800 0.032 0.000 2.398 317 Q HA 0.012 4.354 4.340 0.004 0.000 0.204 317 Q C 0.428 176.427 176.000 -0.002 0.000 0.932 317 Q CA 0.266 56.032 55.803 -0.061 0.000 0.916 317 Q CB -0.237 28.453 28.738 -0.079 0.000 1.024 317 Q HN 0.460 nan 8.270 nan 0.000 0.504 318 H N 2.706 121.779 119.070 0.004 0.000 3.092 318 H HA -0.056 4.502 4.556 0.004 0.000 0.332 318 H C -1.295 174.043 175.328 0.016 0.000 1.029 318 H CA -0.293 55.767 56.048 0.020 0.000 1.376 318 H CB 0.931 30.731 29.762 0.062 0.000 1.329 318 H HN -0.050 nan 8.280 nan 0.000 0.598 319 P HA -0.189 nan 4.420 nan 0.000 0.228 319 P C 0.704 178.019 177.300 0.024 0.000 1.151 319 P CA 1.213 64.207 63.100 -0.176 0.000 0.770 319 P CB 0.050 31.595 31.700 -0.259 0.000 0.786 320 Y N 0.368 120.754 120.300 0.142 0.000 2.503 320 Y HA 0.085 4.637 4.550 0.004 0.000 0.278 320 Y C 1.957 177.930 175.900 0.122 0.000 1.111 320 Y CA 0.678 58.858 58.100 0.134 0.000 1.270 320 Y CB -0.021 38.563 38.460 0.206 0.000 1.063 320 Y HN -0.233 nan 8.280 nan 0.000 0.548 321 I N -0.869 119.783 120.570 0.137 0.000 3.883 321 I HA -0.032 4.141 4.170 0.004 0.000 0.305 321 I C 1.943 178.153 176.117 0.154 0.000 1.247 321 I CA 0.414 61.812 61.300 0.162 0.000 1.350 321 I CB -1.324 36.854 38.000 0.296 0.000 1.194 321 I HN 0.234 nan 8.210 nan 0.000 0.441 322 N N 1.598 120.347 118.700 0.082 0.000 2.132 322 N HA -0.186 4.556 4.740 0.004 0.000 0.191 322 N C 1.885 177.360 175.510 -0.058 0.000 1.015 322 N CA 1.571 54.634 53.050 0.022 0.000 0.864 322 N CB 0.323 38.768 38.487 -0.070 0.000 1.006 322 N HN 0.042 nan 8.380 nan 0.000 0.430 323 V N 0.000 119.763 119.914 -0.252 0.000 2.252 323 V HA -0.296 3.826 4.120 0.004 0.000 0.255 323 V C 1.390 177.182 176.094 -0.502 0.000 1.071 323 V CA 2.224 64.217 62.300 -0.512 0.000 1.050 323 V CB -0.886 30.359 31.823 -0.964 0.000 0.654 323 V HN 0.529 nan 8.190 nan 0.000 0.448 324 W N -2.528 118.608 121.300 -0.273 0.000 3.047 324 W HA 0.245 4.907 4.660 0.004 0.000 0.250 324 W C 1.106 177.240 176.519 -0.642 0.000 1.314 324 W CA -0.817 56.198 57.345 -0.550 0.000 1.540 324 W CB -0.366 28.580 29.460 -0.856 0.000 1.127 324 W HN 0.196 nan 8.180 nan 0.000 0.679 325 Y N 3.175 123.366 120.300 -0.181 0.000 3.053 325 Y HA -0.088 4.465 4.550 0.004 0.000 0.346 325 Y C 0.133 176.109 175.900 0.126 0.000 1.279 325 Y CA 0.704 58.885 58.100 0.136 0.000 1.513 325 Y CB 0.310 38.852 38.460 0.138 0.000 1.295 325 Y HN -0.063 nan 8.280 nan 0.000 0.642 326 D N 6.457 126.587 120.400 -0.450 0.000 2.301 326 D HA 0.139 4.782 4.640 0.004 0.000 0.203 326 D C -2.301 173.708 176.300 -0.485 0.000 1.300 326 D CA -1.232 52.540 54.000 -0.380 0.000 0.899 326 D CB 1.284 42.053 40.800 -0.050 0.000 1.597 326 D HN 0.275 nan 8.370 nan 0.000 0.538 327 P HA -0.231 nan 4.420 nan 0.000 0.217 327 P C 1.318 178.567 177.300 -0.086 0.000 1.151 327 P CA 1.470 64.407 63.100 -0.271 0.000 0.849 327 P CB 0.132 31.759 31.700 -0.121 0.000 0.787 328 S N -0.546 115.117 115.700 -0.062 0.000 2.382 328 S HA -0.177 4.296 4.470 0.004 0.000 0.228 328 S C 1.885 176.501 174.600 0.027 0.000 1.027 328 S CA 1.108 59.303 58.200 -0.009 0.000 0.991 328 S CB -0.889 62.302 63.200 -0.016 0.000 0.823 328 S HN 0.281 nan 8.310 nan 0.000 0.469 329 E N 1.717 121.940 120.200 0.038 0.000 2.052 329 E HA 0.294 4.646 4.350 0.004 0.000 0.192 329 E C 2.584 179.303 176.600 0.199 0.000 0.958 329 E CA 0.512 56.993 56.400 0.136 0.000 0.835 329 E CB -0.538 29.247 29.700 0.141 0.000 0.811 329 E HN 0.496 nan 8.360 nan 0.000 0.462 330 A N 1.781 124.656 122.820 0.091 0.000 1.849 330 A HA -0.207 4.116 4.320 0.004 0.000 0.216 330 A C 1.300 178.935 177.584 0.085 0.000 1.225 330 A CA 1.444 53.526 52.037 0.075 0.000 0.653 330 A CB -0.690 18.409 19.000 0.164 0.000 0.844 330 A HN 0.104 nan 8.150 nan 0.000 0.453 331 E N 0.418 120.672 120.200 0.091 0.000 1.842 331 E HA 0.517 4.870 4.350 0.004 0.000 0.278 331 E C -0.157 176.504 176.600 0.101 0.000 1.171 331 E CA 0.494 56.956 56.400 0.104 0.000 1.127 331 E CB -0.157 29.614 29.700 0.117 0.000 1.100 331 E HN 0.571 nan 8.360 nan 0.000 0.456 332 A N 3.904 126.805 122.820 0.135 0.000 2.264 332 A HA 0.624 4.947 4.320 0.004 0.000 0.304 332 A C -2.148 175.546 177.584 0.183 0.000 1.100 332 A CA -1.455 50.687 52.037 0.175 0.000 0.839 332 A CB 0.304 19.445 19.000 0.235 0.000 1.121 332 A HN 0.356 nan 8.150 nan 0.000 0.496 333 P HA 0.329 nan 4.420 nan 0.000 0.282 333 P C -2.720 174.669 177.300 0.148 0.000 1.262 333 P CA -1.153 62.024 63.100 0.129 0.000 0.773 333 P CB 0.038 31.799 31.700 0.100 0.000 0.879 334 P HA -0.003 nan 4.420 nan 0.000 0.263 334 P C -1.722 175.591 177.300 0.021 0.000 1.175 334 P CA -0.395 62.693 63.100 -0.020 0.000 0.761 334 P CB -0.549 31.138 31.700 -0.021 0.000 0.794 335 P HA -0.071 nan 4.420 nan 0.000 0.202 335 P C -0.105 177.216 177.300 0.034 0.000 1.171 335 P CA 1.498 64.632 63.100 0.056 0.000 0.925 335 P CB 0.200 31.929 31.700 0.047 0.000 0.760 336 K N -3.700 116.706 120.400 0.009 0.000 2.809 336 K HA 0.379 4.702 4.320 0.004 0.000 0.293 336 K C -1.263 175.334 176.600 -0.005 0.000 1.061 336 K CA -0.629 55.661 56.287 0.007 0.000 0.837 336 K CB 0.061 32.568 32.500 0.013 0.000 1.524 336 K HN -0.020 nan 8.250 nan 0.000 0.370 348 T N 1.900 116.411 114.554 -0.072 0.000 2.802 348 T HA 0.069 4.422 4.350 0.004 0.000 0.305 348 T C 1.731 176.513 174.700 0.136 0.000 1.053 348 T CA -0.204 61.921 62.100 0.042 0.000 1.058 348 T CB 0.342 69.204 68.868 -0.010 0.000 0.988 348 T HN 0.572 nan 8.240 nan 0.000 0.539 349 I N 1.875 122.590 120.570 0.241 0.000 2.113 349 I HA -0.163 4.010 4.170 0.004 0.000 0.242 349 I C 2.148 178.394 176.117 0.215 0.000 1.064 349 I CA 2.231 63.729 61.300 0.330 0.000 1.320 349 I CB -0.965 37.161 38.000 0.210 0.000 1.028 349 I HN 0.835 nan 8.210 nan 0.000 0.406 350 E N 1.226 121.473 120.200 0.078 0.000 2.085 350 E HA -0.257 4.096 4.350 0.004 0.000 0.194 350 E C 2.082 178.648 176.600 -0.058 0.000 0.994 350 E CA 1.840 58.239 56.400 -0.001 0.000 0.801 350 E CB -0.253 29.438 29.700 -0.015 0.000 0.743 350 E HN 0.596 nan 8.360 nan 0.000 0.453 351 E N -1.124 119.000 120.200 -0.126 0.000 2.153 351 E HA -0.192 4.160 4.350 0.004 0.000 0.194 351 E C 1.832 178.254 176.600 -0.297 0.000 0.988 351 E CA 1.164 57.412 56.400 -0.252 0.000 0.811 351 E CB -0.248 29.225 29.700 -0.379 0.000 0.746 351 E HN 0.433 nan 8.360 nan 0.000 0.466 352 W N 1.222 122.496 121.300 -0.043 0.000 2.381 352 W HA -0.096 4.567 4.660 0.004 0.000 0.321 352 W C 2.490 178.958 176.519 -0.085 0.000 1.196 352 W CA 0.655 57.961 57.345 -0.066 0.000 1.304 352 W CB -0.257 29.198 29.460 -0.009 0.000 1.166 352 W HN -0.070 nan 8.180 nan 0.000 0.473 353 K N 0.863 121.250 120.400 -0.021 0.000 2.097 353 K HA -0.317 4.006 4.320 0.004 0.000 0.214 353 K C 1.678 178.292 176.600 0.024 0.000 1.052 353 K CA 2.350 58.375 56.287 -0.437 0.000 0.932 353 K CB -0.295 31.733 32.500 -0.787 0.000 0.716 353 K HN 0.239 nan 8.250 nan 0.000 0.455 354 E N 0.359 120.560 120.200 0.001 0.000 2.047 354 E HA -0.176 4.177 4.350 0.004 0.000 0.191 354 E C 2.172 178.827 176.600 0.091 0.000 0.987 354 E CA 1.316 57.745 56.400 0.048 0.000 0.799 354 E CB -0.083 29.612 29.700 -0.008 0.000 0.752 354 E HN 0.283 nan 8.360 nan 0.000 0.449 355 L N 0.793 122.059 121.223 0.071 0.000 1.943 355 L HA -0.246 4.097 4.340 0.004 0.000 0.215 355 L C 2.443 179.490 176.870 0.295 0.000 1.074 355 L CA 0.784 55.704 54.840 0.133 0.000 0.759 355 L CB -0.674 41.368 42.059 -0.028 0.000 0.888 355 L HN 0.195 nan 8.230 nan 0.000 0.433 356 I N -0.424 120.393 120.570 0.412 0.000 2.091 356 I HA -0.418 3.754 4.170 0.004 0.000 0.240 356 I C 2.478 178.762 176.117 0.278 0.000 1.046 356 I CA 1.832 63.403 61.300 0.452 0.000 1.306 356 I CB -1.530 36.806 38.000 0.561 0.000 1.018 356 I HN 0.283 nan 8.210 nan 0.000 0.404 357 Y N 1.734 121.994 120.300 -0.067 0.000 2.081 357 Y HA -0.349 4.204 4.550 0.004 0.000 0.280 357 Y C 2.826 178.556 175.900 -0.283 0.000 1.163 357 Y CA 2.334 60.032 58.100 -0.670 0.000 1.135 357 Y CB -0.117 37.714 38.460 -1.047 0.000 0.970 357 Y HN 0.088 nan 8.280 nan 0.000 0.498 358 K N 0.564 120.896 120.400 -0.114 0.000 2.113 358 K HA -0.242 4.081 4.320 0.004 0.000 0.208 358 K C 1.614 178.149 176.600 -0.108 0.000 1.047 358 K CA 1.988 58.190 56.287 -0.142 0.000 0.928 358 K CB -0.194 32.298 32.500 -0.012 0.000 0.716 358 K HN 0.466 nan 8.250 nan 0.000 0.446 359 E N 0.293 120.486 120.200 -0.011 0.000 2.072 359 E HA -0.085 4.268 4.350 0.004 0.000 0.190 359 E C 2.090 178.674 176.600 -0.027 0.000 0.982 359 E CA 0.991 57.393 56.400 0.004 0.000 0.803 359 E CB -0.129 29.605 29.700 0.057 0.000 0.755 359 E HN 0.154 nan 8.360 nan 0.000 0.453 360 V N 1.243 121.139 119.914 -0.030 0.000 2.970 360 V HA -0.161 3.962 4.120 0.004 0.000 0.260 360 V C 2.090 178.140 176.094 -0.073 0.000 1.100 360 V CA 0.987 63.285 62.300 -0.002 0.000 1.122 360 V CB -0.411 31.462 31.823 0.083 0.000 0.721 360 V HN 0.210 nan 8.190 nan 0.000 0.483 361 M N -0.695 118.774 119.600 -0.219 0.000 2.476 361 M HA 0.058 4.541 4.480 0.004 0.000 0.262 361 M C 1.582 177.805 176.300 -0.128 0.000 1.111 361 M CA 0.875 56.024 55.300 -0.251 0.000 1.127 361 M CB -0.836 31.463 32.600 -0.502 0.000 1.376 361 M HN 0.313 nan 8.290 nan 0.000 0.465 362 D N 0.388 120.734 120.400 -0.090 0.000 2.350 362 D HA 0.007 4.650 4.640 0.004 0.000 0.216 362 D C 0.804 177.093 176.300 -0.018 0.000 0.968 362 D CA 0.336 54.308 54.000 -0.048 0.000 0.894 362 D CB 0.373 41.154 40.800 -0.032 0.000 0.909 362 D HN 0.085 nan 8.370 nan 0.000 0.520 363 L N 0.000 121.219 121.223 -0.006 0.000 2.949 363 L HA 0.000 4.343 4.340 0.004 0.000 0.249 363 L CA 0.000 54.861 54.840 0.034 0.000 0.813 363 L CB 0.000 42.079 42.059 0.034 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502