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 2rhw_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTESSTSKFV KINEKGFSDF NIHYNEAGNG ETVIMLHGGG PGAGGWSNYY DATA SEQUENCE RNVGPFVDAG YRVILKDSPG FNKSDAVVMD EQRGLVNARA VKGLMDALDI DATA SEQUENCE DRAHLVGNAM GGATALNFAL EYPDRIGKLI LMGPGGLGPS MFAPMPMEGI DATA SEQUENCE KLLFKLYAEP SYETLKQMLQ VFLYDQSLIT EELLQGRWEA IQRQPEHLKN DATA SEQUENCE FLISAQKAPL STWDVTARLG EIKAKTFITW GRDDRFVPLD HGLKLLWNID DATA SEQUENCE DARLHVFSKC GHWAQWEHAD EFNRLVIDFL RHA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 177.028 176.870 0.264 0.000 1.165 4 L CA 0.000 54.976 54.840 0.227 0.000 0.813 4 L CB 0.000 42.263 42.059 0.341 0.000 0.961 5 T N -3.798 110.770 114.554 0.025 0.000 2.887 5 T HA 0.353 4.747 4.350 0.074 0.000 0.292 5 T C 0.460 174.603 174.700 -0.929 0.000 1.087 5 T CA -0.643 61.303 62.100 -0.256 0.000 1.009 5 T CB 2.663 71.430 68.868 -0.169 0.000 1.203 5 T HN 0.640 nan 8.240 nan 0.000 0.518 6 E N 0.702 120.013 120.200 -1.480 0.000 2.058 6 E HA -0.174 4.220 4.350 0.074 0.000 0.194 6 E C 2.027 178.253 176.600 -0.624 0.000 0.997 6 E CA 1.962 57.469 56.400 -1.489 0.000 0.801 6 E CB -0.430 28.520 29.700 -1.251 0.000 0.746 6 E HN 0.664 nan 8.360 nan 0.000 0.450 7 S N 0.080 115.533 115.700 -0.412 0.000 2.368 7 S HA -0.141 4.374 4.470 0.074 0.000 0.225 7 S C 2.128 176.625 174.600 -0.172 0.000 1.030 7 S CA 2.002 60.069 58.200 -0.222 0.000 0.999 7 S CB -0.355 62.751 63.200 -0.156 0.000 0.844 7 S HN 0.430 nan 8.310 nan 0.000 0.459 8 S N 0.291 115.886 115.700 -0.175 0.000 2.447 8 S HA -0.063 4.451 4.470 0.074 0.000 0.233 8 S C 1.724 176.267 174.600 -0.095 0.000 1.006 8 S CA 1.441 59.579 58.200 -0.103 0.000 0.957 8 S CB -0.844 62.319 63.200 -0.063 0.000 0.773 8 S HN 0.748 nan 8.310 nan 0.000 0.507 9 T N -1.549 112.918 114.554 -0.145 0.000 3.040 9 T HA 0.275 4.670 4.350 0.074 0.000 0.250 9 T C 0.708 175.300 174.700 -0.179 0.000 1.058 9 T CA 0.162 62.204 62.100 -0.097 0.000 0.988 9 T CB -0.162 68.710 68.868 0.007 0.000 0.993 9 T HN 0.281 nan 8.240 nan 0.000 0.519 10 S N 1.631 117.212 115.700 -0.198 0.000 2.525 10 S HA 0.325 4.840 4.470 0.074 0.000 0.285 10 S C -0.426 173.960 174.600 -0.357 0.000 1.283 10 S CA -0.234 57.828 58.200 -0.231 0.000 1.072 10 S CB -0.079 63.103 63.200 -0.029 0.000 0.867 10 S HN 0.503 nan 8.310 nan 0.000 0.492 11 K N 2.698 122.650 120.400 -0.747 0.000 2.512 11 K HA 0.531 4.895 4.320 0.074 0.000 0.263 11 K C -1.596 174.474 176.600 -0.884 0.000 0.966 11 K CA -0.611 55.233 56.287 -0.737 0.000 0.851 11 K CB 1.488 33.401 32.500 -0.978 0.000 1.395 11 K HN 0.514 nan 8.250 nan 0.000 0.440 12 F N 0.337 120.204 119.950 -0.138 0.000 2.563 12 F HA 0.623 5.195 4.527 0.074 0.000 0.316 12 F C -0.558 175.348 175.800 0.176 0.000 1.076 12 F CA -0.986 57.058 58.000 0.073 0.000 0.921 12 F CB 2.174 41.225 39.000 0.085 0.000 1.209 12 F HN 0.085 nan 8.300 nan 0.000 0.462 13 V N 3.375 123.543 119.914 0.423 0.000 2.851 13 V HA 0.478 4.643 4.120 0.074 0.000 0.307 13 V C -1.430 174.795 176.094 0.217 0.000 1.129 13 V CA -0.850 61.624 62.300 0.291 0.000 0.932 13 V CB 2.111 34.090 31.823 0.260 0.000 1.024 13 V HN 0.582 nan 8.190 nan 0.000 0.426 14 K N 6.457 126.952 120.400 0.157 0.000 2.234 14 K HA 0.541 4.905 4.320 0.074 0.000 0.282 14 K C -0.326 176.348 176.600 0.122 0.000 1.039 14 K CA -0.118 56.253 56.287 0.138 0.000 0.928 14 K CB 1.544 34.109 32.500 0.108 0.000 1.039 14 K HN 0.815 nan 8.250 nan 0.000 0.470 15 I N -0.679 119.977 120.570 0.144 0.000 2.750 15 I HA 0.463 4.677 4.170 0.074 0.000 0.308 15 I C -0.554 175.650 176.117 0.146 0.000 1.016 15 I CA -0.765 60.593 61.300 0.095 0.000 1.098 15 I CB 1.886 39.885 38.000 -0.001 0.000 1.279 15 I HN 0.246 nan 8.210 nan 0.000 0.454 16 N N 3.396 122.163 118.700 0.113 0.000 2.581 16 N HA 0.388 5.173 4.740 0.074 0.000 0.279 16 N C -1.583 173.995 175.510 0.114 0.000 1.124 16 N CA -0.252 52.879 53.050 0.135 0.000 0.833 16 N CB 1.942 40.487 38.487 0.098 0.000 1.338 16 N HN 0.710 nan 8.380 nan 0.000 0.533 17 E N 1.365 121.668 120.200 0.171 0.000 2.397 17 E HA 0.098 4.493 4.350 0.074 0.000 0.293 17 E C -1.184 175.517 176.600 0.169 0.000 0.930 17 E CA -0.641 55.846 56.400 0.144 0.000 0.793 17 E CB 1.058 30.830 29.700 0.121 0.000 1.259 17 E HN 0.249 nan 8.360 nan 0.000 0.406 18 K N 3.220 123.672 120.400 0.087 0.000 4.889 18 K HA -0.281 4.083 4.320 0.074 0.000 0.283 18 K C 0.661 177.228 176.600 -0.056 0.000 0.677 18 K CA 1.685 57.991 56.287 0.032 0.000 0.756 18 K CB -1.458 31.069 32.500 0.045 0.000 2.093 18 K HN 0.973 nan 8.250 nan 0.000 0.371 19 G N 1.845 110.588 108.800 -0.096 0.000 2.284 19 G HA2 -0.258 3.746 3.960 0.074 0.000 0.216 19 G HA3 -0.258 3.746 3.960 0.074 0.000 0.216 19 G C -0.230 174.472 174.900 -0.329 0.000 1.009 19 G CA -0.077 44.869 45.100 -0.257 0.000 0.625 19 G HN 0.364 nan 8.290 nan 0.000 0.501 20 F N 2.012 121.938 119.950 -0.040 0.000 2.410 20 F HA 0.751 5.322 4.527 0.073 0.000 0.349 20 F C 0.612 176.453 175.800 0.068 0.000 1.117 20 F CA -0.516 57.469 58.000 -0.026 0.000 1.104 20 F CB 2.195 41.133 39.000 -0.104 0.000 1.122 20 F HN 0.037 nan 8.300 nan 0.000 0.483 21 S N 2.455 118.346 115.700 0.318 0.000 2.756 21 S HA 0.311 4.825 4.470 0.074 0.000 0.303 21 S C -0.626 174.123 174.600 0.248 0.000 1.135 21 S CA -0.637 57.697 58.200 0.222 0.000 1.066 21 S CB 0.267 63.553 63.200 0.143 0.000 1.008 21 S HN 0.724 nan 8.310 nan 0.000 0.482 22 D N 2.621 123.144 120.400 0.206 0.000 2.686 22 D HA -0.229 4.455 4.640 0.074 0.000 0.235 22 D C -0.853 175.573 176.300 0.210 0.000 1.160 22 D CA 0.951 55.051 54.000 0.168 0.000 0.645 22 D CB -1.300 39.564 40.800 0.107 0.000 1.039 22 D HN 0.456 nan 8.370 nan 0.000 0.423 23 F N 1.037 121.063 119.950 0.127 0.000 2.410 23 F HA 0.418 4.989 4.527 0.074 0.000 0.349 23 F C 0.467 176.326 175.800 0.097 0.000 1.117 23 F CA -1.066 57.019 58.000 0.143 0.000 1.104 23 F CB 0.718 39.856 39.000 0.230 0.000 1.122 23 F HN -0.097 nan 8.300 nan 0.000 0.483 24 N N 5.920 124.477 118.700 -0.238 0.000 2.430 24 N HA 0.252 5.036 4.740 0.074 0.000 0.265 24 N C -1.235 174.351 175.510 0.127 0.000 1.100 24 N CA -0.145 52.899 53.050 -0.010 0.000 0.961 24 N CB 0.392 38.846 38.487 -0.056 0.000 1.075 24 N HN 0.360 nan 8.380 nan 0.000 0.478 25 I N 3.200 123.940 120.570 0.283 0.000 2.378 25 I HA 0.142 4.356 4.170 0.074 0.000 0.291 25 I C 0.322 176.665 176.117 0.377 0.000 0.992 25 I CA -0.605 60.884 61.300 0.315 0.000 1.154 25 I CB 1.019 39.145 38.000 0.209 0.000 1.315 25 I HN 0.558 nan 8.210 nan 0.000 0.448 26 H N 7.790 126.988 119.070 0.213 0.000 2.487 26 H HA 0.456 5.056 4.556 0.074 0.000 0.333 26 H C -1.551 173.819 175.328 0.071 0.000 1.114 26 H CA -0.142 55.847 56.048 -0.099 0.000 1.310 26 H CB 1.491 31.135 29.762 -0.196 0.000 1.462 26 H HN 0.559 nan 8.280 nan 0.000 0.516 27 Y N 1.271 121.016 120.300 -0.925 0.000 2.609 27 Y HA 0.366 4.960 4.550 0.074 0.000 0.336 27 Y C -1.776 173.748 175.900 -0.626 0.000 1.129 27 Y CA -1.398 56.362 58.100 -0.566 0.000 1.040 27 Y CB 0.719 39.033 38.460 -0.245 0.000 1.310 27 Y HN 0.472 nan 8.280 nan 0.000 0.460 28 N N 1.264 119.856 118.700 -0.181 0.000 2.392 28 N HA 0.357 5.142 4.740 0.074 0.000 0.283 28 N C -1.671 173.898 175.510 0.097 0.000 1.003 28 N CA -0.943 52.063 53.050 -0.074 0.000 0.892 28 N CB 1.956 40.575 38.487 0.221 0.000 1.193 28 N HN 0.709 nan 8.380 nan 0.000 0.487 29 E N 1.836 122.066 120.200 0.050 0.000 2.222 29 E HA 0.787 5.181 4.350 0.074 0.000 0.267 29 E C -1.628 175.042 176.600 0.117 0.000 0.884 29 E CA -0.960 55.522 56.400 0.137 0.000 0.764 29 E CB 1.335 31.151 29.700 0.194 0.000 1.169 29 E HN 0.611 nan 8.360 nan 0.000 0.413 30 A N 2.699 125.599 122.820 0.135 0.000 2.572 30 A HA 0.828 5.193 4.320 0.074 0.000 0.295 30 A C -0.050 177.606 177.584 0.120 0.000 1.072 30 A CA -0.022 52.092 52.037 0.129 0.000 0.691 30 A CB 1.387 20.487 19.000 0.167 0.000 1.291 30 A HN 1.100 nan 8.150 nan 0.000 0.404 31 G N 0.830 109.691 108.800 0.102 0.000 2.796 31 G HA2 0.174 4.178 3.960 0.074 0.000 0.571 31 G HA3 0.174 4.178 3.960 0.074 0.000 0.571 31 G C -0.236 174.709 174.900 0.075 0.000 1.370 31 G CA 0.584 45.739 45.100 0.092 0.000 0.856 31 G HN 2.334 nan 8.290 nan 0.000 0.538 32 N N -1.066 117.669 118.700 0.057 0.000 1.986 32 N HA 0.318 5.102 4.740 0.074 0.000 0.227 32 N C 1.025 176.551 175.510 0.027 0.000 1.387 32 N CA 1.353 54.428 53.050 0.041 0.000 0.810 32 N CB -0.133 38.372 38.487 0.029 0.000 1.140 32 N HN 1.267 nan 8.380 nan 0.000 0.504 33 G N 0.348 109.162 108.800 0.022 0.000 2.546 33 G HA2 0.233 4.238 3.960 0.074 0.000 0.239 33 G HA3 0.233 4.238 3.960 0.074 0.000 0.239 33 G C -0.433 174.495 174.900 0.047 0.000 1.476 33 G CA -0.530 44.566 45.100 -0.007 0.000 1.064 33 G HN 0.218 nan 8.290 nan 0.000 0.561 34 E N 0.069 120.310 120.200 0.068 0.000 2.502 34 E HA 0.122 4.516 4.350 0.074 0.000 0.261 34 E C -0.124 176.615 176.600 0.232 0.000 0.974 34 E CA 0.425 56.917 56.400 0.154 0.000 0.936 34 E CB 0.353 30.219 29.700 0.277 0.000 0.926 34 E HN 0.172 nan 8.360 nan 0.000 0.459 35 T N 2.578 117.184 114.554 0.087 0.000 2.832 35 T HA 0.241 4.635 4.350 0.074 0.000 0.296 35 T C -0.314 174.415 174.700 0.048 0.000 0.968 35 T CA -0.493 61.640 62.100 0.054 0.000 1.107 35 T CB 0.681 69.531 68.868 -0.030 0.000 0.916 35 T HN 0.095 nan 8.240 nan 0.000 0.517 36 V N 5.366 125.318 119.914 0.064 0.000 2.444 36 V HA 0.441 4.605 4.120 0.074 0.000 0.294 36 V C -0.084 175.950 176.094 -0.101 0.000 1.022 36 V CA -0.803 61.501 62.300 0.006 0.000 0.850 36 V CB 1.422 33.245 31.823 -0.001 0.000 0.992 36 V HN 0.785 nan 8.190 nan 0.000 0.426 37 I N 5.784 126.264 120.570 -0.151 0.000 2.321 37 I HA 0.453 4.668 4.170 0.074 0.000 0.291 37 I C -0.064 175.892 176.117 -0.269 0.000 0.998 37 I CA -0.175 61.000 61.300 -0.209 0.000 1.227 37 I CB 1.392 39.249 38.000 -0.238 0.000 1.368 37 I HN 0.426 nan 8.210 nan 0.000 0.466 38 M N 7.466 126.846 119.600 -0.366 0.000 2.268 38 M HA 0.533 5.057 4.480 0.074 0.000 0.344 38 M C -1.020 175.057 176.300 -0.370 0.000 1.106 38 M CA -0.504 54.433 55.300 -0.605 0.000 1.010 38 M CB 1.808 33.634 32.600 -1.290 0.000 1.649 38 M HN 0.372 nan 8.290 nan 0.000 0.443 39 L N 3.260 124.380 121.223 -0.172 0.000 2.356 39 L HA 0.486 4.870 4.340 0.074 0.000 0.277 39 L C -0.292 176.642 176.870 0.108 0.000 0.996 39 L CA -1.015 53.788 54.840 -0.062 0.000 0.822 39 L CB 1.304 43.288 42.059 -0.125 0.000 1.256 39 L HN 0.719 nan 8.230 nan 0.000 0.413 40 H N 0.829 119.970 119.070 0.118 0.000 2.499 40 H HA 0.719 5.319 4.556 0.074 0.000 0.352 40 H C 0.386 175.629 175.328 -0.142 0.000 1.237 40 H CA -0.489 55.564 56.048 0.009 0.000 1.343 40 H CB 0.649 30.374 29.762 -0.062 0.000 1.578 40 H HN 0.561 nan 8.280 nan 0.000 0.577 41 G N -1.364 107.429 108.800 -0.012 0.000 2.621 41 G HA2 0.362 4.367 3.960 0.074 0.000 0.271 41 G HA3 0.362 4.367 3.960 0.074 0.000 0.271 41 G C 0.718 175.584 174.900 -0.057 0.000 1.236 41 G CA -0.626 44.449 45.100 -0.042 0.000 0.958 41 G HN 0.942 nan 8.290 nan 0.000 0.512 42 G N -1.095 107.720 108.800 0.026 0.000 3.337 42 G HA2 0.457 4.462 3.960 0.074 0.000 0.246 42 G HA3 0.457 4.462 3.960 0.074 0.000 0.246 42 G C 0.744 175.771 174.900 0.211 0.000 1.131 42 G CA 0.456 45.638 45.100 0.136 0.000 0.773 42 G HN 0.856 nan 8.290 nan 0.000 0.544 43 G N 0.504 109.300 108.800 -0.007 0.000 2.569 43 G HA2 0.458 4.462 3.960 0.074 0.000 0.249 43 G HA3 0.458 4.462 3.960 0.074 0.000 0.249 43 G C -2.604 172.147 174.900 -0.250 0.000 1.216 43 G CA -0.976 44.007 45.100 -0.195 0.000 0.845 43 G HN -0.002 nan 8.290 nan 0.000 0.568 44 P HA 0.176 nan 4.420 nan 0.000 0.263 44 P C 0.939 178.015 177.300 -0.374 0.000 1.195 44 P CA 1.450 64.069 63.100 -0.802 0.000 0.762 44 P CB 0.943 32.051 31.700 -0.987 0.000 0.799 45 G N 1.993 110.662 108.800 -0.217 0.000 2.179 45 G HA2 -0.197 3.808 3.960 0.074 0.000 0.260 45 G HA3 -0.197 3.808 3.960 0.074 0.000 0.260 45 G C 0.479 175.310 174.900 -0.115 0.000 0.977 45 G CA -0.008 45.008 45.100 -0.140 0.000 0.641 45 G HN 0.843 nan 8.290 nan 0.000 0.533 46 A N -0.204 122.571 122.820 -0.075 0.000 2.466 46 A HA 0.772 5.136 4.320 0.074 0.000 0.238 46 A C 1.024 178.384 177.584 -0.373 0.000 1.074 46 A CA 1.370 53.265 52.037 -0.237 0.000 0.774 46 A CB 0.721 19.569 19.000 -0.254 0.000 1.015 46 A HN 2.117 nan 8.150 nan 0.000 0.498 47 G N -0.945 107.529 108.800 -0.542 0.000 2.550 47 G HA2 0.514 4.518 3.960 0.074 0.000 0.293 47 G HA3 0.514 4.518 3.960 0.074 0.000 0.293 47 G C 0.554 175.360 174.900 -0.157 0.000 1.402 47 G CA 0.259 45.059 45.100 -0.500 0.000 0.784 47 G HN 1.214 nan 8.290 nan 0.000 0.482 48 G N -0.599 108.302 108.800 0.169 0.000 2.453 48 G HA2 -0.132 3.872 3.960 0.074 0.000 0.215 48 G HA3 -0.132 3.872 3.960 0.074 0.000 0.215 48 G C 1.454 176.576 174.900 0.371 0.000 1.201 48 G CA 1.435 46.752 45.100 0.361 0.000 0.784 48 G HN 0.534 nan 8.290 nan 0.000 0.545 49 W N 2.491 123.909 121.300 0.197 0.000 2.333 49 W HA -0.230 4.476 4.660 0.075 0.000 0.316 49 W C 2.838 179.528 176.519 0.286 0.000 1.215 49 W CA 2.806 60.284 57.345 0.221 0.000 1.278 49 W CB -0.564 28.985 29.460 0.149 0.000 1.154 49 W HN 0.396 nan 8.180 nan 0.000 0.486 50 S N 0.315 116.210 115.700 0.325 0.000 2.383 50 S HA -0.257 4.257 4.470 0.074 0.000 0.229 50 S C 1.481 176.260 174.600 0.298 0.000 1.030 50 S CA 1.528 59.880 58.200 0.254 0.000 1.002 50 S CB -1.124 62.135 63.200 0.099 0.000 0.829 50 S HN 0.416 nan 8.310 nan 0.000 0.467 51 N N -0.415 118.359 118.700 0.124 0.000 2.416 51 N HA 0.065 4.849 4.740 0.074 0.000 0.177 51 N C 0.116 175.557 175.510 -0.115 0.000 1.036 51 N CA 0.934 53.999 53.050 0.025 0.000 0.901 51 N CB 0.069 38.381 38.487 -0.291 0.000 0.976 51 N HN 0.484 nan 8.380 nan 0.000 0.444 52 Y N -0.793 119.547 120.300 0.067 0.000 2.675 52 Y HA 0.098 4.692 4.550 0.073 0.000 0.248 52 Y C 1.044 176.754 175.900 -0.317 0.000 1.161 52 Y CA -0.904 57.121 58.100 -0.125 0.000 1.203 52 Y CB -0.389 37.998 38.460 -0.121 0.000 1.262 52 Y HN 0.105 nan 8.280 nan 0.000 0.544 53 Y N -0.862 119.220 120.300 -0.362 0.000 2.497 53 Y HA 0.011 4.606 4.550 0.075 0.000 0.292 53 Y C 1.563 177.283 175.900 -0.300 0.000 1.137 53 Y CA 0.711 58.382 58.100 -0.715 0.000 1.285 53 Y CB -0.444 37.407 38.460 -1.015 0.000 0.991 53 Y HN -0.134 nan 8.280 nan 0.000 0.556 54 R N 0.429 120.459 120.500 -0.783 0.000 2.310 54 R HA 0.090 4.474 4.340 0.074 0.000 0.202 54 R C 0.395 176.574 176.300 -0.202 0.000 0.933 54 R CA 0.894 56.683 56.100 -0.519 0.000 1.054 54 R CB -0.198 29.686 30.300 -0.694 0.000 0.985 54 R HN 0.576 nan 8.270 nan 0.000 0.489 55 N N -0.926 117.710 118.700 -0.108 0.000 2.397 55 N HA -0.045 4.739 4.740 0.074 0.000 0.190 55 N C 1.422 177.004 175.510 0.119 0.000 1.099 55 N CA -0.013 53.092 53.050 0.092 0.000 0.876 55 N CB 0.336 38.883 38.487 0.101 0.000 1.143 55 N HN -0.131 nan 8.380 nan 0.000 0.468 56 V N 1.174 121.082 119.914 -0.009 0.000 2.287 56 V HA -0.125 4.039 4.120 0.074 0.000 0.248 56 V C 2.021 178.207 176.094 0.153 0.000 1.053 56 V CA 2.458 64.778 62.300 0.032 0.000 1.027 56 V CB -0.987 30.822 31.823 -0.023 0.000 0.646 56 V HN 0.378 nan 8.190 nan 0.000 0.447 57 G N -0.067 108.811 108.800 0.129 0.000 2.480 57 G HA2 -0.191 3.813 3.960 0.074 0.000 0.216 57 G HA3 -0.191 3.813 3.960 0.074 0.000 0.216 57 G C -0.138 174.861 174.900 0.165 0.000 1.200 57 G CA 1.154 46.340 45.100 0.144 0.000 0.782 57 G HN 0.549 nan 8.290 nan 0.000 0.554 58 P HA -0.055 nan 4.420 nan 0.000 0.216 58 P C 1.384 178.788 177.300 0.173 0.000 1.150 58 P CA 0.745 63.932 63.100 0.144 0.000 0.837 58 P CB -0.112 31.661 31.700 0.121 0.000 0.786 59 F N -1.019 118.992 119.950 0.102 0.000 2.146 59 F HA -0.137 4.433 4.527 0.073 0.000 0.298 59 F C 2.344 178.270 175.800 0.210 0.000 1.096 59 F CA 1.092 59.192 58.000 0.167 0.000 1.275 59 F CB -1.345 37.721 39.000 0.110 0.000 1.008 59 F HN -0.274 nan 8.300 nan 0.000 0.480 60 V N -0.036 120.073 119.914 0.325 0.000 2.343 60 V HA -0.277 3.887 4.120 0.074 0.000 0.247 60 V C 1.932 178.101 176.094 0.125 0.000 1.051 60 V CA 2.025 64.450 62.300 0.208 0.000 1.036 60 V CB -0.553 31.372 31.823 0.170 0.000 0.654 60 V HN 0.218 nan 8.190 nan 0.000 0.451 61 D N 0.655 121.120 120.400 0.109 0.000 2.182 61 D HA -0.138 4.547 4.640 0.074 0.000 0.201 61 D C 2.046 178.355 176.300 0.015 0.000 0.986 61 D CA 1.620 55.652 54.000 0.053 0.000 0.847 61 D CB -0.250 40.578 40.800 0.048 0.000 0.942 61 D HN 0.482 nan 8.370 nan 0.000 0.467 62 A N -0.530 122.306 122.820 0.027 0.000 2.206 62 A HA 0.364 4.728 4.320 0.074 0.000 0.211 62 A C 1.767 179.235 177.584 -0.193 0.000 1.158 62 A CA 1.276 53.292 52.037 -0.035 0.000 0.761 62 A CB -0.074 18.949 19.000 0.038 0.000 0.801 62 A HN 0.287 nan 8.150 nan 0.000 0.473 63 G N -2.875 105.832 108.800 -0.153 0.000 2.148 63 G HA2 -0.209 3.795 3.960 0.074 0.000 0.203 63 G HA3 -0.209 3.795 3.960 0.074 0.000 0.203 63 G C -0.136 174.561 174.900 -0.340 0.000 0.993 63 G CA 0.008 44.953 45.100 -0.257 0.000 0.661 63 G HN 0.364 nan 8.290 nan 0.000 0.518 64 Y N 0.252 120.597 120.300 0.074 0.000 2.335 64 Y HA 0.652 5.247 4.550 0.075 0.000 0.323 64 Y C 1.042 177.001 175.900 0.100 0.000 1.224 64 Y CA -0.887 57.278 58.100 0.108 0.000 1.241 64 Y CB 0.775 39.350 38.460 0.193 0.000 1.235 64 Y HN 0.142 nan 8.280 nan 0.000 0.492 65 R N 1.963 122.606 120.500 0.239 0.000 2.221 65 R HA 0.510 4.894 4.340 0.074 0.000 0.327 65 R C -1.776 174.617 176.300 0.155 0.000 1.033 65 R CA -0.309 55.885 56.100 0.158 0.000 0.887 65 R CB 0.362 30.723 30.300 0.101 0.000 1.057 65 R HN 0.572 nan 8.270 nan 0.000 0.455 66 V N 7.215 127.208 119.914 0.132 0.000 2.394 66 V HA 0.388 4.552 4.120 0.074 0.000 0.282 66 V C 0.236 176.359 176.094 0.047 0.000 1.031 66 V CA -0.580 61.758 62.300 0.063 0.000 0.881 66 V CB 1.621 33.475 31.823 0.052 0.000 0.982 66 V HN 0.705 nan 8.190 nan 0.000 0.451 67 I N 5.963 126.525 120.570 -0.013 0.000 2.382 67 I HA 0.388 4.602 4.170 0.074 0.000 0.286 67 I C -0.606 175.489 176.117 -0.037 0.000 1.002 67 I CA -0.391 60.920 61.300 0.018 0.000 1.135 67 I CB 1.614 39.575 38.000 -0.064 0.000 1.288 67 I HN 0.374 nan 8.210 nan 0.000 0.448 68 L N 7.186 128.437 121.223 0.047 0.000 2.270 68 L HA 0.416 4.800 4.340 0.074 0.000 0.286 68 L C 0.153 177.095 176.870 0.119 0.000 1.059 68 L CA -0.401 54.470 54.840 0.050 0.000 0.839 68 L CB 0.501 42.657 42.059 0.161 0.000 1.221 68 L HN 0.523 nan 8.230 nan 0.000 0.431 69 K N 2.403 122.850 120.400 0.078 0.000 2.172 69 K HA 0.216 4.580 4.320 0.074 0.000 0.276 69 K C -0.803 175.933 176.600 0.227 0.000 1.013 69 K CA -0.731 55.616 56.287 0.101 0.000 0.913 69 K CB 1.130 33.618 32.500 -0.021 0.000 1.055 69 K HN 0.375 nan 8.250 nan 0.000 0.461 70 D N 2.266 122.827 120.400 0.269 0.000 2.295 70 D HA 0.103 4.787 4.640 0.074 0.000 0.248 70 D C -0.372 176.139 176.300 0.351 0.000 1.154 70 D CA 0.119 54.364 54.000 0.408 0.000 0.857 70 D CB 1.477 42.509 40.800 0.387 0.000 1.117 70 D HN 0.354 nan 8.370 nan 0.000 0.468 71 S N 2.609 118.537 115.700 0.380 0.000 2.584 71 S HA 0.213 4.727 4.470 0.074 0.000 0.270 71 S C -2.199 172.620 174.600 0.366 0.000 1.346 71 S CA -0.956 57.345 58.200 0.169 0.000 1.018 71 S CB 0.528 63.654 63.200 -0.124 0.000 0.899 71 S HN 0.283 nan 8.310 nan 0.000 0.542 72 P HA 0.114 nan 4.420 nan 0.000 0.264 72 P C 0.699 178.265 177.300 0.443 0.000 1.183 72 P CA 1.080 64.441 63.100 0.435 0.000 0.763 72 P CB 0.128 31.986 31.700 0.263 0.000 0.807 73 G N 0.976 109.964 108.800 0.313 0.000 2.143 73 G HA2 -0.247 3.757 3.960 0.074 0.000 0.248 73 G HA3 -0.247 3.757 3.960 0.074 0.000 0.248 73 G C -0.263 174.165 174.900 -0.787 0.000 0.991 73 G CA -0.440 44.611 45.100 -0.082 0.000 0.689 73 G HN 0.412 nan 8.290 nan 0.000 0.522 74 F N -0.959 118.731 119.950 -0.433 0.000 2.576 74 F HA 0.593 5.165 4.527 0.074 0.000 0.313 74 F C 0.915 176.645 175.800 -0.116 0.000 1.078 74 F CA -0.108 57.709 58.000 -0.305 0.000 0.921 74 F CB 1.716 40.760 39.000 0.073 0.000 1.232 74 F HN 0.159 nan 8.300 nan 0.000 0.459 75 N N 1.227 120.027 118.700 0.168 0.000 1.150 75 N HA -0.332 4.452 4.740 0.074 0.000 0.130 75 N C 0.593 176.263 175.510 0.266 0.000 0.650 75 N CA 2.340 55.510 53.050 0.199 0.000 0.910 75 N CB -0.375 38.195 38.487 0.138 0.000 1.255 75 N HN 0.727 nan 8.380 nan 0.000 0.537 76 K N -0.244 120.271 120.400 0.191 0.000 2.374 76 K HA 0.269 4.633 4.320 0.074 0.000 0.196 76 K C -0.031 176.768 176.600 0.332 0.000 1.023 76 K CA -0.035 56.355 56.287 0.172 0.000 1.103 76 K CB 0.238 32.642 32.500 -0.159 0.000 0.848 76 K HN 0.220 nan 8.250 nan 0.000 0.528 77 S N 1.284 117.193 115.700 0.350 0.000 2.614 77 S HA 0.060 4.575 4.470 0.074 0.000 0.265 77 S C -0.027 174.721 174.600 0.247 0.000 1.303 77 S CA -0.555 57.842 58.200 0.328 0.000 1.000 77 S CB 0.701 64.123 63.200 0.370 0.000 0.935 77 S HN 0.115 nan 8.310 nan 0.000 0.551 78 D N 1.396 121.787 120.400 -0.014 0.000 2.400 78 D HA 0.339 5.023 4.640 0.074 0.000 0.238 78 D C 0.217 176.638 176.300 0.203 0.000 1.157 78 D CA 0.188 54.065 54.000 -0.206 0.000 0.889 78 D CB 0.471 40.640 40.800 -1.053 0.000 1.199 78 D HN 0.579 nan 8.370 nan 0.000 0.436 79 A N 1.238 124.203 122.820 0.242 0.000 2.445 79 A HA 0.465 4.829 4.320 0.074 0.000 0.242 79 A C -0.229 177.587 177.584 0.387 0.000 1.075 79 A CA -0.202 52.057 52.037 0.370 0.000 0.777 79 A CB 0.722 19.828 19.000 0.177 0.000 1.013 79 A HN 0.352 nan 8.150 nan 0.000 0.493 80 V N 2.522 122.659 119.914 0.372 0.000 3.098 80 V HA 0.481 4.646 4.120 0.074 0.000 0.294 80 V C -1.270 174.943 176.094 0.199 0.000 1.351 80 V CA -0.479 62.023 62.300 0.337 0.000 0.999 80 V CB 2.319 34.411 31.823 0.448 0.000 1.104 80 V HN 0.834 nan 8.190 nan 0.000 0.438 81 V N 7.008 127.000 119.914 0.129 0.000 2.384 81 V HA 0.548 4.713 4.120 0.074 0.000 0.287 81 V C 0.112 176.223 176.094 0.028 0.000 1.020 81 V CA -0.357 61.983 62.300 0.067 0.000 0.850 81 V CB 1.587 33.440 31.823 0.049 0.000 0.987 81 V HN 0.850 nan 8.190 nan 0.000 0.436 82 M N 4.220 123.824 119.600 0.007 0.000 2.238 82 M HA 0.388 4.913 4.480 0.074 0.000 0.350 82 M C 0.171 176.452 176.300 -0.032 0.000 1.138 82 M CA -0.601 54.683 55.300 -0.026 0.000 1.040 82 M CB 1.629 34.217 32.600 -0.020 0.000 1.639 82 M HN 0.782 nan 8.290 nan 0.000 0.451 83 D N 0.289 120.663 120.400 -0.045 0.000 2.369 83 D HA 0.109 4.793 4.640 0.074 0.000 0.211 83 D C -0.075 176.206 176.300 -0.031 0.000 1.077 83 D CA 0.243 54.224 54.000 -0.031 0.000 0.842 83 D CB 0.364 41.146 40.800 -0.030 0.000 0.947 83 D HN 0.511 nan 8.370 nan 0.000 0.509 84 E N 0.307 120.476 120.200 -0.051 0.000 2.249 84 E HA 0.280 4.675 4.350 0.074 0.000 0.263 84 E C -0.449 176.104 176.600 -0.078 0.000 0.950 84 E CA -1.072 55.294 56.400 -0.057 0.000 0.827 84 E CB 1.222 30.875 29.700 -0.080 0.000 1.220 84 E HN 0.108 nan 8.360 nan 0.000 0.411 85 Q N 0.940 120.676 119.800 -0.106 0.000 2.315 85 Q HA -0.004 4.380 4.340 0.074 0.000 0.289 85 Q C 0.438 176.142 176.000 -0.493 0.000 1.044 85 Q CA 0.503 56.136 55.803 -0.284 0.000 0.920 85 Q CB 0.626 29.189 28.738 -0.292 0.000 1.214 85 Q HN 0.410 nan 8.270 nan 0.000 0.392 86 R N 2.694 122.755 120.500 -0.733 0.000 2.120 86 R HA -0.122 4.262 4.340 0.074 0.000 0.234 86 R C 2.105 178.069 176.300 -0.560 0.000 1.123 86 R CA 1.199 56.995 56.100 -0.506 0.000 0.975 86 R CB -0.567 29.573 30.300 -0.266 0.000 0.866 86 R HN 0.947 nan 8.270 nan 0.000 0.446 87 G N 1.724 109.981 108.800 -0.905 0.000 2.440 87 G HA2 -0.272 3.733 3.960 0.074 0.000 0.218 87 G HA3 -0.272 3.733 3.960 0.074 0.000 0.218 87 G C 1.349 176.118 174.900 -0.220 0.000 1.154 87 G CA 0.511 45.328 45.100 -0.472 0.000 0.767 87 G HN 0.193 nan 8.290 nan 0.000 0.552 88 L N 0.697 121.787 121.223 -0.223 0.000 2.044 88 L HA 0.067 4.452 4.340 0.074 0.000 0.205 88 L C 2.922 179.770 176.870 -0.037 0.000 1.075 88 L CA 1.364 56.139 54.840 -0.109 0.000 0.747 88 L CB -0.526 41.461 42.059 -0.121 0.000 0.903 88 L HN 0.075 nan 8.230 nan 0.000 0.435 89 V N 0.520 120.396 119.914 -0.063 0.000 2.295 89 V HA -0.281 3.883 4.120 0.074 0.000 0.246 89 V C 2.393 178.572 176.094 0.143 0.000 1.049 89 V CA 1.900 64.219 62.300 0.032 0.000 1.024 89 V CB -1.034 30.778 31.823 -0.017 0.000 0.648 89 V HN 0.505 nan 8.190 nan 0.000 0.447 90 N N 0.718 119.446 118.700 0.046 0.000 2.149 90 N HA -0.134 4.650 4.740 0.074 0.000 0.188 90 N C 1.862 177.419 175.510 0.079 0.000 1.019 90 N CA 1.695 54.767 53.050 0.037 0.000 0.857 90 N CB -0.593 37.869 38.487 -0.041 0.000 0.997 90 N HN 0.509 nan 8.380 nan 0.000 0.426 91 A N 1.276 124.173 122.820 0.129 0.000 1.933 91 A HA -0.098 4.266 4.320 0.074 0.000 0.218 91 A C 2.240 180.053 177.584 0.382 0.000 1.175 91 A CA 1.169 53.388 52.037 0.303 0.000 0.628 91 A CB -0.398 18.770 19.000 0.280 0.000 0.814 91 A HN 0.229 nan 8.150 nan 0.000 0.444 92 R N -0.491 120.187 120.500 0.297 0.000 2.096 92 R HA -0.079 4.305 4.340 0.074 0.000 0.235 92 R C 2.415 178.810 176.300 0.158 0.000 1.127 92 R CA 1.218 57.492 56.100 0.290 0.000 0.968 92 R CB -0.436 30.047 30.300 0.305 0.000 0.861 92 R HN 0.516 nan 8.270 nan 0.000 0.440 93 A N 0.553 123.409 122.820 0.061 0.000 1.930 93 A HA -0.087 4.278 4.320 0.074 0.000 0.217 93 A C 2.313 179.824 177.584 -0.121 0.000 1.175 93 A CA 1.180 53.064 52.037 -0.254 0.000 0.627 93 A CB -0.382 18.337 19.000 -0.468 0.000 0.815 93 A HN 0.109 nan 8.150 nan 0.000 0.443 94 V N 0.453 120.360 119.914 -0.011 0.000 2.343 94 V HA -0.285 3.879 4.120 0.074 0.000 0.247 94 V C 2.532 178.641 176.094 0.025 0.000 1.051 94 V CA 2.375 64.656 62.300 -0.032 0.000 1.036 94 V CB -0.683 31.096 31.823 -0.073 0.000 0.654 94 V HN 0.673 nan 8.190 nan 0.000 0.451 95 K N 0.357 120.837 120.400 0.133 0.000 2.026 95 K HA -0.164 4.200 4.320 0.074 0.000 0.208 95 K C 2.209 178.752 176.600 -0.095 0.000 1.048 95 K CA 1.723 57.980 56.287 -0.050 0.000 0.929 95 K CB -0.662 31.508 32.500 -0.550 0.000 0.713 95 K HN 0.492 nan 8.250 nan 0.000 0.439 96 G N 1.948 110.702 108.800 -0.076 0.000 2.440 96 G HA2 -0.287 3.717 3.960 0.074 0.000 0.218 96 G HA3 -0.287 3.717 3.960 0.074 0.000 0.218 96 G C 1.503 176.358 174.900 -0.075 0.000 1.154 96 G CA 0.983 46.045 45.100 -0.064 0.000 0.767 96 G HN 0.385 nan 8.290 nan 0.000 0.552 97 L N -0.309 120.850 121.223 -0.107 0.000 2.017 97 L HA 0.040 4.424 4.340 0.074 0.000 0.208 97 L C 2.922 179.704 176.870 -0.145 0.000 1.073 97 L CA 1.450 56.203 54.840 -0.145 0.000 0.745 97 L CB -0.153 41.778 42.059 -0.213 0.000 0.894 97 L HN 0.232 nan 8.230 nan 0.000 0.432 98 M N -0.413 119.113 119.600 -0.122 0.000 2.117 98 M HA -0.212 4.312 4.480 0.074 0.000 0.262 98 M C 1.782 178.038 176.300 -0.072 0.000 1.065 98 M CA 1.736 56.976 55.300 -0.101 0.000 1.114 98 M CB -0.564 31.998 32.600 -0.063 0.000 1.361 98 M HN 0.254 nan 8.290 nan 0.000 0.408 99 D N 0.658 121.020 120.400 -0.065 0.000 2.117 99 D HA -0.105 4.579 4.640 0.074 0.000 0.197 99 D C 2.018 178.298 176.300 -0.033 0.000 0.987 99 D CA 1.719 55.691 54.000 -0.047 0.000 0.829 99 D CB -0.241 40.531 40.800 -0.047 0.000 0.961 99 D HN 0.345 nan 8.370 nan 0.000 0.460 100 A N 0.356 123.155 122.820 -0.035 0.000 1.972 100 A HA -0.075 4.289 4.320 0.074 0.000 0.219 100 A C 2.144 179.718 177.584 -0.016 0.000 1.169 100 A CA 0.843 52.871 52.037 -0.014 0.000 0.635 100 A CB -0.499 18.499 19.000 -0.004 0.000 0.810 100 A HN 0.251 nan 8.150 nan 0.000 0.446 101 L N -0.900 120.295 121.223 -0.047 0.000 2.607 101 L HA 0.092 4.476 4.340 0.074 0.000 0.228 101 L C -0.369 176.483 176.870 -0.030 0.000 1.123 101 L CA -0.044 54.771 54.840 -0.042 0.000 0.890 101 L CB -0.298 41.702 42.059 -0.098 0.000 1.103 101 L HN 0.256 nan 8.230 nan 0.000 0.468 102 D N 1.354 121.737 120.400 -0.027 0.000 2.699 102 D HA -0.169 4.515 4.640 0.074 0.000 0.239 102 D C -0.140 176.145 176.300 -0.026 0.000 1.136 102 D CA 0.918 54.906 54.000 -0.020 0.000 0.668 102 D CB -1.076 39.719 40.800 -0.008 0.000 1.060 102 D HN 0.303 nan 8.370 nan 0.000 0.429 103 I N 0.346 120.893 120.570 -0.039 0.000 2.321 103 I HA 0.113 4.327 4.170 0.074 0.000 0.291 103 I C 1.551 177.649 176.117 -0.032 0.000 0.998 103 I CA -0.548 60.727 61.300 -0.043 0.000 1.227 103 I CB 1.617 39.575 38.000 -0.068 0.000 1.368 103 I HN -0.234 nan 8.210 nan 0.000 0.466 104 D N 4.737 125.123 120.400 -0.024 0.000 2.120 104 D HA 0.001 4.685 4.640 0.074 0.000 0.202 104 D C 0.740 177.040 176.300 -0.001 0.000 0.972 104 D CA 1.317 55.310 54.000 -0.012 0.000 0.837 104 D CB 0.490 41.284 40.800 -0.010 0.000 0.989 104 D HN 0.420 nan 8.370 nan 0.000 0.469 105 R N -0.857 119.628 120.500 -0.025 0.000 2.651 105 R HA 0.714 5.098 4.340 0.074 0.000 0.278 105 R C -1.821 174.417 176.300 -0.103 0.000 1.010 105 R CA -0.785 55.298 56.100 -0.028 0.000 0.896 105 R CB 2.024 32.301 30.300 -0.039 0.000 1.211 105 R HN 0.050 nan 8.270 nan 0.000 0.456 106 A N 2.553 125.302 122.820 -0.118 0.000 2.435 106 A HA 0.515 4.879 4.320 0.074 0.000 0.304 106 A C -1.342 176.124 177.584 -0.196 0.000 1.064 106 A CA -0.783 51.133 52.037 -0.201 0.000 0.727 106 A CB 1.083 19.965 19.000 -0.198 0.000 1.284 106 A HN 0.746 nan 8.150 nan 0.000 0.415 107 H N 1.147 120.195 119.070 -0.036 0.000 2.652 107 H HA 0.431 5.031 4.556 0.074 0.000 0.349 107 H C -0.580 174.697 175.328 -0.084 0.000 1.099 107 H CA 0.222 56.253 56.048 -0.028 0.000 1.417 107 H CB 0.784 30.530 29.762 -0.027 0.000 1.457 107 H HN 0.451 nan 8.280 nan 0.000 0.568 108 L N 2.713 123.976 121.223 0.066 0.000 2.346 108 L HA 0.417 4.801 4.340 0.074 0.000 0.276 108 L C -0.271 176.601 176.870 0.003 0.000 1.006 108 L CA -0.998 53.815 54.840 -0.045 0.000 0.817 108 L CB 2.055 44.053 42.059 -0.102 0.000 1.272 108 L HN 0.204 nan 8.230 nan 0.000 0.421 109 V N 1.486 121.363 119.914 -0.061 0.000 2.444 109 V HA 0.772 4.937 4.120 0.074 0.000 0.294 109 V C 0.157 176.245 176.094 -0.009 0.000 1.022 109 V CA -0.400 61.893 62.300 -0.012 0.000 0.850 109 V CB 1.736 33.509 31.823 -0.083 0.000 0.992 109 V HN 0.904 nan 8.190 nan 0.000 0.426 110 G N 2.830 111.666 108.800 0.061 0.000 2.719 110 G HA2 0.522 4.526 3.960 0.074 0.000 0.298 110 G HA3 0.522 4.526 3.960 0.074 0.000 0.298 110 G C -1.332 173.609 174.900 0.068 0.000 1.433 110 G CA -0.703 44.436 45.100 0.066 0.000 1.034 110 G HN 0.639 nan 8.290 nan 0.000 0.517 111 N N 1.439 120.177 118.700 0.064 0.000 2.408 111 N HA 0.622 5.406 4.740 0.074 0.000 0.280 111 N C 0.885 176.380 175.510 -0.025 0.000 1.002 111 N CA 0.987 54.005 53.050 -0.053 0.000 0.907 111 N CB 1.652 40.038 38.487 -0.169 0.000 1.161 111 N HN 1.411 nan 8.380 nan 0.000 0.488 112 A N 3.968 126.807 122.820 0.031 0.000 5.218 112 A HA -0.386 3.978 4.320 0.074 0.000 0.318 112 A C 1.671 179.395 177.584 0.234 0.000 1.887 112 A CA 1.867 54.028 52.037 0.207 0.000 0.712 112 A CB -1.841 17.357 19.000 0.330 0.000 1.343 112 A HN 0.856 nan 8.150 nan 0.000 0.377 113 M N -0.152 119.608 119.600 0.266 0.000 2.106 113 M HA -0.127 4.397 4.480 0.074 0.000 0.259 113 M C 1.894 178.269 176.300 0.126 0.000 1.068 113 M CA 3.183 58.685 55.300 0.336 0.000 1.100 113 M CB -0.704 32.071 32.600 0.290 0.000 1.351 113 M HN 1.050 nan 8.290 nan 0.000 0.404 114 G N -1.059 107.751 108.800 0.015 0.000 2.432 114 G HA2 -0.123 3.881 3.960 0.074 0.000 0.219 114 G HA3 -0.123 3.881 3.960 0.074 0.000 0.219 114 G C 1.363 176.279 174.900 0.027 0.000 1.135 114 G CA 0.783 45.861 45.100 -0.037 0.000 0.767 114 G HN 0.630 nan 8.290 nan 0.000 0.550 115 G N 1.070 109.913 108.800 0.073 0.000 2.402 115 G HA2 0.070 4.074 3.960 0.074 0.000 0.216 115 G HA3 0.070 4.074 3.960 0.074 0.000 0.216 115 G C 2.037 177.013 174.900 0.127 0.000 1.162 115 G CA 1.440 46.596 45.100 0.094 0.000 0.777 115 G HN 0.589 nan 8.290 nan 0.000 0.539 116 A N 0.449 123.375 122.820 0.176 0.000 1.877 116 A HA -0.032 4.332 4.320 0.074 0.000 0.216 116 A C 2.532 180.153 177.584 0.062 0.000 1.186 116 A CA 2.492 54.633 52.037 0.173 0.000 0.620 116 A CB -1.064 18.118 19.000 0.303 0.000 0.822 116 A HN 0.291 nan 8.150 nan 0.000 0.443 117 T N 0.465 115.030 114.554 0.019 0.000 2.665 117 T HA -0.114 4.280 4.350 0.074 0.000 0.268 117 T C 2.207 176.957 174.700 0.084 0.000 1.035 117 T CA 1.895 63.999 62.100 0.007 0.000 1.151 117 T CB -0.526 68.320 68.868 -0.037 0.000 0.862 117 T HN 0.623 nan 8.240 nan 0.000 0.438 118 A N 0.921 123.785 122.820 0.072 0.000 1.933 118 A HA 0.033 4.397 4.320 0.074 0.000 0.218 118 A C 2.335 180.017 177.584 0.163 0.000 1.175 118 A CA 1.155 53.254 52.037 0.103 0.000 0.628 118 A CB -0.824 18.212 19.000 0.060 0.000 0.814 118 A HN 0.470 nan 8.150 nan 0.000 0.444 119 L N -0.244 121.057 121.223 0.130 0.000 2.017 119 L HA -0.212 4.172 4.340 0.074 0.000 0.208 119 L C 2.447 179.378 176.870 0.101 0.000 1.073 119 L CA 1.370 56.283 54.840 0.122 0.000 0.745 119 L CB -0.593 41.535 42.059 0.115 0.000 0.894 119 L HN 0.465 nan 8.230 nan 0.000 0.432 120 N N -0.358 118.390 118.700 0.080 0.000 2.120 120 N HA -0.226 4.559 4.740 0.074 0.000 0.188 120 N C 1.895 177.417 175.510 0.021 0.000 1.024 120 N CA 1.494 54.556 53.050 0.021 0.000 0.852 120 N CB -0.205 38.273 38.487 -0.014 0.000 1.003 120 N HN 0.214 nan 8.380 nan 0.000 0.424 121 F N 2.104 122.063 119.950 0.014 0.000 2.095 121 F HA -0.171 4.400 4.527 0.073 0.000 0.298 121 F C 2.438 178.277 175.800 0.065 0.000 1.104 121 F CA 1.483 59.541 58.000 0.098 0.000 1.232 121 F CB -0.252 38.830 39.000 0.137 0.000 0.987 121 F HN -0.018 nan 8.300 nan 0.000 0.475 122 A N 0.402 123.397 122.820 0.292 0.000 1.940 122 A HA -0.163 4.202 4.320 0.074 0.000 0.219 122 A C 2.237 179.832 177.584 0.018 0.000 1.176 122 A CA 1.885 54.032 52.037 0.183 0.000 0.631 122 A CB -1.130 17.979 19.000 0.182 0.000 0.814 122 A HN 0.519 nan 8.150 nan 0.000 0.446 123 L N -0.987 120.214 121.223 -0.036 0.000 2.072 123 L HA -0.106 4.278 4.340 0.074 0.000 0.205 123 L C 2.568 179.308 176.870 -0.217 0.000 1.079 123 L CA 1.128 55.913 54.840 -0.092 0.000 0.752 123 L CB -0.402 41.613 42.059 -0.074 0.000 0.906 123 L HN 0.302 nan 8.230 nan 0.000 0.436 124 E N -0.587 119.363 120.200 -0.418 0.000 2.170 124 E HA -0.052 4.342 4.350 0.074 0.000 0.191 124 E C -0.013 176.066 176.600 -0.869 0.000 0.981 124 E CA 0.936 56.882 56.400 -0.756 0.000 0.830 124 E CB 0.221 29.205 29.700 -1.194 0.000 0.775 124 E HN 0.450 nan 8.360 nan 0.000 0.470 125 Y N 0.157 120.234 120.300 -0.372 0.000 2.495 125 Y HA 0.260 4.855 4.550 0.074 0.000 0.362 125 Y C -1.773 173.986 175.900 -0.236 0.000 0.956 125 Y CA -2.533 55.323 58.100 -0.407 0.000 1.127 125 Y CB 0.786 38.760 38.460 -0.809 0.000 1.173 125 Y HN -0.023 nan 8.280 nan 0.000 0.639 126 P HA -0.169 nan 4.420 nan 0.000 0.220 126 P C 0.859 178.204 177.300 0.075 0.000 1.148 126 P CA 1.646 64.771 63.100 0.041 0.000 0.803 126 P CB 0.371 32.083 31.700 0.020 0.000 0.782 127 D N -0.589 119.848 120.400 0.062 0.000 2.348 127 D HA -0.124 4.560 4.640 0.074 0.000 0.216 127 D C 1.373 177.724 176.300 0.086 0.000 0.970 127 D CA 0.612 54.649 54.000 0.062 0.000 0.889 127 D CB -0.296 40.529 40.800 0.043 0.000 0.912 127 D HN 0.138 nan 8.370 nan 0.000 0.524 128 R N 0.091 120.674 120.500 0.138 0.000 2.397 128 R HA 0.380 4.765 4.340 0.074 0.000 0.241 128 R C 0.478 176.971 176.300 0.322 0.000 0.914 128 R CA -0.343 55.882 56.100 0.208 0.000 1.071 128 R CB 0.890 31.328 30.300 0.230 0.000 1.116 128 R HN 0.305 nan 8.270 nan 0.000 0.524 129 I N -0.306 120.443 120.570 0.299 0.000 2.493 129 I HA 0.406 4.621 4.170 0.074 0.000 0.298 129 I C 0.625 176.829 176.117 0.145 0.000 0.998 129 I CA -0.557 60.901 61.300 0.263 0.000 1.137 129 I CB 1.954 40.175 38.000 0.367 0.000 1.310 129 I HN 0.083 nan 8.210 nan 0.000 0.445 130 G N 5.997 114.860 108.800 0.105 0.000 2.964 130 G HA2 0.251 4.255 3.960 0.074 0.000 0.191 130 G HA3 0.251 4.255 3.960 0.074 0.000 0.191 130 G C -0.242 174.828 174.900 0.283 0.000 1.978 130 G CA -0.244 44.951 45.100 0.159 0.000 0.861 130 G HN 0.525 nan 8.290 nan 0.000 0.584 131 K N -0.582 120.111 120.400 0.489 0.000 2.106 131 K HA 0.601 4.965 4.320 0.074 0.000 0.246 131 K C -1.445 175.341 176.600 0.310 0.000 0.987 131 K CA -0.585 55.887 56.287 0.307 0.000 0.904 131 K CB 1.968 34.539 32.500 0.118 0.000 1.071 131 K HN 0.168 nan 8.250 nan 0.000 0.453 132 L N 2.635 124.051 121.223 0.322 0.000 2.349 132 L HA 0.468 4.852 4.340 0.074 0.000 0.278 132 L C -1.662 175.327 176.870 0.199 0.000 0.996 132 L CA -0.461 54.516 54.840 0.228 0.000 0.825 132 L CB 1.233 43.410 42.059 0.197 0.000 1.243 132 L HN 0.462 nan 8.230 nan 0.000 0.412 133 I N 6.015 126.666 120.570 0.136 0.000 2.389 133 I HA 0.470 4.684 4.170 0.074 0.000 0.288 133 I C -0.864 175.282 176.117 0.049 0.000 0.999 133 I CA -0.151 61.185 61.300 0.061 0.000 1.129 133 I CB 1.697 39.755 38.000 0.096 0.000 1.288 133 I HN 0.407 nan 8.210 nan 0.000 0.444 134 L N 6.841 128.063 121.223 -0.002 0.000 2.349 134 L HA 0.613 4.998 4.340 0.074 0.000 0.278 134 L C -0.937 175.914 176.870 -0.031 0.000 0.996 134 L CA -0.670 54.184 54.840 0.022 0.000 0.825 134 L CB 1.618 43.720 42.059 0.072 0.000 1.243 134 L HN 0.496 nan 8.230 nan 0.000 0.412 135 M N 2.651 122.220 119.600 -0.051 0.000 2.043 135 M HA 0.412 4.937 4.480 0.074 0.000 0.322 135 M C 0.661 176.753 176.300 -0.347 0.000 0.962 135 M CA -0.241 54.966 55.300 -0.155 0.000 0.927 135 M CB 1.540 34.075 32.600 -0.107 0.000 1.466 135 M HN 0.684 nan 8.290 nan 0.000 0.412 136 G N 3.576 111.897 108.800 -0.799 0.000 2.386 136 G HA2 -0.167 3.837 3.960 0.074 0.000 0.295 136 G HA3 -0.167 3.837 3.960 0.074 0.000 0.295 136 G C -2.619 172.053 174.900 -0.379 0.000 0.979 136 G CA -0.908 43.401 45.100 -1.318 0.000 1.193 136 G HN 0.395 nan 8.290 nan 0.000 0.508 137 P HA 0.331 nan 4.420 nan 0.000 0.268 137 P C 0.893 178.361 177.300 0.280 0.000 1.205 137 P CA 0.842 64.030 63.100 0.146 0.000 0.771 137 P CB 0.833 32.654 31.700 0.202 0.000 0.858 138 G N 0.515 109.501 108.800 0.310 0.000 2.477 138 G HA2 0.472 4.476 3.960 0.074 0.000 0.304 138 G HA3 0.472 4.476 3.960 0.074 0.000 0.304 138 G C 0.648 175.754 174.900 0.344 0.000 1.175 138 G CA -0.419 44.862 45.100 0.303 0.000 0.907 138 G HN 0.787 nan 8.290 nan 0.000 0.509 139 G N -1.037 107.885 108.800 0.202 0.000 2.136 139 G HA2 -0.233 3.771 3.960 0.074 0.000 0.242 139 G HA3 -0.233 3.771 3.960 0.074 0.000 0.242 139 G C 0.682 175.717 174.900 0.224 0.000 0.989 139 G CA 0.377 45.587 45.100 0.183 0.000 0.682 139 G HN 0.751 nan 8.290 nan 0.000 0.522 140 L N 0.833 122.165 121.223 0.181 0.000 2.805 140 L HA 0.489 4.874 4.340 0.074 0.000 0.237 140 L C 1.658 178.458 176.870 -0.118 0.000 1.252 140 L CA 0.489 55.315 54.840 -0.023 0.000 1.064 140 L CB -0.639 41.303 42.059 -0.194 0.000 1.361 140 L HN 1.016 nan 8.230 nan 0.000 0.474 141 G N 0.738 109.584 108.800 0.076 0.000 2.660 141 G HA2 -0.194 3.810 3.960 0.074 0.000 0.215 141 G HA3 -0.194 3.810 3.960 0.074 0.000 0.215 141 G C -2.792 172.225 174.900 0.194 0.000 1.345 141 G CA -0.875 44.277 45.100 0.086 0.000 0.877 141 G HN 0.135 nan 8.290 nan 0.000 0.549 142 P HA 0.442 nan 4.420 nan 0.000 0.272 142 P C -0.018 177.433 177.300 0.251 0.000 1.230 142 P CA 0.297 63.480 63.100 0.138 0.000 0.788 142 P CB 1.455 33.184 31.700 0.049 0.000 0.949 143 S N 1.071 116.831 115.700 0.101 0.000 2.610 143 S HA 0.269 4.784 4.470 0.074 0.000 0.273 143 S C 1.401 175.960 174.600 -0.068 0.000 1.274 143 S CA -0.674 57.533 58.200 0.012 0.000 1.023 143 S CB 0.027 63.174 63.200 -0.089 0.000 0.962 143 S HN 0.217 nan 8.310 nan 0.000 0.523 144 M N 3.140 122.635 119.600 -0.174 0.000 2.562 144 M HA 0.145 4.669 4.480 0.074 0.000 0.257 144 M C 0.072 175.834 176.300 -0.898 0.000 1.099 144 M CA 1.114 56.085 55.300 -0.549 0.000 1.099 144 M CB -1.014 31.153 32.600 -0.722 0.000 1.427 144 M HN 0.736 nan 8.290 nan 0.000 0.489 145 F N -0.825 119.108 119.950 -0.027 0.000 2.658 145 F HA 0.404 4.924 4.527 -0.012 0.000 0.293 145 F C 1.133 176.915 175.800 -0.031 0.000 0.986 145 F CA -0.594 57.389 58.000 -0.029 0.000 1.182 145 F CB -0.371 38.608 39.000 -0.034 0.000 0.965 145 F HN -0.145 nan 8.300 nan 0.000 0.659 146 A N 2.112 124.999 122.820 0.111 0.000 2.289 146 A HA 0.602 4.966 4.320 0.074 0.000 0.298 146 A C -2.480 175.112 177.584 0.013 0.000 1.208 146 A CA -1.482 50.588 52.037 0.055 0.000 0.845 146 A CB -0.382 18.634 19.000 0.025 0.000 1.125 146 A HN -0.113 nan 8.150 nan 0.000 0.517 147 P HA 0.182 nan 4.420 nan 0.000 0.266 147 P C -0.491 176.801 177.300 -0.013 0.000 1.195 147 P CA 0.372 63.469 63.100 -0.005 0.000 0.768 147 P CB 0.399 32.097 31.700 -0.004 0.000 0.838 148 M N 3.150 122.739 119.600 -0.018 0.000 2.535 148 M HA 0.405 4.929 4.480 0.074 0.000 0.314 148 M C -2.121 174.159 176.300 -0.034 0.000 1.153 148 M CA -2.293 52.993 55.300 -0.023 0.000 0.924 148 M CB 0.877 33.470 32.600 -0.013 0.000 1.710 148 M HN 0.244 nan 8.290 nan 0.000 0.451 149 P HA 0.271 nan 4.420 nan 0.000 0.271 149 P C -0.567 176.709 177.300 -0.041 0.000 1.218 149 P CA -0.284 62.792 63.100 -0.041 0.000 0.780 149 P CB 0.486 32.153 31.700 -0.055 0.000 0.901 150 M N 1.162 120.736 119.600 -0.044 0.000 2.252 150 M HA -0.022 4.503 4.480 0.074 0.000 0.321 150 M C 1.800 178.024 176.300 -0.127 0.000 1.070 150 M CA 0.462 55.718 55.300 -0.073 0.000 1.143 150 M CB -0.164 32.390 32.600 -0.076 0.000 1.498 150 M HN 0.648 nan 8.290 nan 0.000 0.445 151 E N 1.929 122.046 120.200 -0.139 0.000 2.086 151 E HA -0.220 4.174 4.350 0.074 0.000 0.200 151 E C 1.658 178.065 176.600 -0.322 0.000 1.012 151 E CA 2.054 58.354 56.400 -0.166 0.000 0.812 151 E CB -0.098 29.529 29.700 -0.123 0.000 0.743 151 E HN 0.979 nan 8.360 nan 0.000 0.453 152 G N 0.985 109.386 108.800 -0.665 0.000 2.422 152 G HA2 -0.199 3.805 3.960 0.074 0.000 0.218 152 G HA3 -0.199 3.805 3.960 0.074 0.000 0.218 152 G C 1.519 175.948 174.900 -0.786 0.000 1.146 152 G CA 0.736 44.917 45.100 -1.533 0.000 0.769 152 G HN 0.223 nan 8.290 nan 0.000 0.547 153 I N 1.093 121.453 120.570 -0.351 0.000 2.252 153 I HA -0.072 4.142 4.170 0.074 0.000 0.245 153 I C 2.550 178.771 176.117 0.172 0.000 1.102 153 I CA 0.982 62.307 61.300 0.042 0.000 1.385 153 I CB -0.921 37.140 38.000 0.103 0.000 1.064 153 I HN 0.216 nan 8.210 nan 0.000 0.414 154 K N 0.534 120.959 120.400 0.043 0.000 2.063 154 K HA -0.149 4.215 4.320 0.074 0.000 0.208 154 K C 2.190 178.852 176.600 0.104 0.000 1.048 154 K CA 1.186 57.519 56.287 0.078 0.000 0.928 154 K CB -0.242 32.258 32.500 -0.000 0.000 0.713 154 K HN 0.289 nan 8.250 nan 0.000 0.442 155 L N 0.842 122.075 121.223 0.017 0.000 2.109 155 L HA -0.144 4.240 4.340 0.074 0.000 0.207 155 L C 2.310 179.222 176.870 0.070 0.000 1.086 155 L CA 0.756 55.613 54.840 0.028 0.000 0.760 155 L CB -0.280 41.769 42.059 -0.015 0.000 0.910 155 L HN 0.167 nan 8.230 nan 0.000 0.437 156 L N -1.489 119.795 121.223 0.102 0.000 2.046 156 L HA -0.233 4.151 4.340 0.074 0.000 0.208 156 L C 2.451 179.383 176.870 0.104 0.000 1.077 156 L CA 1.435 56.318 54.840 0.072 0.000 0.747 156 L CB -0.476 41.648 42.059 0.109 0.000 0.896 156 L HN 0.142 nan 8.230 nan 0.000 0.432 157 F N 0.188 120.249 119.950 0.184 0.000 2.186 157 F HA -0.185 4.386 4.527 0.072 0.000 0.299 157 F C 2.640 178.540 175.800 0.166 0.000 1.090 157 F CA 1.367 59.499 58.000 0.219 0.000 1.307 157 F CB -0.247 38.843 39.000 0.150 0.000 1.019 157 F HN -0.038 nan 8.300 nan 0.000 0.489 158 K N 0.341 120.894 120.400 0.256 0.000 2.063 158 K HA -0.220 4.144 4.320 0.074 0.000 0.208 158 K C 2.099 178.766 176.600 0.111 0.000 1.048 158 K CA 1.440 57.819 56.287 0.154 0.000 0.928 158 K CB -0.414 32.143 32.500 0.094 0.000 0.713 158 K HN 0.220 nan 8.250 nan 0.000 0.442 159 L N 0.454 121.711 121.223 0.056 0.000 2.093 159 L HA -0.102 4.283 4.340 0.074 0.000 0.208 159 L C 1.836 178.683 176.870 -0.038 0.000 1.085 159 L CA 1.553 56.380 54.840 -0.022 0.000 0.755 159 L CB -0.535 41.453 42.059 -0.119 0.000 0.904 159 L HN 0.224 nan 8.230 nan 0.000 0.435 160 Y N -0.652 119.627 120.300 -0.035 0.000 2.181 160 Y HA -0.244 4.350 4.550 0.073 0.000 0.288 160 Y C 2.475 178.402 175.900 0.046 0.000 1.146 160 Y CA 1.632 59.709 58.100 -0.039 0.000 1.164 160 Y CB -0.306 38.103 38.460 -0.086 0.000 0.982 160 Y HN 0.321 nan 8.280 nan 0.000 0.515 161 A N -0.928 122.042 122.820 0.251 0.000 1.975 161 A HA -0.032 4.333 4.320 0.074 0.000 0.215 161 A C 0.731 178.397 177.584 0.136 0.000 1.170 161 A CA 1.171 53.326 52.037 0.196 0.000 0.656 161 A CB 0.049 19.168 19.000 0.198 0.000 0.821 161 A HN 0.245 nan 8.150 nan 0.000 0.449 162 E N 0.312 120.582 120.200 0.117 0.000 3.386 162 E HA 0.266 4.660 4.350 0.074 0.000 0.236 162 E C -2.909 173.750 176.600 0.099 0.000 1.227 162 E CA -2.579 53.879 56.400 0.096 0.000 0.970 162 E CB 0.811 30.559 29.700 0.080 0.000 1.343 162 E HN 0.185 nan 8.360 nan 0.000 0.397 163 P HA 0.109 nan 4.420 nan 0.000 0.267 163 P C -0.713 176.763 177.300 0.294 0.000 1.209 163 P CA 0.099 63.315 63.100 0.192 0.000 0.763 163 P CB 1.086 32.886 31.700 0.168 0.000 0.816 164 S N 2.141 117.964 115.700 0.204 0.000 2.570 164 S HA 0.229 4.743 4.470 0.074 0.000 0.270 164 S C 0.343 174.653 174.600 -0.483 0.000 1.149 164 S CA -0.636 57.537 58.200 -0.044 0.000 0.837 164 S CB 0.852 64.034 63.200 -0.030 0.000 1.124 164 S HN 0.308 nan 8.310 nan 0.000 0.465 165 Y N 1.399 121.059 120.300 -1.067 0.000 2.181 165 Y HA -0.016 4.579 4.550 0.075 0.000 0.288 165 Y C 2.257 177.869 175.900 -0.479 0.000 1.146 165 Y CA 2.278 59.728 58.100 -1.083 0.000 1.164 165 Y CB -0.117 37.700 38.460 -1.072 0.000 0.982 165 Y HN 0.776 nan 8.280 nan 0.000 0.515 166 E N -0.756 119.292 120.200 -0.253 0.000 2.077 166 E HA -0.148 4.246 4.350 0.074 0.000 0.193 166 E C 2.188 178.676 176.600 -0.186 0.000 0.989 166 E CA 1.764 58.053 56.400 -0.185 0.000 0.800 166 E CB -0.609 29.041 29.700 -0.085 0.000 0.746 166 E HN 0.448 nan 8.360 nan 0.000 0.452 167 T N 1.994 116.455 114.554 -0.155 0.000 2.857 167 T HA -0.106 4.289 4.350 0.074 0.000 0.266 167 T C 1.905 176.525 174.700 -0.134 0.000 1.048 167 T CA 0.706 62.744 62.100 -0.103 0.000 1.139 167 T CB -0.236 68.602 68.868 -0.049 0.000 0.874 167 T HN 0.033 nan 8.240 nan 0.000 0.455 168 L N 1.701 122.805 121.223 -0.198 0.000 2.012 168 L HA -0.041 4.344 4.340 0.074 0.000 0.210 168 L C 2.307 179.036 176.870 -0.235 0.000 1.073 168 L CA 1.919 56.632 54.840 -0.211 0.000 0.748 168 L CB -0.566 41.357 42.059 -0.227 0.000 0.891 168 L HN 0.071 nan 8.230 nan 0.000 0.431 169 K N -1.003 119.203 120.400 -0.324 0.000 2.032 169 K HA -0.236 4.128 4.320 0.074 0.000 0.209 169 K C 2.126 178.655 176.600 -0.119 0.000 1.048 169 K CA 1.970 58.106 56.287 -0.252 0.000 0.927 169 K CB -0.164 32.157 32.500 -0.298 0.000 0.712 169 K HN 0.542 nan 8.250 nan 0.000 0.441 170 Q N 0.058 119.799 119.800 -0.100 0.000 2.096 170 Q HA -0.212 4.172 4.340 0.074 0.000 0.204 170 Q C 2.176 178.178 176.000 0.004 0.000 0.982 170 Q CA 1.989 57.769 55.803 -0.039 0.000 0.850 170 Q CB -0.124 28.591 28.738 -0.037 0.000 0.901 170 Q HN 0.425 nan 8.270 nan 0.000 0.422 171 M N 0.344 119.938 119.600 -0.011 0.000 2.132 171 M HA -0.160 4.365 4.480 0.074 0.000 0.263 171 M C 1.875 178.250 176.300 0.125 0.000 1.065 171 M CA 1.369 56.705 55.300 0.059 0.000 1.122 171 M CB 0.065 32.657 32.600 -0.013 0.000 1.365 171 M HN 0.220 nan 8.290 nan 0.000 0.411 172 L N -0.140 121.101 121.223 0.029 0.000 2.131 172 L HA -0.238 4.146 4.340 0.074 0.000 0.210 172 L C 2.440 179.421 176.870 0.184 0.000 1.092 172 L CA 1.276 56.179 54.840 0.105 0.000 0.759 172 L CB -0.653 41.416 42.059 0.017 0.000 0.903 172 L HN 0.421 nan 8.230 nan 0.000 0.435 173 Q N -0.718 119.149 119.800 0.112 0.000 2.124 173 Q HA -0.169 4.215 4.340 0.074 0.000 0.202 173 Q C 2.299 178.392 176.000 0.154 0.000 0.977 173 Q CA 1.371 57.236 55.803 0.104 0.000 0.850 173 Q CB -0.047 28.719 28.738 0.047 0.000 0.901 173 Q HN 0.391 nan 8.270 nan 0.000 0.429 174 V N -0.109 119.934 119.914 0.216 0.000 2.488 174 V HA -0.172 3.993 4.120 0.074 0.000 0.246 174 V C 1.751 178.160 176.094 0.526 0.000 1.046 174 V CA 1.130 63.607 62.300 0.296 0.000 1.053 174 V CB -0.467 31.489 31.823 0.222 0.000 0.679 174 V HN 0.291 nan 8.190 nan 0.000 0.458 175 F N 0.716 120.878 119.950 0.354 0.000 2.171 175 F HA 0.049 4.620 4.527 0.074 0.000 0.300 175 F C 0.952 176.846 175.800 0.158 0.000 1.090 175 F CA 1.021 59.110 58.000 0.148 0.000 1.293 175 F CB 0.083 39.015 39.000 -0.113 0.000 1.013 175 F HN -0.012 nan 8.300 nan 0.000 0.486 176 L N -1.094 120.254 121.223 0.209 0.000 2.325 176 L HA 0.157 4.541 4.340 0.074 0.000 0.278 176 L C 0.620 177.611 176.870 0.201 0.000 1.023 176 L CA -0.834 54.107 54.840 0.167 0.000 0.811 176 L CB 1.380 43.585 42.059 0.244 0.000 1.249 176 L HN -0.015 nan 8.230 nan 0.000 0.431 177 Y N 0.936 121.299 120.300 0.105 0.000 2.176 177 Y HA -0.070 4.525 4.550 0.074 0.000 0.291 177 Y C 1.174 177.127 175.900 0.088 0.000 1.122 177 Y CA 0.965 59.127 58.100 0.103 0.000 1.128 177 Y CB 0.330 38.855 38.460 0.108 0.000 1.005 177 Y HN 0.594 nan 8.280 nan 0.000 0.509 178 D N 0.786 121.301 120.400 0.192 0.000 2.352 178 D HA 0.009 4.694 4.640 0.074 0.000 0.245 178 D C 0.635 176.968 176.300 0.054 0.000 1.224 178 D CA 0.051 54.100 54.000 0.081 0.000 0.879 178 D CB 0.929 41.798 40.800 0.116 0.000 1.057 178 D HN 0.329 nan 8.370 nan 0.000 0.491 179 Q N 1.816 121.612 119.800 -0.006 0.000 2.297 179 Q HA -0.136 4.248 4.340 0.074 0.000 0.208 179 Q C 1.735 177.765 176.000 0.050 0.000 0.981 179 Q CA 0.941 56.759 55.803 0.025 0.000 0.876 179 Q CB -0.412 28.319 28.738 -0.012 0.000 0.921 179 Q HN 0.616 nan 8.270 nan 0.000 0.446 180 S N -0.437 115.286 115.700 0.038 0.000 2.603 180 S HA 0.022 4.537 4.470 0.074 0.000 0.229 180 S C 1.735 176.373 174.600 0.063 0.000 0.972 180 S CA 0.172 58.396 58.200 0.039 0.000 0.935 180 S CB -0.261 62.949 63.200 0.016 0.000 0.769 180 S HN 0.312 nan 8.310 nan 0.000 0.536 181 L N 0.429 121.716 121.223 0.106 0.000 2.492 181 L HA 0.351 4.735 4.340 0.074 0.000 0.223 181 L C 0.441 177.494 176.870 0.305 0.000 1.132 181 L CA 0.295 55.249 54.840 0.191 0.000 0.850 181 L CB -0.252 41.963 42.059 0.260 0.000 0.966 181 L HN 0.321 nan 8.230 nan 0.000 0.454 182 I N 1.212 121.907 120.570 0.207 0.000 2.227 182 I HA 0.025 4.239 4.170 0.074 0.000 0.297 182 I C 0.841 177.040 176.117 0.136 0.000 1.173 182 I CA -0.214 61.191 61.300 0.175 0.000 1.356 182 I CB -0.085 37.983 38.000 0.113 0.000 1.485 182 I HN 0.129 nan 8.210 nan 0.000 0.604 183 T N 0.114 114.769 114.554 0.169 0.000 2.874 183 T HA 0.221 4.615 4.350 0.074 0.000 0.281 183 T C 1.202 175.977 174.700 0.125 0.000 0.994 183 T CA -0.765 61.416 62.100 0.136 0.000 1.015 183 T CB 1.736 70.696 68.868 0.154 0.000 1.028 183 T HN 0.344 nan 8.240 nan 0.000 0.523 184 E N 0.545 120.811 120.200 0.111 0.000 2.097 184 E HA -0.205 4.189 4.350 0.074 0.000 0.196 184 E C 1.891 178.569 176.600 0.131 0.000 1.000 184 E CA 1.593 58.066 56.400 0.121 0.000 0.804 184 E CB -0.289 29.470 29.700 0.099 0.000 0.740 184 E HN 0.952 nan 8.360 nan 0.000 0.454 185 E N 0.422 120.697 120.200 0.124 0.000 2.058 185 E HA -0.204 4.190 4.350 0.074 0.000 0.194 185 E C 2.203 178.885 176.600 0.138 0.000 0.997 185 E CA 0.943 57.417 56.400 0.123 0.000 0.801 185 E CB -0.098 29.677 29.700 0.124 0.000 0.746 185 E HN 0.101 nan 8.360 nan 0.000 0.450 186 L N 0.773 122.095 121.223 0.165 0.000 2.017 186 L HA -0.147 4.238 4.340 0.074 0.000 0.208 186 L C 2.188 179.118 176.870 0.099 0.000 1.073 186 L CA 1.581 56.514 54.840 0.155 0.000 0.745 186 L CB -0.486 41.691 42.059 0.197 0.000 0.894 186 L HN 0.244 nan 8.230 nan 0.000 0.432 187 L N -1.014 120.268 121.223 0.098 0.000 2.017 187 L HA -0.244 4.140 4.340 0.074 0.000 0.208 187 L C 2.688 179.685 176.870 0.213 0.000 1.073 187 L CA 1.555 56.436 54.840 0.069 0.000 0.745 187 L CB -0.407 41.669 42.059 0.027 0.000 0.894 187 L HN 0.375 nan 8.230 nan 0.000 0.432 188 Q N -0.759 119.189 119.800 0.247 0.000 2.124 188 Q HA -0.161 4.224 4.340 0.074 0.000 0.202 188 Q C 2.201 178.331 176.000 0.217 0.000 0.977 188 Q CA 1.485 57.455 55.803 0.278 0.000 0.850 188 Q CB -0.370 28.477 28.738 0.182 0.000 0.901 188 Q HN 0.612 nan 8.270 nan 0.000 0.429 189 G N 0.448 109.332 108.800 0.140 0.000 2.404 189 G HA2 -0.221 3.783 3.960 0.074 0.000 0.215 189 G HA3 -0.221 3.783 3.960 0.074 0.000 0.215 189 G C 1.408 176.346 174.900 0.065 0.000 1.174 189 G CA 0.216 45.366 45.100 0.084 0.000 0.780 189 G HN 0.122 nan 8.290 nan 0.000 0.537 190 R N -0.775 119.764 120.500 0.065 0.000 2.092 190 R HA -0.053 4.331 4.340 0.074 0.000 0.231 190 R C 2.217 178.577 176.300 0.101 0.000 1.119 190 R CA 0.913 57.019 56.100 0.010 0.000 0.970 190 R CB -0.425 29.836 30.300 -0.064 0.000 0.864 190 R HN 0.633 nan 8.270 nan 0.000 0.440 191 W N 1.819 123.110 121.300 -0.016 0.000 2.358 191 W HA -0.199 4.505 4.660 0.073 0.000 0.303 191 W C 1.789 178.314 176.519 0.009 0.000 1.208 191 W CA 0.913 58.278 57.345 0.034 0.000 1.274 191 W CB 0.045 29.627 29.460 0.203 0.000 1.138 191 W HN 0.105 nan 8.180 nan 0.000 0.515 192 E N 0.995 121.174 120.200 -0.035 0.000 2.085 192 E HA -0.214 4.180 4.350 0.074 0.000 0.194 192 E C 2.128 178.606 176.600 -0.202 0.000 0.994 192 E CA 1.764 58.063 56.400 -0.169 0.000 0.801 192 E CB -0.426 29.242 29.700 -0.053 0.000 0.743 192 E HN 0.256 nan 8.360 nan 0.000 0.453 193 A N 0.736 123.478 122.820 -0.130 0.000 1.969 193 A HA -0.089 4.275 4.320 0.074 0.000 0.218 193 A C 2.321 179.803 177.584 -0.170 0.000 1.169 193 A CA 0.974 52.940 52.037 -0.118 0.000 0.635 193 A CB -0.457 18.497 19.000 -0.077 0.000 0.810 193 A HN 0.286 nan 8.150 nan 0.000 0.445 194 I N -0.736 119.691 120.570 -0.239 0.000 2.286 194 I HA -0.261 3.954 4.170 0.074 0.000 0.245 194 I C 2.706 178.580 176.117 -0.404 0.000 1.104 194 I CA 1.191 62.312 61.300 -0.298 0.000 1.397 194 I CB -0.325 37.516 38.000 -0.264 0.000 1.072 194 I HN 0.396 nan 8.210 nan 0.000 0.417 195 Q N 0.171 119.608 119.800 -0.605 0.000 2.167 195 Q HA -0.200 4.184 4.340 0.074 0.000 0.202 195 Q C 2.287 178.101 176.000 -0.310 0.000 0.970 195 Q CA 1.057 56.530 55.803 -0.549 0.000 0.855 195 Q CB -0.137 28.195 28.738 -0.677 0.000 0.911 195 Q HN 0.416 nan 8.270 nan 0.000 0.438 196 R N 0.316 120.665 120.500 -0.252 0.000 2.148 196 R HA -0.059 4.325 4.340 0.074 0.000 0.223 196 R C 0.275 176.478 176.300 -0.161 0.000 1.088 196 R CA 0.829 56.824 56.100 -0.175 0.000 0.985 196 R CB 0.514 30.732 30.300 -0.137 0.000 0.880 196 R HN 0.137 nan 8.270 nan 0.000 0.451 197 Q N -0.239 119.464 119.800 -0.163 0.000 2.928 197 Q HA 0.189 4.573 4.340 0.074 0.000 0.353 197 Q C -2.226 173.687 176.000 -0.145 0.000 0.870 197 Q CA -1.540 54.151 55.803 -0.186 0.000 0.963 197 Q CB 1.849 30.502 28.738 -0.142 0.000 1.419 197 Q HN 0.255 nan 8.270 nan 0.000 0.396 198 P HA -0.208 nan 4.420 nan 0.000 0.218 198 P C 1.212 178.489 177.300 -0.038 0.000 1.149 198 P CA 1.325 64.379 63.100 -0.077 0.000 0.817 198 P CB 0.337 31.992 31.700 -0.074 0.000 0.785 199 E N -0.023 120.127 120.200 -0.083 0.000 2.110 199 E HA -0.239 4.155 4.350 0.074 0.000 0.193 199 E C 1.765 178.384 176.600 0.032 0.000 0.988 199 E CA 1.416 57.787 56.400 -0.049 0.000 0.804 199 E CB -1.530 28.111 29.700 -0.098 0.000 0.745 199 E HN 0.344 nan 8.360 nan 0.000 0.458 200 H N 1.247 120.312 119.070 -0.007 0.000 2.387 200 H HA 0.029 4.629 4.556 0.074 0.000 0.299 200 H C 2.421 177.774 175.328 0.042 0.000 1.090 200 H CA 1.362 57.397 56.048 -0.022 0.000 1.332 200 H CB -0.304 29.393 29.762 -0.108 0.000 1.386 200 H HN 0.176 nan 8.280 nan 0.000 0.516 201 L N 0.314 121.660 121.223 0.204 0.000 1.994 201 L HA -0.173 4.211 4.340 0.074 0.000 0.208 201 L C 2.563 179.587 176.870 0.257 0.000 1.071 201 L CA 1.223 56.250 54.840 0.313 0.000 0.745 201 L CB -0.388 41.787 42.059 0.193 0.000 0.892 201 L HN 0.118 nan 8.230 nan 0.000 0.431 202 K N 0.217 120.712 120.400 0.158 0.000 2.032 202 K HA -0.144 4.221 4.320 0.074 0.000 0.209 202 K C 1.906 178.571 176.600 0.109 0.000 1.048 202 K CA 1.333 57.692 56.287 0.120 0.000 0.927 202 K CB -0.528 32.019 32.500 0.079 0.000 0.712 202 K HN 0.326 nan 8.250 nan 0.000 0.441 203 N N 0.713 119.482 118.700 0.115 0.000 2.166 203 N HA -0.137 4.648 4.740 0.074 0.000 0.186 203 N C 1.630 177.180 175.510 0.066 0.000 1.019 203 N CA 0.730 53.839 53.050 0.098 0.000 0.856 203 N CB -0.442 38.125 38.487 0.134 0.000 0.993 203 N HN 0.137 nan 8.380 nan 0.000 0.426 204 F N 1.505 121.398 119.950 -0.096 0.000 2.134 204 F HA -0.057 4.514 4.527 0.072 0.000 0.299 204 F C 1.999 177.676 175.800 -0.206 0.000 1.097 204 F CA 1.076 58.931 58.000 -0.243 0.000 1.264 204 F CB -0.152 38.465 39.000 -0.638 0.000 1.001 204 F HN -0.060 nan 8.300 nan 0.000 0.479 205 L N -0.241 120.990 121.223 0.013 0.000 2.093 205 L HA -0.197 4.187 4.340 0.074 0.000 0.208 205 L C 2.383 179.262 176.870 0.015 0.000 1.085 205 L CA 1.115 55.991 54.840 0.060 0.000 0.755 205 L CB -0.584 41.568 42.059 0.155 0.000 0.904 205 L HN 0.174 nan 8.230 nan 0.000 0.435 206 I N -0.885 119.689 120.570 0.008 0.000 2.226 206 I HA -0.269 3.945 4.170 0.074 0.000 0.245 206 I C 2.583 178.682 176.117 -0.031 0.000 1.100 206 I CA 1.109 62.412 61.300 0.004 0.000 1.374 206 I CB -0.259 37.752 38.000 0.019 0.000 1.057 206 I HN 0.147 nan 8.210 nan 0.000 0.413 207 S N 0.753 116.402 115.700 -0.085 0.000 2.382 207 S HA -0.164 4.350 4.470 0.074 0.000 0.228 207 S C 2.216 176.750 174.600 -0.110 0.000 1.027 207 S CA 1.365 59.500 58.200 -0.108 0.000 0.991 207 S CB -0.339 62.761 63.200 -0.167 0.000 0.823 207 S HN 0.554 nan 8.310 nan 0.000 0.469 208 A N 1.119 123.833 122.820 -0.177 0.000 1.968 208 A HA -0.097 4.267 4.320 0.074 0.000 0.217 208 A C 2.074 179.668 177.584 0.017 0.000 1.169 208 A CA 1.025 53.024 52.037 -0.062 0.000 0.638 208 A CB -0.445 18.578 19.000 0.038 0.000 0.812 208 A HN 0.526 nan 8.150 nan 0.000 0.446 209 Q N -0.250 119.555 119.800 0.009 0.000 2.119 209 Q HA -0.126 4.258 4.340 0.074 0.000 0.201 209 Q C 1.898 177.902 176.000 0.008 0.000 0.972 209 Q CA 1.513 57.321 55.803 0.008 0.000 0.847 209 Q CB -0.147 28.598 28.738 0.012 0.000 0.903 209 Q HN 0.635 nan 8.270 nan 0.000 0.433 210 K N -0.064 120.339 120.400 0.005 0.000 2.155 210 K HA 0.030 4.394 4.320 0.074 0.000 0.203 210 K C 0.401 177.016 176.600 0.024 0.000 1.052 210 K CA 0.916 57.208 56.287 0.008 0.000 0.948 210 K CB 0.347 32.847 32.500 -0.001 0.000 0.728 210 K HN -0.008 nan 8.250 nan 0.000 0.448 211 A N 2.190 125.038 122.820 0.048 0.000 2.855 211 A HA 0.355 4.719 4.320 0.074 0.000 0.313 211 A C -2.762 174.921 177.584 0.164 0.000 1.173 211 A CA -1.455 50.642 52.037 0.100 0.000 0.753 211 A CB 0.550 19.610 19.000 0.100 0.000 1.200 211 A HN -0.114 nan 8.150 nan 0.000 0.442 212 P HA 0.121 nan 4.420 nan 0.000 0.273 212 P C 1.199 178.542 177.300 0.071 0.000 1.250 212 P CA -0.516 62.623 63.100 0.064 0.000 0.793 212 P CB 0.715 32.422 31.700 0.011 0.000 1.011 213 L N 1.821 122.980 121.223 -0.107 0.000 2.189 213 L HA -0.214 4.170 4.340 0.074 0.000 0.214 213 L C 2.102 178.916 176.870 -0.093 0.000 1.097 213 L CA 2.256 56.876 54.840 -0.367 0.000 0.764 213 L CB -1.583 40.264 42.059 -0.353 0.000 0.900 213 L HN 0.409 nan 8.230 nan 0.000 0.436 214 S N -2.367 113.336 115.700 0.005 0.000 2.419 214 S HA -0.204 4.311 4.470 0.074 0.000 0.235 214 S C 1.873 176.551 174.600 0.130 0.000 1.019 214 S CA 1.359 59.594 58.200 0.058 0.000 0.982 214 S CB -1.389 61.830 63.200 0.033 0.000 0.789 214 S HN 0.669 nan 8.310 nan 0.000 0.490 215 T N -3.479 111.194 114.554 0.198 0.000 3.085 215 T HA 0.029 4.423 4.350 0.074 0.000 0.263 215 T C 1.027 175.909 174.700 0.304 0.000 1.127 215 T CA 0.231 62.462 62.100 0.218 0.000 1.103 215 T CB -0.596 68.388 68.868 0.193 0.000 0.921 215 T HN 0.537 nan 8.240 nan 0.000 0.510 216 W N 1.912 123.237 121.300 0.042 0.000 2.905 216 W HA 0.381 5.086 4.660 0.075 0.000 0.251 216 W C 0.480 177.026 176.519 0.046 0.000 1.305 216 W CA -1.188 56.187 57.345 0.051 0.000 1.465 216 W CB -0.624 28.883 29.460 0.078 0.000 1.122 216 W HN 0.218 nan 8.180 nan 0.000 0.659 217 D N 0.640 121.192 120.400 0.253 0.000 2.342 217 D HA 0.056 4.740 4.640 0.074 0.000 0.260 217 D C 0.992 177.354 176.300 0.103 0.000 1.278 217 D CA 0.211 54.304 54.000 0.156 0.000 0.910 217 D CB 1.033 41.895 40.800 0.103 0.000 1.079 217 D HN 0.038 nan 8.370 nan 0.000 0.496 218 V N 1.315 121.286 119.914 0.095 0.000 3.444 218 V HA 0.094 4.259 4.120 0.074 0.000 0.308 218 V C 1.740 177.863 176.094 0.047 0.000 1.371 218 V CA -0.046 62.290 62.300 0.060 0.000 1.141 218 V CB -0.326 31.530 31.823 0.056 0.000 1.037 218 V HN 0.383 nan 8.190 nan 0.000 0.433 219 T N 2.165 116.743 114.554 0.040 0.000 2.653 219 T HA -0.258 4.136 4.350 0.074 0.000 0.268 219 T C 2.076 176.793 174.700 0.028 0.000 1.035 219 T CA 2.629 64.745 62.100 0.026 0.000 1.154 219 T CB -0.417 68.452 68.868 0.002 0.000 0.862 219 T HN 0.845 nan 8.240 nan 0.000 0.441 220 A N 1.018 123.852 122.820 0.023 0.000 2.125 220 A HA -0.069 4.295 4.320 0.074 0.000 0.219 220 A C 2.197 179.793 177.584 0.020 0.000 1.156 220 A CA 1.153 53.202 52.037 0.019 0.000 0.671 220 A CB -0.342 18.666 19.000 0.014 0.000 0.794 220 A HN 0.470 nan 8.150 nan 0.000 0.459 221 R N -0.885 119.629 120.500 0.023 0.000 2.362 221 R HA 0.326 4.711 4.340 0.074 0.000 0.227 221 R C 1.178 177.496 176.300 0.030 0.000 0.905 221 R CA -0.136 55.975 56.100 0.019 0.000 1.067 221 R CB -0.096 30.208 30.300 0.007 0.000 1.078 221 R HN 0.447 nan 8.270 nan 0.000 0.516 222 L N -0.144 121.105 121.223 0.042 0.000 2.187 222 L HA -0.089 4.295 4.340 0.074 0.000 0.213 222 L C 2.303 179.208 176.870 0.058 0.000 1.100 222 L CA 1.364 56.238 54.840 0.057 0.000 0.765 222 L CB -0.527 41.574 42.059 0.070 0.000 0.904 222 L HN 0.325 nan 8.230 nan 0.000 0.437 223 G N -0.443 108.388 108.800 0.052 0.000 2.535 223 G HA2 -0.201 3.803 3.960 0.074 0.000 0.218 223 G HA3 -0.201 3.803 3.960 0.074 0.000 0.218 223 G C 1.357 176.283 174.900 0.042 0.000 1.122 223 G CA 0.314 45.444 45.100 0.050 0.000 0.769 223 G HN 0.466 nan 8.290 nan 0.000 0.549 224 E N -0.419 119.802 120.200 0.035 0.000 2.358 224 E HA 0.104 4.499 4.350 0.074 0.000 0.195 224 E C 0.483 177.104 176.600 0.036 0.000 1.010 224 E CA -0.239 56.177 56.400 0.027 0.000 0.856 224 E CB 0.204 29.911 29.700 0.011 0.000 0.795 224 E HN 0.408 nan 8.360 nan 0.000 0.504 225 I N 2.129 122.729 120.570 0.051 0.000 2.505 225 I HA -0.034 4.180 4.170 0.074 0.000 0.287 225 I C 1.098 177.259 176.117 0.072 0.000 1.104 225 I CA 0.492 61.833 61.300 0.067 0.000 1.387 225 I CB 0.666 38.716 38.000 0.083 0.000 1.404 225 I HN -0.062 nan 8.210 nan 0.000 0.528 226 K N 4.815 125.259 120.400 0.073 0.000 2.354 226 K HA 0.258 4.623 4.320 0.074 0.000 0.194 226 K C 0.718 177.372 176.600 0.089 0.000 1.038 226 K CA -0.147 56.183 56.287 0.072 0.000 1.052 226 K CB 0.597 33.131 32.500 0.057 0.000 0.861 226 K HN 0.706 nan 8.250 nan 0.000 0.535 227 A N 2.246 125.133 122.820 0.112 0.000 2.511 227 A HA 0.062 4.426 4.320 0.074 0.000 0.242 227 A C -0.331 177.350 177.584 0.161 0.000 1.069 227 A CA 0.031 52.152 52.037 0.140 0.000 0.763 227 A CB 0.068 19.169 19.000 0.169 0.000 1.001 227 A HN 0.150 nan 8.150 nan 0.000 0.498 228 K N 1.590 122.093 120.400 0.172 0.000 2.451 228 K HA 0.268 4.632 4.320 0.074 0.000 0.280 228 K C -0.381 176.474 176.600 0.425 0.000 1.020 228 K CA 0.667 57.102 56.287 0.247 0.000 1.008 228 K CB 0.361 32.953 32.500 0.154 0.000 0.917 228 K HN 0.676 nan 8.250 nan 0.000 0.478 229 T N 2.991 117.769 114.554 0.374 0.000 2.861 229 T HA 0.365 4.760 4.350 0.074 0.000 0.287 229 T C -1.398 173.346 174.700 0.073 0.000 1.003 229 T CA -0.612 61.634 62.100 0.244 0.000 0.977 229 T CB 0.629 69.595 68.868 0.163 0.000 0.996 229 T HN 0.307 nan 8.240 nan 0.000 0.448 230 F N 4.182 123.886 119.950 -0.409 0.000 2.460 230 F HA 0.668 5.239 4.527 0.073 0.000 0.341 230 F C -1.278 174.391 175.800 -0.218 0.000 1.130 230 F CA -2.130 55.514 58.000 -0.595 0.000 0.962 230 F CB 0.337 38.527 39.000 -1.350 0.000 1.171 230 F HN 0.422 nan 8.300 nan 0.000 0.436 231 I N 5.373 125.860 120.570 -0.138 0.000 2.377 231 I HA 0.404 4.618 4.170 0.074 0.000 0.293 231 I C 0.038 176.006 176.117 -0.248 0.000 0.987 231 I CA -0.488 60.748 61.300 -0.106 0.000 1.185 231 I CB 1.939 40.009 38.000 0.117 0.000 1.341 231 I HN 0.670 nan 8.210 nan 0.000 0.455 232 T N 2.097 116.539 114.554 -0.186 0.000 2.912 232 T HA 0.533 4.928 4.350 0.074 0.000 0.288 232 T C -1.145 173.660 174.700 0.175 0.000 1.030 232 T CA -0.697 61.366 62.100 -0.061 0.000 1.020 232 T CB 2.060 70.938 68.868 0.016 0.000 1.056 232 T HN 0.557 nan 8.240 nan 0.000 0.480 233 W N 0.879 122.212 121.300 0.055 0.000 3.138 233 W HA 0.565 5.297 4.660 0.119 0.000 0.331 233 W C -0.010 176.608 176.519 0.165 0.000 1.166 233 W CA -1.048 56.362 57.345 0.109 0.000 1.212 233 W CB 2.324 31.822 29.460 0.063 0.000 1.399 233 W HN 1.210 nan 8.180 nan 0.000 0.514 234 G N 3.005 111.973 108.800 0.281 0.000 2.355 234 G HA2 0.137 4.141 3.960 0.074 0.000 0.276 234 G HA3 0.137 4.141 3.960 0.074 0.000 0.276 234 G C 0.751 175.838 174.900 0.312 0.000 1.198 234 G CA -0.364 44.892 45.100 0.259 0.000 0.876 234 G HN 0.692 nan 8.290 nan 0.000 0.478 235 R N 1.478 122.082 120.500 0.172 0.000 2.127 235 R HA -0.092 4.292 4.340 0.074 0.000 0.238 235 R C 0.325 176.703 176.300 0.130 0.000 1.134 235 R CA 1.599 57.764 56.100 0.108 0.000 0.975 235 R CB 0.131 30.433 30.300 0.003 0.000 0.865 235 R HN 0.593 nan 8.270 nan 0.000 0.447 236 D N 0.564 121.050 120.400 0.142 0.000 2.525 236 D HA 0.007 4.691 4.640 0.074 0.000 0.229 236 D C -0.678 175.773 176.300 0.252 0.000 1.202 236 D CA -0.115 54.001 54.000 0.193 0.000 0.828 236 D CB 0.214 41.155 40.800 0.236 0.000 1.008 236 D HN 0.154 nan 8.370 nan 0.000 0.493 237 D N 1.235 121.801 120.400 0.278 0.000 2.358 237 D HA 0.051 4.735 4.640 0.074 0.000 0.258 237 D C 0.799 177.275 176.300 0.294 0.000 1.223 237 D CA -0.035 54.153 54.000 0.314 0.000 0.886 237 D CB 0.702 41.716 40.800 0.356 0.000 1.120 237 D HN 0.000 nan 8.370 nan 0.000 0.482 238 R N 2.938 123.643 120.500 0.342 0.000 2.427 238 R HA 0.152 4.537 4.340 0.074 0.000 0.262 238 R C 0.689 177.009 176.300 0.034 0.000 0.943 238 R CA 0.001 56.212 56.100 0.185 0.000 1.081 238 R CB 0.425 30.806 30.300 0.135 0.000 1.166 238 R HN 0.435 nan 8.270 nan 0.000 0.534 239 F N -0.987 118.944 119.950 -0.032 0.000 2.592 239 F HA 0.193 4.762 4.527 0.071 0.000 0.280 239 F C 0.511 176.217 175.800 -0.156 0.000 1.083 239 F CA -0.253 57.663 58.000 -0.140 0.000 1.365 239 F CB 0.969 39.764 39.000 -0.341 0.000 1.100 239 F HN -0.314 nan 8.300 nan 0.000 0.633 240 V N 1.888 121.837 119.914 0.059 0.000 2.638 240 V HA 0.364 4.528 4.120 0.074 0.000 0.306 240 V C -2.548 173.790 176.094 0.407 0.000 1.052 240 V CA -2.116 60.304 62.300 0.200 0.000 0.885 240 V CB 1.928 33.867 31.823 0.194 0.000 0.999 240 V HN -0.186 nan 8.190 nan 0.000 0.424 241 P HA 0.187 nan 4.420 nan 0.000 0.280 241 P C 0.676 177.879 177.300 -0.161 0.000 1.244 241 P CA -0.292 62.812 63.100 0.007 0.000 0.784 241 P CB 1.797 33.341 31.700 -0.260 0.000 0.913 242 L N 3.862 124.946 121.223 -0.232 0.000 2.081 242 L HA -0.211 4.174 4.340 0.074 0.000 0.212 242 L C 1.891 178.358 176.870 -0.673 0.000 1.080 242 L CA 2.221 56.649 54.840 -0.686 0.000 0.754 242 L CB -1.242 40.651 42.059 -0.277 0.000 0.893 242 L HN 0.437 nan 8.230 nan 0.000 0.433 243 D N -2.410 117.816 120.400 -0.291 0.000 2.263 243 D HA -0.268 4.417 4.640 0.074 0.000 0.208 243 D C 1.729 177.993 176.300 -0.060 0.000 0.971 243 D CA 1.482 55.429 54.000 -0.088 0.000 0.867 243 D CB -0.751 40.173 40.800 0.207 0.000 0.929 243 D HN 0.635 nan 8.370 nan 0.000 0.492 244 H N 0.393 119.265 119.070 -0.329 0.000 2.456 244 H HA 0.008 4.605 4.556 0.068 0.000 0.296 244 H C 2.326 177.424 175.328 -0.384 0.000 1.079 244 H CA 0.564 56.471 56.048 -0.236 0.000 1.322 244 H CB 0.083 29.859 29.762 0.024 0.000 1.388 244 H HN 0.316 nan 8.280 nan 0.000 0.538 245 G N 0.962 109.253 108.800 -0.850 0.000 2.440 245 G HA2 -0.220 3.784 3.960 0.074 0.000 0.218 245 G HA3 -0.220 3.784 3.960 0.074 0.000 0.218 245 G C 1.647 176.488 174.900 -0.098 0.000 1.154 245 G CA 0.515 45.358 45.100 -0.429 0.000 0.767 245 G HN 0.235 nan 8.290 nan 0.000 0.552 246 L N 0.040 121.218 121.223 -0.076 0.000 2.056 246 L HA -0.018 4.366 4.340 0.074 0.000 0.207 246 L C 2.783 179.804 176.870 0.252 0.000 1.078 246 L CA 1.435 56.340 54.840 0.108 0.000 0.749 246 L CB -0.363 41.812 42.059 0.192 0.000 0.901 246 L HN 0.218 nan 8.230 nan 0.000 0.433 247 K N 0.800 121.308 120.400 0.180 0.000 2.032 247 K HA -0.203 4.162 4.320 0.074 0.000 0.209 247 K C 2.137 178.839 176.600 0.170 0.000 1.048 247 K CA 1.487 57.880 56.287 0.176 0.000 0.927 247 K CB -0.112 32.431 32.500 0.073 0.000 0.712 247 K HN 0.212 nan 8.250 nan 0.000 0.441 248 L N 0.631 121.934 121.223 0.134 0.000 2.056 248 L HA -0.170 4.214 4.340 0.074 0.000 0.207 248 L C 2.460 179.393 176.870 0.106 0.000 1.078 248 L CA 0.452 55.373 54.840 0.133 0.000 0.749 248 L CB -0.375 41.787 42.059 0.171 0.000 0.901 248 L HN 0.234 nan 8.230 nan 0.000 0.433 249 L N -1.169 120.087 121.223 0.055 0.000 2.131 249 L HA -0.165 4.220 4.340 0.074 0.000 0.210 249 L C 1.950 178.747 176.870 -0.121 0.000 1.092 249 L CA 1.803 56.600 54.840 -0.072 0.000 0.759 249 L CB -0.420 41.523 42.059 -0.194 0.000 0.903 249 L HN 0.192 nan 8.230 nan 0.000 0.435 250 W N -0.880 120.440 121.300 0.033 0.000 2.658 250 W HA 0.021 4.710 4.660 0.049 0.000 0.263 250 W C 2.180 178.717 176.519 0.030 0.000 1.274 250 W CA 0.339 57.701 57.345 0.028 0.000 1.343 250 W CB -0.013 29.459 29.460 0.020 0.000 1.106 250 W HN 0.150 nan 8.180 nan 0.000 0.615 251 N N -0.297 118.546 118.700 0.239 0.000 2.348 251 N HA 0.152 4.937 4.740 0.074 0.000 0.183 251 N C 0.126 175.705 175.510 0.116 0.000 1.094 251 N CA 0.413 53.561 53.050 0.163 0.000 0.885 251 N CB 0.651 39.216 38.487 0.131 0.000 1.065 251 N HN 0.026 nan 8.380 nan 0.000 0.472 252 I N 1.146 121.779 120.570 0.105 0.000 2.396 252 I HA 0.005 4.220 4.170 0.074 0.000 0.292 252 I C 1.459 177.623 176.117 0.078 0.000 0.999 252 I CA -0.249 61.105 61.300 0.090 0.000 1.310 252 I CB 1.694 39.751 38.000 0.095 0.000 1.404 252 I HN -0.084 nan 8.210 nan 0.000 0.496 253 D N 3.528 123.972 120.400 0.074 0.000 2.092 253 D HA -0.230 4.454 4.640 0.074 0.000 0.193 253 D C 0.588 176.922 176.300 0.057 0.000 0.994 253 D CA 1.621 55.660 54.000 0.064 0.000 0.828 253 D CB 0.259 41.096 40.800 0.061 0.000 0.963 253 D HN 0.483 nan 8.370 nan 0.000 0.450 254 D N -0.387 120.056 120.400 0.072 0.000 2.432 254 D HA 0.523 5.207 4.640 0.074 0.000 0.265 254 D C -1.434 174.928 176.300 0.104 0.000 1.160 254 D CA -0.408 53.639 54.000 0.078 0.000 0.911 254 D CB 0.641 41.493 40.800 0.086 0.000 1.052 254 D HN 0.218 nan 8.370 nan 0.000 0.508 255 A N 2.797 125.660 122.820 0.072 0.000 2.430 255 A HA 0.938 5.303 4.320 0.074 0.000 0.300 255 A C -0.490 177.125 177.584 0.052 0.000 1.124 255 A CA -0.834 51.251 52.037 0.079 0.000 0.766 255 A CB 1.863 20.901 19.000 0.064 0.000 1.328 255 A HN 0.448 nan 8.150 nan 0.000 0.424 256 R N 0.362 120.911 120.500 0.082 0.000 2.808 256 R HA 0.789 5.174 4.340 0.074 0.000 0.272 256 R C -2.342 174.048 176.300 0.151 0.000 0.995 256 R CA -0.718 55.429 56.100 0.078 0.000 0.917 256 R CB 1.115 31.449 30.300 0.058 0.000 1.217 256 R HN 0.859 nan 8.270 nan 0.000 0.471 257 L N 0.790 122.080 121.223 0.111 0.000 2.385 257 L HA 0.515 4.899 4.340 0.074 0.000 0.273 257 L C -1.573 175.371 176.870 0.123 0.000 0.990 257 L CA -0.476 54.424 54.840 0.100 0.000 0.821 257 L CB 1.759 43.827 42.059 0.016 0.000 1.279 257 L HN 0.858 nan 8.230 nan 0.000 0.412 258 H N 3.273 122.338 119.070 -0.008 0.000 2.658 258 H HA 0.748 5.350 4.556 0.078 0.000 0.337 258 H C -1.560 173.602 175.328 -0.277 0.000 1.009 258 H CA -0.524 55.447 56.048 -0.129 0.000 1.231 258 H CB 1.661 31.376 29.762 -0.078 0.000 1.508 258 H HN 0.451 nan 8.280 nan 0.000 0.517 259 V N 6.448 126.080 119.914 -0.470 0.000 2.409 259 V HA 0.270 4.434 4.120 0.074 0.000 0.291 259 V C -0.596 175.258 176.094 -0.400 0.000 1.020 259 V CA -0.683 61.452 62.300 -0.276 0.000 0.848 259 V CB 0.716 32.466 31.823 -0.122 0.000 0.990 259 V HN 0.600 nan 8.190 nan 0.000 0.430 260 F N 2.787 122.683 119.950 -0.091 0.000 2.410 260 F HA 0.479 5.051 4.527 0.075 0.000 0.348 260 F C 1.153 176.805 175.800 -0.246 0.000 1.106 260 F CA -0.231 57.622 58.000 -0.245 0.000 1.163 260 F CB 1.402 40.096 39.000 -0.511 0.000 1.129 260 F HN 0.580 nan 8.300 nan 0.000 0.516 261 S N 1.980 117.649 115.700 -0.050 0.000 2.614 261 S HA 0.333 4.847 4.470 0.074 0.000 0.265 261 S C -0.147 174.371 174.600 -0.136 0.000 1.303 261 S CA -0.962 57.184 58.200 -0.090 0.000 1.000 261 S CB 0.603 63.764 63.200 -0.065 0.000 0.935 261 S HN 0.692 nan 8.310 nan 0.000 0.551 262 K N -1.244 118.928 120.400 -0.381 0.000 3.419 262 K HA -0.174 4.190 4.320 0.074 0.000 0.272 262 K C -0.692 175.750 176.600 -0.263 0.000 0.973 262 K CA 0.554 56.334 56.287 -0.845 0.000 0.749 262 K CB -2.213 30.051 32.500 -0.393 0.000 1.403 262 K HN 0.703 nan 8.250 nan 0.000 0.456 263 C N -0.192 119.010 119.300 -0.162 0.000 2.752 263 C HA 0.609 5.113 4.460 0.074 0.000 0.360 263 C C 1.241 176.313 174.990 0.137 0.000 1.081 263 C CA 0.006 59.084 59.018 0.101 0.000 1.272 263 C CB 0.917 28.654 27.740 -0.006 0.000 1.754 263 C HN 0.699 nan 8.230 nan 0.000 0.483 264 G N 2.139 111.040 108.800 0.169 0.000 2.735 264 G HA2 0.195 4.199 3.960 0.074 0.000 0.192 264 G HA3 0.195 4.199 3.960 0.074 0.000 0.192 264 G C 0.463 175.379 174.900 0.026 0.000 1.547 264 G CA 0.047 45.227 45.100 0.134 0.000 1.080 264 G HN 0.920 nan 8.290 nan 0.000 0.569 265 H N -1.157 117.726 119.070 -0.311 0.000 2.550 265 H HA 0.128 4.729 4.556 0.075 0.000 0.304 265 H C -0.637 174.309 175.328 -0.637 0.000 1.086 265 H CA -0.579 55.210 56.048 -0.432 0.000 1.089 265 H CB 0.211 29.731 29.762 -0.404 0.000 1.528 265 H HN 0.305 nan 8.280 nan 0.000 0.539 266 W N 1.038 121.839 121.300 -0.832 0.000 1.290 266 W HA 0.401 5.104 4.660 0.071 0.000 0.304 266 W C 0.280 176.539 176.519 -0.434 0.000 0.858 266 W CA -0.730 56.181 57.345 -0.724 0.000 1.894 266 W CB -0.434 28.530 29.460 -0.826 0.000 1.934 266 W HN 0.223 nan 8.180 nan 0.000 0.472 267 A N 0.834 123.490 122.820 -0.273 0.000 1.940 267 A HA -0.260 4.104 4.320 0.074 0.000 0.219 267 A C 2.078 179.321 177.584 -0.568 0.000 1.176 267 A CA 2.231 54.055 52.037 -0.356 0.000 0.631 267 A CB -0.311 18.554 19.000 -0.226 0.000 0.814 267 A HN 0.506 nan 8.150 nan 0.000 0.446 268 Q N -2.126 117.225 119.800 -0.748 0.000 2.291 268 Q HA -0.195 4.189 4.340 0.074 0.000 0.205 268 Q C 1.809 177.403 176.000 -0.676 0.000 0.970 268 Q CA 1.573 56.739 55.803 -1.063 0.000 0.876 268 Q CB -0.414 27.550 28.738 -1.291 0.000 0.935 268 Q HN 0.842 nan 8.270 nan 0.000 0.455 269 W N 1.576 122.257 121.300 -1.032 0.000 2.630 269 W HA 0.141 4.844 4.660 0.072 0.000 0.275 269 W C 2.106 178.138 176.519 -0.811 0.000 1.192 269 W CA 0.866 57.503 57.345 -1.181 0.000 1.410 269 W CB 0.498 28.542 29.460 -2.360 0.000 1.075 269 W HN 0.235 nan 8.180 nan 0.000 0.581 270 E N -1.256 118.692 120.200 -0.421 0.000 2.152 270 E HA -0.165 4.229 4.350 0.074 0.000 0.192 270 E C 0.675 176.956 176.600 -0.532 0.000 0.983 270 E CA 1.115 57.299 56.400 -0.359 0.000 0.818 270 E CB -0.171 29.495 29.700 -0.056 0.000 0.758 270 E HN 0.216 nan 8.360 nan 0.000 0.467 271 H N -1.072 117.696 119.070 -0.503 0.000 2.591 271 H HA 0.325 4.927 4.556 0.077 0.000 0.241 271 H C 0.614 175.720 175.328 -0.370 0.000 1.292 271 H CA 0.268 56.030 56.048 -0.477 0.000 1.022 271 H CB 1.129 30.423 29.762 -0.780 0.000 1.875 271 H HN 0.207 nan 8.280 nan 0.000 0.570 272 A N 0.721 123.356 122.820 -0.309 0.000 1.892 272 A HA -0.208 4.156 4.320 0.074 0.000 0.218 272 A C 1.917 179.491 177.584 -0.016 0.000 1.188 272 A CA 1.779 53.702 52.037 -0.191 0.000 0.631 272 A CB -0.014 18.782 19.000 -0.339 0.000 0.822 272 A HN 0.310 nan 8.150 nan 0.000 0.447 273 D N -0.326 120.036 120.400 -0.065 0.000 2.097 273 D HA -0.137 4.547 4.640 0.074 0.000 0.195 273 D C 1.980 178.320 176.300 0.066 0.000 0.989 273 D CA 1.649 55.646 54.000 -0.005 0.000 0.827 273 D CB -0.487 40.292 40.800 -0.035 0.000 0.966 273 D HN 0.684 nan 8.370 nan 0.000 0.456 274 E N -0.115 120.153 120.200 0.113 0.000 2.051 274 E HA -0.155 4.239 4.350 0.074 0.000 0.192 274 E C 1.998 178.757 176.600 0.265 0.000 0.991 274 E CA 0.496 57.025 56.400 0.215 0.000 0.799 274 E CB -0.278 29.658 29.700 0.393 0.000 0.748 274 E HN 0.218 nan 8.360 nan 0.000 0.449 275 F N 2.592 122.619 119.950 0.128 0.000 2.065 275 F HA -0.269 4.301 4.527 0.071 0.000 0.298 275 F C 1.862 177.769 175.800 0.179 0.000 1.112 275 F CA 1.620 59.731 58.000 0.186 0.000 1.212 275 F CB -0.163 38.847 39.000 0.017 0.000 0.975 275 F HN -0.071 nan 8.300 nan 0.000 0.476 276 N N 0.578 119.421 118.700 0.238 0.000 2.069 276 N HA -0.167 4.617 4.740 0.074 0.000 0.191 276 N C 2.013 177.450 175.510 -0.122 0.000 1.031 276 N CA 1.512 54.622 53.050 0.101 0.000 0.852 276 N CB -0.537 38.044 38.487 0.156 0.000 1.018 276 N HN 0.372 nan 8.380 nan 0.000 0.423 277 R N 0.522 120.992 120.500 -0.049 0.000 2.081 277 R HA 0.015 4.399 4.340 0.074 0.000 0.235 277 R C 2.343 178.584 176.300 -0.098 0.000 1.131 277 R CA 0.730 56.787 56.100 -0.072 0.000 0.960 277 R CB -0.505 29.782 30.300 -0.023 0.000 0.856 277 R HN 0.235 nan 8.270 nan 0.000 0.436 278 L N 0.104 121.276 121.223 -0.084 0.000 2.046 278 L HA -0.164 4.220 4.340 0.074 0.000 0.208 278 L C 2.431 179.228 176.870 -0.120 0.000 1.077 278 L CA 1.022 55.792 54.840 -0.118 0.000 0.747 278 L CB -0.374 41.644 42.059 -0.069 0.000 0.896 278 L HN -0.001 nan 8.230 nan 0.000 0.432 279 V N -0.196 119.637 119.914 -0.135 0.000 2.379 279 V HA -0.237 3.928 4.120 0.074 0.000 0.245 279 V C 2.279 178.284 176.094 -0.149 0.000 1.044 279 V CA 1.549 63.805 62.300 -0.073 0.000 1.036 279 V CB -0.238 31.446 31.823 -0.232 0.000 0.664 279 V HN 0.289 nan 8.190 nan 0.000 0.453 280 I N 0.416 120.767 120.570 -0.366 0.000 2.208 280 I HA -0.287 3.927 4.170 0.074 0.000 0.245 280 I C 2.269 178.289 176.117 -0.161 0.000 1.097 280 I CA 2.095 63.173 61.300 -0.369 0.000 1.363 280 I CB -0.374 37.371 38.000 -0.426 0.000 1.051 280 I HN 0.348 nan 8.210 nan 0.000 0.413 281 D N 0.265 120.608 120.400 -0.095 0.000 2.144 281 D HA -0.246 4.438 4.640 0.074 0.000 0.199 281 D C 1.983 178.286 176.300 0.004 0.000 0.984 281 D CA 1.104 55.113 54.000 0.016 0.000 0.834 281 D CB -0.048 40.767 40.800 0.025 0.000 0.955 281 D HN 0.255 nan 8.370 nan 0.000 0.465 282 F N 0.720 120.537 119.950 -0.221 0.000 2.102 282 F HA -0.096 4.477 4.527 0.077 0.000 0.298 282 F C 1.806 177.482 175.800 -0.206 0.000 1.105 282 F CA 1.265 59.116 58.000 -0.250 0.000 1.239 282 F CB -0.324 38.467 39.000 -0.348 0.000 0.991 282 F HN -0.030 nan 8.300 nan 0.000 0.474 283 L N -0.186 120.876 121.223 -0.268 0.000 2.083 283 L HA -0.198 4.186 4.340 0.074 0.000 0.209 283 L C 2.643 179.326 176.870 -0.310 0.000 1.083 283 L CA 1.390 55.973 54.840 -0.428 0.000 0.752 283 L CB -0.595 41.188 42.059 -0.461 0.000 0.899 283 L HN 0.094 nan 8.230 nan 0.000 0.433 284 R N -1.148 119.184 120.500 -0.279 0.000 2.073 284 R HA -0.084 4.300 4.340 0.074 0.000 0.229 284 R C 1.763 177.733 176.300 -0.550 0.000 1.120 284 R CA 1.340 57.175 56.100 -0.442 0.000 0.967 284 R CB -0.081 29.795 30.300 -0.707 0.000 0.862 284 R HN 0.476 nan 8.270 nan 0.000 0.436 285 H N -1.324 117.647 119.070 -0.166 0.000 3.017 285 H HA 0.346 4.946 4.556 0.073 0.000 0.255 285 H C 0.349 175.564 175.328 -0.188 0.000 0.990 285 H CA 0.017 55.977 56.048 -0.146 0.000 1.205 285 H CB 0.642 30.337 29.762 -0.111 0.000 1.460 285 H HN 0.147 nan 8.280 nan 0.000 0.478 286 A N 0.000 122.683 122.820 -0.228 0.000 2.254 286 A HA 0.000 4.364 4.320 0.074 0.000 0.244 286 A CA 0.000 51.869 52.037 -0.279 0.000 0.836 286 A CB 0.000 18.613 19.000 -0.646 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486