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 2bmr_1_A DATA FIRST_RESID 3 DATA SEQUENCE YQNLVSEAGL TQKLLIHGDK ELFQHELKTI FARNWLFLTH DSLIPSPGDY DATA SEQUENCE VKAKMGVDEV IVSRQNDGSV RAFLNVCRHR GKTLVHAEAG NAKGFVCGYH DATA SEQUENCE GWGYGSNGEL QSVPFEKELY GDAIKKKCLG LKEVPRIESF HGFIYGCFDA DATA SEQUENCE EAPPLIDYLG DAAWYLEPTF KYSGGLELVG PPGKVVVKAN WKSFAENFVG DATA SEQUENCE DGYHVGWTHA AALRAGQSVF SSIAGNAKLP PEGAGLQMTS KYGSGMGVFW DATA SEQUENCE GYYSGNFSAD MIPDLMAFGA AKQEKLAKEI GDVRARIYRS FLNGTIFPNN DATA SEQUENCE SFLTGSAAFR VWNPIDENTT EVWTYAFVEK DMPEDLKRRV ADAVQRSIGP DATA SEQUENCE AGFWESDDNE NMETMSQNGK KYQSSNIDQI ASLGFGKDVY GDECYPGVVG DATA SEQUENCE KSAIGETSYR GFYRAYQAHI SSSNWAEFEN ASRNWHI 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.882 175.900 -0.030 0.000 1.272 3 Y CA 0.000 58.053 58.100 -0.078 0.000 1.940 3 Y CB 0.000 38.363 38.460 -0.162 0.000 1.050 4 Q N 0.864 120.705 119.800 0.067 0.000 2.394 4 Q HA 0.296 4.636 4.340 -0.000 0.000 0.248 4 Q C 0.396 176.416 176.000 0.032 0.000 0.992 4 Q CA -0.035 55.795 55.803 0.044 0.000 0.888 4 Q CB 0.192 28.938 28.738 0.014 0.000 1.257 4 Q HN 0.224 nan 8.270 nan 0.000 0.462 5 N N 0.126 118.846 118.700 0.033 0.000 2.741 5 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 5 N C -0.184 175.343 175.510 0.028 0.000 1.115 5 N CA 0.906 53.968 53.050 0.021 0.000 0.724 5 N CB -1.345 37.143 38.487 0.001 0.000 1.090 5 N HN 0.659 nan 8.380 nan 0.000 0.558 6 L N -0.756 120.506 121.223 0.065 0.000 2.341 6 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 6 L C 0.688 177.590 176.870 0.054 0.000 1.115 6 L CA 0.841 55.725 54.840 0.074 0.000 0.820 6 L CB 0.264 42.413 42.059 0.151 0.000 0.944 6 L HN -0.038 nan 8.230 nan 0.000 0.452 7 V N -0.564 119.396 119.914 0.077 0.000 2.588 7 V HA 0.278 4.398 4.120 -0.000 0.000 0.304 7 V C 0.185 176.300 176.094 0.035 0.000 1.042 7 V CA -0.804 61.531 62.300 0.058 0.000 0.877 7 V CB 1.869 33.791 31.823 0.164 0.000 0.996 7 V HN 0.227 nan 8.190 nan 0.000 0.425 8 S N 2.726 118.426 115.700 -0.001 0.000 2.655 8 S HA 0.464 4.934 4.470 -0.000 0.000 0.265 8 S C 0.016 174.614 174.600 -0.003 0.000 1.240 8 S CA -0.489 57.703 58.200 -0.014 0.000 0.986 8 S CB 1.023 64.195 63.200 -0.047 0.000 0.985 8 S HN 0.883 nan 8.310 nan 0.000 0.562 9 E N 0.331 120.528 120.200 -0.005 0.000 2.437 9 E HA 0.326 4.676 4.350 -0.000 0.000 0.263 9 E C 0.884 177.494 176.600 0.016 0.000 1.030 9 E CA 0.558 56.967 56.400 0.015 0.000 0.934 9 E CB 0.016 29.731 29.700 0.024 0.000 0.943 9 E HN 1.579 nan 8.360 nan 0.000 0.444 10 A N 2.811 125.665 122.820 0.058 0.000 2.861 10 A HA -0.210 4.110 4.320 -0.000 0.000 0.261 10 A C 1.431 179.064 177.584 0.081 0.000 1.351 10 A CA 1.491 53.592 52.037 0.106 0.000 0.904 10 A CB -2.566 16.572 19.000 0.230 0.000 1.076 10 A HN 2.006 nan 8.150 nan 0.000 0.729 11 G N -2.661 106.184 108.800 0.075 0.000 2.225 11 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.267 11 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.267 11 G C 0.680 175.597 174.900 0.028 0.000 1.024 11 G CA 0.979 46.151 45.100 0.121 0.000 0.784 11 G HN 1.803 nan 8.290 nan 0.000 0.507 12 L N 0.624 121.774 121.223 -0.121 0.000 2.093 12 L HA 0.273 4.613 4.340 -0.000 0.000 0.208 12 L C 1.773 178.536 176.870 -0.179 0.000 1.085 12 L CA 2.703 57.376 54.840 -0.278 0.000 0.755 12 L CB -0.140 41.621 42.059 -0.496 0.000 0.904 12 L HN 0.754 nan 8.230 nan 0.000 0.435 13 T N -2.669 111.809 114.554 -0.127 0.000 2.906 13 T HA 0.735 5.085 4.350 -0.000 0.000 0.295 13 T C -0.736 173.889 174.700 -0.124 0.000 1.061 13 T CA -0.826 61.203 62.100 -0.118 0.000 1.000 13 T CB 2.131 70.936 68.868 -0.105 0.000 1.103 13 T HN 0.045 nan 8.240 nan 0.000 0.486 14 Q N 0.887 120.587 119.800 -0.166 0.000 2.347 14 Q HA 0.508 4.848 4.340 -0.000 0.000 0.271 14 Q C -0.935 174.983 176.000 -0.137 0.000 1.064 14 Q CA -0.986 54.688 55.803 -0.215 0.000 0.800 14 Q CB 1.947 30.393 28.738 -0.487 0.000 1.304 14 Q HN 0.428 nan 8.270 nan 0.000 0.438 15 K N 1.865 122.207 120.400 -0.097 0.000 2.416 15 K HA 0.034 4.354 4.320 -0.000 0.000 0.283 15 K C 0.734 177.301 176.600 -0.056 0.000 1.037 15 K CA -0.125 56.123 56.287 -0.064 0.000 0.995 15 K CB 0.773 33.249 32.500 -0.039 0.000 0.938 15 K HN 0.597 nan 8.250 nan 0.000 0.475 16 L N 4.773 125.982 121.223 -0.024 0.000 2.129 16 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 16 L C 1.904 178.802 176.870 0.048 0.000 1.087 16 L CA 1.379 56.244 54.840 0.042 0.000 0.757 16 L CB -0.659 41.404 42.059 0.006 0.000 0.896 16 L HN 0.677 nan 8.230 nan 0.000 0.434 17 L N 0.019 121.242 121.223 -0.000 0.000 2.197 17 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 17 L C 2.374 179.250 176.870 0.010 0.000 1.095 17 L CA 2.137 56.982 54.840 0.009 0.000 0.764 17 L CB -0.735 41.322 42.059 -0.003 0.000 0.897 17 L HN 0.541 nan 8.230 nan 0.000 0.436 18 I N -3.880 116.650 120.570 -0.066 0.000 2.454 18 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 18 I C 1.703 177.674 176.117 -0.244 0.000 1.156 18 I CA 1.387 62.605 61.300 -0.136 0.000 1.433 18 I CB -0.926 36.936 38.000 -0.230 0.000 1.082 18 I HN 0.283 nan 8.210 nan 0.000 0.432 19 H N 1.055 120.109 119.070 -0.027 0.000 2.539 19 H HA 0.279 4.835 4.556 -0.000 0.000 0.267 19 H C 1.765 177.094 175.328 0.002 0.000 0.982 19 H CA 0.942 56.960 56.048 -0.050 0.000 1.146 19 H CB 0.679 30.380 29.762 -0.101 0.000 1.382 19 H HN 0.624 nan 8.280 nan 0.000 0.577 20 G N -0.526 108.337 108.800 0.104 0.000 3.314 20 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.230 20 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.230 20 G C -0.013 174.947 174.900 0.100 0.000 1.058 20 G CA -0.209 44.946 45.100 0.091 0.000 0.926 20 G HN 0.140 nan 8.290 nan 0.000 0.564 21 D N 1.250 121.725 120.400 0.125 0.000 2.317 21 D HA 0.131 4.771 4.640 -0.000 0.000 0.252 21 D C 1.099 177.519 176.300 0.201 0.000 1.174 21 D CA -0.142 53.946 54.000 0.147 0.000 0.866 21 D CB 1.542 42.435 40.800 0.155 0.000 1.127 21 D HN 0.146 nan 8.370 nan 0.000 0.467 22 K N 3.418 123.920 120.400 0.169 0.000 2.025 22 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 22 K C 1.300 178.062 176.600 0.269 0.000 1.049 22 K CA 0.970 57.371 56.287 0.190 0.000 0.933 22 K CB 0.261 32.834 32.500 0.122 0.000 0.714 22 K HN 0.337 nan 8.250 nan 0.000 0.438 23 E N 0.996 121.337 120.200 0.235 0.000 2.106 23 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 23 E C 1.947 178.747 176.600 0.334 0.000 0.984 23 E CA 0.642 57.199 56.400 0.261 0.000 0.806 23 E CB -0.317 29.514 29.700 0.218 0.000 0.750 23 E HN 0.252 nan 8.360 nan 0.000 0.458 24 L N 0.319 121.755 121.223 0.355 0.000 2.046 24 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 24 L C 2.189 179.258 176.870 0.333 0.000 1.077 24 L CA 1.391 56.436 54.840 0.343 0.000 0.747 24 L CB -0.748 41.515 42.059 0.340 0.000 0.896 24 L HN 0.048 nan 8.230 nan 0.000 0.432 25 F N -0.034 120.062 119.950 0.244 0.000 2.095 25 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 25 F C 2.473 178.400 175.800 0.213 0.000 1.104 25 F CA 1.915 60.076 58.000 0.268 0.000 1.232 25 F CB -0.297 38.842 39.000 0.231 0.000 0.987 25 F HN 0.179 nan 8.300 nan 0.000 0.475 26 Q N -0.495 119.475 119.800 0.284 0.000 2.096 26 Q HA -0.296 4.044 4.340 -0.000 0.000 0.204 26 Q C 2.182 178.202 176.000 0.035 0.000 0.982 26 Q CA 2.164 58.048 55.803 0.136 0.000 0.850 26 Q CB -1.116 27.743 28.738 0.201 0.000 0.901 26 Q HN 0.630 nan 8.270 nan 0.000 0.422 27 H N 0.931 119.974 119.070 -0.046 0.000 2.387 27 H HA -0.054 4.502 4.556 0.000 0.000 0.299 27 H C 1.680 176.894 175.328 -0.191 0.000 1.090 27 H CA 1.757 57.690 56.048 -0.192 0.000 1.332 27 H CB 0.242 29.690 29.762 -0.524 0.000 1.386 27 H HN 0.318 nan 8.280 nan 0.000 0.516 28 E N -0.005 120.120 120.200 -0.125 0.000 2.110 28 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 28 E C 2.232 178.778 176.600 -0.090 0.000 0.988 28 E CA 1.076 57.423 56.400 -0.089 0.000 0.804 28 E CB -0.026 29.804 29.700 0.216 0.000 0.745 28 E HN 0.499 nan 8.360 nan 0.000 0.458 29 L N 0.969 122.099 121.223 -0.155 0.000 2.131 29 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 29 L C 2.622 179.415 176.870 -0.128 0.000 1.092 29 L CA 1.116 55.885 54.840 -0.118 0.000 0.759 29 L CB -0.364 41.564 42.059 -0.217 0.000 0.903 29 L HN 0.064 nan 8.230 nan 0.000 0.435 30 K N -0.211 120.066 120.400 -0.205 0.000 2.186 30 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 30 K C 1.975 178.402 176.600 -0.288 0.000 1.052 30 K CA 1.623 57.775 56.287 -0.226 0.000 0.965 30 K CB 0.186 32.554 32.500 -0.220 0.000 0.746 30 K HN 0.413 nan 8.250 nan 0.000 0.457 31 T N -0.568 113.745 114.554 -0.401 0.000 3.115 31 T HA 0.069 4.419 4.350 -0.000 0.000 0.235 31 T C 2.067 176.521 174.700 -0.409 0.000 0.999 31 T CA 0.038 61.891 62.100 -0.412 0.000 1.276 31 T CB -0.319 68.246 68.868 -0.505 0.000 0.967 31 T HN -0.082 nan 8.240 nan 0.000 0.420 32 I N 1.029 121.341 120.570 -0.429 0.000 2.113 32 I HA -0.001 4.169 4.170 -0.000 0.000 0.238 32 I C 2.454 178.182 176.117 -0.649 0.000 1.070 32 I CA 1.605 62.546 61.300 -0.598 0.000 1.332 32 I CB -1.320 36.275 38.000 -0.675 0.000 1.044 32 I HN 0.187 nan 8.210 nan 0.000 0.402 33 F N 0.795 120.573 119.950 -0.286 0.000 2.512 33 F HA 0.113 4.640 4.527 0.000 0.000 0.296 33 F C 2.437 178.192 175.800 -0.075 0.000 1.110 33 F CA 0.717 58.584 58.000 -0.222 0.000 1.446 33 F CB -0.453 38.390 39.000 -0.262 0.000 1.092 33 F HN -0.021 nan 8.300 nan 0.000 0.554 34 A N -0.281 122.544 122.820 0.009 0.000 2.169 34 A HA 0.010 4.330 4.320 -0.000 0.000 0.212 34 A C 2.142 179.721 177.584 -0.007 0.000 1.153 34 A CA 0.849 52.907 52.037 0.036 0.000 0.756 34 A CB -0.372 18.572 19.000 -0.093 0.000 0.813 34 A HN 0.355 nan 8.150 nan 0.000 0.471 35 R N -1.175 119.235 120.500 -0.150 0.000 2.310 35 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 35 R C -0.189 176.054 176.300 -0.094 0.000 0.891 35 R CA -0.068 55.911 56.100 -0.202 0.000 1.060 35 R CB 0.230 30.217 30.300 -0.522 0.000 1.188 35 R HN 0.411 nan 8.270 nan 0.000 0.607 36 N N -0.443 118.145 118.700 -0.187 0.000 2.476 36 N HA 0.079 4.819 4.740 -0.000 0.000 0.276 36 N C -1.232 174.134 175.510 -0.240 0.000 1.204 36 N CA -0.316 52.688 53.050 -0.077 0.000 0.974 36 N CB 0.555 39.063 38.487 0.035 0.000 1.204 36 N HN 0.003 nan 8.380 nan 0.000 0.543 37 W N 1.078 122.157 121.300 -0.368 0.000 2.287 37 W HA 0.391 5.051 4.660 -0.000 0.000 0.313 37 W C -0.059 176.448 176.519 -0.019 0.000 1.267 37 W CA -0.345 56.791 57.345 -0.348 0.000 1.201 37 W CB 0.411 29.422 29.460 -0.748 0.000 1.196 37 W HN 0.079 nan 8.180 nan 0.000 0.536 38 L N 4.569 125.974 121.223 0.304 0.000 2.365 38 L HA 0.406 4.746 4.340 -0.000 0.000 0.273 38 L C -0.391 176.616 176.870 0.228 0.000 1.000 38 L CA -1.322 53.655 54.840 0.229 0.000 0.819 38 L CB 1.193 43.258 42.059 0.009 0.000 1.284 38 L HN 0.208 nan 8.230 nan 0.000 0.418 39 F N 2.748 122.688 119.950 -0.017 0.000 2.495 39 F HA 0.231 4.758 4.527 0.000 0.000 0.365 39 F C 0.369 176.012 175.800 -0.261 0.000 1.090 39 F CA 0.130 57.886 58.000 -0.407 0.000 1.235 39 F CB 0.558 39.373 39.000 -0.307 0.000 1.119 39 F HN 0.348 nan 8.300 nan 0.000 0.562 40 L N 2.637 123.128 121.223 -1.220 0.000 2.546 40 L HA 0.295 4.635 4.340 -0.000 0.000 0.182 40 L C 0.736 176.960 176.870 -1.076 0.000 1.167 40 L CA 0.491 54.812 54.840 -0.865 0.000 0.845 40 L CB -0.177 41.590 42.059 -0.486 0.000 1.134 40 L HN 0.665 nan 8.230 nan 0.000 0.500 41 T N -2.843 110.998 114.554 -1.188 0.000 2.658 41 T HA 0.256 4.606 4.350 -0.000 0.000 0.305 41 T C -1.950 172.560 174.700 -0.317 0.000 1.551 41 T CA -0.542 61.190 62.100 -0.614 0.000 0.985 41 T CB 1.294 70.024 68.868 -0.230 0.000 1.731 41 T HN 0.195 nan 8.240 nan 0.000 0.486 42 H N 0.691 119.612 119.070 -0.247 0.000 2.621 42 H HA 0.370 4.926 4.556 -0.000 0.000 0.360 42 H C 0.342 175.518 175.328 -0.253 0.000 1.163 42 H CA -0.439 55.403 56.048 -0.342 0.000 1.194 42 H CB 2.125 31.539 29.762 -0.580 0.000 1.649 42 H HN 0.683 nan 8.280 nan 0.000 0.532 43 D N 1.672 121.736 120.400 -0.560 0.000 2.170 43 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 43 D C 1.871 178.143 176.300 -0.046 0.000 1.004 43 D CA 2.171 56.006 54.000 -0.275 0.000 0.860 43 D CB -0.109 40.483 40.800 -0.346 0.000 0.931 43 D HN 0.611 nan 8.370 nan 0.000 0.448 44 S N -0.459 115.352 115.700 0.185 0.000 2.515 44 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 44 S C 2.015 176.631 174.600 0.026 0.000 0.987 44 S CA 0.292 58.548 58.200 0.093 0.000 0.936 44 S CB -0.265 62.965 63.200 0.050 0.000 0.766 44 S HN 0.261 nan 8.310 nan 0.000 0.528 45 L N 0.679 121.915 121.223 0.021 0.000 2.477 45 L HA 0.426 4.766 4.340 -0.000 0.000 0.220 45 L C 0.860 177.726 176.870 -0.007 0.000 1.106 45 L CA 0.339 55.186 54.840 0.011 0.000 0.851 45 L CB -0.052 42.027 42.059 0.034 0.000 0.994 45 L HN 0.453 nan 8.230 nan 0.000 0.462 46 I N -3.813 116.748 120.570 -0.016 0.000 2.953 46 I HA 0.273 4.443 4.170 -0.000 0.000 0.325 46 I C -2.017 174.092 176.117 -0.014 0.000 1.421 46 I CA -1.408 59.885 61.300 -0.012 0.000 0.845 46 I CB 0.677 38.679 38.000 0.003 0.000 2.186 46 I HN -0.180 nan 8.210 nan 0.000 0.604 47 P HA 0.088 nan 4.420 nan 0.000 0.231 47 P C 0.311 177.605 177.300 -0.010 0.000 1.168 47 P CA 0.666 63.757 63.100 -0.016 0.000 0.779 47 P CB 0.470 32.163 31.700 -0.011 0.000 0.844 48 S N 0.271 115.970 115.700 -0.002 0.000 2.566 48 S HA 0.537 5.007 4.470 -0.000 0.000 0.298 48 S C -2.768 171.842 174.600 0.017 0.000 1.083 48 S CA -1.596 56.606 58.200 0.004 0.000 0.978 48 S CB 1.404 64.605 63.200 0.001 0.000 1.073 48 S HN -0.112 nan 8.310 nan 0.000 0.491 49 P HA 0.208 nan 4.420 nan 0.000 0.264 49 P C 0.937 178.260 177.300 0.040 0.000 1.193 49 P CA 1.132 64.249 63.100 0.028 0.000 0.763 49 P CB 0.160 31.871 31.700 0.017 0.000 0.810 50 G N 2.158 110.999 108.800 0.068 0.000 2.241 50 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 50 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 50 G C -0.021 174.980 174.900 0.170 0.000 0.998 50 G CA -0.296 44.860 45.100 0.093 0.000 0.621 50 G HN 0.496 nan 8.290 nan 0.000 0.519 51 D N 0.599 121.067 120.400 0.114 0.000 2.443 51 D HA 0.522 5.162 4.640 -0.000 0.000 0.239 51 D C 0.404 176.824 176.300 0.200 0.000 1.136 51 D CA 0.893 54.943 54.000 0.084 0.000 0.879 51 D CB 0.388 41.198 40.800 0.016 0.000 1.195 51 D HN 0.688 nan 8.370 nan 0.000 0.443 52 Y N -1.135 119.237 120.300 0.119 0.000 2.588 52 Y HA 0.627 5.177 4.550 0.000 0.000 0.343 52 Y C -1.022 174.937 175.900 0.098 0.000 1.065 52 Y CA -1.347 56.835 58.100 0.137 0.000 1.038 52 Y CB 0.915 39.528 38.460 0.255 0.000 1.297 52 Y HN 0.183 nan 8.280 nan 0.000 0.467 53 V N -0.703 119.343 119.914 0.220 0.000 2.962 53 V HA 0.655 4.775 4.120 -0.000 0.000 0.313 53 V C -1.071 175.170 176.094 0.244 0.000 1.099 53 V CA -1.614 60.786 62.300 0.167 0.000 0.971 53 V CB 2.067 33.957 31.823 0.111 0.000 1.028 53 V HN 0.842 nan 8.190 nan 0.000 0.430 54 K N 2.104 122.643 120.400 0.232 0.000 2.234 54 K HA 0.815 5.135 4.320 -0.000 0.000 0.277 54 K C -0.254 176.500 176.600 0.257 0.000 1.038 54 K CA -0.099 56.302 56.287 0.190 0.000 0.888 54 K CB 1.760 34.361 32.500 0.168 0.000 1.091 54 K HN 1.101 nan 8.250 nan 0.000 0.467 55 A N 3.087 126.001 122.820 0.156 0.000 2.386 55 A HA 0.567 4.887 4.320 -0.000 0.000 0.308 55 A C -0.875 176.703 177.584 -0.009 0.000 1.128 55 A CA -0.915 51.180 52.037 0.095 0.000 0.789 55 A CB 0.978 19.930 19.000 -0.080 0.000 1.325 55 A HN 0.453 nan 8.150 nan 0.000 0.437 56 K N 0.458 120.752 120.400 -0.176 0.000 2.098 56 K HA 0.584 4.904 4.320 -0.000 0.000 0.261 56 K C -0.945 175.541 176.600 -0.189 0.000 0.987 56 K CA 0.021 56.211 56.287 -0.162 0.000 0.916 56 K CB 1.240 33.599 32.500 -0.234 0.000 1.039 56 K HN 0.723 nan 8.250 nan 0.000 0.455 57 M N 1.585 121.127 119.600 -0.098 0.000 2.007 57 M HA 0.199 4.679 4.480 -0.000 0.000 0.285 57 M C 0.500 176.799 176.300 -0.002 0.000 0.893 57 M CA -0.200 55.059 55.300 -0.067 0.000 0.925 57 M CB 1.576 34.097 32.600 -0.131 0.000 1.568 57 M HN 0.956 nan 8.290 nan 0.000 0.414 58 G N 1.448 110.132 108.800 -0.192 0.000 2.591 58 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.298 58 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.298 58 G C 0.459 175.127 174.900 -0.386 0.000 1.195 58 G CA 0.625 45.360 45.100 -0.609 0.000 0.989 58 G HN 0.945 nan 8.290 nan 0.000 0.551 59 V N -1.436 118.315 119.914 -0.272 0.000 3.608 59 V HA 0.307 4.427 4.120 -0.000 0.000 0.269 59 V C 0.706 176.769 176.094 -0.053 0.000 1.245 59 V CA 1.496 63.726 62.300 -0.116 0.000 1.138 59 V CB -0.248 31.551 31.823 -0.040 0.000 0.841 59 V HN 0.529 nan 8.190 nan 0.000 0.451 60 D N 1.461 121.839 120.400 -0.037 0.000 2.312 60 D HA 0.358 4.998 4.640 -0.000 0.000 0.248 60 D C -0.503 175.816 176.300 0.032 0.000 1.086 60 D CA 0.005 54.010 54.000 0.009 0.000 0.948 60 D CB 2.086 42.907 40.800 0.035 0.000 1.162 60 D HN 0.516 nan 8.370 nan 0.000 0.446 61 E N 0.645 120.865 120.200 0.032 0.000 2.199 61 E HA 0.436 4.786 4.350 -0.000 0.000 0.269 61 E C -1.149 175.464 176.600 0.023 0.000 0.899 61 E CA -0.826 55.592 56.400 0.028 0.000 0.772 61 E CB 1.690 31.408 29.700 0.029 0.000 1.155 61 E HN 0.239 nan 8.360 nan 0.000 0.408 62 V N 1.462 121.381 119.914 0.009 0.000 2.914 62 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 62 V C -0.361 175.718 176.094 -0.025 0.000 1.084 62 V CA -0.955 61.339 62.300 -0.010 0.000 0.963 62 V CB 1.529 33.328 31.823 -0.040 0.000 1.025 62 V HN 0.620 nan 8.190 nan 0.000 0.432 63 I N 3.054 123.595 120.570 -0.048 0.000 2.315 63 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 63 I C -0.476 175.652 176.117 0.020 0.000 1.006 63 I CA -0.635 60.624 61.300 -0.067 0.000 1.265 63 I CB 1.690 39.505 38.000 -0.308 0.000 1.387 63 I HN 0.446 nan 8.210 nan 0.000 0.475 64 V N 5.333 125.283 119.914 0.061 0.000 2.347 64 V HA 0.366 4.486 4.120 -0.000 0.000 0.280 64 V C 0.041 176.221 176.094 0.143 0.000 1.021 64 V CA -0.316 62.007 62.300 0.038 0.000 0.847 64 V CB 1.289 33.096 31.823 -0.026 0.000 0.990 64 V HN 0.776 nan 8.190 nan 0.000 0.444 65 S N 4.525 120.321 115.700 0.160 0.000 2.532 65 S HA 0.631 5.101 4.470 -0.000 0.000 0.299 65 S C -0.433 174.264 174.600 0.162 0.000 1.105 65 S CA -0.862 57.488 58.200 0.251 0.000 1.018 65 S CB 1.264 64.692 63.200 0.380 0.000 1.021 65 S HN 0.754 nan 8.310 nan 0.000 0.483 66 R N 3.514 124.098 120.500 0.140 0.000 2.296 66 R HA 0.278 4.618 4.340 -0.000 0.000 0.323 66 R C 0.127 176.481 176.300 0.091 0.000 1.067 66 R CA 0.045 56.194 56.100 0.082 0.000 0.946 66 R CB 0.210 30.543 30.300 0.053 0.000 0.991 66 R HN 0.596 nan 8.270 nan 0.000 0.448 67 Q N 2.822 122.666 119.800 0.075 0.000 2.382 67 Q HA 0.083 4.423 4.340 -0.000 0.000 0.229 67 Q C 0.475 176.502 176.000 0.045 0.000 1.006 67 Q CA -0.268 55.578 55.803 0.073 0.000 0.916 67 Q CB 0.546 29.326 28.738 0.070 0.000 1.235 67 Q HN 0.602 nan 8.270 nan 0.000 0.512 68 N N 1.347 120.069 118.700 0.038 0.000 2.289 68 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 68 N C 0.720 176.239 175.510 0.015 0.000 1.016 68 N CA 1.244 54.307 53.050 0.021 0.000 0.872 68 N CB -0.047 38.449 38.487 0.015 0.000 0.973 68 N HN 0.567 nan 8.380 nan 0.000 0.433 69 D N -1.242 119.169 120.400 0.018 0.000 2.340 69 D HA 0.131 4.771 4.640 -0.000 0.000 0.220 69 D C 1.232 177.535 176.300 0.005 0.000 1.039 69 D CA 0.550 54.556 54.000 0.010 0.000 0.866 69 D CB -0.254 40.553 40.800 0.011 0.000 0.913 69 D HN 0.225 nan 8.370 nan 0.000 0.523 70 G N -0.047 108.758 108.800 0.007 0.000 2.195 70 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 70 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 70 G C 0.521 175.416 174.900 -0.008 0.000 0.984 70 G CA 0.409 45.507 45.100 -0.003 0.000 0.633 70 G HN 0.820 nan 8.290 nan 0.000 0.525 71 S N -0.904 114.796 115.700 -0.000 0.000 2.661 71 S HA 0.750 5.220 4.470 -0.000 0.000 0.265 71 S C 0.039 174.639 174.600 -0.001 0.000 1.225 71 S CA -0.014 58.182 58.200 -0.007 0.000 0.986 71 S CB 2.315 65.514 63.200 -0.001 0.000 1.008 71 S HN 1.106 nan 8.310 nan 0.000 0.565 72 V N 1.264 121.168 119.914 -0.017 0.000 2.588 72 V HA 0.581 4.701 4.120 -0.000 0.000 0.304 72 V C -0.137 175.929 176.094 -0.048 0.000 1.042 72 V CA -0.737 61.550 62.300 -0.022 0.000 0.877 72 V CB 1.466 33.259 31.823 -0.050 0.000 0.996 72 V HN 0.887 nan 8.190 nan 0.000 0.425 73 R N 2.299 122.769 120.500 -0.050 0.000 2.854 73 R HA 0.926 5.266 4.340 -0.000 0.000 0.271 73 R C -0.846 175.246 176.300 -0.347 0.000 0.994 73 R CA -0.658 55.315 56.100 -0.211 0.000 0.945 73 R CB 2.446 32.653 30.300 -0.154 0.000 1.194 73 R HN 0.818 nan 8.270 nan 0.000 0.476 74 A N 1.882 124.303 122.820 -0.664 0.000 2.475 74 A HA 0.831 5.151 4.320 -0.000 0.000 0.301 74 A C -1.503 175.567 177.584 -0.857 0.000 1.059 74 A CA -0.576 51.136 52.037 -0.541 0.000 0.710 74 A CB 1.005 19.827 19.000 -0.296 0.000 1.288 74 A HN 0.536 nan 8.150 nan 0.000 0.408 75 F N 0.619 120.527 119.950 -0.070 0.000 2.591 75 F HA 0.485 5.012 4.527 0.001 0.000 0.309 75 F C 0.015 175.767 175.800 -0.079 0.000 1.098 75 F CA -0.693 57.265 58.000 -0.070 0.000 0.937 75 F CB 1.743 40.676 39.000 -0.112 0.000 1.250 75 F HN 0.445 nan 8.300 nan 0.000 0.447 76 L N 2.239 123.545 121.223 0.138 0.000 2.525 76 L HA 0.003 4.343 4.340 -0.000 0.000 0.278 76 L C 0.705 177.562 176.870 -0.021 0.000 1.218 76 L CA 0.017 54.894 54.840 0.061 0.000 0.878 76 L CB 0.150 42.236 42.059 0.046 0.000 1.127 76 L HN 0.578 nan 8.230 nan 0.000 0.492 77 N N 3.227 121.892 118.700 -0.058 0.000 3.254 77 N HA 0.202 4.942 4.740 -0.000 0.000 0.308 77 N C -1.368 174.064 175.510 -0.129 0.000 1.281 77 N CA 0.009 52.978 53.050 -0.136 0.000 1.212 77 N CB -0.074 38.337 38.487 -0.126 0.000 1.478 77 N HN 0.276 nan 8.380 nan 0.000 0.548 78 V N 1.088 120.924 119.914 -0.131 0.000 2.655 78 V HA 0.207 4.327 4.120 -0.000 0.000 0.301 78 V C -0.068 175.963 176.094 -0.106 0.000 1.082 78 V CA -1.384 60.863 62.300 -0.089 0.000 0.899 78 V CB 1.289 33.083 31.823 -0.050 0.000 1.014 78 V HN 0.346 nan 8.190 nan 0.000 0.429 79 C N 5.589 124.859 119.300 -0.050 0.000 2.662 79 C HA 0.253 4.713 4.460 -0.000 0.000 0.420 79 C C 1.928 176.965 174.990 0.077 0.000 1.314 79 C CA -0.254 58.785 59.018 0.036 0.000 1.963 79 C CB 0.068 27.887 27.740 0.131 0.000 2.686 79 C HN 0.923 nan 8.230 nan 0.000 0.609 80 R N 2.235 122.872 120.500 0.228 0.000 2.323 80 R HA -0.004 4.336 4.340 -0.000 0.000 0.198 80 R C 1.678 178.069 176.300 0.151 0.000 0.988 80 R CA 0.598 56.840 56.100 0.236 0.000 1.041 80 R CB -0.714 29.821 30.300 0.391 0.000 0.926 80 R HN 0.883 nan 8.270 nan 0.000 0.476 81 H N 0.337 119.238 119.070 -0.282 0.000 2.272 81 H HA 0.119 4.675 4.556 0.000 0.000 0.320 81 H C 0.674 175.818 175.328 -0.306 0.000 1.072 81 H CA 0.503 56.144 56.048 -0.679 0.000 1.458 81 H CB 0.646 29.450 29.762 -1.597 0.000 1.456 81 H HN -0.116 nan 8.280 nan 0.000 0.551 82 R N -0.370 119.852 120.500 -0.463 0.000 2.508 82 R HA 0.175 4.515 4.340 -0.000 0.000 0.300 82 R C 0.768 177.023 176.300 -0.075 0.000 0.970 82 R CA 0.537 56.439 56.100 -0.330 0.000 1.102 82 R CB 1.098 31.161 30.300 -0.395 0.000 1.246 82 R HN 0.699 nan 8.270 nan 0.000 0.539 83 G N 1.797 110.577 108.800 -0.033 0.000 2.136 83 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 83 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 83 G C 0.149 175.068 174.900 0.031 0.000 0.989 83 G CA 0.272 45.373 45.100 0.002 0.000 0.682 83 G HN 0.284 nan 8.290 nan 0.000 0.522 84 K N 0.841 121.288 120.400 0.079 0.000 2.414 84 K HA 0.309 4.629 4.320 -0.000 0.000 0.272 84 K C 0.587 177.200 176.600 0.023 0.000 0.993 84 K CA 0.322 56.657 56.287 0.080 0.000 0.964 84 K CB 0.111 32.703 32.500 0.153 0.000 0.925 84 K HN 0.104 nan 8.250 nan 0.000 0.487 85 T N 4.536 119.092 114.554 0.003 0.000 2.902 85 T HA 0.034 4.384 4.350 -0.000 0.000 0.301 85 T C 1.519 176.111 174.700 -0.179 0.000 1.012 85 T CA -0.086 61.963 62.100 -0.085 0.000 1.151 85 T CB 0.481 69.312 68.868 -0.062 0.000 0.946 85 T HN 0.502 nan 8.240 nan 0.000 0.542 86 L N 3.323 124.414 121.223 -0.220 0.000 2.084 86 L HA 0.132 4.472 4.340 -0.000 0.000 0.202 86 L C 0.613 177.300 176.870 -0.305 0.000 1.074 86 L CA 0.723 55.443 54.840 -0.201 0.000 0.757 86 L CB 0.141 42.065 42.059 -0.225 0.000 0.918 86 L HN 0.368 nan 8.230 nan 0.000 0.444 87 V N -0.640 119.033 119.914 -0.402 0.000 2.459 87 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 87 V C 0.269 176.145 176.094 -0.363 0.000 1.029 87 V CA -0.592 61.513 62.300 -0.325 0.000 0.874 87 V CB 1.489 33.094 31.823 -0.363 0.000 0.985 87 V HN 0.231 nan 8.190 nan 0.000 0.438 88 H N 2.203 121.304 119.070 0.052 0.000 2.750 88 H HA 0.391 4.947 4.556 -0.000 0.000 0.263 88 H C 1.048 176.427 175.328 0.084 0.000 0.964 88 H CA 0.645 56.726 56.048 0.056 0.000 1.205 88 H CB 0.838 30.625 29.762 0.041 0.000 1.454 88 H HN 0.669 nan 8.280 nan 0.000 0.503 89 A N 1.217 124.175 122.820 0.230 0.000 2.407 89 A HA 0.087 4.407 4.320 -0.000 0.000 0.248 89 A C 1.117 178.824 177.584 0.204 0.000 1.082 89 A CA -0.203 51.960 52.037 0.210 0.000 0.785 89 A CB 0.753 19.913 19.000 0.267 0.000 1.020 89 A HN 0.327 nan 8.150 nan 0.000 0.489 90 E N 0.081 120.348 120.200 0.112 0.000 2.216 90 E HA 0.254 4.604 4.350 -0.000 0.000 0.192 90 E C 0.473 177.110 176.600 0.061 0.000 0.988 90 E CA 0.936 57.382 56.400 0.077 0.000 0.834 90 E CB 0.164 29.854 29.700 -0.016 0.000 0.772 90 E HN 0.774 nan 8.360 nan 0.000 0.479 91 A N -0.232 122.566 122.820 -0.037 0.000 2.608 91 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 91 A C -0.371 176.887 177.584 -0.544 0.000 1.066 91 A CA -0.154 51.710 52.037 -0.289 0.000 0.676 91 A CB 1.639 20.545 19.000 -0.157 0.000 1.277 91 A HN 0.147 nan 8.150 nan 0.000 0.413 92 G N 0.158 108.322 108.800 -1.060 0.000 2.348 92 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 92 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 92 G C -1.982 172.616 174.900 -0.503 0.000 1.258 92 G CA -0.110 44.586 45.100 -0.675 0.000 0.868 92 G HN 1.063 nan 8.290 nan 0.000 0.488 93 N N 0.035 118.700 118.700 -0.057 0.000 2.352 93 N HA 0.677 5.417 4.740 -0.000 0.000 0.291 93 N C -0.933 174.694 175.510 0.194 0.000 1.040 93 N CA 0.202 53.311 53.050 0.098 0.000 0.864 93 N CB 2.022 40.525 38.487 0.027 0.000 1.440 93 N HN 1.360 nan 8.380 nan 0.000 0.483 94 A N 2.815 125.741 122.820 0.176 0.000 2.594 94 A HA 0.396 4.716 4.320 -0.000 0.000 0.296 94 A C -0.299 177.167 177.584 -0.197 0.000 1.061 94 A CA -0.525 51.478 52.037 -0.057 0.000 0.689 94 A CB 1.287 20.165 19.000 -0.203 0.000 1.280 94 A HN 0.543 nan 8.150 nan 0.000 0.406 95 K N 0.418 120.697 120.400 -0.202 0.000 2.404 95 K HA 0.335 4.655 4.320 -0.000 0.000 0.194 95 K C 0.686 177.111 176.600 -0.292 0.000 1.023 95 K CA 1.079 57.255 56.287 -0.185 0.000 1.094 95 K CB 0.482 32.923 32.500 -0.099 0.000 0.841 95 K HN 1.148 nan 8.250 nan 0.000 0.523 96 G N -0.092 108.397 108.800 -0.519 0.000 2.559 96 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 96 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 96 G C -1.790 172.626 174.900 -0.808 0.000 1.424 96 G CA -0.852 43.930 45.100 -0.531 0.000 0.786 96 G HN -0.027 nan 8.290 nan 0.000 0.485 97 F N 0.152 120.104 119.950 0.004 0.000 2.536 97 F HA 0.551 5.078 4.527 0.000 0.000 0.322 97 F C 0.054 175.923 175.800 0.115 0.000 1.144 97 F CA -0.943 57.059 58.000 0.003 0.000 0.924 97 F CB 2.645 41.597 39.000 -0.080 0.000 1.181 97 F HN 0.276 nan 8.300 nan 0.000 0.438 98 V N 2.396 122.451 119.914 0.236 0.000 2.427 98 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 98 V C -0.107 176.124 176.094 0.228 0.000 1.034 98 V CA -0.958 61.466 62.300 0.208 0.000 0.893 98 V CB 1.703 33.597 31.823 0.118 0.000 0.982 98 V HN 0.970 nan 8.190 nan 0.000 0.452 99 C N 4.459 123.925 119.300 0.276 0.000 2.576 99 C HA 0.467 4.927 4.460 -0.000 0.000 0.401 99 C C 1.827 176.932 174.990 0.191 0.000 1.314 99 C CA 0.227 59.390 59.018 0.242 0.000 1.855 99 C CB -0.249 27.672 27.740 0.303 0.000 2.537 99 C HN 1.119 nan 8.230 nan 0.000 0.578 100 G N 3.325 112.221 108.800 0.160 0.000 2.679 100 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.212 100 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.212 100 G C 1.099 176.069 174.900 0.118 0.000 1.137 100 G CA 0.457 45.633 45.100 0.125 0.000 0.787 100 G HN 0.930 nan 8.290 nan 0.000 0.534 101 Y N -0.015 120.253 120.300 -0.054 0.000 2.134 101 Y HA -0.063 4.487 4.550 0.000 0.000 0.283 101 Y C 2.527 178.171 175.900 -0.428 0.000 1.108 101 Y CA 1.443 59.380 58.100 -0.272 0.000 1.096 101 Y CB 0.458 38.741 38.460 -0.295 0.000 1.005 101 Y HN 0.353 nan 8.280 nan 0.000 0.487 102 H N -1.896 117.287 119.070 0.188 0.000 2.986 102 H HA 0.304 4.859 4.556 -0.000 0.000 0.267 102 H C 1.002 176.418 175.328 0.147 0.000 1.072 102 H CA 0.499 56.608 56.048 0.101 0.000 1.202 102 H CB 1.344 31.087 29.762 -0.031 0.000 1.535 102 H HN 0.501 nan 8.280 nan 0.000 0.522 103 G N -0.095 108.854 108.800 0.248 0.000 2.144 103 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 103 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 103 G C -0.546 174.518 174.900 0.272 0.000 0.988 103 G CA -0.515 44.714 45.100 0.215 0.000 0.659 103 G HN 0.125 nan 8.290 nan 0.000 0.522 104 W N 0.849 122.151 121.300 0.002 0.000 2.295 104 W HA 0.507 5.167 4.660 -0.000 0.000 0.335 104 W C 0.898 177.300 176.519 -0.194 0.000 1.351 104 W CA 0.514 57.764 57.345 -0.159 0.000 1.273 104 W CB 0.623 29.967 29.460 -0.194 0.000 1.214 104 W HN 0.616 nan 8.180 nan 0.000 0.563 105 G N 3.527 112.234 108.800 -0.155 0.000 2.487 105 G HA2 0.586 4.546 3.960 -0.000 0.000 0.314 105 G HA3 0.586 4.546 3.960 -0.000 0.000 0.314 105 G C -1.954 172.779 174.900 -0.278 0.000 1.267 105 G CA -0.542 44.487 45.100 -0.119 0.000 0.937 105 G HN 0.301 nan 8.290 nan 0.000 0.481 106 Y N 0.833 121.154 120.300 0.035 0.000 2.487 106 Y HA 0.621 5.172 4.550 0.001 0.000 0.337 106 Y C 1.086 176.963 175.900 -0.038 0.000 1.076 106 Y CA -0.436 57.661 58.100 -0.005 0.000 1.115 106 Y CB 1.953 40.423 38.460 0.017 0.000 1.235 106 Y HN 0.695 nan 8.280 nan 0.000 0.468 107 G N -0.134 108.713 108.800 0.078 0.000 2.599 107 G HA2 0.269 4.229 3.960 -0.000 0.000 0.264 107 G HA3 0.269 4.229 3.960 -0.000 0.000 0.264 107 G C 0.748 175.659 174.900 0.018 0.000 1.200 107 G CA -0.141 44.955 45.100 -0.005 0.000 0.896 107 G HN 0.767 nan 8.290 nan 0.000 0.536 108 S N -0.278 115.404 115.700 -0.031 0.000 2.500 108 S HA -0.164 4.306 4.470 -0.000 0.000 0.239 108 S C 1.583 176.285 174.600 0.170 0.000 0.989 108 S CA 1.229 59.495 58.200 0.109 0.000 0.951 108 S CB -0.284 62.942 63.200 0.043 0.000 0.759 108 S HN 0.701 nan 8.310 nan 0.000 0.523 109 N N 1.021 119.766 118.700 0.075 0.000 2.322 109 N HA 0.245 4.985 4.740 -0.000 0.000 0.194 109 N C 1.237 176.676 175.510 -0.118 0.000 1.126 109 N CA 0.553 53.679 53.050 0.127 0.000 0.845 109 N CB -0.497 38.053 38.487 0.104 0.000 0.976 109 N HN 0.549 nan 8.380 nan 0.000 0.475 110 G N -0.411 108.065 108.800 -0.540 0.000 2.205 110 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 110 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 110 G C -0.344 174.424 174.900 -0.219 0.000 0.980 110 G CA 0.208 44.748 45.100 -0.934 0.000 0.632 110 G HN 0.518 nan 8.290 nan 0.000 0.533 111 E N -0.022 120.143 120.200 -0.058 0.000 2.373 111 E HA 0.418 4.768 4.350 -0.000 0.000 0.267 111 E C 0.163 176.797 176.600 0.057 0.000 1.032 111 E CA -0.746 55.666 56.400 0.020 0.000 0.889 111 E CB 1.266 30.961 29.700 -0.008 0.000 0.984 111 E HN 0.223 nan 8.360 nan 0.000 0.425 112 L N 3.624 124.847 121.223 0.000 0.000 2.385 112 L HA -0.009 4.331 4.340 -0.000 0.000 0.281 112 L C 0.500 177.203 176.870 -0.279 0.000 1.106 112 L CA 0.987 55.668 54.840 -0.265 0.000 0.856 112 L CB 0.317 42.171 42.059 -0.342 0.000 1.186 112 L HN 0.576 nan 8.230 nan 0.000 0.453 113 Q N 2.040 121.667 119.800 -0.288 0.000 2.387 113 Q HA 0.208 4.548 4.340 -0.000 0.000 0.212 113 Q C -0.076 175.771 176.000 -0.254 0.000 0.925 113 Q CA 0.627 56.300 55.803 -0.216 0.000 0.901 113 Q CB 0.473 29.126 28.738 -0.143 0.000 1.020 113 Q HN 0.794 nan 8.270 nan 0.000 0.545 114 S N -0.318 115.199 115.700 -0.306 0.000 2.538 114 S HA 0.669 5.139 4.470 -0.000 0.000 0.288 114 S C -0.726 173.639 174.600 -0.392 0.000 1.108 114 S CA -0.792 57.240 58.200 -0.280 0.000 0.971 114 S CB 2.291 65.383 63.200 -0.178 0.000 1.041 114 S HN -0.062 nan 8.310 nan 0.000 0.483 115 V N 3.312 122.992 119.914 -0.391 0.000 2.447 115 V HA 0.447 4.567 4.120 -0.000 0.000 0.292 115 V C -2.629 173.360 176.094 -0.175 0.000 1.021 115 V CA -1.810 60.201 62.300 -0.483 0.000 0.850 115 V CB 1.571 32.899 31.823 -0.824 0.000 1.005 115 V HN 0.783 nan 8.190 nan 0.000 0.426 116 P HA 0.275 nan 4.420 nan 0.000 0.265 116 P C 0.237 177.564 177.300 0.046 0.000 1.193 116 P CA 0.338 63.372 63.100 -0.110 0.000 0.765 116 P CB -0.013 31.612 31.700 -0.125 0.000 0.823 117 F N -0.878 119.115 119.950 0.071 0.000 2.988 117 F HA -0.276 4.250 4.527 -0.001 0.000 0.287 117 F C 1.713 177.586 175.800 0.122 0.000 0.781 117 F CA 0.577 58.619 58.000 0.071 0.000 1.221 117 F CB -1.426 37.602 39.000 0.047 0.000 1.392 117 F HN 0.402 nan 8.300 nan 0.000 0.425 118 E N 1.274 121.613 120.200 0.233 0.000 2.038 118 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 118 E C 2.219 178.912 176.600 0.154 0.000 1.000 118 E CA 1.866 58.376 56.400 0.182 0.000 0.803 118 E CB -0.052 29.625 29.700 -0.039 0.000 0.750 118 E HN 0.589 nan 8.360 nan 0.000 0.448 119 K N 0.036 120.496 120.400 0.100 0.000 2.057 119 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 119 K C 1.924 178.572 176.600 0.081 0.000 1.050 119 K CA 1.761 58.091 56.287 0.071 0.000 0.935 119 K CB 0.085 32.613 32.500 0.047 0.000 0.715 119 K HN 0.025 nan 8.250 nan 0.000 0.439 120 E N 0.119 120.392 120.200 0.121 0.000 2.112 120 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 120 E C 1.631 178.231 176.600 -0.001 0.000 0.979 120 E CA 0.955 57.397 56.400 0.070 0.000 0.814 120 E CB 0.244 30.013 29.700 0.114 0.000 0.762 120 E HN 0.283 nan 8.360 nan 0.000 0.460 121 L N -2.146 119.083 121.223 0.010 0.000 2.730 121 L HA 0.197 4.537 4.340 -0.000 0.000 0.236 121 L C 1.423 178.210 176.870 -0.138 0.000 1.061 121 L CA 0.074 54.842 54.840 -0.119 0.000 0.898 121 L CB 0.128 42.042 42.059 -0.241 0.000 1.270 121 L HN 0.083 nan 8.230 nan 0.000 0.500 122 Y N 0.626 120.932 120.300 0.010 0.000 2.230 122 Y HA 0.172 4.722 4.550 -0.000 0.000 0.294 122 Y C 2.130 178.019 175.900 -0.018 0.000 1.120 122 Y CA 1.032 59.127 58.100 -0.008 0.000 1.129 122 Y CB -0.382 38.059 38.460 -0.030 0.000 1.040 122 Y HN 0.198 nan 8.280 nan 0.000 0.519 123 G N 0.825 109.713 108.800 0.147 0.000 2.651 123 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.315 123 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.315 123 G C 0.455 175.389 174.900 0.056 0.000 1.258 123 G CA 0.826 45.967 45.100 0.069 0.000 1.002 123 G HN 0.395 nan 8.290 nan 0.000 0.551 124 D N 1.801 122.224 120.400 0.039 0.000 2.328 124 D HA 0.324 4.964 4.640 -0.000 0.000 0.226 124 D C 2.175 178.501 176.300 0.043 0.000 1.066 124 D CA 0.801 54.816 54.000 0.024 0.000 0.861 124 D CB -0.056 40.751 40.800 0.012 0.000 0.912 124 D HN 0.649 nan 8.370 nan 0.000 0.521 125 A N 0.652 123.526 122.820 0.090 0.000 2.239 125 A HA 0.056 4.376 4.320 -0.000 0.000 0.209 125 A C 1.002 178.672 177.584 0.142 0.000 1.171 125 A CA 0.210 52.323 52.037 0.126 0.000 0.768 125 A CB -0.073 19.021 19.000 0.158 0.000 0.790 125 A HN 0.257 nan 8.150 nan 0.000 0.478 126 I N -0.479 120.121 120.570 0.050 0.000 2.498 126 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 126 I C -1.091 174.947 176.117 -0.132 0.000 1.032 126 I CA -0.745 60.483 61.300 -0.120 0.000 1.073 126 I CB 1.815 39.522 38.000 -0.488 0.000 1.251 126 I HN -0.050 nan 8.210 nan 0.000 0.426 127 K N 7.353 127.681 120.400 -0.121 0.000 2.473 127 K HA 0.342 4.662 4.320 -0.000 0.000 0.246 127 K C 0.373 176.888 176.600 -0.143 0.000 1.011 127 K CA -0.574 55.649 56.287 -0.106 0.000 0.984 127 K CB 1.366 33.836 32.500 -0.050 0.000 1.250 127 K HN 0.517 nan 8.250 nan 0.000 0.454 128 K N 1.373 121.650 120.400 -0.205 0.000 2.211 128 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 128 K C 1.090 177.611 176.600 -0.131 0.000 1.047 128 K CA 1.255 57.397 56.287 -0.242 0.000 0.935 128 K CB 0.122 32.443 32.500 -0.299 0.000 0.728 128 K HN 0.333 nan 8.250 nan 0.000 0.452 129 K N 0.062 120.410 120.400 -0.087 0.000 2.360 129 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 129 K C 1.599 178.193 176.600 -0.010 0.000 1.046 129 K CA 0.833 57.096 56.287 -0.041 0.000 0.945 129 K CB 0.000 32.480 32.500 -0.033 0.000 0.750 129 K HN 0.193 nan 8.250 nan 0.000 0.464 130 C N 0.200 119.493 119.300 -0.012 0.000 2.791 130 C HA 0.238 4.698 4.460 -0.000 0.000 0.270 130 C C 1.298 176.319 174.990 0.052 0.000 1.257 130 C CA -0.222 58.808 59.018 0.020 0.000 1.699 130 C CB -0.540 27.210 27.740 0.016 0.000 1.904 130 C HN 0.325 nan 8.230 nan 0.000 0.603 131 L N 0.505 121.759 121.223 0.052 0.000 3.267 131 L HA 0.309 4.649 4.340 -0.000 0.000 0.289 131 L C 1.289 178.287 176.870 0.213 0.000 1.260 131 L CA -0.104 54.817 54.840 0.136 0.000 1.034 131 L CB -0.062 42.066 42.059 0.116 0.000 1.413 131 L HN 0.335 nan 8.230 nan 0.000 0.594 132 G N 0.352 109.241 108.800 0.147 0.000 2.636 132 G HA2 0.362 4.322 3.960 -0.000 0.000 0.246 132 G HA3 0.362 4.322 3.960 -0.000 0.000 0.246 132 G C 0.130 175.100 174.900 0.118 0.000 1.216 132 G CA -0.509 44.687 45.100 0.160 0.000 0.854 132 G HN 0.043 nan 8.290 nan 0.000 0.572 133 L N -0.068 121.130 121.223 -0.042 0.000 2.506 133 L HA 0.089 4.429 4.340 -0.000 0.000 0.281 133 L C 0.898 177.840 176.870 0.121 0.000 1.228 133 L CA -0.417 54.353 54.840 -0.118 0.000 0.850 133 L CB 0.342 42.168 42.059 -0.389 0.000 1.110 133 L HN 0.380 nan 8.230 nan 0.000 0.496 134 K N 2.965 123.434 120.400 0.114 0.000 2.378 134 K HA 0.038 4.358 4.320 -0.000 0.000 0.288 134 K C -0.270 176.464 176.600 0.222 0.000 1.057 134 K CA 0.246 56.619 56.287 0.143 0.000 0.971 134 K CB 0.339 32.881 32.500 0.071 0.000 0.975 134 K HN 0.461 nan 8.250 nan 0.000 0.475 135 E N 3.007 123.332 120.200 0.208 0.000 2.266 135 E HA 0.198 4.548 4.350 -0.000 0.000 0.277 135 E C -0.903 175.684 176.600 -0.022 0.000 1.018 135 E CA -0.899 55.536 56.400 0.059 0.000 0.840 135 E CB 0.958 30.683 29.700 0.041 0.000 1.082 135 E HN 0.354 nan 8.360 nan 0.000 0.395 136 V N 7.194 127.016 119.914 -0.155 0.000 2.439 136 V HA 0.064 4.184 4.120 -0.000 0.000 0.271 136 V C -1.306 174.692 176.094 -0.160 0.000 1.040 136 V CA -0.828 61.386 62.300 -0.143 0.000 1.002 136 V CB 0.850 32.499 31.823 -0.291 0.000 1.000 136 V HN 0.777 nan 8.190 nan 0.000 0.477 137 P HA -0.012 nan 4.420 nan 0.000 0.229 137 P C 0.304 177.539 177.300 -0.109 0.000 1.160 137 P CA 0.701 63.750 63.100 -0.086 0.000 0.777 137 P CB 0.555 32.224 31.700 -0.051 0.000 0.814 138 R N 0.607 121.005 120.500 -0.169 0.000 2.476 138 R HA 0.530 4.870 4.340 -0.000 0.000 0.305 138 R C -0.551 175.738 176.300 -0.018 0.000 0.965 138 R CA -0.660 55.363 56.100 -0.128 0.000 0.867 138 R CB 1.964 32.057 30.300 -0.346 0.000 1.176 138 R HN 0.039 nan 8.270 nan 0.000 0.447 139 I N 2.482 123.121 120.570 0.115 0.000 2.500 139 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 139 I C -0.130 176.069 176.117 0.138 0.000 1.063 139 I CA -0.379 61.003 61.300 0.138 0.000 1.062 139 I CB 2.105 40.094 38.000 -0.018 0.000 1.223 139 I HN 0.519 nan 8.210 nan 0.000 0.435 140 E N 2.616 122.886 120.200 0.116 0.000 2.429 140 E HA 0.575 4.925 4.350 -0.000 0.000 0.276 140 E C -1.261 175.298 176.600 -0.070 0.000 0.953 140 E CA -0.752 55.597 56.400 -0.084 0.000 0.787 140 E CB 3.023 32.524 29.700 -0.332 0.000 1.307 140 E HN 0.436 nan 8.360 nan 0.000 0.458 141 S N 0.927 116.578 115.700 -0.081 0.000 2.521 141 S HA 0.561 5.031 4.470 -0.000 0.000 0.295 141 S C -1.786 172.818 174.600 0.007 0.000 1.098 141 S CA -0.578 57.624 58.200 0.004 0.000 0.999 141 S CB 0.602 63.762 63.200 -0.066 0.000 1.034 141 S HN 0.454 nan 8.310 nan 0.000 0.483 142 F N 5.955 125.894 119.950 -0.018 0.000 2.359 142 F HA 0.432 4.959 4.527 -0.000 0.000 0.369 142 F C 0.418 176.263 175.800 0.075 0.000 1.084 142 F CA -0.410 57.523 58.000 -0.113 0.000 1.096 142 F CB -0.066 38.890 39.000 -0.074 0.000 1.335 142 F HN 0.879 nan 8.300 nan 0.000 0.457 143 H N 3.937 122.853 119.070 -0.257 0.000 2.626 143 H HA -0.196 4.360 4.556 0.000 0.000 0.317 143 H C 1.422 176.747 175.328 -0.004 0.000 1.140 143 H CA 1.057 56.992 56.048 -0.188 0.000 1.134 143 H CB -1.343 28.212 29.762 -0.344 0.000 1.486 143 H HN 1.136 nan 8.280 nan 0.000 0.417 144 G N -1.049 107.680 108.800 -0.118 0.000 2.234 144 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.235 144 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.235 144 G C 0.040 174.508 174.900 -0.719 0.000 0.997 144 G CA 0.067 44.838 45.100 -0.550 0.000 0.623 144 G HN 0.322 nan 8.290 nan 0.000 0.514 145 F N 1.748 121.667 119.950 -0.051 0.000 2.421 145 F HA 0.641 5.168 4.527 0.000 0.000 0.358 145 F C 0.920 176.860 175.800 0.233 0.000 1.115 145 F CA -0.649 57.483 58.000 0.220 0.000 1.160 145 F CB 0.885 40.138 39.000 0.422 0.000 1.123 145 F HN -0.028 nan 8.300 nan 0.000 0.508 146 I N 4.610 125.256 120.570 0.125 0.000 2.336 146 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 146 I C -0.830 175.193 176.117 -0.157 0.000 0.991 146 I CA -0.699 60.597 61.300 -0.006 0.000 1.227 146 I CB 0.832 38.739 38.000 -0.155 0.000 1.366 146 I HN 0.427 nan 8.210 nan 0.000 0.466 147 Y N 3.451 123.776 120.300 0.042 0.000 2.509 147 Y HA 0.753 5.303 4.550 0.000 0.000 0.341 147 Y C 0.633 176.651 175.900 0.198 0.000 1.038 147 Y CA -0.850 57.325 58.100 0.125 0.000 1.089 147 Y CB 2.130 40.693 38.460 0.171 0.000 1.241 147 Y HN 0.536 nan 8.280 nan 0.000 0.468 148 G N -0.222 108.731 108.800 0.254 0.000 2.498 148 G HA2 0.554 4.514 3.960 -0.000 0.000 0.312 148 G HA3 0.554 4.514 3.960 -0.000 0.000 0.312 148 G C -1.888 172.854 174.900 -0.263 0.000 1.230 148 G CA -0.726 44.370 45.100 -0.007 0.000 0.968 148 G HN 0.792 nan 8.290 nan 0.000 0.481 149 C N 1.479 120.418 119.300 -0.602 0.000 2.608 149 C HA 0.552 5.012 4.460 -0.000 0.000 0.325 149 C C 0.844 175.498 174.990 -0.561 0.000 1.147 149 C CA -0.827 57.721 59.018 -0.783 0.000 1.359 149 C CB -0.147 26.741 27.740 -1.421 0.000 1.912 149 C HN 0.759 nan 8.230 nan 0.000 0.466 150 F N 1.262 121.050 119.950 -0.269 0.000 2.502 150 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 150 F C 1.376 177.074 175.800 -0.170 0.000 1.111 150 F CA 0.639 58.526 58.000 -0.187 0.000 1.445 150 F CB 0.169 39.085 39.000 -0.141 0.000 1.081 150 F HN 0.556 nan 8.300 nan 0.000 0.558 151 D N 0.314 120.689 120.400 -0.042 0.000 2.412 151 D HA 0.293 4.933 4.640 -0.000 0.000 0.224 151 D C 0.924 177.169 176.300 -0.092 0.000 1.093 151 D CA -0.001 53.992 54.000 -0.010 0.000 0.850 151 D CB 1.607 42.465 40.800 0.096 0.000 1.046 151 D HN 0.099 nan 8.370 nan 0.000 0.507 152 A N 4.002 126.788 122.820 -0.057 0.000 2.076 152 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 152 A C 1.573 179.111 177.584 -0.077 0.000 1.160 152 A CA 1.174 53.165 52.037 -0.077 0.000 0.653 152 A CB -0.214 18.765 19.000 -0.035 0.000 0.801 152 A HN 0.688 nan 8.150 nan 0.000 0.455 153 E N -0.050 120.135 120.200 -0.025 0.000 2.502 153 E HA 0.273 4.623 4.350 -0.000 0.000 0.194 153 E C 0.772 177.225 176.600 -0.246 0.000 1.062 153 E CA -0.017 56.367 56.400 -0.025 0.000 0.867 153 E CB -0.071 29.701 29.700 0.119 0.000 0.888 153 E HN 0.635 nan 8.360 nan 0.000 0.510 154 A N 3.014 125.587 122.820 -0.413 0.000 2.466 154 A HA 0.181 4.501 4.320 -0.000 0.000 0.238 154 A C -2.129 175.064 177.584 -0.652 0.000 1.074 154 A CA -1.100 50.371 52.037 -0.944 0.000 0.774 154 A CB -0.156 18.378 19.000 -0.777 0.000 1.015 154 A HN -0.079 nan 8.150 nan 0.000 0.498 155 P HA 0.263 nan 4.420 nan 0.000 0.272 155 P C -2.612 174.640 177.300 -0.081 0.000 1.230 155 P CA -1.277 61.587 63.100 -0.393 0.000 0.788 155 P CB -0.638 30.738 31.700 -0.539 0.000 0.949 156 P HA -0.049 nan 4.420 nan 0.000 0.265 156 P C 1.109 178.253 177.300 -0.260 0.000 1.187 156 P CA -0.058 63.003 63.100 -0.064 0.000 0.766 156 P CB 0.213 31.861 31.700 -0.086 0.000 0.820 157 L N 4.573 125.396 121.223 -0.667 0.000 2.043 157 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 157 L C 1.918 178.465 176.870 -0.539 0.000 1.075 157 L CA 1.965 56.135 54.840 -1.116 0.000 0.752 157 L CB -1.214 40.009 42.059 -1.394 0.000 0.891 157 L HN 0.347 nan 8.230 nan 0.000 0.432 158 I N -0.240 120.134 120.570 -0.327 0.000 2.226 158 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 158 I C 1.981 178.027 176.117 -0.118 0.000 1.100 158 I CA 1.634 62.832 61.300 -0.170 0.000 1.374 158 I CB -0.623 37.344 38.000 -0.055 0.000 1.057 158 I HN 0.369 nan 8.210 nan 0.000 0.413 159 D N -0.767 119.568 120.400 -0.109 0.000 2.144 159 D HA -0.251 4.389 4.640 -0.000 0.000 0.200 159 D C 2.006 178.257 176.300 -0.082 0.000 0.978 159 D CA 1.389 55.361 54.000 -0.047 0.000 0.833 159 D CB -0.458 40.314 40.800 -0.046 0.000 0.961 159 D HN 0.486 nan 8.370 nan 0.000 0.470 160 Y N 1.523 121.572 120.300 -0.417 0.000 2.224 160 Y HA -0.126 4.424 4.550 0.000 0.000 0.289 160 Y C 2.165 177.935 175.900 -0.216 0.000 1.146 160 Y CA 1.115 58.888 58.100 -0.546 0.000 1.182 160 Y CB -0.236 37.936 38.460 -0.480 0.000 0.983 160 Y HN -0.108 nan 8.280 nan 0.000 0.524 161 L N -0.448 120.690 121.223 -0.142 0.000 2.217 161 L HA 0.031 4.371 4.340 -0.000 0.000 0.211 161 L C 2.018 178.839 176.870 -0.081 0.000 1.107 161 L CA 0.574 55.291 54.840 -0.205 0.000 0.783 161 L CB -1.264 40.552 42.059 -0.404 0.000 0.919 161 L HN 0.516 nan 8.230 nan 0.000 0.442 162 G N 0.689 109.490 108.800 0.002 0.000 2.634 162 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.309 162 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.309 162 G C 0.507 175.484 174.900 0.129 0.000 1.265 162 G CA 0.489 45.643 45.100 0.089 0.000 0.998 162 G HN 0.297 nan 8.290 nan 0.000 0.551 163 D N 1.180 121.688 120.400 0.180 0.000 2.310 163 D HA 0.139 4.779 4.640 -0.000 0.000 0.212 163 D C 2.631 179.168 176.300 0.396 0.000 0.965 163 D CA 1.351 55.522 54.000 0.284 0.000 0.879 163 D CB -0.433 40.570 40.800 0.338 0.000 0.921 163 D HN 0.679 nan 8.370 nan 0.000 0.510 164 A N 1.199 124.170 122.820 0.252 0.000 1.969 164 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 164 A C 2.358 180.098 177.584 0.260 0.000 1.169 164 A CA 1.589 53.780 52.037 0.256 0.000 0.635 164 A CB -0.376 18.667 19.000 0.071 0.000 0.810 164 A HN 0.224 nan 8.150 nan 0.000 0.445 165 A N -1.263 121.638 122.820 0.135 0.000 1.908 165 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 165 A C 1.959 179.724 177.584 0.302 0.000 1.181 165 A CA 1.560 53.656 52.037 0.098 0.000 0.627 165 A CB -0.968 18.085 19.000 0.087 0.000 0.818 165 A HN 0.862 nan 8.150 nan 0.000 0.445 166 W N -0.333 121.064 121.300 0.160 0.000 2.321 166 W HA -0.267 4.393 4.660 -0.000 0.000 0.306 166 W C 1.815 178.365 176.519 0.051 0.000 1.217 166 W CA 2.193 59.584 57.345 0.077 0.000 1.257 166 W CB -0.372 29.055 29.460 -0.054 0.000 1.145 166 W HN 0.465 nan 8.180 nan 0.000 0.509 167 Y N -0.269 120.265 120.300 0.390 0.000 2.314 167 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 167 Y C 2.295 178.264 175.900 0.117 0.000 1.129 167 Y CA 1.380 59.623 58.100 0.238 0.000 1.201 167 Y CB -0.862 37.797 38.460 0.332 0.000 0.999 167 Y HN -0.092 nan 8.280 nan 0.000 0.541 168 L N -0.443 120.921 121.223 0.235 0.000 2.240 168 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 168 L C 2.051 179.075 176.870 0.256 0.000 1.106 168 L CA 0.991 55.907 54.840 0.127 0.000 0.793 168 L CB -0.406 41.523 42.059 -0.217 0.000 0.927 168 L HN 0.238 nan 8.230 nan 0.000 0.446 169 E N 0.280 120.584 120.200 0.174 0.000 2.085 169 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 169 E C -0.574 176.115 176.600 0.148 0.000 0.994 169 E CA 1.222 57.665 56.400 0.072 0.000 0.801 169 E CB -0.891 28.831 29.700 0.037 0.000 0.743 169 E HN 0.436 nan 8.360 nan 0.000 0.453 170 P HA -0.165 nan 4.420 nan 0.000 0.215 170 P C 1.307 178.822 177.300 0.359 0.000 1.157 170 P CA 1.621 64.894 63.100 0.288 0.000 0.874 170 P CB -0.014 31.812 31.700 0.210 0.000 0.790 171 T N -1.830 112.947 114.554 0.372 0.000 2.851 171 T HA -0.015 4.335 4.350 -0.000 0.000 0.262 171 T C 1.377 176.144 174.700 0.113 0.000 1.043 171 T CA 1.135 63.436 62.100 0.335 0.000 1.140 171 T CB -0.762 68.281 68.868 0.292 0.000 0.872 171 T HN -0.033 nan 8.240 nan 0.000 0.446 172 F N 1.015 120.945 119.950 -0.034 0.000 2.335 172 F HA 0.279 4.806 4.527 -0.000 0.000 0.296 172 F C 2.288 177.844 175.800 -0.406 0.000 1.091 172 F CA 0.617 58.516 58.000 -0.168 0.000 1.399 172 F CB 0.069 38.981 39.000 -0.146 0.000 1.067 172 F HN 0.011 nan 8.300 nan 0.000 0.520 173 K N -1.338 118.801 120.400 -0.435 0.000 2.286 173 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 173 K C 1.398 177.651 176.600 -0.579 0.000 1.078 173 K CA 0.593 56.325 56.287 -0.926 0.000 0.957 173 K CB -0.183 31.486 32.500 -1.385 0.000 1.018 173 K HN 0.181 nan 8.250 nan 0.000 0.484 174 Y N 0.855 121.063 120.300 -0.153 0.000 2.482 174 Y HA 0.056 4.606 4.550 0.000 0.000 0.270 174 Y C 1.940 177.775 175.900 -0.109 0.000 1.152 174 Y CA 0.372 58.400 58.100 -0.120 0.000 1.292 174 Y CB 0.789 39.178 38.460 -0.117 0.000 1.070 174 Y HN 0.171 nan 8.280 nan 0.000 0.528 175 S N -1.107 114.623 115.700 0.050 0.000 2.593 175 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 175 S C 1.675 176.300 174.600 0.043 0.000 0.966 175 S CA 0.477 58.697 58.200 0.033 0.000 0.914 175 S CB -0.052 63.285 63.200 0.229 0.000 0.776 175 S HN 0.551 nan 8.310 nan 0.000 0.523 176 G N -0.260 108.551 108.800 0.017 0.000 2.159 176 G HA2 0.311 4.271 3.960 -0.000 0.000 0.227 176 G HA3 0.311 4.271 3.960 -0.000 0.000 0.227 176 G C 0.685 175.602 174.900 0.029 0.000 0.986 176 G CA -0.236 44.877 45.100 0.022 0.000 0.651 176 G HN 1.933 nan 8.290 nan 0.000 0.523 177 G N -1.292 107.520 108.800 0.021 0.000 2.770 177 G HA2 0.306 4.266 3.960 -0.000 0.000 0.686 177 G HA3 0.306 4.266 3.960 -0.000 0.000 0.686 177 G C -0.500 174.424 174.900 0.040 0.000 1.180 177 G CA -0.271 44.846 45.100 0.028 0.000 0.767 177 G HN 1.159 nan 8.290 nan 0.000 0.646 178 L N 0.548 121.784 121.223 0.022 0.000 2.313 178 L HA 0.824 5.164 4.340 -0.000 0.000 0.268 178 L C 0.457 177.220 176.870 -0.179 0.000 1.010 178 L CA -1.026 53.791 54.840 -0.039 0.000 0.814 178 L CB 2.054 44.048 42.059 -0.108 0.000 1.304 178 L HN 0.679 nan 8.230 nan 0.000 0.441 179 E N 1.120 121.186 120.200 -0.223 0.000 2.248 179 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 179 E C -1.494 174.868 176.600 -0.396 0.000 0.877 179 E CA -0.877 55.307 56.400 -0.359 0.000 0.759 179 E CB 3.012 32.631 29.700 -0.135 0.000 1.182 179 E HN 0.180 nan 8.360 nan 0.000 0.418 180 L N 3.331 124.177 121.223 -0.629 0.000 2.276 180 L HA 0.260 4.600 4.340 -0.000 0.000 0.286 180 L C -1.055 175.769 176.870 -0.076 0.000 1.061 180 L CA -0.463 54.186 54.840 -0.318 0.000 0.807 180 L CB 1.349 43.126 42.059 -0.469 0.000 1.177 180 L HN 0.319 nan 8.230 nan 0.000 0.429 181 V N 5.633 125.593 119.914 0.077 0.000 2.364 181 V HA 0.659 4.779 4.120 -0.000 0.000 0.272 181 V C 0.790 177.013 176.094 0.215 0.000 1.036 181 V CA -0.223 62.138 62.300 0.101 0.000 0.880 181 V CB 0.596 32.461 31.823 0.069 0.000 0.991 181 V HN 0.912 nan 8.190 nan 0.000 0.460 182 G N 5.331 114.233 108.800 0.170 0.000 2.552 182 G HA2 0.783 4.743 3.960 -0.000 0.000 0.324 182 G HA3 0.783 4.743 3.960 -0.000 0.000 0.324 182 G C -2.428 172.504 174.900 0.053 0.000 1.217 182 G CA -1.126 44.080 45.100 0.177 0.000 0.989 182 G HN 0.611 nan 8.290 nan 0.000 0.490 183 P HA 0.389 nan 4.420 nan 0.000 0.276 183 P C -2.610 174.593 177.300 -0.162 0.000 1.252 183 P CA -1.236 61.831 63.100 -0.055 0.000 0.802 183 P CB 0.837 32.474 31.700 -0.105 0.000 1.035 184 P HA 0.153 nan 4.420 nan 0.000 0.277 184 P C 0.240 177.304 177.300 -0.394 0.000 1.240 184 P CA -0.007 62.725 63.100 -0.613 0.000 0.798 184 P CB 0.446 31.440 31.700 -1.176 0.000 0.979 185 G N 2.273 110.916 108.800 -0.262 0.000 2.432 185 G HA2 0.238 4.198 3.960 -0.000 0.000 0.239 185 G HA3 0.238 4.198 3.960 -0.000 0.000 0.239 185 G C -0.467 174.289 174.900 -0.240 0.000 1.291 185 G CA -0.336 44.653 45.100 -0.185 0.000 0.863 185 G HN 0.431 nan 8.290 nan 0.000 0.560 186 K N 0.509 120.781 120.400 -0.214 0.000 2.482 186 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 186 K C -1.462 175.096 176.600 -0.069 0.000 0.936 186 K CA -0.750 55.412 56.287 -0.209 0.000 0.791 186 K CB 2.994 35.265 32.500 -0.381 0.000 1.213 186 K HN 0.365 nan 8.250 nan 0.000 0.428 187 V N 2.328 122.250 119.914 0.013 0.000 3.120 187 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 187 V C -1.590 174.558 176.094 0.090 0.000 1.238 187 V CA -0.771 61.559 62.300 0.050 0.000 1.008 187 V CB 2.437 34.300 31.823 0.066 0.000 1.064 187 V HN 0.476 nan 8.190 nan 0.000 0.434 188 V N 5.691 125.659 119.914 0.090 0.000 2.439 188 V HA 0.608 4.728 4.120 -0.000 0.000 0.282 188 V C -0.273 175.899 176.094 0.131 0.000 1.039 188 V CA -0.273 62.093 62.300 0.110 0.000 0.913 188 V CB 1.665 33.542 31.823 0.091 0.000 0.983 188 V HN 0.660 nan 8.190 nan 0.000 0.460 189 V N 5.251 125.270 119.914 0.176 0.000 2.604 189 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 189 V C 0.155 176.382 176.094 0.222 0.000 1.043 189 V CA -1.055 61.385 62.300 0.232 0.000 0.888 189 V CB 2.228 34.290 31.823 0.398 0.000 0.995 189 V HN 0.687 nan 8.190 nan 0.000 0.429 190 K N 3.494 123.988 120.400 0.156 0.000 2.751 190 K HA 0.610 4.930 4.320 -0.000 0.000 0.252 190 K C -0.111 176.547 176.600 0.096 0.000 1.277 190 K CA 0.163 56.516 56.287 0.110 0.000 1.226 190 K CB 0.480 33.019 32.500 0.066 0.000 1.658 190 K HN 0.777 nan 8.250 nan 0.000 0.303 191 A N 0.977 123.897 122.820 0.168 0.000 2.556 191 A HA 0.374 4.694 4.320 -0.000 0.000 0.294 191 A C -0.427 177.288 177.584 0.219 0.000 1.091 191 A CA -0.836 51.253 52.037 0.087 0.000 0.704 191 A CB 1.168 20.081 19.000 -0.146 0.000 1.300 191 A HN 0.414 nan 8.150 nan 0.000 0.406 192 N N 1.579 120.350 118.700 0.117 0.000 2.518 192 N HA 0.005 4.745 4.740 -0.000 0.000 0.266 192 N C 1.393 177.080 175.510 0.294 0.000 1.196 192 N CA -0.003 53.166 53.050 0.197 0.000 0.947 192 N CB 0.493 39.048 38.487 0.113 0.000 1.098 192 N HN 0.874 nan 8.380 nan 0.000 0.450 193 W N 4.739 126.273 121.300 0.389 0.000 2.331 193 W HA -0.147 4.513 4.660 0.000 0.000 0.291 193 W C 0.752 177.438 176.519 0.278 0.000 1.214 193 W CA 0.485 58.079 57.345 0.416 0.000 1.228 193 W CB -0.511 29.197 29.460 0.414 0.000 1.135 193 W HN 0.521 nan 8.180 nan 0.000 0.537 194 K N 1.259 121.275 120.400 -0.640 0.000 2.211 194 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 194 K C 2.529 178.947 176.600 -0.303 0.000 1.050 194 K CA 1.972 57.865 56.287 -0.658 0.000 0.945 194 K CB -0.288 31.755 32.500 -0.763 0.000 0.732 194 K HN 0.195 nan 8.250 nan 0.000 0.451 195 S N 0.907 116.444 115.700 -0.272 0.000 2.368 195 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 195 S C 1.920 176.150 174.600 -0.617 0.000 1.030 195 S CA 1.012 58.910 58.200 -0.504 0.000 0.999 195 S CB -0.674 62.136 63.200 -0.650 0.000 0.844 195 S HN 0.189 nan 8.310 nan 0.000 0.459 196 F N 2.659 122.244 119.950 -0.609 0.000 2.146 196 F HA 0.222 4.749 4.527 0.000 0.000 0.298 196 F C 2.964 178.235 175.800 -0.882 0.000 1.096 196 F CA 0.564 57.950 58.000 -1.023 0.000 1.275 196 F CB -1.043 36.630 39.000 -2.212 0.000 1.008 196 F HN 0.312 nan 8.300 nan 0.000 0.480 197 A N 0.793 123.283 122.820 -0.549 0.000 1.902 197 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 197 A C 2.176 179.383 177.584 -0.628 0.000 1.181 197 A CA 1.969 53.799 52.037 -0.346 0.000 0.623 197 A CB -0.988 17.898 19.000 -0.189 0.000 0.818 197 A HN 0.577 nan 8.150 nan 0.000 0.443 198 E N -0.310 119.427 120.200 -0.771 0.000 2.106 198 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 198 E C 1.922 178.084 176.600 -0.731 0.000 0.984 198 E CA 1.118 56.986 56.400 -0.886 0.000 0.806 198 E CB -0.547 28.790 29.700 -0.606 0.000 0.750 198 E HN 0.644 nan 8.360 nan 0.000 0.458 199 N N 0.120 118.558 118.700 -0.435 0.000 2.069 199 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 199 N C 1.533 176.923 175.510 -0.200 0.000 1.031 199 N CA 1.308 54.175 53.050 -0.304 0.000 0.852 199 N CB -0.183 38.137 38.487 -0.279 0.000 1.018 199 N HN 0.187 nan 8.380 nan 0.000 0.423 200 F N 0.553 120.384 119.950 -0.197 0.000 2.367 200 F HA 0.039 4.566 4.527 0.000 0.000 0.298 200 F C 2.286 177.989 175.800 -0.162 0.000 1.094 200 F CA 0.168 58.127 58.000 -0.069 0.000 1.409 200 F CB -0.438 38.633 39.000 0.117 0.000 1.064 200 F HN -0.130 nan 8.300 nan 0.000 0.528 201 V N -1.001 118.835 119.914 -0.131 0.000 2.626 201 V HA -0.013 4.107 4.120 -0.000 0.000 0.252 201 V C 1.787 177.820 176.094 -0.103 0.000 1.067 201 V CA 2.028 64.234 62.300 -0.157 0.000 1.081 201 V CB -0.183 31.484 31.823 -0.260 0.000 0.686 201 V HN 0.412 nan 8.190 nan 0.000 0.468 202 G N -1.542 107.194 108.800 -0.106 0.000 4.490 202 G HA2 0.043 4.003 3.960 -0.000 0.000 0.233 202 G HA3 0.043 4.003 3.960 -0.000 0.000 0.233 202 G C -0.130 174.969 174.900 0.332 0.000 1.027 202 G CA 0.178 45.358 45.100 0.133 0.000 0.829 202 G HN 0.325 nan 8.290 nan 0.000 0.343 203 D N 1.604 122.143 120.400 0.233 0.000 2.845 203 D HA 0.283 4.923 4.640 -0.000 0.000 0.235 203 D C 1.836 178.399 176.300 0.440 0.000 1.158 203 D CA 0.298 54.518 54.000 0.367 0.000 0.990 203 D CB 0.232 41.141 40.800 0.181 0.000 1.094 203 D HN 0.154 nan 8.370 nan 0.000 0.486 204 G N 0.615 109.674 108.800 0.431 0.000 2.443 204 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 204 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 204 G C 1.290 176.469 174.900 0.466 0.000 1.131 204 G CA 0.210 45.638 45.100 0.547 0.000 0.775 204 G HN 0.417 nan 8.290 nan 0.000 0.547 205 Y N 2.155 122.608 120.300 0.255 0.000 2.274 205 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 205 Y C 2.668 178.671 175.900 0.171 0.000 1.145 205 Y CA 1.376 59.582 58.100 0.176 0.000 1.203 205 Y CB -0.517 38.002 38.460 0.099 0.000 0.984 205 Y HN 0.621 nan 8.280 nan 0.000 0.533 206 H N -1.809 117.332 119.070 0.118 0.000 2.470 206 H HA -0.002 4.554 4.556 -0.000 0.000 0.289 206 H C 2.076 177.409 175.328 0.008 0.000 1.033 206 H CA 1.341 57.377 56.048 -0.021 0.000 1.331 206 H CB -0.821 28.913 29.762 -0.047 0.000 1.414 206 H HN 0.201 nan 8.280 nan 0.000 0.545 207 V N 1.709 121.337 119.914 -0.477 0.000 2.252 207 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 207 V C 3.074 179.030 176.094 -0.231 0.000 1.056 207 V CA 2.197 64.198 62.300 -0.497 0.000 1.022 207 V CB -1.228 30.290 31.823 -0.509 0.000 0.641 207 V HN 0.666 nan 8.190 nan 0.000 0.445 208 G N -2.132 106.628 108.800 -0.066 0.000 2.471 208 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 208 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 208 G C 1.371 176.253 174.900 -0.030 0.000 1.125 208 G CA 0.520 45.617 45.100 -0.005 0.000 0.775 208 G HN 0.567 nan 8.290 nan 0.000 0.548 209 W N 0.535 121.731 121.300 -0.174 0.000 2.924 209 W HA 0.041 4.701 4.660 -0.000 0.000 0.273 209 W C 2.369 178.751 176.519 -0.228 0.000 1.046 209 W CA 1.175 58.412 57.345 -0.179 0.000 1.788 209 W CB -0.347 28.998 29.460 -0.192 0.000 1.127 209 W HN 0.153 nan 8.180 nan 0.000 0.571 210 T N 0.238 114.774 114.554 -0.030 0.000 2.699 210 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 210 T C 1.014 175.436 174.700 -0.464 0.000 1.036 210 T CA 1.496 63.442 62.100 -0.256 0.000 1.147 210 T CB -0.477 68.184 68.868 -0.345 0.000 0.862 210 T HN 0.108 nan 8.240 nan 0.000 0.446 211 H N -0.113 118.780 119.070 -0.296 0.000 2.507 211 H HA 0.575 5.131 4.556 -0.000 0.000 0.294 211 H C 1.991 177.029 175.328 -0.483 0.000 1.064 211 H CA 0.134 55.876 56.048 -0.511 0.000 1.138 211 H CB -0.352 28.884 29.762 -0.876 0.000 1.515 211 H HN 0.338 nan 8.280 nan 0.000 0.547 212 A N 1.289 123.930 122.820 -0.299 0.000 1.903 212 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 212 A C 2.618 180.064 177.584 -0.230 0.000 1.191 212 A CA 2.041 53.906 52.037 -0.287 0.000 0.638 212 A CB -0.654 18.113 19.000 -0.387 0.000 0.823 212 A HN 0.447 nan 8.150 nan 0.000 0.451 213 A N -0.529 122.168 122.820 -0.204 0.000 1.898 213 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 213 A C 2.513 180.033 177.584 -0.107 0.000 1.181 213 A CA 2.049 54.005 52.037 -0.135 0.000 0.620 213 A CB -1.008 17.932 19.000 -0.099 0.000 0.819 213 A HN 1.146 nan 8.150 nan 0.000 0.442 214 A N -0.245 122.471 122.820 -0.175 0.000 1.933 214 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 214 A C 2.155 179.658 177.584 -0.136 0.000 1.175 214 A CA 1.452 53.395 52.037 -0.157 0.000 0.628 214 A CB -0.567 17.933 19.000 -0.833 0.000 0.814 214 A HN 0.475 nan 8.150 nan 0.000 0.444 215 L N -1.337 119.727 121.223 -0.264 0.000 2.027 215 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 215 L C 2.866 179.725 176.870 -0.018 0.000 1.074 215 L CA 1.446 56.225 54.840 -0.101 0.000 0.745 215 L CB -0.481 41.502 42.059 -0.127 0.000 0.898 215 L HN 0.337 nan 8.230 nan 0.000 0.433 216 R N -0.232 120.236 120.500 -0.054 0.000 2.081 216 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 216 R C 2.374 178.670 176.300 -0.006 0.000 1.131 216 R CA 1.461 57.541 56.100 -0.035 0.000 0.960 216 R CB -0.353 29.911 30.300 -0.060 0.000 0.856 216 R HN 0.380 nan 8.270 nan 0.000 0.436 217 A N -0.220 122.602 122.820 0.005 0.000 1.872 217 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 217 A C 2.170 179.781 177.584 0.045 0.000 1.187 217 A CA 1.607 53.642 52.037 -0.003 0.000 0.614 217 A CB -0.594 18.377 19.000 -0.050 0.000 0.826 217 A HN 0.469 nan 8.150 nan 0.000 0.442 218 G N -2.779 106.119 108.800 0.164 0.000 2.744 218 G HA2 0.251 4.211 3.960 -0.000 0.000 0.211 218 G HA3 0.251 4.211 3.960 -0.000 0.000 0.211 218 G C 0.480 175.487 174.900 0.179 0.000 1.146 218 G CA 0.594 45.839 45.100 0.241 0.000 0.787 218 G HN 0.295 nan 8.290 nan 0.000 0.534 219 Q N 0.226 120.106 119.800 0.133 0.000 2.475 219 Q HA -0.187 4.153 4.340 -0.000 0.000 0.280 219 Q C 0.733 176.788 176.000 0.091 0.000 1.234 219 Q CA 0.938 56.791 55.803 0.084 0.000 0.873 219 Q CB -2.298 26.470 28.738 0.050 0.000 1.256 219 Q HN 0.583 nan 8.270 nan 0.000 0.475 220 S N -0.327 115.472 115.700 0.166 0.000 2.559 220 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 220 S C 1.851 176.432 174.600 -0.031 0.000 1.336 220 S CA 0.279 58.560 58.200 0.135 0.000 1.037 220 S CB 1.033 64.443 63.200 0.351 0.000 0.853 220 S HN 0.551 nan 8.310 nan 0.000 0.523 221 V N 2.312 122.087 119.914 -0.231 0.000 2.688 221 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 221 V C 1.690 177.358 176.094 -0.710 0.000 1.084 221 V CA 1.577 63.544 62.300 -0.556 0.000 1.103 221 V CB -1.458 29.824 31.823 -0.902 0.000 0.688 221 V HN 0.810 nan 8.190 nan 0.000 0.480 222 F N 2.479 122.191 119.950 -0.396 0.000 2.722 222 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 222 F C 2.638 178.373 175.800 -0.108 0.000 1.175 222 F CA 1.005 58.861 58.000 -0.240 0.000 1.462 222 F CB -0.655 38.229 39.000 -0.193 0.000 1.111 222 F HN 0.384 nan 8.300 nan 0.000 0.592 223 S N -0.926 114.797 115.700 0.038 0.000 2.465 223 S HA -0.212 4.258 4.470 -0.000 0.000 0.241 223 S C 2.219 176.844 174.600 0.042 0.000 1.000 223 S CA 1.036 59.254 58.200 0.029 0.000 0.964 223 S CB -0.999 62.205 63.200 0.006 0.000 0.763 223 S HN 0.446 nan 8.310 nan 0.000 0.512 224 S N 3.016 118.747 115.700 0.053 0.000 2.400 224 S HA -0.058 4.412 4.470 -0.000 0.000 0.232 224 S C 1.737 176.422 174.600 0.143 0.000 1.025 224 S CA 1.003 59.268 58.200 0.108 0.000 0.993 224 S CB -1.045 62.260 63.200 0.175 0.000 0.808 224 S HN 0.926 nan 8.310 nan 0.000 0.478 225 I N -1.057 119.616 120.570 0.172 0.000 3.941 225 I HA 0.577 4.747 4.170 -0.000 0.000 0.335 225 I C 0.666 176.858 176.117 0.124 0.000 1.402 225 I CA -0.749 60.663 61.300 0.186 0.000 1.112 225 I CB -0.404 37.756 38.000 0.267 0.000 1.043 225 I HN 0.210 nan 8.210 nan 0.000 0.395 226 A N 1.782 124.642 122.820 0.067 0.000 2.567 226 A HA 0.361 4.681 4.320 -0.000 0.000 0.240 226 A C 1.624 179.204 177.584 -0.006 0.000 1.053 226 A CA 0.884 52.918 52.037 -0.005 0.000 0.755 226 A CB -0.643 18.336 19.000 -0.036 0.000 0.978 226 A HN 1.217 nan 8.150 nan 0.000 0.507 227 G N 2.017 110.771 108.800 -0.076 0.000 2.168 227 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 227 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 227 G C 0.423 175.453 174.900 0.218 0.000 0.977 227 G CA 0.643 45.684 45.100 -0.098 0.000 0.659 227 G HN 1.601 nan 8.290 nan 0.000 0.533 228 N N -1.921 116.929 118.700 0.250 0.000 2.710 228 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 228 N C 1.428 177.086 175.510 0.246 0.000 1.059 228 N CA 1.811 55.044 53.050 0.305 0.000 0.720 228 N CB -1.298 37.433 38.487 0.406 0.000 0.983 228 N HN 1.493 nan 8.380 nan 0.000 0.544 229 A N -0.704 122.223 122.820 0.178 0.000 1.911 229 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 229 A C 0.805 178.463 177.584 0.123 0.000 1.189 229 A CA 1.037 53.157 52.037 0.138 0.000 0.639 229 A CB 0.446 19.504 19.000 0.097 0.000 0.839 229 A HN 0.251 nan 8.150 nan 0.000 0.449 230 K N -0.384 120.093 120.400 0.128 0.000 2.469 230 K HA 0.609 4.929 4.320 -0.000 0.000 0.254 230 K C -1.263 175.428 176.600 0.152 0.000 0.939 230 K CA -0.671 55.690 56.287 0.123 0.000 0.812 230 K CB 2.110 34.673 32.500 0.104 0.000 1.301 230 K HN 0.174 nan 8.250 nan 0.000 0.433 231 L N 2.232 123.541 121.223 0.144 0.000 2.472 231 L HA 0.223 4.563 4.340 -0.000 0.000 0.260 231 L C -2.019 174.962 176.870 0.185 0.000 1.209 231 L CA -1.843 53.099 54.840 0.171 0.000 0.817 231 L CB -0.067 42.072 42.059 0.133 0.000 1.106 231 L HN 0.294 nan 8.230 nan 0.000 0.479 232 P HA 0.040 nan 4.420 nan 0.000 0.268 232 P C -2.034 175.369 177.300 0.171 0.000 1.205 232 P CA -0.991 62.246 63.100 0.229 0.000 0.771 232 P CB 0.011 31.846 31.700 0.225 0.000 0.858 233 P HA -0.147 nan 4.420 nan 0.000 0.221 233 P C 0.710 178.080 177.300 0.116 0.000 1.145 233 P CA 1.363 64.538 63.100 0.126 0.000 0.795 233 P CB 0.124 31.897 31.700 0.122 0.000 0.775 234 E N -0.536 119.744 120.200 0.133 0.000 2.427 234 E HA 0.277 4.627 4.350 -0.000 0.000 0.196 234 E C 1.170 177.851 176.600 0.135 0.000 1.028 234 E CA 0.706 57.178 56.400 0.120 0.000 0.864 234 E CB -0.386 29.396 29.700 0.137 0.000 0.813 234 E HN 0.281 nan 8.360 nan 0.000 0.514 235 G N -0.686 108.202 108.800 0.147 0.000 2.440 235 G HA2 0.082 4.042 3.960 -0.000 0.000 0.684 235 G HA3 0.082 4.042 3.960 -0.000 0.000 0.684 235 G C 0.384 175.384 174.900 0.167 0.000 1.309 235 G CA -0.492 44.702 45.100 0.157 0.000 0.931 235 G HN 0.183 nan 8.290 nan 0.000 0.612 236 A N -0.430 122.462 122.820 0.121 0.000 2.172 236 A HA 0.569 4.889 4.320 -0.000 0.000 0.216 236 A C 2.500 180.045 177.584 -0.066 0.000 1.154 236 A CA 2.381 54.449 52.037 0.051 0.000 0.701 236 A CB -0.929 18.088 19.000 0.029 0.000 0.789 236 A HN 2.970 nan 8.150 nan 0.000 0.465 237 G N -1.720 107.088 108.800 0.013 0.000 2.593 237 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.237 237 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.237 237 G C -0.425 174.343 174.900 -0.221 0.000 1.312 237 G CA -0.053 44.891 45.100 -0.260 0.000 0.896 237 G HN 0.808 nan 8.290 nan 0.000 0.574 238 L N -0.435 120.550 121.223 -0.395 0.000 2.359 238 L HA 0.812 5.152 4.340 -0.000 0.000 0.256 238 L C -0.016 176.702 176.870 -0.253 0.000 1.026 238 L CA -0.741 53.936 54.840 -0.272 0.000 0.828 238 L CB 2.418 44.292 42.059 -0.308 0.000 1.406 238 L HN 0.878 nan 8.230 nan 0.000 0.413 239 Q N 1.963 121.668 119.800 -0.159 0.000 2.345 239 Q HA 0.701 5.041 4.340 -0.000 0.000 0.275 239 Q C -1.610 174.335 176.000 -0.091 0.000 1.063 239 Q CA -0.793 54.938 55.803 -0.121 0.000 0.819 239 Q CB 2.985 31.691 28.738 -0.053 0.000 1.356 239 Q HN 0.578 nan 8.270 nan 0.000 0.418 240 M N -0.054 119.471 119.600 -0.125 0.000 2.593 240 M HA 0.768 5.248 4.480 -0.000 0.000 0.290 240 M C -1.062 175.246 176.300 0.014 0.000 1.244 240 M CA -0.408 54.841 55.300 -0.086 0.000 0.857 240 M CB 2.107 34.507 32.600 -0.334 0.000 1.738 240 M HN 0.387 nan 8.290 nan 0.000 0.461 241 T N -0.016 114.616 114.554 0.130 0.000 2.812 241 T HA 0.949 5.299 4.350 -0.000 0.000 0.294 241 T C -1.365 173.481 174.700 0.243 0.000 1.159 241 T CA 0.081 62.286 62.100 0.174 0.000 1.008 241 T CB 1.342 70.340 68.868 0.218 0.000 1.289 241 T HN 1.352 nan 8.240 nan 0.000 0.514 242 S N 0.603 116.343 115.700 0.066 0.000 2.651 242 S HA 0.466 4.936 4.470 -0.000 0.000 0.279 242 S C 0.870 174.963 174.600 -0.846 0.000 1.148 242 S CA -0.760 57.307 58.200 -0.221 0.000 0.837 242 S CB 1.703 64.847 63.200 -0.092 0.000 1.138 242 S HN 0.890 nan 8.310 nan 0.000 0.478 243 K N -0.160 119.331 120.400 -1.514 0.000 2.063 243 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 243 K C 0.623 176.630 176.600 -0.988 0.000 1.048 243 K CA 1.685 56.831 56.287 -1.903 0.000 0.928 243 K CB -0.395 31.040 32.500 -1.775 0.000 0.713 243 K HN 0.752 nan 8.250 nan 0.000 0.442 244 Y N -0.739 119.261 120.300 -0.501 0.000 2.470 244 Y HA 0.203 4.753 4.550 0.000 0.000 0.284 244 Y C 1.324 176.832 175.900 -0.654 0.000 1.188 244 Y CA 0.281 58.104 58.100 -0.462 0.000 1.269 244 Y CB 1.055 39.147 38.460 -0.613 0.000 1.094 244 Y HN 0.425 nan 8.280 nan 0.000 0.518 245 G N -0.876 107.694 108.800 -0.383 0.000 2.238 245 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 245 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 245 G C 0.315 175.270 174.900 0.090 0.000 0.996 245 G CA -0.001 44.924 45.100 -0.292 0.000 0.632 245 G HN 0.203 nan 8.290 nan 0.000 0.503 246 S N 0.725 116.458 115.700 0.055 0.000 2.562 246 S HA 0.583 5.053 4.470 -0.000 0.000 0.281 246 S C 0.641 175.319 174.600 0.130 0.000 1.333 246 S CA 0.636 58.930 58.200 0.156 0.000 1.052 246 S CB 1.479 64.715 63.200 0.061 0.000 0.884 246 S HN 1.670 nan 8.310 nan 0.000 0.506 247 G N 1.072 109.968 108.800 0.160 0.000 2.608 247 G HA2 0.697 4.657 3.960 -0.000 0.000 0.291 247 G HA3 0.697 4.657 3.960 -0.000 0.000 0.291 247 G C -1.274 173.665 174.900 0.065 0.000 1.425 247 G CA -0.875 44.284 45.100 0.099 0.000 0.787 247 G HN 0.770 nan 8.290 nan 0.000 0.484 248 M N -0.644 118.954 119.600 -0.003 0.000 2.790 248 M HA 0.701 5.181 4.480 -0.000 0.000 0.272 248 M C -0.670 175.587 176.300 -0.072 0.000 1.168 248 M CA -0.807 54.472 55.300 -0.035 0.000 0.829 248 M CB 1.512 34.148 32.600 0.060 0.000 1.675 248 M HN 1.207 nan 8.290 nan 0.000 0.505 249 G N 0.681 109.450 108.800 -0.051 0.000 2.441 249 G HA2 0.701 4.661 3.960 -0.000 0.000 0.334 249 G HA3 0.701 4.661 3.960 -0.000 0.000 0.334 249 G C -1.500 173.351 174.900 -0.081 0.000 1.161 249 G CA -0.849 44.199 45.100 -0.087 0.000 0.935 249 G HN 0.624 nan 8.290 nan 0.000 0.488 250 V N 0.864 120.633 119.914 -0.241 0.000 2.443 250 V HA 0.392 4.512 4.120 -0.000 0.000 0.293 250 V C -1.193 174.609 176.094 -0.486 0.000 1.021 250 V CA -0.580 61.538 62.300 -0.303 0.000 0.848 250 V CB 1.222 32.716 31.823 -0.548 0.000 0.998 250 V HN 0.590 nan 8.190 nan 0.000 0.424 251 F N 3.141 123.024 119.950 -0.113 0.000 2.361 251 F HA 0.448 4.975 4.527 -0.000 0.000 0.364 251 F C 0.233 175.860 175.800 -0.289 0.000 1.117 251 F CA -0.489 57.386 58.000 -0.208 0.000 1.071 251 F CB 0.960 39.947 39.000 -0.023 0.000 1.188 251 F HN 0.467 nan 8.300 nan 0.000 0.464 252 W N 3.238 124.510 121.300 -0.048 0.000 2.295 252 W HA 0.338 4.998 4.660 0.000 0.000 0.335 252 W C 1.286 177.775 176.519 -0.050 0.000 1.351 252 W CA 0.836 58.172 57.345 -0.015 0.000 1.273 252 W CB 0.315 29.767 29.460 -0.012 0.000 1.214 252 W HN 0.881 nan 8.180 nan 0.000 0.563 253 G N 1.878 110.909 108.800 0.386 0.000 2.212 253 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.266 253 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.266 253 G C 0.125 175.293 174.900 0.447 0.000 0.978 253 G CA -0.104 45.211 45.100 0.358 0.000 0.632 253 G HN 0.676 nan 8.290 nan 0.000 0.537 254 Y N 0.521 120.921 120.300 0.168 0.000 2.971 254 Y HA 0.262 4.812 4.550 -0.000 0.000 0.384 254 Y C 1.859 177.838 175.900 0.132 0.000 1.166 254 Y CA -0.609 57.499 58.100 0.014 0.000 1.973 254 Y CB -0.146 38.134 38.460 -0.301 0.000 2.082 254 Y HN 0.330 nan 8.280 nan 0.000 0.420 255 Y N 1.288 121.691 120.300 0.172 0.000 2.315 255 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 255 Y C 2.348 178.270 175.900 0.036 0.000 1.154 255 Y CA 1.604 59.762 58.100 0.097 0.000 1.229 255 Y CB 0.001 38.504 38.460 0.072 0.000 0.980 255 Y HN 0.308 nan 8.280 nan 0.000 0.540 256 S N -1.192 114.500 115.700 -0.013 0.000 2.558 256 S HA 0.287 4.757 4.470 -0.000 0.000 0.217 256 S C 1.731 176.150 174.600 -0.301 0.000 0.975 256 S CA 0.270 58.386 58.200 -0.140 0.000 0.912 256 S CB -0.800 62.406 63.200 0.011 0.000 0.776 256 S HN 0.757 nan 8.310 nan 0.000 0.526 257 G N 3.775 112.460 108.800 -0.193 0.000 2.672 257 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.324 257 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.324 257 G C 0.423 175.160 174.900 -0.272 0.000 1.286 257 G CA 0.718 45.717 45.100 -0.168 0.000 1.004 257 G HN 0.882 nan 8.290 nan 0.000 0.548 258 N N 0.749 119.140 118.700 -0.515 0.000 2.434 258 N HA 0.252 4.992 4.740 -0.000 0.000 0.196 258 N C 0.276 175.481 175.510 -0.509 0.000 1.183 258 N CA 0.165 52.657 53.050 -0.930 0.000 0.849 258 N CB -0.112 37.266 38.487 -1.848 0.000 0.992 258 N HN 0.289 nan 8.380 nan 0.000 0.460 259 F N 0.885 120.672 119.950 -0.272 0.000 2.410 259 F HA 0.358 4.885 4.527 -0.000 0.000 0.334 259 F C 1.298 177.100 175.800 0.002 0.000 1.134 259 F CA -1.726 56.193 58.000 -0.136 0.000 1.227 259 F CB 0.382 39.319 39.000 -0.105 0.000 1.194 259 F HN -0.152 nan 8.300 nan 0.000 0.571 260 S N 0.832 116.699 115.700 0.279 0.000 2.634 260 S HA 0.386 4.856 4.470 -0.000 0.000 0.261 260 S C 1.276 175.963 174.600 0.145 0.000 1.271 260 S CA -0.159 58.182 58.200 0.235 0.000 0.985 260 S CB 1.031 64.375 63.200 0.241 0.000 0.968 260 S HN 0.725 nan 8.310 nan 0.000 0.568 261 A N 1.424 124.310 122.820 0.110 0.000 1.986 261 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 261 A C 1.665 179.283 177.584 0.056 0.000 1.171 261 A CA 2.057 54.136 52.037 0.070 0.000 0.640 261 A CB -0.938 18.094 19.000 0.052 0.000 0.811 261 A HN 0.890 nan 8.150 nan 0.000 0.451 262 D N -1.206 119.222 120.400 0.046 0.000 2.310 262 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 262 D C 1.467 177.777 176.300 0.016 0.000 0.965 262 D CA 0.818 54.831 54.000 0.023 0.000 0.879 262 D CB -0.347 40.456 40.800 0.006 0.000 0.921 262 D HN 0.357 nan 8.370 nan 0.000 0.510 263 M N -0.192 119.426 119.600 0.029 0.000 2.501 263 M HA 0.224 4.704 4.480 -0.000 0.000 0.261 263 M C 2.059 178.415 176.300 0.093 0.000 1.129 263 M CA 0.113 55.431 55.300 0.030 0.000 1.126 263 M CB -0.034 32.567 32.600 0.003 0.000 1.359 263 M HN 0.063 nan 8.290 nan 0.000 0.471 264 I N 0.887 121.513 120.570 0.095 0.000 2.142 264 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 264 I C -0.508 175.674 176.117 0.108 0.000 1.078 264 I CA 1.577 62.938 61.300 0.100 0.000 1.343 264 I CB -1.926 36.114 38.000 0.065 0.000 1.046 264 I HN 0.137 nan 8.210 nan 0.000 0.405 265 P HA -0.144 nan 4.420 nan 0.000 0.215 265 P C 0.962 178.331 177.300 0.116 0.000 1.157 265 P CA 1.534 64.688 63.100 0.090 0.000 0.868 265 P CB -0.049 31.690 31.700 0.066 0.000 0.788 266 D N -0.981 119.485 120.400 0.109 0.000 2.117 266 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 266 D C 2.095 178.517 176.300 0.203 0.000 0.982 266 D CA 0.902 54.981 54.000 0.130 0.000 0.828 266 D CB -0.774 40.077 40.800 0.086 0.000 0.967 266 D HN 0.133 nan 8.370 nan 0.000 0.464 267 L N 0.113 121.460 121.223 0.207 0.000 2.027 267 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 267 L C 2.444 179.604 176.870 0.484 0.000 1.074 267 L CA 0.737 55.769 54.840 0.320 0.000 0.745 267 L CB -0.208 41.979 42.059 0.213 0.000 0.898 267 L HN 0.049 nan 8.230 nan 0.000 0.433 268 M N -0.651 119.157 119.600 0.347 0.000 2.108 268 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 268 M C 2.507 178.934 176.300 0.213 0.000 1.066 268 M CA 1.998 57.475 55.300 0.294 0.000 1.107 268 M CB -1.286 31.428 32.600 0.190 0.000 1.356 268 M HN 0.303 nan 8.290 nan 0.000 0.406 269 A N -0.541 122.399 122.820 0.200 0.000 1.902 269 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 269 A C 2.118 179.803 177.584 0.169 0.000 1.181 269 A CA 1.321 53.449 52.037 0.153 0.000 0.623 269 A CB -1.030 18.054 19.000 0.139 0.000 0.818 269 A HN 0.436 nan 8.150 nan 0.000 0.443 270 F N 0.983 121.013 119.950 0.132 0.000 2.102 270 F HA -0.006 4.521 4.527 0.000 0.000 0.298 270 F C 2.334 178.193 175.800 0.098 0.000 1.105 270 F CA 1.669 59.754 58.000 0.141 0.000 1.239 270 F CB -0.584 38.543 39.000 0.213 0.000 0.991 270 F HN 0.212 nan 8.300 nan 0.000 0.474 271 G N -0.456 108.426 108.800 0.137 0.000 2.402 271 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 271 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 271 G C 1.791 176.619 174.900 -0.121 0.000 1.162 271 G CA 0.682 45.576 45.100 -0.342 0.000 0.777 271 G HN 0.585 nan 8.290 nan 0.000 0.539 272 A N 1.108 123.891 122.820 -0.060 0.000 1.933 272 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 272 A C 2.780 180.334 177.584 -0.051 0.000 1.175 272 A CA 2.150 54.175 52.037 -0.020 0.000 0.628 272 A CB -0.667 18.343 19.000 0.016 0.000 0.814 272 A HN 0.707 nan 8.150 nan 0.000 0.444 273 A N -0.289 122.473 122.820 -0.097 0.000 1.873 273 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 273 A C 2.145 179.610 177.584 -0.197 0.000 1.186 273 A CA 1.887 53.841 52.037 -0.140 0.000 0.616 273 A CB -0.415 18.485 19.000 -0.166 0.000 0.823 273 A HN 0.512 nan 8.150 nan 0.000 0.442 274 K N -0.515 119.713 120.400 -0.287 0.000 2.155 274 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 274 K C 2.267 178.678 176.600 -0.315 0.000 1.052 274 K CA 1.293 57.372 56.287 -0.347 0.000 0.948 274 K CB -0.148 32.066 32.500 -0.477 0.000 0.728 274 K HN 0.644 nan 8.250 nan 0.000 0.448 275 Q N 0.962 120.674 119.800 -0.146 0.000 2.096 275 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 275 Q C 1.889 177.838 176.000 -0.084 0.000 0.982 275 Q CA 1.883 57.653 55.803 -0.055 0.000 0.850 275 Q CB -0.019 28.765 28.738 0.077 0.000 0.901 275 Q HN 0.402 nan 8.270 nan 0.000 0.422 276 E N 0.071 120.222 120.200 -0.082 0.000 2.077 276 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 276 E C 1.850 178.395 176.600 -0.091 0.000 0.989 276 E CA 1.204 57.562 56.400 -0.071 0.000 0.800 276 E CB 0.141 29.806 29.700 -0.059 0.000 0.746 276 E HN 0.311 nan 8.360 nan 0.000 0.452 277 K N 0.232 120.559 120.400 -0.123 0.000 2.025 277 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 277 K C 2.328 178.845 176.600 -0.138 0.000 1.049 277 K CA 1.085 57.297 56.287 -0.125 0.000 0.933 277 K CB -0.156 32.259 32.500 -0.142 0.000 0.714 277 K HN 0.206 nan 8.250 nan 0.000 0.438 278 L N 0.765 121.877 121.223 -0.185 0.000 2.131 278 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 278 L C 2.585 179.365 176.870 -0.150 0.000 1.092 278 L CA 0.839 55.562 54.840 -0.196 0.000 0.759 278 L CB -0.607 41.284 42.059 -0.280 0.000 0.903 278 L HN 0.228 nan 8.230 nan 0.000 0.435 279 A N 0.492 123.246 122.820 -0.109 0.000 1.940 279 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 279 A C 2.249 179.782 177.584 -0.085 0.000 1.176 279 A CA 1.704 53.693 52.037 -0.080 0.000 0.631 279 A CB -0.323 18.645 19.000 -0.053 0.000 0.814 279 A HN 0.413 nan 8.150 nan 0.000 0.446 280 K N -0.434 119.914 120.400 -0.086 0.000 2.288 280 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 280 K C 1.570 178.116 176.600 -0.090 0.000 1.048 280 K CA 1.327 57.568 56.287 -0.076 0.000 0.956 280 K CB -0.048 32.414 32.500 -0.063 0.000 0.746 280 K HN 0.660 nan 8.250 nan 0.000 0.461 281 E N 0.798 120.925 120.200 -0.121 0.000 2.127 281 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 281 E C 1.837 178.307 176.600 -0.216 0.000 0.964 281 E CA 0.772 57.083 56.400 -0.149 0.000 0.832 281 E CB 0.230 29.835 29.700 -0.157 0.000 0.790 281 E HN 0.382 nan 8.360 nan 0.000 0.465 282 I N -3.567 116.851 120.570 -0.254 0.000 4.240 282 I HA 0.470 4.640 4.170 -0.000 0.000 0.331 282 I C 0.614 176.624 176.117 -0.179 0.000 1.381 282 I CA -0.158 60.952 61.300 -0.316 0.000 1.136 282 I CB 1.059 38.725 38.000 -0.557 0.000 1.137 282 I HN 0.040 nan 8.210 nan 0.000 0.411 283 G N 1.730 110.458 108.800 -0.121 0.000 2.662 283 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 283 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 283 G C -0.420 174.455 174.900 -0.043 0.000 1.271 283 G CA -0.017 45.043 45.100 -0.067 0.000 0.816 283 G HN 0.147 nan 8.290 nan 0.000 0.608 284 D N -0.543 119.844 120.400 -0.023 0.000 2.097 284 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 284 D C 2.800 179.117 176.300 0.028 0.000 0.989 284 D CA 1.732 55.727 54.000 -0.007 0.000 0.827 284 D CB -0.278 40.511 40.800 -0.017 0.000 0.966 284 D HN 0.350 nan 8.370 nan 0.000 0.456 285 V N 1.205 121.146 119.914 0.046 0.000 2.261 285 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 285 V C 2.473 178.684 176.094 0.196 0.000 1.047 285 V CA 1.719 64.096 62.300 0.129 0.000 1.015 285 V CB -0.373 31.553 31.823 0.171 0.000 0.642 285 V HN 0.148 nan 8.190 nan 0.000 0.446 286 R N 0.009 120.561 120.500 0.086 0.000 2.115 286 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 286 R C 2.385 178.721 176.300 0.061 0.000 1.100 286 R CA 1.220 57.314 56.100 -0.009 0.000 0.980 286 R CB -0.526 29.650 30.300 -0.207 0.000 0.875 286 R HN 0.531 nan 8.270 nan 0.000 0.445 287 A N 1.284 124.134 122.820 0.050 0.000 1.972 287 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 287 A C 2.129 179.840 177.584 0.212 0.000 1.169 287 A CA 1.126 53.216 52.037 0.088 0.000 0.635 287 A CB -0.395 18.610 19.000 0.008 0.000 0.810 287 A HN 0.194 nan 8.150 nan 0.000 0.446 288 R N -0.297 120.328 120.500 0.210 0.000 2.075 288 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 288 R C 1.907 178.449 176.300 0.403 0.000 1.126 288 R CA 1.383 57.653 56.100 0.284 0.000 0.963 288 R CB -0.352 30.090 30.300 0.236 0.000 0.858 288 R HN 0.556 nan 8.270 nan 0.000 0.435 289 I N 0.300 121.131 120.570 0.435 0.000 2.208 289 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 289 I C 2.235 178.522 176.117 0.283 0.000 1.097 289 I CA 1.463 62.982 61.300 0.364 0.000 1.363 289 I CB -0.538 37.630 38.000 0.280 0.000 1.051 289 I HN 0.284 nan 8.210 nan 0.000 0.413 290 Y N 3.223 123.628 120.300 0.175 0.000 2.139 290 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 290 Y C 2.105 178.128 175.900 0.205 0.000 1.179 290 Y CA 1.941 60.141 58.100 0.166 0.000 1.161 290 Y CB -0.231 38.282 38.460 0.088 0.000 0.970 290 Y HN 0.203 nan 8.280 nan 0.000 0.511 291 R N 0.165 120.589 120.500 -0.126 0.000 2.609 291 R HA 0.406 4.746 4.340 -0.000 0.000 0.326 291 R C -0.495 175.924 176.300 0.198 0.000 1.090 291 R CA -0.180 55.791 56.100 -0.216 0.000 1.072 291 R CB -0.531 29.559 30.300 -0.350 0.000 1.330 291 R HN 0.018 nan 8.270 nan 0.000 0.572 292 S N -0.022 115.832 115.700 0.257 0.000 2.745 292 S HA 0.464 4.934 4.470 -0.000 0.000 0.292 292 S C -1.102 173.706 174.600 0.347 0.000 1.133 292 S CA -0.726 57.664 58.200 0.318 0.000 0.998 292 S CB 0.772 64.126 63.200 0.258 0.000 1.087 292 S HN 0.357 nan 8.310 nan 0.000 0.551 293 F N 2.138 122.222 119.950 0.224 0.000 2.391 293 F HA 0.556 5.083 4.527 0.000 0.000 0.359 293 F C -1.380 174.583 175.800 0.272 0.000 1.122 293 F CA -0.769 57.386 58.000 0.258 0.000 1.120 293 F CB 0.189 39.391 39.000 0.336 0.000 1.142 293 F HN 0.185 nan 8.300 nan 0.000 0.483 294 L N 7.113 128.245 121.223 -0.152 0.000 2.296 294 L HA 0.365 4.705 4.340 -0.000 0.000 0.286 294 L C -0.629 176.003 176.870 -0.397 0.000 1.023 294 L CA -0.659 54.145 54.840 -0.061 0.000 0.812 294 L CB 1.559 43.772 42.059 0.257 0.000 1.223 294 L HN 0.638 nan 8.230 nan 0.000 0.421 295 N N 2.059 120.587 118.700 -0.288 0.000 2.372 295 N HA 0.797 5.537 4.740 -0.000 0.000 0.285 295 N C -0.485 174.762 175.510 -0.438 0.000 1.008 295 N CA -0.454 52.372 53.050 -0.373 0.000 0.880 295 N CB 2.695 41.142 38.487 -0.067 0.000 1.239 295 N HN 0.620 nan 8.380 nan 0.000 0.484 296 G N 0.060 108.294 108.800 -0.944 0.000 2.645 296 G HA2 0.589 4.549 3.960 -0.000 0.000 0.292 296 G HA3 0.589 4.549 3.960 -0.000 0.000 0.292 296 G C -1.678 172.916 174.900 -0.510 0.000 1.415 296 G CA -0.498 44.153 45.100 -0.749 0.000 0.785 296 G HN 0.414 nan 8.290 nan 0.000 0.483 297 T N 1.346 115.870 114.554 -0.050 0.000 2.881 297 T HA 0.399 4.749 4.350 -0.000 0.000 0.291 297 T C -0.279 174.600 174.700 0.299 0.000 0.990 297 T CA -0.369 61.825 62.100 0.156 0.000 0.976 297 T CB 1.158 70.129 68.868 0.171 0.000 0.970 297 T HN 0.354 nan 8.240 nan 0.000 0.438 298 I N 3.778 124.535 120.570 0.312 0.000 2.363 298 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 298 I C 0.470 176.806 176.117 0.365 0.000 1.075 298 I CA -0.931 60.535 61.300 0.276 0.000 1.333 298 I CB -0.596 37.517 38.000 0.188 0.000 1.415 298 I HN 0.634 nan 8.210 nan 0.000 0.502 299 F N 10.327 130.420 119.950 0.237 0.000 2.607 299 F HA 0.086 4.613 4.527 -0.000 0.000 0.374 299 F C -1.212 174.778 175.800 0.317 0.000 1.104 299 F CA -0.600 57.561 58.000 0.268 0.000 1.296 299 F CB 0.704 39.749 39.000 0.075 0.000 1.085 299 F HN 0.401 nan 8.300 nan 0.000 0.584 300 P HA -0.054 nan 4.420 nan 0.000 0.224 300 P C -0.255 177.120 177.300 0.124 0.000 1.159 300 P CA 1.033 63.702 63.100 -0.719 0.000 0.824 300 P CB 0.227 31.285 31.700 -1.070 0.000 0.833 301 N N -0.945 117.852 118.700 0.161 0.000 2.387 301 N HA 0.035 4.775 4.740 -0.000 0.000 0.259 301 N C -0.717 174.879 175.510 0.143 0.000 1.369 301 N CA -0.316 52.962 53.050 0.379 0.000 0.867 301 N CB -0.937 37.719 38.487 0.282 0.000 1.341 301 N HN 0.069 nan 8.380 nan 0.000 0.495 302 N N 0.308 119.056 118.700 0.080 0.000 2.407 302 N HA 0.305 5.045 4.740 -0.000 0.000 0.277 302 N C -1.261 174.150 175.510 -0.164 0.000 0.995 302 N CA -0.087 52.858 53.050 -0.174 0.000 0.903 302 N CB 1.230 39.709 38.487 -0.014 0.000 1.218 302 N HN -0.027 nan 8.380 nan 0.000 0.487 303 S N 1.962 117.416 115.700 -0.410 0.000 2.638 303 S HA 0.745 5.215 4.470 -0.000 0.000 0.302 303 S C -1.149 173.292 174.600 -0.266 0.000 1.096 303 S CA -0.581 57.499 58.200 -0.199 0.000 0.953 303 S CB 1.093 64.284 63.200 -0.015 0.000 1.107 303 S HN 0.570 nan 8.310 nan 0.000 0.503 304 F N -0.688 119.235 119.950 -0.046 0.000 2.668 304 F HA 0.771 5.298 4.527 -0.000 0.000 0.309 304 F C -2.131 173.819 175.800 0.250 0.000 1.117 304 F CA -1.293 56.762 58.000 0.091 0.000 0.951 304 F CB 0.774 39.867 39.000 0.156 0.000 1.323 304 F HN 0.335 nan 8.300 nan 0.000 0.451 305 L N 2.353 123.802 121.223 0.376 0.000 2.362 305 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 305 L C -0.043 176.971 176.870 0.239 0.000 0.998 305 L CA -0.913 53.963 54.840 0.061 0.000 0.820 305 L CB 2.476 44.516 42.059 -0.032 0.000 1.270 305 L HN 0.974 nan 8.230 nan 0.000 0.415 306 T N -1.391 113.240 114.554 0.129 0.000 2.902 306 T HA 0.719 5.069 4.350 -0.000 0.000 0.280 306 T C 0.894 175.552 174.700 -0.070 0.000 0.992 306 T CA 0.335 62.550 62.100 0.191 0.000 1.015 306 T CB 1.895 70.961 68.868 0.330 0.000 1.044 306 T HN 0.967 nan 8.240 nan 0.000 0.520 307 G N 1.570 110.281 108.800 -0.148 0.000 5.347 307 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.299 307 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.299 307 G C 0.817 175.369 174.900 -0.580 0.000 1.492 307 G CA 0.673 45.554 45.100 -0.364 0.000 0.991 307 G HN 2.053 nan 8.290 nan 0.000 0.749 308 S N 1.657 117.032 115.700 -0.543 0.000 3.811 308 S HA 0.627 5.097 4.470 -0.000 0.000 0.205 308 S C 0.853 175.117 174.600 -0.559 0.000 1.445 308 S CA 0.986 58.511 58.200 -1.125 0.000 1.097 308 S CB 0.300 62.762 63.200 -1.230 0.000 1.350 308 S HN 2.075 nan 8.310 nan 0.000 0.471 309 A N 1.674 124.172 122.820 -0.536 0.000 2.500 309 A HA 0.417 4.737 4.320 -0.000 0.000 0.286 309 A C 0.813 178.096 177.584 -0.501 0.000 1.170 309 A CA 0.510 52.018 52.037 -0.881 0.000 0.951 309 A CB -1.208 16.910 19.000 -1.470 0.000 0.965 309 A HN 1.318 nan 8.150 nan 0.000 0.551 310 A N 2.349 125.143 122.820 -0.044 0.000 2.374 310 A HA 0.845 5.165 4.320 -0.000 0.000 0.317 310 A C -0.974 176.963 177.584 0.589 0.000 1.094 310 A CA -0.452 51.738 52.037 0.254 0.000 0.765 310 A CB 1.056 20.181 19.000 0.209 0.000 1.268 310 A HN 0.987 nan 8.150 nan 0.000 0.438 311 F N 1.483 121.635 119.950 0.336 0.000 2.562 311 F HA 0.603 5.130 4.527 -0.000 0.000 0.319 311 F C 0.049 175.927 175.800 0.129 0.000 1.154 311 F CA -0.267 57.888 58.000 0.259 0.000 0.931 311 F CB 1.789 40.948 39.000 0.265 0.000 1.198 311 F HN 0.650 nan 8.300 nan 0.000 0.444 312 R N 4.263 124.535 120.500 -0.380 0.000 2.750 312 R HA 0.836 5.176 4.340 -0.000 0.000 0.281 312 R C -1.816 174.000 176.300 -0.807 0.000 0.972 312 R CA -1.225 54.504 56.100 -0.618 0.000 0.912 312 R CB 2.569 32.166 30.300 -1.172 0.000 1.187 312 R HN 0.349 nan 8.270 nan 0.000 0.464 313 V N 1.579 121.094 119.914 -0.666 0.000 2.531 313 V HA 0.347 4.467 4.120 -0.000 0.000 0.301 313 V C -1.099 174.621 176.094 -0.624 0.000 1.034 313 V CA -0.952 60.978 62.300 -0.616 0.000 0.865 313 V CB 1.708 33.317 31.823 -0.356 0.000 0.995 313 V HN 0.728 nan 8.190 nan 0.000 0.424 314 W N 3.597 124.814 121.300 -0.137 0.000 2.228 314 W HA 0.457 5.117 4.660 0.000 0.000 0.364 314 W C 0.438 176.898 176.519 -0.098 0.000 0.917 314 W CA -0.620 56.641 57.345 -0.141 0.000 1.513 314 W CB 0.223 29.689 29.460 0.010 0.000 1.494 314 W HN 0.414 nan 8.180 nan 0.000 0.346 315 N N 5.312 123.999 118.700 -0.022 0.000 2.411 315 N HA 0.160 4.900 4.740 -0.000 0.000 0.259 315 N C -2.243 173.260 175.510 -0.010 0.000 1.103 315 N CA -1.428 51.547 53.050 -0.125 0.000 0.954 315 N CB 0.889 39.225 38.487 -0.251 0.000 1.085 315 N HN 0.071 nan 8.380 nan 0.000 0.485 316 P HA 0.154 nan 4.420 nan 0.000 0.276 316 P C 0.431 177.803 177.300 0.120 0.000 1.230 316 P CA -0.067 63.088 63.100 0.091 0.000 0.776 316 P CB 1.379 33.009 31.700 -0.117 0.000 0.888 317 I N 1.400 122.058 120.570 0.147 0.000 3.132 317 I HA 0.078 4.248 4.170 -0.000 0.000 0.255 317 I C 0.790 176.864 176.117 -0.072 0.000 1.118 317 I CA 0.873 62.215 61.300 0.070 0.000 1.463 317 I CB 0.074 38.102 38.000 0.048 0.000 1.356 317 I HN 0.396 nan 8.210 nan 0.000 0.463 318 D N -1.000 119.209 120.400 -0.319 0.000 2.812 318 D HA 0.020 4.660 4.640 -0.000 0.000 0.318 318 D C 0.514 176.249 176.300 -0.942 0.000 1.234 318 D CA -0.478 52.933 54.000 -0.980 0.000 0.989 318 D CB 0.041 40.555 40.800 -0.477 0.000 1.442 318 D HN 0.028 nan 8.370 nan 0.000 0.537 319 E N -0.302 119.403 120.200 -0.826 0.000 2.333 319 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 319 E C 0.074 176.668 176.600 -0.010 0.000 1.007 319 E CA 1.019 57.297 56.400 -0.202 0.000 0.845 319 E CB -0.360 29.336 29.700 -0.008 0.000 0.766 319 E HN 0.418 nan 8.360 nan 0.000 0.507 320 N N 0.049 118.721 118.700 -0.047 0.000 2.299 320 N HA 0.106 4.846 4.740 -0.000 0.000 0.246 320 N C -1.193 174.349 175.510 0.054 0.000 1.254 320 N CA 0.089 53.155 53.050 0.026 0.000 0.879 320 N CB 1.135 39.630 38.487 0.014 0.000 1.214 320 N HN -0.025 nan 8.380 nan 0.000 0.510 321 T N -0.226 114.364 114.554 0.060 0.000 2.991 321 T HA 0.434 4.784 4.350 -0.000 0.000 0.303 321 T C -0.749 174.048 174.700 0.162 0.000 1.015 321 T CA -0.362 61.796 62.100 0.096 0.000 1.007 321 T CB 2.284 71.172 68.868 0.034 0.000 1.034 321 T HN -0.188 nan 8.240 nan 0.000 0.446 322 T N 2.145 116.825 114.554 0.210 0.000 2.916 322 T HA 0.404 4.754 4.350 -0.000 0.000 0.298 322 T C -0.857 173.930 174.700 0.144 0.000 1.031 322 T CA -0.744 61.481 62.100 0.208 0.000 0.993 322 T CB 2.213 71.241 68.868 0.267 0.000 1.045 322 T HN 0.666 nan 8.240 nan 0.000 0.454 323 E N 2.836 123.121 120.200 0.142 0.000 2.044 323 E HA 0.416 4.766 4.350 -0.000 0.000 0.282 323 E C -0.873 175.865 176.600 0.230 0.000 1.031 323 E CA -0.498 56.016 56.400 0.190 0.000 0.824 323 E CB 0.546 30.394 29.700 0.246 0.000 1.076 323 E HN 0.306 nan 8.360 nan 0.000 0.395 324 V N 5.771 125.800 119.914 0.192 0.000 2.406 324 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 324 V C -0.569 175.686 176.094 0.269 0.000 1.043 324 V CA -0.513 61.882 62.300 0.158 0.000 0.915 324 V CB 0.150 32.026 31.823 0.089 0.000 0.988 324 V HN 0.626 nan 8.190 nan 0.000 0.466 325 W N 2.643 123.839 121.300 -0.174 0.000 2.469 325 W HA 0.653 5.313 4.660 -0.000 0.000 0.320 325 W C 0.202 176.577 176.519 -0.240 0.000 1.086 325 W CA -0.864 56.364 57.345 -0.195 0.000 1.211 325 W CB 1.442 30.817 29.460 -0.140 0.000 1.298 325 W HN 0.376 nan 8.180 nan 0.000 0.525 326 T N 3.721 118.244 114.554 -0.052 0.000 2.864 326 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 326 T C -1.120 173.546 174.700 -0.057 0.000 1.011 326 T CA -0.508 61.578 62.100 -0.022 0.000 0.975 326 T CB 0.367 69.241 68.868 0.010 0.000 0.962 326 T HN 0.049 nan 8.240 nan 0.000 0.448 327 Y N 1.162 121.572 120.300 0.182 0.000 2.496 327 Y HA 0.714 5.264 4.550 -0.000 0.000 0.331 327 Y C 0.539 176.558 175.900 0.198 0.000 1.140 327 Y CA -1.165 57.057 58.100 0.203 0.000 1.166 327 Y CB 1.236 39.878 38.460 0.304 0.000 1.249 327 Y HN 0.738 nan 8.280 nan 0.000 0.479 328 A N 2.135 125.147 122.820 0.320 0.000 2.295 328 A HA 0.773 5.093 4.320 -0.000 0.000 0.318 328 A C -1.182 176.550 177.584 0.248 0.000 1.134 328 A CA -0.471 51.685 52.037 0.198 0.000 0.827 328 A CB 0.106 19.158 19.000 0.087 0.000 1.136 328 A HN 0.652 nan 8.150 nan 0.000 0.493 329 F N 0.465 120.473 119.950 0.096 0.000 2.561 329 F HA 0.803 5.330 4.527 -0.000 0.000 0.321 329 F C -0.400 175.384 175.800 -0.027 0.000 1.065 329 F CA -1.173 56.820 58.000 -0.012 0.000 0.934 329 F CB 1.487 40.455 39.000 -0.053 0.000 1.215 329 F HN 0.587 nan 8.300 nan 0.000 0.471 330 V N -1.120 118.889 119.914 0.159 0.000 3.040 330 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 330 V C -0.851 175.319 176.094 0.127 0.000 1.115 330 V CA -1.150 61.184 62.300 0.057 0.000 0.998 330 V CB 1.719 33.529 31.823 -0.020 0.000 1.042 330 V HN 0.911 nan 8.190 nan 0.000 0.433 331 E N 1.377 121.648 120.200 0.119 0.000 2.289 331 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 331 E C 0.400 177.061 176.600 0.101 0.000 1.032 331 E CA -0.340 56.161 56.400 0.168 0.000 0.854 331 E CB 1.523 31.420 29.700 0.329 0.000 1.046 331 E HN 0.642 nan 8.360 nan 0.000 0.409 332 K N 1.906 122.359 120.400 0.087 0.000 2.160 332 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 332 K C 0.950 177.596 176.600 0.076 0.000 1.047 332 K CA 1.635 57.956 56.287 0.057 0.000 0.930 332 K CB -0.024 32.503 32.500 0.046 0.000 0.720 332 K HN 0.518 nan 8.250 nan 0.000 0.450 333 D N -0.284 120.200 120.400 0.141 0.000 2.328 333 D HA -0.011 4.629 4.640 -0.000 0.000 0.221 333 D C 0.418 176.861 176.300 0.238 0.000 1.072 333 D CA 0.036 54.142 54.000 0.177 0.000 0.850 333 D CB -0.177 40.736 40.800 0.187 0.000 0.922 333 D HN 0.046 nan 8.370 nan 0.000 0.516 334 M N 0.908 120.562 119.600 0.089 0.000 2.248 334 M HA 0.213 4.693 4.480 -0.000 0.000 0.337 334 M C -2.130 174.141 176.300 -0.049 0.000 1.121 334 M CA -1.420 53.770 55.300 -0.182 0.000 1.155 334 M CB 0.473 32.825 32.600 -0.413 0.000 1.514 334 M HN -0.241 nan 8.290 nan 0.000 0.452 335 P HA -0.050 nan 4.420 nan 0.000 0.267 335 P C 0.076 177.354 177.300 -0.037 0.000 1.200 335 P CA 0.165 63.263 63.100 -0.002 0.000 0.772 335 P CB 0.515 32.225 31.700 0.016 0.000 0.855 336 E N 2.263 122.452 120.200 -0.018 0.000 2.085 336 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 336 E C 1.356 177.934 176.600 -0.037 0.000 0.994 336 E CA 1.927 58.311 56.400 -0.026 0.000 0.801 336 E CB -0.833 28.858 29.700 -0.014 0.000 0.743 336 E HN 0.478 nan 8.360 nan 0.000 0.453 337 D N -1.258 119.123 120.400 -0.031 0.000 2.117 337 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 337 D C 1.846 178.113 176.300 -0.056 0.000 0.987 337 D CA 1.077 55.056 54.000 -0.036 0.000 0.829 337 D CB -0.150 40.636 40.800 -0.023 0.000 0.961 337 D HN 0.240 nan 8.370 nan 0.000 0.460 338 L N 0.853 122.035 121.223 -0.069 0.000 2.056 338 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 338 L C 1.894 178.692 176.870 -0.119 0.000 1.078 338 L CA 1.715 56.494 54.840 -0.102 0.000 0.749 338 L CB -0.426 41.544 42.059 -0.148 0.000 0.901 338 L HN -0.073 nan 8.230 nan 0.000 0.433 339 K N -0.764 119.570 120.400 -0.110 0.000 2.044 339 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 339 K C 2.192 178.745 176.600 -0.078 0.000 1.049 339 K CA 1.880 58.112 56.287 -0.091 0.000 0.927 339 K CB -0.254 32.206 32.500 -0.066 0.000 0.713 339 K HN 0.339 nan 8.250 nan 0.000 0.443 340 R N 0.533 120.992 120.500 -0.069 0.000 2.081 340 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 340 R C 2.424 178.670 176.300 -0.090 0.000 1.131 340 R CA 1.274 57.336 56.100 -0.064 0.000 0.960 340 R CB -0.183 30.087 30.300 -0.050 0.000 0.856 340 R HN 0.168 nan 8.270 nan 0.000 0.436 341 R N 0.125 120.560 120.500 -0.107 0.000 2.081 341 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 341 R C 2.320 178.480 176.300 -0.234 0.000 1.131 341 R CA 1.324 57.334 56.100 -0.150 0.000 0.960 341 R CB -0.415 29.804 30.300 -0.135 0.000 0.856 341 R HN 0.047 nan 8.270 nan 0.000 0.436 342 V N 1.060 120.852 119.914 -0.203 0.000 2.295 342 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 342 V C 2.450 178.449 176.094 -0.158 0.000 1.049 342 V CA 2.023 64.195 62.300 -0.213 0.000 1.024 342 V CB -0.765 31.008 31.823 -0.083 0.000 0.648 342 V HN 0.433 nan 8.190 nan 0.000 0.447 343 A N -0.083 122.679 122.820 -0.096 0.000 1.908 343 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 343 A C 1.985 179.531 177.584 -0.064 0.000 1.181 343 A CA 2.224 54.233 52.037 -0.047 0.000 0.627 343 A CB -0.660 18.324 19.000 -0.026 0.000 0.818 343 A HN 0.550 nan 8.150 nan 0.000 0.445 344 D N -0.187 120.151 120.400 -0.102 0.000 2.144 344 D HA 0.020 4.660 4.640 -0.000 0.000 0.200 344 D C 2.201 178.417 176.300 -0.139 0.000 0.978 344 D CA 1.418 55.360 54.000 -0.097 0.000 0.833 344 D CB -0.411 40.332 40.800 -0.095 0.000 0.961 344 D HN 0.421 nan 8.370 nan 0.000 0.470 345 A N 0.492 123.129 122.820 -0.305 0.000 1.969 345 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 345 A C 2.463 179.920 177.584 -0.210 0.000 1.169 345 A CA 0.914 52.650 52.037 -0.502 0.000 0.635 345 A CB -0.609 17.585 19.000 -1.343 0.000 0.810 345 A HN 0.130 nan 8.150 nan 0.000 0.445 346 V N 0.168 120.071 119.914 -0.020 0.000 2.295 346 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 346 V C 2.721 178.865 176.094 0.084 0.000 1.049 346 V CA 2.094 64.500 62.300 0.176 0.000 1.024 346 V CB -0.738 31.178 31.823 0.155 0.000 0.648 346 V HN 0.560 nan 8.190 nan 0.000 0.447 347 Q N -0.219 119.606 119.800 0.041 0.000 2.170 347 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 347 Q C 2.324 178.364 176.000 0.067 0.000 0.976 347 Q CA 1.496 57.327 55.803 0.046 0.000 0.858 347 Q CB -0.533 28.219 28.738 0.023 0.000 0.907 347 Q HN 0.622 nan 8.270 nan 0.000 0.433 348 R N 0.214 120.750 120.500 0.060 0.000 2.096 348 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 348 R C 2.010 178.403 176.300 0.156 0.000 1.127 348 R CA 1.553 57.736 56.100 0.138 0.000 0.968 348 R CB 0.183 30.557 30.300 0.124 0.000 0.861 348 R HN 0.085 nan 8.270 nan 0.000 0.440 349 S N 0.219 115.914 115.700 -0.008 0.000 2.387 349 S HA 0.049 4.519 4.470 -0.000 0.000 0.221 349 S C 1.635 176.187 174.600 -0.080 0.000 1.041 349 S CA 0.988 59.031 58.200 -0.261 0.000 0.959 349 S CB 0.233 63.076 63.200 -0.595 0.000 0.843 349 S HN 0.592 nan 8.310 nan 0.000 0.488 350 I N -1.210 119.373 120.570 0.021 0.000 4.225 350 I HA 0.495 4.665 4.170 -0.000 0.000 0.327 350 I C 0.822 177.030 176.117 0.152 0.000 1.422 350 I CA -0.567 60.811 61.300 0.131 0.000 1.150 350 I CB -0.087 38.028 38.000 0.192 0.000 1.192 350 I HN 0.109 nan 8.210 nan 0.000 0.440 351 G N 2.199 111.066 108.800 0.112 0.000 2.553 351 G HA2 0.307 4.267 3.960 -0.000 0.000 0.278 351 G HA3 0.307 4.267 3.960 -0.000 0.000 0.278 351 G C -1.760 173.205 174.900 0.108 0.000 1.349 351 G CA -0.736 44.419 45.100 0.092 0.000 1.037 351 G HN 0.021 nan 8.290 nan 0.000 0.508 352 P HA -0.036 nan 4.420 nan 0.000 0.217 352 P C 1.088 178.447 177.300 0.099 0.000 1.148 352 P CA 1.994 65.144 63.100 0.083 0.000 0.828 352 P CB 0.227 31.952 31.700 0.042 0.000 0.783 353 A N -0.787 122.092 122.820 0.097 0.000 2.610 353 A HA 0.484 4.804 4.320 -0.000 0.000 0.286 353 A C 0.999 178.683 177.584 0.167 0.000 1.306 353 A CA -0.204 51.904 52.037 0.117 0.000 0.942 353 A CB -0.779 18.275 19.000 0.090 0.000 1.112 353 A HN 0.176 nan 8.150 nan 0.000 0.527 354 G N -0.483 108.421 108.800 0.173 0.000 2.403 354 G HA2 0.359 4.319 3.960 -0.000 0.000 0.259 354 G HA3 0.359 4.319 3.960 -0.000 0.000 0.259 354 G C 0.533 175.593 174.900 0.266 0.000 1.244 354 G CA -0.208 45.011 45.100 0.198 0.000 0.849 354 G HN 0.644 nan 8.290 nan 0.000 0.532 355 F N -0.177 119.915 119.950 0.236 0.000 2.456 355 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 355 F C 1.563 177.534 175.800 0.284 0.000 1.104 355 F CA -0.275 57.860 58.000 0.224 0.000 1.435 355 F CB -0.077 39.023 39.000 0.166 0.000 1.078 355 F HN 0.455 nan 8.300 nan 0.000 0.546 356 W N 1.563 122.615 121.300 -0.413 0.000 2.444 356 W HA 0.064 4.724 4.660 0.000 0.000 0.308 356 W C 2.575 179.143 176.519 0.082 0.000 1.183 356 W CA 1.359 58.536 57.345 -0.280 0.000 1.340 356 W CB -1.082 28.015 29.460 -0.605 0.000 1.138 356 W HN 0.090 nan 8.180 nan 0.000 0.510 357 E N 0.736 121.137 120.200 0.334 0.000 2.171 357 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 357 E C 2.219 178.996 176.600 0.296 0.000 0.997 357 E CA 2.246 58.853 56.400 0.345 0.000 0.810 357 E CB -0.268 29.613 29.700 0.301 0.000 0.738 357 E HN 0.144 nan 8.360 nan 0.000 0.467 358 S N -0.016 115.835 115.700 0.252 0.000 2.419 358 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 358 S C 1.484 176.184 174.600 0.167 0.000 1.016 358 S CA 1.230 59.548 58.200 0.196 0.000 0.974 358 S CB -0.253 63.057 63.200 0.183 0.000 0.786 358 S HN 0.244 nan 8.310 nan 0.000 0.492 359 D N 2.084 122.603 120.400 0.198 0.000 2.117 359 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 359 D C 1.485 177.831 176.300 0.076 0.000 0.987 359 D CA 1.243 55.310 54.000 0.111 0.000 0.829 359 D CB -0.468 40.380 40.800 0.080 0.000 0.961 359 D HN 0.455 nan 8.370 nan 0.000 0.460 360 D N 0.389 120.892 120.400 0.171 0.000 2.224 360 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 360 D C 1.607 177.927 176.300 0.033 0.000 0.965 360 D CA 0.239 54.302 54.000 0.105 0.000 0.852 360 D CB -0.283 40.650 40.800 0.222 0.000 0.947 360 D HN 0.335 nan 8.370 nan 0.000 0.494 361 N N 1.147 119.897 118.700 0.083 0.000 2.049 361 N HA -0.221 4.519 4.740 -0.000 0.000 0.198 361 N C 1.798 177.299 175.510 -0.016 0.000 1.030 361 N CA 1.531 54.615 53.050 0.057 0.000 0.870 361 N CB -0.091 38.449 38.487 0.089 0.000 1.045 361 N HN 0.445 nan 8.380 nan 0.000 0.434 362 E N 0.651 120.843 120.200 -0.014 0.000 2.204 362 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 362 E C 1.115 177.666 176.600 -0.081 0.000 0.989 362 E CA 0.797 57.174 56.400 -0.038 0.000 0.824 362 E CB -0.131 29.556 29.700 -0.021 0.000 0.756 362 E HN 0.342 nan 8.360 nan 0.000 0.477 363 N N 1.157 119.796 118.700 -0.102 0.000 2.058 363 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 363 N C 1.879 177.255 175.510 -0.224 0.000 1.037 363 N CA 1.748 54.707 53.050 -0.153 0.000 0.848 363 N CB -0.285 38.104 38.487 -0.163 0.000 1.021 363 N HN 0.251 nan 8.380 nan 0.000 0.422 364 M N 1.182 120.611 119.600 -0.286 0.000 2.099 364 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 364 M C 1.842 177.951 176.300 -0.319 0.000 1.067 364 M CA 1.298 56.330 55.300 -0.446 0.000 1.124 364 M CB -1.129 31.030 32.600 -0.736 0.000 1.353 364 M HN 0.220 nan 8.290 nan 0.000 0.410 365 E N -0.580 119.504 120.200 -0.193 0.000 2.106 365 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 365 E C 1.889 178.433 176.600 -0.093 0.000 0.984 365 E CA 1.366 57.703 56.400 -0.105 0.000 0.806 365 E CB -0.078 29.600 29.700 -0.037 0.000 0.750 365 E HN 0.428 nan 8.360 nan 0.000 0.458 366 T N 0.753 115.246 114.554 -0.103 0.000 3.035 366 T HA 0.017 4.367 4.350 -0.000 0.000 0.259 366 T C 1.667 176.307 174.700 -0.100 0.000 1.078 366 T CA 0.303 62.354 62.100 -0.081 0.000 1.132 366 T CB 0.043 68.868 68.868 -0.071 0.000 0.900 366 T HN 0.147 nan 8.240 nan 0.000 0.480 367 M N 0.632 120.137 119.600 -0.159 0.000 2.086 367 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 367 M C 2.195 178.400 176.300 -0.158 0.000 1.067 367 M CA 1.671 56.851 55.300 -0.201 0.000 1.116 367 M CB -0.165 32.234 32.600 -0.334 0.000 1.348 367 M HN 0.103 nan 8.290 nan 0.000 0.407 368 S N 0.623 116.233 115.700 -0.150 0.000 2.368 368 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 368 S C 1.761 176.358 174.600 -0.005 0.000 1.029 368 S CA 1.427 59.599 58.200 -0.046 0.000 0.988 368 S CB -0.375 62.799 63.200 -0.044 0.000 0.838 368 S HN 0.604 nan 8.310 nan 0.000 0.462 369 Q N 1.004 120.790 119.800 -0.024 0.000 2.119 369 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 369 Q C 1.692 177.691 176.000 -0.001 0.000 0.972 369 Q CA 0.883 56.683 55.803 -0.005 0.000 0.847 369 Q CB -0.213 28.519 28.738 -0.010 0.000 0.903 369 Q HN 0.426 nan 8.270 nan 0.000 0.433 370 N N 0.302 118.992 118.700 -0.017 0.000 2.223 370 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 370 N C 1.743 177.253 175.510 0.001 0.000 1.016 370 N CA 1.309 54.351 53.050 -0.013 0.000 0.863 370 N CB -0.475 37.992 38.487 -0.033 0.000 0.983 370 N HN 0.320 nan 8.380 nan 0.000 0.429 371 G N 0.718 109.528 108.800 0.017 0.000 2.498 371 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 371 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 371 G C 1.565 176.489 174.900 0.039 0.000 1.119 371 G CA 0.439 45.564 45.100 0.040 0.000 0.766 371 G HN 0.298 nan 8.290 nan 0.000 0.552 372 K N -0.006 120.417 120.400 0.039 0.000 2.305 372 K HA 0.066 4.386 4.320 -0.000 0.000 0.199 372 K C 0.532 177.165 176.600 0.055 0.000 1.047 372 K CA 0.232 56.548 56.287 0.047 0.000 0.976 372 K CB 0.161 32.686 32.500 0.043 0.000 0.765 372 K HN 0.226 nan 8.250 nan 0.000 0.474 373 K N 0.622 121.049 120.400 0.045 0.000 2.249 373 K HA -0.005 4.315 4.320 -0.000 0.000 0.280 373 K C 0.408 177.056 176.600 0.080 0.000 1.033 373 K CA -0.225 56.102 56.287 0.066 0.000 0.946 373 K CB 0.626 33.154 32.500 0.046 0.000 1.005 373 K HN -0.074 nan 8.250 nan 0.000 0.469 374 Y N 2.746 123.050 120.300 0.006 0.000 2.014 374 Y HA -0.375 4.175 4.550 -0.000 0.000 0.272 374 Y C 2.085 177.986 175.900 0.001 0.000 1.164 374 Y CA 1.960 60.063 58.100 0.005 0.000 1.114 374 Y CB 0.168 38.630 38.460 0.003 0.000 0.961 374 Y HN 0.597 nan 8.280 nan 0.000 0.489 375 Q N -0.488 119.358 119.800 0.076 0.000 2.079 375 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 375 Q C 2.441 178.401 176.000 -0.067 0.000 0.974 375 Q CA 1.736 57.526 55.803 -0.023 0.000 0.840 375 Q CB -0.628 28.152 28.738 0.071 0.000 0.898 375 Q HN 0.460 nan 8.270 nan 0.000 0.430 376 S N 1.519 117.202 115.700 -0.028 0.000 2.402 376 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 376 S C 2.096 176.666 174.600 -0.050 0.000 1.021 376 S CA 1.170 59.351 58.200 -0.032 0.000 0.974 376 S CB -0.226 62.965 63.200 -0.015 0.000 0.800 376 S HN 0.546 nan 8.310 nan 0.000 0.484 377 S N 2.099 117.761 115.700 -0.064 0.000 2.469 377 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 377 S C 1.393 175.942 174.600 -0.085 0.000 0.998 377 S CA 1.202 59.365 58.200 -0.062 0.000 0.957 377 S CB -0.472 62.690 63.200 -0.063 0.000 0.764 377 S HN 0.453 nan 8.310 nan 0.000 0.514 378 N N 0.625 119.254 118.700 -0.119 0.000 2.398 378 N HA 0.257 4.997 4.740 -0.000 0.000 0.188 378 N C -0.068 175.395 175.510 -0.078 0.000 1.122 378 N CA -0.136 52.848 53.050 -0.111 0.000 0.866 378 N CB -0.350 38.047 38.487 -0.148 0.000 0.970 378 N HN 0.512 nan 8.380 nan 0.000 0.462 379 I N 0.786 121.316 120.570 -0.066 0.000 2.634 379 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 379 I C 0.002 176.086 176.117 -0.055 0.000 1.124 379 I CA -0.199 61.068 61.300 -0.056 0.000 1.417 379 I CB 0.447 38.416 38.000 -0.050 0.000 1.396 379 I HN 0.030 nan 8.210 nan 0.000 0.571 380 D N 6.009 126.374 120.400 -0.058 0.000 2.256 380 D HA 0.190 4.830 4.640 -0.000 0.000 0.250 380 D C -0.228 176.031 176.300 -0.068 0.000 1.093 380 D CA -0.232 53.728 54.000 -0.065 0.000 0.882 380 D CB 0.963 41.722 40.800 -0.068 0.000 1.185 380 D HN 0.422 nan 8.370 nan 0.000 0.437 381 Q N 0.979 120.734 119.800 -0.075 0.000 2.293 381 Q HA 0.444 4.784 4.340 -0.000 0.000 0.251 381 Q C 0.094 176.039 176.000 -0.090 0.000 0.930 381 Q CA -0.410 55.346 55.803 -0.077 0.000 0.893 381 Q CB 1.524 30.220 28.738 -0.070 0.000 1.215 381 Q HN 0.490 nan 8.270 nan 0.000 0.425 382 I N -1.807 118.710 120.570 -0.088 0.000 2.404 382 I HA 0.715 4.885 4.170 -0.000 0.000 0.293 382 I C -0.489 175.554 176.117 -0.123 0.000 0.992 382 I CA -0.808 60.429 61.300 -0.105 0.000 1.149 382 I CB 1.890 39.833 38.000 -0.096 0.000 1.315 382 I HN 0.533 nan 8.210 nan 0.000 0.446 383 A N 3.962 126.700 122.820 -0.137 0.000 3.201 383 A HA 0.425 4.745 4.320 -0.000 0.000 0.312 383 A C 0.828 178.314 177.584 -0.163 0.000 1.011 383 A CA 0.015 51.953 52.037 -0.166 0.000 0.987 383 A CB -0.383 18.607 19.000 -0.017 0.000 1.060 383 A HN 0.869 nan 8.150 nan 0.000 0.505 384 S N -0.507 115.102 115.700 -0.152 0.000 2.535 384 S HA 0.173 4.643 4.470 -0.000 0.000 0.214 384 S C 0.433 175.027 174.600 -0.010 0.000 0.980 384 S CA -0.153 57.991 58.200 -0.095 0.000 0.907 384 S CB -0.360 62.793 63.200 -0.079 0.000 0.790 384 S HN 0.447 nan 8.310 nan 0.000 0.510 385 L N 3.283 124.453 121.223 -0.088 0.000 2.534 385 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 385 L C 1.279 178.136 176.870 -0.022 0.000 1.178 385 L CA 1.532 56.311 54.840 -0.102 0.000 0.907 385 L CB -0.371 41.554 42.059 -0.223 0.000 1.164 385 L HN 0.553 nan 8.230 nan 0.000 0.482 386 G N 3.658 112.462 108.800 0.005 0.000 2.176 386 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 386 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 386 G C 0.291 175.248 174.900 0.096 0.000 0.979 386 G CA 0.096 45.216 45.100 0.033 0.000 0.641 386 G HN 0.599 nan 8.290 nan 0.000 0.530 387 F N 1.821 121.754 119.950 -0.029 0.000 2.578 387 F HA 0.426 4.953 4.527 -0.000 0.000 0.376 387 F C 1.547 177.341 175.800 -0.011 0.000 1.085 387 F CA 1.250 59.243 58.000 -0.012 0.000 1.260 387 F CB 0.795 39.786 39.000 -0.014 0.000 1.095 387 F HN 1.147 nan 8.300 nan 0.000 0.573 388 G N 4.587 112.957 108.800 -0.717 0.000 2.175 388 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 388 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 388 G C 0.836 175.588 174.900 -0.246 0.000 0.982 388 G CA 0.362 45.130 45.100 -0.553 0.000 0.641 388 G HN 0.653 nan 8.290 nan 0.000 0.527 389 K N 0.078 120.390 120.400 -0.145 0.000 2.477 389 K HA 0.165 4.485 4.320 -0.000 0.000 0.208 389 K C -0.397 176.187 176.600 -0.027 0.000 1.117 389 K CA -0.422 55.825 56.287 -0.068 0.000 1.039 389 K CB 0.766 33.242 32.500 -0.040 0.000 0.937 389 K HN 0.246 nan 8.250 nan 0.000 0.570 390 D N 2.084 122.473 120.400 -0.018 0.000 2.372 390 D HA 0.074 4.714 4.640 -0.000 0.000 0.243 390 D C 0.115 176.433 176.300 0.030 0.000 1.121 390 D CA 0.120 54.139 54.000 0.030 0.000 0.898 390 D CB 1.552 42.393 40.800 0.069 0.000 1.202 390 D HN -0.089 nan 8.370 nan 0.000 0.428 391 V N -0.221 119.729 119.914 0.061 0.000 2.960 391 V HA 0.683 4.803 4.120 -0.000 0.000 0.315 391 V C -1.157 175.014 176.094 0.127 0.000 1.087 391 V CA -0.890 61.452 62.300 0.069 0.000 0.982 391 V CB 1.912 33.763 31.823 0.047 0.000 1.039 391 V HN 0.454 nan 8.190 nan 0.000 0.437 392 Y N 1.039 121.314 120.300 -0.043 0.000 2.512 392 Y HA 0.694 5.244 4.550 -0.000 0.000 0.348 392 Y C 0.774 176.617 175.900 -0.095 0.000 0.990 392 Y CA 0.124 58.170 58.100 -0.090 0.000 1.033 392 Y CB 2.103 40.458 38.460 -0.176 0.000 1.259 392 Y HN 1.614 nan 8.280 nan 0.000 0.461 393 G N 3.378 111.670 108.800 -0.848 0.000 2.176 393 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 393 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 393 G C -0.342 174.391 174.900 -0.278 0.000 1.024 393 G CA 0.306 45.060 45.100 -0.577 0.000 0.755 393 G HN 0.892 nan 8.290 nan 0.000 0.507 394 D N -0.594 119.683 120.400 -0.205 0.000 2.443 394 D HA 0.356 4.996 4.640 -0.000 0.000 0.239 394 D C 1.541 177.741 176.300 -0.168 0.000 1.136 394 D CA 0.243 54.178 54.000 -0.109 0.000 0.879 394 D CB 0.407 41.211 40.800 0.005 0.000 1.195 394 D HN 0.390 nan 8.370 nan 0.000 0.443 395 E N 1.541 121.658 120.200 -0.139 0.000 2.130 395 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 395 E C 1.332 177.786 176.600 -0.244 0.000 0.998 395 E CA 1.301 57.603 56.400 -0.163 0.000 0.806 395 E CB 0.060 29.690 29.700 -0.116 0.000 0.738 395 E HN 0.547 nan 8.360 nan 0.000 0.459 396 C N -1.502 117.607 119.300 -0.317 0.000 2.689 396 C HA 0.148 4.608 4.460 -0.000 0.000 0.336 396 C C 0.211 174.668 174.990 -0.889 0.000 1.304 396 C CA -0.459 58.221 59.018 -0.565 0.000 1.860 396 C CB -0.115 27.217 27.740 -0.680 0.000 2.405 396 C HN 0.238 nan 8.230 nan 0.000 0.557 397 Y N 2.137 122.275 120.300 -0.271 0.000 2.338 397 Y HA 0.425 4.975 4.550 -0.000 0.000 0.328 397 Y C -2.359 173.365 175.900 -0.292 0.000 0.965 397 Y CA -2.538 55.365 58.100 -0.329 0.000 1.208 397 Y CB 0.789 39.294 38.460 0.075 0.000 1.132 397 Y HN 0.090 nan 8.280 nan 0.000 0.469 398 P HA 0.424 nan 4.420 nan 0.000 0.276 398 P C 0.482 177.869 177.300 0.145 0.000 1.252 398 P CA 0.352 63.333 63.100 -0.199 0.000 0.802 398 P CB 1.695 33.190 31.700 -0.342 0.000 1.035 399 G N -0.346 108.519 108.800 0.108 0.000 2.627 399 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 399 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 399 G C -1.091 174.036 174.900 0.377 0.000 1.331 399 G CA -0.474 44.855 45.100 0.382 0.000 0.891 399 G HN 0.491 nan 8.290 nan 0.000 0.539 400 V N 0.480 120.678 119.914 0.472 0.000 2.408 400 V HA 0.520 4.640 4.120 -0.000 0.000 0.267 400 V C 0.537 176.763 176.094 0.220 0.000 1.047 400 V CA -0.269 62.228 62.300 0.328 0.000 0.937 400 V CB 0.962 32.972 31.823 0.313 0.000 0.999 400 V HN 0.908 nan 8.190 nan 0.000 0.472 401 V N 4.337 124.346 119.914 0.158 0.000 2.588 401 V HA 0.798 4.918 4.120 -0.000 0.000 0.304 401 V C 0.522 176.658 176.094 0.071 0.000 1.042 401 V CA -0.387 61.977 62.300 0.107 0.000 0.877 401 V CB 1.917 33.820 31.823 0.133 0.000 0.996 401 V HN 0.897 nan 8.190 nan 0.000 0.425 402 G N 2.187 111.009 108.800 0.037 0.000 2.441 402 G HA2 0.562 4.522 3.960 -0.000 0.000 0.334 402 G HA3 0.562 4.522 3.960 -0.000 0.000 0.334 402 G C -0.094 174.798 174.900 -0.014 0.000 1.161 402 G CA -0.582 44.529 45.100 0.018 0.000 0.935 402 G HN 0.486 nan 8.290 nan 0.000 0.488 403 K N 0.542 120.938 120.400 -0.007 0.000 2.862 403 K HA 0.299 4.619 4.320 -0.000 0.000 0.229 403 K C 0.067 176.650 176.600 -0.028 0.000 1.107 403 K CA -0.020 56.262 56.287 -0.007 0.000 1.222 403 K CB 0.335 32.849 32.500 0.022 0.000 1.067 403 K HN 0.317 nan 8.250 nan 0.000 0.464 404 S N -1.004 114.654 115.700 -0.070 0.000 2.562 404 S HA 0.478 4.948 4.470 -0.000 0.000 0.274 404 S C 0.155 174.644 174.600 -0.184 0.000 1.160 404 S CA -0.357 57.776 58.200 -0.112 0.000 0.933 404 S CB 1.354 64.511 63.200 -0.072 0.000 1.100 404 S HN 0.223 nan 8.310 nan 0.000 0.468 405 A N 4.122 126.726 122.820 -0.360 0.000 2.167 405 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 405 A C 0.633 178.080 177.584 -0.228 0.000 1.151 405 A CA 0.544 52.286 52.037 -0.492 0.000 0.735 405 A CB -0.398 17.848 19.000 -1.257 0.000 0.802 405 A HN 0.765 nan 8.150 nan 0.000 0.467 406 I N 0.793 121.296 120.570 -0.112 0.000 2.276 406 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 406 I C 0.582 176.663 176.117 -0.062 0.000 1.109 406 I CA -0.010 61.316 61.300 0.044 0.000 1.229 406 I CB 0.487 38.554 38.000 0.111 0.000 1.452 406 I HN 0.225 nan 8.210 nan 0.000 0.497 407 G N 3.944 112.725 108.800 -0.031 0.000 2.523 407 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 407 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 407 G C -0.641 174.249 174.900 -0.016 0.000 1.450 407 G CA -0.438 44.627 45.100 -0.057 0.000 0.790 407 G HN 0.488 nan 8.290 nan 0.000 0.496 408 E N -0.218 119.957 120.200 -0.042 0.000 2.693 408 E HA 0.156 4.506 4.350 -0.000 0.000 0.214 408 E C 1.556 178.247 176.600 0.151 0.000 0.990 408 E CA 0.062 56.436 56.400 -0.043 0.000 1.047 408 E CB 0.833 30.309 29.700 -0.373 0.000 1.039 408 E HN 0.409 nan 8.360 nan 0.000 0.475 409 T N 0.520 115.161 114.554 0.145 0.000 2.624 409 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 409 T C 2.120 176.956 174.700 0.226 0.000 1.041 409 T CA 2.122 64.326 62.100 0.174 0.000 1.159 409 T CB -0.253 68.688 68.868 0.120 0.000 0.863 409 T HN 0.305 nan 8.240 nan 0.000 0.434 410 S N 0.257 116.096 115.700 0.232 0.000 2.436 410 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 410 S C 1.793 176.566 174.600 0.288 0.000 1.014 410 S CA 0.353 58.687 58.200 0.223 0.000 0.950 410 S CB -0.709 62.572 63.200 0.135 0.000 0.784 410 S HN 0.482 nan 8.310 nan 0.000 0.504 411 Y N 2.505 122.891 120.300 0.142 0.000 2.145 411 Y HA 0.013 4.564 4.550 0.000 0.000 0.286 411 Y C 2.836 178.931 175.900 0.326 0.000 1.145 411 Y CA 1.218 59.442 58.100 0.206 0.000 1.148 411 Y CB -0.483 38.103 38.460 0.210 0.000 0.981 411 Y HN 0.196 nan 8.280 nan 0.000 0.507 412 R N -0.686 120.074 120.500 0.432 0.000 2.081 412 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 412 R C 2.609 179.101 176.300 0.320 0.000 1.131 412 R CA 1.253 57.553 56.100 0.335 0.000 0.960 412 R CB -1.019 29.423 30.300 0.237 0.000 0.856 412 R HN 0.446 nan 8.270 nan 0.000 0.436 413 G N 0.470 109.448 108.800 0.297 0.000 2.408 413 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 413 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 413 G C 1.245 176.275 174.900 0.215 0.000 1.150 413 G CA 0.250 45.499 45.100 0.249 0.000 0.776 413 G HN 0.261 nan 8.290 nan 0.000 0.542 414 F N 0.396 120.411 119.950 0.108 0.000 2.075 414 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 414 F C 2.440 178.301 175.800 0.101 0.000 1.113 414 F CA 1.415 59.456 58.000 0.069 0.000 1.218 414 F CB -0.127 38.791 39.000 -0.137 0.000 0.984 414 F HN 0.200 nan 8.300 nan 0.000 0.472 415 Y N -0.315 120.232 120.300 0.411 0.000 2.373 415 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 415 Y C 2.704 178.742 175.900 0.230 0.000 1.129 415 Y CA 0.977 59.266 58.100 0.315 0.000 1.226 415 Y CB -0.386 38.252 38.460 0.296 0.000 1.000 415 Y HN -0.036 nan 8.280 nan 0.000 0.549 416 R N 0.601 121.277 120.500 0.293 0.000 2.080 416 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 416 R C 2.328 178.677 176.300 0.081 0.000 1.137 416 R CA 1.530 57.728 56.100 0.164 0.000 0.943 416 R CB -0.480 29.907 30.300 0.144 0.000 0.846 416 R HN 0.343 nan 8.270 nan 0.000 0.431 417 A N -0.136 122.691 122.820 0.012 0.000 1.898 417 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 417 A C 2.011 179.640 177.584 0.075 0.000 1.181 417 A CA 1.252 53.247 52.037 -0.070 0.000 0.620 417 A CB -0.856 17.864 19.000 -0.467 0.000 0.819 417 A HN 0.602 nan 8.150 nan 0.000 0.442 418 Y N 0.531 120.849 120.300 0.030 0.000 2.097 418 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 418 Y C 2.566 178.594 175.900 0.213 0.000 1.152 418 Y CA 2.648 60.883 58.100 0.226 0.000 1.136 418 Y CB -0.457 38.093 38.460 0.151 0.000 0.975 418 Y HN 0.403 nan 8.280 nan 0.000 0.498 419 Q N 0.609 120.520 119.800 0.184 0.000 2.124 419 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 419 Q C 2.273 178.264 176.000 -0.014 0.000 0.977 419 Q CA 1.972 57.810 55.803 0.058 0.000 0.850 419 Q CB -0.707 28.121 28.738 0.150 0.000 0.901 419 Q HN 0.548 nan 8.270 nan 0.000 0.429 420 A N -0.078 122.730 122.820 -0.021 0.000 1.902 420 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 420 A C 1.976 179.547 177.584 -0.022 0.000 1.181 420 A CA 1.693 53.661 52.037 -0.114 0.000 0.623 420 A CB -0.945 17.831 19.000 -0.373 0.000 0.818 420 A HN 0.556 nan 8.150 nan 0.000 0.443 421 H N 0.206 119.338 119.070 0.104 0.000 2.326 421 H HA -0.099 4.457 4.556 0.000 0.000 0.301 421 H C 2.219 177.452 175.328 -0.159 0.000 1.081 421 H CA 1.817 57.836 56.048 -0.050 0.000 1.334 421 H CB -0.424 29.234 29.762 -0.173 0.000 1.385 421 H HN 0.732 nan 8.280 nan 0.000 0.504 422 I N -1.325 119.181 120.570 -0.107 0.000 2.614 422 I HA -0.084 4.086 4.170 -0.000 0.000 0.258 422 I C 1.747 177.929 176.117 0.109 0.000 1.189 422 I CA 1.165 62.408 61.300 -0.095 0.000 1.462 422 I CB -0.174 37.689 38.000 -0.229 0.000 1.092 422 I HN -0.110 nan 8.210 nan 0.000 0.442 423 S N 0.279 116.011 115.700 0.053 0.000 2.527 423 S HA 0.148 4.618 4.470 -0.000 0.000 0.222 423 S C 0.883 175.520 174.600 0.061 0.000 0.985 423 S CA 0.049 58.296 58.200 0.077 0.000 0.921 423 S CB -0.039 63.180 63.200 0.032 0.000 0.772 423 S HN 0.479 nan 8.310 nan 0.000 0.529 424 S N 0.964 116.686 115.700 0.035 0.000 2.593 424 S HA 0.332 4.802 4.470 -0.000 0.000 0.297 424 S C 1.048 175.650 174.600 0.004 0.000 1.112 424 S CA -0.660 57.551 58.200 0.019 0.000 1.043 424 S CB 1.760 64.969 63.200 0.015 0.000 1.054 424 S HN 0.417 nan 8.310 nan 0.000 0.516 425 S N 0.908 116.612 115.700 0.008 0.000 2.503 425 S HA 0.143 4.613 4.470 -0.000 0.000 0.215 425 S C 0.295 174.876 174.600 -0.032 0.000 1.003 425 S CA -0.039 58.157 58.200 -0.006 0.000 0.910 425 S CB -0.455 62.757 63.200 0.020 0.000 0.790 425 S HN 0.811 nan 8.310 nan 0.000 0.514 426 N N -1.654 117.032 118.700 -0.022 0.000 3.179 426 N HA 0.300 5.040 4.740 -0.000 0.000 0.250 426 N C -0.404 175.119 175.510 0.022 0.000 1.507 426 N CA -0.995 52.046 53.050 -0.015 0.000 0.883 426 N CB -0.466 38.058 38.487 0.061 0.000 1.435 426 N HN 0.039 nan 8.380 nan 0.000 0.532 427 W N -0.264 121.098 121.300 0.103 0.000 2.363 427 W HA 0.056 4.716 4.660 -0.000 0.000 0.296 427 W C 2.342 178.970 176.519 0.182 0.000 1.212 427 W CA 2.112 59.550 57.345 0.155 0.000 1.260 427 W CB -0.283 29.236 29.460 0.099 0.000 1.131 427 W HN 0.787 nan 8.180 nan 0.000 0.530 428 A N 0.332 123.359 122.820 0.345 0.000 1.908 428 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 428 A C 1.740 179.427 177.584 0.172 0.000 1.181 428 A CA 2.004 54.179 52.037 0.229 0.000 0.627 428 A CB -0.796 18.294 19.000 0.151 0.000 0.818 428 A HN 0.400 nan 8.150 nan 0.000 0.445 429 E N -1.578 118.702 120.200 0.133 0.000 2.106 429 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 429 E C 1.754 178.381 176.600 0.045 0.000 0.984 429 E CA 1.107 57.548 56.400 0.068 0.000 0.806 429 E CB -0.257 29.469 29.700 0.043 0.000 0.750 429 E HN 0.726 nan 8.360 nan 0.000 0.458 430 F N 2.518 122.436 119.950 -0.054 0.000 2.095 430 F HA -0.211 4.316 4.527 0.000 0.000 0.298 430 F C 2.159 177.931 175.800 -0.047 0.000 1.104 430 F CA 1.397 59.304 58.000 -0.154 0.000 1.232 430 F CB 0.120 38.919 39.000 -0.335 0.000 0.987 430 F HN -0.126 nan 8.300 nan 0.000 0.475 431 E N 0.318 120.633 120.200 0.193 0.000 2.085 431 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 431 E C 1.908 178.464 176.600 -0.072 0.000 0.994 431 E CA 1.452 57.907 56.400 0.092 0.000 0.801 431 E CB -0.893 28.949 29.700 0.237 0.000 0.743 431 E HN 0.439 nan 8.360 nan 0.000 0.453 432 N N 0.751 119.426 118.700 -0.041 0.000 2.166 432 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 432 N C 1.472 176.903 175.510 -0.133 0.000 1.019 432 N CA 1.418 54.431 53.050 -0.062 0.000 0.856 432 N CB -0.120 38.352 38.487 -0.025 0.000 0.993 432 N HN 0.120 nan 8.380 nan 0.000 0.426 433 A N -1.382 121.308 122.820 -0.218 0.000 2.167 433 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 433 A C 1.638 179.015 177.584 -0.344 0.000 1.151 433 A CA 0.930 52.809 52.037 -0.262 0.000 0.735 433 A CB -0.022 18.806 19.000 -0.286 0.000 0.802 433 A HN 0.271 nan 8.150 nan 0.000 0.467 434 S N -1.091 114.355 115.700 -0.424 0.000 2.629 434 S HA 0.140 4.610 4.470 -0.000 0.000 0.236 434 S C 1.435 175.961 174.600 -0.124 0.000 1.010 434 S CA -0.479 57.484 58.200 -0.395 0.000 0.981 434 S CB 0.096 62.809 63.200 -0.811 0.000 0.919 434 S HN 0.575 nan 8.310 nan 0.000 0.514 435 R N 2.389 122.825 120.500 -0.107 0.000 2.117 435 R HA 0.009 4.349 4.340 -0.000 0.000 0.243 435 R C 0.271 176.518 176.300 -0.088 0.000 1.143 435 R CA 1.062 57.133 56.100 -0.049 0.000 0.968 435 R CB -0.199 30.065 30.300 -0.060 0.000 0.863 435 R HN 0.270 nan 8.270 nan 0.000 0.444 436 N N 0.373 118.980 118.700 -0.155 0.000 2.389 436 N HA -0.023 4.717 4.740 -0.000 0.000 0.260 436 N C 0.979 176.254 175.510 -0.392 0.000 1.191 436 N CA -0.057 52.798 53.050 -0.325 0.000 0.885 436 N CB 0.088 38.426 38.487 -0.249 0.000 1.162 436 N HN 0.420 nan 8.380 nan 0.000 0.512 437 W N 1.817 122.911 121.300 -0.343 0.000 2.325 437 W HA -0.246 4.414 4.660 0.000 0.000 0.299 437 W C 1.124 177.505 176.519 -0.230 0.000 1.215 437 W CA 1.420 58.612 57.345 -0.254 0.000 1.244 437 W CB -0.990 28.341 29.460 -0.214 0.000 1.140 437 W HN 0.324 nan 8.180 nan 0.000 0.523 438 H N -0.797 117.471 119.070 -1.337 0.000 2.497 438 H HA 0.312 4.868 4.556 -0.000 0.000 0.282 438 H C 1.272 176.182 175.328 -0.697 0.000 1.003 438 H CA 0.381 55.599 56.048 -1.384 0.000 1.307 438 H CB -0.954 27.362 29.762 -2.411 0.000 1.437 438 H HN 0.040 nan 8.280 nan 0.000 0.544 439 I N 0.000 120.044 120.570 -0.876 0.000 2.984 439 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 439 I CA 0.000 61.033 61.300 -0.444 0.000 1.566 439 I CB 0.000 37.742 38.000 -0.431 0.000 1.214 439 I HN 0.000 nan 8.210 nan 0.000 0.494