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 1o7w_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 TFGPAGFWES DDNDNMETAS QNGKKYQSRD SDLLSNLGFG EDVYGDAVYP DATA SEQUENCE GVVGKSAIGE TSYRGFYRAY QAHVSSSNWA EFEHASSTWH TELTKTT 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 0.000 175.866 176.300 -0.724 0.000 1.140 1 M CA 0.000 55.024 55.300 -0.459 0.000 0.988 1 M CB 0.000 32.300 32.600 -0.501 0.000 1.302 2 N N 3.581 121.997 118.700 -0.474 0.000 2.439 2 N HA 0.212 4.953 4.740 0.000 0.000 0.243 2 N C -0.358 174.934 175.510 -0.364 0.000 1.088 2 N CA 0.213 53.042 53.050 -0.367 0.000 0.940 2 N CB 0.242 38.625 38.487 -0.173 0.000 1.180 2 N HN 0.685 nan 8.380 nan 0.000 0.505 3 Y N 2.401 122.619 120.300 -0.136 0.000 2.509 3 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 3 Y C 1.681 177.549 175.900 -0.054 0.000 1.133 3 Y CA 0.572 58.583 58.100 -0.149 0.000 1.283 3 Y CB 0.059 38.291 38.460 -0.381 0.000 1.001 3 Y HN 0.554 nan 8.280 nan 0.000 0.555 4 N N -0.138 118.598 118.700 0.059 0.000 2.244 4 N HA -0.142 4.598 4.740 0.000 0.000 0.183 4 N C 1.146 176.670 175.510 0.024 0.000 1.016 4 N CA 1.279 54.358 53.050 0.049 0.000 0.866 4 N CB 0.003 38.509 38.487 0.030 0.000 0.980 4 N HN 0.289 nan 8.380 nan 0.000 0.430 5 N N -0.002 118.695 118.700 -0.005 0.000 2.397 5 N HA -0.000 4.740 4.740 0.000 0.000 0.190 5 N C -0.015 175.487 175.510 -0.013 0.000 1.099 5 N CA 0.172 53.215 53.050 -0.012 0.000 0.876 5 N CB 0.172 38.643 38.487 -0.027 0.000 1.143 5 N HN 0.035 nan 8.380 nan 0.000 0.468 6 K N 1.955 122.340 120.400 -0.024 0.000 2.447 6 K HA 0.130 4.450 4.320 0.000 0.000 0.281 6 K C -0.358 176.256 176.600 0.024 0.000 1.031 6 K CA 0.206 56.484 56.287 -0.016 0.000 1.019 6 K CB -0.027 32.447 32.500 -0.042 0.000 0.918 6 K HN 0.044 nan 8.250 nan 0.000 0.476 7 I N 7.705 128.283 120.570 0.013 0.000 2.278 7 I HA 0.009 4.179 4.170 0.000 0.000 0.296 7 I C 0.755 176.892 176.117 0.034 0.000 1.121 7 I CA -0.063 61.250 61.300 0.022 0.000 1.267 7 I CB 0.234 38.235 38.000 0.001 0.000 1.447 7 I HN 0.634 nan 8.210 nan 0.000 0.509 8 L N 5.862 127.131 121.223 0.076 0.000 2.307 8 L HA 0.147 4.487 4.340 0.000 0.000 0.211 8 L C 0.297 177.206 176.870 0.065 0.000 1.099 8 L CA 0.593 55.491 54.840 0.096 0.000 0.816 8 L CB 0.117 42.295 42.059 0.199 0.000 0.952 8 L HN 0.309 nan 8.230 nan 0.000 0.455 9 V N -0.265 119.698 119.914 0.081 0.000 2.531 9 V HA 0.253 4.374 4.120 0.000 0.000 0.301 9 V C 0.138 176.247 176.094 0.025 0.000 1.034 9 V CA -0.849 61.485 62.300 0.057 0.000 0.865 9 V CB 1.767 33.694 31.823 0.172 0.000 0.995 9 V HN 0.234 nan 8.190 nan 0.000 0.424 10 S N 2.858 118.545 115.700 -0.020 0.000 2.624 10 S HA 0.355 4.826 4.470 0.000 0.000 0.263 10 S C 0.101 174.678 174.600 -0.039 0.000 1.287 10 S CA -0.488 57.688 58.200 -0.039 0.000 0.990 10 S CB 0.797 63.954 63.200 -0.072 0.000 0.950 10 S HN 0.848 nan 8.310 nan 0.000 0.561 11 E N 0.062 120.233 120.200 -0.049 0.000 2.502 11 E HA 0.064 4.414 4.350 0.000 0.000 0.261 11 E C -0.110 176.440 176.600 -0.083 0.000 0.974 11 E CA 0.729 57.102 56.400 -0.047 0.000 0.936 11 E CB -0.074 29.602 29.700 -0.041 0.000 0.926 11 E HN 0.799 nan 8.360 nan 0.000 0.459 12 S N 2.096 117.775 115.700 -0.035 0.000 3.084 12 S HA -0.221 4.250 4.470 0.000 0.000 0.277 12 S C 0.896 175.483 174.600 -0.023 0.000 1.295 12 S CA 0.847 59.035 58.200 -0.019 0.000 1.170 12 S CB -1.963 61.177 63.200 -0.100 0.000 1.412 12 S HN 1.299 nan 8.310 nan 0.000 0.669 13 G N 0.124 108.927 108.800 0.006 0.000 2.143 13 G HA2 -0.341 3.619 3.960 0.000 0.000 0.248 13 G HA3 -0.341 3.619 3.960 0.000 0.000 0.248 13 G C 0.514 175.413 174.900 -0.001 0.000 0.991 13 G CA 0.490 45.639 45.100 0.081 0.000 0.689 13 G HN 0.644 nan 8.290 nan 0.000 0.522 14 L N 0.178 121.319 121.223 -0.137 0.000 2.201 14 L HA 0.186 4.527 4.340 0.000 0.000 0.212 14 L C 1.636 178.415 176.870 -0.152 0.000 1.105 14 L CA 1.523 56.231 54.840 -0.220 0.000 0.775 14 L CB -0.248 41.597 42.059 -0.355 0.000 0.913 14 L HN 0.705 nan 8.230 nan 0.000 0.440 15 S N -1.787 113.837 115.700 -0.127 0.000 2.570 15 S HA 0.648 5.118 4.470 0.000 0.000 0.270 15 S C -1.160 173.340 174.600 -0.166 0.000 1.149 15 S CA -1.002 57.111 58.200 -0.145 0.000 0.837 15 S CB 2.458 65.580 63.200 -0.131 0.000 1.124 15 S HN 0.007 nan 8.310 nan 0.000 0.465 16 Q N 0.830 120.487 119.800 -0.237 0.000 2.359 16 Q HA 0.556 4.897 4.340 0.000 0.000 0.274 16 Q C -1.318 174.550 176.000 -0.220 0.000 1.074 16 Q CA -0.916 54.717 55.803 -0.284 0.000 0.810 16 Q CB 1.519 29.902 28.738 -0.591 0.000 1.342 16 Q HN 0.505 nan 8.270 nan 0.000 0.427 17 K N 1.354 121.670 120.400 -0.140 0.000 2.412 17 K HA -0.019 4.301 4.320 0.000 0.000 0.281 17 K C 0.526 177.072 176.600 -0.091 0.000 1.027 17 K CA 0.287 56.523 56.287 -0.084 0.000 0.989 17 K CB 0.225 32.705 32.500 -0.033 0.000 0.935 17 K HN 0.795 nan 8.250 nan 0.000 0.475 18 H N 2.108 121.082 119.070 -0.160 0.000 2.456 18 H HA -0.144 4.413 4.556 0.000 0.000 0.296 18 H C 1.737 176.984 175.328 -0.135 0.000 1.079 18 H CA 1.217 57.163 56.048 -0.169 0.000 1.322 18 H CB 0.333 30.039 29.762 -0.094 0.000 1.388 18 H HN 0.469 nan 8.280 nan 0.000 0.538 19 L N 0.678 121.918 121.223 0.030 0.000 2.261 19 L HA -0.147 4.193 4.340 0.000 0.000 0.216 19 L C 2.163 179.065 176.870 0.053 0.000 1.114 19 L CA 1.594 56.443 54.840 0.016 0.000 0.777 19 L CB -1.028 41.042 42.059 0.017 0.000 0.910 19 L HN 0.424 nan 8.230 nan 0.000 0.440 20 I N -3.004 117.565 120.570 -0.003 0.000 2.567 20 I HA -0.194 3.976 4.170 0.000 0.000 0.257 20 I C 1.896 178.062 176.117 0.083 0.000 1.184 20 I CA 1.323 62.645 61.300 0.035 0.000 1.451 20 I CB -0.870 37.098 38.000 -0.052 0.000 1.089 20 I HN 0.232 nan 8.210 nan 0.000 0.441 21 H N 1.063 120.176 119.070 0.072 0.000 2.548 21 H HA 0.305 4.861 4.556 0.000 0.000 0.265 21 H C 2.015 177.380 175.328 0.062 0.000 0.969 21 H CA 0.686 56.762 56.048 0.047 0.000 1.155 21 H CB 0.547 30.349 29.762 0.067 0.000 1.394 21 H HN 0.564 nan 8.280 nan 0.000 0.570 22 G N -0.995 107.906 108.800 0.169 0.000 2.958 22 G HA2 -0.070 3.891 3.960 0.000 0.000 0.225 22 G HA3 -0.070 3.891 3.960 0.000 0.000 0.225 22 G C 0.121 175.089 174.900 0.113 0.000 1.036 22 G CA -0.157 45.006 45.100 0.105 0.000 0.880 22 G HN 0.147 nan 8.290 nan 0.000 0.557 23 D N 1.128 121.621 120.400 0.154 0.000 2.325 23 D HA 0.128 4.768 4.640 0.000 0.000 0.251 23 D C 0.779 177.211 176.300 0.220 0.000 1.196 23 D CA -0.195 53.903 54.000 0.164 0.000 0.866 23 D CB 1.177 42.082 40.800 0.174 0.000 1.101 23 D HN 0.084 nan 8.370 nan 0.000 0.476 24 E N 3.231 123.534 120.200 0.172 0.000 2.152 24 E HA -0.132 4.219 4.350 0.000 0.000 0.192 24 E C 1.382 178.142 176.600 0.267 0.000 0.983 24 E CA 0.711 57.229 56.400 0.196 0.000 0.818 24 E CB 0.234 29.992 29.700 0.098 0.000 0.758 24 E HN 0.678 nan 8.360 nan 0.000 0.467 25 E N 0.777 121.116 120.200 0.231 0.000 2.085 25 E HA -0.183 4.168 4.350 0.000 0.000 0.194 25 E C 2.128 178.921 176.600 0.322 0.000 0.994 25 E CA 0.686 57.242 56.400 0.261 0.000 0.801 25 E CB -0.121 29.719 29.700 0.233 0.000 0.743 25 E HN 0.052 nan 8.360 nan 0.000 0.453 26 L N 0.502 121.927 121.223 0.337 0.000 2.093 26 L HA -0.114 4.226 4.340 0.000 0.000 0.208 26 L C 2.058 179.115 176.870 0.312 0.000 1.085 26 L CA 1.433 56.446 54.840 0.288 0.000 0.755 26 L CB -0.567 41.689 42.059 0.329 0.000 0.904 26 L HN 0.059 nan 8.230 nan 0.000 0.435 27 F N 0.010 120.105 119.950 0.242 0.000 2.095 27 F HA -0.292 4.236 4.527 0.000 0.000 0.298 27 F C 2.447 178.367 175.800 0.200 0.000 1.104 27 F CA 1.923 60.084 58.000 0.268 0.000 1.232 27 F CB -0.214 38.926 39.000 0.233 0.000 0.987 27 F HN 0.182 nan 8.300 nan 0.000 0.475 28 Q N -0.570 119.433 119.800 0.339 0.000 2.096 28 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 28 Q C 2.144 178.177 176.000 0.055 0.000 0.982 28 Q CA 2.076 57.989 55.803 0.184 0.000 0.850 28 Q CB -1.032 27.837 28.738 0.217 0.000 0.901 28 Q HN 0.624 nan 8.270 nan 0.000 0.422 29 H N 1.021 120.064 119.070 -0.046 0.000 2.387 29 H HA -0.051 4.506 4.556 0.000 0.000 0.299 29 H C 1.641 176.857 175.328 -0.187 0.000 1.090 29 H CA 1.705 57.637 56.048 -0.194 0.000 1.332 29 H CB 0.270 29.695 29.762 -0.561 0.000 1.386 29 H HN 0.308 nan 8.280 nan 0.000 0.516 30 E N 0.039 120.161 120.200 -0.129 0.000 2.153 30 E HA -0.134 4.216 4.350 0.000 0.000 0.194 30 E C 2.265 178.804 176.600 -0.100 0.000 0.988 30 E CA 0.958 57.298 56.400 -0.099 0.000 0.811 30 E CB -0.009 29.803 29.700 0.186 0.000 0.746 30 E HN 0.492 nan 8.360 nan 0.000 0.466 31 L N 1.109 122.240 121.223 -0.153 0.000 2.042 31 L HA -0.236 4.104 4.340 0.000 0.000 0.210 31 L C 2.668 179.464 176.870 -0.124 0.000 1.076 31 L CA 1.359 56.129 54.840 -0.116 0.000 0.749 31 L CB -0.461 41.491 42.059 -0.179 0.000 0.893 31 L HN 0.093 nan 8.230 nan 0.000 0.432 32 K N 0.045 120.321 120.400 -0.206 0.000 2.021 32 K HA -0.131 4.189 4.320 0.000 0.000 0.205 32 K C 2.040 178.460 176.600 -0.301 0.000 1.047 32 K CA 1.874 58.018 56.287 -0.237 0.000 0.943 32 K CB 0.018 32.365 32.500 -0.256 0.000 0.725 32 K HN 0.372 nan 8.250 nan 0.000 0.439 33 T N -1.179 113.117 114.554 -0.429 0.000 3.057 33 T HA 0.124 4.474 4.350 0.000 0.000 0.254 33 T C 1.827 176.259 174.700 -0.447 0.000 1.094 33 T CA -0.012 61.832 62.100 -0.428 0.000 1.088 33 T CB 0.205 68.776 68.868 -0.494 0.000 0.934 33 T HN 0.027 nan 8.240 nan 0.000 0.497 34 I N -0.366 119.942 120.570 -0.437 0.000 3.196 34 I HA 0.306 4.477 4.170 0.000 0.000 0.248 34 I C 1.887 177.609 176.117 -0.659 0.000 1.105 34 I CA 0.413 61.351 61.300 -0.605 0.000 1.482 34 I CB -1.071 36.519 38.000 -0.684 0.000 1.400 34 I HN 0.150 nan 8.210 nan 0.000 0.464 35 F N 1.597 121.352 119.950 -0.325 0.000 2.367 35 F HA 0.096 4.623 4.527 0.000 0.000 0.298 35 F C 2.448 178.173 175.800 -0.126 0.000 1.094 35 F CA 0.968 58.808 58.000 -0.266 0.000 1.409 35 F CB -0.456 38.357 39.000 -0.311 0.000 1.064 35 F HN 0.012 nan 8.300 nan 0.000 0.528 36 A N -0.431 122.392 122.820 0.004 0.000 2.218 36 A HA 0.049 4.369 4.320 0.000 0.000 0.209 36 A C 2.107 179.680 177.584 -0.018 0.000 1.168 36 A CA 0.520 52.588 52.037 0.051 0.000 0.804 36 A CB -0.443 18.502 19.000 -0.091 0.000 0.834 36 A HN 0.343 nan 8.150 nan 0.000 0.482 37 R N -0.876 119.525 120.500 -0.165 0.000 2.250 37 R HA 0.145 4.485 4.340 0.000 0.000 0.194 37 R C -0.065 176.155 176.300 -0.134 0.000 0.927 37 R CA 0.090 56.052 56.100 -0.229 0.000 1.052 37 R CB 0.177 30.155 30.300 -0.537 0.000 1.055 37 R HN 0.432 nan 8.270 nan 0.000 0.537 38 N N -0.781 117.790 118.700 -0.215 0.000 2.518 38 N HA 0.108 4.848 4.740 0.000 0.000 0.284 38 N C -1.336 174.001 175.510 -0.288 0.000 1.230 38 N CA -0.448 52.527 53.050 -0.125 0.000 0.941 38 N CB 0.599 39.090 38.487 0.007 0.000 1.219 38 N HN -0.020 nan 8.380 nan 0.000 0.560 39 W N 1.131 122.195 121.300 -0.393 0.000 2.287 39 W HA 0.445 5.105 4.660 0.000 0.000 0.313 39 W C -0.104 176.417 176.519 0.002 0.000 1.267 39 W CA -0.348 56.799 57.345 -0.330 0.000 1.201 39 W CB 0.421 29.478 29.460 -0.671 0.000 1.196 39 W HN 0.082 nan 8.180 nan 0.000 0.536 40 L N 4.090 125.497 121.223 0.308 0.000 2.381 40 L HA 0.450 4.790 4.340 0.000 0.000 0.268 40 L C -0.489 176.515 176.870 0.222 0.000 0.997 40 L CA -1.352 53.636 54.840 0.246 0.000 0.818 40 L CB 1.349 43.432 42.059 0.041 0.000 1.310 40 L HN 0.207 nan 8.230 nan 0.000 0.416 41 F N 2.216 122.158 119.950 -0.013 0.000 2.495 41 F HA 0.271 4.798 4.527 0.000 0.000 0.365 41 F C 0.352 176.022 175.800 -0.217 0.000 1.090 41 F CA 0.133 57.903 58.000 -0.383 0.000 1.235 41 F CB 0.574 39.404 39.000 -0.283 0.000 1.119 41 F HN 0.345 nan 8.300 nan 0.000 0.562 42 L N 2.720 123.160 121.223 -1.305 0.000 2.590 42 L HA 0.296 4.636 4.340 0.000 0.000 0.181 42 L C 0.688 176.979 176.870 -0.964 0.000 1.134 42 L CA 0.524 54.872 54.840 -0.820 0.000 0.850 42 L CB 0.064 41.835 42.059 -0.480 0.000 1.172 42 L HN 0.693 nan 8.230 nan 0.000 0.498 43 T N -2.824 111.005 114.554 -1.209 0.000 2.661 43 T HA 0.242 4.592 4.350 0.000 0.000 0.303 43 T C -2.014 172.496 174.700 -0.317 0.000 1.658 43 T CA -0.529 61.228 62.100 -0.572 0.000 0.974 43 T CB 1.187 69.923 68.868 -0.219 0.000 1.857 43 T HN 0.172 nan 8.240 nan 0.000 0.475 44 H N 0.779 119.704 119.070 -0.241 0.000 2.572 44 H HA 0.363 4.919 4.556 0.000 0.000 0.359 44 H C 0.310 175.505 175.328 -0.222 0.000 1.134 44 H CA -0.402 55.457 56.048 -0.315 0.000 1.187 44 H CB 2.196 31.639 29.762 -0.531 0.000 1.597 44 H HN 0.699 nan 8.280 nan 0.000 0.524 45 D N 1.893 122.012 120.400 -0.470 0.000 2.200 45 D HA -0.226 4.414 4.640 0.000 0.000 0.192 45 D C 1.931 178.222 176.300 -0.015 0.000 1.008 45 D CA 2.256 56.128 54.000 -0.214 0.000 0.872 45 D CB -0.127 40.509 40.800 -0.273 0.000 0.923 45 D HN 0.633 nan 8.370 nan 0.000 0.447 46 S N -0.593 115.231 115.700 0.206 0.000 2.474 46 S HA -0.102 4.369 4.470 0.000 0.000 0.235 46 S C 1.746 176.354 174.600 0.014 0.000 0.997 46 S CA 0.441 58.694 58.200 0.089 0.000 0.949 46 S CB -0.033 63.169 63.200 0.003 0.000 0.766 46 S HN 0.085 nan 8.310 nan 0.000 0.517 47 L N 1.208 122.440 121.223 0.016 0.000 2.416 47 L HA 0.480 4.820 4.340 0.000 0.000 0.216 47 L C 1.046 177.910 176.870 -0.011 0.000 1.098 47 L CA 0.694 55.535 54.840 0.001 0.000 0.840 47 L CB -0.367 41.706 42.059 0.023 0.000 0.981 47 L HN 0.629 nan 8.230 nan 0.000 0.462 48 I N -4.032 116.530 120.570 -0.013 0.000 2.956 48 I HA 0.310 4.480 4.170 0.000 0.000 0.311 48 I C -1.868 174.246 176.117 -0.005 0.000 1.436 48 I CA -1.262 60.035 61.300 -0.006 0.000 0.872 48 I CB 1.099 39.106 38.000 0.012 0.000 2.099 48 I HN -0.159 nan 8.210 nan 0.000 0.624 49 P HA 0.091 nan 4.420 nan 0.000 0.222 49 P C 0.721 178.021 177.300 -0.000 0.000 1.153 49 P CA 0.931 64.026 63.100 -0.008 0.000 0.798 49 P CB 0.438 32.134 31.700 -0.008 0.000 0.796 50 A N 0.131 122.955 122.820 0.008 0.000 2.337 50 A HA 0.656 4.976 4.320 0.000 0.000 0.331 50 A C -2.726 174.874 177.584 0.027 0.000 1.137 50 A CA -2.316 49.729 52.037 0.013 0.000 0.807 50 A CB 0.103 19.109 19.000 0.009 0.000 1.250 50 A HN -0.143 nan 8.150 nan 0.000 0.468 51 P HA 0.212 nan 4.420 nan 0.000 0.261 51 P C 1.055 178.384 177.300 0.049 0.000 1.173 51 P CA 2.307 65.429 63.100 0.036 0.000 0.760 51 P CB 0.550 32.264 31.700 0.023 0.000 0.783 52 G N 2.172 111.018 108.800 0.077 0.000 2.241 52 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 52 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 52 G C -0.006 175.010 174.900 0.193 0.000 0.998 52 G CA -0.296 44.866 45.100 0.103 0.000 0.621 52 G HN 0.495 nan 8.290 nan 0.000 0.519 53 D N 0.607 121.090 120.400 0.138 0.000 2.414 53 D HA 0.539 5.179 4.640 0.000 0.000 0.242 53 D C 0.389 176.824 176.300 0.224 0.000 1.129 53 D CA 0.855 54.923 54.000 0.113 0.000 0.885 53 D CB 0.436 41.257 40.800 0.035 0.000 1.198 53 D HN 0.687 nan 8.370 nan 0.000 0.437 54 Y N -1.004 119.370 120.300 0.123 0.000 2.588 54 Y HA 0.640 5.190 4.550 0.000 0.000 0.343 54 Y C -1.046 174.915 175.900 0.101 0.000 1.065 54 Y CA -1.275 56.912 58.100 0.145 0.000 1.038 54 Y CB 0.877 39.502 38.460 0.275 0.000 1.297 54 Y HN 0.192 nan 8.280 nan 0.000 0.467 55 V N -1.309 118.717 119.914 0.188 0.000 3.130 55 V HA 0.895 5.015 4.120 0.000 0.000 0.310 55 V C -0.414 175.808 176.094 0.213 0.000 1.158 55 V CA -0.540 61.833 62.300 0.122 0.000 1.029 55 V CB 1.388 33.261 31.823 0.082 0.000 1.057 55 V HN 1.192 nan 8.190 nan 0.000 0.436 56 T N -0.296 114.372 114.554 0.191 0.000 2.929 56 T HA 0.937 5.287 4.350 0.000 0.000 0.284 56 T C -0.118 174.732 174.700 0.250 0.000 1.014 56 T CA -0.009 62.196 62.100 0.175 0.000 1.051 56 T CB 1.519 70.478 68.868 0.152 0.000 1.028 56 T HN 2.060 nan 8.240 nan 0.000 0.485 57 A N 1.760 124.693 122.820 0.188 0.000 2.594 57 A HA 0.766 5.086 4.320 0.000 0.000 0.291 57 A C -0.989 176.605 177.584 0.017 0.000 1.105 57 A CA -1.132 51.003 52.037 0.163 0.000 0.694 57 A CB 1.401 20.407 19.000 0.010 0.000 1.291 57 A HN 0.665 nan 8.150 nan 0.000 0.410 58 K N 0.603 120.895 120.400 -0.181 0.000 2.110 58 K HA 0.627 4.947 4.320 0.000 0.000 0.263 58 K C -0.947 175.542 176.600 -0.185 0.000 0.975 58 K CA -0.035 56.146 56.287 -0.177 0.000 0.895 58 K CB 1.293 33.629 32.500 -0.274 0.000 1.060 58 K HN 0.732 nan 8.250 nan 0.000 0.448 59 M N 1.729 121.274 119.600 -0.091 0.000 2.022 59 M HA 0.217 4.697 4.480 0.000 0.000 0.298 59 M C 0.594 176.879 176.300 -0.026 0.000 0.909 59 M CA -0.210 55.062 55.300 -0.047 0.000 0.914 59 M CB 1.579 34.163 32.600 -0.027 0.000 1.486 59 M HN 0.948 nan 8.290 nan 0.000 0.415 60 G N 2.955 111.626 108.800 -0.216 0.000 2.611 60 G HA2 -0.321 3.639 3.960 0.000 0.000 0.301 60 G HA3 -0.321 3.639 3.960 0.000 0.000 0.301 60 G C 0.446 175.117 174.900 -0.381 0.000 1.233 60 G CA 0.665 45.409 45.100 -0.594 0.000 0.993 60 G HN 0.929 nan 8.290 nan 0.000 0.553 61 I N -1.040 119.369 120.570 -0.268 0.000 3.578 61 I HA 0.314 4.484 4.170 0.000 0.000 0.295 61 I C 0.066 176.145 176.117 -0.064 0.000 1.280 61 I CA 0.333 61.562 61.300 -0.119 0.000 1.347 61 I CB -0.186 37.791 38.000 -0.039 0.000 1.051 61 I HN 0.179 nan 8.210 nan 0.000 0.460 62 D N 3.139 123.509 120.400 -0.051 0.000 2.339 62 D HA 0.150 4.790 4.640 0.000 0.000 0.245 62 D C -0.474 175.839 176.300 0.021 0.000 1.115 62 D CA 0.138 54.135 54.000 -0.006 0.000 0.917 62 D CB 1.713 42.527 40.800 0.023 0.000 1.192 62 D HN 0.347 nan 8.370 nan 0.000 0.428 63 E N 0.736 120.953 120.200 0.027 0.000 2.179 63 E HA 0.430 4.781 4.350 0.000 0.000 0.275 63 E C -0.997 175.627 176.600 0.040 0.000 0.945 63 E CA -0.832 55.589 56.400 0.036 0.000 0.792 63 E CB 1.489 31.212 29.700 0.039 0.000 1.125 63 E HN 0.251 nan 8.360 nan 0.000 0.397 64 V N 1.473 121.407 119.914 0.033 0.000 2.914 64 V HA 0.615 4.735 4.120 0.000 0.000 0.314 64 V C -0.410 175.687 176.094 0.005 0.000 1.084 64 V CA -0.957 61.355 62.300 0.019 0.000 0.963 64 V CB 1.523 33.338 31.823 -0.014 0.000 1.025 64 V HN 0.625 nan 8.190 nan 0.000 0.432 65 I N 2.505 123.070 120.570 -0.009 0.000 2.359 65 I HA 0.578 4.748 4.170 0.000 0.000 0.294 65 I C -0.651 175.500 176.117 0.057 0.000 0.987 65 I CA -0.801 60.486 61.300 -0.022 0.000 1.225 65 I CB 1.878 39.733 38.000 -0.242 0.000 1.366 65 I HN 0.450 nan 8.210 nan 0.000 0.466 66 V N 4.895 124.866 119.914 0.095 0.000 2.376 66 V HA 0.420 4.540 4.120 0.000 0.000 0.287 66 V C -0.197 175.999 176.094 0.170 0.000 1.015 66 V CA -0.376 61.962 62.300 0.063 0.000 0.834 66 V CB 1.399 33.215 31.823 -0.011 0.000 1.001 66 V HN 0.783 nan 8.190 nan 0.000 0.428 67 S N 4.410 120.228 115.700 0.197 0.000 2.532 67 S HA 0.675 5.145 4.470 0.000 0.000 0.299 67 S C -0.538 174.171 174.600 0.182 0.000 1.105 67 S CA -0.842 57.526 58.200 0.281 0.000 1.018 67 S CB 1.538 64.986 63.200 0.415 0.000 1.021 67 S HN 0.757 nan 8.310 nan 0.000 0.483 68 R N 3.309 123.901 120.500 0.153 0.000 2.296 68 R HA 0.308 4.648 4.340 0.000 0.000 0.323 68 R C 0.096 176.456 176.300 0.100 0.000 1.067 68 R CA 0.028 56.184 56.100 0.094 0.000 0.946 68 R CB 0.227 30.567 30.300 0.066 0.000 0.991 68 R HN 0.604 nan 8.270 nan 0.000 0.448 69 Q N 2.731 122.582 119.800 0.084 0.000 2.382 69 Q HA 0.094 4.435 4.340 0.000 0.000 0.229 69 Q C 0.496 176.525 176.000 0.048 0.000 1.006 69 Q CA -0.317 55.532 55.803 0.077 0.000 0.916 69 Q CB 0.546 29.330 28.738 0.077 0.000 1.235 69 Q HN 0.586 nan 8.270 nan 0.000 0.512 70 N N 1.354 120.077 118.700 0.039 0.000 2.223 70 N HA -0.159 4.581 4.740 0.000 0.000 0.185 70 N C 0.722 176.243 175.510 0.019 0.000 1.016 70 N CA 1.318 54.382 53.050 0.024 0.000 0.863 70 N CB -0.052 38.444 38.487 0.016 0.000 0.983 70 N HN 0.572 nan 8.380 nan 0.000 0.429 71 D N -1.263 119.150 120.400 0.022 0.000 2.328 71 D HA 0.122 4.763 4.640 0.000 0.000 0.226 71 D C 1.201 177.508 176.300 0.012 0.000 1.066 71 D CA 0.575 54.584 54.000 0.016 0.000 0.861 71 D CB -0.321 40.489 40.800 0.017 0.000 0.912 71 D HN 0.233 nan 8.370 nan 0.000 0.521 72 G N 0.005 108.813 108.800 0.014 0.000 2.217 72 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 72 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 72 G C 0.519 175.422 174.900 0.004 0.000 0.990 72 G CA 0.471 45.575 45.100 0.007 0.000 0.627 72 G HN 0.844 nan 8.290 nan 0.000 0.522 73 S N -0.285 115.422 115.700 0.011 0.000 2.634 73 S HA 0.759 5.229 4.470 0.000 0.000 0.261 73 S C 0.128 174.736 174.600 0.013 0.000 1.271 73 S CA -0.332 57.872 58.200 0.006 0.000 0.985 73 S CB 1.660 64.867 63.200 0.010 0.000 0.968 73 S HN 0.700 nan 8.310 nan 0.000 0.568 74 I N 0.788 121.357 120.570 -0.002 0.000 2.498 74 I HA 0.495 4.665 4.170 0.000 0.000 0.290 74 I C 0.045 176.142 176.117 -0.034 0.000 1.032 74 I CA -0.635 60.663 61.300 -0.005 0.000 1.073 74 I CB 1.934 39.915 38.000 -0.031 0.000 1.251 74 I HN 0.608 nan 8.210 nan 0.000 0.426 75 R N 4.034 124.516 120.500 -0.030 0.000 2.803 75 R HA 0.905 5.246 4.340 0.000 0.000 0.276 75 R C -1.062 175.021 176.300 -0.363 0.000 0.978 75 R CA -0.901 55.078 56.100 -0.201 0.000 0.939 75 R CB 2.358 32.580 30.300 -0.130 0.000 1.179 75 R HN 0.679 nan 8.270 nan 0.000 0.472 76 A N 2.088 124.500 122.820 -0.680 0.000 2.414 76 A HA 0.826 5.147 4.320 0.000 0.000 0.306 76 A C -1.412 175.643 177.584 -0.882 0.000 1.054 76 A CA -0.568 51.138 52.037 -0.552 0.000 0.724 76 A CB 0.902 19.718 19.000 -0.307 0.000 1.267 76 A HN 0.550 nan 8.150 nan 0.000 0.418 77 F N 0.679 120.607 119.950 -0.036 0.000 2.588 77 F HA 0.505 5.032 4.527 0.000 0.000 0.310 77 F C -0.189 175.583 175.800 -0.046 0.000 1.082 77 F CA -0.962 57.017 58.000 -0.035 0.000 0.929 77 F CB 1.549 40.510 39.000 -0.066 0.000 1.254 77 F HN 0.373 nan 8.300 nan 0.000 0.455 78 L N 2.486 123.805 121.223 0.160 0.000 2.578 78 L HA -0.010 4.330 4.340 0.000 0.000 0.279 78 L C 0.743 177.610 176.870 -0.005 0.000 1.227 78 L CA 0.226 55.111 54.840 0.076 0.000 0.900 78 L CB -0.217 41.870 42.059 0.047 0.000 1.144 78 L HN 0.550 nan 8.230 nan 0.000 0.496 79 N N 3.326 122.006 118.700 -0.033 0.000 3.259 79 N HA 0.163 4.904 4.740 0.000 0.000 0.308 79 N C -1.493 173.963 175.510 -0.090 0.000 1.334 79 N CA 0.057 53.050 53.050 -0.095 0.000 1.202 79 N CB -0.197 38.248 38.487 -0.070 0.000 1.485 79 N HN 0.261 nan 8.380 nan 0.000 0.549 80 V N 1.001 120.848 119.914 -0.112 0.000 2.612 80 V HA 0.202 4.323 4.120 0.000 0.000 0.301 80 V C 0.022 176.036 176.094 -0.133 0.000 1.059 80 V CA -1.401 60.848 62.300 -0.086 0.000 0.886 80 V CB 1.251 33.042 31.823 -0.054 0.000 1.007 80 V HN 0.323 nan 8.190 nan 0.000 0.426 81 C N 5.705 124.954 119.300 -0.084 0.000 2.642 81 C HA 0.194 4.654 4.460 0.000 0.000 0.420 81 C C 2.036 177.037 174.990 0.019 0.000 1.349 81 C CA -0.169 58.825 59.018 -0.040 0.000 1.821 81 C CB 0.010 27.818 27.740 0.113 0.000 2.637 81 C HN 0.926 nan 8.230 nan 0.000 0.605 82 R N 2.145 122.742 120.500 0.162 0.000 2.307 82 R HA -0.017 4.323 4.340 0.000 0.000 0.199 82 R C 1.739 178.110 176.300 0.119 0.000 1.000 82 R CA 0.813 57.039 56.100 0.209 0.000 1.023 82 R CB -0.743 29.817 30.300 0.433 0.000 0.908 82 R HN 0.890 nan 8.270 nan 0.000 0.473 83 H N 0.391 119.287 119.070 -0.292 0.000 2.347 83 H HA 0.125 4.682 4.556 0.000 0.000 0.321 83 H C 0.555 175.684 175.328 -0.332 0.000 1.075 83 H CA 0.403 56.039 56.048 -0.687 0.000 1.454 83 H CB 0.602 29.403 29.762 -1.601 0.000 1.477 83 H HN -0.130 nan 8.280 nan 0.000 0.571 84 R N -0.053 120.128 120.500 -0.532 0.000 2.546 84 R HA 0.167 4.507 4.340 0.000 0.000 0.320 84 R C 0.665 176.919 176.300 -0.078 0.000 1.021 84 R CA 0.519 56.405 56.100 -0.357 0.000 1.088 84 R CB 1.037 31.081 30.300 -0.426 0.000 1.278 84 R HN 0.768 nan 8.270 nan 0.000 0.557 85 G N 1.571 110.347 108.800 -0.041 0.000 2.141 85 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 85 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 85 G C 0.193 175.108 174.900 0.024 0.000 0.982 85 G CA 0.130 45.225 45.100 -0.007 0.000 0.662 85 G HN 0.282 nan 8.290 nan 0.000 0.527 86 K N 0.720 121.164 120.400 0.074 0.000 2.319 86 K HA 0.350 4.670 4.320 0.000 0.000 0.265 86 K C 0.372 176.989 176.600 0.027 0.000 1.000 86 K CA 0.170 56.499 56.287 0.070 0.000 0.943 86 K CB 0.151 32.737 32.500 0.144 0.000 0.950 86 K HN 0.082 nan 8.250 nan 0.000 0.485 87 T N 4.336 118.894 114.554 0.007 0.000 2.834 87 T HA 0.002 4.352 4.350 0.000 0.000 0.298 87 T C 1.228 175.926 174.700 -0.004 0.000 0.966 87 T CA -0.345 61.749 62.100 -0.009 0.000 1.141 87 T CB 0.676 69.539 68.868 -0.008 0.000 0.905 87 T HN 0.464 nan 8.240 nan 0.000 0.535 88 L N 6.025 127.226 121.223 -0.037 0.000 2.044 88 L HA 0.187 4.527 4.340 0.000 0.000 0.205 88 L C 0.579 177.439 176.870 -0.017 0.000 1.075 88 L CA 1.602 56.428 54.840 -0.024 0.000 0.747 88 L CB 0.215 42.201 42.059 -0.122 0.000 0.903 88 L HN 0.424 nan 8.230 nan 0.000 0.435 89 V N 0.240 120.108 119.914 -0.077 0.000 2.417 89 V HA 0.282 4.402 4.120 0.000 0.000 0.291 89 V C 0.787 176.889 176.094 0.014 0.000 1.024 89 V CA 0.286 62.557 62.300 -0.049 0.000 0.861 89 V CB 1.362 33.061 31.823 -0.206 0.000 0.985 89 V HN 0.417 nan 8.190 nan 0.000 0.436 90 S N 2.711 118.443 115.700 0.053 0.000 2.540 90 S HA 0.190 4.661 4.470 0.000 0.000 0.218 90 S C 0.350 174.988 174.600 0.065 0.000 0.977 90 S CA 0.084 58.313 58.200 0.050 0.000 0.918 90 S CB 0.330 63.553 63.200 0.040 0.000 0.806 90 S HN 0.752 nan 8.310 nan 0.000 0.496 91 V N -1.113 118.864 119.914 0.106 0.000 3.193 91 V HA 0.588 4.708 4.120 0.000 0.000 0.320 91 V C 0.709 176.866 176.094 0.104 0.000 1.112 91 V CA -0.810 61.551 62.300 0.102 0.000 1.026 91 V CB 1.349 33.251 31.823 0.131 0.000 1.128 91 V HN 0.133 nan 8.190 nan 0.000 0.452 92 E N 0.642 120.868 120.200 0.043 0.000 2.307 92 E HA 0.556 4.906 4.350 0.000 0.000 0.195 92 E C 0.451 177.047 176.600 -0.007 0.000 0.975 92 E CA 0.796 57.206 56.400 0.016 0.000 0.878 92 E CB 1.075 30.735 29.700 -0.066 0.000 0.845 92 E HN 1.005 nan 8.360 nan 0.000 0.488 93 A N 0.018 122.783 122.820 -0.093 0.000 2.608 93 A HA 0.753 5.073 4.320 0.000 0.000 0.292 93 A C -0.408 176.880 177.584 -0.494 0.000 1.066 93 A CA -0.158 51.697 52.037 -0.304 0.000 0.676 93 A CB 1.593 20.487 19.000 -0.177 0.000 1.277 93 A HN 0.150 nan 8.150 nan 0.000 0.413 94 G N 0.102 108.356 108.800 -0.911 0.000 2.348 94 G HA2 0.472 4.433 3.960 0.000 0.000 0.296 94 G HA3 0.472 4.433 3.960 0.000 0.000 0.296 94 G C -1.994 172.657 174.900 -0.415 0.000 1.258 94 G CA -0.088 44.686 45.100 -0.543 0.000 0.868 94 G HN 1.084 nan 8.290 nan 0.000 0.488 95 N N -0.002 118.711 118.700 0.023 0.000 2.371 95 N HA 0.685 5.425 4.740 0.000 0.000 0.291 95 N C -0.831 174.830 175.510 0.251 0.000 1.053 95 N CA 0.243 53.389 53.050 0.161 0.000 0.870 95 N CB 2.049 40.571 38.487 0.059 0.000 1.503 95 N HN 1.359 nan 8.380 nan 0.000 0.485 96 A N 2.839 125.800 122.820 0.234 0.000 2.612 96 A HA 0.384 4.704 4.320 0.000 0.000 0.293 96 A C -0.130 177.372 177.584 -0.137 0.000 1.075 96 A CA -0.541 51.502 52.037 0.011 0.000 0.680 96 A CB 1.321 20.261 19.000 -0.101 0.000 1.279 96 A HN 0.660 nan 8.150 nan 0.000 0.411 97 K N -0.106 120.185 120.400 -0.181 0.000 2.400 97 K HA 0.363 4.683 4.320 0.000 0.000 0.194 97 K C 0.747 177.144 176.600 -0.339 0.000 1.033 97 K CA 0.936 57.106 56.287 -0.195 0.000 1.021 97 K CB 0.521 32.951 32.500 -0.118 0.000 0.808 97 K HN 0.997 nan 8.250 nan 0.000 0.505 98 G N -0.299 108.165 108.800 -0.560 0.000 2.488 98 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 98 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 98 G C -1.858 172.484 174.900 -0.930 0.000 1.339 98 G CA -0.932 43.739 45.100 -0.715 0.000 0.803 98 G HN 0.011 nan 8.290 nan 0.000 0.482 99 F N -0.095 119.852 119.950 -0.004 0.000 2.536 99 F HA 0.590 5.117 4.527 0.000 0.000 0.322 99 F C 0.000 175.876 175.800 0.125 0.000 1.144 99 F CA -1.004 57.001 58.000 0.009 0.000 0.924 99 F CB 2.665 41.636 39.000 -0.050 0.000 1.181 99 F HN 0.260 nan 8.300 nan 0.000 0.438 100 V N 2.509 122.566 119.914 0.238 0.000 2.398 100 V HA 0.232 4.353 4.120 0.000 0.000 0.286 100 V C -0.144 176.091 176.094 0.236 0.000 1.026 100 V CA -0.958 61.467 62.300 0.208 0.000 0.868 100 V CB 1.691 33.578 31.823 0.107 0.000 0.982 100 V HN 0.998 nan 8.190 nan 0.000 0.443 101 C N 4.681 124.156 119.300 0.293 0.000 2.632 101 C HA 0.235 4.695 4.460 0.000 0.000 0.415 101 C C 2.026 177.133 174.990 0.195 0.000 1.332 101 C CA 0.309 59.483 59.018 0.261 0.000 1.874 101 C CB 0.268 28.207 27.740 0.332 0.000 2.596 101 C HN 1.098 nan 8.230 nan 0.000 0.590 102 S N 4.205 119.994 115.700 0.148 0.000 2.607 102 S HA -0.078 4.392 4.470 0.000 0.000 0.224 102 S C 1.311 175.979 174.600 0.113 0.000 0.969 102 S CA 0.526 58.789 58.200 0.106 0.000 0.927 102 S CB -0.418 62.819 63.200 0.060 0.000 0.772 102 S HN 0.949 nan 8.310 nan 0.000 0.533 103 Y N 1.715 121.988 120.300 -0.045 0.000 2.144 103 Y HA -0.046 4.504 4.550 0.000 0.000 0.279 103 Y C 1.868 177.546 175.900 -0.369 0.000 1.099 103 Y CA 1.326 59.284 58.100 -0.236 0.000 1.087 103 Y CB 0.167 38.487 38.460 -0.233 0.000 1.007 103 Y HN 0.423 nan 8.280 nan 0.000 0.482 104 H N -1.396 117.783 119.070 0.183 0.000 2.784 104 H HA 0.303 4.859 4.556 0.000 0.000 0.273 104 H C 0.965 176.398 175.328 0.174 0.000 1.112 104 H CA 0.405 56.520 56.048 0.112 0.000 1.162 104 H CB 0.976 30.730 29.762 -0.013 0.000 1.586 104 H HN 0.534 nan 8.280 nan 0.000 0.548 105 G N 0.141 109.098 108.800 0.262 0.000 2.143 105 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 105 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 105 G C -0.387 174.668 174.900 0.259 0.000 0.991 105 G CA -0.292 44.938 45.100 0.217 0.000 0.689 105 G HN 0.196 nan 8.290 nan 0.000 0.522 106 W N 0.419 121.714 121.300 -0.008 0.000 2.223 106 W HA 0.504 5.164 4.660 0.000 0.000 0.334 106 W C 0.890 177.271 176.519 -0.230 0.000 1.334 106 W CA 0.458 57.686 57.345 -0.195 0.000 1.246 106 W CB 0.631 29.948 29.460 -0.238 0.000 1.184 106 W HN 0.621 nan 8.180 nan 0.000 0.563 107 G N 3.409 112.071 108.800 -0.230 0.000 2.487 107 G HA2 0.645 4.605 3.960 0.000 0.000 0.314 107 G HA3 0.645 4.605 3.960 0.000 0.000 0.314 107 G C -1.791 172.906 174.900 -0.340 0.000 1.267 107 G CA -0.644 44.357 45.100 -0.164 0.000 0.937 107 G HN 0.204 nan 8.290 nan 0.000 0.481 108 F N 1.307 121.273 119.950 0.026 0.000 2.450 108 F HA 0.626 5.153 4.527 0.000 0.000 0.332 108 F C 1.098 176.851 175.800 -0.080 0.000 1.093 108 F CA -0.520 57.474 58.000 -0.011 0.000 1.003 108 F CB 2.118 41.146 39.000 0.047 0.000 1.151 108 F HN 0.592 nan 8.300 nan 0.000 0.474 109 G N 0.356 109.184 108.800 0.047 0.000 2.599 109 G HA2 0.223 4.183 3.960 0.000 0.000 0.264 109 G HA3 0.223 4.183 3.960 0.000 0.000 0.264 109 G C 0.654 175.505 174.900 -0.081 0.000 1.200 109 G CA -0.535 44.524 45.100 -0.069 0.000 0.896 109 G HN 0.668 nan 8.290 nan 0.000 0.536 110 S N 0.408 116.021 115.700 -0.145 0.000 2.440 110 S HA -0.162 4.308 4.470 0.000 0.000 0.238 110 S C 2.051 176.723 174.600 0.120 0.000 1.010 110 S CA 1.471 59.666 58.200 -0.007 0.000 0.972 110 S CB -0.198 62.989 63.200 -0.022 0.000 0.774 110 S HN 0.786 nan 8.310 nan 0.000 0.501 111 N N 0.433 119.152 118.700 0.031 0.000 2.383 111 N HA 0.188 4.929 4.740 0.000 0.000 0.192 111 N C 1.007 176.410 175.510 -0.178 0.000 1.141 111 N CA 0.795 53.898 53.050 0.087 0.000 0.851 111 N CB -0.370 38.164 38.487 0.079 0.000 0.976 111 N HN 0.311 nan 8.380 nan 0.000 0.465 112 G N -0.469 107.971 108.800 -0.600 0.000 2.205 112 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 112 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 112 G C -0.350 174.427 174.900 -0.205 0.000 0.980 112 G CA 0.212 44.742 45.100 -0.951 0.000 0.632 112 G HN 0.517 nan 8.290 nan 0.000 0.533 113 E N -0.009 120.157 120.200 -0.057 0.000 2.354 113 E HA 0.439 4.789 4.350 0.000 0.000 0.269 113 E C 0.191 176.828 176.600 0.061 0.000 1.036 113 E CA -0.827 55.586 56.400 0.022 0.000 0.876 113 E CB 1.305 30.995 29.700 -0.016 0.000 1.009 113 E HN 0.205 nan 8.360 nan 0.000 0.416 114 L N 3.557 124.790 121.223 0.017 0.000 2.456 114 L HA -0.043 4.297 4.340 0.000 0.000 0.277 114 L C 0.581 177.275 176.870 -0.293 0.000 1.124 114 L CA 1.041 55.716 54.840 -0.275 0.000 0.880 114 L CB 0.179 42.035 42.059 -0.339 0.000 1.192 114 L HN 0.582 nan 8.230 nan 0.000 0.463 115 Q N 2.173 121.785 119.800 -0.314 0.000 2.349 115 Q HA 0.197 4.538 4.340 0.000 0.000 0.209 115 Q C -0.084 175.747 176.000 -0.281 0.000 0.920 115 Q CA 0.685 56.345 55.803 -0.238 0.000 0.901 115 Q CB 0.478 29.114 28.738 -0.169 0.000 1.021 115 Q HN 0.821 nan 8.270 nan 0.000 0.519 116 S N -1.027 114.455 115.700 -0.364 0.000 2.537 116 S HA 0.639 5.109 4.470 0.000 0.000 0.270 116 S C -1.004 173.312 174.600 -0.472 0.000 1.142 116 S CA -0.863 57.128 58.200 -0.348 0.000 0.870 116 S CB 2.247 65.301 63.200 -0.243 0.000 1.112 116 S HN -0.087 nan 8.310 nan 0.000 0.466 117 V N 2.424 122.062 119.914 -0.459 0.000 2.623 117 V HA 0.515 4.635 4.120 0.000 0.000 0.304 117 V C -2.641 173.298 176.094 -0.259 0.000 1.054 117 V CA -1.935 60.049 62.300 -0.526 0.000 0.882 117 V CB 2.010 33.307 31.823 -0.876 0.000 1.002 117 V HN 0.853 nan 8.190 nan 0.000 0.424 118 P HA 0.195 nan 4.420 nan 0.000 0.261 118 P C -0.039 177.172 177.300 -0.148 0.000 1.183 118 P CA 0.429 63.336 63.100 -0.322 0.000 0.761 118 P CB -0.202 31.367 31.700 -0.219 0.000 0.785 119 F N 0.084 120.044 119.950 0.017 0.000 3.091 119 F HA -0.269 4.259 4.527 0.000 0.000 0.288 119 F C 1.691 177.512 175.800 0.035 0.000 0.907 119 F CA 0.577 58.588 58.000 0.018 0.000 1.028 119 F CB -1.831 37.182 39.000 0.021 0.000 1.022 119 F HN 0.400 nan 8.300 nan 0.000 0.665 120 E N 1.018 121.284 120.200 0.111 0.000 2.070 120 E HA -0.322 4.028 4.350 0.000 0.000 0.197 120 E C 2.224 178.901 176.600 0.129 0.000 1.004 120 E CA 1.969 58.442 56.400 0.122 0.000 0.805 120 E CB 0.047 29.709 29.700 -0.064 0.000 0.744 120 E HN 0.445 nan 8.360 nan 0.000 0.451 121 K N 1.033 121.480 120.400 0.077 0.000 2.009 121 K HA -0.171 4.150 4.320 0.000 0.000 0.210 121 K C 1.669 178.305 176.600 0.060 0.000 1.049 121 K CA 2.180 58.500 56.287 0.056 0.000 0.929 121 K CB -0.232 32.291 32.500 0.038 0.000 0.714 121 K HN 0.132 nan 8.250 nan 0.000 0.440 122 D N -0.221 120.225 120.400 0.077 0.000 2.219 122 D HA -0.085 4.555 4.640 0.000 0.000 0.205 122 D C 1.805 178.106 176.300 0.001 0.000 0.970 122 D CA 1.028 55.048 54.000 0.034 0.000 0.851 122 D CB 0.196 41.009 40.800 0.021 0.000 0.943 122 D HN 0.259 nan 8.370 nan 0.000 0.488 123 L N -1.439 119.793 121.223 0.015 0.000 2.356 123 L HA 0.019 4.359 4.340 0.000 0.000 0.193 123 L C 1.893 178.633 176.870 -0.215 0.000 1.087 123 L CA 0.345 55.111 54.840 -0.124 0.000 0.817 123 L CB -0.201 41.759 42.059 -0.165 0.000 1.035 123 L HN -0.072 nan 8.230 nan 0.000 0.482 124 Y N 0.074 120.370 120.300 -0.007 0.000 2.510 124 Y HA 0.265 4.815 4.550 0.000 0.000 0.273 124 Y C 1.802 177.687 175.900 -0.026 0.000 1.119 124 Y CA 0.463 58.549 58.100 -0.023 0.000 1.286 124 Y CB -0.055 38.369 38.460 -0.059 0.000 1.061 124 Y HN 0.278 nan 8.280 nan 0.000 0.542 125 G N 0.907 109.772 108.800 0.107 0.000 2.561 125 G HA2 -0.324 3.636 3.960 0.000 0.000 0.289 125 G HA3 -0.324 3.636 3.960 0.000 0.000 0.289 125 G C 0.692 175.619 174.900 0.046 0.000 1.169 125 G CA 0.550 45.684 45.100 0.056 0.000 0.980 125 G HN 0.292 nan 8.290 nan 0.000 0.550 126 E N 0.598 120.815 120.200 0.027 0.000 2.465 126 E HA 0.278 4.628 4.350 0.000 0.000 0.195 126 E C 2.046 178.650 176.600 0.008 0.000 1.028 126 E CA 0.659 57.061 56.400 0.004 0.000 0.899 126 E CB 0.681 30.378 29.700 -0.005 0.000 1.032 126 E HN 0.280 nan 8.360 nan 0.000 0.468 127 S N 0.595 116.321 115.700 0.044 0.000 2.428 127 S HA -0.026 4.444 4.470 0.000 0.000 0.230 127 S C 0.807 175.424 174.600 0.028 0.000 1.014 127 S CA 0.036 58.269 58.200 0.055 0.000 0.957 127 S CB 0.036 63.301 63.200 0.109 0.000 0.784 127 S HN 0.154 nan 8.310 nan 0.000 0.499 128 L N 3.185 124.391 121.223 -0.029 0.000 2.313 128 L HA 0.288 4.629 4.340 0.000 0.000 0.282 128 L C 0.193 176.960 176.870 -0.170 0.000 1.092 128 L CA 0.199 54.929 54.840 -0.184 0.000 0.831 128 L CB 0.234 41.968 42.059 -0.541 0.000 1.159 128 L HN 0.054 nan 8.230 nan 0.000 0.442 129 N N 4.144 122.770 118.700 -0.123 0.000 2.868 129 N HA 0.065 4.805 4.740 0.000 0.000 0.252 129 N C 0.649 176.086 175.510 -0.121 0.000 1.130 129 N CA -0.208 52.785 53.050 -0.094 0.000 1.026 129 N CB 0.316 38.778 38.487 -0.042 0.000 1.335 129 N HN 0.655 nan 8.380 nan 0.000 0.516 130 K N 1.044 121.335 120.400 -0.182 0.000 2.152 130 K HA -0.162 4.158 4.320 0.000 0.000 0.206 130 K C 1.458 177.992 176.600 -0.110 0.000 1.048 130 K CA 1.053 57.211 56.287 -0.214 0.000 0.933 130 K CB 0.137 32.471 32.500 -0.277 0.000 0.721 130 K HN 0.221 nan 8.250 nan 0.000 0.447 131 K N 0.406 120.760 120.400 -0.078 0.000 2.211 131 K HA -0.107 4.213 4.320 0.000 0.000 0.204 131 K C 1.382 177.980 176.600 -0.003 0.000 1.047 131 K CA 1.058 57.324 56.287 -0.035 0.000 0.935 131 K CB -0.069 32.413 32.500 -0.030 0.000 0.728 131 K HN 0.159 nan 8.250 nan 0.000 0.452 132 C N -0.367 118.931 119.300 -0.002 0.000 2.855 132 C HA 0.320 4.781 4.460 0.000 0.000 0.279 132 C C 0.834 175.860 174.990 0.060 0.000 1.270 132 C CA -0.461 58.573 59.018 0.028 0.000 1.702 132 C CB -0.607 27.147 27.740 0.023 0.000 1.949 132 C HN 0.282 nan 8.230 nan 0.000 0.618 133 L N 0.656 121.918 121.223 0.064 0.000 3.202 133 L HA 0.307 4.647 4.340 0.000 0.000 0.278 133 L C 1.244 178.259 176.870 0.243 0.000 1.268 133 L CA -0.082 54.848 54.840 0.150 0.000 1.034 133 L CB -0.073 42.056 42.059 0.117 0.000 1.407 133 L HN 0.362 nan 8.230 nan 0.000 0.581 134 G N 0.304 109.208 108.800 0.173 0.000 2.539 134 G HA2 0.424 4.384 3.960 0.000 0.000 0.258 134 G HA3 0.424 4.384 3.960 0.000 0.000 0.258 134 G C 0.106 175.092 174.900 0.144 0.000 1.202 134 G CA -0.558 44.654 45.100 0.186 0.000 0.851 134 G HN 0.052 nan 8.290 nan 0.000 0.556 135 L N 0.110 121.329 121.223 -0.006 0.000 2.529 135 L HA 0.053 4.393 4.340 0.000 0.000 0.287 135 L C 1.196 178.147 176.870 0.135 0.000 1.241 135 L CA 0.022 54.804 54.840 -0.097 0.000 0.857 135 L CB 0.319 42.194 42.059 -0.306 0.000 1.113 135 L HN 0.511 nan 8.230 nan 0.000 0.504 136 K N 3.140 123.607 120.400 0.113 0.000 2.412 136 K HA 0.022 4.342 4.320 0.000 0.000 0.284 136 K C -0.135 176.599 176.600 0.224 0.000 1.046 136 K CA -0.053 56.317 56.287 0.138 0.000 0.999 136 K CB 0.448 32.987 32.500 0.065 0.000 0.941 136 K HN 0.528 nan 8.250 nan 0.000 0.474 137 E N 3.500 123.821 120.200 0.203 0.000 2.231 137 E HA 0.142 4.492 4.350 0.000 0.000 0.277 137 E C -0.960 175.642 176.600 0.003 0.000 0.999 137 E CA -0.925 55.527 56.400 0.086 0.000 0.827 137 E CB 1.231 30.980 29.700 0.081 0.000 1.101 137 E HN 0.359 nan 8.360 nan 0.000 0.393 138 V N 4.714 124.547 119.914 -0.134 0.000 2.485 138 V HA -0.014 4.106 4.120 0.000 0.000 0.287 138 V C 1.314 177.310 176.094 -0.163 0.000 1.022 138 V CA 0.791 63.001 62.300 -0.150 0.000 1.067 138 V CB 0.525 32.137 31.823 -0.352 0.000 0.967 138 V HN 0.954 nan 8.190 nan 0.000 0.479 139 A N 6.410 129.172 122.820 -0.098 0.000 1.917 139 A HA -0.078 4.243 4.320 0.000 0.000 0.219 139 A C 1.171 178.673 177.584 -0.137 0.000 1.182 139 A CA 1.337 53.318 52.037 -0.095 0.000 0.633 139 A CB -0.042 18.914 19.000 -0.074 0.000 0.819 139 A HN 0.685 nan 8.150 nan 0.000 0.448 140 R N -1.161 119.206 120.500 -0.221 0.000 2.513 140 R HA 0.597 4.937 4.340 0.000 0.000 0.301 140 R C -1.864 174.389 176.300 -0.078 0.000 0.968 140 R CA -0.374 55.624 56.100 -0.169 0.000 0.872 140 R CB 1.759 31.845 30.300 -0.357 0.000 1.177 140 R HN 0.032 nan 8.270 nan 0.000 0.444 141 V N 2.672 122.629 119.914 0.071 0.000 2.569 141 V HA 0.421 4.542 4.120 0.000 0.000 0.301 141 V C -0.352 175.829 176.094 0.144 0.000 1.044 141 V CA -0.692 61.675 62.300 0.110 0.000 0.874 141 V CB 2.270 34.069 31.823 -0.040 0.000 1.002 141 V HN 0.697 nan 8.190 nan 0.000 0.424 142 E N 1.531 121.831 120.200 0.167 0.000 2.393 142 E HA 0.639 4.989 4.350 0.000 0.000 0.273 142 E C -1.175 175.428 176.600 0.004 0.000 0.918 142 E CA -0.598 55.800 56.400 -0.003 0.000 0.773 142 E CB 2.570 32.143 29.700 -0.212 0.000 1.275 142 E HN 0.582 nan 8.360 nan 0.000 0.451 143 S N 1.322 117.011 115.700 -0.018 0.000 2.472 143 S HA 0.516 4.986 4.470 0.000 0.000 0.303 143 S C -1.481 173.155 174.600 0.061 0.000 1.099 143 S CA -0.539 57.688 58.200 0.046 0.000 1.077 143 S CB 0.457 63.642 63.200 -0.025 0.000 1.031 143 S HN 0.451 nan 8.310 nan 0.000 0.487 144 F N 6.144 126.126 119.950 0.053 0.000 2.359 144 F HA 0.409 4.937 4.527 0.000 0.000 0.370 144 F C 0.387 176.314 175.800 0.212 0.000 1.077 144 F CA -0.441 57.545 58.000 -0.023 0.000 1.136 144 F CB -0.244 38.760 39.000 0.007 0.000 1.387 144 F HN 0.884 nan 8.300 nan 0.000 0.468 145 H N 3.521 122.516 119.070 -0.124 0.000 2.713 145 H HA -0.198 4.359 4.556 0.000 0.000 0.311 145 H C 1.426 176.851 175.328 0.163 0.000 1.175 145 H CA 1.077 57.102 56.048 -0.039 0.000 1.143 145 H CB -1.344 28.321 29.762 -0.162 0.000 1.434 145 H HN 1.085 nan 8.280 nan 0.000 0.418 146 G N -1.182 107.645 108.800 0.045 0.000 2.232 146 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 146 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 146 G C -0.014 174.514 174.900 -0.620 0.000 0.996 146 G CA 0.008 44.874 45.100 -0.390 0.000 0.626 146 G HN 0.277 nan 8.290 nan 0.000 0.509 147 F N 2.444 122.397 119.950 0.007 0.000 2.411 147 F HA 0.612 5.140 4.527 0.000 0.000 0.355 147 F C 0.575 176.532 175.800 0.261 0.000 1.117 147 F CA -1.117 57.055 58.000 0.287 0.000 1.139 147 F CB 0.977 40.394 39.000 0.694 0.000 1.120 147 F HN -0.116 nan 8.300 nan 0.000 0.493 148 I N 4.979 125.610 120.570 0.103 0.000 2.331 148 I HA 0.255 4.426 4.170 0.000 0.000 0.292 148 I C -0.550 175.441 176.117 -0.209 0.000 0.998 148 I CA -1.118 60.161 61.300 -0.034 0.000 1.267 148 I CB 0.317 38.211 38.000 -0.178 0.000 1.386 148 I HN 0.453 nan 8.210 nan 0.000 0.476 149 Y N 3.324 123.641 120.300 0.028 0.000 2.524 149 Y HA 0.755 5.306 4.550 0.000 0.000 0.344 149 Y C 0.761 176.774 175.900 0.187 0.000 1.012 149 Y CA -0.760 57.404 58.100 0.108 0.000 1.068 149 Y CB 2.292 40.863 38.460 0.185 0.000 1.249 149 Y HN 0.637 nan 8.280 nan 0.000 0.468 150 G N -0.237 108.707 108.800 0.240 0.000 2.533 150 G HA2 0.555 4.515 3.960 0.000 0.000 0.304 150 G HA3 0.555 4.515 3.960 0.000 0.000 0.304 150 G C -1.954 172.754 174.900 -0.320 0.000 1.263 150 G CA -0.766 44.307 45.100 -0.044 0.000 0.964 150 G HN 0.794 nan 8.290 nan 0.000 0.479 151 C N 1.576 120.471 119.300 -0.675 0.000 2.642 151 C HA 0.527 4.987 4.460 0.000 0.000 0.344 151 C C 0.876 175.498 174.990 -0.614 0.000 1.110 151 C CA -0.843 57.671 59.018 -0.841 0.000 1.298 151 C CB -0.331 26.478 27.740 -1.551 0.000 1.827 151 C HN 0.756 nan 8.230 nan 0.000 0.467 152 F N 1.386 121.160 119.950 -0.293 0.000 2.365 152 F HA 0.058 4.585 4.527 0.000 0.000 0.300 152 F C 1.488 177.175 175.800 -0.187 0.000 1.090 152 F CA 0.812 58.689 58.000 -0.205 0.000 1.408 152 F CB 0.152 39.059 39.000 -0.154 0.000 1.060 152 F HN 0.573 nan 8.300 nan 0.000 0.534 153 D N 0.398 120.759 120.400 -0.065 0.000 2.396 153 D HA 0.032 4.673 4.640 0.000 0.000 0.225 153 D C 1.050 177.287 176.300 -0.105 0.000 1.121 153 D CA -0.076 53.909 54.000 -0.025 0.000 0.853 153 D CB 1.332 42.185 40.800 0.089 0.000 1.043 153 D HN -0.006 nan 8.370 nan 0.000 0.500 154 Q N 2.931 122.694 119.800 -0.062 0.000 2.297 154 Q HA -0.163 4.177 4.340 0.000 0.000 0.208 154 Q C 0.895 176.846 176.000 -0.081 0.000 0.981 154 Q CA 1.610 57.366 55.803 -0.078 0.000 0.876 154 Q CB 0.150 28.868 28.738 -0.033 0.000 0.921 154 Q HN 0.591 nan 8.270 nan 0.000 0.446 155 E N -0.418 119.763 120.200 -0.031 0.000 2.481 155 E HA 0.161 4.512 4.350 0.000 0.000 0.195 155 E C 0.079 176.499 176.600 -0.299 0.000 1.047 155 E CA 0.103 56.480 56.400 -0.039 0.000 0.867 155 E CB 0.070 29.843 29.700 0.122 0.000 0.858 155 E HN 0.389 nan 8.360 nan 0.000 0.513 156 A N 3.001 125.537 122.820 -0.475 0.000 2.507 156 A HA 0.143 4.464 4.320 0.000 0.000 0.235 156 A C -2.165 175.002 177.584 -0.694 0.000 1.070 156 A CA -1.027 50.389 52.037 -1.034 0.000 0.768 156 A CB -0.197 18.357 19.000 -0.742 0.000 1.011 156 A HN -0.094 nan 8.150 nan 0.000 0.502 157 P HA 0.247 nan 4.420 nan 0.000 0.269 157 P C -2.521 174.729 177.300 -0.083 0.000 1.215 157 P CA -1.052 61.804 63.100 -0.407 0.000 0.780 157 P CB -0.444 30.913 31.700 -0.573 0.000 0.898 158 P HA -0.043 nan 4.420 nan 0.000 0.266 158 P C 0.990 178.100 177.300 -0.316 0.000 1.193 158 P CA -0.112 62.943 63.100 -0.075 0.000 0.770 158 P CB 0.280 31.923 31.700 -0.096 0.000 0.836 159 L N 2.711 123.476 121.223 -0.763 0.000 2.043 159 L HA -0.199 4.141 4.340 0.000 0.000 0.212 159 L C 2.003 178.533 176.870 -0.567 0.000 1.075 159 L CA 2.144 56.266 54.840 -1.197 0.000 0.752 159 L CB -0.942 40.279 42.059 -1.397 0.000 0.891 159 L HN 0.316 nan 8.230 nan 0.000 0.432 160 M N -0.619 118.778 119.600 -0.337 0.000 2.080 160 M HA -0.219 4.261 4.480 0.000 0.000 0.260 160 M C 1.946 178.172 176.300 -0.123 0.000 1.068 160 M CA 1.751 56.955 55.300 -0.160 0.000 1.109 160 M CB -1.207 31.365 32.600 -0.047 0.000 1.342 160 M HN 0.332 nan 8.290 nan 0.000 0.405 161 D N -1.274 119.053 120.400 -0.122 0.000 2.144 161 D HA -0.187 4.453 4.640 0.000 0.000 0.200 161 D C 1.822 178.042 176.300 -0.133 0.000 0.978 161 D CA 1.038 54.993 54.000 -0.074 0.000 0.833 161 D CB -0.530 40.225 40.800 -0.074 0.000 0.961 161 D HN 0.430 nan 8.370 nan 0.000 0.470 162 Y N 1.346 121.375 120.300 -0.452 0.000 2.224 162 Y HA -0.123 4.427 4.550 0.000 0.000 0.289 162 Y C 2.070 177.809 175.900 -0.268 0.000 1.146 162 Y CA 1.157 58.906 58.100 -0.585 0.000 1.182 162 Y CB -0.254 37.905 38.460 -0.502 0.000 0.983 162 Y HN -0.088 nan 8.280 nan 0.000 0.524 163 L N -0.355 120.755 121.223 -0.189 0.000 2.291 163 L HA 0.025 4.365 4.340 0.000 0.000 0.214 163 L C 1.995 178.804 176.870 -0.102 0.000 1.120 163 L CA 0.557 55.255 54.840 -0.237 0.000 0.799 163 L CB -1.289 40.533 42.059 -0.395 0.000 0.925 163 L HN 0.516 nan 8.230 nan 0.000 0.446 164 G N 0.655 109.447 108.800 -0.013 0.000 2.614 164 G HA2 -0.393 3.567 3.960 0.000 0.000 0.303 164 G HA3 -0.393 3.567 3.960 0.000 0.000 0.303 164 G C 0.533 175.506 174.900 0.121 0.000 1.270 164 G CA 0.481 45.629 45.100 0.080 0.000 0.988 164 G HN 0.282 nan 8.290 nan 0.000 0.551 165 D N 1.017 121.519 120.400 0.170 0.000 2.264 165 D HA 0.107 4.748 4.640 0.000 0.000 0.208 165 D C 2.696 179.219 176.300 0.371 0.000 0.966 165 D CA 1.460 55.619 54.000 0.266 0.000 0.864 165 D CB -0.473 40.517 40.800 0.316 0.000 0.933 165 D HN 0.682 nan 8.370 nan 0.000 0.499 166 A N 1.260 124.219 122.820 0.232 0.000 1.972 166 A HA -0.049 4.271 4.320 0.000 0.000 0.219 166 A C 2.366 180.103 177.584 0.256 0.000 1.169 166 A CA 1.684 53.858 52.037 0.229 0.000 0.635 166 A CB -0.453 18.559 19.000 0.019 0.000 0.810 166 A HN 0.222 nan 8.150 nan 0.000 0.446 167 A N -1.313 121.591 122.820 0.139 0.000 1.948 167 A HA -0.232 4.088 4.320 0.000 0.000 0.220 167 A C 1.961 179.727 177.584 0.303 0.000 1.177 167 A CA 1.631 53.742 52.037 0.123 0.000 0.636 167 A CB -0.953 18.114 19.000 0.111 0.000 0.815 167 A HN 0.891 nan 8.150 nan 0.000 0.449 168 W N -0.525 120.861 121.300 0.144 0.000 2.363 168 W HA -0.213 4.447 4.660 0.000 0.000 0.296 168 W C 1.744 178.274 176.519 0.020 0.000 1.212 168 W CA 1.977 59.351 57.345 0.049 0.000 1.260 168 W CB -0.305 29.107 29.460 -0.080 0.000 1.131 168 W HN 0.453 nan 8.180 nan 0.000 0.530 169 Y N -0.260 120.237 120.300 0.328 0.000 2.337 169 Y HA -0.077 4.473 4.550 0.000 0.000 0.293 169 Y C 2.309 178.258 175.900 0.082 0.000 1.123 169 Y CA 1.369 59.573 58.100 0.173 0.000 1.201 169 Y CB -0.805 37.800 38.460 0.242 0.000 1.011 169 Y HN -0.114 nan 8.280 nan 0.000 0.545 170 L N -0.494 120.874 121.223 0.240 0.000 2.179 170 L HA -0.113 4.227 4.340 0.000 0.000 0.208 170 L C 2.077 179.116 176.870 0.282 0.000 1.096 170 L CA 0.982 55.933 54.840 0.185 0.000 0.779 170 L CB -0.425 41.543 42.059 -0.152 0.000 0.922 170 L HN 0.233 nan 8.230 nan 0.000 0.443 171 E N 0.308 120.621 120.200 0.189 0.000 2.097 171 E HA -0.224 4.126 4.350 0.000 0.000 0.196 171 E C -0.571 176.070 176.600 0.068 0.000 1.000 171 E CA 1.437 57.874 56.400 0.062 0.000 0.804 171 E CB -0.871 28.845 29.700 0.026 0.000 0.740 171 E HN 0.419 nan 8.360 nan 0.000 0.454 172 P HA -0.214 nan 4.420 nan 0.000 0.214 172 P C 1.423 178.906 177.300 0.304 0.000 1.163 172 P CA 1.343 64.592 63.100 0.248 0.000 0.889 172 P CB 0.011 31.827 31.700 0.193 0.000 0.790 173 M N -2.312 117.511 119.600 0.372 0.000 2.156 173 M HA 0.014 4.494 4.480 0.000 0.000 0.264 173 M C 1.620 178.040 176.300 0.200 0.000 1.067 173 M CA 1.838 57.365 55.300 0.380 0.000 1.131 173 M CB -1.042 31.744 32.600 0.310 0.000 1.368 173 M HN -0.242 nan 8.290 nan 0.000 0.416 174 F N -0.300 119.651 119.950 0.001 0.000 2.335 174 F HA 0.108 4.635 4.527 0.000 0.000 0.296 174 F C 2.403 177.983 175.800 -0.367 0.000 1.091 174 F CA 1.243 59.187 58.000 -0.093 0.000 1.399 174 F CB -0.302 38.657 39.000 -0.069 0.000 1.067 174 F HN 0.198 nan 8.300 nan 0.000 0.520 175 K N -1.311 118.847 120.400 -0.403 0.000 2.309 175 K HA 0.018 4.338 4.320 0.000 0.000 0.210 175 K C 1.837 178.173 176.600 -0.440 0.000 1.114 175 K CA 0.248 56.095 56.287 -0.733 0.000 0.912 175 K CB -0.198 31.580 32.500 -1.204 0.000 1.198 175 K HN 0.057 nan 8.250 nan 0.000 0.471 176 H N 0.823 119.809 119.070 -0.139 0.000 2.546 176 H HA 0.011 4.568 4.556 0.000 0.000 0.277 176 H C 1.913 177.150 175.328 -0.151 0.000 1.004 176 H CA 1.325 57.296 56.048 -0.128 0.000 1.231 176 H CB 0.278 29.964 29.762 -0.127 0.000 1.382 176 H HN 0.323 nan 8.280 nan 0.000 0.580 177 S N -0.816 114.864 115.700 -0.034 0.000 2.561 177 S HA 0.114 4.584 4.470 0.000 0.000 0.225 177 S C 1.850 176.435 174.600 -0.025 0.000 0.977 177 S CA 0.691 58.843 58.200 -0.080 0.000 0.926 177 S CB 0.147 63.422 63.200 0.125 0.000 0.769 177 S HN 0.568 nan 8.310 nan 0.000 0.533 178 G N -0.242 108.542 108.800 -0.026 0.000 2.218 178 G HA2 0.290 4.250 3.960 0.000 0.000 0.216 178 G HA3 0.290 4.250 3.960 0.000 0.000 0.216 178 G C 0.784 175.688 174.900 0.006 0.000 0.994 178 G CA -0.134 44.961 45.100 -0.009 0.000 0.637 178 G HN 1.944 nan 8.290 nan 0.000 0.505 179 G N -1.071 107.735 108.800 0.010 0.000 2.576 179 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 -0.599 174.322 174.900 0.035 0.000 1.242 179 G CA -0.296 44.824 45.100 0.033 0.000 0.819 179 G HN 1.134 nan 8.290 nan 0.000 0.655 180 L N 0.521 121.774 121.223 0.049 0.000 2.322 180 L HA 0.750 5.090 4.340 0.000 0.000 0.269 180 L C 0.482 177.244 176.870 -0.180 0.000 1.012 180 L CA -1.065 53.752 54.840 -0.039 0.000 0.815 180 L CB 1.925 43.959 42.059 -0.041 0.000 1.295 180 L HN 0.793 nan 8.230 nan 0.000 0.438 181 E N 1.567 121.566 120.200 -0.335 0.000 2.256 181 E HA 0.526 4.876 4.350 0.000 0.000 0.267 181 E C -1.445 174.746 176.600 -0.683 0.000 0.892 181 E CA -1.035 54.993 56.400 -0.619 0.000 0.775 181 E CB 2.868 32.385 29.700 -0.304 0.000 1.207 181 E HN 0.140 nan 8.360 nan 0.000 0.420 182 L N 2.058 122.732 121.223 -0.915 0.000 2.276 182 L HA 0.220 4.560 4.340 0.000 0.000 0.286 182 L C -0.930 175.800 176.870 -0.234 0.000 1.061 182 L CA -0.648 53.868 54.840 -0.540 0.000 0.807 182 L CB 1.611 43.295 42.059 -0.624 0.000 1.177 182 L HN 0.424 nan 8.230 nan 0.000 0.429 183 V N 5.247 125.110 119.914 -0.085 0.000 2.364 183 V HA 0.691 4.811 4.120 0.000 0.000 0.272 183 V C 0.751 176.910 176.094 0.107 0.000 1.036 183 V CA -0.270 62.023 62.300 -0.013 0.000 0.880 183 V CB 0.663 32.471 31.823 -0.025 0.000 0.991 183 V HN 0.894 nan 8.190 nan 0.000 0.460 184 G N 5.295 114.156 108.800 0.102 0.000 2.705 184 G HA2 0.778 4.739 3.960 0.000 0.000 0.299 184 G HA3 0.778 4.739 3.960 0.000 0.000 0.299 184 G C -2.412 172.489 174.900 0.000 0.000 1.315 184 G CA -1.104 44.063 45.100 0.111 0.000 1.045 184 G HN 0.611 nan 8.290 nan 0.000 0.517 185 P HA 0.374 nan 4.420 nan 0.000 0.276 185 P C -2.630 174.517 177.300 -0.254 0.000 1.261 185 P CA -1.078 61.950 63.100 -0.120 0.000 0.800 185 P CB 0.888 32.502 31.700 -0.143 0.000 1.066 186 P HA 0.155 nan 4.420 nan 0.000 0.277 186 P C 0.251 177.297 177.300 -0.423 0.000 1.240 186 P CA 0.013 62.685 63.100 -0.713 0.000 0.798 186 P CB 0.473 31.414 31.700 -1.266 0.000 0.979 187 G N 2.169 110.806 108.800 -0.271 0.000 2.491 187 G HA2 0.281 4.241 3.960 0.000 0.000 0.242 187 G HA3 0.281 4.241 3.960 0.000 0.000 0.242 187 G C -0.566 174.203 174.900 -0.219 0.000 1.266 187 G CA -0.431 44.562 45.100 -0.178 0.000 0.844 187 G HN 0.431 nan 8.290 nan 0.000 0.571 188 K N 0.696 120.987 120.400 -0.182 0.000 2.507 188 K HA 0.536 4.856 4.320 0.000 0.000 0.252 188 K C -1.318 175.279 176.600 -0.005 0.000 0.943 188 K CA -0.632 55.571 56.287 -0.141 0.000 0.808 188 K CB 2.841 35.142 32.500 -0.330 0.000 1.142 188 K HN 0.273 nan 8.250 nan 0.000 0.426 189 V N 2.441 122.410 119.914 0.090 0.000 2.808 189 V HA 0.291 4.411 4.120 0.000 0.000 0.308 189 V C -0.536 175.645 176.094 0.146 0.000 1.099 189 V CA -1.055 61.306 62.300 0.102 0.000 0.920 189 V CB 2.236 34.123 31.823 0.106 0.000 1.014 189 V HN 0.463 nan 8.190 nan 0.000 0.425 190 V N 5.822 125.806 119.914 0.118 0.000 2.432 190 V HA 0.485 4.606 4.120 0.000 0.000 0.275 190 V C 0.090 176.251 176.094 0.112 0.000 1.043 190 V CA -0.209 62.165 62.300 0.123 0.000 0.925 190 V CB 1.133 33.012 31.823 0.093 0.000 0.985 190 V HN 0.759 nan 8.190 nan 0.000 0.466 191 I N 1.799 122.445 120.570 0.127 0.000 2.750 191 I HA 0.650 4.820 4.170 0.000 0.000 0.308 191 I C 0.150 176.313 176.117 0.076 0.000 1.016 191 I CA -0.998 60.363 61.300 0.102 0.000 1.098 191 I CB 1.834 39.904 38.000 0.117 0.000 1.279 191 I HN 0.233 nan 8.210 nan 0.000 0.454 192 K N 3.868 124.298 120.400 0.051 0.000 3.001 192 K HA 0.581 4.901 4.320 0.000 0.000 0.257 192 K C -0.522 176.090 176.600 0.019 0.000 1.290 192 K CA -0.101 56.206 56.287 0.032 0.000 1.252 192 K CB 0.096 32.610 32.500 0.023 0.000 1.656 192 K HN 0.766 nan 8.250 nan 0.000 0.351 193 A N 0.771 123.605 122.820 0.023 0.000 2.469 193 A HA 0.398 4.718 4.320 0.000 0.000 0.299 193 A C -0.349 177.238 177.584 0.006 0.000 1.098 193 A CA -0.817 51.209 52.037 -0.018 0.000 0.737 193 A CB 1.175 20.140 19.000 -0.058 0.000 1.312 193 A HN 0.381 nan 8.150 nan 0.000 0.414 194 N N 1.516 120.186 118.700 -0.051 0.000 2.508 194 N HA 0.003 4.743 4.740 0.000 0.000 0.264 194 N C 1.323 176.806 175.510 -0.046 0.000 1.216 194 N CA -0.065 52.980 53.050 -0.007 0.000 0.943 194 N CB 0.493 38.932 38.487 -0.079 0.000 1.113 194 N HN 0.867 nan 8.380 nan 0.000 0.447 195 W N 4.510 125.881 121.300 0.119 0.000 2.364 195 W HA -0.115 4.545 4.660 0.000 0.000 0.281 195 W C 0.702 177.198 176.519 -0.038 0.000 1.219 195 W CA 0.393 57.799 57.345 0.102 0.000 1.220 195 W CB -0.505 29.119 29.460 0.273 0.000 1.127 195 W HN 0.516 nan 8.180 nan 0.000 0.556 196 K N 0.808 120.710 120.400 -0.830 0.000 2.288 196 K HA 0.020 4.340 4.320 0.000 0.000 0.201 196 K C 2.577 178.859 176.600 -0.530 0.000 1.048 196 K CA 1.151 56.964 56.287 -0.791 0.000 0.956 196 K CB -0.252 31.814 32.500 -0.723 0.000 0.746 196 K HN 0.131 nan 8.250 nan 0.000 0.461 197 A N 2.562 125.036 122.820 -0.576 0.000 1.841 197 A HA -0.085 4.235 4.320 0.000 0.000 0.214 197 A C -0.461 176.822 177.584 -0.502 0.000 1.195 197 A CA 1.105 52.825 52.037 -0.528 0.000 0.611 197 A CB -1.340 17.361 19.000 -0.499 0.000 0.835 197 A HN 0.148 nan 8.150 nan 0.000 0.443 198 P HA -0.064 nan 4.420 nan 0.000 0.219 198 P C 1.606 178.336 177.300 -0.950 0.000 1.150 198 P CA 1.784 64.294 63.100 -0.984 0.000 0.814 198 P CB -0.165 30.355 31.700 -1.966 0.000 0.787 199 A N 1.780 124.046 122.820 -0.923 0.000 1.892 199 A HA -0.243 4.078 4.320 0.000 0.000 0.218 199 A C 2.324 179.542 177.584 -0.610 0.000 1.188 199 A CA 2.340 54.082 52.037 -0.492 0.000 0.631 199 A CB -1.452 17.439 19.000 -0.181 0.000 0.822 199 A HN 0.424 nan 8.150 nan 0.000 0.447 200 E N -0.490 119.239 120.200 -0.785 0.000 2.152 200 E HA -0.202 4.148 4.350 0.000 0.000 0.192 200 E C 1.906 178.079 176.600 -0.711 0.000 0.983 200 E CA 1.089 56.933 56.400 -0.926 0.000 0.818 200 E CB -0.517 28.801 29.700 -0.637 0.000 0.758 200 E HN 0.689 nan 8.360 nan 0.000 0.467 201 N N 0.198 118.654 118.700 -0.407 0.000 2.106 201 N HA -0.144 4.597 4.740 0.000 0.000 0.188 201 N C 1.596 177.033 175.510 -0.122 0.000 1.029 201 N CA 1.173 54.072 53.050 -0.251 0.000 0.848 201 N CB -0.180 38.187 38.487 -0.200 0.000 1.007 201 N HN 0.156 nan 8.380 nan 0.000 0.423 202 F N 0.880 120.714 119.950 -0.193 0.000 2.234 202 F HA -0.008 4.519 4.527 0.000 0.000 0.299 202 F C 2.383 178.119 175.800 -0.107 0.000 1.087 202 F CA 0.282 58.252 58.000 -0.051 0.000 1.340 202 F CB -0.656 38.404 39.000 0.100 0.000 1.031 202 F HN -0.117 nan 8.300 nan 0.000 0.500 203 V N -0.993 118.879 119.914 -0.070 0.000 2.515 203 V HA -0.022 4.099 4.120 0.000 0.000 0.250 203 V C 1.817 177.835 176.094 -0.127 0.000 1.058 203 V CA 2.026 64.255 62.300 -0.117 0.000 1.064 203 V CB -0.238 31.441 31.823 -0.240 0.000 0.675 203 V HN 0.396 nan 8.190 nan 0.000 0.461 204 G N -1.389 107.287 108.800 -0.206 0.000 4.818 204 G HA2 0.106 4.066 3.960 0.000 0.000 0.253 204 G HA3 0.106 4.066 3.960 0.000 0.000 0.253 204 G C -0.385 174.605 174.900 0.150 0.000 0.986 204 G CA 0.113 45.185 45.100 -0.046 0.000 0.785 204 G HN 0.337 nan 8.290 nan 0.000 0.325 205 D N 1.623 122.085 120.400 0.103 0.000 2.518 205 D HA 0.565 5.205 4.640 0.000 0.000 0.230 205 D C 1.352 177.856 176.300 0.341 0.000 1.138 205 D CA 0.015 54.191 54.000 0.294 0.000 0.964 205 D CB 1.057 41.962 40.800 0.176 0.000 1.011 205 D HN 0.108 nan 8.370 nan 0.000 0.517 206 A N 3.233 126.203 122.820 0.250 0.000 2.081 206 A HA -0.142 4.178 4.320 0.000 0.000 0.214 206 A C 1.706 179.440 177.584 0.250 0.000 1.158 206 A CA 0.281 52.422 52.037 0.174 0.000 0.724 206 A CB -0.434 18.600 19.000 0.057 0.000 0.826 206 A HN 0.548 nan 8.150 nan 0.000 0.463 207 Y N 1.832 122.222 120.300 0.151 0.000 2.207 207 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 207 Y C 2.497 178.489 175.900 0.154 0.000 1.156 207 Y CA 1.786 59.956 58.100 0.117 0.000 1.182 207 Y CB -0.613 37.903 38.460 0.094 0.000 0.979 207 Y HN 0.762 nan 8.280 nan 0.000 0.521 208 H N -1.708 117.464 119.070 0.170 0.000 2.529 208 H HA 0.022 4.578 4.556 0.000 0.000 0.277 208 H C 2.090 177.503 175.328 0.141 0.000 0.999 208 H CA 1.217 57.310 56.048 0.076 0.000 1.256 208 H CB -0.857 28.945 29.762 0.066 0.000 1.402 208 H HN 0.210 nan 8.280 nan 0.000 0.566 209 V N 1.658 121.342 119.914 -0.383 0.000 2.255 209 V HA -0.220 3.901 4.120 0.000 0.000 0.247 209 V C 3.062 179.148 176.094 -0.013 0.000 1.051 209 V CA 2.119 64.269 62.300 -0.250 0.000 1.018 209 V CB -1.189 30.583 31.823 -0.084 0.000 0.641 209 V HN 0.655 nan 8.190 nan 0.000 0.445 210 G N -1.949 106.885 108.800 0.056 0.000 2.432 210 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 210 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 210 G C 1.493 176.486 174.900 0.155 0.000 1.135 210 G CA 0.705 45.872 45.100 0.113 0.000 0.767 210 G HN 0.602 nan 8.290 nan 0.000 0.550 211 W N 0.620 121.870 121.300 -0.084 0.000 2.601 211 W HA -0.013 4.648 4.660 0.000 0.000 0.292 211 W C 2.473 178.915 176.519 -0.127 0.000 1.153 211 W CA 1.188 58.474 57.345 -0.097 0.000 1.448 211 W CB -0.125 29.267 29.460 -0.113 0.000 1.113 211 W HN 0.165 nan 8.180 nan 0.000 0.548 212 T N -0.229 114.274 114.554 -0.085 0.000 2.684 212 T HA -0.210 4.141 4.350 0.000 0.000 0.267 212 T C 1.011 175.440 174.700 -0.453 0.000 1.036 212 T CA 1.332 63.263 62.100 -0.282 0.000 1.148 212 T CB -0.484 68.249 68.868 -0.226 0.000 0.863 212 T HN 0.132 nan 8.240 nan 0.000 0.436 213 H N 0.025 118.980 119.070 -0.193 0.000 2.505 213 H HA 0.551 5.108 4.556 0.000 0.000 0.289 213 H C 2.036 177.147 175.328 -0.360 0.000 1.052 213 H CA 0.201 56.057 56.048 -0.320 0.000 1.156 213 H CB -0.279 29.264 29.762 -0.364 0.000 1.507 213 H HN 0.331 nan 8.280 nan 0.000 0.548 214 A N 1.326 124.006 122.820 -0.233 0.000 1.884 214 A HA -0.283 4.037 4.320 0.000 0.000 0.219 214 A C 2.621 180.075 177.584 -0.217 0.000 1.197 214 A CA 2.546 54.447 52.037 -0.226 0.000 0.637 214 A CB -0.654 18.132 19.000 -0.356 0.000 0.827 214 A HN 0.522 nan 8.150 nan 0.000 0.450 215 S N -0.975 114.581 115.700 -0.240 0.000 2.383 215 S HA -0.101 4.369 4.470 0.000 0.000 0.227 215 S C 2.008 176.490 174.600 -0.196 0.000 1.026 215 S CA 1.616 59.698 58.200 -0.195 0.000 0.981 215 S CB -0.602 62.491 63.200 -0.178 0.000 0.818 215 S HN 0.461 nan 8.310 nan 0.000 0.472 216 S N 1.973 117.490 115.700 -0.305 0.000 2.371 216 S HA 0.211 4.682 4.470 0.000 0.000 0.224 216 S C 1.801 176.159 174.600 -0.403 0.000 1.029 216 S CA 0.924 58.870 58.200 -0.424 0.000 0.978 216 S CB -0.539 61.944 63.200 -1.195 0.000 0.833 216 S HN 0.409 nan 8.310 nan 0.000 0.466 217 L N 1.187 122.141 121.223 -0.450 0.000 1.970 217 L HA -0.144 4.196 4.340 0.000 0.000 0.212 217 L C 2.750 179.613 176.870 -0.012 0.000 1.071 217 L CA 1.568 56.330 54.840 -0.130 0.000 0.751 217 L CB -0.451 41.572 42.059 -0.060 0.000 0.889 217 L HN 0.235 nan 8.230 nan 0.000 0.432 218 R N -0.403 120.066 120.500 -0.052 0.000 2.083 218 R HA -0.176 4.165 4.340 0.000 0.000 0.237 218 R C 2.375 178.663 176.300 -0.020 0.000 1.137 218 R CA 2.070 58.153 56.100 -0.029 0.000 0.951 218 R CB -0.112 30.153 30.300 -0.057 0.000 0.851 218 R HN 0.269 nan 8.270 nan 0.000 0.434 219 S N -0.845 114.828 115.700 -0.046 0.000 2.377 219 S HA -0.013 4.457 4.470 0.000 0.000 0.223 219 S C 1.797 176.400 174.600 0.005 0.000 1.030 219 S CA 1.015 59.177 58.200 -0.063 0.000 0.970 219 S CB -0.051 63.050 63.200 -0.164 0.000 0.830 219 S HN 0.655 nan 8.310 nan 0.000 0.473 220 G N -0.003 108.880 108.800 0.139 0.000 2.448 220 G HA2 -0.014 3.946 3.960 0.000 0.000 0.218 220 G HA3 -0.014 3.946 3.960 0.000 0.000 0.218 220 G C 0.188 175.217 174.900 0.216 0.000 1.135 220 G CA 0.365 45.647 45.100 0.302 0.000 0.784 220 G HN 0.506 nan 8.290 nan 0.000 0.543 221 E N 0.121 120.416 120.200 0.158 0.000 2.287 221 E HA -0.178 4.172 4.350 0.000 0.000 0.229 221 E C 0.458 177.130 176.600 0.121 0.000 1.194 221 E CA 0.081 56.551 56.400 0.115 0.000 0.704 221 E CB -1.416 28.332 29.700 0.080 0.000 1.216 221 E HN 0.598 nan 8.360 nan 0.000 0.381 222 S N -0.796 114.998 115.700 0.157 0.000 2.681 222 S HA 0.436 4.907 4.470 0.000 0.000 0.270 222 S C 1.489 176.064 174.600 -0.042 0.000 1.209 222 S CA -0.332 57.908 58.200 0.066 0.000 0.988 222 S CB 0.809 64.082 63.200 0.122 0.000 1.006 222 S HN 0.440 nan 8.310 nan 0.000 0.558 223 I N -2.732 117.686 120.570 -0.252 0.000 3.010 223 I HA 0.048 4.218 4.170 0.000 0.000 0.271 223 I C 0.258 176.266 176.117 -0.182 0.000 1.293 223 I CA 1.130 62.263 61.300 -0.278 0.000 1.452 223 I CB -0.702 37.066 38.000 -0.387 0.000 1.082 223 I HN 0.359 nan 8.210 nan 0.000 0.484 224 F N 0.623 120.619 119.950 0.076 0.000 2.639 224 F HA 0.318 4.845 4.527 0.000 0.000 0.302 224 F C 2.184 178.047 175.800 0.105 0.000 1.097 224 F CA -0.558 57.490 58.000 0.079 0.000 1.294 224 F CB -0.734 38.304 39.000 0.062 0.000 1.027 224 F HN -0.054 nan 8.300 nan 0.000 0.550 225 S N 0.039 115.874 115.700 0.225 0.000 2.440 225 S HA -0.182 4.288 4.470 0.000 0.000 0.238 225 S C 2.312 176.987 174.600 0.126 0.000 1.010 225 S CA 1.538 59.833 58.200 0.159 0.000 0.972 225 S CB -0.325 62.943 63.200 0.113 0.000 0.774 225 S HN 0.531 nan 8.310 nan 0.000 0.501 226 S N 1.155 116.937 115.700 0.137 0.000 2.481 226 S HA 0.135 4.605 4.470 0.000 0.000 0.231 226 S C 1.576 176.241 174.600 0.108 0.000 0.996 226 S CA 0.307 58.573 58.200 0.109 0.000 0.942 226 S CB -0.455 62.809 63.200 0.107 0.000 0.768 226 S HN 0.473 nan 8.310 nan 0.000 0.520 227 L N 1.319 122.619 121.223 0.128 0.000 2.376 227 L HA 0.169 4.509 4.340 0.000 0.000 0.219 227 L C 1.601 178.532 176.870 0.101 0.000 1.133 227 L CA 0.229 55.137 54.840 0.113 0.000 0.816 227 L CB -1.073 41.053 42.059 0.112 0.000 0.933 227 L HN 0.393 nan 8.230 nan 0.000 0.449 228 A N 0.637 123.504 122.820 0.078 0.000 2.580 228 A HA 0.273 4.593 4.320 0.000 0.000 0.244 228 A C 1.479 179.097 177.584 0.056 0.000 1.045 228 A CA 0.753 52.810 52.037 0.034 0.000 0.761 228 A CB -0.481 18.521 19.000 0.003 0.000 0.962 228 A HN 0.622 nan 8.150 nan 0.000 0.512 229 G N 2.545 111.376 108.800 0.050 0.000 2.179 229 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 229 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 229 G C 0.346 175.473 174.900 0.380 0.000 1.010 229 G CA 0.535 45.724 45.100 0.149 0.000 0.736 229 G HN 1.617 nan 8.290 nan 0.000 0.513 230 N N -2.378 116.503 118.700 0.303 0.000 2.721 230 N HA -0.252 4.488 4.740 0.000 0.000 0.249 230 N C 1.522 177.121 175.510 0.149 0.000 1.072 230 N CA 1.780 54.960 53.050 0.216 0.000 0.710 230 N CB -1.319 37.278 38.487 0.183 0.000 0.993 230 N HN 1.506 nan 8.380 nan 0.000 0.547 231 A N -1.148 121.750 122.820 0.130 0.000 2.014 231 A HA 0.453 4.773 4.320 0.000 0.000 0.218 231 A C 1.004 178.635 177.584 0.078 0.000 1.163 231 A CA 1.625 53.719 52.037 0.096 0.000 0.652 231 A CB 0.310 19.360 19.000 0.082 0.000 0.808 231 A HN 0.727 nan 8.150 nan 0.000 0.449 232 A N -1.101 121.768 122.820 0.083 0.000 2.488 232 A HA 0.593 4.913 4.320 0.000 0.000 0.298 232 A C -1.037 176.592 177.584 0.074 0.000 1.044 232 A CA -0.520 51.561 52.037 0.072 0.000 0.693 232 A CB 0.745 19.788 19.000 0.071 0.000 1.272 232 A HN 0.535 nan 8.150 nan 0.000 0.402 233 L N 3.976 125.236 121.223 0.062 0.000 2.349 233 L HA 0.545 4.885 4.340 0.000 0.000 0.275 233 L C -1.719 175.182 176.870 0.053 0.000 1.115 233 L CA -1.152 53.721 54.840 0.056 0.000 0.820 233 L CB 0.361 42.446 42.059 0.043 0.000 1.135 233 L HN 0.581 nan 8.230 nan 0.000 0.445 234 P HA 0.115 nan 4.420 nan 0.000 0.267 234 P C -2.541 174.792 177.300 0.054 0.000 1.201 234 P CA -0.713 62.417 63.100 0.050 0.000 0.775 234 P CB -0.591 31.125 31.700 0.027 0.000 0.854 235 P HA 0.075 nan 4.420 nan 0.000 0.270 235 P C -0.024 177.314 177.300 0.064 0.000 1.227 235 P CA 0.080 63.219 63.100 0.065 0.000 0.788 235 P CB 0.272 32.019 31.700 0.078 0.000 0.926 236 E N 0.469 120.703 120.200 0.055 0.000 2.413 236 E HA 0.289 4.640 4.350 0.000 0.000 0.263 236 E C 1.153 177.801 176.600 0.081 0.000 1.015 236 E CA 1.385 57.819 56.400 0.056 0.000 0.916 236 E CB -0.540 29.186 29.700 0.042 0.000 0.947 236 E HN 0.686 nan 8.360 nan 0.000 0.440 237 G N 2.829 111.689 108.800 0.101 0.000 2.179 237 G HA2 -0.326 3.635 3.960 0.000 0.000 0.257 237 G HA3 -0.326 3.635 3.960 0.000 0.000 0.257 237 G C 0.851 175.915 174.900 0.275 0.000 1.010 237 G CA 0.686 45.882 45.100 0.160 0.000 0.736 237 G HN 0.746 nan 8.290 nan 0.000 0.513 238 A N -1.092 121.860 122.820 0.219 0.000 2.119 238 A HA 0.581 4.901 4.320 0.000 0.000 0.217 238 A C 1.783 179.531 177.584 0.274 0.000 1.153 238 A CA 1.968 54.156 52.037 0.251 0.000 0.692 238 A CB 0.027 19.101 19.000 0.124 0.000 0.799 238 A HN 2.305 nan 8.150 nan 0.000 0.458 239 G N -1.920 106.990 108.800 0.184 0.000 2.335 239 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 239 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 239 G C -1.337 173.499 174.900 -0.106 0.000 1.261 239 G CA -0.020 44.989 45.100 -0.151 0.000 0.871 239 G HN 0.929 nan 8.290 nan 0.000 0.491 240 L N -3.046 118.040 121.223 -0.228 0.000 2.801 240 L HA 0.871 5.211 4.340 0.000 0.000 0.264 240 L C -1.450 175.331 176.870 -0.149 0.000 1.086 240 L CA -1.074 53.676 54.840 -0.151 0.000 0.920 240 L CB 0.881 42.835 42.059 -0.176 0.000 1.529 240 L HN 0.781 nan 8.230 nan 0.000 0.399 241 Q N 1.192 120.935 119.800 -0.095 0.000 2.397 241 Q HA 0.817 5.157 4.340 0.000 0.000 0.275 241 Q C -0.919 175.037 176.000 -0.073 0.000 1.090 241 Q CA -0.625 55.130 55.803 -0.079 0.000 0.809 241 Q CB 2.936 31.669 28.738 -0.008 0.000 1.362 241 Q HN 0.720 nan 8.270 nan 0.000 0.431 242 M N -1.271 118.263 119.600 -0.110 0.000 2.618 242 M HA 0.857 5.337 4.480 0.000 0.000 0.281 242 M C -0.872 175.436 176.300 0.013 0.000 1.267 242 M CA -0.443 54.819 55.300 -0.063 0.000 0.845 242 M CB 2.243 34.697 32.600 -0.243 0.000 1.732 242 M HN 0.470 nan 8.290 nan 0.000 0.461 243 T N -0.272 114.354 114.554 0.121 0.000 2.762 243 T HA 0.935 5.285 4.350 0.000 0.000 0.301 243 T C -1.550 173.293 174.700 0.238 0.000 1.299 243 T CA 0.138 62.333 62.100 0.158 0.000 1.005 243 T CB 1.285 70.270 68.868 0.195 0.000 1.377 243 T HN 1.518 nan 8.240 nan 0.000 0.504 244 S N 0.419 116.185 115.700 0.110 0.000 2.638 244 S HA 0.476 4.946 4.470 0.000 0.000 0.274 244 S C 0.794 175.000 174.600 -0.657 0.000 1.157 244 S CA -0.736 57.391 58.200 -0.122 0.000 0.826 244 S CB 1.668 64.828 63.200 -0.068 0.000 1.139 244 S HN 0.893 nan 8.310 nan 0.000 0.474 245 K N -0.232 119.330 120.400 -1.397 0.000 2.063 245 K HA -0.097 4.223 4.320 0.000 0.000 0.208 245 K C 0.641 176.674 176.600 -0.945 0.000 1.048 245 K CA 1.692 56.870 56.287 -1.849 0.000 0.928 245 K CB -0.365 30.968 32.500 -1.944 0.000 0.713 245 K HN 0.744 nan 8.250 nan 0.000 0.442 246 Y N -0.867 119.144 120.300 -0.481 0.000 2.461 246 Y HA 0.186 4.736 4.550 0.000 0.000 0.277 246 Y C 1.310 176.823 175.900 -0.645 0.000 1.182 246 Y CA 0.264 58.106 58.100 -0.430 0.000 1.276 246 Y CB 1.137 39.264 38.460 -0.555 0.000 1.087 246 Y HN 0.404 nan 8.280 nan 0.000 0.519 247 G N -0.829 107.737 108.800 -0.390 0.000 2.218 247 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 247 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 247 G C 0.333 175.255 174.900 0.036 0.000 0.994 247 G CA 0.022 44.919 45.100 -0.338 0.000 0.637 247 G HN 0.202 nan 8.290 nan 0.000 0.505 248 S N 0.529 116.225 115.700 -0.007 0.000 2.576 248 S HA 0.618 5.088 4.470 0.000 0.000 0.276 248 S C 0.618 175.258 174.600 0.067 0.000 1.339 248 S CA 0.638 58.886 58.200 0.081 0.000 1.039 248 S CB 1.480 64.660 63.200 -0.032 0.000 0.902 248 S HN 1.687 nan 8.310 nan 0.000 0.516 249 G N 0.860 109.706 108.800 0.076 0.000 2.623 249 G HA2 0.659 4.619 3.960 0.000 0.000 0.290 249 G HA3 0.659 4.619 3.960 0.000 0.000 0.290 249 G C -1.334 173.557 174.900 -0.015 0.000 1.437 249 G CA -0.853 44.267 45.100 0.034 0.000 0.798 249 G HN 0.775 nan 8.290 nan 0.000 0.488 250 M N -0.403 119.152 119.600 -0.076 0.000 2.694 250 M HA 0.702 5.182 4.480 0.000 0.000 0.276 250 M C -0.550 175.674 176.300 -0.127 0.000 1.167 250 M CA -0.824 54.420 55.300 -0.094 0.000 0.849 250 M CB 1.604 34.135 32.600 -0.114 0.000 1.705 250 M HN 1.162 nan 8.290 nan 0.000 0.504 251 G N 0.941 109.682 108.800 -0.097 0.000 2.412 251 G HA2 0.659 4.619 3.960 0.000 0.000 0.318 251 G HA3 0.659 4.619 3.960 0.000 0.000 0.318 251 G C -1.330 173.482 174.900 -0.146 0.000 1.146 251 G CA -0.761 44.273 45.100 -0.111 0.000 0.882 251 G HN 0.625 nan 8.290 nan 0.000 0.501 252 V N 2.162 121.946 119.914 -0.216 0.000 2.483 252 V HA 0.368 4.488 4.120 0.000 0.000 0.297 252 V C -0.812 175.071 176.094 -0.351 0.000 1.027 252 V CA -0.735 61.381 62.300 -0.307 0.000 0.855 252 V CB 1.486 33.011 31.823 -0.497 0.000 0.995 252 V HN 0.588 nan 8.190 nan 0.000 0.424 253 L N 5.505 126.603 121.223 -0.209 0.000 2.295 253 L HA 0.577 4.917 4.340 0.000 0.000 0.281 253 L C -0.558 176.315 176.870 0.004 0.000 1.018 253 L CA -0.390 54.367 54.840 -0.140 0.000 0.841 253 L CB 0.808 42.784 42.059 -0.138 0.000 1.218 253 L HN 0.671 nan 8.230 nan 0.000 0.424 254 W N 5.611 126.979 121.300 0.114 0.000 2.385 254 W HA 0.089 4.749 4.660 0.000 0.000 0.336 254 W C 0.899 177.521 176.519 0.172 0.000 1.351 254 W CA 0.244 57.672 57.345 0.139 0.000 1.295 254 W CB 0.360 29.888 29.460 0.112 0.000 1.239 254 W HN 0.723 nan 8.180 nan 0.000 0.565 255 D N 0.701 121.384 120.400 0.471 0.000 2.911 255 D HA -0.154 4.486 4.640 0.000 0.000 0.199 255 D C 1.053 177.545 176.300 0.320 0.000 1.041 255 D CA 1.609 55.816 54.000 0.346 0.000 1.013 255 D CB -1.646 39.326 40.800 0.286 0.000 1.093 255 D HN 0.664 nan 8.370 nan 0.000 0.431 256 G N 0.347 109.370 108.800 0.371 0.000 3.392 256 G HA2 0.084 4.044 3.960 0.000 0.000 0.247 256 G HA3 0.084 4.044 3.960 0.000 0.000 0.247 256 G C 0.815 175.878 174.900 0.271 0.000 1.161 256 G CA -0.096 45.228 45.100 0.373 0.000 1.739 256 G HN 0.354 nan 8.290 nan 0.000 0.619 257 Y N 1.644 122.012 120.300 0.115 0.000 2.315 257 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 257 Y C 2.734 178.678 175.900 0.075 0.000 1.154 257 Y CA 1.985 60.130 58.100 0.075 0.000 1.229 257 Y CB 0.266 38.753 38.460 0.045 0.000 0.980 257 Y HN 0.425 nan 8.280 nan 0.000 0.540 258 S N -1.092 114.628 115.700 0.033 0.000 2.527 258 S HA 0.253 4.724 4.470 0.000 0.000 0.222 258 S C 1.738 176.270 174.600 -0.114 0.000 0.985 258 S CA 0.333 58.522 58.200 -0.020 0.000 0.921 258 S CB -0.828 62.377 63.200 0.009 0.000 0.772 258 S HN 0.803 nan 8.310 nan 0.000 0.529 259 G N 1.919 110.568 108.800 -0.251 0.000 2.651 259 G HA2 -0.409 3.552 3.960 0.000 0.000 0.315 259 G HA3 -0.409 3.552 3.960 0.000 0.000 0.315 259 G C 0.911 175.478 174.900 -0.556 0.000 1.258 259 G CA 1.757 46.648 45.100 -0.347 0.000 1.002 259 G HN 1.384 nan 8.290 nan 0.000 0.551 260 V N -1.244 118.317 119.914 -0.588 0.000 3.461 260 V HA 0.246 4.366 4.120 0.000 0.000 0.267 260 V C 1.228 177.035 176.094 -0.478 0.000 1.186 260 V CA 1.361 63.209 62.300 -0.752 0.000 1.154 260 V CB -0.768 30.281 31.823 -1.290 0.000 0.802 260 V HN 0.659 nan 8.190 nan 0.000 0.474 261 H N 1.707 120.659 119.070 -0.196 0.000 2.928 261 H HA 0.353 4.909 4.556 0.000 0.000 0.338 261 H C 0.689 176.014 175.328 -0.005 0.000 1.047 261 H CA 0.441 56.439 56.048 -0.084 0.000 1.435 261 H CB 0.941 30.651 29.762 -0.087 0.000 1.428 261 H HN 0.402 nan 8.280 nan 0.000 0.590 262 S N 1.368 117.191 115.700 0.206 0.000 2.593 262 S HA 0.166 4.636 4.470 0.000 0.000 0.269 262 S C 1.601 176.275 174.600 0.123 0.000 1.334 262 S CA -0.156 58.158 58.200 0.191 0.000 1.015 262 S CB 1.088 64.430 63.200 0.235 0.000 0.912 262 S HN 0.779 nan 8.310 nan 0.000 0.541 263 A N 2.174 125.054 122.820 0.100 0.000 1.985 263 A HA -0.283 4.037 4.320 0.000 0.000 0.223 263 A C 1.717 179.336 177.584 0.058 0.000 1.189 263 A CA 2.463 54.540 52.037 0.068 0.000 0.658 263 A CB -1.192 17.844 19.000 0.059 0.000 0.820 263 A HN 0.943 nan 8.150 nan 0.000 0.464 264 D N -0.384 120.052 120.400 0.061 0.000 2.228 264 D HA -0.148 4.493 4.640 0.000 0.000 0.203 264 D C 1.390 177.708 176.300 0.030 0.000 0.988 264 D CA 1.407 55.433 54.000 0.044 0.000 0.864 264 D CB -0.471 40.355 40.800 0.043 0.000 0.928 264 D HN 0.509 nan 8.370 nan 0.000 0.469 265 L N -0.390 120.853 121.223 0.032 0.000 2.638 265 L HA 0.148 4.488 4.340 0.000 0.000 0.232 265 L C 2.045 178.931 176.870 0.027 0.000 1.099 265 L CA -0.104 54.737 54.840 0.001 0.000 0.883 265 L CB 0.579 42.600 42.059 -0.064 0.000 1.136 265 L HN -0.100 nan 8.230 nan 0.000 0.492 266 V N 1.236 121.178 119.914 0.047 0.000 2.233 266 V HA -0.201 3.919 4.120 0.000 0.000 0.247 266 V C -0.226 175.911 176.094 0.072 0.000 1.050 266 V CA 2.227 64.559 62.300 0.055 0.000 1.010 266 V CB -1.458 30.387 31.823 0.038 0.000 0.637 266 V HN 0.331 nan 8.190 nan 0.000 0.444 267 P HA -0.149 nan 4.420 nan 0.000 0.215 267 P C 1.653 179.004 177.300 0.085 0.000 1.157 267 P CA 1.443 64.583 63.100 0.066 0.000 0.868 267 P CB 0.003 31.733 31.700 0.050 0.000 0.788 268 E N -0.705 119.542 120.200 0.078 0.000 2.051 268 E HA -0.137 4.213 4.350 0.000 0.000 0.192 268 E C 2.038 178.737 176.600 0.165 0.000 0.991 268 E CA 0.916 57.373 56.400 0.096 0.000 0.799 268 E CB -0.557 29.172 29.700 0.049 0.000 0.748 268 E HN 0.199 nan 8.360 nan 0.000 0.449 269 L N 0.250 121.575 121.223 0.170 0.000 2.027 269 L HA -0.191 4.149 4.340 0.000 0.000 0.206 269 L C 2.569 179.696 176.870 0.428 0.000 1.074 269 L CA 0.723 55.762 54.840 0.332 0.000 0.745 269 L CB -0.333 41.858 42.059 0.220 0.000 0.898 269 L HN 0.244 nan 8.230 nan 0.000 0.433 270 M N -0.487 119.278 119.600 0.275 0.000 2.202 270 M HA -0.175 4.305 4.480 0.000 0.000 0.262 270 M C 2.461 178.822 176.300 0.101 0.000 1.063 270 M CA 1.817 57.231 55.300 0.190 0.000 1.097 270 M CB -1.321 31.358 32.600 0.133 0.000 1.382 270 M HN 0.315 nan 8.290 nan 0.000 0.413 271 A N -0.413 122.480 122.820 0.120 0.000 1.872 271 A HA -0.154 4.167 4.320 0.000 0.000 0.214 271 A C 2.120 179.746 177.584 0.070 0.000 1.187 271 A CA 1.058 53.145 52.037 0.083 0.000 0.614 271 A CB -0.979 18.079 19.000 0.097 0.000 0.826 271 A HN 0.389 nan 8.150 nan 0.000 0.442 272 F N 1.058 121.015 119.950 0.013 0.000 2.051 272 F HA -0.036 4.491 4.527 0.000 0.000 0.296 272 F C 2.404 178.139 175.800 -0.108 0.000 1.122 272 F CA 1.887 59.892 58.000 0.008 0.000 1.201 272 F CB -0.688 38.375 39.000 0.105 0.000 0.978 272 F HN 0.217 nan 8.300 nan 0.000 0.472 273 G N -0.654 107.993 108.800 -0.255 0.000 2.422 273 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 273 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 273 G C 1.884 176.609 174.900 -0.291 0.000 1.146 273 G CA 0.701 45.328 45.100 -0.788 0.000 0.769 273 G HN 0.636 nan 8.290 nan 0.000 0.547 274 G N 1.011 109.691 108.800 -0.200 0.000 2.418 274 G HA2 0.066 4.027 3.960 0.000 0.000 0.217 274 G HA3 0.066 4.027 3.960 0.000 0.000 0.217 274 G C 2.031 176.871 174.900 -0.100 0.000 1.158 274 G CA 1.470 46.517 45.100 -0.089 0.000 0.771 274 G HN 0.625 nan 8.290 nan 0.000 0.545 275 A N 0.574 123.304 122.820 -0.150 0.000 1.898 275 A HA 0.024 4.344 4.320 0.000 0.000 0.216 275 A C 2.206 179.656 177.584 -0.223 0.000 1.181 275 A CA 2.078 54.010 52.037 -0.175 0.000 0.620 275 A CB -0.376 18.502 19.000 -0.204 0.000 0.819 275 A HN 0.392 nan 8.150 nan 0.000 0.442 276 K N -0.529 119.687 120.400 -0.306 0.000 2.057 276 K HA -0.195 4.125 4.320 0.000 0.000 0.206 276 K C 2.325 178.761 176.600 -0.273 0.000 1.050 276 K CA 1.478 57.559 56.287 -0.344 0.000 0.935 276 K CB -0.199 32.027 32.500 -0.456 0.000 0.715 276 K HN 0.626 nan 8.250 nan 0.000 0.439 277 Q N 0.835 120.563 119.800 -0.119 0.000 2.112 277 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 277 Q C 1.604 177.562 176.000 -0.070 0.000 0.987 277 Q CA 2.026 57.812 55.803 -0.029 0.000 0.858 277 Q CB 0.011 28.799 28.738 0.084 0.000 0.905 277 Q HN 0.390 nan 8.270 nan 0.000 0.420 278 E N -0.263 119.890 120.200 -0.079 0.000 2.077 278 E HA -0.186 4.165 4.350 0.000 0.000 0.193 278 E C 2.172 178.720 176.600 -0.087 0.000 0.989 278 E CA 1.231 57.589 56.400 -0.071 0.000 0.800 278 E CB 0.063 29.723 29.700 -0.067 0.000 0.746 278 E HN 0.322 nan 8.360 nan 0.000 0.452 279 R N 0.165 120.594 120.500 -0.118 0.000 2.075 279 R HA -0.077 4.263 4.340 0.000 0.000 0.232 279 R C 2.422 178.646 176.300 -0.126 0.000 1.126 279 R CA 0.896 56.923 56.100 -0.120 0.000 0.963 279 R CB -0.313 29.901 30.300 -0.143 0.000 0.858 279 R HN 0.222 nan 8.270 nan 0.000 0.435 280 L N 1.049 122.178 121.223 -0.157 0.000 2.201 280 L HA -0.134 4.206 4.340 0.000 0.000 0.212 280 L C 1.807 178.606 176.870 -0.119 0.000 1.105 280 L CA 0.661 55.404 54.840 -0.161 0.000 0.775 280 L CB -0.532 41.400 42.059 -0.211 0.000 0.913 280 L HN 0.187 nan 8.230 nan 0.000 0.440 281 N N 1.035 119.684 118.700 -0.085 0.000 2.091 281 N HA -0.218 4.523 4.740 0.000 0.000 0.193 281 N C 1.664 177.133 175.510 -0.068 0.000 1.021 281 N CA 1.508 54.520 53.050 -0.062 0.000 0.862 281 N CB -0.163 38.296 38.487 -0.046 0.000 1.018 281 N HN 0.451 nan 8.380 nan 0.000 0.429 282 K N 0.350 120.707 120.400 -0.072 0.000 2.296 282 K HA 0.041 4.361 4.320 0.000 0.000 0.200 282 K C 1.481 178.036 176.600 -0.076 0.000 1.048 282 K CA 0.630 56.879 56.287 -0.064 0.000 0.966 282 K CB 0.235 32.701 32.500 -0.057 0.000 0.754 282 K HN 0.166 nan 8.250 nan 0.000 0.466 283 E N 0.762 120.901 120.200 -0.101 0.000 2.127 283 E HA 0.000 4.351 4.350 0.000 0.000 0.191 283 E C 1.965 178.464 176.600 -0.169 0.000 0.964 283 E CA 0.924 57.251 56.400 -0.122 0.000 0.832 283 E CB 0.297 29.919 29.700 -0.131 0.000 0.790 283 E HN 0.456 nan 8.360 nan 0.000 0.465 284 I N -3.356 117.091 120.570 -0.205 0.000 4.154 284 I HA 0.477 4.647 4.170 0.000 0.000 0.334 284 I C 0.658 176.690 176.117 -0.142 0.000 1.371 284 I CA 0.082 61.232 61.300 -0.249 0.000 1.110 284 I CB 0.921 38.650 38.000 -0.451 0.000 1.085 284 I HN -0.001 nan 8.210 nan 0.000 0.398 285 G N 1.855 110.597 108.800 -0.097 0.000 2.690 285 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 285 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 285 G C -0.419 174.460 174.900 -0.036 0.000 1.277 285 G CA -0.038 45.030 45.100 -0.054 0.000 0.799 285 G HN 0.174 nan 8.290 nan 0.000 0.613 286 D N -0.385 120.003 120.400 -0.020 0.000 2.092 286 D HA -0.112 4.528 4.640 0.000 0.000 0.193 286 D C 2.768 179.083 176.300 0.024 0.000 0.994 286 D CA 1.805 55.801 54.000 -0.006 0.000 0.828 286 D CB -0.237 40.553 40.800 -0.016 0.000 0.963 286 D HN 0.408 nan 8.370 nan 0.000 0.450 287 V N 0.926 120.863 119.914 0.039 0.000 2.261 287 V HA -0.240 3.880 4.120 0.000 0.000 0.246 287 V C 2.457 178.652 176.094 0.168 0.000 1.047 287 V CA 1.757 64.127 62.300 0.116 0.000 1.015 287 V CB -0.360 31.542 31.823 0.132 0.000 0.642 287 V HN 0.170 nan 8.190 nan 0.000 0.446 288 R N 0.077 120.604 120.500 0.044 0.000 2.092 288 R HA -0.043 4.298 4.340 0.000 0.000 0.231 288 R C 2.409 178.726 176.300 0.028 0.000 1.119 288 R CA 1.302 57.354 56.100 -0.079 0.000 0.970 288 R CB -0.589 29.560 30.300 -0.253 0.000 0.864 288 R HN 0.528 nan 8.270 nan 0.000 0.440 289 A N 1.333 124.173 122.820 0.033 0.000 1.972 289 A HA -0.179 4.141 4.320 0.000 0.000 0.219 289 A C 2.147 179.859 177.584 0.214 0.000 1.169 289 A CA 1.206 53.294 52.037 0.085 0.000 0.635 289 A CB -0.418 18.587 19.000 0.009 0.000 0.810 289 A HN 0.206 nan 8.150 nan 0.000 0.446 290 R N -0.379 120.248 120.500 0.212 0.000 2.073 290 R HA -0.043 4.297 4.340 0.000 0.000 0.229 290 R C 1.854 178.423 176.300 0.448 0.000 1.120 290 R CA 1.232 57.510 56.100 0.296 0.000 0.967 290 R CB -0.256 30.179 30.300 0.225 0.000 0.862 290 R HN 0.444 nan 8.270 nan 0.000 0.436 291 I N 0.938 121.793 120.570 0.475 0.000 2.151 291 I HA -0.337 3.833 4.170 0.000 0.000 0.243 291 I C 2.275 178.547 176.117 0.259 0.000 1.080 291 I CA 1.458 62.976 61.300 0.363 0.000 1.339 291 I CB -1.311 36.822 38.000 0.222 0.000 1.039 291 I HN 0.281 nan 8.210 nan 0.000 0.409 292 Y N 3.424 123.818 120.300 0.157 0.000 2.062 292 Y HA -0.327 4.223 4.550 0.000 0.000 0.276 292 Y C 2.177 178.224 175.900 0.245 0.000 1.189 292 Y CA 2.389 60.587 58.100 0.162 0.000 1.130 292 Y CB -0.452 38.072 38.460 0.106 0.000 0.959 292 Y HN 0.273 nan 8.280 nan 0.000 0.499 293 R N 0.570 120.994 120.500 -0.127 0.000 2.568 293 R HA 0.390 4.731 4.340 0.000 0.000 0.288 293 R C -0.685 175.739 176.300 0.206 0.000 1.077 293 R CA -0.024 56.021 56.100 -0.092 0.000 1.102 293 R CB -0.535 29.673 30.300 -0.153 0.000 1.278 293 R HN 0.041 nan 8.270 nan 0.000 0.560 294 S N 0.146 115.965 115.700 0.199 0.000 2.549 294 S HA 0.210 4.680 4.470 0.000 0.000 0.297 294 S C -1.051 173.643 174.600 0.155 0.000 1.115 294 S CA -0.703 57.631 58.200 0.224 0.000 1.059 294 S CB 0.969 64.281 63.200 0.187 0.000 1.046 294 S HN 0.373 nan 8.310 nan 0.000 0.506 295 H N 2.844 121.962 119.070 0.080 0.000 2.800 295 H HA 0.300 4.856 4.556 0.000 0.000 0.291 295 H C -1.101 174.212 175.328 -0.025 0.000 1.076 295 H CA -0.042 56.032 56.048 0.044 0.000 1.452 295 H CB 0.057 29.905 29.762 0.143 0.000 1.461 295 H HN 0.403 nan 8.280 nan 0.000 0.488 296 L N 6.414 127.520 121.223 -0.195 0.000 2.287 296 L HA 0.210 4.550 4.340 0.000 0.000 0.287 296 L C 0.331 177.096 176.870 -0.174 0.000 1.022 296 L CA -0.939 53.830 54.840 -0.118 0.000 0.814 296 L CB 1.215 43.257 42.059 -0.029 0.000 1.217 296 L HN 0.649 nan 8.230 nan 0.000 0.420 297 N N 3.087 121.733 118.700 -0.090 0.000 2.457 297 N HA 0.264 5.004 4.740 0.000 0.000 0.250 297 N C -1.099 174.407 175.510 -0.006 0.000 0.982 297 N CA -0.440 52.573 53.050 -0.061 0.000 0.941 297 N CB 1.941 40.386 38.487 -0.069 0.000 1.120 297 N HN 0.509 nan 8.380 nan 0.000 0.505 298 C N 1.956 121.287 119.300 0.051 0.000 2.563 298 C HA 0.669 5.129 4.460 0.000 0.000 0.314 298 C C -0.384 174.664 174.990 0.097 0.000 1.199 298 C CA 0.001 59.045 59.018 0.043 0.000 1.564 298 C CB 1.198 28.945 27.740 0.012 0.000 2.173 298 C HN 0.773 nan 8.230 nan 0.000 0.485 299 T N 4.205 118.815 114.554 0.093 0.000 2.792 299 T HA 0.449 4.799 4.350 0.000 0.000 0.280 299 T C -0.600 174.189 174.700 0.148 0.000 0.990 299 T CA -0.223 61.961 62.100 0.140 0.000 0.960 299 T CB 1.349 70.316 68.868 0.165 0.000 0.939 299 T HN 0.603 nan 8.240 nan 0.000 0.439 300 V N 4.997 124.987 119.914 0.126 0.000 2.368 300 V HA 0.284 4.405 4.120 0.000 0.000 0.266 300 V C 0.200 176.467 176.094 0.288 0.000 1.045 300 V CA -0.814 61.574 62.300 0.146 0.000 0.899 300 V CB -0.222 31.659 31.823 0.098 0.000 1.006 300 V HN 0.833 nan 8.190 nan 0.000 0.470 301 F N 9.687 129.730 119.950 0.156 0.000 2.607 301 F HA 0.186 4.713 4.527 0.000 0.000 0.374 301 F C -0.972 174.981 175.800 0.254 0.000 1.104 301 F CA -0.962 57.153 58.000 0.192 0.000 1.296 301 F CB 1.144 40.152 39.000 0.013 0.000 1.085 301 F HN 0.387 nan 8.300 nan 0.000 0.584 302 P HA -0.045 nan 4.420 nan 0.000 0.224 302 P C -0.332 177.009 177.300 0.068 0.000 1.159 302 P CA 0.952 63.602 63.100 -0.750 0.000 0.824 302 P CB 0.221 31.212 31.700 -1.183 0.000 0.833 303 N N -0.732 118.050 118.700 0.137 0.000 2.466 303 N HA 0.041 4.781 4.740 0.000 0.000 0.272 303 N C -0.762 174.887 175.510 0.232 0.000 1.455 303 N CA -0.331 52.949 53.050 0.382 0.000 0.875 303 N CB -0.934 37.731 38.487 0.297 0.000 1.372 303 N HN 0.073 nan 8.380 nan 0.000 0.492 304 N N 0.282 119.060 118.700 0.130 0.000 2.407 304 N HA 0.327 5.067 4.740 0.000 0.000 0.277 304 N C -1.262 174.139 175.510 -0.181 0.000 0.995 304 N CA -0.109 52.858 53.050 -0.139 0.000 0.903 304 N CB 1.204 39.692 38.487 0.003 0.000 1.218 304 N HN 0.001 nan 8.380 nan 0.000 0.487 305 S N 2.721 118.155 115.700 -0.444 0.000 2.634 305 S HA 0.734 5.205 4.470 0.000 0.000 0.296 305 S C -0.606 173.749 174.600 -0.409 0.000 1.104 305 S CA -0.810 57.245 58.200 -0.243 0.000 0.920 305 S CB 1.792 64.987 63.200 -0.008 0.000 1.111 305 S HN 0.721 nan 8.310 nan 0.000 0.493 306 M N 0.330 119.892 119.600 -0.063 0.000 2.643 306 M HA 0.581 5.061 4.480 0.000 0.000 0.276 306 M C -2.429 173.923 176.300 0.086 0.000 1.200 306 M CA -0.850 54.441 55.300 -0.016 0.000 0.863 306 M CB 1.283 33.913 32.600 0.049 0.000 1.711 306 M HN 0.432 nan 8.290 nan 0.000 0.492 307 L N 2.462 123.672 121.223 -0.022 0.000 2.388 307 L HA 0.473 4.814 4.340 0.000 0.000 0.267 307 L C 0.224 176.935 176.870 -0.265 0.000 0.995 307 L CA -0.740 53.954 54.840 -0.243 0.000 0.864 307 L CB 1.822 43.681 42.059 -0.333 0.000 1.216 307 L HN 0.970 nan 8.230 nan 0.000 0.430 308 T N -2.646 111.758 114.554 -0.250 0.000 2.856 308 T HA 0.256 4.606 4.350 0.000 0.000 0.306 308 T C 1.154 175.675 174.700 -0.299 0.000 1.062 308 T CA -0.002 61.998 62.100 -0.166 0.000 1.083 308 T CB 1.470 70.321 68.868 -0.029 0.000 0.984 308 T HN 0.878 nan 8.240 nan 0.000 0.542 309 C N 0.702 119.863 119.300 -0.232 0.000 5.885 309 C HA -0.262 4.198 4.460 0.000 0.000 0.328 309 C C 2.764 177.631 174.990 -0.205 0.000 2.432 309 C CA 1.020 59.830 59.018 -0.345 0.000 2.196 309 C CB -2.264 25.326 27.740 -0.249 0.000 3.235 309 C HN 0.991 nan 8.230 nan 0.000 0.261 310 S N 0.160 115.781 115.700 -0.132 0.000 2.399 310 S HA 0.228 4.699 4.470 0.000 0.000 0.231 310 S C 1.660 176.263 174.600 0.004 0.000 1.022 310 S CA 2.472 60.571 58.200 -0.168 0.000 0.983 310 S CB -0.427 62.650 63.200 -0.205 0.000 0.803 310 S HN 2.181 nan 8.310 nan 0.000 0.480 311 G N 0.598 109.364 108.800 -0.057 0.000 2.137 311 G HA2 -0.227 3.733 3.960 0.000 0.000 0.237 311 G HA3 -0.227 3.733 3.960 0.000 0.000 0.237 311 G C 0.005 174.924 174.900 0.032 0.000 1.002 311 G CA 0.124 45.221 45.100 -0.004 0.000 0.702 311 G HN 0.440 nan 8.290 nan 0.000 0.515 312 V N 0.223 120.127 119.914 -0.017 0.000 2.465 312 V HA 0.704 4.825 4.120 0.000 0.000 0.279 312 V C -0.040 176.118 176.094 0.106 0.000 1.045 312 V CA -0.359 61.945 62.300 0.007 0.000 0.938 312 V CB 1.461 33.175 31.823 -0.183 0.000 0.986 312 V HN 0.350 nan 8.190 nan 0.000 0.467 313 F N 5.280 125.209 119.950 -0.036 0.000 2.562 313 F HA 0.596 5.123 4.527 0.000 0.000 0.319 313 F C -0.187 175.544 175.800 -0.115 0.000 1.154 313 F CA -0.627 57.328 58.000 -0.075 0.000 0.931 313 F CB 1.406 40.385 39.000 -0.035 0.000 1.198 313 F HN 0.286 nan 8.300 nan 0.000 0.444 314 K N 5.322 125.338 120.400 -0.640 0.000 2.316 314 K HA 0.685 5.005 4.320 0.000 0.000 0.251 314 K C -1.448 174.601 176.600 -0.918 0.000 0.934 314 K CA -0.871 54.925 56.287 -0.817 0.000 0.802 314 K CB 2.704 34.313 32.500 -1.486 0.000 1.171 314 K HN 0.376 nan 8.250 nan 0.000 0.426 315 V N 2.197 121.733 119.914 -0.630 0.000 2.409 315 V HA 0.338 4.458 4.120 0.000 0.000 0.291 315 V C -0.979 174.794 176.094 -0.534 0.000 1.020 315 V CA -0.964 61.024 62.300 -0.520 0.000 0.848 315 V CB 1.075 32.768 31.823 -0.216 0.000 0.990 315 V HN 0.672 nan 8.190 nan 0.000 0.430 316 W N 3.894 125.165 121.300 -0.049 0.000 2.120 316 W HA 0.425 5.086 4.660 0.000 0.000 0.371 316 W C 0.534 177.046 176.519 -0.012 0.000 0.865 316 W CA -0.650 56.709 57.345 0.024 0.000 1.529 316 W CB 0.041 29.575 29.460 0.125 0.000 1.623 316 W HN 0.432 nan 8.180 nan 0.000 0.325 317 N N 5.252 123.966 118.700 0.022 0.000 2.420 317 N HA 0.120 4.860 4.740 0.000 0.000 0.262 317 N C -2.176 173.322 175.510 -0.020 0.000 1.144 317 N CA -1.206 51.763 53.050 -0.134 0.000 0.952 317 N CB 0.757 39.050 38.487 -0.322 0.000 1.081 317 N HN 0.076 nan 8.380 nan 0.000 0.480 318 P HA 0.149 nan 4.420 nan 0.000 0.276 318 P C 0.303 177.683 177.300 0.133 0.000 1.230 318 P CA -0.241 62.883 63.100 0.040 0.000 0.776 318 P CB 1.451 32.919 31.700 -0.388 0.000 0.888 319 I N 1.546 122.231 120.570 0.193 0.000 3.570 319 I HA 0.143 4.313 4.170 0.000 0.000 0.270 319 I C 0.875 176.899 176.117 -0.155 0.000 1.162 319 I CA 1.109 62.451 61.300 0.070 0.000 1.413 319 I CB -0.654 37.366 38.000 0.033 0.000 1.437 319 I HN 0.409 nan 8.210 nan 0.000 0.457 320 D N -0.814 119.312 120.400 -0.456 0.000 2.825 320 D HA 0.413 5.053 4.640 0.000 0.000 0.327 320 D C 0.606 176.369 176.300 -0.896 0.000 1.277 320 D CA -0.063 53.212 54.000 -1.208 0.000 0.950 320 D CB 0.780 41.234 40.800 -0.577 0.000 1.438 320 D HN -0.052 nan 8.370 nan 0.000 0.526 321 A N -0.674 121.762 122.820 -0.640 0.000 2.070 321 A HA -0.088 4.232 4.320 0.000 0.000 0.220 321 A C 1.061 178.656 177.584 0.017 0.000 1.159 321 A CA 1.185 53.184 52.037 -0.063 0.000 0.656 321 A CB -0.919 18.126 19.000 0.075 0.000 0.800 321 A HN 0.571 nan 8.150 nan 0.000 0.453 322 N N -0.851 117.820 118.700 -0.047 0.000 2.351 322 N HA 0.133 4.873 4.740 0.000 0.000 0.254 322 N C -1.282 174.227 175.510 -0.002 0.000 1.241 322 N CA -0.025 53.022 53.050 -0.005 0.000 0.883 322 N CB 0.860 39.343 38.487 -0.006 0.000 1.202 322 N HN 0.176 nan 8.380 nan 0.000 0.512 323 T N 0.060 114.613 114.554 -0.002 0.000 2.971 323 T HA 0.369 4.719 4.350 0.000 0.000 0.304 323 T C -0.589 174.171 174.700 0.099 0.000 1.038 323 T CA -0.311 61.807 62.100 0.031 0.000 1.007 323 T CB 2.446 71.309 68.868 -0.008 0.000 1.055 323 T HN -0.223 nan 8.240 nan 0.000 0.451 324 T N 2.216 116.852 114.554 0.137 0.000 2.916 324 T HA 0.425 4.775 4.350 0.000 0.000 0.298 324 T C -1.036 173.784 174.700 0.200 0.000 1.031 324 T CA -0.733 61.488 62.100 0.202 0.000 0.993 324 T CB 2.247 71.272 68.868 0.263 0.000 1.045 324 T HN 0.661 nan 8.240 nan 0.000 0.454 325 E N 2.671 122.991 120.200 0.201 0.000 2.109 325 E HA 0.487 4.837 4.350 0.000 0.000 0.278 325 E C -0.982 175.798 176.600 0.300 0.000 0.954 325 E CA -0.587 55.959 56.400 0.243 0.000 0.779 325 E CB 0.735 30.589 29.700 0.256 0.000 1.093 325 E HN 0.307 nan 8.360 nan 0.000 0.401 326 V N 5.509 125.626 119.914 0.339 0.000 2.406 326 V HA 0.219 4.339 4.120 0.000 0.000 0.272 326 V C -0.629 175.694 176.094 0.381 0.000 1.043 326 V CA -0.525 61.963 62.300 0.315 0.000 0.915 326 V CB 0.256 32.284 31.823 0.342 0.000 0.988 326 V HN 0.638 nan 8.190 nan 0.000 0.466 327 W N 2.574 123.810 121.300 -0.107 0.000 2.478 327 W HA 0.643 5.303 4.660 0.000 0.000 0.318 327 W C 0.154 176.566 176.519 -0.178 0.000 1.062 327 W CA -0.914 56.355 57.345 -0.127 0.000 1.210 327 W CB 1.541 30.974 29.460 -0.045 0.000 1.325 327 W HN 0.379 nan 8.180 nan 0.000 0.496 328 T N 4.083 118.625 114.554 -0.021 0.000 2.847 328 T HA 0.460 4.811 4.350 0.000 0.000 0.291 328 T C -1.064 173.605 174.700 -0.052 0.000 0.998 328 T CA -0.431 61.668 62.100 -0.002 0.000 0.967 328 T CB 0.522 69.412 68.868 0.037 0.000 0.954 328 T HN 0.047 nan 8.240 nan 0.000 0.441 329 Y N 0.986 121.356 120.300 0.117 0.000 2.567 329 Y HA 0.731 5.282 4.550 0.000 0.000 0.333 329 Y C 0.402 176.352 175.900 0.083 0.000 1.106 329 Y CA -1.303 56.858 58.100 0.103 0.000 1.157 329 Y CB 1.309 39.853 38.460 0.139 0.000 1.277 329 Y HN 0.712 nan 8.280 nan 0.000 0.490 330 A N 2.130 125.075 122.820 0.209 0.000 2.324 330 A HA 0.781 5.101 4.320 0.000 0.000 0.330 330 A C -0.774 176.828 177.584 0.031 0.000 1.165 330 A CA -0.726 51.374 52.037 0.106 0.000 0.813 330 A CB 0.049 19.082 19.000 0.054 0.000 1.197 330 A HN 0.666 nan 8.150 nan 0.000 0.484 331 I N 0.949 121.520 120.570 0.002 0.000 2.441 331 I HA 0.762 4.933 4.170 0.000 0.000 0.295 331 I C -0.343 175.719 176.117 -0.092 0.000 0.994 331 I CA -1.030 60.218 61.300 -0.086 0.000 1.144 331 I CB 1.420 39.377 38.000 -0.071 0.000 1.314 331 I HN 0.462 nan 8.210 nan 0.000 0.445 332 V N 1.150 120.988 119.914 -0.127 0.000 2.962 332 V HA 0.556 4.677 4.120 0.000 0.000 0.313 332 V C -0.449 175.594 176.094 -0.086 0.000 1.099 332 V CA -0.834 61.400 62.300 -0.109 0.000 0.971 332 V CB 1.903 33.654 31.823 -0.119 0.000 1.028 332 V HN 0.839 nan 8.190 nan 0.000 0.430 333 E N 1.914 122.093 120.200 -0.035 0.000 2.290 333 E HA 0.255 4.605 4.350 0.000 0.000 0.277 333 E C 0.447 177.059 176.600 0.020 0.000 1.035 333 E CA -0.362 56.069 56.400 0.050 0.000 0.873 333 E CB 1.388 31.221 29.700 0.222 0.000 1.029 333 E HN 0.626 nan 8.360 nan 0.000 0.419 334 K N 2.128 122.541 120.400 0.021 0.000 2.160 334 K HA -0.183 4.137 4.320 0.000 0.000 0.206 334 K C 0.952 177.573 176.600 0.036 0.000 1.047 334 K CA 1.514 57.805 56.287 0.006 0.000 0.930 334 K CB -0.024 32.482 32.500 0.011 0.000 0.720 334 K HN 0.527 nan 8.250 nan 0.000 0.450 335 D N -0.109 120.352 120.400 0.100 0.000 2.325 335 D HA -0.007 4.633 4.640 0.000 0.000 0.225 335 D C 0.502 176.929 176.300 0.213 0.000 1.096 335 D CA 0.020 54.105 54.000 0.142 0.000 0.844 335 D CB -0.208 40.680 40.800 0.145 0.000 0.925 335 D HN 0.041 nan 8.370 nan 0.000 0.513 336 M N 0.822 120.465 119.600 0.071 0.000 2.248 336 M HA 0.245 4.726 4.480 0.000 0.000 0.337 336 M C -2.120 174.138 176.300 -0.070 0.000 1.121 336 M CA -1.501 53.689 55.300 -0.183 0.000 1.155 336 M CB 0.460 32.808 32.600 -0.419 0.000 1.514 336 M HN -0.229 nan 8.290 nan 0.000 0.452 337 P HA -0.013 nan 4.420 nan 0.000 0.269 337 P C 0.068 177.331 177.300 -0.061 0.000 1.209 337 P CA -0.019 63.065 63.100 -0.027 0.000 0.776 337 P CB 0.425 32.120 31.700 -0.009 0.000 0.876 338 E N 1.600 121.776 120.200 -0.040 0.000 2.118 338 E HA -0.232 4.118 4.350 0.000 0.000 0.195 338 E C 1.300 177.868 176.600 -0.053 0.000 0.992 338 E CA 1.567 57.940 56.400 -0.046 0.000 0.804 338 E CB -0.440 29.242 29.700 -0.031 0.000 0.741 338 E HN 0.584 nan 8.360 nan 0.000 0.458 339 D N 0.101 120.474 120.400 -0.046 0.000 2.144 339 D HA -0.128 4.512 4.640 0.000 0.000 0.200 339 D C 1.964 178.224 176.300 -0.066 0.000 0.978 339 D CA 0.372 54.345 54.000 -0.045 0.000 0.833 339 D CB -0.001 40.780 40.800 -0.031 0.000 0.961 339 D HN 0.036 nan 8.370 nan 0.000 0.470 340 L N 0.875 122.045 121.223 -0.089 0.000 2.046 340 L HA -0.098 4.242 4.340 0.000 0.000 0.208 340 L C 1.904 178.685 176.870 -0.149 0.000 1.077 340 L CA 1.780 56.541 54.840 -0.131 0.000 0.747 340 L CB -0.417 41.531 42.059 -0.185 0.000 0.896 340 L HN -0.085 nan 8.230 nan 0.000 0.432 341 K N -0.840 119.477 120.400 -0.138 0.000 2.032 341 K HA -0.183 4.137 4.320 0.000 0.000 0.209 341 K C 2.209 178.750 176.600 -0.098 0.000 1.048 341 K CA 1.738 57.949 56.287 -0.126 0.000 0.927 341 K CB -0.249 32.188 32.500 -0.105 0.000 0.712 341 K HN 0.308 nan 8.250 nan 0.000 0.441 342 R N 0.629 121.083 120.500 -0.076 0.000 2.083 342 R HA -0.117 4.224 4.340 0.000 0.000 0.237 342 R C 2.414 178.679 176.300 -0.058 0.000 1.137 342 R CA 1.597 57.663 56.100 -0.056 0.000 0.951 342 R CB -0.191 30.083 30.300 -0.043 0.000 0.851 342 R HN 0.142 nan 8.270 nan 0.000 0.434 343 R N 0.096 120.553 120.500 -0.072 0.000 2.092 343 R HA -0.093 4.247 4.340 0.000 0.000 0.231 343 R C 2.232 178.465 176.300 -0.112 0.000 1.119 343 R CA 0.830 56.886 56.100 -0.074 0.000 0.970 343 R CB -0.338 29.918 30.300 -0.074 0.000 0.864 343 R HN 0.095 nan 8.270 nan 0.000 0.440 344 L N 0.626 121.751 121.223 -0.163 0.000 2.017 344 L HA -0.092 4.248 4.340 0.000 0.000 0.208 344 L C 2.224 179.028 176.870 -0.109 0.000 1.073 344 L CA 1.922 56.618 54.840 -0.240 0.000 0.745 344 L CB -0.646 41.257 42.059 -0.260 0.000 0.894 344 L HN 0.150 nan 8.230 nan 0.000 0.432 345 A N -0.837 121.943 122.820 -0.066 0.000 1.883 345 A HA -0.250 4.070 4.320 0.000 0.000 0.217 345 A C 2.018 179.609 177.584 0.012 0.000 1.186 345 A CA 2.014 54.041 52.037 -0.017 0.000 0.624 345 A CB -0.907 18.079 19.000 -0.024 0.000 0.822 345 A HN 0.506 nan 8.150 nan 0.000 0.444 346 D N -0.736 119.665 120.400 0.001 0.000 2.149 346 D HA -0.104 4.536 4.640 0.000 0.000 0.198 346 D C 2.240 178.577 176.300 0.062 0.000 0.990 346 D CA 1.550 55.565 54.000 0.026 0.000 0.839 346 D CB -0.321 40.490 40.800 0.018 0.000 0.948 346 D HN 0.398 nan 8.370 nan 0.000 0.460 347 S N -0.522 115.213 115.700 0.060 0.000 2.383 347 S HA -0.092 4.378 4.470 0.000 0.000 0.227 347 S C 2.106 176.828 174.600 0.204 0.000 1.026 347 S CA 0.580 58.865 58.200 0.142 0.000 0.981 347 S CB -0.203 63.067 63.200 0.116 0.000 0.818 347 S HN 0.027 nan 8.310 nan 0.000 0.472 348 V N 2.243 122.282 119.914 0.209 0.000 2.287 348 V HA -0.177 3.943 4.120 0.000 0.000 0.248 348 V C 2.766 178.949 176.094 0.148 0.000 1.053 348 V CA 1.896 64.305 62.300 0.182 0.000 1.027 348 V CB -0.612 31.298 31.823 0.145 0.000 0.646 348 V HN 0.523 nan 8.190 nan 0.000 0.447 349 Q N -0.447 119.421 119.800 0.113 0.000 2.172 349 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 349 Q C 2.329 178.390 176.000 0.102 0.000 0.964 349 Q CA 1.331 57.193 55.803 0.098 0.000 0.855 349 Q CB -0.450 28.326 28.738 0.063 0.000 0.918 349 Q HN 0.629 nan 8.270 nan 0.000 0.444 350 R N 0.816 121.384 120.500 0.113 0.000 2.096 350 R HA -0.130 4.210 4.340 0.000 0.000 0.235 350 R C 2.069 178.419 176.300 0.083 0.000 1.127 350 R CA 1.989 58.181 56.100 0.155 0.000 0.968 350 R CB 0.030 30.450 30.300 0.200 0.000 0.861 350 R HN 0.391 nan 8.270 nan 0.000 0.440 351 T N -3.455 111.071 114.554 -0.047 0.000 3.021 351 T HA 0.085 4.435 4.350 0.000 0.000 0.245 351 T C 1.254 175.725 174.700 -0.381 0.000 1.028 351 T CA 0.303 62.191 62.100 -0.354 0.000 1.139 351 T CB 0.027 68.620 68.868 -0.460 0.000 0.884 351 T HN 0.174 nan 8.240 nan 0.000 0.457 352 F N 1.562 121.484 119.950 -0.047 0.000 2.729 352 F HA 0.571 5.099 4.527 0.000 0.000 0.315 352 F C 1.582 177.438 175.800 0.093 0.000 1.102 352 F CA -1.117 56.918 58.000 0.059 0.000 1.204 352 F CB 0.595 39.634 39.000 0.065 0.000 1.052 352 F HN 0.353 nan 8.300 nan 0.000 0.551 353 G N 0.539 109.441 108.800 0.171 0.000 2.510 353 G HA2 0.214 4.175 3.960 0.000 0.000 0.280 353 G HA3 0.214 4.175 3.960 0.000 0.000 0.280 353 G C -1.618 173.348 174.900 0.110 0.000 1.386 353 G CA -0.823 44.353 45.100 0.127 0.000 1.047 353 G HN -0.113 nan 8.290 nan 0.000 0.527 354 P HA -0.034 nan 4.420 nan 0.000 0.216 354 P C 1.055 178.401 177.300 0.078 0.000 1.150 354 P CA 2.067 65.210 63.100 0.072 0.000 0.843 354 P CB 0.213 31.936 31.700 0.038 0.000 0.787 355 A N -0.763 122.105 122.820 0.080 0.000 2.708 355 A HA 0.473 4.793 4.320 0.000 0.000 0.293 355 A C 0.988 178.647 177.584 0.126 0.000 1.303 355 A CA -0.215 51.879 52.037 0.095 0.000 0.949 355 A CB -0.833 18.220 19.000 0.087 0.000 1.121 355 A HN 0.164 nan 8.150 nan 0.000 0.542 356 G N 0.003 108.861 108.800 0.097 0.000 2.335 356 G HA2 0.316 4.276 3.960 0.000 0.000 0.268 356 G HA3 0.316 4.276 3.960 0.000 0.000 0.268 356 G C 0.611 175.538 174.900 0.046 0.000 1.228 356 G CA -0.070 45.053 45.100 0.037 0.000 0.968 356 G HN 0.646 nan 8.290 nan 0.000 0.459 357 F N 0.684 120.672 119.950 0.064 0.000 2.234 357 F HA 0.044 4.571 4.527 0.000 0.000 0.299 357 F C 1.720 177.515 175.800 -0.009 0.000 1.087 357 F CA 0.020 58.034 58.000 0.025 0.000 1.340 357 F CB -0.291 38.712 39.000 0.005 0.000 1.031 357 F HN 0.470 nan 8.300 nan 0.000 0.500 358 W N 1.428 122.336 121.300 -0.653 0.000 2.378 358 W HA -0.024 4.636 4.660 0.000 0.000 0.313 358 W C 2.619 178.928 176.519 -0.350 0.000 1.197 358 W CA 1.617 58.605 57.345 -0.594 0.000 1.304 358 W CB -1.034 27.668 29.460 -1.263 0.000 1.148 358 W HN 0.122 nan 8.180 nan 0.000 0.494 359 E N 0.754 120.779 120.200 -0.292 0.000 2.118 359 E HA -0.232 4.118 4.350 0.000 0.000 0.195 359 E C 2.262 178.947 176.600 0.141 0.000 0.992 359 E CA 2.304 58.723 56.400 0.033 0.000 0.804 359 E CB -0.399 29.374 29.700 0.121 0.000 0.741 359 E HN 0.129 nan 8.360 nan 0.000 0.458 360 S N 0.062 115.817 115.700 0.092 0.000 2.399 360 S HA -0.187 4.283 4.470 0.000 0.000 0.231 360 S C 1.496 176.136 174.600 0.067 0.000 1.022 360 S CA 1.275 59.528 58.200 0.088 0.000 0.983 360 S CB -0.386 62.863 63.200 0.082 0.000 0.803 360 S HN 0.251 nan 8.310 nan 0.000 0.480 361 D N 2.006 122.446 120.400 0.067 0.000 2.182 361 D HA -0.081 4.559 4.640 0.000 0.000 0.201 361 D C 1.322 177.604 176.300 -0.030 0.000 0.986 361 D CA 1.216 55.203 54.000 -0.022 0.000 0.847 361 D CB -0.437 40.296 40.800 -0.112 0.000 0.942 361 D HN 0.499 nan 8.370 nan 0.000 0.467 362 D N -0.090 120.357 120.400 0.079 0.000 2.323 362 D HA 0.010 4.651 4.640 0.000 0.000 0.209 362 D C 1.521 177.856 176.300 0.059 0.000 0.973 362 D CA 0.046 54.099 54.000 0.089 0.000 0.874 362 D CB -0.122 40.818 40.800 0.233 0.000 0.930 362 D HN 0.324 nan 8.370 nan 0.000 0.521 363 N N 1.004 119.743 118.700 0.066 0.000 2.018 363 N HA -0.154 4.586 4.740 0.000 0.000 0.196 363 N C 1.205 176.730 175.510 0.024 0.000 1.043 363 N CA 1.077 54.159 53.050 0.054 0.000 0.856 363 N CB 0.135 38.656 38.487 0.057 0.000 1.042 363 N HN 0.090 nan 8.380 nan 0.000 0.423 364 D N 0.551 120.959 120.400 0.014 0.000 2.144 364 D HA -0.098 4.542 4.640 0.000 0.000 0.199 364 D C 1.515 177.815 176.300 0.001 0.000 0.984 364 D CA 0.827 54.831 54.000 0.006 0.000 0.834 364 D CB -0.468 40.333 40.800 0.001 0.000 0.955 364 D HN 0.253 nan 8.370 nan 0.000 0.465 365 N N 0.762 119.458 118.700 -0.006 0.000 2.043 365 N HA -0.129 4.611 4.740 0.000 0.000 0.193 365 N C 1.971 177.462 175.510 -0.031 0.000 1.037 365 N CA 1.051 54.092 53.050 -0.014 0.000 0.851 365 N CB -0.360 38.112 38.487 -0.025 0.000 1.027 365 N HN 0.292 nan 8.380 nan 0.000 0.422 366 M N 0.779 120.352 119.600 -0.046 0.000 2.132 366 M HA -0.034 4.446 4.480 0.000 0.000 0.263 366 M C 1.803 178.063 176.300 -0.068 0.000 1.065 366 M CA 1.261 56.508 55.300 -0.089 0.000 1.122 366 M CB -0.831 31.708 32.600 -0.101 0.000 1.365 366 M HN 0.186 nan 8.290 nan 0.000 0.411 367 E N 0.654 120.838 120.200 -0.026 0.000 2.047 367 E HA -0.149 4.201 4.350 0.000 0.000 0.191 367 E C 2.158 178.759 176.600 0.001 0.000 0.987 367 E CA 2.020 58.414 56.400 -0.010 0.000 0.799 367 E CB -0.226 29.479 29.700 0.008 0.000 0.752 367 E HN 0.628 nan 8.360 nan 0.000 0.449 368 T N -0.527 114.033 114.554 0.011 0.000 2.777 368 T HA -0.010 4.340 4.350 0.000 0.000 0.266 368 T C 2.154 176.892 174.700 0.063 0.000 1.040 368 T CA 0.995 63.112 62.100 0.029 0.000 1.141 368 T CB -0.236 68.649 68.868 0.029 0.000 0.868 368 T HN 0.143 nan 8.240 nan 0.000 0.444 369 A N 1.733 124.592 122.820 0.064 0.000 1.908 369 A HA -0.065 4.255 4.320 0.000 0.000 0.218 369 A C 2.715 180.436 177.584 0.230 0.000 1.181 369 A CA 2.209 54.336 52.037 0.150 0.000 0.627 369 A CB -1.166 17.866 19.000 0.054 0.000 0.818 369 A HN 0.569 nan 8.150 nan 0.000 0.445 370 S N -0.474 115.259 115.700 0.055 0.000 2.357 370 S HA -0.167 4.303 4.470 0.000 0.000 0.221 370 S C 2.098 176.737 174.600 0.065 0.000 1.031 370 S CA 1.465 59.693 58.200 0.047 0.000 0.982 370 S CB -0.324 62.843 63.200 -0.054 0.000 0.853 370 S HN 0.715 nan 8.310 nan 0.000 0.458 371 Q N 1.040 120.858 119.800 0.030 0.000 2.167 371 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 371 Q C 1.594 177.573 176.000 -0.034 0.000 0.970 371 Q CA 0.784 56.590 55.803 0.004 0.000 0.855 371 Q CB -0.206 28.536 28.738 0.006 0.000 0.911 371 Q HN 0.385 nan 8.270 nan 0.000 0.438 372 N N 0.365 119.039 118.700 -0.042 0.000 2.289 372 N HA -0.100 4.640 4.740 0.000 0.000 0.184 372 N C 1.707 176.929 175.510 -0.479 0.000 1.016 372 N CA 1.212 54.166 53.050 -0.160 0.000 0.872 372 N CB -0.442 38.032 38.487 -0.022 0.000 0.973 372 N HN 0.339 nan 8.380 nan 0.000 0.433 373 G N 0.596 109.096 108.800 -0.499 0.000 2.498 373 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 373 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 373 G C 1.540 176.328 174.900 -0.187 0.000 1.119 373 G CA 0.535 45.370 45.100 -0.442 0.000 0.766 373 G HN 0.332 nan 8.290 nan 0.000 0.552 374 K N -0.088 120.245 120.400 -0.112 0.000 2.356 374 K HA 0.095 4.415 4.320 0.000 0.000 0.195 374 K C 0.589 177.170 176.600 -0.032 0.000 1.037 374 K CA 0.048 56.310 56.287 -0.042 0.000 1.014 374 K CB 0.249 32.743 32.500 -0.009 0.000 0.815 374 K HN 0.180 nan 8.250 nan 0.000 0.507 375 K N 0.891 121.250 120.400 -0.067 0.000 2.368 375 K HA -0.041 4.280 4.320 0.000 0.000 0.282 375 K C 0.432 177.037 176.600 0.009 0.000 1.035 375 K CA -0.104 56.176 56.287 -0.013 0.000 0.973 375 K CB 0.463 32.946 32.500 -0.029 0.000 0.957 375 K HN -0.024 nan 8.250 nan 0.000 0.474 376 Y N 2.794 123.073 120.300 -0.036 0.000 2.114 376 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 376 Y C 1.829 177.715 175.900 -0.024 0.000 1.165 376 Y CA 1.899 59.983 58.100 -0.025 0.000 1.148 376 Y CB 0.246 38.697 38.460 -0.016 0.000 0.972 376 Y HN 0.575 nan 8.280 nan 0.000 0.504 377 Q N -0.921 118.895 119.800 0.027 0.000 2.472 377 Q HA -0.023 4.317 4.340 0.000 0.000 0.208 377 Q C 1.951 177.901 176.000 -0.083 0.000 0.958 377 Q CA 1.069 56.850 55.803 -0.038 0.000 0.932 377 Q CB 0.208 28.986 28.738 0.067 0.000 1.007 377 Q HN 0.419 nan 8.270 nan 0.000 0.508 378 S N -0.472 115.170 115.700 -0.096 0.000 2.506 378 S HA 0.132 4.602 4.470 0.000 0.000 0.219 378 S C 1.636 176.173 174.600 -0.106 0.000 1.031 378 S CA -0.306 57.847 58.200 -0.078 0.000 0.911 378 S CB 0.456 63.582 63.200 -0.123 0.000 0.812 378 S HN 0.282 nan 8.310 nan 0.000 0.497 379 R N 1.631 122.034 120.500 -0.161 0.000 2.113 379 R HA -0.145 4.195 4.340 0.000 0.000 0.244 379 R C 1.317 177.567 176.300 -0.082 0.000 1.142 379 R CA 1.850 57.872 56.100 -0.130 0.000 0.953 379 R CB -0.285 29.921 30.300 -0.156 0.000 0.860 379 R HN 0.231 nan 8.270 nan 0.000 0.438 380 D N 0.185 120.517 120.400 -0.114 0.000 2.319 380 D HA 0.053 4.693 4.640 0.000 0.000 0.230 380 D C -0.535 175.733 176.300 -0.053 0.000 1.094 380 D CA 0.027 53.977 54.000 -0.083 0.000 0.856 380 D CB 0.315 41.049 40.800 -0.111 0.000 0.915 380 D HN 0.003 nan 8.370 nan 0.000 0.517 381 S N -0.154 115.532 115.700 -0.023 0.000 2.652 381 S HA 0.282 4.753 4.470 0.000 0.000 0.270 381 S C -0.433 174.154 174.600 -0.022 0.000 1.243 381 S CA -0.752 57.443 58.200 -0.008 0.000 0.999 381 S CB 1.053 64.273 63.200 0.033 0.000 0.973 381 S HN 0.132 nan 8.310 nan 0.000 0.544 382 D N 1.843 122.211 120.400 -0.055 0.000 2.349 382 D HA 0.312 4.952 4.640 0.000 0.000 0.232 382 D C -0.504 175.712 176.300 -0.140 0.000 1.071 382 D CA -0.265 53.676 54.000 -0.097 0.000 0.832 382 D CB 1.114 41.861 40.800 -0.088 0.000 1.086 382 D HN 0.290 nan 8.370 nan 0.000 0.504 383 L N 2.235 123.334 121.223 -0.207 0.000 2.367 383 L HA 0.247 4.587 4.340 0.000 0.000 0.275 383 L C 0.364 177.117 176.870 -0.196 0.000 1.129 383 L CA -0.366 54.326 54.840 -0.247 0.000 0.839 383 L CB 0.459 42.323 42.059 -0.325 0.000 1.133 383 L HN 0.159 nan 8.230 nan 0.000 0.453 384 L N 3.227 124.348 121.223 -0.170 0.000 2.307 384 L HA 0.374 4.714 4.340 0.000 0.000 0.282 384 L C 0.290 177.046 176.870 -0.190 0.000 1.051 384 L CA -0.160 54.588 54.840 -0.153 0.000 0.804 384 L CB 1.514 43.502 42.059 -0.118 0.000 1.197 384 L HN 0.718 nan 8.230 nan 0.000 0.431 385 S N -0.745 114.850 115.700 -0.175 0.000 2.569 385 S HA 0.106 4.576 4.470 0.000 0.000 0.215 385 S C 0.205 174.733 174.600 -0.120 0.000 1.096 385 S CA -0.776 57.298 58.200 -0.211 0.000 1.183 385 S CB -0.240 62.875 63.200 -0.142 0.000 1.324 385 S HN 0.759 nan 8.310 nan 0.000 0.421 386 N N 0.758 119.394 118.700 -0.105 0.000 2.236 386 N HA 0.106 4.846 4.740 0.000 0.000 0.196 386 N C 0.186 175.709 175.510 0.022 0.000 1.114 386 N CA -0.436 52.584 53.050 -0.051 0.000 0.859 386 N CB -0.280 38.164 38.487 -0.070 0.000 0.982 386 N HN 0.504 nan 8.380 nan 0.000 0.493 387 L N 1.502 122.706 121.223 -0.032 0.000 2.562 387 L HA 0.349 4.689 4.340 0.000 0.000 0.271 387 L C 1.214 178.091 176.870 0.013 0.000 1.167 387 L CA 1.354 56.169 54.840 -0.042 0.000 0.917 387 L CB -0.470 41.513 42.059 -0.127 0.000 1.187 387 L HN 0.554 nan 8.230 nan 0.000 0.482 388 G N 3.534 112.349 108.800 0.025 0.000 2.176 388 G HA2 -0.322 3.638 3.960 0.000 0.000 0.253 388 G HA3 -0.322 3.638 3.960 0.000 0.000 0.253 388 G C 0.204 175.151 174.900 0.078 0.000 0.979 388 G CA 0.092 45.211 45.100 0.032 0.000 0.641 388 G HN 0.701 nan 8.290 nan 0.000 0.530 389 F N 1.652 121.592 119.950 -0.016 0.000 2.529 389 F HA 0.442 4.969 4.527 0.000 0.000 0.365 389 F C 1.492 177.288 175.800 -0.007 0.000 1.102 389 F CA 1.125 59.123 58.000 -0.004 0.000 1.271 389 F CB 0.879 39.875 39.000 -0.006 0.000 1.120 389 F HN 1.133 nan 8.300 nan 0.000 0.579 390 G N 4.125 112.370 108.800 -0.925 0.000 2.176 390 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 390 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 390 G C 0.605 175.332 174.900 -0.289 0.000 0.979 390 G CA 0.319 45.031 45.100 -0.646 0.000 0.641 390 G HN 0.601 nan 8.290 nan 0.000 0.530 391 E N 0.438 120.524 120.200 -0.190 0.000 2.562 391 E HA 0.123 4.473 4.350 0.000 0.000 0.214 391 E C -0.253 176.310 176.600 -0.062 0.000 0.979 391 E CA -0.231 56.111 56.400 -0.097 0.000 1.002 391 E CB 0.645 30.311 29.700 -0.056 0.000 1.048 391 E HN 0.508 nan 8.360 nan 0.000 0.488 392 D N 1.456 121.815 120.400 -0.069 0.000 2.313 392 D HA 0.193 4.834 4.640 0.000 0.000 0.247 392 D C 0.469 176.764 176.300 -0.009 0.000 1.094 392 D CA -0.138 53.856 54.000 -0.009 0.000 0.925 392 D CB 2.086 42.904 40.800 0.030 0.000 1.188 392 D HN -0.140 nan 8.370 nan 0.000 0.430 393 V N -0.683 119.246 119.914 0.025 0.000 3.113 393 V HA 0.693 4.814 4.120 0.000 0.000 0.316 393 V C -1.230 174.906 176.094 0.070 0.000 1.125 393 V CA -0.871 61.444 62.300 0.026 0.000 1.026 393 V CB 1.943 33.770 31.823 0.007 0.000 1.080 393 V HN 0.484 nan 8.190 nan 0.000 0.444 394 Y N 0.498 120.732 120.300 -0.110 0.000 2.512 394 Y HA 0.694 5.244 4.550 0.000 0.000 0.348 394 Y C 0.661 176.446 175.900 -0.192 0.000 0.990 394 Y CA 0.031 58.014 58.100 -0.194 0.000 1.033 394 Y CB 2.028 40.252 38.460 -0.393 0.000 1.259 394 Y HN 1.689 nan 8.280 nan 0.000 0.461 395 G N 3.522 111.633 108.800 -1.149 0.000 2.198 395 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 395 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 395 G C -0.347 174.328 174.900 -0.375 0.000 1.042 395 G CA 0.263 44.891 45.100 -0.787 0.000 0.791 395 G HN 0.920 nan 8.290 nan 0.000 0.502 396 D N -0.581 119.650 120.400 -0.281 0.000 2.423 396 D HA 0.566 5.206 4.640 0.000 0.000 0.238 396 D C 1.700 177.886 176.300 -0.189 0.000 1.142 396 D CA 0.769 54.679 54.000 -0.150 0.000 0.884 396 D CB 0.535 41.316 40.800 -0.031 0.000 1.199 396 D HN 0.493 nan 8.370 nan 0.000 0.438 397 A N 2.388 125.123 122.820 -0.142 0.000 2.019 397 A HA -0.066 4.254 4.320 0.000 0.000 0.219 397 A C 1.751 179.199 177.584 -0.227 0.000 1.164 397 A CA 1.410 53.352 52.037 -0.158 0.000 0.644 397 A CB -0.102 18.835 19.000 -0.104 0.000 0.805 397 A HN 0.450 nan 8.150 nan 0.000 0.449 398 V N -3.057 116.685 119.914 -0.288 0.000 3.013 398 V HA 0.129 4.249 4.120 0.000 0.000 0.238 398 V C 0.049 175.647 176.094 -0.826 0.000 1.161 398 V CA 0.244 62.234 62.300 -0.516 0.000 1.170 398 V CB -0.307 31.152 31.823 -0.606 0.000 0.917 398 V HN 0.486 nan 8.190 nan 0.000 0.478 399 Y N 2.960 123.111 120.300 -0.248 0.000 2.356 399 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 399 Y C -2.401 173.322 175.900 -0.296 0.000 0.958 399 Y CA -2.902 55.020 58.100 -0.297 0.000 1.196 399 Y CB 1.076 39.607 38.460 0.118 0.000 1.137 399 Y HN 0.128 nan 8.280 nan 0.000 0.485 400 P HA 0.473 nan 4.420 nan 0.000 0.276 400 P C 0.354 177.727 177.300 0.120 0.000 1.244 400 P CA 0.248 63.208 63.100 -0.234 0.000 0.801 400 P CB 1.902 33.357 31.700 -0.408 0.000 1.006 401 G N -0.294 108.566 108.800 0.101 0.000 2.549 401 G HA2 -0.104 3.856 3.960 0.000 0.000 0.404 401 G HA3 -0.104 3.856 3.960 0.000 0.000 0.404 401 G C -1.248 173.867 174.900 0.359 0.000 1.292 401 G CA -0.617 44.700 45.100 0.362 0.000 0.935 401 G HN 0.469 nan 8.290 nan 0.000 0.512 402 V N 0.269 120.446 119.914 0.440 0.000 2.432 402 V HA 0.528 4.648 4.120 0.000 0.000 0.271 402 V C 0.495 176.708 176.094 0.198 0.000 1.046 402 V CA -0.251 62.227 62.300 0.296 0.000 0.945 402 V CB 1.013 32.994 31.823 0.264 0.000 0.992 402 V HN 0.897 nan 8.190 nan 0.000 0.471 403 V N 4.117 124.113 119.914 0.135 0.000 2.638 403 V HA 0.698 4.819 4.120 0.000 0.000 0.306 403 V C 0.453 176.585 176.094 0.064 0.000 1.052 403 V CA -0.487 61.872 62.300 0.098 0.000 0.885 403 V CB 2.147 34.043 31.823 0.122 0.000 0.999 403 V HN 0.895 nan 8.190 nan 0.000 0.424 404 G N 2.467 111.292 108.800 0.042 0.000 2.384 404 G HA2 0.434 4.394 3.960 0.000 0.000 0.316 404 G HA3 0.434 4.394 3.960 0.000 0.000 0.316 404 G C -0.059 174.844 174.900 0.006 0.000 1.160 404 G CA -0.560 44.555 45.100 0.026 0.000 0.936 404 G HN 0.702 nan 8.290 nan 0.000 0.455 405 K N 1.855 122.263 120.400 0.013 0.000 3.216 405 K HA 0.188 4.508 4.320 0.000 0.000 0.277 405 K C 0.147 176.759 176.600 0.019 0.000 1.246 405 K CA -0.052 56.244 56.287 0.015 0.000 1.227 405 K CB -0.072 32.452 32.500 0.040 0.000 1.487 405 K HN 0.563 nan 8.250 nan 0.000 0.341 406 S N -2.073 113.628 115.700 0.002 0.000 2.541 406 S HA 0.472 4.942 4.470 0.000 0.000 0.271 406 S C 0.641 175.230 174.600 -0.018 0.000 1.133 406 S CA -0.916 57.285 58.200 0.002 0.000 0.876 406 S CB 1.862 65.057 63.200 -0.010 0.000 1.105 406 S HN 0.128 nan 8.310 nan 0.000 0.470 407 A N 1.486 124.297 122.820 -0.015 0.000 1.933 407 A HA 0.280 4.601 4.320 0.000 0.000 0.218 407 A C 0.716 178.279 177.584 -0.036 0.000 1.175 407 A CA 0.859 52.871 52.037 -0.041 0.000 0.628 407 A CB -0.617 18.364 19.000 -0.032 0.000 0.814 407 A HN 0.809 nan 8.150 nan 0.000 0.444 408 I N -0.861 119.689 120.570 -0.033 0.000 2.382 408 I HA 0.600 4.770 4.170 0.000 0.000 0.286 408 I C 0.441 176.517 176.117 -0.069 0.000 1.002 408 I CA -0.152 61.124 61.300 -0.039 0.000 1.135 408 I CB 1.769 39.729 38.000 -0.067 0.000 1.288 408 I HN 0.280 nan 8.210 nan 0.000 0.448 409 G N 4.094 112.879 108.800 -0.024 0.000 2.490 409 G HA2 0.346 4.306 3.960 0.000 0.000 0.308 409 G HA3 0.346 4.306 3.960 0.000 0.000 0.308 409 G C -0.760 174.175 174.900 0.058 0.000 1.286 409 G CA -0.393 44.690 45.100 -0.029 0.000 0.825 409 G HN 0.515 nan 8.290 nan 0.000 0.479 410 E N -0.429 119.808 120.200 0.061 0.000 2.734 410 E HA 0.186 4.537 4.350 0.000 0.000 0.211 410 E C 1.473 178.210 176.600 0.228 0.000 0.991 410 E CA 0.049 56.530 56.400 0.134 0.000 1.065 410 E CB 0.829 30.447 29.700 -0.138 0.000 1.047 410 E HN 0.363 nan 8.360 nan 0.000 0.470 411 T N 0.254 114.916 114.554 0.179 0.000 2.653 411 T HA -0.209 4.141 4.350 0.000 0.000 0.268 411 T C 1.954 176.786 174.700 0.221 0.000 1.035 411 T CA 1.873 64.084 62.100 0.185 0.000 1.154 411 T CB -0.116 68.829 68.868 0.128 0.000 0.862 411 T HN 0.100 nan 8.240 nan 0.000 0.441 412 S N 0.080 115.904 115.700 0.207 0.000 2.428 412 S HA -0.016 4.454 4.470 0.000 0.000 0.230 412 S C 1.733 176.459 174.600 0.210 0.000 1.014 412 S CA 0.633 58.933 58.200 0.168 0.000 0.957 412 S CB -0.426 62.816 63.200 0.071 0.000 0.784 412 S HN 0.516 nan 8.310 nan 0.000 0.499 413 Y N 2.031 122.406 120.300 0.125 0.000 2.181 413 Y HA -0.060 4.491 4.550 0.000 0.000 0.288 413 Y C 2.584 178.663 175.900 0.299 0.000 1.146 413 Y CA 1.059 59.269 58.100 0.183 0.000 1.164 413 Y CB -0.289 38.288 38.460 0.195 0.000 0.982 413 Y HN 0.119 nan 8.280 nan 0.000 0.515 414 R N -0.698 120.054 120.500 0.421 0.000 2.081 414 R HA -0.123 4.217 4.340 0.000 0.000 0.235 414 R C 2.579 179.064 176.300 0.308 0.000 1.131 414 R CA 1.228 57.526 56.100 0.330 0.000 0.960 414 R CB -0.925 29.522 30.300 0.245 0.000 0.856 414 R HN 0.439 nan 8.270 nan 0.000 0.436 415 G N 0.254 109.225 108.800 0.285 0.000 2.403 415 G HA2 -0.270 3.691 3.960 0.000 0.000 0.216 415 G HA3 -0.270 3.691 3.960 0.000 0.000 0.216 415 G C 1.235 176.258 174.900 0.205 0.000 1.154 415 G CA 0.119 45.365 45.100 0.242 0.000 0.784 415 G HN 0.258 nan 8.290 nan 0.000 0.538 416 F N 0.438 120.432 119.950 0.073 0.000 2.075 416 F HA -0.040 4.487 4.527 0.000 0.000 0.297 416 F C 2.452 178.270 175.800 0.030 0.000 1.113 416 F CA 1.401 59.414 58.000 0.022 0.000 1.218 416 F CB -0.092 38.820 39.000 -0.146 0.000 0.984 416 F HN 0.193 nan 8.300 nan 0.000 0.472 417 Y N -0.192 120.371 120.300 0.437 0.000 2.314 417 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 417 Y C 2.718 178.760 175.900 0.236 0.000 1.129 417 Y CA 1.203 59.500 58.100 0.327 0.000 1.201 417 Y CB -0.445 38.183 38.460 0.280 0.000 0.999 417 Y HN -0.025 nan 8.280 nan 0.000 0.541 418 R N 0.712 121.381 120.500 0.281 0.000 2.083 418 R HA -0.211 4.129 4.340 0.000 0.000 0.237 418 R C 2.318 178.662 176.300 0.073 0.000 1.137 418 R CA 1.468 57.661 56.100 0.155 0.000 0.951 418 R CB -0.506 29.870 30.300 0.126 0.000 0.851 418 R HN 0.346 nan 8.270 nan 0.000 0.434 419 A N 0.056 122.875 122.820 -0.003 0.000 1.898 419 A HA -0.218 4.102 4.320 0.000 0.000 0.216 419 A C 2.045 179.660 177.584 0.052 0.000 1.181 419 A CA 1.348 53.331 52.037 -0.089 0.000 0.620 419 A CB -0.925 17.796 19.000 -0.466 0.000 0.819 419 A HN 0.611 nan 8.150 nan 0.000 0.442 420 Y N 0.475 120.779 120.300 0.007 0.000 2.081 420 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 420 Y C 2.592 178.628 175.900 0.227 0.000 1.163 420 Y CA 2.712 60.953 58.100 0.234 0.000 1.135 420 Y CB -0.468 38.119 38.460 0.212 0.000 0.970 420 Y HN 0.402 nan 8.280 nan 0.000 0.498 421 Q N 0.675 120.623 119.800 0.247 0.000 2.096 421 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 421 Q C 2.296 178.303 176.000 0.012 0.000 0.982 421 Q CA 2.145 58.012 55.803 0.107 0.000 0.850 421 Q CB -0.768 28.077 28.738 0.178 0.000 0.901 421 Q HN 0.567 nan 8.270 nan 0.000 0.422 422 A N -0.171 122.639 122.820 -0.016 0.000 1.902 422 A HA -0.228 4.092 4.320 0.000 0.000 0.217 422 A C 1.979 179.559 177.584 -0.008 0.000 1.181 422 A CA 1.710 53.676 52.037 -0.118 0.000 0.623 422 A CB -0.920 17.819 19.000 -0.436 0.000 0.818 422 A HN 0.555 nan 8.150 nan 0.000 0.443 423 H N -0.295 118.857 119.070 0.137 0.000 2.326 423 H HA -0.101 4.456 4.556 0.000 0.000 0.301 423 H C 2.451 177.710 175.328 -0.116 0.000 1.081 423 H CA 2.166 58.203 56.048 -0.017 0.000 1.334 423 H CB -0.656 29.006 29.762 -0.167 0.000 1.385 423 H HN 0.451 nan 8.280 nan 0.000 0.504 424 V N 0.090 119.968 119.914 -0.060 0.000 2.759 424 V HA -0.111 4.009 4.120 0.000 0.000 0.256 424 V C 2.112 178.298 176.094 0.153 0.000 1.080 424 V CA 1.793 64.067 62.300 -0.043 0.000 1.101 424 V CB -0.750 30.957 31.823 -0.194 0.000 0.698 424 V HN 0.378 nan 8.190 nan 0.000 0.477 425 S N -0.895 114.858 115.700 0.089 0.000 2.575 425 S HA 0.271 4.741 4.470 0.000 0.000 0.215 425 S C 0.794 175.448 174.600 0.090 0.000 0.966 425 S CA 0.105 58.371 58.200 0.110 0.000 0.911 425 S CB -0.211 63.029 63.200 0.067 0.000 0.780 425 S HN 0.546 nan 8.310 nan 0.000 0.514 426 S N 0.909 116.653 115.700 0.074 0.000 2.537 426 S HA 0.524 4.994 4.470 0.000 0.000 0.301 426 S C 0.496 175.120 174.600 0.040 0.000 1.092 426 S CA -0.776 57.459 58.200 0.058 0.000 1.048 426 S CB 1.892 65.127 63.200 0.058 0.000 1.053 426 S HN 0.287 nan 8.310 nan 0.000 0.501 427 S N 1.801 117.523 115.700 0.037 0.000 2.503 427 S HA 0.137 4.607 4.470 0.000 0.000 0.217 427 S C 0.350 174.945 174.600 -0.007 0.000 0.999 427 S CA 0.084 58.295 58.200 0.020 0.000 0.914 427 S CB -0.242 62.978 63.200 0.034 0.000 0.782 427 S HN 0.868 nan 8.310 nan 0.000 0.520 428 N N -1.980 116.723 118.700 0.004 0.000 3.179 428 N HA 0.208 4.948 4.740 0.000 0.000 0.250 428 N C -0.460 175.087 175.510 0.062 0.000 1.507 428 N CA -0.908 52.151 53.050 0.014 0.000 0.883 428 N CB -0.315 38.218 38.487 0.075 0.000 1.435 428 N HN -0.010 nan 8.380 nan 0.000 0.532 429 W N -0.298 121.069 121.300 0.112 0.000 2.363 429 W HA 0.107 4.767 4.660 0.000 0.000 0.296 429 W C 2.305 178.944 176.519 0.201 0.000 1.212 429 W CA 1.950 59.395 57.345 0.167 0.000 1.260 429 W CB -0.225 29.298 29.460 0.105 0.000 1.131 429 W HN 0.789 nan 8.180 nan 0.000 0.530 430 A N 0.364 123.396 122.820 0.354 0.000 1.883 430 A HA -0.259 4.062 4.320 0.000 0.000 0.217 430 A C 1.747 179.462 177.584 0.219 0.000 1.186 430 A CA 1.969 54.156 52.037 0.250 0.000 0.624 430 A CB -0.778 18.315 19.000 0.155 0.000 0.822 430 A HN 0.385 nan 8.150 nan 0.000 0.444 431 E N -1.538 118.765 120.200 0.172 0.000 2.106 431 E HA -0.153 4.197 4.350 0.000 0.000 0.192 431 E C 1.767 178.451 176.600 0.140 0.000 0.984 431 E CA 1.130 57.607 56.400 0.130 0.000 0.806 431 E CB -0.267 29.480 29.700 0.079 0.000 0.750 431 E HN 0.721 nan 8.360 nan 0.000 0.458 432 F N 2.543 122.497 119.950 0.006 0.000 2.095 432 F HA -0.216 4.311 4.527 0.000 0.000 0.298 432 F C 2.154 177.952 175.800 -0.003 0.000 1.104 432 F CA 1.423 59.359 58.000 -0.106 0.000 1.232 432 F CB 0.120 38.950 39.000 -0.284 0.000 0.987 432 F HN -0.121 nan 8.300 nan 0.000 0.475 433 E N -0.476 119.891 120.200 0.277 0.000 2.077 433 E HA -0.281 4.069 4.350 0.000 0.000 0.193 433 E C 2.290 178.894 176.600 0.006 0.000 0.989 433 E CA 1.521 58.016 56.400 0.158 0.000 0.800 433 E CB -1.041 28.835 29.700 0.293 0.000 0.746 433 E HN 0.637 nan 8.360 nan 0.000 0.452 434 H N 0.417 119.470 119.070 -0.028 0.000 2.353 434 H HA -0.015 4.542 4.556 0.000 0.000 0.300 434 H C 1.746 177.002 175.328 -0.120 0.000 1.090 434 H CA 1.496 57.514 56.048 -0.051 0.000 1.327 434 H CB 0.232 29.984 29.762 -0.017 0.000 1.383 434 H HN 0.116 nan 8.280 nan 0.000 0.508 435 A N -0.223 122.504 122.820 -0.154 0.000 2.172 435 A HA -0.037 4.283 4.320 0.000 0.000 0.216 435 A C 2.056 179.411 177.584 -0.382 0.000 1.154 435 A CA 1.322 53.200 52.037 -0.264 0.000 0.701 435 A CB -0.079 18.770 19.000 -0.251 0.000 0.789 435 A HN 0.376 nan 8.150 nan 0.000 0.465 436 S N -0.706 114.725 115.700 -0.449 0.000 2.650 436 S HA 0.045 4.515 4.470 0.000 0.000 0.240 436 S C 1.635 176.130 174.600 -0.175 0.000 1.007 436 S CA 0.386 58.328 58.200 -0.430 0.000 0.984 436 S CB 0.245 62.945 63.200 -0.833 0.000 0.910 436 S HN 0.809 nan 8.310 nan 0.000 0.509 437 S N 1.836 117.427 115.700 -0.182 0.000 2.442 437 S HA -0.104 4.366 4.470 0.000 0.000 0.236 437 S C 1.402 175.918 174.600 -0.140 0.000 1.007 437 S CA 1.390 59.520 58.200 -0.116 0.000 0.965 437 S CB -0.656 62.447 63.200 -0.163 0.000 0.773 437 S HN 0.533 nan 8.310 nan 0.000 0.504 438 T N -1.903 112.533 114.554 -0.197 0.000 3.380 438 T HA 0.264 4.614 4.350 0.000 0.000 0.289 438 T C 1.206 175.681 174.700 -0.376 0.000 1.012 438 T CA -0.381 61.516 62.100 -0.338 0.000 0.944 438 T CB -0.677 68.024 68.868 -0.277 0.000 1.172 438 T HN 0.653 nan 8.240 nan 0.000 0.502 439 W N 3.046 124.125 121.300 -0.368 0.000 2.318 439 W HA -0.316 4.344 4.660 0.000 0.000 0.313 439 W C 1.450 177.819 176.519 -0.249 0.000 1.221 439 W CA 1.903 59.074 57.345 -0.289 0.000 1.266 439 W CB -1.488 27.807 29.460 -0.276 0.000 1.150 439 W HN 0.699 nan 8.180 nan 0.000 0.496 440 H N -0.099 118.072 119.070 -1.498 0.000 2.428 440 H HA 0.057 4.614 4.556 0.000 0.000 0.296 440 H C 1.899 176.830 175.328 -0.663 0.000 1.062 440 H CA 2.170 57.364 56.048 -1.424 0.000 1.350 440 H CB -1.127 27.187 29.762 -2.414 0.000 1.403 440 H HN -0.049 nan 8.280 nan 0.000 0.533 441 T N 0.438 114.536 114.554 -0.760 0.000 2.777 441 T HA -0.180 4.170 4.350 0.000 0.000 0.266 441 T C 1.748 176.334 174.700 -0.190 0.000 1.040 441 T CA 1.513 63.392 62.100 -0.367 0.000 1.141 441 T CB -0.179 68.454 68.868 -0.392 0.000 0.868 441 T HN 0.595 nan 8.240 nan 0.000 0.444 442 E N 0.612 120.700 120.200 -0.187 0.000 2.077 442 E HA -0.100 4.250 4.350 0.000 0.000 0.193 442 E C 2.006 178.640 176.600 0.057 0.000 0.989 442 E CA 0.864 57.234 56.400 -0.049 0.000 0.800 442 E CB -0.163 29.511 29.700 -0.044 0.000 0.746 442 E HN 0.447 nan 8.360 nan 0.000 0.452 443 L N 0.130 121.375 121.223 0.037 0.000 2.291 443 L HA -0.056 4.284 4.340 0.000 0.000 0.214 443 L C 2.344 179.305 176.870 0.151 0.000 1.120 443 L CA 1.404 56.333 54.840 0.150 0.000 0.799 443 L CB -0.132 42.012 42.059 0.141 0.000 0.925 443 L HN 0.267 nan 8.230 nan 0.000 0.446 444 T N -4.441 110.126 114.554 0.022 0.000 3.105 444 T HA 0.122 4.472 4.350 0.000 0.000 0.253 444 T C 0.735 175.344 174.700 -0.151 0.000 1.047 444 T CA -0.544 61.517 62.100 -0.063 0.000 0.944 444 T CB -0.015 68.830 68.868 -0.039 0.000 1.016 444 T HN -0.000 nan 8.240 nan 0.000 0.544 445 K N 2.079 122.443 120.400 -0.060 0.000 2.591 445 K HA 0.016 4.336 4.320 0.000 0.000 0.280 445 K C 0.966 177.377 176.600 -0.315 0.000 0.964 445 K CA 1.094 57.346 56.287 -0.057 0.000 1.014 445 K CB -0.231 32.378 32.500 0.183 0.000 0.877 445 K HN 0.397 nan 8.250 nan 0.000 0.502 446 T N -0.844 113.605 114.554 -0.176 0.000 8.285 446 T HA -0.191 4.159 4.350 0.000 0.000 0.317 446 T C 0.530 175.097 174.700 -0.221 0.000 2.029 446 T CA 2.032 64.016 62.100 -0.192 0.000 3.092 446 T CB -1.331 67.418 68.868 -0.198 0.000 2.254 446 T HN 0.773 nan 8.240 nan 0.000 1.172 447 T N 0.000 114.410 114.554 -0.241 0.000 3.816 447 T HA 0.000 4.350 4.350 0.000 0.000 0.228 447 T CA 0.000 62.001 62.100 -0.165 0.000 1.349 447 T CB 0.000 68.774 68.868 -0.156 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658