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 2hml_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYNNKILVS ESGLSQKHLI HGDEELFQHE LKTIFARNWL FLTHDSLIPA DATA SEQUENCE PGDYVTAKMG IDEVIVSRQN DGSIRAFLNV CRHRGKTLVS VEAGNAKGFV DATA SEQUENCE CSYHGWGFGS NGELQSVPFE KDLYGESLNK KCLGLKEVAR VESFHGFIYG DATA SEQUENCE CFDQEAPPLM DYLGDAAWYL EPMFKHSGGL ELVGPPGKVV IKANWKAPAE DATA SEQUENCE NFVGDAYHVG WTHASSLRSG ESIFSSLAGN AALPPEGAGL QMTSKYGSGM DATA SEQUENCE GVLWDGYSGV HSADLVPELM AFGGAKQERL NKEIGDVRAR IYRSHLNCTV DATA SEQUENCE FPNNSMLTCS GVFKVWNPID ANTTEVWTYA IVEKDMPEDL KRRLADSVQR DATA SEQUENCE TVGPAGFWES DDNDNMETAS QNGKKYQSRD SDLLSNLGFG EDVYGDAVYP DATA SEQUENCE GVVGKSAIGE TSYRGFYRAY QAHVSSSNWA EFEHASSTWH TELTKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.871 176.300 -0.715 0.000 1.140 1 M CA 0.000 55.043 55.300 -0.429 0.000 0.988 1 M CB 0.000 32.354 32.600 -0.410 0.000 1.302 2 N N 3.470 121.886 118.700 -0.473 0.000 2.469 2 N HA 0.207 4.948 4.740 0.000 0.000 0.239 2 N C -0.448 174.848 175.510 -0.357 0.000 1.053 2 N CA 0.116 52.937 53.050 -0.381 0.000 0.937 2 N CB 0.348 38.726 38.487 -0.181 0.000 1.163 2 N HN 0.637 nan 8.380 nan 0.000 0.509 3 Y N 2.513 122.728 120.300 -0.142 0.000 2.509 3 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 3 Y C 1.684 177.551 175.900 -0.054 0.000 1.133 3 Y CA 0.581 58.590 58.100 -0.151 0.000 1.283 3 Y CB -0.250 37.981 38.460 -0.383 0.000 1.001 3 Y HN 0.574 nan 8.280 nan 0.000 0.555 4 N N -0.204 118.537 118.700 0.069 0.000 2.188 4 N HA -0.148 4.592 4.740 0.000 0.000 0.184 4 N C 1.233 176.758 175.510 0.024 0.000 1.018 4 N CA 1.282 54.362 53.050 0.051 0.000 0.858 4 N CB -0.027 38.477 38.487 0.029 0.000 0.989 4 N HN 0.259 nan 8.380 nan 0.000 0.426 5 N N 0.244 118.942 118.700 -0.004 0.000 2.545 5 N HA -0.003 4.738 4.740 0.000 0.000 0.190 5 N C 0.102 175.606 175.510 -0.010 0.000 1.043 5 N CA 0.302 53.345 53.050 -0.013 0.000 0.879 5 N CB -0.029 38.440 38.487 -0.031 0.000 1.210 5 N HN 0.014 nan 8.380 nan 0.000 0.437 6 K N 1.981 122.369 120.400 -0.020 0.000 2.472 6 K HA 0.075 4.395 4.320 0.000 0.000 0.280 6 K C -0.410 176.207 176.600 0.027 0.000 1.028 6 K CA 0.295 56.577 56.287 -0.008 0.000 1.045 6 K CB -0.117 32.372 32.500 -0.019 0.000 0.902 6 K HN 0.095 nan 8.250 nan 0.000 0.478 7 I N 7.823 128.402 120.570 0.015 0.000 2.278 7 I HA 0.001 4.171 4.170 0.000 0.000 0.296 7 I C 0.809 176.945 176.117 0.032 0.000 1.121 7 I CA -0.105 61.207 61.300 0.021 0.000 1.267 7 I CB 0.198 38.199 38.000 0.000 0.000 1.447 7 I HN 0.623 nan 8.210 nan 0.000 0.509 8 L N 5.801 127.066 121.223 0.071 0.000 2.270 8 L HA 0.132 4.472 4.340 0.000 0.000 0.210 8 L C 0.354 177.260 176.870 0.060 0.000 1.104 8 L CA 0.656 55.551 54.840 0.091 0.000 0.804 8 L CB 0.083 42.254 42.059 0.187 0.000 0.937 8 L HN 0.317 nan 8.230 nan 0.000 0.450 9 V N -0.337 119.622 119.914 0.074 0.000 2.531 9 V HA 0.263 4.383 4.120 0.000 0.000 0.301 9 V C 0.127 176.231 176.094 0.016 0.000 1.034 9 V CA -0.842 61.486 62.300 0.047 0.000 0.865 9 V CB 1.809 33.722 31.823 0.151 0.000 0.995 9 V HN 0.234 nan 8.190 nan 0.000 0.424 10 S N 2.663 118.347 115.700 -0.027 0.000 2.624 10 S HA 0.446 4.916 4.470 0.000 0.000 0.263 10 S C -0.000 174.572 174.600 -0.046 0.000 1.287 10 S CA -0.465 57.708 58.200 -0.045 0.000 0.990 10 S CB 0.993 64.147 63.200 -0.076 0.000 0.950 10 S HN 0.794 nan 8.310 nan 0.000 0.561 11 E N 0.358 120.524 120.200 -0.057 0.000 2.481 11 E HA 0.151 4.501 4.350 0.000 0.000 0.263 11 E C 0.305 176.849 176.600 -0.094 0.000 0.992 11 E CA 1.161 57.528 56.400 -0.056 0.000 0.938 11 E CB -0.167 29.503 29.700 -0.050 0.000 0.933 11 E HN 0.770 nan 8.360 nan 0.000 0.453 12 S N 2.214 117.884 115.700 -0.049 0.000 3.261 12 S HA -0.214 4.256 4.470 0.000 0.000 0.287 12 S C 1.012 175.587 174.600 -0.042 0.000 1.281 12 S CA 1.060 59.237 58.200 -0.039 0.000 1.053 12 S CB -2.114 61.003 63.200 -0.139 0.000 1.251 12 S HN 1.478 nan 8.310 nan 0.000 0.659 13 G N 0.045 108.840 108.800 -0.008 0.000 2.160 13 G HA2 -0.340 3.620 3.960 0.000 0.000 0.251 13 G HA3 -0.340 3.620 3.960 0.000 0.000 0.251 13 G C 0.483 175.371 174.900 -0.019 0.000 1.008 13 G CA 0.527 45.664 45.100 0.061 0.000 0.724 13 G HN 0.652 nan 8.290 nan 0.000 0.514 14 L N 0.109 121.244 121.223 -0.148 0.000 2.291 14 L HA 0.227 4.568 4.340 0.000 0.000 0.214 14 L C 1.575 178.352 176.870 -0.156 0.000 1.120 14 L CA 1.396 56.104 54.840 -0.221 0.000 0.799 14 L CB -0.163 41.683 42.059 -0.354 0.000 0.925 14 L HN 0.679 nan 8.230 nan 0.000 0.446 15 S N -1.817 113.804 115.700 -0.133 0.000 2.565 15 S HA 0.654 5.125 4.470 0.000 0.000 0.269 15 S C -1.179 173.320 174.600 -0.169 0.000 1.153 15 S CA -1.034 57.076 58.200 -0.150 0.000 0.835 15 S CB 2.343 65.463 63.200 -0.133 0.000 1.122 15 S HN -0.017 nan 8.310 nan 0.000 0.462 16 Q N 0.840 120.497 119.800 -0.238 0.000 2.372 16 Q HA 0.570 4.910 4.340 0.000 0.000 0.273 16 Q C -1.306 174.566 176.000 -0.214 0.000 1.078 16 Q CA -0.918 54.719 55.803 -0.276 0.000 0.806 16 Q CB 1.408 29.809 28.738 -0.561 0.000 1.332 16 Q HN 0.492 nan 8.270 nan 0.000 0.435 17 K N 1.383 121.702 120.400 -0.135 0.000 2.416 17 K HA -0.002 4.318 4.320 0.000 0.000 0.283 17 K C 0.515 177.061 176.600 -0.091 0.000 1.037 17 K CA 0.263 56.501 56.287 -0.081 0.000 0.995 17 K CB 0.178 32.661 32.500 -0.030 0.000 0.938 17 K HN 0.790 nan 8.250 nan 0.000 0.475 18 H N 2.115 121.085 119.070 -0.166 0.000 2.457 18 H HA -0.163 4.393 4.556 0.000 0.000 0.297 18 H C 1.713 176.957 175.328 -0.140 0.000 1.092 18 H CA 1.288 57.229 56.048 -0.179 0.000 1.309 18 H CB 0.324 30.025 29.762 -0.101 0.000 1.382 18 H HN 0.474 nan 8.280 nan 0.000 0.535 19 L N 0.537 121.782 121.223 0.036 0.000 2.261 19 L HA -0.142 4.198 4.340 0.000 0.000 0.216 19 L C 2.154 179.059 176.870 0.059 0.000 1.114 19 L CA 1.591 56.447 54.840 0.026 0.000 0.777 19 L CB -0.994 41.079 42.059 0.024 0.000 0.910 19 L HN 0.417 nan 8.230 nan 0.000 0.440 20 I N -2.952 117.618 120.570 -0.001 0.000 2.567 20 I HA -0.200 3.970 4.170 0.000 0.000 0.257 20 I C 1.883 178.055 176.117 0.092 0.000 1.184 20 I CA 1.332 62.655 61.300 0.038 0.000 1.451 20 I CB -0.911 37.059 38.000 -0.050 0.000 1.089 20 I HN 0.237 nan 8.210 nan 0.000 0.441 21 H N 1.050 120.167 119.070 0.078 0.000 2.548 21 H HA 0.303 4.860 4.556 0.000 0.000 0.265 21 H C 1.997 177.370 175.328 0.075 0.000 0.969 21 H CA 0.682 56.763 56.048 0.054 0.000 1.155 21 H CB 0.553 30.356 29.762 0.068 0.000 1.394 21 H HN 0.569 nan 8.280 nan 0.000 0.570 22 G N -1.035 107.877 108.800 0.186 0.000 2.801 22 G HA2 -0.073 3.888 3.960 0.000 0.000 0.213 22 G HA3 -0.073 3.888 3.960 0.000 0.000 0.213 22 G C 0.122 175.096 174.900 0.123 0.000 1.052 22 G CA -0.159 45.013 45.100 0.120 0.000 0.868 22 G HN 0.157 nan 8.290 nan 0.000 0.589 23 D N 1.166 121.663 120.400 0.160 0.000 2.325 23 D HA 0.127 4.767 4.640 0.000 0.000 0.251 23 D C 0.752 177.189 176.300 0.228 0.000 1.196 23 D CA -0.206 53.896 54.000 0.169 0.000 0.866 23 D CB 1.160 42.066 40.800 0.176 0.000 1.101 23 D HN 0.054 nan 8.370 nan 0.000 0.476 24 E N 3.195 123.503 120.200 0.181 0.000 2.152 24 E HA -0.136 4.214 4.350 0.000 0.000 0.192 24 E C 1.368 178.134 176.600 0.278 0.000 0.983 24 E CA 0.764 57.287 56.400 0.204 0.000 0.818 24 E CB 0.237 29.998 29.700 0.101 0.000 0.758 24 E HN 0.685 nan 8.360 nan 0.000 0.467 25 E N 0.610 120.953 120.200 0.239 0.000 2.106 25 E HA -0.158 4.192 4.350 0.000 0.000 0.192 25 E C 2.097 178.896 176.600 0.332 0.000 0.984 25 E CA 0.530 57.089 56.400 0.265 0.000 0.806 25 E CB -0.087 29.750 29.700 0.229 0.000 0.750 25 E HN 0.048 nan 8.360 nan 0.000 0.458 26 L N 0.532 121.961 121.223 0.342 0.000 2.093 26 L HA -0.108 4.233 4.340 0.000 0.000 0.208 26 L C 2.055 179.110 176.870 0.309 0.000 1.085 26 L CA 1.392 56.407 54.840 0.292 0.000 0.755 26 L CB -0.543 41.707 42.059 0.320 0.000 0.904 26 L HN 0.048 nan 8.230 nan 0.000 0.435 27 F N 0.106 120.204 119.950 0.247 0.000 2.091 27 F HA -0.295 4.233 4.527 0.000 0.000 0.299 27 F C 2.449 178.377 175.800 0.214 0.000 1.103 27 F CA 1.983 60.148 58.000 0.276 0.000 1.228 27 F CB -0.294 38.850 39.000 0.240 0.000 0.984 27 F HN 0.192 nan 8.300 nan 0.000 0.477 28 Q N -0.627 119.389 119.800 0.360 0.000 2.096 28 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 28 Q C 2.178 178.224 176.000 0.076 0.000 0.982 28 Q CA 2.088 58.012 55.803 0.202 0.000 0.850 28 Q CB -1.091 27.787 28.738 0.234 0.000 0.901 28 Q HN 0.633 nan 8.270 nan 0.000 0.422 29 H N 1.035 120.087 119.070 -0.030 0.000 2.421 29 H HA -0.053 4.503 4.556 0.000 0.000 0.298 29 H C 1.661 176.876 175.328 -0.189 0.000 1.087 29 H CA 1.670 57.608 56.048 -0.183 0.000 1.330 29 H CB 0.264 29.695 29.762 -0.551 0.000 1.388 29 H HN 0.309 nan 8.280 nan 0.000 0.526 30 E N 0.028 120.147 120.200 -0.136 0.000 2.110 30 E HA -0.138 4.212 4.350 0.000 0.000 0.193 30 E C 2.276 178.815 176.600 -0.102 0.000 0.988 30 E CA 1.012 57.339 56.400 -0.121 0.000 0.804 30 E CB -0.017 29.773 29.700 0.149 0.000 0.745 30 E HN 0.491 nan 8.360 nan 0.000 0.458 31 L N 1.034 122.181 121.223 -0.127 0.000 2.043 31 L HA -0.260 4.080 4.340 0.000 0.000 0.212 31 L C 2.640 179.443 176.870 -0.112 0.000 1.075 31 L CA 1.494 56.280 54.840 -0.089 0.000 0.752 31 L CB -0.462 41.505 42.059 -0.154 0.000 0.891 31 L HN 0.082 nan 8.230 nan 0.000 0.432 32 K N 0.015 120.300 120.400 -0.191 0.000 2.007 32 K HA -0.139 4.181 4.320 0.000 0.000 0.206 32 K C 2.066 178.486 176.600 -0.300 0.000 1.047 32 K CA 1.863 58.014 56.287 -0.227 0.000 0.937 32 K CB -0.022 32.343 32.500 -0.225 0.000 0.718 32 K HN 0.366 nan 8.250 nan 0.000 0.438 33 T N -1.299 112.990 114.554 -0.441 0.000 3.067 33 T HA 0.116 4.466 4.350 0.000 0.000 0.257 33 T C 1.725 176.152 174.700 -0.455 0.000 1.105 33 T CA 0.111 61.942 62.100 -0.448 0.000 1.104 33 T CB 0.174 68.705 68.868 -0.562 0.000 0.925 33 T HN 0.047 nan 8.240 nan 0.000 0.498 34 I N -0.624 119.676 120.570 -0.450 0.000 3.393 34 I HA 0.316 4.486 4.170 0.000 0.000 0.250 34 I C 1.843 177.587 176.117 -0.621 0.000 1.122 34 I CA 0.265 61.204 61.300 -0.602 0.000 1.484 34 I CB -1.051 36.516 38.000 -0.722 0.000 1.468 34 I HN 0.123 nan 8.210 nan 0.000 0.461 35 F N 1.804 121.562 119.950 -0.320 0.000 2.293 35 F HA 0.078 4.605 4.527 0.000 0.000 0.297 35 F C 2.509 178.225 175.800 -0.141 0.000 1.089 35 F CA 1.156 58.994 58.000 -0.271 0.000 1.377 35 F CB -0.686 38.126 39.000 -0.315 0.000 1.051 35 F HN 0.021 nan 8.300 nan 0.000 0.511 36 A N -0.548 122.274 122.820 0.004 0.000 2.208 36 A HA 0.015 4.335 4.320 0.000 0.000 0.209 36 A C 2.165 179.736 177.584 -0.021 0.000 1.161 36 A CA 0.704 52.765 52.037 0.040 0.000 0.782 36 A CB -0.510 18.437 19.000 -0.088 0.000 0.816 36 A HN 0.348 nan 8.150 nan 0.000 0.477 37 R N -0.854 119.552 120.500 -0.157 0.000 2.250 37 R HA 0.132 4.472 4.340 0.000 0.000 0.194 37 R C -0.055 176.179 176.300 -0.111 0.000 0.927 37 R CA 0.091 56.070 56.100 -0.202 0.000 1.052 37 R CB 0.148 30.150 30.300 -0.496 0.000 1.055 37 R HN 0.436 nan 8.270 nan 0.000 0.537 38 N N -0.692 117.892 118.700 -0.192 0.000 2.518 38 N HA 0.099 4.839 4.740 0.000 0.000 0.284 38 N C -1.332 174.014 175.510 -0.274 0.000 1.230 38 N CA -0.440 52.548 53.050 -0.105 0.000 0.941 38 N CB 0.569 39.065 38.487 0.015 0.000 1.219 38 N HN -0.008 nan 8.380 nan 0.000 0.560 39 W N 1.190 122.243 121.300 -0.412 0.000 2.287 39 W HA 0.426 5.086 4.660 0.000 0.000 0.313 39 W C -0.091 176.404 176.519 -0.040 0.000 1.267 39 W CA -0.352 56.771 57.345 -0.369 0.000 1.201 39 W CB 0.394 29.406 29.460 -0.748 0.000 1.196 39 W HN 0.073 nan 8.180 nan 0.000 0.536 40 L N 4.355 125.743 121.223 0.275 0.000 2.365 40 L HA 0.449 4.789 4.340 0.000 0.000 0.273 40 L C -0.405 176.608 176.870 0.238 0.000 1.000 40 L CA -1.341 53.636 54.840 0.229 0.000 0.819 40 L CB 1.262 43.340 42.059 0.032 0.000 1.284 40 L HN 0.217 nan 8.230 nan 0.000 0.418 41 F N 2.348 122.309 119.950 0.019 0.000 2.484 41 F HA 0.257 4.784 4.527 0.000 0.000 0.360 41 F C 0.369 176.041 175.800 -0.213 0.000 1.101 41 F CA 0.141 57.933 58.000 -0.346 0.000 1.251 41 F CB 0.600 39.437 39.000 -0.272 0.000 1.132 41 F HN 0.351 nan 8.300 nan 0.000 0.570 42 L N 2.634 123.070 121.223 -1.311 0.000 2.590 42 L HA 0.290 4.630 4.340 0.000 0.000 0.181 42 L C 0.677 176.994 176.870 -0.922 0.000 1.134 42 L CA 0.490 54.843 54.840 -0.813 0.000 0.850 42 L CB 0.099 41.867 42.059 -0.484 0.000 1.172 42 L HN 0.692 nan 8.230 nan 0.000 0.498 43 T N -2.882 110.960 114.554 -1.187 0.000 2.658 43 T HA 0.259 4.609 4.350 0.000 0.000 0.306 43 T C -2.000 172.501 174.700 -0.332 0.000 1.544 43 T CA -0.517 61.254 62.100 -0.549 0.000 0.991 43 T CB 1.224 69.971 68.868 -0.201 0.000 1.774 43 T HN 0.165 nan 8.240 nan 0.000 0.479 44 H N 0.610 119.531 119.070 -0.248 0.000 2.679 44 H HA 0.371 4.928 4.556 0.000 0.000 0.367 44 H C 0.258 175.453 175.328 -0.222 0.000 1.162 44 H CA -0.425 55.438 56.048 -0.309 0.000 1.181 44 H CB 2.244 31.701 29.762 -0.509 0.000 1.693 44 H HN 0.681 nan 8.280 nan 0.000 0.538 45 D N 1.623 121.761 120.400 -0.437 0.000 2.191 45 D HA -0.208 4.432 4.640 0.000 0.000 0.195 45 D C 1.909 178.213 176.300 0.007 0.000 1.003 45 D CA 2.154 56.042 54.000 -0.185 0.000 0.867 45 D CB -0.100 40.554 40.800 -0.242 0.000 0.926 45 D HN 0.610 nan 8.370 nan 0.000 0.450 46 S N -0.379 115.452 115.700 0.218 0.000 2.474 46 S HA -0.054 4.416 4.470 0.000 0.000 0.235 46 S C 2.081 176.685 174.600 0.006 0.000 0.997 46 S CA 0.434 58.678 58.200 0.072 0.000 0.949 46 S CB -0.325 62.855 63.200 -0.034 0.000 0.766 46 S HN 0.286 nan 8.310 nan 0.000 0.517 47 L N 0.658 121.887 121.223 0.010 0.000 2.416 47 L HA 0.415 4.755 4.340 0.000 0.000 0.216 47 L C 0.955 177.818 176.870 -0.012 0.000 1.098 47 L CA 0.462 55.301 54.840 -0.002 0.000 0.840 47 L CB -0.163 41.908 42.059 0.020 0.000 0.981 47 L HN 0.453 nan 8.230 nan 0.000 0.462 48 I N -3.881 116.682 120.570 -0.013 0.000 2.956 48 I HA 0.268 4.438 4.170 0.000 0.000 0.311 48 I C -2.058 174.056 176.117 -0.005 0.000 1.436 48 I CA -1.458 59.839 61.300 -0.005 0.000 0.872 48 I CB 0.766 38.773 38.000 0.012 0.000 2.099 48 I HN -0.201 nan 8.210 nan 0.000 0.624 49 P HA 0.045 nan 4.420 nan 0.000 0.220 49 P C 0.763 178.062 177.300 -0.001 0.000 1.152 49 P CA 1.037 64.132 63.100 -0.008 0.000 0.812 49 P CB 0.458 32.153 31.700 -0.009 0.000 0.792 50 A N 0.178 123.002 122.820 0.006 0.000 2.320 50 A HA 0.641 4.962 4.320 0.000 0.000 0.334 50 A C -2.675 174.925 177.584 0.027 0.000 1.147 50 A CA -2.291 49.753 52.037 0.012 0.000 0.820 50 A CB -0.008 18.997 19.000 0.008 0.000 1.218 50 A HN -0.115 nan 8.150 nan 0.000 0.482 51 P HA 0.212 nan 4.420 nan 0.000 0.262 51 P C 1.056 178.386 177.300 0.052 0.000 1.182 51 P CA 2.290 65.413 63.100 0.038 0.000 0.761 51 P CB 0.572 32.287 31.700 0.024 0.000 0.795 52 G N 2.191 111.039 108.800 0.080 0.000 2.241 52 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 52 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 52 G C -0.014 175.008 174.900 0.203 0.000 0.998 52 G CA -0.267 44.900 45.100 0.112 0.000 0.621 52 G HN 0.497 nan 8.290 nan 0.000 0.519 53 D N 0.639 121.124 120.400 0.141 0.000 2.424 53 D HA 0.535 5.175 4.640 0.000 0.000 0.244 53 D C 0.388 176.820 176.300 0.219 0.000 1.134 53 D CA 0.811 54.878 54.000 0.112 0.000 0.881 53 D CB 0.404 41.224 40.800 0.035 0.000 1.191 53 D HN 0.677 nan 8.370 nan 0.000 0.445 54 Y N -0.810 119.561 120.300 0.118 0.000 2.588 54 Y HA 0.646 5.196 4.550 0.000 0.000 0.343 54 Y C -1.013 174.944 175.900 0.095 0.000 1.065 54 Y CA -1.306 56.877 58.100 0.138 0.000 1.038 54 Y CB 0.850 39.465 38.460 0.259 0.000 1.297 54 Y HN 0.186 nan 8.280 nan 0.000 0.467 55 V N -1.245 118.774 119.914 0.175 0.000 3.130 55 V HA 0.893 5.013 4.120 0.000 0.000 0.310 55 V C -0.361 175.854 176.094 0.202 0.000 1.158 55 V CA -0.527 61.842 62.300 0.115 0.000 1.029 55 V CB 1.382 33.254 31.823 0.081 0.000 1.057 55 V HN 1.203 nan 8.190 nan 0.000 0.436 56 T N -0.250 114.413 114.554 0.182 0.000 2.907 56 T HA 0.925 5.275 4.350 0.000 0.000 0.284 56 T C -0.127 174.721 174.700 0.247 0.000 1.004 56 T CA 0.013 62.215 62.100 0.170 0.000 1.063 56 T CB 1.484 70.441 68.868 0.148 0.000 0.992 56 T HN 2.073 nan 8.240 nan 0.000 0.483 57 A N 1.909 124.841 122.820 0.186 0.000 2.556 57 A HA 0.758 5.078 4.320 0.000 0.000 0.294 57 A C -0.884 176.710 177.584 0.017 0.000 1.091 57 A CA -1.130 51.005 52.037 0.164 0.000 0.704 57 A CB 1.401 20.406 19.000 0.008 0.000 1.300 57 A HN 0.672 nan 8.150 nan 0.000 0.406 58 K N 0.684 120.974 120.400 -0.183 0.000 2.118 58 K HA 0.600 4.920 4.320 0.000 0.000 0.267 58 K C -0.905 175.577 176.600 -0.196 0.000 0.991 58 K CA 0.032 56.208 56.287 -0.185 0.000 0.916 58 K CB 1.215 33.544 32.500 -0.285 0.000 1.041 58 K HN 0.733 nan 8.250 nan 0.000 0.455 59 M N 1.768 121.309 119.600 -0.099 0.000 2.035 59 M HA 0.209 4.689 4.480 0.000 0.000 0.286 59 M C 0.534 176.817 176.300 -0.028 0.000 0.907 59 M CA -0.169 55.098 55.300 -0.055 0.000 0.935 59 M CB 1.573 34.148 32.600 -0.041 0.000 1.557 59 M HN 0.949 nan 8.290 nan 0.000 0.426 60 G N 2.857 111.524 108.800 -0.222 0.000 2.583 60 G HA2 -0.315 3.645 3.960 0.000 0.000 0.292 60 G HA3 -0.315 3.645 3.960 0.000 0.000 0.292 60 G C 0.406 175.081 174.900 -0.376 0.000 1.203 60 G CA 0.590 45.357 45.100 -0.555 0.000 0.987 60 G HN 0.911 nan 8.290 nan 0.000 0.554 61 I N -1.089 119.328 120.570 -0.255 0.000 3.728 61 I HA 0.328 4.498 4.170 0.000 0.000 0.307 61 I C 0.026 176.107 176.117 -0.060 0.000 1.276 61 I CA 0.225 61.458 61.300 -0.112 0.000 1.285 61 I CB -0.163 37.821 38.000 -0.027 0.000 1.038 61 I HN 0.187 nan 8.210 nan 0.000 0.445 62 D N 3.122 123.491 120.400 -0.051 0.000 2.313 62 D HA 0.159 4.799 4.640 0.000 0.000 0.247 62 D C -0.501 175.814 176.300 0.024 0.000 1.094 62 D CA 0.124 54.121 54.000 -0.005 0.000 0.925 62 D CB 1.792 42.603 40.800 0.017 0.000 1.188 62 D HN 0.326 nan 8.370 nan 0.000 0.430 63 E N 0.732 120.951 120.200 0.032 0.000 2.179 63 E HA 0.416 4.766 4.350 0.000 0.000 0.275 63 E C -1.012 175.615 176.600 0.045 0.000 0.945 63 E CA -0.828 55.595 56.400 0.039 0.000 0.792 63 E CB 1.508 31.232 29.700 0.041 0.000 1.125 63 E HN 0.250 nan 8.360 nan 0.000 0.397 64 V N 1.576 121.510 119.914 0.034 0.000 2.864 64 V HA 0.599 4.719 4.120 0.000 0.000 0.314 64 V C -0.292 175.804 176.094 0.002 0.000 1.073 64 V CA -0.968 61.343 62.300 0.017 0.000 0.956 64 V CB 1.488 33.297 31.823 -0.024 0.000 1.023 64 V HN 0.609 nan 8.190 nan 0.000 0.435 65 I N 2.838 123.399 120.570 -0.016 0.000 2.353 65 I HA 0.520 4.691 4.170 0.000 0.000 0.293 65 I C -0.540 175.608 176.117 0.052 0.000 0.992 65 I CA -0.656 60.626 61.300 -0.030 0.000 1.268 65 I CB 1.761 39.611 38.000 -0.250 0.000 1.387 65 I HN 0.452 nan 8.210 nan 0.000 0.478 66 V N 5.052 125.019 119.914 0.088 0.000 2.378 66 V HA 0.407 4.527 4.120 0.000 0.000 0.288 66 V C -0.127 176.065 176.094 0.163 0.000 1.016 66 V CA -0.382 61.955 62.300 0.061 0.000 0.840 66 V CB 1.361 33.175 31.823 -0.015 0.000 0.994 66 V HN 0.770 nan 8.190 nan 0.000 0.431 67 S N 4.203 120.015 115.700 0.186 0.000 2.532 67 S HA 0.641 5.112 4.470 0.000 0.000 0.299 67 S C -0.450 174.254 174.600 0.172 0.000 1.105 67 S CA -0.832 57.528 58.200 0.267 0.000 1.018 67 S CB 1.339 64.772 63.200 0.387 0.000 1.021 67 S HN 0.759 nan 8.310 nan 0.000 0.483 68 R N 3.413 124.000 120.500 0.145 0.000 2.370 68 R HA 0.265 4.605 4.340 0.000 0.000 0.309 68 R C 0.083 176.442 176.300 0.098 0.000 1.059 68 R CA 0.143 56.297 56.100 0.090 0.000 0.981 68 R CB 0.220 30.558 30.300 0.064 0.000 0.972 68 R HN 0.591 nan 8.270 nan 0.000 0.437 69 Q N 2.874 122.723 119.800 0.081 0.000 2.317 69 Q HA 0.115 4.455 4.340 0.000 0.000 0.229 69 Q C 0.505 176.534 176.000 0.048 0.000 0.984 69 Q CA -0.435 55.413 55.803 0.076 0.000 0.911 69 Q CB 0.589 29.373 28.738 0.076 0.000 1.217 69 Q HN 0.581 nan 8.270 nan 0.000 0.501 70 N N 1.451 120.174 118.700 0.039 0.000 2.205 70 N HA -0.167 4.574 4.740 0.000 0.000 0.186 70 N C 0.756 176.277 175.510 0.019 0.000 1.015 70 N CA 1.393 54.457 53.050 0.024 0.000 0.862 70 N CB -0.068 38.428 38.487 0.016 0.000 0.986 70 N HN 0.583 nan 8.380 nan 0.000 0.429 71 D N -1.269 119.144 120.400 0.021 0.000 2.336 71 D HA 0.116 4.756 4.640 0.000 0.000 0.229 71 D C 1.222 177.529 176.300 0.012 0.000 1.061 71 D CA 0.617 54.626 54.000 0.015 0.000 0.875 71 D CB -0.351 40.459 40.800 0.016 0.000 0.904 71 D HN 0.240 nan 8.370 nan 0.000 0.525 72 G N 0.057 108.865 108.800 0.014 0.000 2.225 72 G HA2 -0.307 3.654 3.960 0.000 0.000 0.254 72 G HA3 -0.307 3.654 3.960 0.000 0.000 0.254 72 G C 0.519 175.421 174.900 0.004 0.000 0.988 72 G CA 0.497 45.601 45.100 0.007 0.000 0.625 72 G HN 0.845 nan 8.290 nan 0.000 0.527 73 S N -0.233 115.473 115.700 0.010 0.000 2.634 73 S HA 0.733 5.203 4.470 0.000 0.000 0.261 73 S C 0.213 174.820 174.600 0.011 0.000 1.271 73 S CA -0.316 57.887 58.200 0.005 0.000 0.985 73 S CB 1.561 64.767 63.200 0.010 0.000 0.968 73 S HN 0.681 nan 8.310 nan 0.000 0.568 74 I N 0.919 121.487 120.570 -0.004 0.000 2.465 74 I HA 0.497 4.668 4.170 0.000 0.000 0.291 74 I C 0.136 176.232 176.117 -0.035 0.000 1.014 74 I CA -0.665 60.631 61.300 -0.007 0.000 1.093 74 I CB 1.848 39.827 38.000 -0.034 0.000 1.267 74 I HN 0.606 nan 8.210 nan 0.000 0.431 75 R N 3.995 124.476 120.500 -0.032 0.000 2.803 75 R HA 0.894 5.235 4.340 0.000 0.000 0.276 75 R C -1.084 175.015 176.300 -0.335 0.000 0.978 75 R CA -0.872 55.108 56.100 -0.200 0.000 0.939 75 R CB 2.388 32.600 30.300 -0.146 0.000 1.179 75 R HN 0.693 nan 8.270 nan 0.000 0.472 76 A N 2.094 124.526 122.820 -0.648 0.000 2.414 76 A HA 0.824 5.144 4.320 0.000 0.000 0.306 76 A C -1.432 175.665 177.584 -0.812 0.000 1.054 76 A CA -0.553 51.174 52.037 -0.516 0.000 0.724 76 A CB 0.875 19.692 19.000 -0.304 0.000 1.267 76 A HN 0.536 nan 8.150 nan 0.000 0.418 77 F N 0.685 120.610 119.950 -0.042 0.000 2.588 77 F HA 0.475 5.002 4.527 0.000 0.000 0.310 77 F C 0.074 175.848 175.800 -0.044 0.000 1.082 77 F CA -0.741 57.238 58.000 -0.036 0.000 0.929 77 F CB 1.684 40.647 39.000 -0.062 0.000 1.254 77 F HN 0.431 nan 8.300 nan 0.000 0.455 78 L N 2.200 123.524 121.223 0.168 0.000 2.525 78 L HA 0.014 4.354 4.340 0.000 0.000 0.278 78 L C 0.682 177.549 176.870 -0.005 0.000 1.218 78 L CA -0.005 54.884 54.840 0.082 0.000 0.878 78 L CB 0.198 42.287 42.059 0.051 0.000 1.127 78 L HN 0.588 nan 8.230 nan 0.000 0.492 79 N N 3.287 121.968 118.700 -0.031 0.000 3.243 79 N HA 0.167 4.907 4.740 0.000 0.000 0.310 79 N C -1.299 174.161 175.510 -0.083 0.000 1.313 79 N CA 0.018 53.014 53.050 -0.091 0.000 1.204 79 N CB -0.132 38.316 38.487 -0.065 0.000 1.483 79 N HN 0.267 nan 8.380 nan 0.000 0.553 80 V N 1.012 120.861 119.914 -0.108 0.000 2.612 80 V HA 0.197 4.317 4.120 0.000 0.000 0.301 80 V C 0.038 176.052 176.094 -0.134 0.000 1.059 80 V CA -1.405 60.845 62.300 -0.084 0.000 0.886 80 V CB 1.266 33.057 31.823 -0.053 0.000 1.007 80 V HN 0.313 nan 8.190 nan 0.000 0.426 81 C N 5.715 124.969 119.300 -0.076 0.000 2.642 81 C HA 0.196 4.656 4.460 0.000 0.000 0.420 81 C C 2.032 177.035 174.990 0.021 0.000 1.349 81 C CA -0.183 58.820 59.018 -0.026 0.000 1.821 81 C CB -0.016 27.802 27.740 0.130 0.000 2.637 81 C HN 0.923 nan 8.230 nan 0.000 0.605 82 R N 2.296 122.889 120.500 0.155 0.000 2.316 82 R HA -0.020 4.320 4.340 0.000 0.000 0.202 82 R C 1.715 178.091 176.300 0.127 0.000 1.029 82 R CA 0.771 56.997 56.100 0.210 0.000 1.018 82 R CB -0.764 29.787 30.300 0.418 0.000 0.888 82 R HN 0.887 nan 8.270 nan 0.000 0.471 83 H N 0.668 119.566 119.070 -0.287 0.000 2.347 83 H HA 0.124 4.681 4.556 0.000 0.000 0.321 83 H C 0.486 175.624 175.328 -0.317 0.000 1.075 83 H CA 0.441 56.085 56.048 -0.673 0.000 1.454 83 H CB 0.585 29.425 29.762 -1.535 0.000 1.477 83 H HN -0.117 nan 8.280 nan 0.000 0.571 84 R N 0.032 120.223 120.500 -0.516 0.000 2.586 84 R HA 0.168 4.508 4.340 0.000 0.000 0.336 84 R C 0.594 176.843 176.300 -0.086 0.000 1.060 84 R CA 0.501 56.391 56.100 -0.350 0.000 1.079 84 R CB 1.103 31.141 30.300 -0.438 0.000 1.317 84 R HN 0.771 nan 8.270 nan 0.000 0.568 85 G N 1.611 110.385 108.800 -0.044 0.000 2.136 85 G HA2 -0.284 3.677 3.960 0.000 0.000 0.242 85 G HA3 -0.284 3.677 3.960 0.000 0.000 0.242 85 G C 0.198 175.112 174.900 0.023 0.000 0.989 85 G CA 0.009 45.103 45.100 -0.009 0.000 0.682 85 G HN 0.227 nan 8.290 nan 0.000 0.522 86 K N 0.861 121.304 120.400 0.071 0.000 2.355 86 K HA 0.325 4.645 4.320 0.000 0.000 0.270 86 K C 0.384 177.004 176.600 0.034 0.000 1.003 86 K CA 0.172 56.503 56.287 0.074 0.000 0.957 86 K CB 0.153 32.744 32.500 0.152 0.000 0.939 86 K HN 0.105 nan 8.250 nan 0.000 0.482 87 T N 4.903 119.465 114.554 0.014 0.000 2.799 87 T HA 0.014 4.364 4.350 0.000 0.000 0.296 87 T C 1.333 176.036 174.700 0.006 0.000 0.947 87 T CA -0.359 61.739 62.100 -0.002 0.000 1.141 87 T CB 0.609 69.475 68.868 -0.002 0.000 0.891 87 T HN 0.432 nan 8.240 nan 0.000 0.533 88 L N 5.775 126.985 121.223 -0.023 0.000 2.023 88 L HA 0.149 4.489 4.340 0.000 0.000 0.205 88 L C 0.654 177.523 176.870 -0.002 0.000 1.073 88 L CA 1.570 56.407 54.840 -0.004 0.000 0.745 88 L CB 0.178 42.182 42.059 -0.092 0.000 0.900 88 L HN 0.425 nan 8.230 nan 0.000 0.435 89 V N -0.091 119.784 119.914 -0.065 0.000 2.417 89 V HA 0.277 4.397 4.120 0.000 0.000 0.291 89 V C 0.778 176.885 176.094 0.020 0.000 1.024 89 V CA 0.278 62.555 62.300 -0.037 0.000 0.861 89 V CB 1.360 33.076 31.823 -0.178 0.000 0.985 89 V HN 0.396 nan 8.190 nan 0.000 0.436 90 S N 2.644 118.378 115.700 0.058 0.000 2.539 90 S HA 0.193 4.663 4.470 0.000 0.000 0.221 90 S C 0.348 174.986 174.600 0.064 0.000 0.987 90 S CA 0.115 58.346 58.200 0.052 0.000 0.929 90 S CB 0.378 63.603 63.200 0.042 0.000 0.832 90 S HN 0.775 nan 8.310 nan 0.000 0.492 91 V N -1.072 118.904 119.914 0.103 0.000 3.193 91 V HA 0.591 4.711 4.120 0.000 0.000 0.320 91 V C 0.724 176.876 176.094 0.097 0.000 1.112 91 V CA -0.803 61.555 62.300 0.096 0.000 1.026 91 V CB 1.390 33.288 31.823 0.125 0.000 1.128 91 V HN 0.138 nan 8.190 nan 0.000 0.452 92 E N 0.846 121.068 120.200 0.035 0.000 2.276 92 E HA 0.526 4.877 4.350 0.000 0.000 0.193 92 E C 0.504 177.095 176.600 -0.015 0.000 0.983 92 E CA 0.870 57.274 56.400 0.007 0.000 0.861 92 E CB 0.940 30.596 29.700 -0.073 0.000 0.817 92 E HN 0.999 nan 8.360 nan 0.000 0.485 93 A N 0.082 122.844 122.820 -0.097 0.000 2.612 93 A HA 0.755 5.075 4.320 0.000 0.000 0.293 93 A C -0.398 176.893 177.584 -0.490 0.000 1.075 93 A CA -0.148 51.712 52.037 -0.295 0.000 0.680 93 A CB 1.710 20.604 19.000 -0.176 0.000 1.279 93 A HN 0.149 nan 8.150 nan 0.000 0.411 94 G N 0.124 108.369 108.800 -0.925 0.000 2.341 94 G HA2 0.481 4.442 3.960 0.000 0.000 0.299 94 G HA3 0.481 4.442 3.960 0.000 0.000 0.299 94 G C -2.029 172.588 174.900 -0.471 0.000 1.274 94 G CA -0.159 44.573 45.100 -0.614 0.000 0.853 94 G HN 1.048 nan 8.290 nan 0.000 0.493 95 N N -0.070 118.640 118.700 0.016 0.000 2.371 95 N HA 0.677 5.417 4.740 0.000 0.000 0.291 95 N C -0.913 174.758 175.510 0.268 0.000 1.053 95 N CA 0.216 53.373 53.050 0.178 0.000 0.870 95 N CB 2.035 40.561 38.487 0.064 0.000 1.503 95 N HN 1.354 nan 8.380 nan 0.000 0.485 96 A N 2.854 125.821 122.820 0.245 0.000 2.604 96 A HA 0.365 4.685 4.320 0.000 0.000 0.295 96 A C -0.022 177.479 177.584 -0.138 0.000 1.067 96 A CA -0.568 51.476 52.037 0.012 0.000 0.683 96 A CB 1.263 20.201 19.000 -0.104 0.000 1.281 96 A HN 0.654 nan 8.150 nan 0.000 0.407 97 K N 0.239 120.531 120.400 -0.181 0.000 2.459 97 K HA 0.327 4.648 4.320 0.000 0.000 0.193 97 K C 0.775 177.164 176.600 -0.351 0.000 1.030 97 K CA 0.903 57.073 56.287 -0.196 0.000 1.026 97 K CB 0.369 32.794 32.500 -0.126 0.000 0.809 97 K HN 1.056 nan 8.250 nan 0.000 0.504 98 G N 0.244 108.664 108.800 -0.633 0.000 2.322 98 G HA2 0.391 4.351 3.960 0.000 0.000 0.295 98 G HA3 0.391 4.351 3.960 0.000 0.000 0.295 98 G C -1.969 172.298 174.900 -1.055 0.000 1.369 98 G CA -1.011 43.585 45.100 -0.841 0.000 0.821 98 G HN 0.009 nan 8.290 nan 0.000 0.536 99 F N -0.266 119.680 119.950 -0.006 0.000 2.539 99 F HA 0.633 5.160 4.527 0.000 0.000 0.318 99 F C 0.062 175.937 175.800 0.125 0.000 1.135 99 F CA -1.054 56.953 58.000 0.013 0.000 0.915 99 F CB 2.487 41.461 39.000 -0.044 0.000 1.176 99 F HN 0.292 nan 8.300 nan 0.000 0.440 100 V N 2.309 122.361 119.914 0.230 0.000 2.435 100 V HA 0.257 4.377 4.120 0.000 0.000 0.290 100 V C -0.089 176.146 176.094 0.236 0.000 1.030 100 V CA -0.937 61.485 62.300 0.203 0.000 0.881 100 V CB 1.676 33.562 31.823 0.105 0.000 0.983 100 V HN 1.024 nan 8.190 nan 0.000 0.445 101 C N 4.555 124.030 119.300 0.292 0.000 2.632 101 C HA 0.240 4.700 4.460 0.000 0.000 0.415 101 C C 1.978 177.085 174.990 0.195 0.000 1.332 101 C CA 0.286 59.461 59.018 0.262 0.000 1.874 101 C CB 0.366 28.305 27.740 0.332 0.000 2.596 101 C HN 1.091 nan 8.230 nan 0.000 0.590 102 S N 4.274 120.063 115.700 0.148 0.000 2.603 102 S HA -0.063 4.407 4.470 0.000 0.000 0.220 102 S C 1.175 175.837 174.600 0.104 0.000 0.967 102 S CA 0.369 58.631 58.200 0.103 0.000 0.920 102 S CB -0.341 62.893 63.200 0.056 0.000 0.773 102 S HN 0.935 nan 8.310 nan 0.000 0.529 103 Y N 2.671 122.941 120.300 -0.050 0.000 2.186 103 Y HA 0.227 4.778 4.550 0.000 0.000 0.286 103 Y C 1.487 177.168 175.900 -0.365 0.000 1.109 103 Y CA 0.846 58.798 58.100 -0.247 0.000 1.099 103 Y CB -0.552 37.753 38.460 -0.259 0.000 1.030 103 Y HN 0.417 nan 8.280 nan 0.000 0.495 104 H N -1.325 117.872 119.070 0.211 0.000 2.784 104 H HA 0.383 4.939 4.556 0.000 0.000 0.273 104 H C 1.295 176.742 175.328 0.199 0.000 1.112 104 H CA 0.360 56.486 56.048 0.130 0.000 1.162 104 H CB 0.644 30.396 29.762 -0.017 0.000 1.586 104 H HN 0.452 nan 8.280 nan 0.000 0.548 105 G N 0.047 109.015 108.800 0.279 0.000 2.141 105 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 105 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 105 G C -0.373 174.687 174.900 0.266 0.000 0.982 105 G CA -0.337 44.901 45.100 0.229 0.000 0.662 105 G HN 0.181 nan 8.290 nan 0.000 0.527 106 W N 0.657 121.960 121.300 0.004 0.000 2.257 106 W HA 0.495 5.155 4.660 0.000 0.000 0.337 106 W C 0.914 177.292 176.519 -0.234 0.000 1.321 106 W CA 0.588 57.828 57.345 -0.176 0.000 1.267 106 W CB 0.585 29.933 29.460 -0.186 0.000 1.187 106 W HN 0.617 nan 8.180 nan 0.000 0.565 107 G N 3.580 112.222 108.800 -0.262 0.000 2.487 107 G HA2 0.643 4.603 3.960 0.000 0.000 0.314 107 G HA3 0.643 4.603 3.960 0.000 0.000 0.314 107 G C -1.777 172.876 174.900 -0.411 0.000 1.267 107 G CA -0.644 44.329 45.100 -0.211 0.000 0.937 107 G HN 0.214 nan 8.290 nan 0.000 0.481 108 F N 1.327 121.290 119.950 0.022 0.000 2.450 108 F HA 0.616 5.143 4.527 0.000 0.000 0.332 108 F C 1.074 176.822 175.800 -0.087 0.000 1.093 108 F CA -0.562 57.431 58.000 -0.012 0.000 1.003 108 F CB 2.189 41.224 39.000 0.057 0.000 1.151 108 F HN 0.589 nan 8.300 nan 0.000 0.474 109 G N 0.456 109.281 108.800 0.042 0.000 2.572 109 G HA2 0.229 4.189 3.960 0.000 0.000 0.261 109 G HA3 0.229 4.189 3.960 0.000 0.000 0.261 109 G C 0.654 175.508 174.900 -0.077 0.000 1.197 109 G CA -0.528 44.526 45.100 -0.076 0.000 0.870 109 G HN 0.680 nan 8.290 nan 0.000 0.548 110 S N 0.509 116.127 115.700 -0.137 0.000 2.440 110 S HA -0.170 4.300 4.470 0.000 0.000 0.240 110 S C 2.065 176.738 174.600 0.122 0.000 1.014 110 S CA 1.511 59.720 58.200 0.015 0.000 0.980 110 S CB -0.196 62.998 63.200 -0.009 0.000 0.775 110 S HN 0.802 nan 8.310 nan 0.000 0.499 111 N N 0.477 119.196 118.700 0.031 0.000 2.370 111 N HA 0.186 4.926 4.740 0.000 0.000 0.198 111 N C 0.984 176.373 175.510 -0.202 0.000 1.156 111 N CA 0.796 53.897 53.050 0.085 0.000 0.839 111 N CB -0.373 38.165 38.487 0.086 0.000 0.989 111 N HN 0.324 nan 8.380 nan 0.000 0.468 112 G N -0.537 107.868 108.800 -0.659 0.000 2.234 112 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 112 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 112 G C -0.284 174.491 174.900 -0.209 0.000 0.987 112 G CA 0.219 44.714 45.100 -1.009 0.000 0.625 112 G HN 0.514 nan 8.290 nan 0.000 0.532 113 E N -0.071 120.092 120.200 -0.060 0.000 2.354 113 E HA 0.443 4.793 4.350 0.000 0.000 0.269 113 E C 0.112 176.752 176.600 0.065 0.000 1.036 113 E CA -0.801 55.613 56.400 0.023 0.000 0.876 113 E CB 1.242 30.932 29.700 -0.017 0.000 1.009 113 E HN 0.210 nan 8.360 nan 0.000 0.416 114 L N 3.512 124.743 121.223 0.014 0.000 2.407 114 L HA -0.006 4.335 4.340 0.000 0.000 0.282 114 L C 0.533 177.219 176.870 -0.308 0.000 1.110 114 L CA 0.984 55.654 54.840 -0.282 0.000 0.863 114 L CB 0.237 42.102 42.059 -0.325 0.000 1.207 114 L HN 0.580 nan 8.230 nan 0.000 0.454 115 Q N 2.057 121.657 119.800 -0.332 0.000 2.349 115 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 115 Q C -0.092 175.734 176.000 -0.290 0.000 0.920 115 Q CA 0.650 56.304 55.803 -0.249 0.000 0.901 115 Q CB 0.527 29.157 28.738 -0.180 0.000 1.021 115 Q HN 0.815 nan 8.270 nan 0.000 0.519 116 S N -1.012 114.462 115.700 -0.376 0.000 2.541 116 S HA 0.622 5.093 4.470 0.000 0.000 0.271 116 S C -0.962 173.345 174.600 -0.489 0.000 1.133 116 S CA -0.861 57.122 58.200 -0.362 0.000 0.876 116 S CB 2.220 65.267 63.200 -0.256 0.000 1.105 116 S HN -0.093 nan 8.310 nan 0.000 0.470 117 V N 2.612 122.239 119.914 -0.477 0.000 2.525 117 V HA 0.506 4.626 4.120 0.000 0.000 0.299 117 V C -2.621 173.316 176.094 -0.262 0.000 1.034 117 V CA -1.925 60.042 62.300 -0.554 0.000 0.863 117 V CB 1.747 33.053 31.823 -0.861 0.000 0.999 117 V HN 0.837 nan 8.190 nan 0.000 0.423 118 P HA 0.205 nan 4.420 nan 0.000 0.263 118 P C -0.161 177.090 177.300 -0.083 0.000 1.195 118 P CA 0.261 63.212 63.100 -0.249 0.000 0.762 118 P CB -0.134 31.486 31.700 -0.133 0.000 0.799 119 F N 0.365 120.324 119.950 0.014 0.000 3.091 119 F HA -0.236 4.291 4.527 0.000 0.000 0.288 119 F C 1.678 177.501 175.800 0.037 0.000 0.907 119 F CA 0.954 58.965 58.000 0.018 0.000 1.028 119 F CB -2.457 36.556 39.000 0.022 0.000 1.022 119 F HN 0.419 nan 8.300 nan 0.000 0.665 120 E N 0.623 120.891 120.200 0.112 0.000 2.070 120 E HA -0.330 4.020 4.350 0.000 0.000 0.197 120 E C 2.259 178.944 176.600 0.142 0.000 1.004 120 E CA 1.901 58.381 56.400 0.133 0.000 0.805 120 E CB 0.058 29.721 29.700 -0.062 0.000 0.744 120 E HN 0.385 nan 8.360 nan 0.000 0.451 121 K N 1.256 121.705 120.400 0.082 0.000 2.002 121 K HA -0.174 4.146 4.320 0.000 0.000 0.209 121 K C 1.644 178.283 176.600 0.065 0.000 1.048 121 K CA 2.245 58.568 56.287 0.061 0.000 0.930 121 K CB -0.359 32.166 32.500 0.041 0.000 0.714 121 K HN 0.177 nan 8.250 nan 0.000 0.438 122 D N -0.048 120.402 120.400 0.083 0.000 2.178 122 D HA -0.136 4.504 4.640 0.000 0.000 0.201 122 D C 1.918 178.220 176.300 0.004 0.000 0.980 122 D CA 1.258 55.283 54.000 0.041 0.000 0.842 122 D CB 0.148 40.970 40.800 0.037 0.000 0.948 122 D HN 0.261 nan 8.370 nan 0.000 0.472 123 L N -1.281 119.951 121.223 0.015 0.000 2.262 123 L HA -0.006 4.334 4.340 0.000 0.000 0.197 123 L C 1.910 178.646 176.870 -0.223 0.000 1.073 123 L CA 0.417 55.178 54.840 -0.132 0.000 0.800 123 L CB -0.131 41.822 42.059 -0.177 0.000 0.987 123 L HN -0.066 nan 8.230 nan 0.000 0.470 124 Y N -0.064 120.236 120.300 -0.000 0.000 2.478 124 Y HA 0.288 4.839 4.550 0.000 0.000 0.261 124 Y C 1.761 177.649 175.900 -0.020 0.000 1.127 124 Y CA 0.360 58.451 58.100 -0.015 0.000 1.288 124 Y CB -0.035 38.398 38.460 -0.044 0.000 1.084 124 Y HN 0.258 nan 8.280 nan 0.000 0.530 125 G N 0.917 109.786 108.800 0.113 0.000 2.591 125 G HA2 -0.336 3.624 3.960 0.000 0.000 0.298 125 G HA3 -0.336 3.624 3.960 0.000 0.000 0.298 125 G C 0.763 175.693 174.900 0.050 0.000 1.195 125 G CA 0.655 45.792 45.100 0.061 0.000 0.989 125 G HN 0.282 nan 8.290 nan 0.000 0.551 126 E N 1.122 121.340 120.200 0.030 0.000 2.465 126 E HA 0.204 4.555 4.350 0.000 0.000 0.195 126 E C 2.259 178.862 176.600 0.006 0.000 1.028 126 E CA 0.947 57.351 56.400 0.006 0.000 0.899 126 E CB 0.496 30.195 29.700 -0.001 0.000 1.032 126 E HN 0.621 nan 8.360 nan 0.000 0.468 127 S N -0.188 115.535 115.700 0.038 0.000 2.524 127 S HA 0.057 4.527 4.470 0.000 0.000 0.216 127 S C 0.848 175.463 174.600 0.026 0.000 0.987 127 S CA -0.358 57.868 58.200 0.045 0.000 0.909 127 S CB -0.014 63.235 63.200 0.082 0.000 0.781 127 S HN 0.114 nan 8.310 nan 0.000 0.521 128 L N 3.478 124.683 121.223 -0.030 0.000 2.278 128 L HA 0.504 4.845 4.340 0.000 0.000 0.287 128 L C -0.315 176.458 176.870 -0.162 0.000 1.072 128 L CA -0.235 54.506 54.840 -0.166 0.000 0.819 128 L CB 0.492 42.242 42.059 -0.515 0.000 1.176 128 L HN 0.137 nan 8.230 nan 0.000 0.435 129 N N 3.703 122.338 118.700 -0.108 0.000 2.663 129 N HA 0.119 4.859 4.740 0.000 0.000 0.250 129 N C 0.686 176.129 175.510 -0.112 0.000 1.129 129 N CA 0.102 53.100 53.050 -0.086 0.000 0.995 129 N CB 0.302 38.768 38.487 -0.036 0.000 1.324 129 N HN 0.580 nan 8.380 nan 0.000 0.512 130 K N 1.387 121.684 120.400 -0.172 0.000 2.147 130 K HA -0.124 4.197 4.320 0.000 0.000 0.205 130 K C 1.224 177.763 176.600 -0.101 0.000 1.049 130 K CA 0.996 57.162 56.287 -0.202 0.000 0.936 130 K CB 0.177 32.509 32.500 -0.280 0.000 0.722 130 K HN 0.425 nan 8.250 nan 0.000 0.446 131 K N 0.223 120.579 120.400 -0.072 0.000 2.218 131 K HA -0.148 4.172 4.320 0.000 0.000 0.205 131 K C 1.579 178.180 176.600 0.002 0.000 1.046 131 K CA 1.225 57.494 56.287 -0.030 0.000 0.933 131 K CB -0.084 32.400 32.500 -0.026 0.000 0.728 131 K HN 0.178 nan 8.250 nan 0.000 0.454 132 C N 0.118 119.420 119.300 0.004 0.000 2.754 132 C HA 0.246 4.706 4.460 0.000 0.000 0.276 132 C C 0.996 176.025 174.990 0.065 0.000 1.264 132 C CA -0.299 58.739 59.018 0.033 0.000 1.700 132 C CB -0.567 27.189 27.740 0.027 0.000 1.885 132 C HN 0.338 nan 8.230 nan 0.000 0.607 133 L N 0.550 121.818 121.223 0.075 0.000 3.202 133 L HA 0.303 4.643 4.340 0.000 0.000 0.278 133 L C 1.285 178.306 176.870 0.252 0.000 1.268 133 L CA -0.105 54.834 54.840 0.165 0.000 1.034 133 L CB -0.130 42.025 42.059 0.159 0.000 1.407 133 L HN 0.350 nan 8.230 nan 0.000 0.581 134 G N 0.383 109.288 108.800 0.175 0.000 2.569 134 G HA2 0.395 4.355 3.960 0.000 0.000 0.249 134 G HA3 0.395 4.355 3.960 0.000 0.000 0.249 134 G C 0.097 175.077 174.900 0.133 0.000 1.216 134 G CA -0.514 44.697 45.100 0.185 0.000 0.845 134 G HN 0.053 nan 8.290 nan 0.000 0.568 135 L N 0.028 121.242 121.223 -0.014 0.000 2.506 135 L HA 0.100 4.440 4.340 0.000 0.000 0.281 135 L C 1.204 178.152 176.870 0.130 0.000 1.228 135 L CA -0.092 54.687 54.840 -0.102 0.000 0.850 135 L CB 0.410 42.281 42.059 -0.314 0.000 1.110 135 L HN 0.488 nan 8.230 nan 0.000 0.496 136 K N 3.018 123.482 120.400 0.107 0.000 2.382 136 K HA 0.019 4.339 4.320 0.000 0.000 0.286 136 K C -0.098 176.634 176.600 0.222 0.000 1.062 136 K CA -0.030 56.339 56.287 0.137 0.000 1.000 136 K CB 0.362 32.901 32.500 0.065 0.000 0.954 136 K HN 0.496 nan 8.250 nan 0.000 0.470 137 E N 3.295 123.622 120.200 0.211 0.000 2.266 137 E HA 0.113 4.463 4.350 0.000 0.000 0.277 137 E C -0.891 175.706 176.600 -0.004 0.000 1.018 137 E CA -0.842 55.603 56.400 0.075 0.000 0.840 137 E CB 1.120 30.853 29.700 0.054 0.000 1.082 137 E HN 0.327 nan 8.360 nan 0.000 0.395 138 V N 4.726 124.547 119.914 -0.154 0.000 2.446 138 V HA 0.001 4.121 4.120 0.000 0.000 0.276 138 V C 1.258 177.239 176.094 -0.188 0.000 1.030 138 V CA 0.721 62.909 62.300 -0.187 0.000 1.033 138 V CB 0.504 32.084 31.823 -0.406 0.000 0.993 138 V HN 0.937 nan 8.190 nan 0.000 0.477 139 A N 6.259 129.009 122.820 -0.115 0.000 1.940 139 A HA -0.058 4.262 4.320 0.000 0.000 0.219 139 A C 1.159 178.656 177.584 -0.144 0.000 1.176 139 A CA 1.294 53.270 52.037 -0.103 0.000 0.631 139 A CB -0.023 18.933 19.000 -0.074 0.000 0.814 139 A HN 0.666 nan 8.150 nan 0.000 0.446 140 R N -1.100 119.263 120.500 -0.229 0.000 2.532 140 R HA 0.584 4.924 4.340 0.000 0.000 0.297 140 R C -1.899 174.342 176.300 -0.098 0.000 0.984 140 R CA -0.357 55.634 56.100 -0.182 0.000 0.884 140 R CB 1.736 31.808 30.300 -0.381 0.000 1.182 140 R HN 0.009 nan 8.270 nan 0.000 0.442 141 V N 2.877 122.832 119.914 0.068 0.000 2.524 141 V HA 0.416 4.537 4.120 0.000 0.000 0.297 141 V C -0.333 175.849 176.094 0.147 0.000 1.035 141 V CA -0.699 61.669 62.300 0.113 0.000 0.867 141 V CB 2.215 34.013 31.823 -0.042 0.000 1.004 141 V HN 0.685 nan 8.190 nan 0.000 0.426 142 E N 1.618 121.925 120.200 0.178 0.000 2.416 142 E HA 0.689 5.039 4.350 0.000 0.000 0.273 142 E C -1.099 175.504 176.600 0.005 0.000 0.935 142 E CA -0.710 55.689 56.400 -0.003 0.000 0.784 142 E CB 2.598 32.172 29.700 -0.210 0.000 1.301 142 E HN 0.553 nan 8.360 nan 0.000 0.454 143 S N 0.950 116.640 115.700 -0.016 0.000 2.500 143 S HA 0.530 5.000 4.470 0.000 0.000 0.301 143 S C -1.623 173.025 174.600 0.079 0.000 1.092 143 S CA -0.568 57.665 58.200 0.056 0.000 1.030 143 S CB 0.506 63.694 63.200 -0.020 0.000 1.031 143 S HN 0.451 nan 8.310 nan 0.000 0.483 144 F N 6.066 126.056 119.950 0.067 0.000 2.359 144 F HA 0.421 4.948 4.527 0.000 0.000 0.370 144 F C 0.410 176.350 175.800 0.233 0.000 1.077 144 F CA -0.475 57.522 58.000 -0.005 0.000 1.136 144 F CB -0.229 38.791 39.000 0.033 0.000 1.387 144 F HN 0.888 nan 8.300 nan 0.000 0.468 145 H N 3.587 122.580 119.070 -0.128 0.000 2.713 145 H HA -0.197 4.359 4.556 0.000 0.000 0.311 145 H C 1.452 176.849 175.328 0.116 0.000 1.175 145 H CA 1.066 57.078 56.048 -0.060 0.000 1.143 145 H CB -1.366 28.284 29.762 -0.187 0.000 1.434 145 H HN 1.106 nan 8.280 nan 0.000 0.418 146 G N -1.142 107.661 108.800 0.005 0.000 2.234 146 G HA2 -0.281 3.680 3.960 0.000 0.000 0.235 146 G HA3 -0.281 3.680 3.960 0.000 0.000 0.235 146 G C 0.037 174.519 174.900 -0.696 0.000 0.997 146 G CA 0.064 44.896 45.100 -0.448 0.000 0.623 146 G HN 0.299 nan 8.290 nan 0.000 0.514 147 F N 2.267 122.207 119.950 -0.017 0.000 2.424 147 F HA 0.596 5.123 4.527 0.000 0.000 0.356 147 F C 0.615 176.566 175.800 0.252 0.000 1.110 147 F CA -0.939 57.233 58.000 0.288 0.000 1.161 147 F CB 0.915 40.346 39.000 0.719 0.000 1.115 147 F HN -0.114 nan 8.300 nan 0.000 0.507 148 I N 5.063 125.672 120.570 0.066 0.000 2.336 148 I HA 0.271 4.441 4.170 0.000 0.000 0.292 148 I C -0.582 175.381 176.117 -0.257 0.000 0.991 148 I CA -1.152 60.111 61.300 -0.061 0.000 1.227 148 I CB 0.511 38.396 38.000 -0.191 0.000 1.366 148 I HN 0.459 nan 8.210 nan 0.000 0.466 149 Y N 3.262 123.570 120.300 0.013 0.000 2.524 149 Y HA 0.747 5.297 4.550 0.000 0.000 0.344 149 Y C 0.765 176.771 175.900 0.177 0.000 1.012 149 Y CA -0.717 57.442 58.100 0.098 0.000 1.068 149 Y CB 2.328 40.893 38.460 0.176 0.000 1.249 149 Y HN 0.631 nan 8.280 nan 0.000 0.468 150 G N -0.142 108.793 108.800 0.226 0.000 2.533 150 G HA2 0.550 4.511 3.960 0.000 0.000 0.304 150 G HA3 0.550 4.511 3.960 0.000 0.000 0.304 150 G C -1.929 172.770 174.900 -0.335 0.000 1.263 150 G CA -0.732 44.337 45.100 -0.052 0.000 0.964 150 G HN 0.792 nan 8.290 nan 0.000 0.479 151 C N 1.603 120.475 119.300 -0.713 0.000 2.608 151 C HA 0.555 5.016 4.460 0.000 0.000 0.325 151 C C 0.851 175.476 174.990 -0.608 0.000 1.147 151 C CA -0.835 57.670 59.018 -0.855 0.000 1.359 151 C CB -0.209 26.597 27.740 -1.556 0.000 1.912 151 C HN 0.754 nan 8.230 nan 0.000 0.466 152 F N 1.353 121.120 119.950 -0.306 0.000 2.502 152 F HA 0.082 4.610 4.527 0.000 0.000 0.298 152 F C 1.420 177.106 175.800 -0.190 0.000 1.111 152 F CA 0.715 58.588 58.000 -0.212 0.000 1.445 152 F CB 0.147 39.053 39.000 -0.157 0.000 1.081 152 F HN 0.571 nan 8.300 nan 0.000 0.558 153 D N 0.356 120.717 120.400 -0.064 0.000 2.359 153 D HA 0.038 4.679 4.640 0.000 0.000 0.230 153 D C 1.042 177.279 176.300 -0.105 0.000 1.118 153 D CA -0.090 53.896 54.000 -0.023 0.000 0.844 153 D CB 1.370 42.225 40.800 0.092 0.000 1.059 153 D HN -0.022 nan 8.370 nan 0.000 0.493 154 Q N 2.884 122.646 119.800 -0.063 0.000 2.297 154 Q HA -0.158 4.182 4.340 0.000 0.000 0.208 154 Q C 0.935 176.883 176.000 -0.085 0.000 0.981 154 Q CA 1.594 57.349 55.803 -0.080 0.000 0.876 154 Q CB 0.151 28.869 28.738 -0.034 0.000 0.921 154 Q HN 0.598 nan 8.270 nan 0.000 0.446 155 E N -0.445 119.734 120.200 -0.036 0.000 2.481 155 E HA 0.137 4.487 4.350 0.000 0.000 0.195 155 E C 0.080 176.485 176.600 -0.325 0.000 1.047 155 E CA 0.112 56.487 56.400 -0.043 0.000 0.867 155 E CB 0.059 29.841 29.700 0.137 0.000 0.858 155 E HN 0.388 nan 8.360 nan 0.000 0.513 156 A N 2.978 125.495 122.820 -0.504 0.000 2.507 156 A HA 0.152 4.473 4.320 0.000 0.000 0.235 156 A C -2.182 174.983 177.584 -0.699 0.000 1.070 156 A CA -1.052 50.349 52.037 -1.061 0.000 0.768 156 A CB -0.206 18.347 19.000 -0.745 0.000 1.011 156 A HN -0.100 nan 8.150 nan 0.000 0.502 157 P HA 0.232 nan 4.420 nan 0.000 0.269 157 P C -2.514 174.739 177.300 -0.079 0.000 1.215 157 P CA -0.976 61.883 63.100 -0.401 0.000 0.780 157 P CB -0.461 30.900 31.700 -0.566 0.000 0.898 158 P HA -0.058 nan 4.420 nan 0.000 0.266 158 P C 1.012 178.123 177.300 -0.315 0.000 1.193 158 P CA -0.069 62.982 63.100 -0.081 0.000 0.770 158 P CB 0.270 31.913 31.700 -0.096 0.000 0.836 159 L N 3.067 123.833 121.223 -0.762 0.000 2.043 159 L HA -0.219 4.121 4.340 0.000 0.000 0.212 159 L C 2.006 178.528 176.870 -0.580 0.000 1.075 159 L CA 2.171 56.291 54.840 -1.202 0.000 0.752 159 L CB -0.920 40.299 42.059 -1.400 0.000 0.891 159 L HN 0.334 nan 8.230 nan 0.000 0.432 160 M N -0.618 118.769 119.600 -0.355 0.000 2.080 160 M HA -0.235 4.245 4.480 0.000 0.000 0.260 160 M C 2.020 178.236 176.300 -0.140 0.000 1.068 160 M CA 1.850 57.038 55.300 -0.188 0.000 1.109 160 M CB -1.284 31.276 32.600 -0.067 0.000 1.342 160 M HN 0.381 nan 8.290 nan 0.000 0.405 161 D N -1.491 118.833 120.400 -0.126 0.000 2.144 161 D HA -0.204 4.436 4.640 0.000 0.000 0.200 161 D C 1.871 178.098 176.300 -0.122 0.000 0.978 161 D CA 1.121 55.080 54.000 -0.069 0.000 0.833 161 D CB -0.422 40.340 40.800 -0.063 0.000 0.961 161 D HN 0.434 nan 8.370 nan 0.000 0.470 162 Y N 1.723 121.756 120.300 -0.446 0.000 2.207 162 Y HA -0.157 4.394 4.550 0.000 0.000 0.287 162 Y C 2.206 177.955 175.900 -0.252 0.000 1.156 162 Y CA 1.129 58.889 58.100 -0.566 0.000 1.182 162 Y CB -0.271 37.881 38.460 -0.514 0.000 0.979 162 Y HN -0.104 nan 8.280 nan 0.000 0.521 163 L N -0.386 120.730 121.223 -0.179 0.000 2.291 163 L HA 0.023 4.363 4.340 0.000 0.000 0.214 163 L C 1.989 178.799 176.870 -0.100 0.000 1.120 163 L CA 0.544 55.250 54.840 -0.223 0.000 0.799 163 L CB -1.285 40.541 42.059 -0.387 0.000 0.925 163 L HN 0.529 nan 8.230 nan 0.000 0.446 164 G N 0.701 109.493 108.800 -0.013 0.000 2.614 164 G HA2 -0.388 3.572 3.960 0.000 0.000 0.303 164 G HA3 -0.388 3.572 3.960 0.000 0.000 0.303 164 G C 0.505 175.475 174.900 0.117 0.000 1.270 164 G CA 0.469 45.614 45.100 0.075 0.000 0.988 164 G HN 0.298 nan 8.290 nan 0.000 0.551 165 D N 1.132 121.632 120.400 0.166 0.000 2.310 165 D HA 0.124 4.764 4.640 0.000 0.000 0.212 165 D C 2.641 179.169 176.300 0.380 0.000 0.965 165 D CA 1.361 55.520 54.000 0.266 0.000 0.879 165 D CB -0.418 40.570 40.800 0.313 0.000 0.921 165 D HN 0.675 nan 8.370 nan 0.000 0.510 166 A N 1.275 124.235 122.820 0.234 0.000 1.969 166 A HA -0.034 4.286 4.320 0.000 0.000 0.218 166 A C 2.375 180.114 177.584 0.258 0.000 1.169 166 A CA 1.623 53.796 52.037 0.227 0.000 0.635 166 A CB -0.419 18.595 19.000 0.023 0.000 0.810 166 A HN 0.224 nan 8.150 nan 0.000 0.445 167 A N -1.238 121.667 122.820 0.141 0.000 1.917 167 A HA -0.234 4.086 4.320 0.000 0.000 0.219 167 A C 1.973 179.737 177.584 0.300 0.000 1.182 167 A CA 1.634 53.742 52.037 0.118 0.000 0.633 167 A CB -1.014 18.037 19.000 0.086 0.000 0.819 167 A HN 0.877 nan 8.150 nan 0.000 0.448 168 W N -0.477 120.909 121.300 0.144 0.000 2.342 168 W HA -0.252 4.408 4.660 0.000 0.000 0.297 168 W C 1.803 178.333 176.519 0.019 0.000 1.213 168 W CA 2.121 59.497 57.345 0.052 0.000 1.251 168 W CB -0.326 29.090 29.460 -0.073 0.000 1.136 168 W HN 0.467 nan 8.180 nan 0.000 0.526 169 Y N -0.409 120.095 120.300 0.341 0.000 2.286 169 Y HA -0.083 4.468 4.550 0.000 0.000 0.293 169 Y C 2.318 178.272 175.900 0.091 0.000 1.124 169 Y CA 1.406 59.621 58.100 0.191 0.000 1.178 169 Y CB -0.837 37.780 38.460 0.261 0.000 1.010 169 Y HN -0.131 nan 8.280 nan 0.000 0.536 170 L N -0.443 120.928 121.223 0.247 0.000 2.313 170 L HA -0.103 4.237 4.340 0.000 0.000 0.214 170 L C 1.995 179.024 176.870 0.264 0.000 1.119 170 L CA 0.932 55.885 54.840 0.188 0.000 0.809 170 L CB -0.370 41.613 42.059 -0.127 0.000 0.933 170 L HN 0.263 nan 8.230 nan 0.000 0.449 171 E N 0.340 120.640 120.200 0.167 0.000 2.077 171 E HA -0.190 4.161 4.350 0.000 0.000 0.193 171 E C -0.582 176.037 176.600 0.032 0.000 0.989 171 E CA 1.101 57.522 56.400 0.036 0.000 0.800 171 E CB -0.735 28.975 29.700 0.016 0.000 0.746 171 E HN 0.413 nan 8.360 nan 0.000 0.452 172 P HA -0.204 nan 4.420 nan 0.000 0.215 172 P C 1.395 178.875 177.300 0.301 0.000 1.157 172 P CA 1.298 64.550 63.100 0.254 0.000 0.874 172 P CB 0.039 31.860 31.700 0.202 0.000 0.790 173 M N -2.258 117.562 119.600 0.367 0.000 2.193 173 M HA 0.036 4.516 4.480 0.000 0.000 0.265 173 M C 1.605 178.028 176.300 0.205 0.000 1.071 173 M CA 1.811 57.343 55.300 0.387 0.000 1.140 173 M CB -1.081 31.718 32.600 0.332 0.000 1.369 173 M HN -0.250 nan 8.290 nan 0.000 0.423 174 F N -0.206 119.735 119.950 -0.014 0.000 2.367 174 F HA 0.096 4.623 4.527 0.000 0.000 0.298 174 F C 2.409 177.962 175.800 -0.410 0.000 1.094 174 F CA 1.186 59.109 58.000 -0.128 0.000 1.409 174 F CB -0.262 38.655 39.000 -0.137 0.000 1.064 174 F HN 0.205 nan 8.300 nan 0.000 0.528 175 K N -1.456 118.688 120.400 -0.427 0.000 2.354 175 K HA 0.029 4.349 4.320 0.000 0.000 0.210 175 K C 1.860 178.199 176.600 -0.435 0.000 1.184 175 K CA 0.149 56.007 56.287 -0.716 0.000 0.880 175 K CB -0.140 31.654 32.500 -1.176 0.000 1.328 175 K HN 0.048 nan 8.250 nan 0.000 0.466 176 H N 0.881 119.872 119.070 -0.132 0.000 2.524 176 H HA -0.006 4.550 4.556 0.000 0.000 0.282 176 H C 2.005 177.247 175.328 -0.145 0.000 1.016 176 H CA 1.359 57.335 56.048 -0.121 0.000 1.270 176 H CB 0.154 29.844 29.762 -0.121 0.000 1.394 176 H HN 0.312 nan 8.280 nan 0.000 0.568 177 S N -0.380 115.300 115.700 -0.034 0.000 2.507 177 S HA 0.011 4.482 4.470 0.000 0.000 0.235 177 S C 1.918 176.503 174.600 -0.025 0.000 0.988 177 S CA 0.966 59.127 58.200 -0.066 0.000 0.944 177 S CB -0.150 63.130 63.200 0.133 0.000 0.762 177 S HN 0.616 nan 8.310 nan 0.000 0.526 178 G N -0.367 108.417 108.800 -0.028 0.000 2.195 178 G HA2 0.290 4.250 3.960 0.000 0.000 0.224 178 G HA3 0.290 4.250 3.960 0.000 0.000 0.224 178 G C 0.855 175.755 174.900 0.001 0.000 0.990 178 G CA -0.067 45.026 45.100 -0.011 0.000 0.639 178 G HN 1.990 nan 8.290 nan 0.000 0.514 179 G N -1.135 107.665 108.800 0.000 0.000 2.640 179 G HA2 0.346 4.306 3.960 0.000 0.000 0.686 179 G HA3 0.346 4.306 3.960 0.000 0.000 0.686 179 G C -0.585 174.328 174.900 0.022 0.000 1.229 179 G CA -0.296 44.817 45.100 0.021 0.000 0.796 179 G HN 1.138 nan 8.290 nan 0.000 0.654 180 L N 0.440 121.680 121.223 0.029 0.000 2.334 180 L HA 0.775 5.115 4.340 0.000 0.000 0.272 180 L C 0.499 177.258 176.870 -0.184 0.000 1.020 180 L CA -0.960 53.849 54.840 -0.053 0.000 0.812 180 L CB 1.981 43.999 42.059 -0.069 0.000 1.264 180 L HN 0.682 nan 8.230 nan 0.000 0.439 181 E N 1.147 121.150 120.200 -0.328 0.000 2.227 181 E HA 0.469 4.820 4.350 0.000 0.000 0.268 181 E C -1.437 174.763 176.600 -0.667 0.000 0.907 181 E CA -0.930 55.124 56.400 -0.576 0.000 0.786 181 E CB 2.911 32.441 29.700 -0.283 0.000 1.191 181 E HN 0.190 nan 8.360 nan 0.000 0.411 182 L N 2.898 123.568 121.223 -0.922 0.000 2.264 182 L HA 0.253 4.593 4.340 0.000 0.000 0.289 182 L C -1.117 175.606 176.870 -0.246 0.000 1.044 182 L CA -0.500 54.004 54.840 -0.559 0.000 0.807 182 L CB 1.390 43.051 42.059 -0.664 0.000 1.192 182 L HN 0.305 nan 8.230 nan 0.000 0.425 183 V N 5.459 125.315 119.914 -0.096 0.000 2.385 183 V HA 0.656 4.776 4.120 0.000 0.000 0.269 183 V C 0.817 176.975 176.094 0.106 0.000 1.043 183 V CA -0.249 62.041 62.300 -0.017 0.000 0.906 183 V CB 0.499 32.304 31.823 -0.030 0.000 0.995 183 V HN 0.888 nan 8.190 nan 0.000 0.467 184 G N 5.369 114.226 108.800 0.095 0.000 2.601 184 G HA2 0.792 4.752 3.960 0.000 0.000 0.317 184 G HA3 0.792 4.752 3.960 0.000 0.000 0.317 184 G C -2.408 172.490 174.900 -0.003 0.000 1.246 184 G CA -1.075 44.087 45.100 0.103 0.000 1.012 184 G HN 0.612 nan 8.290 nan 0.000 0.494 185 P HA 0.432 nan 4.420 nan 0.000 0.278 185 P C -2.649 174.502 177.300 -0.248 0.000 1.266 185 P CA -1.289 61.744 63.100 -0.111 0.000 0.807 185 P CB 1.051 32.665 31.700 -0.144 0.000 1.094 186 P HA 0.171 nan 4.420 nan 0.000 0.277 186 P C 0.202 177.244 177.300 -0.429 0.000 1.240 186 P CA -0.013 62.664 63.100 -0.705 0.000 0.798 186 P CB 0.486 31.454 31.700 -1.220 0.000 0.979 187 G N 1.916 110.539 108.800 -0.295 0.000 2.544 187 G HA2 0.302 4.262 3.960 0.000 0.000 0.242 187 G HA3 0.302 4.262 3.960 0.000 0.000 0.242 187 G C -0.578 174.174 174.900 -0.245 0.000 1.247 187 G CA -0.436 44.541 45.100 -0.205 0.000 0.840 187 G HN 0.430 nan 8.290 nan 0.000 0.578 188 K N 0.254 120.535 120.400 -0.199 0.000 2.578 188 K HA 0.477 4.798 4.320 0.000 0.000 0.250 188 K C -0.982 175.601 176.600 -0.029 0.000 0.955 188 K CA -0.732 55.453 56.287 -0.169 0.000 0.825 188 K CB 2.500 34.791 32.500 -0.348 0.000 1.151 188 K HN 0.526 nan 8.250 nan 0.000 0.432 189 V N -0.337 119.616 119.914 0.064 0.000 2.888 189 V HA 0.556 4.676 4.120 0.000 0.000 0.309 189 V C -0.768 175.405 176.094 0.131 0.000 1.114 189 V CA -0.865 61.485 62.300 0.084 0.000 0.940 189 V CB 1.917 33.792 31.823 0.086 0.000 1.021 189 V HN 0.370 nan 8.190 nan 0.000 0.426 190 V N 6.240 126.220 119.914 0.109 0.000 2.465 190 V HA 0.531 4.652 4.120 0.000 0.000 0.279 190 V C 0.348 176.506 176.094 0.106 0.000 1.045 190 V CA -0.159 62.211 62.300 0.116 0.000 0.938 190 V CB 1.079 32.955 31.823 0.088 0.000 0.986 190 V HN 0.957 nan 8.190 nan 0.000 0.467 191 I N 1.679 122.321 120.570 0.119 0.000 2.693 191 I HA 0.649 4.820 4.170 0.000 0.000 0.303 191 I C 0.066 176.226 176.117 0.072 0.000 1.025 191 I CA -1.000 60.358 61.300 0.095 0.000 1.086 191 I CB 1.957 40.022 38.000 0.108 0.000 1.268 191 I HN 0.241 nan 8.210 nan 0.000 0.440 192 K N 3.964 124.393 120.400 0.048 0.000 3.001 192 K HA 0.595 4.916 4.320 0.000 0.000 0.257 192 K C -0.536 176.075 176.600 0.018 0.000 1.290 192 K CA -0.091 56.215 56.287 0.032 0.000 1.252 192 K CB 0.147 32.661 32.500 0.024 0.000 1.656 192 K HN 0.767 nan 8.250 nan 0.000 0.351 193 A N 0.874 123.707 122.820 0.021 0.000 2.498 193 A HA 0.387 4.707 4.320 0.000 0.000 0.298 193 A C -0.384 177.202 177.584 0.003 0.000 1.075 193 A CA -0.824 51.201 52.037 -0.021 0.000 0.714 193 A CB 1.199 20.163 19.000 -0.059 0.000 1.299 193 A HN 0.395 nan 8.150 nan 0.000 0.407 194 N N 1.615 120.281 118.700 -0.057 0.000 2.508 194 N HA 0.005 4.746 4.740 0.000 0.000 0.264 194 N C 1.323 176.798 175.510 -0.059 0.000 1.216 194 N CA -0.059 52.980 53.050 -0.018 0.000 0.943 194 N CB 0.491 38.913 38.487 -0.109 0.000 1.113 194 N HN 0.874 nan 8.380 nan 0.000 0.447 195 W N 4.559 125.924 121.300 0.108 0.000 2.364 195 W HA -0.118 4.542 4.660 0.000 0.000 0.281 195 W C 0.689 177.178 176.519 -0.051 0.000 1.219 195 W CA 0.389 57.788 57.345 0.090 0.000 1.220 195 W CB -0.492 29.133 29.460 0.275 0.000 1.127 195 W HN 0.518 nan 8.180 nan 0.000 0.556 196 K N 0.828 120.716 120.400 -0.854 0.000 2.288 196 K HA 0.012 4.332 4.320 0.000 0.000 0.201 196 K C 2.582 178.864 176.600 -0.530 0.000 1.048 196 K CA 1.200 57.017 56.287 -0.783 0.000 0.956 196 K CB -0.267 31.809 32.500 -0.706 0.000 0.746 196 K HN 0.133 nan 8.250 nan 0.000 0.461 197 A N 2.561 125.033 122.820 -0.580 0.000 1.855 197 A HA -0.081 4.239 4.320 0.000 0.000 0.215 197 A C -0.454 176.830 177.584 -0.501 0.000 1.191 197 A CA 1.074 52.799 52.037 -0.521 0.000 0.613 197 A CB -1.349 17.355 19.000 -0.493 0.000 0.829 197 A HN 0.148 nan 8.150 nan 0.000 0.442 198 P HA -0.084 nan 4.420 nan 0.000 0.217 198 P C 1.583 178.345 177.300 -0.898 0.000 1.151 198 P CA 1.846 64.360 63.100 -0.976 0.000 0.828 198 P CB -0.174 30.359 31.700 -1.945 0.000 0.788 199 A N 1.545 123.844 122.820 -0.867 0.000 1.908 199 A HA -0.227 4.094 4.320 0.000 0.000 0.218 199 A C 2.299 179.538 177.584 -0.575 0.000 1.181 199 A CA 2.130 53.905 52.037 -0.436 0.000 0.627 199 A CB -1.340 17.594 19.000 -0.111 0.000 0.818 199 A HN 0.427 nan 8.150 nan 0.000 0.445 200 E N -0.478 119.278 120.200 -0.740 0.000 2.152 200 E HA -0.177 4.173 4.350 0.000 0.000 0.192 200 E C 1.889 178.080 176.600 -0.681 0.000 0.983 200 E CA 0.982 56.844 56.400 -0.896 0.000 0.818 200 E CB -0.534 28.778 29.700 -0.647 0.000 0.758 200 E HN 0.696 nan 8.360 nan 0.000 0.467 201 N N 0.110 118.567 118.700 -0.404 0.000 2.106 201 N HA -0.143 4.597 4.740 0.000 0.000 0.188 201 N C 1.599 177.017 175.510 -0.153 0.000 1.029 201 N CA 1.138 54.022 53.050 -0.278 0.000 0.848 201 N CB -0.157 38.181 38.487 -0.249 0.000 1.007 201 N HN 0.142 nan 8.380 nan 0.000 0.423 202 F N 0.932 120.770 119.950 -0.186 0.000 2.234 202 F HA -0.033 4.494 4.527 0.000 0.000 0.299 202 F C 2.404 178.149 175.800 -0.091 0.000 1.087 202 F CA 0.373 58.352 58.000 -0.034 0.000 1.340 202 F CB -0.695 38.377 39.000 0.120 0.000 1.031 202 F HN -0.119 nan 8.300 nan 0.000 0.500 203 V N -0.990 118.891 119.914 -0.055 0.000 2.515 203 V HA -0.061 4.059 4.120 0.000 0.000 0.250 203 V C 1.905 177.926 176.094 -0.122 0.000 1.058 203 V CA 2.136 64.370 62.300 -0.110 0.000 1.064 203 V CB -0.267 31.418 31.823 -0.231 0.000 0.675 203 V HN 0.418 nan 8.190 nan 0.000 0.461 204 G N -1.689 106.993 108.800 -0.196 0.000 3.941 204 G HA2 0.094 4.054 3.960 0.000 0.000 0.222 204 G HA3 0.094 4.054 3.960 0.000 0.000 0.222 204 G C -0.186 174.791 174.900 0.128 0.000 1.118 204 G CA 0.282 45.343 45.100 -0.064 0.000 0.880 204 G HN 0.372 nan 8.290 nan 0.000 0.546 205 D N 1.618 122.065 120.400 0.080 0.000 2.540 205 D HA 0.575 5.216 4.640 0.000 0.000 0.251 205 D C 1.374 177.868 176.300 0.323 0.000 1.159 205 D CA -0.022 54.133 54.000 0.258 0.000 0.974 205 D CB 0.947 41.823 40.800 0.127 0.000 0.996 205 D HN 0.091 nan 8.370 nan 0.000 0.512 206 A N 2.906 125.864 122.820 0.230 0.000 2.081 206 A HA -0.136 4.184 4.320 0.000 0.000 0.214 206 A C 1.686 179.399 177.584 0.216 0.000 1.158 206 A CA 0.267 52.391 52.037 0.144 0.000 0.724 206 A CB -0.445 18.573 19.000 0.030 0.000 0.826 206 A HN 0.539 nan 8.150 nan 0.000 0.463 207 Y N 1.883 122.263 120.300 0.134 0.000 2.207 207 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 207 Y C 2.503 178.484 175.900 0.135 0.000 1.156 207 Y CA 1.793 59.955 58.100 0.102 0.000 1.182 207 Y CB -0.657 37.854 38.460 0.084 0.000 0.979 207 Y HN 0.761 nan 8.280 nan 0.000 0.521 208 H N -1.701 117.451 119.070 0.136 0.000 2.529 208 H HA 0.005 4.562 4.556 0.000 0.000 0.277 208 H C 2.114 177.504 175.328 0.102 0.000 0.999 208 H CA 1.254 57.326 56.048 0.041 0.000 1.256 208 H CB -0.899 28.876 29.762 0.022 0.000 1.402 208 H HN 0.230 nan 8.280 nan 0.000 0.566 209 V N 1.660 121.338 119.914 -0.392 0.000 2.287 209 V HA -0.206 3.914 4.120 0.000 0.000 0.248 209 V C 3.066 179.133 176.094 -0.046 0.000 1.053 209 V CA 2.037 64.151 62.300 -0.309 0.000 1.027 209 V CB -1.167 30.555 31.823 -0.167 0.000 0.646 209 V HN 0.658 nan 8.190 nan 0.000 0.447 210 G N -1.748 107.071 108.800 0.032 0.000 2.440 210 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 210 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 210 G C 1.524 176.508 174.900 0.140 0.000 1.154 210 G CA 0.855 46.014 45.100 0.098 0.000 0.767 210 G HN 0.606 nan 8.290 nan 0.000 0.552 211 W N 0.699 121.947 121.300 -0.088 0.000 2.539 211 W HA -0.021 4.639 4.660 0.000 0.000 0.299 211 W C 2.491 178.933 176.519 -0.128 0.000 1.165 211 W CA 1.253 58.540 57.345 -0.096 0.000 1.400 211 W CB -0.114 29.281 29.460 -0.108 0.000 1.123 211 W HN 0.182 nan 8.180 nan 0.000 0.533 212 T N -0.219 114.281 114.554 -0.090 0.000 2.684 212 T HA -0.208 4.142 4.350 0.000 0.000 0.267 212 T C 1.012 175.443 174.700 -0.448 0.000 1.036 212 T CA 1.315 63.244 62.100 -0.285 0.000 1.148 212 T CB -0.508 68.217 68.868 -0.238 0.000 0.863 212 T HN 0.132 nan 8.240 nan 0.000 0.436 213 H N 0.151 119.104 119.070 -0.194 0.000 2.519 213 H HA 0.555 5.111 4.556 0.000 0.000 0.289 213 H C 2.046 177.159 175.328 -0.359 0.000 1.040 213 H CA 0.183 56.040 56.048 -0.318 0.000 1.165 213 H CB -0.326 29.188 29.762 -0.412 0.000 1.462 213 H HN 0.330 nan 8.280 nan 0.000 0.555 214 A N 1.344 124.028 122.820 -0.226 0.000 1.896 214 A HA -0.292 4.029 4.320 0.000 0.000 0.220 214 A C 2.627 180.088 177.584 -0.205 0.000 1.206 214 A CA 2.617 54.523 52.037 -0.218 0.000 0.647 214 A CB -0.690 18.106 19.000 -0.340 0.000 0.828 214 A HN 0.530 nan 8.150 nan 0.000 0.455 215 S N -0.851 114.718 115.700 -0.218 0.000 2.368 215 S HA -0.116 4.355 4.470 0.000 0.000 0.224 215 S C 2.023 176.524 174.600 -0.164 0.000 1.029 215 S CA 1.634 59.731 58.200 -0.170 0.000 0.988 215 S CB -0.692 62.420 63.200 -0.147 0.000 0.838 215 S HN 0.476 nan 8.310 nan 0.000 0.462 216 S N 2.154 117.708 115.700 -0.243 0.000 2.387 216 S HA 0.174 4.645 4.470 0.000 0.000 0.226 216 S C 1.820 176.184 174.600 -0.393 0.000 1.026 216 S CA 1.048 59.046 58.200 -0.338 0.000 0.972 216 S CB -0.580 62.029 63.200 -0.986 0.000 0.814 216 S HN 0.415 nan 8.310 nan 0.000 0.477 217 L N 1.020 121.970 121.223 -0.455 0.000 1.989 217 L HA -0.142 4.198 4.340 0.000 0.000 0.211 217 L C 2.731 179.575 176.870 -0.042 0.000 1.071 217 L CA 1.581 56.308 54.840 -0.189 0.000 0.749 217 L CB -0.410 41.581 42.059 -0.113 0.000 0.890 217 L HN 0.229 nan 8.230 nan 0.000 0.431 218 R N -0.450 120.010 120.500 -0.067 0.000 2.096 218 R HA -0.126 4.214 4.340 0.000 0.000 0.235 218 R C 2.361 178.645 176.300 -0.026 0.000 1.127 218 R CA 1.712 57.790 56.100 -0.035 0.000 0.968 218 R CB -0.042 30.224 30.300 -0.056 0.000 0.861 218 R HN 0.213 nan 8.270 nan 0.000 0.440 219 S N -0.886 114.785 115.700 -0.048 0.000 2.377 219 S HA 0.008 4.478 4.470 0.000 0.000 0.223 219 S C 1.711 176.306 174.600 -0.009 0.000 1.030 219 S CA 1.015 59.175 58.200 -0.067 0.000 0.970 219 S CB 0.138 63.240 63.200 -0.163 0.000 0.830 219 S HN 0.648 nan 8.310 nan 0.000 0.473 220 G N -0.123 108.743 108.800 0.110 0.000 2.683 220 G HA2 0.107 4.067 3.960 0.000 0.000 0.213 220 G HA3 0.107 4.067 3.960 0.000 0.000 0.213 220 G C 0.217 175.228 174.900 0.184 0.000 1.142 220 G CA 0.300 45.547 45.100 0.245 0.000 0.793 220 G HN 0.378 nan 8.290 nan 0.000 0.534 221 E N 0.010 120.288 120.200 0.129 0.000 2.791 221 E HA -0.191 4.159 4.350 0.000 0.000 0.271 221 E C 1.013 177.674 176.600 0.103 0.000 1.044 221 E CA 0.584 57.042 56.400 0.096 0.000 0.814 221 E CB -1.833 27.909 29.700 0.070 0.000 1.400 221 E HN 0.628 nan 8.360 nan 0.000 0.423 222 S N -0.726 115.064 115.700 0.150 0.000 2.606 222 S HA 0.233 4.704 4.470 0.000 0.000 0.257 222 S C 1.801 176.390 174.600 -0.019 0.000 1.327 222 S CA -0.187 58.061 58.200 0.080 0.000 0.984 222 S CB 0.478 63.778 63.200 0.165 0.000 0.941 222 S HN 0.418 nan 8.310 nan 0.000 0.576 223 I N -2.530 117.919 120.570 -0.202 0.000 2.454 223 I HA -0.032 4.138 4.170 0.000 0.000 0.254 223 I C 0.953 176.987 176.117 -0.138 0.000 1.156 223 I CA 1.364 62.525 61.300 -0.233 0.000 1.433 223 I CB -0.731 37.054 38.000 -0.359 0.000 1.082 223 I HN 0.407 nan 8.210 nan 0.000 0.432 224 F N 1.350 121.336 119.950 0.059 0.000 2.731 224 F HA 0.174 4.701 4.527 0.000 0.000 0.304 224 F C 2.550 178.401 175.800 0.084 0.000 1.133 224 F CA 0.036 58.074 58.000 0.062 0.000 1.380 224 F CB -1.121 37.906 39.000 0.045 0.000 1.079 224 F HN 0.080 nan 8.300 nan 0.000 0.550 225 S N 0.323 116.141 115.700 0.197 0.000 2.442 225 S HA -0.181 4.289 4.470 0.000 0.000 0.236 225 S C 2.324 176.989 174.600 0.110 0.000 1.007 225 S CA 1.532 59.815 58.200 0.138 0.000 0.965 225 S CB -0.435 62.824 63.200 0.098 0.000 0.773 225 S HN 0.470 nan 8.310 nan 0.000 0.504 226 S N 1.076 116.848 115.700 0.120 0.000 2.474 226 S HA 0.089 4.559 4.470 0.000 0.000 0.235 226 S C 1.640 176.300 174.600 0.099 0.000 0.997 226 S CA 0.643 58.902 58.200 0.098 0.000 0.949 226 S CB -0.658 62.602 63.200 0.100 0.000 0.766 226 S HN 0.606 nan 8.310 nan 0.000 0.517 227 L N 1.178 122.471 121.223 0.118 0.000 2.395 227 L HA 0.219 4.559 4.340 0.000 0.000 0.218 227 L C 1.566 178.492 176.870 0.093 0.000 1.130 227 L CA 0.139 55.043 54.840 0.106 0.000 0.826 227 L CB -1.017 41.106 42.059 0.107 0.000 0.941 227 L HN 0.352 nan 8.230 nan 0.000 0.451 228 A N 0.942 123.803 122.820 0.068 0.000 2.583 228 A HA 0.259 4.579 4.320 0.000 0.000 0.249 228 A C 1.504 179.123 177.584 0.059 0.000 1.035 228 A CA 0.769 52.823 52.037 0.028 0.000 0.777 228 A CB -0.621 18.378 19.000 -0.002 0.000 0.942 228 A HN 0.637 nan 8.150 nan 0.000 0.516 229 G N 2.679 111.517 108.800 0.064 0.000 2.198 229 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 229 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 229 G C 0.342 175.482 174.900 0.401 0.000 1.025 229 G CA 0.546 45.758 45.100 0.187 0.000 0.769 229 G HN 1.657 nan 8.290 nan 0.000 0.507 230 N N -2.509 116.374 118.700 0.306 0.000 2.721 230 N HA -0.252 4.488 4.740 0.000 0.000 0.249 230 N C 1.532 177.126 175.510 0.140 0.000 1.072 230 N CA 1.793 54.965 53.050 0.204 0.000 0.710 230 N CB -1.348 37.232 38.487 0.156 0.000 0.993 230 N HN 1.512 nan 8.380 nan 0.000 0.547 231 A N -1.196 121.699 122.820 0.125 0.000 2.014 231 A HA 0.440 4.760 4.320 0.000 0.000 0.218 231 A C 1.028 178.657 177.584 0.075 0.000 1.163 231 A CA 1.698 53.790 52.037 0.091 0.000 0.652 231 A CB 0.263 19.310 19.000 0.079 0.000 0.808 231 A HN 0.772 nan 8.150 nan 0.000 0.449 232 A N -1.486 121.382 122.820 0.081 0.000 2.549 232 A HA 0.611 4.932 4.320 0.000 0.000 0.297 232 A C -1.178 176.451 177.584 0.075 0.000 1.061 232 A CA -0.503 51.577 52.037 0.071 0.000 0.690 232 A CB 0.785 19.828 19.000 0.071 0.000 1.287 232 A HN 0.613 nan 8.150 nan 0.000 0.402 233 L N 2.334 123.595 121.223 0.063 0.000 2.325 233 L HA 0.703 5.043 4.340 0.000 0.000 0.279 233 L C -2.155 174.749 176.870 0.057 0.000 1.054 233 L CA -1.520 53.354 54.840 0.058 0.000 0.804 233 L CB 0.692 42.777 42.059 0.042 0.000 1.200 233 L HN 0.528 nan 8.230 nan 0.000 0.436 234 P HA 0.118 nan 4.420 nan 0.000 0.267 234 P C -2.446 174.892 177.300 0.063 0.000 1.195 234 P CA -0.469 62.668 63.100 0.062 0.000 0.773 234 P CB -0.379 31.349 31.700 0.047 0.000 0.837 235 P HA 0.006 nan 4.420 nan 0.000 0.272 235 P C -0.321 177.020 177.300 0.068 0.000 1.248 235 P CA -0.052 63.090 63.100 0.070 0.000 0.799 235 P CB 0.227 31.976 31.700 0.082 0.000 0.997 236 E N 0.697 120.931 120.200 0.057 0.000 2.452 236 E HA 0.201 4.552 4.350 0.000 0.000 0.261 236 E C 0.968 177.617 176.600 0.082 0.000 0.987 236 E CA 1.135 57.569 56.400 0.057 0.000 0.926 236 E CB -0.969 28.757 29.700 0.043 0.000 0.934 236 E HN 0.709 nan 8.360 nan 0.000 0.452 237 G N 3.118 111.977 108.800 0.098 0.000 2.283 237 G HA2 -0.283 3.678 3.960 0.000 0.000 0.280 237 G HA3 -0.283 3.678 3.960 0.000 0.000 0.280 237 G C 0.847 175.904 174.900 0.263 0.000 1.029 237 G CA 0.790 45.983 45.100 0.154 0.000 0.840 237 G HN 0.939 nan 8.290 nan 0.000 0.505 238 A N -1.260 121.694 122.820 0.225 0.000 2.119 238 A HA 0.591 4.911 4.320 0.000 0.000 0.217 238 A C 1.736 179.512 177.584 0.319 0.000 1.153 238 A CA 1.827 54.030 52.037 0.277 0.000 0.692 238 A CB 0.096 19.189 19.000 0.155 0.000 0.799 238 A HN 2.237 nan 8.150 nan 0.000 0.458 239 G N -1.830 107.089 108.800 0.199 0.000 2.348 239 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 239 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 239 G C -1.336 173.505 174.900 -0.097 0.000 1.258 239 G CA -0.000 45.024 45.100 -0.126 0.000 0.868 239 G HN 0.814 nan 8.290 nan 0.000 0.488 240 L N -2.984 118.105 121.223 -0.223 0.000 2.630 240 L HA 0.861 5.201 4.340 0.000 0.000 0.258 240 L C -1.301 175.484 176.870 -0.141 0.000 1.072 240 L CA -1.108 53.642 54.840 -0.151 0.000 0.885 240 L CB 0.864 42.812 42.059 -0.185 0.000 1.502 240 L HN 0.763 nan 8.230 nan 0.000 0.406 241 Q N 1.152 120.898 119.800 -0.091 0.000 2.397 241 Q HA 0.816 5.156 4.340 0.000 0.000 0.275 241 Q C -0.977 174.979 176.000 -0.073 0.000 1.090 241 Q CA -0.646 55.113 55.803 -0.073 0.000 0.809 241 Q CB 3.019 31.754 28.738 -0.005 0.000 1.362 241 Q HN 0.723 nan 8.270 nan 0.000 0.431 242 M N -1.250 118.283 119.600 -0.111 0.000 2.618 242 M HA 0.846 5.326 4.480 0.000 0.000 0.281 242 M C -0.964 175.337 176.300 0.002 0.000 1.267 242 M CA -0.434 54.822 55.300 -0.072 0.000 0.845 242 M CB 2.247 34.696 32.600 -0.252 0.000 1.732 242 M HN 0.463 nan 8.290 nan 0.000 0.461 243 T N -0.201 114.418 114.554 0.110 0.000 2.762 243 T HA 0.928 5.278 4.350 0.000 0.000 0.301 243 T C -1.590 173.252 174.700 0.237 0.000 1.299 243 T CA 0.143 62.334 62.100 0.152 0.000 1.005 243 T CB 1.301 70.286 68.868 0.194 0.000 1.377 243 T HN 1.545 nan 8.240 nan 0.000 0.504 244 S N 0.570 116.330 115.700 0.099 0.000 2.638 244 S HA 0.483 4.953 4.470 0.000 0.000 0.274 244 S C 0.836 174.994 174.600 -0.737 0.000 1.157 244 S CA -0.719 57.387 58.200 -0.158 0.000 0.826 244 S CB 1.728 64.874 63.200 -0.090 0.000 1.139 244 S HN 0.899 nan 8.310 nan 0.000 0.474 245 K N -0.275 119.235 120.400 -1.484 0.000 2.063 245 K HA -0.112 4.208 4.320 0.000 0.000 0.208 245 K C 0.506 176.523 176.600 -0.971 0.000 1.048 245 K CA 1.752 56.894 56.287 -1.907 0.000 0.928 245 K CB -0.370 30.994 32.500 -1.893 0.000 0.713 245 K HN 0.735 nan 8.250 nan 0.000 0.442 246 Y N -0.728 119.280 120.300 -0.487 0.000 2.493 246 Y HA 0.217 4.767 4.550 0.000 0.000 0.275 246 Y C 1.303 176.816 175.900 -0.644 0.000 1.183 246 Y CA 0.380 58.215 58.100 -0.442 0.000 1.258 246 Y CB 0.991 39.088 38.460 -0.605 0.000 1.108 246 Y HN 0.403 nan 8.280 nan 0.000 0.521 247 G N -0.997 107.559 108.800 -0.407 0.000 2.232 247 G HA2 -0.271 3.689 3.960 0.000 0.000 0.226 247 G HA3 -0.271 3.689 3.960 0.000 0.000 0.226 247 G C 0.426 175.339 174.900 0.022 0.000 0.996 247 G CA 0.068 44.943 45.100 -0.376 0.000 0.626 247 G HN 0.216 nan 8.290 nan 0.000 0.509 248 S N 0.672 116.371 115.700 -0.002 0.000 2.572 248 S HA 0.597 5.067 4.470 0.000 0.000 0.279 248 S C 0.652 175.294 174.600 0.071 0.000 1.341 248 S CA 0.670 58.927 58.200 0.095 0.000 1.043 248 S CB 1.468 64.663 63.200 -0.008 0.000 0.887 248 S HN 1.719 nan 8.310 nan 0.000 0.516 249 G N 0.780 109.629 108.800 0.082 0.000 2.559 249 G HA2 0.661 4.621 3.960 0.000 0.000 0.291 249 G HA3 0.661 4.621 3.960 0.000 0.000 0.291 249 G C -1.364 173.529 174.900 -0.010 0.000 1.424 249 G CA -0.839 44.278 45.100 0.028 0.000 0.786 249 G HN 0.776 nan 8.290 nan 0.000 0.485 250 M N -0.690 118.867 119.600 -0.072 0.000 2.643 250 M HA 0.708 5.189 4.480 0.000 0.000 0.276 250 M C -0.495 175.737 176.300 -0.113 0.000 1.200 250 M CA -0.816 54.434 55.300 -0.082 0.000 0.863 250 M CB 1.618 34.162 32.600 -0.094 0.000 1.711 250 M HN 1.177 nan 8.290 nan 0.000 0.492 251 G N 0.864 109.615 108.800 -0.082 0.000 2.412 251 G HA2 0.648 4.608 3.960 0.000 0.000 0.318 251 G HA3 0.648 4.608 3.960 0.000 0.000 0.318 251 G C -1.301 173.525 174.900 -0.124 0.000 1.146 251 G CA -0.745 44.298 45.100 -0.096 0.000 0.882 251 G HN 0.614 nan 8.290 nan 0.000 0.501 252 V N 2.104 121.905 119.914 -0.187 0.000 2.483 252 V HA 0.380 4.500 4.120 0.000 0.000 0.297 252 V C -0.225 175.680 176.094 -0.315 0.000 1.027 252 V CA -0.529 61.609 62.300 -0.270 0.000 0.855 252 V CB 1.464 33.023 31.823 -0.440 0.000 0.995 252 V HN 0.583 nan 8.190 nan 0.000 0.424 253 L N 4.304 125.427 121.223 -0.167 0.000 2.295 253 L HA 0.451 4.791 4.340 0.000 0.000 0.281 253 L C -0.481 176.425 176.870 0.060 0.000 1.018 253 L CA -0.298 54.492 54.840 -0.082 0.000 0.841 253 L CB 1.129 43.141 42.059 -0.080 0.000 1.218 253 L HN 0.645 nan 8.230 nan 0.000 0.424 254 W N 4.009 125.396 121.300 0.144 0.000 2.343 254 W HA -0.029 4.631 4.660 0.000 0.000 0.337 254 W C 0.867 177.497 176.519 0.184 0.000 1.320 254 W CA 0.244 57.684 57.345 0.158 0.000 1.290 254 W CB 0.294 29.829 29.460 0.125 0.000 1.206 254 W HN 0.661 nan 8.180 nan 0.000 0.565 255 D N 0.624 121.312 120.400 0.480 0.000 2.946 255 D HA -0.156 4.485 4.640 0.000 0.000 0.202 255 D C 0.985 177.468 176.300 0.306 0.000 1.068 255 D CA 1.635 55.841 54.000 0.343 0.000 1.011 255 D CB -1.668 39.298 40.800 0.276 0.000 1.105 255 D HN 0.658 nan 8.370 nan 0.000 0.425 256 G N 0.366 109.378 108.800 0.353 0.000 3.353 256 G HA2 0.117 4.077 3.960 0.000 0.000 0.247 256 G HA3 0.117 4.077 3.960 0.000 0.000 0.247 256 G C 0.736 175.767 174.900 0.219 0.000 1.025 256 G CA -0.136 45.142 45.100 0.297 0.000 1.863 256 G HN 0.362 nan 8.290 nan 0.000 0.635 257 Y N 1.483 121.834 120.300 0.086 0.000 2.352 257 Y HA -0.170 4.380 4.550 0.000 0.000 0.292 257 Y C 2.657 178.590 175.900 0.054 0.000 1.136 257 Y CA 1.774 59.912 58.100 0.063 0.000 1.227 257 Y CB 0.345 38.828 38.460 0.038 0.000 0.991 257 Y HN 0.423 nan 8.280 nan 0.000 0.545 258 S N -1.024 114.679 115.700 0.006 0.000 2.528 258 S HA 0.275 4.746 4.470 0.000 0.000 0.219 258 S C 1.685 176.204 174.600 -0.135 0.000 0.985 258 S CA 0.310 58.479 58.200 -0.051 0.000 0.914 258 S CB -0.803 62.391 63.200 -0.011 0.000 0.776 258 S HN 0.789 nan 8.310 nan 0.000 0.526 259 G N 1.920 110.528 108.800 -0.320 0.000 2.634 259 G HA2 -0.406 3.554 3.960 0.000 0.000 0.309 259 G HA3 -0.406 3.554 3.960 0.000 0.000 0.309 259 G C 0.905 175.419 174.900 -0.642 0.000 1.265 259 G CA 1.685 46.510 45.100 -0.459 0.000 0.998 259 G HN 1.382 nan 8.290 nan 0.000 0.551 260 V N -1.196 118.313 119.914 -0.676 0.000 3.380 260 V HA 0.217 4.337 4.120 0.000 0.000 0.268 260 V C 1.223 176.921 176.094 -0.660 0.000 1.168 260 V CA 1.548 63.250 62.300 -0.997 0.000 1.156 260 V CB -0.806 30.042 31.823 -1.625 0.000 0.785 260 V HN 0.655 nan 8.190 nan 0.000 0.487 261 H N 1.487 120.392 119.070 -0.275 0.000 2.764 261 H HA 0.413 4.969 4.556 0.000 0.000 0.341 261 H C 0.669 175.985 175.328 -0.020 0.000 1.072 261 H CA 0.274 56.243 56.048 -0.132 0.000 1.444 261 H CB 1.223 30.911 29.762 -0.123 0.000 1.458 261 H HN 0.392 nan 8.280 nan 0.000 0.572 262 S N 1.140 116.959 115.700 0.198 0.000 2.596 262 S HA 0.133 4.604 4.470 0.000 0.000 0.260 262 S C 1.567 176.243 174.600 0.125 0.000 1.336 262 S CA -0.117 58.202 58.200 0.198 0.000 0.993 262 S CB 0.886 64.232 63.200 0.244 0.000 0.923 262 S HN 0.785 nan 8.310 nan 0.000 0.567 263 A N 1.435 124.316 122.820 0.102 0.000 2.084 263 A HA -0.193 4.128 4.320 0.000 0.000 0.221 263 A C 1.621 179.238 177.584 0.055 0.000 1.161 263 A CA 1.991 54.069 52.037 0.067 0.000 0.653 263 A CB -0.944 18.090 19.000 0.058 0.000 0.802 263 A HN 0.897 nan 8.150 nan 0.000 0.457 264 D N -0.254 120.181 120.400 0.060 0.000 2.263 264 D HA -0.122 4.518 4.640 0.000 0.000 0.208 264 D C 1.309 177.624 176.300 0.025 0.000 0.971 264 D CA 0.993 55.017 54.000 0.041 0.000 0.867 264 D CB -0.397 40.428 40.800 0.041 0.000 0.929 264 D HN 0.492 nan 8.370 nan 0.000 0.492 265 L N -0.349 120.890 121.223 0.025 0.000 2.731 265 L HA 0.158 4.498 4.340 0.000 0.000 0.240 265 L C 1.973 178.851 176.870 0.014 0.000 1.120 265 L CA -0.103 54.731 54.840 -0.010 0.000 0.913 265 L CB 0.639 42.649 42.059 -0.082 0.000 1.213 265 L HN -0.109 nan 8.230 nan 0.000 0.515 266 V N 1.171 121.106 119.914 0.036 0.000 2.261 266 V HA -0.161 3.959 4.120 0.000 0.000 0.246 266 V C -0.254 175.877 176.094 0.062 0.000 1.047 266 V CA 2.089 64.415 62.300 0.044 0.000 1.015 266 V CB -1.346 30.497 31.823 0.032 0.000 0.642 266 V HN 0.321 nan 8.190 nan 0.000 0.446 267 P HA -0.188 nan 4.420 nan 0.000 0.215 267 P C 1.677 179.025 177.300 0.079 0.000 1.157 267 P CA 1.645 64.781 63.100 0.060 0.000 0.868 267 P CB 0.029 31.756 31.700 0.046 0.000 0.788 268 E N -0.396 119.847 120.200 0.071 0.000 2.077 268 E HA -0.153 4.197 4.350 0.000 0.000 0.193 268 E C 1.948 178.642 176.600 0.156 0.000 0.989 268 E CA 0.896 57.350 56.400 0.090 0.000 0.800 268 E CB -0.526 29.202 29.700 0.046 0.000 0.746 268 E HN 0.115 nan 8.360 nan 0.000 0.452 269 L N 0.095 121.410 121.223 0.153 0.000 2.027 269 L HA -0.181 4.160 4.340 0.000 0.000 0.206 269 L C 2.706 179.826 176.870 0.416 0.000 1.074 269 L CA 0.767 55.789 54.840 0.303 0.000 0.745 269 L CB -0.372 41.792 42.059 0.175 0.000 0.898 269 L HN 0.295 nan 8.230 nan 0.000 0.433 270 M N -0.428 119.328 119.600 0.261 0.000 2.202 270 M HA -0.167 4.313 4.480 0.000 0.000 0.262 270 M C 2.498 178.859 176.300 0.101 0.000 1.063 270 M CA 1.824 57.236 55.300 0.187 0.000 1.097 270 M CB -1.319 31.356 32.600 0.125 0.000 1.382 270 M HN 0.309 nan 8.290 nan 0.000 0.413 271 A N -0.423 122.467 122.820 0.117 0.000 1.873 271 A HA -0.172 4.148 4.320 0.000 0.000 0.215 271 A C 2.135 179.760 177.584 0.068 0.000 1.186 271 A CA 1.188 53.273 52.037 0.080 0.000 0.616 271 A CB -1.019 18.035 19.000 0.091 0.000 0.823 271 A HN 0.404 nan 8.150 nan 0.000 0.442 272 F N 1.019 120.974 119.950 0.007 0.000 2.075 272 F HA -0.024 4.503 4.527 0.000 0.000 0.297 272 F C 2.382 178.112 175.800 -0.117 0.000 1.113 272 F CA 1.735 59.737 58.000 0.004 0.000 1.218 272 F CB -0.623 38.441 39.000 0.105 0.000 0.984 272 F HN 0.222 nan 8.300 nan 0.000 0.472 273 G N -0.527 108.124 108.800 -0.248 0.000 2.421 273 G HA2 -0.217 3.744 3.960 0.000 0.000 0.216 273 G HA3 -0.217 3.744 3.960 0.000 0.000 0.216 273 G C 1.912 176.630 174.900 -0.303 0.000 1.171 273 G CA 0.690 45.282 45.100 -0.846 0.000 0.775 273 G HN 0.611 nan 8.290 nan 0.000 0.543 274 G N 1.045 109.725 108.800 -0.199 0.000 2.422 274 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 274 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 274 G C 2.029 176.871 174.900 -0.097 0.000 1.146 274 G CA 1.550 46.598 45.100 -0.087 0.000 0.769 274 G HN 0.657 nan 8.290 nan 0.000 0.547 275 A N 0.528 123.258 122.820 -0.150 0.000 1.898 275 A HA 0.024 4.345 4.320 0.000 0.000 0.216 275 A C 2.215 179.667 177.584 -0.220 0.000 1.181 275 A CA 2.069 53.999 52.037 -0.179 0.000 0.620 275 A CB -0.372 18.494 19.000 -0.223 0.000 0.819 275 A HN 0.391 nan 8.150 nan 0.000 0.442 276 K N -0.592 119.632 120.400 -0.293 0.000 2.103 276 K HA -0.172 4.148 4.320 0.000 0.000 0.204 276 K C 2.313 178.759 176.600 -0.257 0.000 1.052 276 K CA 1.366 57.459 56.287 -0.323 0.000 0.945 276 K CB -0.181 32.065 32.500 -0.423 0.000 0.722 276 K HN 0.624 nan 8.250 nan 0.000 0.443 277 Q N 0.696 120.437 119.800 -0.100 0.000 2.112 277 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 277 Q C 1.796 177.761 176.000 -0.059 0.000 0.987 277 Q CA 2.082 57.877 55.803 -0.013 0.000 0.858 277 Q CB -0.031 28.762 28.738 0.092 0.000 0.905 277 Q HN 0.254 nan 8.270 nan 0.000 0.420 278 E N 0.295 120.451 120.200 -0.072 0.000 2.051 278 E HA -0.177 4.173 4.350 0.000 0.000 0.192 278 E C 1.965 178.516 176.600 -0.082 0.000 0.991 278 E CA 1.540 57.900 56.400 -0.066 0.000 0.799 278 E CB 0.027 29.687 29.700 -0.066 0.000 0.748 278 E HN 0.319 nan 8.360 nan 0.000 0.449 279 R N -0.207 120.226 120.500 -0.112 0.000 2.081 279 R HA -0.071 4.269 4.340 0.000 0.000 0.235 279 R C 2.552 178.781 176.300 -0.118 0.000 1.131 279 R CA 1.402 57.433 56.100 -0.115 0.000 0.960 279 R CB -0.478 29.739 30.300 -0.138 0.000 0.856 279 R HN 0.273 nan 8.270 nan 0.000 0.436 280 L N 1.076 122.211 121.223 -0.147 0.000 2.201 280 L HA -0.150 4.190 4.340 0.000 0.000 0.212 280 L C 1.843 178.647 176.870 -0.109 0.000 1.105 280 L CA 0.697 55.447 54.840 -0.150 0.000 0.775 280 L CB -0.537 41.404 42.059 -0.196 0.000 0.913 280 L HN 0.199 nan 8.230 nan 0.000 0.440 281 N N 0.915 119.568 118.700 -0.077 0.000 2.091 281 N HA -0.221 4.520 4.740 0.000 0.000 0.193 281 N C 1.674 177.146 175.510 -0.062 0.000 1.021 281 N CA 1.486 54.502 53.050 -0.055 0.000 0.862 281 N CB -0.173 38.290 38.487 -0.040 0.000 1.018 281 N HN 0.439 nan 8.380 nan 0.000 0.429 282 K N 0.362 120.722 120.400 -0.067 0.000 2.217 282 K HA 0.002 4.322 4.320 0.000 0.000 0.202 282 K C 1.462 178.019 176.600 -0.071 0.000 1.051 282 K CA 0.701 56.952 56.287 -0.060 0.000 0.952 282 K CB 0.200 32.667 32.500 -0.056 0.000 0.736 282 K HN 0.177 nan 8.250 nan 0.000 0.453 283 E N 0.608 120.751 120.200 -0.095 0.000 2.099 283 E HA 0.003 4.353 4.350 0.000 0.000 0.191 283 E C 1.961 178.466 176.600 -0.158 0.000 0.962 283 E CA 0.880 57.211 56.400 -0.115 0.000 0.826 283 E CB 0.270 29.894 29.700 -0.127 0.000 0.788 283 E HN 0.447 nan 8.360 nan 0.000 0.461 284 I N -3.374 117.082 120.570 -0.191 0.000 4.240 284 I HA 0.496 4.667 4.170 0.000 0.000 0.331 284 I C 0.616 176.651 176.117 -0.135 0.000 1.381 284 I CA 0.114 61.272 61.300 -0.237 0.000 1.136 284 I CB 0.952 38.690 38.000 -0.437 0.000 1.137 284 I HN 0.013 nan 8.210 nan 0.000 0.411 285 G N 1.785 110.532 108.800 -0.089 0.000 2.663 285 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 285 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 285 G C -0.486 174.398 174.900 -0.025 0.000 1.246 285 G CA -0.040 45.033 45.100 -0.045 0.000 0.795 285 G HN 0.164 nan 8.290 nan 0.000 0.627 286 D N -0.423 119.971 120.400 -0.009 0.000 2.117 286 D HA -0.074 4.566 4.640 0.000 0.000 0.197 286 D C 2.756 179.081 176.300 0.042 0.000 0.987 286 D CA 1.624 55.627 54.000 0.006 0.000 0.829 286 D CB -0.155 40.641 40.800 -0.006 0.000 0.961 286 D HN 0.366 nan 8.370 nan 0.000 0.460 287 V N 0.969 120.918 119.914 0.059 0.000 2.295 287 V HA -0.219 3.901 4.120 0.000 0.000 0.246 287 V C 2.426 178.639 176.094 0.198 0.000 1.049 287 V CA 1.660 64.047 62.300 0.147 0.000 1.024 287 V CB -0.331 31.587 31.823 0.159 0.000 0.648 287 V HN 0.147 nan 8.190 nan 0.000 0.447 288 R N 0.009 120.551 120.500 0.069 0.000 2.115 288 R HA 0.002 4.342 4.340 0.000 0.000 0.226 288 R C 2.415 178.745 176.300 0.049 0.000 1.100 288 R CA 1.197 57.267 56.100 -0.050 0.000 0.980 288 R CB -0.540 29.615 30.300 -0.242 0.000 0.875 288 R HN 0.521 nan 8.270 nan 0.000 0.445 289 A N 1.375 124.227 122.820 0.053 0.000 1.933 289 A HA -0.194 4.126 4.320 0.000 0.000 0.218 289 A C 2.141 179.867 177.584 0.238 0.000 1.175 289 A CA 1.281 53.381 52.037 0.104 0.000 0.628 289 A CB -0.428 18.589 19.000 0.028 0.000 0.814 289 A HN 0.204 nan 8.150 nan 0.000 0.444 290 R N -0.419 120.221 120.500 0.234 0.000 2.075 290 R HA -0.022 4.319 4.340 0.000 0.000 0.232 290 R C 1.947 178.517 176.300 0.450 0.000 1.126 290 R CA 1.428 57.720 56.100 0.320 0.000 0.963 290 R CB -0.358 30.106 30.300 0.273 0.000 0.858 290 R HN 0.557 nan 8.270 nan 0.000 0.435 291 I N 0.321 121.170 120.570 0.465 0.000 2.208 291 I HA -0.346 3.824 4.170 0.000 0.000 0.245 291 I C 2.229 178.505 176.117 0.265 0.000 1.097 291 I CA 1.454 62.968 61.300 0.356 0.000 1.363 291 I CB -0.526 37.614 38.000 0.234 0.000 1.051 291 I HN 0.288 nan 8.210 nan 0.000 0.413 292 Y N 3.247 123.649 120.300 0.169 0.000 2.102 292 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 292 Y C 2.128 178.184 175.900 0.260 0.000 1.178 292 Y CA 2.055 60.261 58.100 0.176 0.000 1.146 292 Y CB -0.317 38.215 38.460 0.120 0.000 0.968 292 Y HN 0.208 nan 8.280 nan 0.000 0.504 293 R N 0.407 120.837 120.500 -0.117 0.000 2.586 293 R HA 0.404 4.744 4.340 0.000 0.000 0.306 293 R C -0.791 175.638 176.300 0.215 0.000 1.079 293 R CA -0.085 55.970 56.100 -0.075 0.000 1.083 293 R CB -0.479 29.740 30.300 -0.135 0.000 1.306 293 R HN 0.036 nan 8.270 nan 0.000 0.567 294 S N 0.169 115.994 115.700 0.208 0.000 2.537 294 S HA 0.219 4.689 4.470 0.000 0.000 0.301 294 S C -1.108 173.606 174.600 0.189 0.000 1.092 294 S CA -0.693 57.652 58.200 0.242 0.000 1.048 294 S CB 0.950 64.281 63.200 0.218 0.000 1.053 294 S HN 0.384 nan 8.310 nan 0.000 0.501 295 H N 3.039 122.185 119.070 0.127 0.000 2.955 295 H HA 0.251 4.807 4.556 0.000 0.000 0.290 295 H C -1.063 174.284 175.328 0.032 0.000 1.047 295 H CA 0.120 56.233 56.048 0.108 0.000 1.484 295 H CB 0.096 30.008 29.762 0.250 0.000 1.501 295 H HN 0.398 nan 8.280 nan 0.000 0.521 296 L N 6.544 127.671 121.223 -0.160 0.000 2.280 296 L HA 0.186 4.526 4.340 0.000 0.000 0.287 296 L C 0.316 177.094 176.870 -0.153 0.000 1.023 296 L CA -0.929 53.854 54.840 -0.094 0.000 0.819 296 L CB 1.132 43.194 42.059 0.005 0.000 1.212 296 L HN 0.652 nan 8.230 nan 0.000 0.420 297 N N 3.186 121.842 118.700 -0.074 0.000 2.457 297 N HA 0.243 4.983 4.740 0.000 0.000 0.250 297 N C -1.088 174.440 175.510 0.030 0.000 0.982 297 N CA -0.419 52.619 53.050 -0.020 0.000 0.941 297 N CB 1.864 40.332 38.487 -0.032 0.000 1.120 297 N HN 0.494 nan 8.380 nan 0.000 0.505 298 C N 2.059 121.417 119.300 0.096 0.000 2.626 298 C HA 0.644 5.104 4.460 0.000 0.000 0.310 298 C C -0.445 174.620 174.990 0.125 0.000 1.191 298 C CA -0.048 59.015 59.018 0.076 0.000 1.517 298 C CB 1.118 28.885 27.740 0.045 0.000 2.102 298 C HN 0.769 nan 8.230 nan 0.000 0.479 299 T N 4.534 119.156 114.554 0.113 0.000 2.786 299 T HA 0.402 4.753 4.350 0.000 0.000 0.283 299 T C -0.448 174.352 174.700 0.166 0.000 0.992 299 T CA -0.236 61.957 62.100 0.154 0.000 0.954 299 T CB 1.265 70.239 68.868 0.177 0.000 0.934 299 T HN 0.595 nan 8.240 nan 0.000 0.440 300 V N 5.050 125.047 119.914 0.139 0.000 2.387 300 V HA 0.217 4.337 4.120 0.000 0.000 0.260 300 V C 0.333 176.614 176.094 0.311 0.000 1.054 300 V CA -0.736 61.666 62.300 0.170 0.000 0.967 300 V CB -0.636 31.262 31.823 0.124 0.000 1.036 300 V HN 0.825 nan 8.190 nan 0.000 0.481 301 F N 9.974 130.042 119.950 0.195 0.000 2.623 301 F HA 0.114 4.641 4.527 0.000 0.000 0.386 301 F C -1.049 174.923 175.800 0.286 0.000 1.068 301 F CA -0.810 57.326 58.000 0.226 0.000 1.265 301 F CB 1.029 40.063 39.000 0.057 0.000 1.026 301 F HN 0.391 nan 8.300 nan 0.000 0.568 302 P HA -0.022 nan 4.420 nan 0.000 0.223 302 P C -0.225 177.121 177.300 0.076 0.000 1.148 302 P CA 0.814 63.511 63.100 -0.671 0.000 0.870 302 P CB 0.278 31.313 31.700 -1.108 0.000 0.859 303 N N -0.649 118.122 118.700 0.119 0.000 2.377 303 N HA 0.039 4.779 4.740 0.000 0.000 0.259 303 N C -0.628 175.002 175.510 0.201 0.000 1.332 303 N CA -0.312 52.941 53.050 0.337 0.000 0.877 303 N CB -0.833 37.795 38.487 0.235 0.000 1.299 303 N HN 0.068 nan 8.380 nan 0.000 0.501 304 N N 0.269 119.040 118.700 0.118 0.000 2.372 304 N HA 0.317 5.057 4.740 0.000 0.000 0.285 304 N C -1.271 174.134 175.510 -0.174 0.000 1.008 304 N CA -0.095 52.870 53.050 -0.141 0.000 0.880 304 N CB 1.245 39.733 38.487 0.001 0.000 1.239 304 N HN -0.017 nan 8.380 nan 0.000 0.484 305 S N 2.643 118.080 115.700 -0.438 0.000 2.634 305 S HA 0.730 5.200 4.470 0.000 0.000 0.296 305 S C -0.620 173.725 174.600 -0.426 0.000 1.104 305 S CA -0.812 57.234 58.200 -0.257 0.000 0.920 305 S CB 1.792 64.942 63.200 -0.083 0.000 1.111 305 S HN 0.725 nan 8.310 nan 0.000 0.493 306 M N 0.458 120.032 119.600 -0.044 0.000 2.603 306 M HA 0.577 5.058 4.480 0.000 0.000 0.275 306 M C -2.441 173.991 176.300 0.221 0.000 1.226 306 M CA -0.824 54.510 55.300 0.056 0.000 0.870 306 M CB 1.258 33.917 32.600 0.099 0.000 1.716 306 M HN 0.436 nan 8.290 nan 0.000 0.482 307 L N 2.644 123.960 121.223 0.154 0.000 2.345 307 L HA 0.479 4.820 4.340 0.000 0.000 0.274 307 L C 0.281 177.072 176.870 -0.131 0.000 0.999 307 L CA -0.745 54.052 54.840 -0.072 0.000 0.849 307 L CB 1.830 43.848 42.059 -0.068 0.000 1.220 307 L HN 0.964 nan 8.230 nan 0.000 0.422 308 T N -2.550 111.911 114.554 -0.156 0.000 2.860 308 T HA 0.245 4.596 4.350 0.000 0.000 0.299 308 T C 1.193 175.781 174.700 -0.187 0.000 1.045 308 T CA -0.082 61.971 62.100 -0.079 0.000 1.071 308 T CB 1.439 70.326 68.868 0.033 0.000 0.985 308 T HN 0.879 nan 8.240 nan 0.000 0.537 309 C N 0.603 119.808 119.300 -0.158 0.000 5.885 309 C HA -0.270 4.190 4.460 0.000 0.000 0.328 309 C C 2.770 177.664 174.990 -0.160 0.000 2.432 309 C CA 1.076 59.918 59.018 -0.293 0.000 2.196 309 C CB -2.325 25.295 27.740 -0.201 0.000 3.235 309 C HN 0.995 nan 8.230 nan 0.000 0.261 310 S N 0.239 115.933 115.700 -0.009 0.000 2.400 310 S HA 0.215 4.685 4.470 0.000 0.000 0.232 310 S C 1.664 176.328 174.600 0.106 0.000 1.025 310 S CA 2.501 60.703 58.200 0.003 0.000 0.993 310 S CB -0.476 62.701 63.200 -0.039 0.000 0.808 310 S HN 2.204 nan 8.310 nan 0.000 0.478 311 G N 0.558 109.372 108.800 0.023 0.000 2.149 311 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 311 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 311 G C -0.031 174.922 174.900 0.088 0.000 1.018 311 G CA 0.081 45.205 45.100 0.040 0.000 0.728 311 G HN 0.436 nan 8.290 nan 0.000 0.508 312 V N 0.224 120.197 119.914 0.099 0.000 2.465 312 V HA 0.718 4.838 4.120 0.000 0.000 0.279 312 V C -0.077 176.150 176.094 0.221 0.000 1.045 312 V CA -0.392 61.992 62.300 0.141 0.000 0.938 312 V CB 1.482 33.390 31.823 0.142 0.000 0.986 312 V HN 0.327 nan 8.190 nan 0.000 0.467 313 F N 5.232 125.195 119.950 0.021 0.000 2.536 313 F HA 0.591 5.118 4.527 0.000 0.000 0.322 313 F C -0.128 175.616 175.800 -0.093 0.000 1.144 313 F CA -0.636 57.341 58.000 -0.039 0.000 0.924 313 F CB 1.447 40.435 39.000 -0.020 0.000 1.181 313 F HN 0.278 nan 8.300 nan 0.000 0.438 314 K N 5.186 125.229 120.400 -0.596 0.000 2.324 314 K HA 0.690 5.010 4.320 0.000 0.000 0.253 314 K C -1.448 174.614 176.600 -0.897 0.000 0.932 314 K CA -0.846 54.965 56.287 -0.792 0.000 0.799 314 K CB 2.717 34.362 32.500 -1.424 0.000 1.154 314 K HN 0.360 nan 8.250 nan 0.000 0.425 315 V N 2.125 121.662 119.914 -0.628 0.000 2.448 315 V HA 0.361 4.482 4.120 0.000 0.000 0.295 315 V C -0.991 174.767 176.094 -0.561 0.000 1.025 315 V CA -0.983 60.993 62.300 -0.539 0.000 0.859 315 V CB 1.124 32.797 31.823 -0.250 0.000 0.988 315 V HN 0.672 nan 8.190 nan 0.000 0.431 316 W N 3.727 124.992 121.300 -0.058 0.000 2.228 316 W HA 0.446 5.106 4.660 0.000 0.000 0.364 316 W C 0.468 176.975 176.519 -0.021 0.000 0.917 316 W CA -0.619 56.735 57.345 0.016 0.000 1.513 316 W CB 0.097 29.629 29.460 0.121 0.000 1.494 316 W HN 0.418 nan 8.180 nan 0.000 0.346 317 N N 5.173 123.889 118.700 0.027 0.000 2.430 317 N HA 0.169 4.910 4.740 0.000 0.000 0.265 317 N C -2.243 173.254 175.510 -0.022 0.000 1.100 317 N CA -1.389 51.580 53.050 -0.135 0.000 0.961 317 N CB 0.912 39.206 38.487 -0.323 0.000 1.075 317 N HN 0.071 nan 8.380 nan 0.000 0.478 318 P HA 0.188 nan 4.420 nan 0.000 0.280 318 P C 0.303 177.677 177.300 0.123 0.000 1.244 318 P CA -0.259 62.862 63.100 0.034 0.000 0.784 318 P CB 1.519 32.993 31.700 -0.376 0.000 0.913 319 I N 1.532 122.215 120.570 0.188 0.000 3.570 319 I HA 0.141 4.311 4.170 0.000 0.000 0.270 319 I C 0.800 176.810 176.117 -0.178 0.000 1.162 319 I CA 1.046 62.385 61.300 0.065 0.000 1.413 319 I CB -0.534 37.484 38.000 0.030 0.000 1.437 319 I HN 0.410 nan 8.210 nan 0.000 0.457 320 D N -0.855 119.260 120.400 -0.476 0.000 2.825 320 D HA 0.407 5.047 4.640 0.000 0.000 0.327 320 D C 0.573 176.377 176.300 -0.826 0.000 1.277 320 D CA -0.092 53.178 54.000 -1.218 0.000 0.950 320 D CB 0.859 41.315 40.800 -0.574 0.000 1.438 320 D HN -0.056 nan 8.370 nan 0.000 0.526 321 A N -0.618 121.852 122.820 -0.584 0.000 2.070 321 A HA -0.099 4.221 4.320 0.000 0.000 0.220 321 A C 1.024 178.633 177.584 0.042 0.000 1.159 321 A CA 1.210 53.242 52.037 -0.007 0.000 0.656 321 A CB -0.911 18.149 19.000 0.101 0.000 0.800 321 A HN 0.571 nan 8.150 nan 0.000 0.453 322 N N -0.812 117.871 118.700 -0.028 0.000 2.351 322 N HA 0.139 4.879 4.740 0.000 0.000 0.254 322 N C -1.319 174.194 175.510 0.005 0.000 1.241 322 N CA -0.020 53.033 53.050 0.005 0.000 0.883 322 N CB 0.888 39.376 38.487 0.002 0.000 1.202 322 N HN 0.177 nan 8.380 nan 0.000 0.512 323 T N 0.086 114.645 114.554 0.008 0.000 2.971 323 T HA 0.356 4.706 4.350 0.000 0.000 0.304 323 T C -0.612 174.149 174.700 0.101 0.000 1.038 323 T CA -0.331 61.790 62.100 0.035 0.000 1.007 323 T CB 2.419 71.284 68.868 -0.005 0.000 1.055 323 T HN -0.219 nan 8.240 nan 0.000 0.451 324 T N 2.204 116.840 114.554 0.137 0.000 2.916 324 T HA 0.419 4.769 4.350 0.000 0.000 0.298 324 T C -0.970 173.848 174.700 0.198 0.000 1.031 324 T CA -0.725 61.496 62.100 0.202 0.000 0.993 324 T CB 2.250 71.278 68.868 0.267 0.000 1.045 324 T HN 0.651 nan 8.240 nan 0.000 0.454 325 E N 2.692 123.011 120.200 0.199 0.000 2.081 325 E HA 0.452 4.802 4.350 0.000 0.000 0.276 325 E C -0.897 175.888 176.600 0.308 0.000 0.950 325 E CA -0.548 55.999 56.400 0.244 0.000 0.776 325 E CB 0.654 30.511 29.700 0.262 0.000 1.094 325 E HN 0.313 nan 8.360 nan 0.000 0.402 326 V N 5.631 125.746 119.914 0.334 0.000 2.385 326 V HA 0.167 4.288 4.120 0.000 0.000 0.269 326 V C -0.582 175.728 176.094 0.360 0.000 1.043 326 V CA -0.481 62.003 62.300 0.307 0.000 0.906 326 V CB 0.052 32.064 31.823 0.316 0.000 0.995 326 V HN 0.625 nan 8.190 nan 0.000 0.467 327 W N 2.767 123.994 121.300 -0.121 0.000 2.433 327 W HA 0.624 5.284 4.660 0.000 0.000 0.315 327 W C 0.236 176.628 176.519 -0.212 0.000 1.087 327 W CA -0.918 56.335 57.345 -0.153 0.000 1.205 327 W CB 1.356 30.775 29.460 -0.068 0.000 1.288 327 W HN 0.372 nan 8.180 nan 0.000 0.504 328 T N 4.163 118.679 114.554 -0.063 0.000 2.864 328 T HA 0.445 4.795 4.350 0.000 0.000 0.299 328 T C -1.006 173.629 174.700 -0.107 0.000 1.011 328 T CA -0.438 61.631 62.100 -0.051 0.000 0.975 328 T CB 0.447 69.298 68.868 -0.029 0.000 0.962 328 T HN 0.043 nan 8.240 nan 0.000 0.448 329 Y N 1.023 121.376 120.300 0.089 0.000 2.602 329 Y HA 0.731 5.282 4.550 0.000 0.000 0.330 329 Y C 0.453 176.395 175.900 0.070 0.000 1.114 329 Y CA -1.313 56.837 58.100 0.084 0.000 1.182 329 Y CB 1.209 39.746 38.460 0.129 0.000 1.305 329 Y HN 0.705 nan 8.280 nan 0.000 0.502 330 A N 1.994 124.938 122.820 0.207 0.000 2.324 330 A HA 0.781 5.102 4.320 0.000 0.000 0.330 330 A C -0.758 176.847 177.584 0.035 0.000 1.165 330 A CA -0.726 51.373 52.037 0.104 0.000 0.813 330 A CB 0.046 19.072 19.000 0.042 0.000 1.197 330 A HN 0.679 nan 8.150 nan 0.000 0.484 331 I N 0.669 121.243 120.570 0.007 0.000 2.441 331 I HA 0.783 4.953 4.170 0.000 0.000 0.295 331 I C -0.401 175.662 176.117 -0.090 0.000 0.994 331 I CA -1.047 60.202 61.300 -0.085 0.000 1.144 331 I CB 1.543 39.499 38.000 -0.073 0.000 1.314 331 I HN 0.459 nan 8.210 nan 0.000 0.445 332 V N 1.117 120.955 119.914 -0.127 0.000 2.962 332 V HA 0.558 4.678 4.120 0.000 0.000 0.313 332 V C -0.425 175.617 176.094 -0.086 0.000 1.099 332 V CA -0.839 61.394 62.300 -0.110 0.000 0.971 332 V CB 1.813 33.563 31.823 -0.121 0.000 1.028 332 V HN 0.845 nan 8.190 nan 0.000 0.430 333 E N 1.641 121.822 120.200 -0.032 0.000 2.316 333 E HA 0.230 4.580 4.350 0.000 0.000 0.275 333 E C 0.363 176.977 176.600 0.022 0.000 1.029 333 E CA -0.257 56.172 56.400 0.049 0.000 0.871 333 E CB 1.506 31.337 29.700 0.219 0.000 1.022 333 E HN 0.650 nan 8.360 nan 0.000 0.418 334 K N 1.871 122.283 120.400 0.021 0.000 2.113 334 K HA -0.200 4.120 4.320 0.000 0.000 0.208 334 K C 1.111 177.734 176.600 0.039 0.000 1.047 334 K CA 1.776 58.068 56.287 0.008 0.000 0.928 334 K CB 0.002 32.509 32.500 0.011 0.000 0.716 334 K HN 0.528 nan 8.250 nan 0.000 0.446 335 D N -0.312 120.149 120.400 0.102 0.000 2.328 335 D HA -0.028 4.613 4.640 0.000 0.000 0.226 335 D C 0.306 176.743 176.300 0.229 0.000 1.066 335 D CA 0.108 54.194 54.000 0.143 0.000 0.861 335 D CB -0.209 40.674 40.800 0.137 0.000 0.912 335 D HN 0.066 nan 8.370 nan 0.000 0.521 336 M N 0.750 120.417 119.600 0.113 0.000 2.243 336 M HA 0.249 4.729 4.480 0.000 0.000 0.341 336 M C -2.116 174.157 176.300 -0.045 0.000 1.130 336 M CA -1.536 53.694 55.300 -0.117 0.000 1.162 336 M CB 0.419 32.784 32.600 -0.392 0.000 1.497 336 M HN -0.246 nan 8.290 nan 0.000 0.456 337 P HA -0.039 nan 4.420 nan 0.000 0.267 337 P C 0.116 177.382 177.300 -0.056 0.000 1.200 337 P CA 0.042 63.131 63.100 -0.018 0.000 0.772 337 P CB 0.441 32.140 31.700 -0.002 0.000 0.855 338 E N 1.727 121.905 120.200 -0.036 0.000 2.118 338 E HA -0.230 4.121 4.350 0.000 0.000 0.195 338 E C 1.342 177.910 176.600 -0.053 0.000 0.992 338 E CA 1.578 57.951 56.400 -0.044 0.000 0.804 338 E CB -0.448 29.234 29.700 -0.030 0.000 0.741 338 E HN 0.592 nan 8.360 nan 0.000 0.458 339 D N 0.043 120.416 120.400 -0.046 0.000 2.144 339 D HA -0.133 4.507 4.640 0.000 0.000 0.200 339 D C 1.975 178.234 176.300 -0.068 0.000 0.978 339 D CA 0.402 54.374 54.000 -0.046 0.000 0.833 339 D CB 0.009 40.790 40.800 -0.032 0.000 0.961 339 D HN 0.027 nan 8.370 nan 0.000 0.470 340 L N 0.947 122.115 121.223 -0.090 0.000 2.017 340 L HA -0.105 4.236 4.340 0.000 0.000 0.208 340 L C 1.933 178.710 176.870 -0.154 0.000 1.073 340 L CA 1.779 56.539 54.840 -0.135 0.000 0.745 340 L CB -0.462 41.482 42.059 -0.191 0.000 0.894 340 L HN -0.072 nan 8.230 nan 0.000 0.432 341 K N -0.828 119.486 120.400 -0.144 0.000 2.044 341 K HA -0.252 4.068 4.320 0.000 0.000 0.210 341 K C 2.309 178.847 176.600 -0.103 0.000 1.049 341 K CA 1.867 58.076 56.287 -0.131 0.000 0.927 341 K CB -0.336 32.100 32.500 -0.106 0.000 0.713 341 K HN 0.316 nan 8.250 nan 0.000 0.443 342 R N 1.360 121.811 120.500 -0.082 0.000 2.073 342 R HA -0.126 4.214 4.340 0.000 0.000 0.234 342 R C 2.187 178.448 176.300 -0.064 0.000 1.134 342 R CA 1.521 57.584 56.100 -0.062 0.000 0.952 342 R CB -0.003 30.268 30.300 -0.048 0.000 0.850 342 R HN 0.083 nan 8.270 nan 0.000 0.433 343 R N 0.104 120.557 120.500 -0.077 0.000 2.092 343 R HA -0.100 4.240 4.340 0.000 0.000 0.231 343 R C 2.263 178.493 176.300 -0.118 0.000 1.119 343 R CA 1.001 57.054 56.100 -0.079 0.000 0.970 343 R CB -0.358 29.896 30.300 -0.077 0.000 0.864 343 R HN 0.170 nan 8.270 nan 0.000 0.440 344 L N 0.653 121.774 121.223 -0.169 0.000 2.017 344 L HA -0.082 4.258 4.340 0.000 0.000 0.208 344 L C 2.175 178.973 176.870 -0.120 0.000 1.073 344 L CA 1.985 56.678 54.840 -0.244 0.000 0.745 344 L CB -0.812 41.089 42.059 -0.264 0.000 0.894 344 L HN 0.153 nan 8.230 nan 0.000 0.432 345 A N -0.800 121.974 122.820 -0.077 0.000 1.883 345 A HA -0.255 4.066 4.320 0.000 0.000 0.217 345 A C 2.035 179.616 177.584 -0.005 0.000 1.186 345 A CA 2.024 54.043 52.037 -0.029 0.000 0.624 345 A CB -0.960 18.020 19.000 -0.034 0.000 0.822 345 A HN 0.513 nan 8.150 nan 0.000 0.444 346 D N -0.769 119.623 120.400 -0.013 0.000 2.149 346 D HA -0.100 4.540 4.640 0.000 0.000 0.198 346 D C 2.225 178.549 176.300 0.040 0.000 0.990 346 D CA 1.532 55.538 54.000 0.010 0.000 0.839 346 D CB -0.285 40.518 40.800 0.005 0.000 0.948 346 D HN 0.389 nan 8.370 nan 0.000 0.460 347 S N -0.653 115.073 115.700 0.042 0.000 2.387 347 S HA -0.078 4.392 4.470 0.000 0.000 0.226 347 S C 2.087 176.783 174.600 0.160 0.000 1.026 347 S CA 0.460 58.736 58.200 0.127 0.000 0.972 347 S CB -0.147 63.130 63.200 0.128 0.000 0.814 347 S HN 0.021 nan 8.310 nan 0.000 0.477 348 V N 2.270 122.282 119.914 0.163 0.000 2.255 348 V HA -0.182 3.938 4.120 0.000 0.000 0.247 348 V C 2.776 178.882 176.094 0.020 0.000 1.051 348 V CA 1.843 64.192 62.300 0.082 0.000 1.018 348 V CB -0.636 31.238 31.823 0.085 0.000 0.641 348 V HN 0.498 nan 8.190 nan 0.000 0.445 349 Q N -0.365 119.455 119.800 0.034 0.000 2.119 349 Q HA -0.189 4.151 4.340 0.000 0.000 0.201 349 Q C 2.332 178.360 176.000 0.046 0.000 0.972 349 Q CA 1.541 57.361 55.803 0.029 0.000 0.847 349 Q CB -0.529 28.221 28.738 0.021 0.000 0.903 349 Q HN 0.626 nan 8.270 nan 0.000 0.433 350 R N 0.656 121.196 120.500 0.066 0.000 2.091 350 R HA -0.146 4.194 4.340 0.000 0.000 0.238 350 R C 2.137 178.479 176.300 0.070 0.000 1.136 350 R CA 2.064 58.240 56.100 0.126 0.000 0.959 350 R CB -0.035 30.369 30.300 0.173 0.000 0.856 350 R HN 0.425 nan 8.270 nan 0.000 0.437 351 T N -2.864 111.629 114.554 -0.102 0.000 2.983 351 T HA 0.009 4.359 4.350 0.000 0.000 0.250 351 T C 1.541 176.128 174.700 -0.188 0.000 1.037 351 T CA 0.714 62.595 62.100 -0.365 0.000 1.142 351 T CB 0.245 68.734 68.868 -0.633 0.000 0.876 351 T HN 0.194 nan 8.240 nan 0.000 0.455 352 V N -1.542 118.320 119.914 -0.086 0.000 3.330 352 V HA 0.678 4.798 4.120 0.000 0.000 0.309 352 V C 0.943 177.087 176.094 0.082 0.000 1.481 352 V CA -0.286 62.037 62.300 0.038 0.000 1.068 352 V CB -0.228 31.630 31.823 0.058 0.000 0.935 352 V HN 0.519 nan 8.190 nan 0.000 0.453 353 G N 1.153 109.986 108.800 0.055 0.000 2.494 353 G HA2 0.448 4.408 3.960 0.000 0.000 0.270 353 G HA3 0.448 4.408 3.960 0.000 0.000 0.270 353 G C -1.311 173.632 174.900 0.072 0.000 1.423 353 G CA -0.526 44.605 45.100 0.052 0.000 1.055 353 G HN 0.277 nan 8.290 nan 0.000 0.536 354 P HA -0.038 nan 4.420 nan 0.000 0.216 354 P C 1.012 178.359 177.300 0.077 0.000 1.150 354 P CA 2.117 65.251 63.100 0.056 0.000 0.843 354 P CB 0.193 31.907 31.700 0.023 0.000 0.787 355 A N -0.738 122.133 122.820 0.084 0.000 2.713 355 A HA 0.484 4.804 4.320 0.000 0.000 0.296 355 A C 0.958 178.635 177.584 0.156 0.000 1.255 355 A CA -0.238 51.866 52.037 0.112 0.000 0.955 355 A CB -0.832 18.227 19.000 0.099 0.000 1.149 355 A HN 0.157 nan 8.150 nan 0.000 0.538 356 G N 0.042 108.925 108.800 0.138 0.000 2.335 356 G HA2 0.319 4.279 3.960 0.000 0.000 0.268 356 G HA3 0.319 4.279 3.960 0.000 0.000 0.268 356 G C 0.604 175.615 174.900 0.185 0.000 1.228 356 G CA -0.080 45.095 45.100 0.125 0.000 0.968 356 G HN 0.655 nan 8.290 nan 0.000 0.459 357 F N 0.780 120.858 119.950 0.213 0.000 2.293 357 F HA 0.051 4.579 4.527 0.000 0.000 0.300 357 F C 1.712 177.646 175.800 0.225 0.000 1.086 357 F CA -0.060 58.046 58.000 0.176 0.000 1.375 357 F CB -0.315 38.752 39.000 0.111 0.000 1.045 357 F HN 0.469 nan 8.300 nan 0.000 0.516 358 W N 1.475 122.581 121.300 -0.324 0.000 2.378 358 W HA -0.045 4.615 4.660 0.000 0.000 0.313 358 W C 2.641 179.257 176.519 0.161 0.000 1.197 358 W CA 1.760 59.042 57.345 -0.105 0.000 1.304 358 W CB -1.032 28.203 29.460 -0.375 0.000 1.148 358 W HN 0.128 nan 8.180 nan 0.000 0.494 359 E N 0.627 121.037 120.200 0.351 0.000 2.118 359 E HA -0.235 4.115 4.350 0.000 0.000 0.195 359 E C 2.300 179.059 176.600 0.265 0.000 0.992 359 E CA 2.219 58.817 56.400 0.331 0.000 0.804 359 E CB -0.355 29.506 29.700 0.267 0.000 0.741 359 E HN 0.131 nan 8.360 nan 0.000 0.458 360 S N 0.261 116.094 115.700 0.222 0.000 2.400 360 S HA -0.219 4.251 4.470 0.000 0.000 0.232 360 S C 1.494 176.169 174.600 0.125 0.000 1.025 360 S CA 1.449 59.746 58.200 0.162 0.000 0.993 360 S CB -0.426 62.867 63.200 0.155 0.000 0.808 360 S HN 0.266 nan 8.310 nan 0.000 0.478 361 D N 1.904 122.390 120.400 0.144 0.000 2.182 361 D HA -0.072 4.569 4.640 0.000 0.000 0.201 361 D C 1.404 177.693 176.300 -0.019 0.000 0.986 361 D CA 1.224 55.238 54.000 0.023 0.000 0.847 361 D CB -0.449 40.324 40.800 -0.046 0.000 0.942 361 D HN 0.528 nan 8.370 nan 0.000 0.467 362 D N 0.008 120.458 120.400 0.082 0.000 2.289 362 D HA -0.001 4.639 4.640 0.000 0.000 0.207 362 D C 1.531 177.856 176.300 0.041 0.000 0.966 362 D CA 0.121 54.160 54.000 0.064 0.000 0.868 362 D CB -0.141 40.760 40.800 0.169 0.000 0.943 362 D HN 0.333 nan 8.370 nan 0.000 0.514 363 N N 1.041 119.777 118.700 0.060 0.000 2.043 363 N HA -0.144 4.596 4.740 0.000 0.000 0.193 363 N C 1.222 176.744 175.510 0.020 0.000 1.037 363 N CA 1.014 54.094 53.050 0.050 0.000 0.851 363 N CB 0.133 38.657 38.487 0.062 0.000 1.027 363 N HN 0.102 nan 8.380 nan 0.000 0.422 364 D N 0.559 120.967 120.400 0.013 0.000 2.144 364 D HA -0.085 4.555 4.640 0.000 0.000 0.200 364 D C 1.465 177.763 176.300 -0.002 0.000 0.978 364 D CA 0.785 54.788 54.000 0.006 0.000 0.833 364 D CB -0.382 40.420 40.800 0.004 0.000 0.961 364 D HN 0.260 nan 8.370 nan 0.000 0.470 365 N N 0.710 119.403 118.700 -0.012 0.000 2.043 365 N HA -0.112 4.628 4.740 0.000 0.000 0.193 365 N C 1.916 177.401 175.510 -0.041 0.000 1.037 365 N CA 0.913 53.949 53.050 -0.023 0.000 0.851 365 N CB -0.290 38.175 38.487 -0.036 0.000 1.027 365 N HN 0.214 nan 8.380 nan 0.000 0.422 366 M N 1.151 120.716 119.600 -0.058 0.000 2.099 366 M HA -0.046 4.434 4.480 0.000 0.000 0.262 366 M C 1.857 178.111 176.300 -0.076 0.000 1.067 366 M CA 1.259 56.498 55.300 -0.100 0.000 1.124 366 M CB -1.018 31.516 32.600 -0.109 0.000 1.353 366 M HN 0.215 nan 8.290 nan 0.000 0.410 367 E N 0.140 120.320 120.200 -0.032 0.000 2.047 367 E HA -0.144 4.206 4.350 0.000 0.000 0.191 367 E C 2.068 178.668 176.600 0.001 0.000 0.987 367 E CA 1.953 58.345 56.400 -0.012 0.000 0.799 367 E CB -0.175 29.529 29.700 0.006 0.000 0.752 367 E HN 0.629 nan 8.360 nan 0.000 0.449 368 T N -0.631 113.929 114.554 0.010 0.000 2.857 368 T HA 0.027 4.377 4.350 0.000 0.000 0.266 368 T C 2.157 176.895 174.700 0.064 0.000 1.048 368 T CA 0.921 63.038 62.100 0.029 0.000 1.139 368 T CB -0.183 68.702 68.868 0.028 0.000 0.874 368 T HN 0.129 nan 8.240 nan 0.000 0.455 369 A N 1.629 124.487 122.820 0.064 0.000 1.940 369 A HA -0.034 4.286 4.320 0.000 0.000 0.219 369 A C 2.672 180.402 177.584 0.243 0.000 1.176 369 A CA 2.049 54.176 52.037 0.150 0.000 0.631 369 A CB -1.042 17.985 19.000 0.045 0.000 0.814 369 A HN 0.564 nan 8.150 nan 0.000 0.446 370 S N -0.513 115.226 115.700 0.065 0.000 2.357 370 S HA -0.142 4.328 4.470 0.000 0.000 0.221 370 S C 2.089 176.740 174.600 0.085 0.000 1.031 370 S CA 1.359 59.593 58.200 0.056 0.000 0.982 370 S CB -0.291 62.876 63.200 -0.055 0.000 0.853 370 S HN 0.719 nan 8.310 nan 0.000 0.458 371 Q N 1.149 120.974 119.800 0.043 0.000 2.167 371 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 371 Q C 1.576 177.564 176.000 -0.021 0.000 0.970 371 Q CA 0.807 56.620 55.803 0.016 0.000 0.855 371 Q CB -0.206 28.539 28.738 0.012 0.000 0.911 371 Q HN 0.372 nan 8.270 nan 0.000 0.438 372 N N 0.372 119.055 118.700 -0.029 0.000 2.364 372 N HA -0.106 4.634 4.740 0.000 0.000 0.183 372 N C 1.685 176.924 175.510 -0.450 0.000 1.022 372 N CA 1.218 54.173 53.050 -0.158 0.000 0.883 372 N CB -0.452 38.003 38.487 -0.054 0.000 0.965 372 N HN 0.346 nan 8.380 nan 0.000 0.438 373 G N 0.557 109.117 108.800 -0.401 0.000 2.498 373 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 373 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 373 G C 1.542 176.352 174.900 -0.149 0.000 1.119 373 G CA 0.524 45.423 45.100 -0.334 0.000 0.766 373 G HN 0.337 nan 8.290 nan 0.000 0.552 374 K N -0.076 120.271 120.400 -0.090 0.000 2.361 374 K HA 0.098 4.418 4.320 0.000 0.000 0.196 374 K C 0.616 177.200 176.600 -0.027 0.000 1.039 374 K CA 0.096 56.364 56.287 -0.030 0.000 1.001 374 K CB 0.245 32.745 32.500 -0.000 0.000 0.795 374 K HN 0.185 nan 8.250 nan 0.000 0.495 375 K N 0.697 121.058 120.400 -0.065 0.000 2.298 375 K HA -0.026 4.295 4.320 0.000 0.000 0.280 375 K C 0.423 177.027 176.600 0.008 0.000 1.032 375 K CA -0.143 56.136 56.287 -0.013 0.000 0.958 375 K CB 0.521 33.002 32.500 -0.033 0.000 0.978 375 K HN -0.031 nan 8.250 nan 0.000 0.472 376 Y N 2.574 122.850 120.300 -0.041 0.000 2.128 376 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 376 Y C 1.766 177.648 175.900 -0.030 0.000 1.154 376 Y CA 1.791 59.874 58.100 -0.029 0.000 1.149 376 Y CB 0.301 38.749 38.460 -0.019 0.000 0.976 376 Y HN 0.558 nan 8.280 nan 0.000 0.505 377 Q N -0.780 119.036 119.800 0.026 0.000 2.472 377 Q HA -0.009 4.332 4.340 0.000 0.000 0.208 377 Q C 1.873 177.818 176.000 -0.092 0.000 0.958 377 Q CA 1.014 56.787 55.803 -0.049 0.000 0.932 377 Q CB 0.240 29.014 28.738 0.059 0.000 1.007 377 Q HN 0.427 nan 8.270 nan 0.000 0.508 378 S N -0.350 115.284 115.700 -0.110 0.000 2.506 378 S HA 0.127 4.597 4.470 0.000 0.000 0.219 378 S C 1.641 176.163 174.600 -0.130 0.000 1.031 378 S CA -0.294 57.840 58.200 -0.109 0.000 0.911 378 S CB 0.409 63.495 63.200 -0.192 0.000 0.812 378 S HN 0.288 nan 8.310 nan 0.000 0.497 379 R N 1.665 122.065 120.500 -0.168 0.000 2.113 379 R HA -0.146 4.194 4.340 0.000 0.000 0.244 379 R C 1.360 177.611 176.300 -0.081 0.000 1.142 379 R CA 1.849 57.873 56.100 -0.127 0.000 0.953 379 R CB -0.262 29.951 30.300 -0.145 0.000 0.860 379 R HN 0.242 nan 8.270 nan 0.000 0.438 380 D N 0.057 120.390 120.400 -0.112 0.000 2.328 380 D HA 0.062 4.703 4.640 0.000 0.000 0.221 380 D C -0.509 175.759 176.300 -0.053 0.000 1.072 380 D CA -0.002 53.949 54.000 -0.082 0.000 0.850 380 D CB 0.352 41.086 40.800 -0.110 0.000 0.922 380 D HN -0.006 nan 8.370 nan 0.000 0.516 381 S N -0.000 115.684 115.700 -0.026 0.000 2.632 381 S HA 0.240 4.710 4.470 0.000 0.000 0.267 381 S C -0.390 174.202 174.600 -0.015 0.000 1.276 381 S CA -0.651 57.545 58.200 -0.006 0.000 0.998 381 S CB 0.967 64.188 63.200 0.035 0.000 0.953 381 S HN 0.139 nan 8.310 nan 0.000 0.547 382 D N 1.894 122.266 120.400 -0.046 0.000 2.349 382 D HA 0.296 4.936 4.640 0.000 0.000 0.232 382 D C -0.487 175.733 176.300 -0.133 0.000 1.071 382 D CA -0.262 53.684 54.000 -0.091 0.000 0.832 382 D CB 1.081 41.831 40.800 -0.084 0.000 1.086 382 D HN 0.298 nan 8.370 nan 0.000 0.504 383 L N 2.347 123.448 121.223 -0.203 0.000 2.410 383 L HA 0.217 4.557 4.340 0.000 0.000 0.273 383 L C 0.432 177.183 176.870 -0.198 0.000 1.144 383 L CA -0.307 54.385 54.840 -0.247 0.000 0.863 383 L CB 0.431 42.288 42.059 -0.337 0.000 1.140 383 L HN 0.173 nan 8.230 nan 0.000 0.463 384 L N 3.516 124.637 121.223 -0.169 0.000 2.292 384 L HA 0.335 4.676 4.340 0.000 0.000 0.284 384 L C 0.317 177.072 176.870 -0.191 0.000 1.065 384 L CA -0.120 54.628 54.840 -0.153 0.000 0.806 384 L CB 1.457 43.446 42.059 -0.117 0.000 1.175 384 L HN 0.738 nan 8.230 nan 0.000 0.431 385 S N -0.450 115.141 115.700 -0.181 0.000 2.569 385 S HA 0.108 4.579 4.470 0.000 0.000 0.215 385 S C 0.225 174.747 174.600 -0.130 0.000 1.096 385 S CA -0.802 57.263 58.200 -0.224 0.000 1.183 385 S CB -0.213 62.891 63.200 -0.161 0.000 1.324 385 S HN 0.757 nan 8.310 nan 0.000 0.421 386 N N 0.752 119.387 118.700 -0.110 0.000 2.236 386 N HA 0.103 4.843 4.740 0.000 0.000 0.196 386 N C 0.151 175.674 175.510 0.022 0.000 1.114 386 N CA -0.440 52.579 53.050 -0.051 0.000 0.859 386 N CB -0.209 38.237 38.487 -0.068 0.000 0.982 386 N HN 0.502 nan 8.380 nan 0.000 0.493 387 L N 1.559 122.764 121.223 -0.030 0.000 2.534 387 L HA 0.371 4.711 4.340 0.000 0.000 0.271 387 L C 1.214 178.091 176.870 0.013 0.000 1.178 387 L CA 1.299 56.117 54.840 -0.037 0.000 0.907 387 L CB -0.426 41.565 42.059 -0.113 0.000 1.164 387 L HN 0.546 nan 8.230 nan 0.000 0.482 388 G N 3.621 112.436 108.800 0.024 0.000 2.176 388 G HA2 -0.325 3.636 3.960 0.000 0.000 0.253 388 G HA3 -0.325 3.636 3.960 0.000 0.000 0.253 388 G C 0.219 175.167 174.900 0.081 0.000 0.979 388 G CA 0.125 45.244 45.100 0.032 0.000 0.641 388 G HN 0.704 nan 8.290 nan 0.000 0.530 389 F N 1.628 121.568 119.950 -0.018 0.000 2.529 389 F HA 0.435 4.962 4.527 0.000 0.000 0.365 389 F C 1.500 177.294 175.800 -0.009 0.000 1.102 389 F CA 1.154 59.150 58.000 -0.006 0.000 1.271 389 F CB 0.839 39.834 39.000 -0.008 0.000 1.120 389 F HN 1.146 nan 8.300 nan 0.000 0.579 390 G N 4.087 112.329 108.800 -0.931 0.000 2.176 390 G HA2 -0.251 3.710 3.960 0.000 0.000 0.253 390 G HA3 -0.251 3.710 3.960 0.000 0.000 0.253 390 G C 0.523 175.247 174.900 -0.293 0.000 0.979 390 G CA 0.351 45.056 45.100 -0.659 0.000 0.641 390 G HN 0.593 nan 8.290 nan 0.000 0.530 391 E N 0.550 120.635 120.200 -0.190 0.000 2.601 391 E HA 0.147 4.497 4.350 0.000 0.000 0.219 391 E C -0.105 176.459 176.600 -0.060 0.000 0.964 391 E CA -0.206 56.135 56.400 -0.097 0.000 1.050 391 E CB 0.633 30.299 29.700 -0.056 0.000 1.068 391 E HN 0.523 nan 8.360 nan 0.000 0.496 392 D N 1.597 121.958 120.400 -0.064 0.000 2.339 392 D HA 0.198 4.838 4.640 0.000 0.000 0.245 392 D C 0.547 176.843 176.300 -0.007 0.000 1.115 392 D CA -0.122 53.875 54.000 -0.005 0.000 0.917 392 D CB 2.084 42.907 40.800 0.038 0.000 1.192 392 D HN -0.122 nan 8.370 nan 0.000 0.428 393 V N -0.595 119.335 119.914 0.028 0.000 3.046 393 V HA 0.688 4.808 4.120 0.000 0.000 0.316 393 V C -1.245 174.897 176.094 0.080 0.000 1.104 393 V CA -0.867 61.452 62.300 0.032 0.000 1.006 393 V CB 1.960 33.791 31.823 0.014 0.000 1.058 393 V HN 0.477 nan 8.190 nan 0.000 0.440 394 Y N 0.641 120.874 120.300 -0.111 0.000 2.512 394 Y HA 0.699 5.250 4.550 0.000 0.000 0.348 394 Y C 0.716 176.504 175.900 -0.188 0.000 0.990 394 Y CA 0.076 58.060 58.100 -0.194 0.000 1.033 394 Y CB 2.063 40.283 38.460 -0.400 0.000 1.259 394 Y HN 1.667 nan 8.280 nan 0.000 0.461 395 G N 3.413 111.603 108.800 -1.016 0.000 2.160 395 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 395 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 395 G C -0.282 174.404 174.900 -0.357 0.000 1.022 395 G CA 0.226 44.876 45.100 -0.750 0.000 0.741 395 G HN 0.911 nan 8.290 nan 0.000 0.508 396 D N -0.502 119.741 120.400 -0.261 0.000 2.449 396 D HA 0.531 5.172 4.640 0.000 0.000 0.236 396 D C 1.702 177.893 176.300 -0.181 0.000 1.149 396 D CA 0.843 54.759 54.000 -0.139 0.000 0.878 396 D CB 0.498 41.285 40.800 -0.023 0.000 1.198 396 D HN 0.505 nan 8.370 nan 0.000 0.446 397 A N 2.428 125.166 122.820 -0.137 0.000 2.067 397 A HA -0.043 4.278 4.320 0.000 0.000 0.219 397 A C 1.724 179.174 177.584 -0.222 0.000 1.158 397 A CA 1.240 53.185 52.037 -0.154 0.000 0.661 397 A CB -0.039 18.901 19.000 -0.101 0.000 0.801 397 A HN 0.445 nan 8.150 nan 0.000 0.452 398 V N -2.934 116.808 119.914 -0.288 0.000 3.013 398 V HA 0.138 4.258 4.120 0.000 0.000 0.238 398 V C -0.058 175.546 176.094 -0.816 0.000 1.161 398 V CA 0.290 62.275 62.300 -0.524 0.000 1.170 398 V CB -0.293 31.144 31.823 -0.645 0.000 0.917 398 V HN 0.464 nan 8.190 nan 0.000 0.478 399 Y N 2.784 122.923 120.300 -0.268 0.000 2.345 399 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 399 Y C -2.469 173.254 175.900 -0.294 0.000 0.959 399 Y CA -3.309 54.595 58.100 -0.327 0.000 1.204 399 Y CB 0.952 39.461 38.460 0.082 0.000 1.135 399 Y HN 0.128 nan 8.280 nan 0.000 0.477 400 P HA 0.545 nan 4.420 nan 0.000 0.279 400 P C 0.305 177.684 177.300 0.133 0.000 1.252 400 P CA 0.140 63.111 63.100 -0.215 0.000 0.811 400 P CB 2.024 33.491 31.700 -0.388 0.000 1.035 401 G N -0.422 108.442 108.800 0.108 0.000 2.549 401 G HA2 -0.103 3.857 3.960 0.000 0.000 0.404 401 G HA3 -0.103 3.857 3.960 0.000 0.000 0.404 401 G C -1.230 173.890 174.900 0.368 0.000 1.292 401 G CA -0.613 44.707 45.100 0.366 0.000 0.935 401 G HN 0.461 nan 8.290 nan 0.000 0.512 402 V N 0.303 120.484 119.914 0.445 0.000 2.455 402 V HA 0.509 4.629 4.120 0.000 0.000 0.273 402 V C 0.549 176.760 176.094 0.196 0.000 1.045 402 V CA -0.239 62.236 62.300 0.291 0.000 0.976 402 V CB 0.972 32.947 31.823 0.252 0.000 0.993 402 V HN 0.882 nan 8.190 nan 0.000 0.475 403 V N 4.126 124.122 119.914 0.136 0.000 2.588 403 V HA 0.702 4.822 4.120 0.000 0.000 0.304 403 V C 0.488 176.620 176.094 0.063 0.000 1.042 403 V CA -0.484 61.874 62.300 0.096 0.000 0.877 403 V CB 2.136 34.030 31.823 0.118 0.000 0.996 403 V HN 0.895 nan 8.190 nan 0.000 0.425 404 G N 2.590 111.414 108.800 0.041 0.000 2.347 404 G HA2 0.433 4.394 3.960 0.000 0.000 0.314 404 G HA3 0.433 4.394 3.960 0.000 0.000 0.314 404 G C -0.084 174.819 174.900 0.005 0.000 1.126 404 G CA -0.583 44.531 45.100 0.025 0.000 0.929 404 G HN 0.697 nan 8.290 nan 0.000 0.441 405 K N 2.032 122.439 120.400 0.012 0.000 3.006 405 K HA 0.211 4.531 4.320 0.000 0.000 0.265 405 K C 0.053 176.665 176.600 0.020 0.000 1.279 405 K CA -0.045 56.250 56.287 0.013 0.000 1.229 405 K CB -0.090 32.433 32.500 0.039 0.000 1.555 405 K HN 0.563 nan 8.250 nan 0.000 0.300 406 S N -2.030 113.673 115.700 0.004 0.000 2.537 406 S HA 0.457 4.928 4.470 0.000 0.000 0.270 406 S C 0.543 175.135 174.600 -0.013 0.000 1.142 406 S CA -0.885 57.319 58.200 0.005 0.000 0.870 406 S CB 1.810 65.005 63.200 -0.008 0.000 1.112 406 S HN 0.156 nan 8.310 nan 0.000 0.466 407 A N 1.530 124.346 122.820 -0.007 0.000 1.930 407 A HA 0.336 4.656 4.320 0.000 0.000 0.217 407 A C 0.717 178.282 177.584 -0.032 0.000 1.175 407 A CA 0.783 52.803 52.037 -0.029 0.000 0.627 407 A CB -0.563 18.430 19.000 -0.011 0.000 0.815 407 A HN 0.813 nan 8.150 nan 0.000 0.443 408 I N -0.896 119.654 120.570 -0.034 0.000 2.410 408 I HA 0.603 4.773 4.170 0.000 0.000 0.286 408 I C 0.406 176.478 176.117 -0.074 0.000 1.009 408 I CA -0.221 61.053 61.300 -0.044 0.000 1.111 408 I CB 1.810 39.763 38.000 -0.079 0.000 1.262 408 I HN 0.273 nan 8.210 nan 0.000 0.443 409 G N 4.112 112.897 108.800 -0.024 0.000 2.490 409 G HA2 0.356 4.316 3.960 0.000 0.000 0.308 409 G HA3 0.356 4.316 3.960 0.000 0.000 0.308 409 G C -0.760 174.177 174.900 0.061 0.000 1.286 409 G CA -0.374 44.709 45.100 -0.029 0.000 0.825 409 G HN 0.520 nan 8.290 nan 0.000 0.479 410 E N -0.436 119.802 120.200 0.062 0.000 2.812 410 E HA 0.184 4.534 4.350 0.000 0.000 0.211 410 E C 1.493 178.231 176.600 0.230 0.000 0.986 410 E CA 0.101 56.580 56.400 0.131 0.000 1.119 410 E CB 0.850 30.447 29.700 -0.171 0.000 1.046 410 E HN 0.364 nan 8.360 nan 0.000 0.474 411 T N 0.232 114.895 114.554 0.183 0.000 2.653 411 T HA -0.218 4.132 4.350 0.000 0.000 0.268 411 T C 1.948 176.783 174.700 0.224 0.000 1.035 411 T CA 1.890 64.102 62.100 0.186 0.000 1.154 411 T CB -0.134 68.812 68.868 0.130 0.000 0.862 411 T HN 0.085 nan 8.240 nan 0.000 0.441 412 S N 0.032 115.858 115.700 0.211 0.000 2.428 412 S HA 0.005 4.476 4.470 0.000 0.000 0.230 412 S C 1.728 176.454 174.600 0.210 0.000 1.014 412 S CA 0.527 58.828 58.200 0.168 0.000 0.957 412 S CB -0.419 62.822 63.200 0.068 0.000 0.784 412 S HN 0.513 nan 8.310 nan 0.000 0.499 413 Y N 2.153 122.528 120.300 0.125 0.000 2.128 413 Y HA -0.117 4.433 4.550 0.000 0.000 0.284 413 Y C 2.587 178.678 175.900 0.318 0.000 1.154 413 Y CA 1.225 59.444 58.100 0.198 0.000 1.149 413 Y CB -0.341 38.239 38.460 0.199 0.000 0.976 413 Y HN 0.125 nan 8.280 nan 0.000 0.505 414 R N -0.658 120.096 120.500 0.423 0.000 2.091 414 R HA -0.148 4.192 4.340 0.000 0.000 0.238 414 R C 2.582 179.063 176.300 0.302 0.000 1.136 414 R CA 1.300 57.593 56.100 0.322 0.000 0.959 414 R CB -0.985 29.456 30.300 0.235 0.000 0.856 414 R HN 0.458 nan 8.270 nan 0.000 0.437 415 G N 0.228 109.198 108.800 0.283 0.000 2.403 415 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 415 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 415 G C 1.235 176.251 174.900 0.194 0.000 1.154 415 G CA 0.090 45.333 45.100 0.238 0.000 0.784 415 G HN 0.247 nan 8.290 nan 0.000 0.538 416 F N 0.516 120.506 119.950 0.067 0.000 2.069 416 F HA -0.092 4.435 4.527 0.000 0.000 0.298 416 F C 2.417 178.236 175.800 0.033 0.000 1.113 416 F CA 1.467 59.471 58.000 0.007 0.000 1.214 416 F CB -0.071 38.833 39.000 -0.161 0.000 0.978 416 F HN 0.156 nan 8.300 nan 0.000 0.474 417 Y N 0.123 120.662 120.300 0.399 0.000 2.373 417 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 417 Y C 2.637 178.662 175.900 0.208 0.000 1.129 417 Y CA 1.231 59.508 58.100 0.295 0.000 1.226 417 Y CB -0.769 37.856 38.460 0.276 0.000 1.000 417 Y HN 0.018 nan 8.280 nan 0.000 0.549 418 R N 0.533 121.194 120.500 0.268 0.000 2.083 418 R HA -0.221 4.119 4.340 0.000 0.000 0.237 418 R C 2.267 178.600 176.300 0.054 0.000 1.137 418 R CA 1.514 57.697 56.100 0.138 0.000 0.951 418 R CB -0.452 29.916 30.300 0.114 0.000 0.851 418 R HN 0.340 nan 8.270 nan 0.000 0.434 419 A N 0.054 122.866 122.820 -0.014 0.000 1.902 419 A HA -0.220 4.101 4.320 0.000 0.000 0.217 419 A C 2.041 179.655 177.584 0.049 0.000 1.181 419 A CA 1.359 53.341 52.037 -0.093 0.000 0.623 419 A CB -0.933 17.778 19.000 -0.482 0.000 0.818 419 A HN 0.608 nan 8.150 nan 0.000 0.443 420 Y N 0.477 120.774 120.300 -0.004 0.000 2.097 420 Y HA -0.319 4.232 4.550 0.000 0.000 0.282 420 Y C 2.601 178.622 175.900 0.202 0.000 1.152 420 Y CA 2.705 60.932 58.100 0.212 0.000 1.136 420 Y CB -0.491 38.079 38.460 0.182 0.000 0.975 420 Y HN 0.406 nan 8.280 nan 0.000 0.498 421 Q N 0.658 120.588 119.800 0.217 0.000 2.084 421 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 421 Q C 2.285 178.280 176.000 -0.008 0.000 0.978 421 Q CA 2.117 57.968 55.803 0.079 0.000 0.844 421 Q CB -0.771 28.059 28.738 0.154 0.000 0.898 421 Q HN 0.556 nan 8.270 nan 0.000 0.426 422 A N -0.142 122.655 122.820 -0.038 0.000 1.940 422 A HA -0.226 4.094 4.320 0.000 0.000 0.219 422 A C 1.945 179.504 177.584 -0.042 0.000 1.176 422 A CA 1.703 53.654 52.037 -0.143 0.000 0.631 422 A CB -0.896 17.825 19.000 -0.465 0.000 0.814 422 A HN 0.557 nan 8.150 nan 0.000 0.446 423 H N -0.910 118.231 119.070 0.117 0.000 2.333 423 H HA -0.044 4.512 4.556 0.000 0.000 0.302 423 H C 2.355 177.602 175.328 -0.134 0.000 1.075 423 H CA 1.693 57.723 56.048 -0.031 0.000 1.348 423 H CB -0.552 29.111 29.762 -0.164 0.000 1.393 423 H HN 0.265 nan 8.280 nan 0.000 0.509 424 V N 1.337 121.204 119.914 -0.079 0.000 2.469 424 V HA -0.200 3.920 4.120 0.000 0.000 0.251 424 V C 2.304 178.483 176.094 0.142 0.000 1.064 424 V CA 2.083 64.337 62.300 -0.077 0.000 1.066 424 V CB -0.532 31.139 31.823 -0.253 0.000 0.667 424 V HN 0.506 nan 8.190 nan 0.000 0.461 425 S N -2.037 113.711 115.700 0.081 0.000 2.575 425 S HA 0.177 4.647 4.470 0.000 0.000 0.215 425 S C 0.685 175.335 174.600 0.084 0.000 0.966 425 S CA -0.212 58.052 58.200 0.106 0.000 0.911 425 S CB 0.182 63.419 63.200 0.062 0.000 0.780 425 S HN 0.388 nan 8.310 nan 0.000 0.514 426 S N 0.768 116.508 115.700 0.067 0.000 2.532 426 S HA 0.526 4.996 4.470 0.000 0.000 0.301 426 S C 0.455 175.076 174.600 0.035 0.000 1.083 426 S CA -0.780 57.450 58.200 0.050 0.000 1.025 426 S CB 1.932 65.162 63.200 0.050 0.000 1.056 426 S HN 0.279 nan 8.310 nan 0.000 0.494 427 S N 1.783 117.503 115.700 0.033 0.000 2.524 427 S HA 0.146 4.616 4.470 0.000 0.000 0.216 427 S C 0.329 174.923 174.600 -0.010 0.000 0.987 427 S CA 0.022 58.232 58.200 0.016 0.000 0.909 427 S CB -0.255 62.964 63.200 0.033 0.000 0.781 427 S HN 0.864 nan 8.310 nan 0.000 0.521 428 N N -1.955 116.745 118.700 0.000 0.000 3.179 428 N HA 0.206 4.946 4.740 0.000 0.000 0.250 428 N C -0.423 175.116 175.510 0.047 0.000 1.507 428 N CA -0.921 52.133 53.050 0.008 0.000 0.883 428 N CB -0.331 38.201 38.487 0.074 0.000 1.435 428 N HN -0.019 nan 8.380 nan 0.000 0.532 429 W N -0.272 121.101 121.300 0.122 0.000 2.363 429 W HA 0.056 4.716 4.660 0.000 0.000 0.296 429 W C 2.319 178.969 176.519 0.218 0.000 1.212 429 W CA 2.134 59.588 57.345 0.182 0.000 1.260 429 W CB -0.287 29.244 29.460 0.117 0.000 1.131 429 W HN 0.789 nan 8.180 nan 0.000 0.530 430 A N 0.263 123.302 122.820 0.364 0.000 1.902 430 A HA -0.247 4.073 4.320 0.000 0.000 0.217 430 A C 1.765 179.483 177.584 0.224 0.000 1.181 430 A CA 1.916 54.110 52.037 0.261 0.000 0.623 430 A CB -0.763 18.335 19.000 0.164 0.000 0.818 430 A HN 0.382 nan 8.150 nan 0.000 0.443 431 E N -1.493 118.811 120.200 0.173 0.000 2.072 431 E HA -0.159 4.191 4.350 0.000 0.000 0.191 431 E C 1.772 178.453 176.600 0.134 0.000 0.985 431 E CA 1.170 57.646 56.400 0.126 0.000 0.801 431 E CB -0.270 29.474 29.700 0.073 0.000 0.750 431 E HN 0.720 nan 8.360 nan 0.000 0.452 432 F N 2.472 122.424 119.950 0.004 0.000 2.126 432 F HA -0.219 4.309 4.527 0.000 0.000 0.299 432 F C 2.165 177.966 175.800 0.003 0.000 1.096 432 F CA 1.409 59.346 58.000 -0.105 0.000 1.255 432 F CB 0.132 38.958 39.000 -0.290 0.000 0.997 432 F HN -0.115 nan 8.300 nan 0.000 0.479 433 E N -0.468 119.908 120.200 0.294 0.000 2.077 433 E HA -0.278 4.072 4.350 0.000 0.000 0.193 433 E C 2.289 178.897 176.600 0.014 0.000 0.989 433 E CA 1.506 58.016 56.400 0.182 0.000 0.800 433 E CB -1.042 28.845 29.700 0.313 0.000 0.746 433 E HN 0.627 nan 8.360 nan 0.000 0.452 434 H N 0.343 119.401 119.070 -0.020 0.000 2.387 434 H HA 0.006 4.562 4.556 0.000 0.000 0.299 434 H C 1.612 176.869 175.328 -0.120 0.000 1.090 434 H CA 1.450 57.470 56.048 -0.047 0.000 1.332 434 H CB 0.259 30.012 29.762 -0.014 0.000 1.386 434 H HN 0.103 nan 8.280 nan 0.000 0.516 435 A N -0.276 122.454 122.820 -0.149 0.000 2.206 435 A HA 0.019 4.339 4.320 0.000 0.000 0.211 435 A C 1.835 179.190 177.584 -0.382 0.000 1.158 435 A CA 0.947 52.831 52.037 -0.255 0.000 0.761 435 A CB 0.025 18.884 19.000 -0.234 0.000 0.801 435 A HN 0.345 nan 8.150 nan 0.000 0.473 436 S N -0.631 114.800 115.700 -0.447 0.000 2.730 436 S HA 0.045 4.516 4.470 0.000 0.000 0.244 436 S C 1.520 176.018 174.600 -0.170 0.000 1.022 436 S CA 0.358 58.305 58.200 -0.421 0.000 1.014 436 S CB 0.284 62.992 63.200 -0.819 0.000 0.963 436 S HN 0.772 nan 8.310 nan 0.000 0.540 437 S N 1.601 117.191 115.700 -0.184 0.000 2.481 437 S HA -0.077 4.393 4.470 0.000 0.000 0.231 437 S C 1.379 175.889 174.600 -0.150 0.000 0.996 437 S CA 1.130 59.258 58.200 -0.120 0.000 0.942 437 S CB -0.609 62.491 63.200 -0.167 0.000 0.768 437 S HN 0.517 nan 8.310 nan 0.000 0.520 438 T N -1.719 112.712 114.554 -0.205 0.000 3.331 438 T HA 0.255 4.605 4.350 0.000 0.000 0.282 438 T C 1.202 175.671 174.700 -0.385 0.000 1.010 438 T CA -0.479 61.417 62.100 -0.340 0.000 0.928 438 T CB -0.705 67.996 68.868 -0.279 0.000 1.154 438 T HN 0.645 nan 8.240 nan 0.000 0.516 439 W N 2.917 123.991 121.300 -0.377 0.000 2.318 439 W HA -0.287 4.373 4.660 0.000 0.000 0.313 439 W C 1.401 177.768 176.519 -0.253 0.000 1.221 439 W CA 1.841 59.009 57.345 -0.295 0.000 1.266 439 W CB -1.406 27.888 29.460 -0.276 0.000 1.150 439 W HN 0.705 nan 8.180 nan 0.000 0.496 440 H N -0.254 117.940 119.070 -1.459 0.000 2.436 440 H HA 0.093 4.649 4.556 0.000 0.000 0.294 440 H C 1.957 176.871 175.328 -0.690 0.000 1.048 440 H CA 2.052 57.224 56.048 -1.461 0.000 1.353 440 H CB -1.114 27.184 29.762 -2.441 0.000 1.414 440 H HN -0.091 nan 8.280 nan 0.000 0.536 441 T N 0.649 114.729 114.554 -0.790 0.000 2.684 441 T HA -0.228 4.122 4.350 0.000 0.000 0.267 441 T C 1.757 176.338 174.700 -0.199 0.000 1.036 441 T CA 1.728 63.602 62.100 -0.377 0.000 1.148 441 T CB -0.238 68.388 68.868 -0.403 0.000 0.863 441 T HN 0.593 nan 8.240 nan 0.000 0.436 442 E N 0.522 120.605 120.200 -0.195 0.000 2.085 442 E HA -0.110 4.241 4.350 0.000 0.000 0.194 442 E C 2.065 178.694 176.600 0.049 0.000 0.994 442 E CA 0.893 57.258 56.400 -0.058 0.000 0.801 442 E CB -0.174 29.493 29.700 -0.054 0.000 0.743 442 E HN 0.455 nan 8.360 nan 0.000 0.453 443 L N 0.136 121.376 121.223 0.029 0.000 2.217 443 L HA -0.062 4.278 4.340 0.000 0.000 0.211 443 L C 2.444 179.407 176.870 0.155 0.000 1.107 443 L CA 1.410 56.336 54.840 0.142 0.000 0.783 443 L CB -0.169 41.970 42.059 0.133 0.000 0.919 443 L HN 0.269 nan 8.230 nan 0.000 0.442 444 T N -4.149 110.420 114.554 0.026 0.000 3.086 444 T HA 0.115 4.466 4.350 0.000 0.000 0.250 444 T C 0.766 175.388 174.700 -0.131 0.000 1.074 444 T CA -0.453 61.618 62.100 -0.049 0.000 0.988 444 T CB -0.031 68.817 68.868 -0.033 0.000 0.988 444 T HN 0.049 nan 8.240 nan 0.000 0.530 445 K N 2.091 122.461 120.400 -0.049 0.000 2.457 445 K HA 0.218 4.538 4.320 0.000 0.000 0.269 445 K C 0.468 176.881 176.600 -0.311 0.000 0.969 445 K CA 0.612 56.867 56.287 -0.053 0.000 0.921 445 K CB -0.191 32.423 32.500 0.191 0.000 0.940 445 K HN 0.349 nan 8.250 nan 0.000 0.517 446 T N 0.000 114.461 114.554 -0.156 0.000 3.816 446 T HA 0.000 4.350 4.350 0.000 0.000 0.228 446 T CA 0.000 61.995 62.100 -0.176 0.000 1.349 446 T CB 0.000 68.801 68.868 -0.112 0.000 0.612 446 T HN 0.000 nan 8.240 nan 0.000 0.658