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 2hmk_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 TELTKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.873 176.300 -0.712 0.000 1.140 1 M CA 0.000 55.036 55.300 -0.439 0.000 0.988 1 M CB 0.000 32.330 32.600 -0.450 0.000 1.302 2 N N 3.485 121.898 118.700 -0.478 0.000 2.469 2 N HA 0.245 4.985 4.740 0.000 0.000 0.239 2 N C -0.455 174.834 175.510 -0.369 0.000 1.053 2 N CA 0.132 52.953 53.050 -0.382 0.000 0.937 2 N CB 0.236 38.614 38.487 -0.182 0.000 1.163 2 N HN 0.687 nan 8.380 nan 0.000 0.509 3 Y N 2.278 122.494 120.300 -0.140 0.000 2.509 3 Y HA -0.015 4.536 4.550 0.000 0.000 0.293 3 Y C 1.657 177.523 175.900 -0.057 0.000 1.133 3 Y CA 0.475 58.487 58.100 -0.147 0.000 1.283 3 Y CB 0.072 38.315 38.460 -0.362 0.000 1.001 3 Y HN 0.544 nan 8.280 nan 0.000 0.555 4 N N -0.078 118.657 118.700 0.058 0.000 2.244 4 N HA -0.145 4.595 4.740 0.000 0.000 0.183 4 N C 1.204 176.727 175.510 0.021 0.000 1.016 4 N CA 1.240 54.317 53.050 0.045 0.000 0.866 4 N CB -0.005 38.497 38.487 0.024 0.000 0.980 4 N HN 0.285 nan 8.380 nan 0.000 0.430 5 N N 0.101 118.796 118.700 -0.007 0.000 2.463 5 N HA -0.003 4.737 4.740 0.000 0.000 0.183 5 N C 0.051 175.554 175.510 -0.012 0.000 1.064 5 N CA 0.257 53.298 53.050 -0.015 0.000 0.879 5 N CB 0.099 38.566 38.487 -0.032 0.000 1.148 5 N HN 0.017 nan 8.380 nan 0.000 0.451 6 K N 2.047 122.435 120.400 -0.020 0.000 2.436 6 K HA 0.121 4.442 4.320 0.000 0.000 0.282 6 K C -0.319 176.297 176.600 0.028 0.000 1.044 6 K CA 0.219 56.501 56.287 -0.009 0.000 1.028 6 K CB -0.079 32.407 32.500 -0.023 0.000 0.919 6 K HN 0.070 nan 8.250 nan 0.000 0.474 7 I N 7.881 128.460 120.570 0.015 0.000 2.293 7 I HA -0.004 4.166 4.170 0.000 0.000 0.299 7 I C 0.782 176.918 176.117 0.032 0.000 1.153 7 I CA -0.076 61.237 61.300 0.021 0.000 1.302 7 I CB 0.126 38.126 38.000 0.001 0.000 1.460 7 I HN 0.610 nan 8.210 nan 0.000 0.552 8 L N 5.671 126.937 121.223 0.071 0.000 2.307 8 L HA 0.135 4.475 4.340 0.000 0.000 0.211 8 L C 0.362 177.266 176.870 0.058 0.000 1.099 8 L CA 0.644 55.538 54.840 0.089 0.000 0.816 8 L CB 0.097 42.268 42.059 0.186 0.000 0.952 8 L HN 0.312 nan 8.230 nan 0.000 0.455 9 V N -0.230 119.729 119.914 0.076 0.000 2.531 9 V HA 0.257 4.378 4.120 0.000 0.000 0.301 9 V C 0.142 176.248 176.094 0.021 0.000 1.034 9 V CA -0.846 61.484 62.300 0.050 0.000 0.865 9 V CB 1.735 33.653 31.823 0.158 0.000 0.995 9 V HN 0.236 nan 8.190 nan 0.000 0.424 10 S N 2.813 118.499 115.700 -0.023 0.000 2.624 10 S HA 0.368 4.838 4.470 0.000 0.000 0.263 10 S C 0.084 174.659 174.600 -0.042 0.000 1.287 10 S CA -0.501 57.675 58.200 -0.041 0.000 0.990 10 S CB 0.835 63.991 63.200 -0.073 0.000 0.950 10 S HN 0.856 nan 8.310 nan 0.000 0.561 11 E N 0.134 120.303 120.200 -0.053 0.000 2.502 11 E HA 0.065 4.415 4.350 0.000 0.000 0.261 11 E C -0.116 176.429 176.600 -0.091 0.000 0.974 11 E CA 0.718 57.088 56.400 -0.050 0.000 0.936 11 E CB -0.097 29.577 29.700 -0.044 0.000 0.926 11 E HN 0.788 nan 8.360 nan 0.000 0.459 12 S N 2.142 117.816 115.700 -0.043 0.000 3.228 12 S HA -0.215 4.256 4.470 0.000 0.000 0.282 12 S C 0.880 175.461 174.600 -0.032 0.000 1.286 12 S CA 0.809 58.990 58.200 -0.032 0.000 1.066 12 S CB -1.955 61.166 63.200 -0.131 0.000 1.277 12 S HN 1.313 nan 8.310 nan 0.000 0.661 13 G N 0.178 108.979 108.800 0.003 0.000 2.179 13 G HA2 -0.348 3.613 3.960 0.000 0.000 0.257 13 G HA3 -0.348 3.613 3.960 0.000 0.000 0.257 13 G C 0.503 175.395 174.900 -0.013 0.000 1.010 13 G CA 0.570 45.712 45.100 0.070 0.000 0.736 13 G HN 0.661 nan 8.290 nan 0.000 0.513 14 L N 0.048 121.183 121.223 -0.145 0.000 2.291 14 L HA 0.211 4.551 4.340 0.000 0.000 0.214 14 L C 1.588 178.365 176.870 -0.156 0.000 1.120 14 L CA 1.401 56.107 54.840 -0.223 0.000 0.799 14 L CB -0.184 41.654 42.059 -0.369 0.000 0.925 14 L HN 0.698 nan 8.230 nan 0.000 0.446 15 S N -1.885 113.736 115.700 -0.131 0.000 2.565 15 S HA 0.647 5.117 4.470 0.000 0.000 0.269 15 S C -1.213 173.287 174.600 -0.168 0.000 1.153 15 S CA -1.037 57.074 58.200 -0.149 0.000 0.835 15 S CB 2.325 65.445 63.200 -0.132 0.000 1.122 15 S HN -0.009 nan 8.310 nan 0.000 0.462 16 Q N 0.775 120.434 119.800 -0.235 0.000 2.359 16 Q HA 0.577 4.917 4.340 0.000 0.000 0.274 16 Q C -1.337 174.535 176.000 -0.213 0.000 1.074 16 Q CA -0.935 54.704 55.803 -0.275 0.000 0.810 16 Q CB 1.408 29.811 28.738 -0.558 0.000 1.342 16 Q HN 0.503 nan 8.270 nan 0.000 0.427 17 K N 1.257 121.576 120.400 -0.135 0.000 2.412 17 K HA -0.006 4.314 4.320 0.000 0.000 0.281 17 K C 0.511 177.058 176.600 -0.089 0.000 1.027 17 K CA 0.271 56.509 56.287 -0.081 0.000 0.989 17 K CB 0.207 32.690 32.500 -0.030 0.000 0.935 17 K HN 0.791 nan 8.250 nan 0.000 0.475 18 H N 2.014 120.991 119.070 -0.154 0.000 2.421 18 H HA -0.145 4.411 4.556 0.000 0.000 0.298 18 H C 1.740 176.990 175.328 -0.130 0.000 1.087 18 H CA 1.258 57.208 56.048 -0.163 0.000 1.330 18 H CB 0.321 30.031 29.762 -0.087 0.000 1.388 18 H HN 0.472 nan 8.280 nan 0.000 0.526 19 L N 0.689 121.939 121.223 0.045 0.000 2.263 19 L HA -0.158 4.183 4.340 0.000 0.000 0.216 19 L C 2.171 179.077 176.870 0.061 0.000 1.111 19 L CA 1.653 56.511 54.840 0.031 0.000 0.773 19 L CB -1.047 41.028 42.059 0.027 0.000 0.906 19 L HN 0.434 nan 8.230 nan 0.000 0.439 20 I N -2.829 117.741 120.570 0.000 0.000 2.423 20 I HA -0.219 3.952 4.170 0.000 0.000 0.254 20 I C 1.895 178.059 176.117 0.079 0.000 1.151 20 I CA 1.402 62.720 61.300 0.030 0.000 1.421 20 I CB -0.895 37.070 38.000 -0.059 0.000 1.079 20 I HN 0.252 nan 8.210 nan 0.000 0.431 21 H N 0.990 120.106 119.070 0.076 0.000 2.548 21 H HA 0.301 4.858 4.556 0.000 0.000 0.265 21 H C 2.005 177.375 175.328 0.070 0.000 0.969 21 H CA 0.712 56.791 56.048 0.052 0.000 1.155 21 H CB 0.576 30.383 29.762 0.075 0.000 1.394 21 H HN 0.574 nan 8.280 nan 0.000 0.570 22 G N -1.021 107.889 108.800 0.183 0.000 2.801 22 G HA2 -0.075 3.885 3.960 0.000 0.000 0.213 22 G HA3 -0.075 3.885 3.960 0.000 0.000 0.213 22 G C 0.164 175.136 174.900 0.120 0.000 1.052 22 G CA -0.148 45.021 45.100 0.116 0.000 0.868 22 G HN 0.158 nan 8.290 nan 0.000 0.589 23 D N 1.111 121.605 120.400 0.157 0.000 2.325 23 D HA 0.129 4.769 4.640 0.000 0.000 0.251 23 D C 0.751 177.183 176.300 0.219 0.000 1.196 23 D CA -0.199 53.900 54.000 0.164 0.000 0.866 23 D CB 1.198 42.102 40.800 0.174 0.000 1.101 23 D HN 0.047 nan 8.370 nan 0.000 0.476 24 E N 3.194 123.499 120.200 0.175 0.000 2.152 24 E HA -0.127 4.224 4.350 0.000 0.000 0.192 24 E C 1.390 178.152 176.600 0.270 0.000 0.983 24 E CA 0.716 57.234 56.400 0.197 0.000 0.818 24 E CB 0.226 29.986 29.700 0.100 0.000 0.758 24 E HN 0.680 nan 8.360 nan 0.000 0.467 25 E N 0.655 120.996 120.200 0.235 0.000 2.110 25 E HA -0.167 4.183 4.350 0.000 0.000 0.193 25 E C 2.074 178.868 176.600 0.324 0.000 0.988 25 E CA 0.566 57.124 56.400 0.263 0.000 0.804 25 E CB -0.088 29.752 29.700 0.232 0.000 0.745 25 E HN 0.042 nan 8.360 nan 0.000 0.458 26 L N 0.487 121.909 121.223 0.331 0.000 2.093 26 L HA -0.114 4.226 4.340 0.000 0.000 0.208 26 L C 2.028 179.077 176.870 0.298 0.000 1.085 26 L CA 1.445 56.447 54.840 0.270 0.000 0.755 26 L CB -0.561 41.680 42.059 0.304 0.000 0.904 26 L HN 0.064 nan 8.230 nan 0.000 0.435 27 F N -0.028 120.064 119.950 0.236 0.000 2.095 27 F HA -0.288 4.239 4.527 0.000 0.000 0.298 27 F C 2.450 178.374 175.800 0.208 0.000 1.104 27 F CA 1.896 60.057 58.000 0.268 0.000 1.232 27 F CB -0.197 38.943 39.000 0.233 0.000 0.987 27 F HN 0.182 nan 8.300 nan 0.000 0.475 28 Q N -0.670 119.343 119.800 0.356 0.000 2.124 28 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 28 Q C 2.127 178.174 176.000 0.079 0.000 0.977 28 Q CA 2.002 57.927 55.803 0.204 0.000 0.850 28 Q CB -0.977 27.900 28.738 0.232 0.000 0.901 28 Q HN 0.620 nan 8.270 nan 0.000 0.429 29 H N 1.062 120.113 119.070 -0.031 0.000 2.389 29 H HA -0.039 4.517 4.556 0.000 0.000 0.299 29 H C 1.606 176.827 175.328 -0.178 0.000 1.081 29 H CA 1.640 57.583 56.048 -0.175 0.000 1.345 29 H CB 0.284 29.733 29.762 -0.522 0.000 1.393 29 H HN 0.295 nan 8.280 nan 0.000 0.520 30 E N 0.072 120.190 120.200 -0.136 0.000 2.150 30 E HA -0.128 4.222 4.350 0.000 0.000 0.193 30 E C 2.246 178.783 176.600 -0.105 0.000 0.985 30 E CA 0.899 57.227 56.400 -0.120 0.000 0.814 30 E CB 0.005 29.801 29.700 0.159 0.000 0.752 30 E HN 0.495 nan 8.360 nan 0.000 0.466 31 L N 1.018 122.164 121.223 -0.129 0.000 2.042 31 L HA -0.249 4.092 4.340 0.000 0.000 0.210 31 L C 2.630 179.437 176.870 -0.105 0.000 1.076 31 L CA 1.451 56.240 54.840 -0.085 0.000 0.749 31 L CB -0.424 41.551 42.059 -0.140 0.000 0.893 31 L HN 0.081 nan 8.230 nan 0.000 0.432 32 K N -0.054 120.232 120.400 -0.191 0.000 2.021 32 K HA -0.129 4.191 4.320 0.000 0.000 0.205 32 K C 2.055 178.480 176.600 -0.291 0.000 1.047 32 K CA 1.799 57.953 56.287 -0.222 0.000 0.943 32 K CB 0.029 32.393 32.500 -0.227 0.000 0.725 32 K HN 0.354 nan 8.250 nan 0.000 0.439 33 T N -1.372 112.925 114.554 -0.429 0.000 3.057 33 T HA 0.127 4.477 4.350 0.000 0.000 0.254 33 T C 1.723 176.157 174.700 -0.443 0.000 1.094 33 T CA 0.020 61.861 62.100 -0.432 0.000 1.088 33 T CB 0.185 68.736 68.868 -0.527 0.000 0.934 33 T HN 0.020 nan 8.240 nan 0.000 0.497 34 I N -0.350 119.955 120.570 -0.441 0.000 3.196 34 I HA 0.319 4.490 4.170 0.000 0.000 0.248 34 I C 1.924 177.657 176.117 -0.641 0.000 1.105 34 I CA 0.327 61.268 61.300 -0.599 0.000 1.482 34 I CB -1.141 36.440 38.000 -0.697 0.000 1.400 34 I HN 0.150 nan 8.210 nan 0.000 0.464 35 F N 1.595 121.359 119.950 -0.310 0.000 2.293 35 F HA 0.072 4.600 4.527 0.000 0.000 0.297 35 F C 2.467 178.190 175.800 -0.127 0.000 1.089 35 F CA 1.035 58.879 58.000 -0.260 0.000 1.377 35 F CB -0.436 38.384 39.000 -0.301 0.000 1.051 35 F HN 0.019 nan 8.300 nan 0.000 0.511 36 A N -0.485 122.341 122.820 0.010 0.000 2.208 36 A HA 0.031 4.351 4.320 0.000 0.000 0.209 36 A C 2.114 179.688 177.584 -0.017 0.000 1.161 36 A CA 0.571 52.643 52.037 0.059 0.000 0.782 36 A CB -0.436 18.526 19.000 -0.062 0.000 0.816 36 A HN 0.334 nan 8.150 nan 0.000 0.477 37 R N -0.867 119.538 120.500 -0.158 0.000 2.250 37 R HA 0.135 4.476 4.340 0.000 0.000 0.194 37 R C -0.076 176.158 176.300 -0.111 0.000 0.927 37 R CA 0.088 56.065 56.100 -0.206 0.000 1.052 37 R CB 0.166 30.164 30.300 -0.504 0.000 1.055 37 R HN 0.433 nan 8.270 nan 0.000 0.537 38 N N -0.802 117.779 118.700 -0.199 0.000 2.518 38 N HA 0.103 4.843 4.740 0.000 0.000 0.284 38 N C -1.320 174.023 175.510 -0.279 0.000 1.230 38 N CA -0.413 52.571 53.050 -0.110 0.000 0.941 38 N CB 0.573 39.071 38.487 0.018 0.000 1.219 38 N HN -0.020 nan 8.380 nan 0.000 0.560 39 W N 1.122 122.183 121.300 -0.399 0.000 2.316 39 W HA 0.454 5.114 4.660 0.000 0.000 0.311 39 W C -0.122 176.382 176.519 -0.025 0.000 1.217 39 W CA -0.362 56.774 57.345 -0.350 0.000 1.199 39 W CB 0.430 29.473 29.460 -0.696 0.000 1.202 39 W HN 0.073 nan 8.180 nan 0.000 0.528 40 L N 4.232 125.636 121.223 0.302 0.000 2.386 40 L HA 0.445 4.785 4.340 0.000 0.000 0.271 40 L C -0.483 176.536 176.870 0.249 0.000 0.993 40 L CA -1.332 53.656 54.840 0.247 0.000 0.819 40 L CB 1.346 43.427 42.059 0.037 0.000 1.294 40 L HN 0.217 nan 8.230 nan 0.000 0.414 41 F N 2.371 122.338 119.950 0.028 0.000 2.495 41 F HA 0.266 4.794 4.527 0.000 0.000 0.365 41 F C 0.370 176.049 175.800 -0.202 0.000 1.090 41 F CA 0.123 57.919 58.000 -0.339 0.000 1.235 41 F CB 0.597 39.448 39.000 -0.249 0.000 1.119 41 F HN 0.356 nan 8.300 nan 0.000 0.562 42 L N 2.750 123.241 121.223 -1.219 0.000 2.488 42 L HA 0.292 4.632 4.340 0.000 0.000 0.186 42 L C 0.711 177.028 176.870 -0.923 0.000 1.124 42 L CA 0.490 54.860 54.840 -0.783 0.000 0.838 42 L CB 0.009 41.786 42.059 -0.470 0.000 1.107 42 L HN 0.689 nan 8.230 nan 0.000 0.494 43 T N -2.871 110.959 114.554 -1.207 0.000 2.658 43 T HA 0.260 4.610 4.350 0.000 0.000 0.306 43 T C -1.993 172.499 174.700 -0.347 0.000 1.544 43 T CA -0.522 61.242 62.100 -0.560 0.000 0.991 43 T CB 1.245 69.988 68.868 -0.207 0.000 1.774 43 T HN 0.164 nan 8.240 nan 0.000 0.479 44 H N 0.634 119.555 119.070 -0.249 0.000 2.622 44 H HA 0.365 4.922 4.556 0.000 0.000 0.363 44 H C 0.244 175.436 175.328 -0.227 0.000 1.151 44 H CA -0.438 55.421 56.048 -0.314 0.000 1.184 44 H CB 2.244 31.702 29.762 -0.507 0.000 1.643 44 H HN 0.681 nan 8.280 nan 0.000 0.531 45 D N 1.665 121.791 120.400 -0.456 0.000 2.191 45 D HA -0.208 4.432 4.640 0.000 0.000 0.195 45 D C 1.933 178.229 176.300 -0.006 0.000 1.003 45 D CA 2.111 55.993 54.000 -0.197 0.000 0.867 45 D CB -0.119 40.535 40.800 -0.244 0.000 0.926 45 D HN 0.615 nan 8.370 nan 0.000 0.450 46 S N -0.306 115.515 115.700 0.202 0.000 2.442 46 S HA -0.079 4.391 4.470 0.000 0.000 0.236 46 S C 2.061 176.664 174.600 0.004 0.000 1.007 46 S CA 0.533 58.775 58.200 0.071 0.000 0.965 46 S CB -0.345 62.836 63.200 -0.032 0.000 0.773 46 S HN 0.295 nan 8.310 nan 0.000 0.504 47 L N 0.571 121.799 121.223 0.008 0.000 2.463 47 L HA 0.427 4.767 4.340 0.000 0.000 0.219 47 L C 0.971 177.834 176.870 -0.013 0.000 1.088 47 L CA 0.408 55.246 54.840 -0.003 0.000 0.849 47 L CB -0.109 41.962 42.059 0.020 0.000 1.012 47 L HN 0.449 nan 8.230 nan 0.000 0.468 48 I N -3.740 116.821 120.570 -0.015 0.000 2.953 48 I HA 0.273 4.443 4.170 0.000 0.000 0.325 48 I C -2.037 174.075 176.117 -0.007 0.000 1.421 48 I CA -1.470 59.826 61.300 -0.007 0.000 0.845 48 I CB 0.738 38.744 38.000 0.010 0.000 2.186 48 I HN -0.194 nan 8.210 nan 0.000 0.604 49 P HA 0.067 nan 4.420 nan 0.000 0.222 49 P C 0.755 178.054 177.300 -0.003 0.000 1.153 49 P CA 0.961 64.055 63.100 -0.011 0.000 0.798 49 P CB 0.453 32.147 31.700 -0.011 0.000 0.796 50 A N 0.339 123.161 122.820 0.005 0.000 2.320 50 A HA 0.641 4.961 4.320 0.000 0.000 0.334 50 A C -2.665 174.935 177.584 0.026 0.000 1.147 50 A CA -2.284 49.760 52.037 0.011 0.000 0.820 50 A CB -0.028 18.977 19.000 0.007 0.000 1.218 50 A HN -0.112 nan 8.150 nan 0.000 0.482 51 P HA 0.215 nan 4.420 nan 0.000 0.262 51 P C 1.072 178.402 177.300 0.050 0.000 1.182 51 P CA 2.230 65.352 63.100 0.037 0.000 0.761 51 P CB 0.586 32.300 31.700 0.023 0.000 0.795 52 G N 2.186 111.033 108.800 0.078 0.000 2.241 52 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 52 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 52 G C -0.005 175.013 174.900 0.197 0.000 0.998 52 G CA -0.250 44.915 45.100 0.108 0.000 0.621 52 G HN 0.502 nan 8.290 nan 0.000 0.519 53 D N 0.675 121.157 120.400 0.137 0.000 2.414 53 D HA 0.537 5.177 4.640 0.000 0.000 0.242 53 D C 0.404 176.839 176.300 0.225 0.000 1.129 53 D CA 0.851 54.916 54.000 0.110 0.000 0.885 53 D CB 0.428 41.248 40.800 0.032 0.000 1.198 53 D HN 0.691 nan 8.370 nan 0.000 0.437 54 Y N -1.012 119.360 120.300 0.120 0.000 2.615 54 Y HA 0.652 5.202 4.550 0.000 0.000 0.341 54 Y C -1.009 174.950 175.900 0.098 0.000 1.089 54 Y CA -1.284 56.900 58.100 0.139 0.000 1.049 54 Y CB 0.915 39.530 38.460 0.258 0.000 1.296 54 Y HN 0.191 nan 8.280 nan 0.000 0.470 55 V N -1.349 118.687 119.914 0.204 0.000 3.130 55 V HA 0.877 4.998 4.120 0.000 0.000 0.310 55 V C -0.360 175.867 176.094 0.220 0.000 1.158 55 V CA -0.499 61.884 62.300 0.137 0.000 1.029 55 V CB 1.337 33.215 31.823 0.091 0.000 1.057 55 V HN 1.214 nan 8.190 nan 0.000 0.436 56 T N -0.299 114.373 114.554 0.196 0.000 2.928 56 T HA 0.926 5.276 4.350 0.000 0.000 0.284 56 T C -0.121 174.733 174.700 0.257 0.000 1.008 56 T CA 0.009 62.217 62.100 0.179 0.000 1.057 56 T CB 1.504 70.465 68.868 0.155 0.000 1.018 56 T HN 2.166 nan 8.240 nan 0.000 0.493 57 A N 1.799 124.738 122.820 0.199 0.000 2.587 57 A HA 0.736 5.056 4.320 0.000 0.000 0.293 57 A C -0.924 176.673 177.584 0.023 0.000 1.087 57 A CA -1.128 51.013 52.037 0.174 0.000 0.692 57 A CB 1.408 20.422 19.000 0.022 0.000 1.291 57 A HN 0.670 nan 8.150 nan 0.000 0.407 58 K N 0.799 121.098 120.400 -0.168 0.000 2.118 58 K HA 0.600 4.920 4.320 0.000 0.000 0.267 58 K C -0.834 175.652 176.600 -0.189 0.000 0.991 58 K CA 0.037 56.219 56.287 -0.175 0.000 0.916 58 K CB 1.141 33.475 32.500 -0.278 0.000 1.041 58 K HN 0.738 nan 8.250 nan 0.000 0.455 59 M N 1.801 121.342 119.600 -0.100 0.000 2.022 59 M HA 0.216 4.697 4.480 0.000 0.000 0.298 59 M C 0.585 176.866 176.300 -0.032 0.000 0.909 59 M CA -0.221 55.038 55.300 -0.068 0.000 0.914 59 M CB 1.540 34.088 32.600 -0.086 0.000 1.486 59 M HN 0.939 nan 8.290 nan 0.000 0.415 60 G N 2.874 111.540 108.800 -0.224 0.000 2.583 60 G HA2 -0.317 3.643 3.960 0.000 0.000 0.292 60 G HA3 -0.317 3.643 3.960 0.000 0.000 0.292 60 G C 0.403 175.083 174.900 -0.367 0.000 1.203 60 G CA 0.595 45.362 45.100 -0.556 0.000 0.987 60 G HN 0.922 nan 8.290 nan 0.000 0.554 61 I N -1.054 119.370 120.570 -0.244 0.000 3.728 61 I HA 0.330 4.501 4.170 0.000 0.000 0.307 61 I C 0.068 176.154 176.117 -0.051 0.000 1.276 61 I CA 0.259 61.497 61.300 -0.104 0.000 1.285 61 I CB -0.157 37.830 38.000 -0.022 0.000 1.038 61 I HN 0.195 nan 8.210 nan 0.000 0.445 62 D N 3.050 123.428 120.400 -0.036 0.000 2.313 62 D HA 0.165 4.805 4.640 0.000 0.000 0.247 62 D C -0.513 175.806 176.300 0.032 0.000 1.094 62 D CA 0.107 54.112 54.000 0.010 0.000 0.925 62 D CB 1.754 42.581 40.800 0.045 0.000 1.188 62 D HN 0.333 nan 8.370 nan 0.000 0.430 63 E N 0.749 120.971 120.200 0.037 0.000 2.183 63 E HA 0.423 4.773 4.350 0.000 0.000 0.271 63 E C -1.017 175.610 176.600 0.046 0.000 0.919 63 E CA -0.825 55.600 56.400 0.041 0.000 0.781 63 E CB 1.571 31.297 29.700 0.043 0.000 1.140 63 E HN 0.257 nan 8.360 nan 0.000 0.402 64 V N 1.538 121.473 119.914 0.036 0.000 2.864 64 V HA 0.612 4.732 4.120 0.000 0.000 0.314 64 V C -0.367 175.730 176.094 0.005 0.000 1.073 64 V CA -0.946 61.366 62.300 0.020 0.000 0.956 64 V CB 1.543 33.359 31.823 -0.012 0.000 1.023 64 V HN 0.620 nan 8.190 nan 0.000 0.435 65 I N 2.671 123.233 120.570 -0.013 0.000 2.331 65 I HA 0.534 4.705 4.170 0.000 0.000 0.292 65 I C -0.639 175.508 176.117 0.050 0.000 0.998 65 I CA -0.740 60.542 61.300 -0.030 0.000 1.267 65 I CB 1.817 39.665 38.000 -0.253 0.000 1.386 65 I HN 0.451 nan 8.210 nan 0.000 0.476 66 V N 5.079 125.046 119.914 0.088 0.000 2.350 66 V HA 0.384 4.504 4.120 0.000 0.000 0.285 66 V C -0.135 176.057 176.094 0.163 0.000 1.014 66 V CA -0.369 61.968 62.300 0.062 0.000 0.831 66 V CB 1.339 33.156 31.823 -0.011 0.000 1.000 66 V HN 0.776 nan 8.190 nan 0.000 0.433 67 S N 4.260 120.074 115.700 0.189 0.000 2.521 67 S HA 0.677 5.147 4.470 0.000 0.000 0.295 67 S C -0.474 174.229 174.600 0.172 0.000 1.098 67 S CA -0.832 57.529 58.200 0.268 0.000 0.999 67 S CB 1.466 64.901 63.200 0.392 0.000 1.034 67 S HN 0.759 nan 8.310 nan 0.000 0.483 68 R N 3.278 123.866 120.500 0.147 0.000 2.316 68 R HA 0.305 4.646 4.340 0.000 0.000 0.314 68 R C 0.039 176.398 176.300 0.098 0.000 1.069 68 R CA 0.028 56.182 56.100 0.090 0.000 0.959 68 R CB 0.276 30.614 30.300 0.063 0.000 0.987 68 R HN 0.595 nan 8.270 nan 0.000 0.446 69 Q N 2.759 122.608 119.800 0.081 0.000 2.317 69 Q HA 0.126 4.467 4.340 0.000 0.000 0.229 69 Q C 0.459 176.488 176.000 0.048 0.000 0.984 69 Q CA -0.425 55.425 55.803 0.077 0.000 0.911 69 Q CB 0.608 29.393 28.738 0.077 0.000 1.217 69 Q HN 0.600 nan 8.270 nan 0.000 0.501 70 N N 1.388 120.111 118.700 0.039 0.000 2.223 70 N HA -0.161 4.579 4.740 0.000 0.000 0.185 70 N C 0.803 176.324 175.510 0.019 0.000 1.016 70 N CA 1.309 54.373 53.050 0.023 0.000 0.863 70 N CB -0.044 38.452 38.487 0.016 0.000 0.983 70 N HN 0.581 nan 8.380 nan 0.000 0.429 71 D N -1.000 119.413 120.400 0.022 0.000 2.349 71 D HA 0.080 4.720 4.640 0.000 0.000 0.224 71 D C 1.225 177.532 176.300 0.012 0.000 1.029 71 D CA 0.706 54.715 54.000 0.015 0.000 0.879 71 D CB -0.329 40.481 40.800 0.017 0.000 0.906 71 D HN 0.241 nan 8.370 nan 0.000 0.528 72 G N -0.092 108.717 108.800 0.014 0.000 2.195 72 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 72 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 72 G C 0.486 175.387 174.900 0.003 0.000 0.984 72 G CA 0.465 45.569 45.100 0.007 0.000 0.633 72 G HN 0.826 nan 8.290 nan 0.000 0.525 73 S N -0.397 115.309 115.700 0.010 0.000 2.655 73 S HA 0.774 5.244 4.470 0.000 0.000 0.265 73 S C 0.158 174.765 174.600 0.011 0.000 1.240 73 S CA -0.416 57.787 58.200 0.005 0.000 0.986 73 S CB 1.717 64.922 63.200 0.010 0.000 0.985 73 S HN 0.671 nan 8.310 nan 0.000 0.562 74 I N 0.689 121.257 120.570 -0.004 0.000 2.465 74 I HA 0.508 4.678 4.170 0.000 0.000 0.291 74 I C 0.064 176.161 176.117 -0.034 0.000 1.014 74 I CA -0.649 60.648 61.300 -0.006 0.000 1.093 74 I CB 1.917 39.897 38.000 -0.034 0.000 1.267 74 I HN 0.587 nan 8.210 nan 0.000 0.431 75 R N 3.940 124.421 120.500 -0.032 0.000 2.803 75 R HA 0.900 5.240 4.340 0.000 0.000 0.276 75 R C -1.122 174.977 176.300 -0.335 0.000 0.978 75 R CA -0.900 55.083 56.100 -0.197 0.000 0.939 75 R CB 2.412 32.630 30.300 -0.138 0.000 1.179 75 R HN 0.695 nan 8.270 nan 0.000 0.472 76 A N 2.187 124.623 122.820 -0.640 0.000 2.414 76 A HA 0.824 5.145 4.320 0.000 0.000 0.306 76 A C -1.418 175.674 177.584 -0.820 0.000 1.054 76 A CA -0.556 51.172 52.037 -0.513 0.000 0.724 76 A CB 0.888 19.710 19.000 -0.296 0.000 1.267 76 A HN 0.551 nan 8.150 nan 0.000 0.418 77 F N 0.794 120.724 119.950 -0.034 0.000 2.588 77 F HA 0.463 4.990 4.527 0.000 0.000 0.310 77 F C 0.119 175.894 175.800 -0.042 0.000 1.082 77 F CA -0.755 57.227 58.000 -0.031 0.000 0.929 77 F CB 1.706 40.670 39.000 -0.060 0.000 1.254 77 F HN 0.426 nan 8.300 nan 0.000 0.455 78 L N 2.242 123.567 121.223 0.169 0.000 2.525 78 L HA -0.028 4.312 4.340 0.000 0.000 0.278 78 L C 0.715 177.581 176.870 -0.006 0.000 1.218 78 L CA 0.061 54.949 54.840 0.079 0.000 0.878 78 L CB 0.177 42.261 42.059 0.042 0.000 1.127 78 L HN 0.601 nan 8.230 nan 0.000 0.492 79 N N 3.275 121.956 118.700 -0.032 0.000 3.243 79 N HA 0.162 4.902 4.740 0.000 0.000 0.310 79 N C -1.269 174.188 175.510 -0.089 0.000 1.313 79 N CA 0.027 53.021 53.050 -0.094 0.000 1.204 79 N CB -0.134 38.313 38.487 -0.067 0.000 1.483 79 N HN 0.270 nan 8.380 nan 0.000 0.553 80 V N 0.889 120.734 119.914 -0.116 0.000 2.612 80 V HA 0.202 4.322 4.120 0.000 0.000 0.301 80 V C -0.030 175.976 176.094 -0.147 0.000 1.059 80 V CA -1.386 60.859 62.300 -0.092 0.000 0.886 80 V CB 1.335 33.123 31.823 -0.059 0.000 1.007 80 V HN 0.299 nan 8.190 nan 0.000 0.426 81 C N 5.669 124.913 119.300 -0.092 0.000 2.653 81 C HA 0.215 4.675 4.460 0.000 0.000 0.421 81 C C 2.006 176.995 174.990 -0.001 0.000 1.334 81 C CA -0.227 58.758 59.018 -0.054 0.000 1.885 81 C CB -0.005 27.796 27.740 0.103 0.000 2.645 81 C HN 0.921 nan 8.230 nan 0.000 0.601 82 R N 2.286 122.861 120.500 0.124 0.000 2.307 82 R HA -0.019 4.321 4.340 0.000 0.000 0.199 82 R C 1.728 178.096 176.300 0.112 0.000 1.000 82 R CA 0.742 56.955 56.100 0.188 0.000 1.023 82 R CB -0.757 29.777 30.300 0.391 0.000 0.908 82 R HN 0.884 nan 8.270 nan 0.000 0.473 83 H N 0.485 119.385 119.070 -0.283 0.000 2.347 83 H HA 0.121 4.678 4.556 0.000 0.000 0.321 83 H C 0.537 175.664 175.328 -0.336 0.000 1.075 83 H CA 0.491 56.131 56.048 -0.680 0.000 1.454 83 H CB 0.601 29.438 29.762 -1.542 0.000 1.477 83 H HN -0.126 nan 8.280 nan 0.000 0.571 84 R N -0.165 120.015 120.500 -0.533 0.000 2.577 84 R HA 0.167 4.507 4.340 0.000 0.000 0.344 84 R C 0.620 176.857 176.300 -0.104 0.000 1.037 84 R CA 0.519 56.381 56.100 -0.397 0.000 1.102 84 R CB 1.143 31.143 30.300 -0.499 0.000 1.313 84 R HN 0.768 nan 8.270 nan 0.000 0.561 85 G N 1.493 110.259 108.800 -0.057 0.000 2.132 85 G HA2 -0.272 3.688 3.960 0.000 0.000 0.234 85 G HA3 -0.272 3.688 3.960 0.000 0.000 0.234 85 G C 0.188 175.103 174.900 0.025 0.000 0.989 85 G CA -0.022 45.069 45.100 -0.014 0.000 0.676 85 G HN 0.201 nan 8.290 nan 0.000 0.522 86 K N 0.973 121.419 120.400 0.078 0.000 2.355 86 K HA 0.348 4.669 4.320 0.000 0.000 0.270 86 K C 0.362 176.984 176.600 0.037 0.000 1.003 86 K CA 0.124 56.463 56.287 0.087 0.000 0.957 86 K CB 0.171 32.776 32.500 0.175 0.000 0.939 86 K HN 0.096 nan 8.250 nan 0.000 0.482 87 T N 4.898 119.462 114.554 0.017 0.000 2.817 87 T HA 0.064 4.414 4.350 0.000 0.000 0.295 87 T C 1.630 176.332 174.700 0.004 0.000 0.958 87 T CA -0.073 62.026 62.100 -0.002 0.000 1.157 87 T CB 0.489 69.356 68.868 -0.001 0.000 0.898 87 T HN 0.497 nan 8.240 nan 0.000 0.536 88 L N 3.757 124.962 121.223 -0.030 0.000 2.044 88 L HA 0.075 4.415 4.340 0.000 0.000 0.205 88 L C 0.591 177.458 176.870 -0.005 0.000 1.075 88 L CA 0.972 55.805 54.840 -0.012 0.000 0.747 88 L CB 0.233 42.231 42.059 -0.102 0.000 0.903 88 L HN 0.381 nan 8.230 nan 0.000 0.435 89 V N -0.511 119.364 119.914 -0.065 0.000 2.417 89 V HA 0.143 4.264 4.120 0.000 0.000 0.291 89 V C 0.647 176.755 176.094 0.023 0.000 1.024 89 V CA -0.054 62.225 62.300 -0.035 0.000 0.861 89 V CB 1.605 33.324 31.823 -0.173 0.000 0.985 89 V HN 0.303 nan 8.190 nan 0.000 0.436 90 S N 2.642 118.379 115.700 0.061 0.000 2.539 90 S HA 0.203 4.674 4.470 0.000 0.000 0.221 90 S C 0.325 174.966 174.600 0.070 0.000 0.987 90 S CA 0.099 58.332 58.200 0.055 0.000 0.929 90 S CB 0.389 63.616 63.200 0.045 0.000 0.832 90 S HN 0.767 nan 8.310 nan 0.000 0.492 91 V N -1.161 118.820 119.914 0.111 0.000 3.193 91 V HA 0.593 4.713 4.120 0.000 0.000 0.320 91 V C 0.748 176.908 176.094 0.110 0.000 1.112 91 V CA -0.797 61.567 62.300 0.105 0.000 1.026 91 V CB 1.370 33.273 31.823 0.134 0.000 1.128 91 V HN 0.140 nan 8.190 nan 0.000 0.452 92 E N 0.713 120.942 120.200 0.048 0.000 2.307 92 E HA 0.535 4.885 4.350 0.000 0.000 0.195 92 E C 0.483 177.082 176.600 -0.002 0.000 0.975 92 E CA 0.846 57.258 56.400 0.020 0.000 0.878 92 E CB 1.005 30.669 29.700 -0.061 0.000 0.845 92 E HN 1.001 nan 8.360 nan 0.000 0.488 93 A N 0.035 122.801 122.820 -0.090 0.000 2.612 93 A HA 0.746 5.066 4.320 0.000 0.000 0.293 93 A C -0.439 176.841 177.584 -0.508 0.000 1.075 93 A CA -0.144 51.715 52.037 -0.297 0.000 0.680 93 A CB 1.674 20.569 19.000 -0.174 0.000 1.279 93 A HN 0.149 nan 8.150 nan 0.000 0.411 94 G N 0.121 108.358 108.800 -0.938 0.000 2.341 94 G HA2 0.475 4.436 3.960 0.000 0.000 0.299 94 G HA3 0.475 4.436 3.960 0.000 0.000 0.299 94 G C -2.037 172.575 174.900 -0.480 0.000 1.274 94 G CA -0.192 44.524 45.100 -0.640 0.000 0.853 94 G HN 1.038 nan 8.290 nan 0.000 0.493 95 N N -0.032 118.660 118.700 -0.012 0.000 2.352 95 N HA 0.691 5.431 4.740 0.000 0.000 0.291 95 N C -0.814 174.849 175.510 0.255 0.000 1.040 95 N CA 0.217 53.359 53.050 0.152 0.000 0.864 95 N CB 2.024 40.544 38.487 0.055 0.000 1.440 95 N HN 1.342 nan 8.380 nan 0.000 0.483 96 A N 2.825 125.795 122.820 0.249 0.000 2.604 96 A HA 0.394 4.714 4.320 0.000 0.000 0.295 96 A C -0.244 177.263 177.584 -0.129 0.000 1.067 96 A CA -0.520 51.532 52.037 0.025 0.000 0.683 96 A CB 1.314 20.271 19.000 -0.071 0.000 1.281 96 A HN 0.617 nan 8.150 nan 0.000 0.407 97 K N 0.026 120.318 120.400 -0.179 0.000 2.426 97 K HA 0.415 4.735 4.320 0.000 0.000 0.193 97 K C 0.729 177.119 176.600 -0.350 0.000 1.028 97 K CA 1.092 57.261 56.287 -0.197 0.000 1.047 97 K CB 0.604 33.032 32.500 -0.120 0.000 0.821 97 K HN 1.128 nan 8.250 nan 0.000 0.513 98 G N -0.713 107.728 108.800 -0.599 0.000 2.441 98 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 98 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 98 G C -1.840 172.479 174.900 -0.968 0.000 1.393 98 G CA -1.001 43.637 45.100 -0.771 0.000 0.796 98 G HN -0.001 nan 8.290 nan 0.000 0.494 99 F N -0.134 119.816 119.950 -0.000 0.000 2.562 99 F HA 0.591 5.118 4.527 0.000 0.000 0.319 99 F C 0.002 175.878 175.800 0.128 0.000 1.154 99 F CA -1.027 56.982 58.000 0.016 0.000 0.931 99 F CB 2.615 41.591 39.000 -0.039 0.000 1.198 99 F HN 0.278 nan 8.300 nan 0.000 0.444 100 V N 2.280 122.338 119.914 0.239 0.000 2.435 100 V HA 0.235 4.355 4.120 0.000 0.000 0.290 100 V C -0.072 176.166 176.094 0.240 0.000 1.030 100 V CA -0.953 61.473 62.300 0.211 0.000 0.881 100 V CB 1.670 33.560 31.823 0.113 0.000 0.983 100 V HN 1.006 nan 8.190 nan 0.000 0.445 101 C N 4.664 124.142 119.300 0.296 0.000 2.632 101 C HA 0.206 4.667 4.460 0.000 0.000 0.415 101 C C 2.046 177.155 174.990 0.199 0.000 1.332 101 C CA 0.285 59.461 59.018 0.264 0.000 1.874 101 C CB 0.180 28.117 27.740 0.329 0.000 2.596 101 C HN 1.106 nan 8.230 nan 0.000 0.590 102 S N 4.079 119.869 115.700 0.150 0.000 2.603 102 S HA -0.093 4.377 4.470 0.000 0.000 0.229 102 S C 1.239 175.904 174.600 0.108 0.000 0.972 102 S CA 0.660 58.923 58.200 0.104 0.000 0.935 102 S CB -0.382 62.851 63.200 0.055 0.000 0.769 102 S HN 0.952 nan 8.310 nan 0.000 0.536 103 Y N 1.480 121.757 120.300 -0.038 0.000 2.186 103 Y HA 0.057 4.607 4.550 0.000 0.000 0.286 103 Y C 1.796 177.474 175.900 -0.369 0.000 1.109 103 Y CA 0.920 58.884 58.100 -0.227 0.000 1.099 103 Y CB 0.309 38.642 38.460 -0.210 0.000 1.030 103 Y HN 0.397 nan 8.280 nan 0.000 0.495 104 H N -1.263 117.935 119.070 0.214 0.000 2.784 104 H HA 0.309 4.866 4.556 0.000 0.000 0.273 104 H C 0.973 176.419 175.328 0.197 0.000 1.112 104 H CA 0.415 56.539 56.048 0.126 0.000 1.162 104 H CB 1.053 30.791 29.762 -0.040 0.000 1.586 104 H HN 0.542 nan 8.280 nan 0.000 0.548 105 G N 0.053 109.023 108.800 0.282 0.000 2.143 105 G HA2 -0.273 3.687 3.960 0.000 0.000 0.249 105 G HA3 -0.273 3.687 3.960 0.000 0.000 0.249 105 G C -0.364 174.707 174.900 0.284 0.000 0.981 105 G CA -0.305 44.938 45.100 0.238 0.000 0.665 105 G HN 0.191 nan 8.290 nan 0.000 0.528 106 W N 0.613 121.922 121.300 0.015 0.000 2.257 106 W HA 0.494 5.154 4.660 0.000 0.000 0.337 106 W C 0.915 177.314 176.519 -0.200 0.000 1.321 106 W CA 0.452 57.704 57.345 -0.155 0.000 1.267 106 W CB 0.476 29.831 29.460 -0.175 0.000 1.187 106 W HN 0.610 nan 8.180 nan 0.000 0.565 107 G N 3.412 112.083 108.800 -0.215 0.000 2.487 107 G HA2 0.653 4.613 3.960 0.000 0.000 0.314 107 G HA3 0.653 4.613 3.960 0.000 0.000 0.314 107 G C -1.789 172.876 174.900 -0.392 0.000 1.267 107 G CA -0.657 44.336 45.100 -0.179 0.000 0.937 107 G HN 0.214 nan 8.290 nan 0.000 0.481 108 F N 1.273 121.242 119.950 0.033 0.000 2.450 108 F HA 0.608 5.136 4.527 0.000 0.000 0.332 108 F C 1.092 176.849 175.800 -0.072 0.000 1.093 108 F CA -0.524 57.476 58.000 -0.001 0.000 1.003 108 F CB 2.159 41.198 39.000 0.064 0.000 1.151 108 F HN 0.605 nan 8.300 nan 0.000 0.474 109 G N 0.091 108.917 108.800 0.043 0.000 2.599 109 G HA2 0.291 4.251 3.960 0.000 0.000 0.264 109 G HA3 0.291 4.251 3.960 0.000 0.000 0.264 109 G C 0.780 175.640 174.900 -0.068 0.000 1.200 109 G CA -0.108 44.951 45.100 -0.068 0.000 0.896 109 G HN 0.774 nan 8.290 nan 0.000 0.536 110 S N -0.206 115.414 115.700 -0.133 0.000 2.469 110 S HA -0.174 4.296 4.470 0.000 0.000 0.238 110 S C 1.568 176.254 174.600 0.143 0.000 0.998 110 S CA 1.297 59.511 58.200 0.023 0.000 0.957 110 S CB -0.283 62.910 63.200 -0.012 0.000 0.764 110 S HN 0.707 nan 8.310 nan 0.000 0.514 111 N N 0.905 119.632 118.700 0.044 0.000 2.314 111 N HA 0.273 5.014 4.740 0.000 0.000 0.200 111 N C 1.213 176.619 175.510 -0.174 0.000 1.135 111 N CA 0.497 53.607 53.050 0.101 0.000 0.835 111 N CB -0.392 38.149 38.487 0.090 0.000 0.989 111 N HN 0.540 nan 8.380 nan 0.000 0.478 112 G N -0.410 108.026 108.800 -0.607 0.000 2.234 112 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 112 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 112 G C -0.309 174.471 174.900 -0.200 0.000 0.987 112 G CA 0.194 44.715 45.100 -0.965 0.000 0.625 112 G HN 0.510 nan 8.290 nan 0.000 0.532 113 E N -0.012 120.153 120.200 -0.057 0.000 2.373 113 E HA 0.416 4.766 4.350 0.000 0.000 0.267 113 E C 0.150 176.782 176.600 0.054 0.000 1.032 113 E CA -0.764 55.648 56.400 0.019 0.000 0.889 113 E CB 1.248 30.936 29.700 -0.019 0.000 0.984 113 E HN 0.216 nan 8.360 nan 0.000 0.425 114 L N 3.598 124.821 121.223 0.001 0.000 2.485 114 L HA -0.018 4.322 4.340 0.000 0.000 0.279 114 L C 0.569 177.254 176.870 -0.310 0.000 1.124 114 L CA 0.963 55.626 54.840 -0.296 0.000 0.888 114 L CB 0.178 42.038 42.059 -0.331 0.000 1.217 114 L HN 0.558 nan 8.230 nan 0.000 0.464 115 Q N 2.143 121.748 119.800 -0.325 0.000 2.349 115 Q HA 0.190 4.530 4.340 0.000 0.000 0.209 115 Q C -0.037 175.792 176.000 -0.284 0.000 0.920 115 Q CA 0.679 56.336 55.803 -0.244 0.000 0.901 115 Q CB 0.437 29.068 28.738 -0.178 0.000 1.021 115 Q HN 0.808 nan 8.270 nan 0.000 0.519 116 S N -0.958 114.522 115.700 -0.367 0.000 2.541 116 S HA 0.632 5.102 4.470 0.000 0.000 0.271 116 S C -0.969 173.344 174.600 -0.479 0.000 1.133 116 S CA -0.866 57.123 58.200 -0.352 0.000 0.876 116 S CB 2.238 65.289 63.200 -0.248 0.000 1.105 116 S HN -0.088 nan 8.310 nan 0.000 0.470 117 V N 2.625 122.256 119.914 -0.472 0.000 2.577 117 V HA 0.522 4.642 4.120 0.000 0.000 0.303 117 V C -2.612 173.329 176.094 -0.254 0.000 1.042 117 V CA -1.943 60.022 62.300 -0.558 0.000 0.872 117 V CB 1.890 33.198 31.823 -0.858 0.000 0.998 117 V HN 0.845 nan 8.190 nan 0.000 0.423 118 P HA 0.240 nan 4.420 nan 0.000 0.264 118 P C -0.021 177.253 177.300 -0.045 0.000 1.193 118 P CA 0.309 63.282 63.100 -0.213 0.000 0.763 118 P CB -0.124 31.522 31.700 -0.091 0.000 0.810 119 F N -0.141 119.817 119.950 0.014 0.000 3.093 119 F HA -0.270 4.258 4.527 0.000 0.000 0.287 119 F C 1.716 177.537 175.800 0.035 0.000 0.882 119 F CA 0.712 58.722 58.000 0.017 0.000 1.063 119 F CB -1.816 37.197 39.000 0.022 0.000 1.097 119 F HN 0.407 nan 8.300 nan 0.000 0.604 120 E N 1.060 121.329 120.200 0.114 0.000 2.070 120 E HA -0.334 4.016 4.350 0.000 0.000 0.197 120 E C 2.220 178.900 176.600 0.133 0.000 1.004 120 E CA 2.001 58.477 56.400 0.128 0.000 0.805 120 E CB 0.024 29.689 29.700 -0.058 0.000 0.744 120 E HN 0.441 nan 8.360 nan 0.000 0.451 121 K N 0.993 121.439 120.400 0.077 0.000 2.026 121 K HA -0.169 4.151 4.320 0.000 0.000 0.208 121 K C 1.724 178.362 176.600 0.063 0.000 1.048 121 K CA 2.143 58.465 56.287 0.057 0.000 0.929 121 K CB -0.207 32.315 32.500 0.038 0.000 0.713 121 K HN 0.153 nan 8.250 nan 0.000 0.439 122 D N -0.254 120.196 120.400 0.083 0.000 2.219 122 D HA -0.076 4.564 4.640 0.000 0.000 0.205 122 D C 1.798 178.100 176.300 0.004 0.000 0.970 122 D CA 1.053 55.079 54.000 0.042 0.000 0.851 122 D CB 0.251 41.075 40.800 0.041 0.000 0.943 122 D HN 0.249 nan 8.370 nan 0.000 0.488 123 L N -1.291 119.940 121.223 0.014 0.000 2.265 123 L HA -0.003 4.337 4.340 0.000 0.000 0.195 123 L C 1.924 178.667 176.870 -0.212 0.000 1.083 123 L CA 0.378 55.141 54.840 -0.128 0.000 0.798 123 L CB -0.215 41.740 42.059 -0.173 0.000 0.989 123 L HN -0.057 nan 8.230 nan 0.000 0.472 124 Y N 0.025 120.325 120.300 0.000 0.000 2.510 124 Y HA 0.247 4.798 4.550 0.000 0.000 0.273 124 Y C 1.834 177.722 175.900 -0.020 0.000 1.119 124 Y CA 0.427 58.518 58.100 -0.015 0.000 1.286 124 Y CB -0.066 38.367 38.460 -0.045 0.000 1.061 124 Y HN 0.281 nan 8.280 nan 0.000 0.542 125 G N 0.925 109.793 108.800 0.113 0.000 2.591 125 G HA2 -0.345 3.615 3.960 0.000 0.000 0.298 125 G HA3 -0.345 3.615 3.960 0.000 0.000 0.298 125 G C 0.773 175.703 174.900 0.051 0.000 1.195 125 G CA 0.675 45.812 45.100 0.061 0.000 0.989 125 G HN 0.300 nan 8.290 nan 0.000 0.551 126 E N 0.988 121.207 120.200 0.031 0.000 2.444 126 E HA 0.245 4.595 4.350 0.000 0.000 0.191 126 E C 2.265 178.871 176.600 0.010 0.000 1.041 126 E CA 0.777 57.182 56.400 0.007 0.000 0.883 126 E CB 0.389 30.088 29.700 -0.001 0.000 1.024 126 E HN 0.356 nan 8.360 nan 0.000 0.470 127 S N 0.597 116.325 115.700 0.046 0.000 2.470 127 S HA -0.010 4.460 4.470 0.000 0.000 0.225 127 S C 0.868 175.482 174.600 0.024 0.000 1.006 127 S CA -0.108 58.125 58.200 0.054 0.000 0.934 127 S CB 0.167 63.431 63.200 0.107 0.000 0.778 127 S HN 0.137 nan 8.310 nan 0.000 0.517 128 L N 3.665 124.865 121.223 -0.039 0.000 2.281 128 L HA 0.334 4.674 4.340 0.000 0.000 0.285 128 L C -0.769 176.002 176.870 -0.166 0.000 1.074 128 L CA -0.226 54.504 54.840 -0.183 0.000 0.817 128 L CB 0.324 42.059 42.059 -0.539 0.000 1.168 128 L HN -0.067 nan 8.230 nan 0.000 0.434 129 N N 5.394 124.027 118.700 -0.113 0.000 2.807 129 N HA 0.101 4.841 4.740 0.000 0.000 0.259 129 N C 0.647 176.091 175.510 -0.109 0.000 1.149 129 N CA -0.031 52.968 53.050 -0.085 0.000 1.042 129 N CB 0.507 38.973 38.487 -0.035 0.000 1.367 129 N HN 0.591 nan 8.380 nan 0.000 0.516 130 K N 0.762 121.062 120.400 -0.167 0.000 2.209 130 K HA -0.106 4.214 4.320 0.000 0.000 0.204 130 K C 1.304 177.843 176.600 -0.100 0.000 1.048 130 K CA 0.998 57.167 56.287 -0.196 0.000 0.940 130 K CB 0.225 32.562 32.500 -0.272 0.000 0.729 130 K HN 0.118 nan 8.250 nan 0.000 0.451 131 K N 0.346 120.704 120.400 -0.070 0.000 2.211 131 K HA -0.105 4.215 4.320 0.000 0.000 0.204 131 K C 1.458 178.058 176.600 0.001 0.000 1.047 131 K CA 1.066 57.335 56.287 -0.030 0.000 0.935 131 K CB 0.003 32.488 32.500 -0.025 0.000 0.728 131 K HN 0.156 nan 8.250 nan 0.000 0.452 132 C N -0.196 119.106 119.300 0.003 0.000 2.754 132 C HA 0.282 4.743 4.460 0.000 0.000 0.276 132 C C 0.878 175.905 174.990 0.063 0.000 1.264 132 C CA -0.365 58.672 59.018 0.031 0.000 1.700 132 C CB -0.646 27.108 27.740 0.025 0.000 1.885 132 C HN 0.313 nan 8.230 nan 0.000 0.607 133 L N 0.638 121.903 121.223 0.070 0.000 3.110 133 L HA 0.300 4.640 4.340 0.000 0.000 0.266 133 L C 1.300 178.318 176.870 0.246 0.000 1.257 133 L CA -0.109 54.825 54.840 0.158 0.000 1.038 133 L CB -0.155 41.990 42.059 0.144 0.000 1.395 133 L HN 0.355 nan 8.230 nan 0.000 0.566 134 G N 0.394 109.297 108.800 0.172 0.000 2.569 134 G HA2 0.384 4.344 3.960 0.000 0.000 0.249 134 G HA3 0.384 4.344 3.960 0.000 0.000 0.249 134 G C 0.106 175.090 174.900 0.140 0.000 1.216 134 G CA -0.514 44.696 45.100 0.184 0.000 0.845 134 G HN 0.050 nan 8.290 nan 0.000 0.568 135 L N 0.073 121.297 121.223 0.000 0.000 2.506 135 L HA 0.096 4.436 4.340 0.000 0.000 0.281 135 L C 1.197 178.146 176.870 0.133 0.000 1.228 135 L CA -0.070 54.713 54.840 -0.095 0.000 0.850 135 L CB 0.418 42.289 42.059 -0.313 0.000 1.110 135 L HN 0.505 nan 8.230 nan 0.000 0.496 136 K N 3.131 123.598 120.400 0.111 0.000 2.402 136 K HA 0.039 4.360 4.320 0.000 0.000 0.285 136 K C -0.149 176.586 176.600 0.225 0.000 1.054 136 K CA -0.116 56.253 56.287 0.137 0.000 1.001 136 K CB 0.441 32.976 32.500 0.059 0.000 0.946 136 K HN 0.512 nan 8.250 nan 0.000 0.473 137 E N 3.543 123.873 120.200 0.216 0.000 2.249 137 E HA 0.118 4.468 4.350 0.000 0.000 0.280 137 E C -0.869 175.738 176.600 0.013 0.000 1.016 137 E CA -0.878 55.578 56.400 0.094 0.000 0.830 137 E CB 1.168 30.920 29.700 0.088 0.000 1.081 137 E HN 0.362 nan 8.360 nan 0.000 0.395 138 V N 4.718 124.561 119.914 -0.119 0.000 2.485 138 V HA -0.033 4.087 4.120 0.000 0.000 0.287 138 V C 1.308 177.311 176.094 -0.152 0.000 1.022 138 V CA 0.819 63.039 62.300 -0.133 0.000 1.067 138 V CB 0.520 32.135 31.823 -0.347 0.000 0.967 138 V HN 0.943 nan 8.190 nan 0.000 0.479 139 A N 6.283 129.051 122.820 -0.087 0.000 1.940 139 A HA -0.056 4.264 4.320 0.000 0.000 0.219 139 A C 1.146 178.650 177.584 -0.133 0.000 1.176 139 A CA 1.278 53.261 52.037 -0.089 0.000 0.631 139 A CB -0.024 18.935 19.000 -0.069 0.000 0.814 139 A HN 0.682 nan 8.150 nan 0.000 0.446 140 R N -1.189 119.182 120.500 -0.214 0.000 2.575 140 R HA 0.599 4.939 4.340 0.000 0.000 0.293 140 R C -1.891 174.361 176.300 -0.081 0.000 0.983 140 R CA -0.387 55.613 56.100 -0.167 0.000 0.887 140 R CB 1.751 31.831 30.300 -0.367 0.000 1.184 140 R HN 0.008 nan 8.270 nan 0.000 0.445 141 V N 2.651 122.612 119.914 0.079 0.000 2.567 141 V HA 0.422 4.543 4.120 0.000 0.000 0.298 141 V C -0.387 175.796 176.094 0.148 0.000 1.047 141 V CA -0.712 61.659 62.300 0.119 0.000 0.880 141 V CB 2.261 34.062 31.823 -0.036 0.000 1.009 141 V HN 0.694 nan 8.190 nan 0.000 0.429 142 E N 1.586 121.889 120.200 0.171 0.000 2.393 142 E HA 0.675 5.025 4.350 0.000 0.000 0.273 142 E C -1.116 175.483 176.600 -0.003 0.000 0.918 142 E CA -0.683 55.714 56.400 -0.006 0.000 0.773 142 E CB 2.603 32.181 29.700 -0.204 0.000 1.275 142 E HN 0.578 nan 8.360 nan 0.000 0.451 143 S N 1.095 116.782 115.700 -0.021 0.000 2.503 143 S HA 0.547 5.017 4.470 0.000 0.000 0.301 143 S C -1.559 173.083 174.600 0.069 0.000 1.087 143 S CA -0.571 57.657 58.200 0.047 0.000 1.042 143 S CB 0.523 63.705 63.200 -0.030 0.000 1.043 143 S HN 0.461 nan 8.310 nan 0.000 0.489 144 F N 5.971 125.954 119.950 0.055 0.000 2.359 144 F HA 0.420 4.947 4.527 0.000 0.000 0.369 144 F C 0.386 176.313 175.800 0.212 0.000 1.084 144 F CA -0.438 57.551 58.000 -0.018 0.000 1.096 144 F CB -0.147 38.872 39.000 0.033 0.000 1.335 144 F HN 0.896 nan 8.300 nan 0.000 0.457 145 H N 3.672 122.676 119.070 -0.111 0.000 2.713 145 H HA -0.198 4.358 4.556 0.000 0.000 0.311 145 H C 1.446 176.846 175.328 0.120 0.000 1.175 145 H CA 1.083 57.104 56.048 -0.044 0.000 1.143 145 H CB -1.353 28.314 29.762 -0.158 0.000 1.434 145 H HN 1.123 nan 8.280 nan 0.000 0.418 146 G N -1.159 107.640 108.800 -0.001 0.000 2.234 146 G HA2 -0.282 3.679 3.960 0.000 0.000 0.235 146 G HA3 -0.282 3.679 3.960 0.000 0.000 0.235 146 G C 0.048 174.533 174.900 -0.692 0.000 0.997 146 G CA 0.058 44.902 45.100 -0.427 0.000 0.623 146 G HN 0.303 nan 8.290 nan 0.000 0.514 147 F N 2.325 122.258 119.950 -0.028 0.000 2.421 147 F HA 0.573 5.100 4.527 0.000 0.000 0.358 147 F C 0.666 176.592 175.800 0.211 0.000 1.115 147 F CA -0.920 57.236 58.000 0.261 0.000 1.160 147 F CB 0.861 40.278 39.000 0.696 0.000 1.123 147 F HN -0.110 nan 8.300 nan 0.000 0.508 148 I N 5.145 125.729 120.570 0.024 0.000 2.321 148 I HA 0.238 4.408 4.170 0.000 0.000 0.291 148 I C -0.521 175.431 176.117 -0.274 0.000 0.998 148 I CA -1.096 60.151 61.300 -0.087 0.000 1.227 148 I CB 0.297 38.173 38.000 -0.206 0.000 1.368 148 I HN 0.446 nan 8.210 nan 0.000 0.466 149 Y N 3.439 123.745 120.300 0.009 0.000 2.509 149 Y HA 0.749 5.299 4.550 0.000 0.000 0.341 149 Y C 0.800 176.815 175.900 0.192 0.000 1.038 149 Y CA -0.717 57.441 58.100 0.096 0.000 1.089 149 Y CB 2.241 40.800 38.460 0.165 0.000 1.241 149 Y HN 0.634 nan 8.280 nan 0.000 0.468 150 G N -0.224 108.723 108.800 0.246 0.000 2.533 150 G HA2 0.559 4.519 3.960 0.000 0.000 0.304 150 G HA3 0.559 4.519 3.960 0.000 0.000 0.304 150 G C -1.936 172.780 174.900 -0.308 0.000 1.263 150 G CA -0.766 44.316 45.100 -0.030 0.000 0.964 150 G HN 0.795 nan 8.290 nan 0.000 0.479 151 C N 1.317 120.213 119.300 -0.673 0.000 2.642 151 C HA 0.535 4.995 4.460 0.000 0.000 0.344 151 C C 0.718 175.358 174.990 -0.584 0.000 1.110 151 C CA -0.833 57.688 59.018 -0.828 0.000 1.298 151 C CB -0.276 26.552 27.740 -1.518 0.000 1.827 151 C HN 0.750 nan 8.230 nan 0.000 0.467 152 F N 1.361 121.134 119.950 -0.295 0.000 2.558 152 F HA 0.102 4.629 4.527 0.000 0.000 0.298 152 F C 1.430 177.120 175.800 -0.183 0.000 1.119 152 F CA 0.620 58.498 58.000 -0.204 0.000 1.451 152 F CB 0.170 39.080 39.000 -0.149 0.000 1.091 152 F HN 0.567 nan 8.300 nan 0.000 0.563 153 D N 0.511 120.879 120.400 -0.054 0.000 2.396 153 D HA 0.030 4.670 4.640 0.000 0.000 0.225 153 D C 1.133 177.372 176.300 -0.102 0.000 1.121 153 D CA -0.068 53.921 54.000 -0.018 0.000 0.853 153 D CB 1.261 42.117 40.800 0.093 0.000 1.043 153 D HN -0.027 nan 8.370 nan 0.000 0.500 154 Q N 2.954 122.716 119.800 -0.062 0.000 2.248 154 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 154 Q C 0.915 176.863 176.000 -0.088 0.000 0.984 154 Q CA 1.677 57.433 55.803 -0.079 0.000 0.875 154 Q CB 0.115 28.834 28.738 -0.033 0.000 0.910 154 Q HN 0.609 nan 8.270 nan 0.000 0.433 155 E N -0.548 119.628 120.200 -0.040 0.000 2.481 155 E HA 0.162 4.512 4.350 0.000 0.000 0.195 155 E C 0.077 176.484 176.600 -0.321 0.000 1.047 155 E CA 0.104 56.474 56.400 -0.048 0.000 0.867 155 E CB 0.067 29.841 29.700 0.123 0.000 0.858 155 E HN 0.393 nan 8.360 nan 0.000 0.513 156 A N 2.919 125.435 122.820 -0.506 0.000 2.466 156 A HA 0.161 4.481 4.320 0.000 0.000 0.238 156 A C -2.179 174.980 177.584 -0.708 0.000 1.074 156 A CA -1.018 50.375 52.037 -1.072 0.000 0.774 156 A CB -0.190 18.343 19.000 -0.778 0.000 1.015 156 A HN -0.099 nan 8.150 nan 0.000 0.498 157 P HA 0.256 nan 4.420 nan 0.000 0.270 157 P C -2.507 174.740 177.300 -0.088 0.000 1.223 157 P CA -1.021 61.836 63.100 -0.406 0.000 0.785 157 P CB -0.426 30.942 31.700 -0.555 0.000 0.923 158 P HA -0.050 nan 4.420 nan 0.000 0.266 158 P C 0.926 178.053 177.300 -0.288 0.000 1.193 158 P CA -0.086 62.973 63.100 -0.067 0.000 0.770 158 P CB 0.277 31.924 31.700 -0.089 0.000 0.836 159 L N 3.268 124.063 121.223 -0.714 0.000 2.042 159 L HA -0.191 4.150 4.340 0.000 0.000 0.210 159 L C 2.069 178.596 176.870 -0.573 0.000 1.076 159 L CA 2.137 56.255 54.840 -1.204 0.000 0.749 159 L CB -1.111 40.060 42.059 -1.480 0.000 0.893 159 L HN 0.303 nan 8.230 nan 0.000 0.432 160 M N -0.357 119.038 119.600 -0.340 0.000 2.108 160 M HA -0.208 4.272 4.480 0.000 0.000 0.261 160 M C 1.782 178.005 176.300 -0.127 0.000 1.066 160 M CA 1.867 57.064 55.300 -0.172 0.000 1.107 160 M CB -0.694 31.874 32.600 -0.054 0.000 1.356 160 M HN 0.328 nan 8.290 nan 0.000 0.406 161 D N -1.515 118.813 120.400 -0.120 0.000 2.144 161 D HA -0.187 4.453 4.640 0.000 0.000 0.200 161 D C 1.884 178.118 176.300 -0.111 0.000 0.978 161 D CA 1.259 55.221 54.000 -0.063 0.000 0.833 161 D CB -0.552 40.212 40.800 -0.060 0.000 0.961 161 D HN 0.534 nan 8.370 nan 0.000 0.470 162 Y N 1.583 121.625 120.300 -0.430 0.000 2.224 162 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 162 Y C 2.148 177.907 175.900 -0.236 0.000 1.146 162 Y CA 1.141 58.915 58.100 -0.544 0.000 1.182 162 Y CB -0.277 37.901 38.460 -0.469 0.000 0.983 162 Y HN -0.104 nan 8.280 nan 0.000 0.524 163 L N -0.259 120.868 121.223 -0.160 0.000 2.275 163 L HA -0.019 4.321 4.340 0.000 0.000 0.215 163 L C 2.022 178.836 176.870 -0.094 0.000 1.119 163 L CA 0.630 55.340 54.840 -0.217 0.000 0.790 163 L CB -1.349 40.483 42.059 -0.379 0.000 0.919 163 L HN 0.547 nan 8.230 nan 0.000 0.443 164 G N 0.669 109.465 108.800 -0.006 0.000 2.614 164 G HA2 -0.396 3.564 3.960 0.000 0.000 0.303 164 G HA3 -0.396 3.564 3.960 0.000 0.000 0.303 164 G C 0.535 175.507 174.900 0.120 0.000 1.270 164 G CA 0.501 45.650 45.100 0.081 0.000 0.988 164 G HN 0.304 nan 8.290 nan 0.000 0.551 165 D N 1.121 121.621 120.400 0.166 0.000 2.310 165 D HA 0.113 4.754 4.640 0.000 0.000 0.212 165 D C 2.663 179.184 176.300 0.369 0.000 0.965 165 D CA 1.367 55.525 54.000 0.264 0.000 0.879 165 D CB -0.434 40.552 40.800 0.311 0.000 0.921 165 D HN 0.672 nan 8.370 nan 0.000 0.510 166 A N 1.238 124.194 122.820 0.227 0.000 1.972 166 A HA -0.036 4.284 4.320 0.000 0.000 0.219 166 A C 2.361 180.094 177.584 0.249 0.000 1.169 166 A CA 1.604 53.775 52.037 0.224 0.000 0.635 166 A CB -0.382 18.631 19.000 0.020 0.000 0.810 166 A HN 0.225 nan 8.150 nan 0.000 0.446 167 A N -1.318 121.590 122.820 0.145 0.000 1.940 167 A HA -0.207 4.114 4.320 0.000 0.000 0.219 167 A C 1.954 179.720 177.584 0.303 0.000 1.176 167 A CA 1.549 53.662 52.037 0.126 0.000 0.631 167 A CB -0.923 18.145 19.000 0.113 0.000 0.814 167 A HN 0.870 nan 8.150 nan 0.000 0.446 168 W N -0.412 120.976 121.300 0.147 0.000 2.342 168 W HA -0.235 4.425 4.660 0.000 0.000 0.297 168 W C 1.777 178.305 176.519 0.015 0.000 1.213 168 W CA 2.071 59.447 57.345 0.052 0.000 1.251 168 W CB -0.328 29.087 29.460 -0.076 0.000 1.136 168 W HN 0.457 nan 8.180 nan 0.000 0.526 169 Y N -0.265 120.234 120.300 0.332 0.000 2.314 169 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 169 Y C 2.316 178.259 175.900 0.072 0.000 1.129 169 Y CA 1.419 59.620 58.100 0.168 0.000 1.201 169 Y CB -0.867 37.738 38.460 0.241 0.000 0.999 169 Y HN -0.111 nan 8.280 nan 0.000 0.541 170 L N -0.463 120.898 121.223 0.231 0.000 2.240 170 L HA -0.114 4.226 4.340 0.000 0.000 0.211 170 L C 2.064 179.085 176.870 0.250 0.000 1.106 170 L CA 1.006 55.945 54.840 0.164 0.000 0.793 170 L CB -0.400 41.588 42.059 -0.118 0.000 0.927 170 L HN 0.241 nan 8.230 nan 0.000 0.446 171 E N 0.246 120.552 120.200 0.175 0.000 2.118 171 E HA -0.202 4.148 4.350 0.000 0.000 0.195 171 E C -0.594 176.049 176.600 0.073 0.000 0.992 171 E CA 1.156 57.590 56.400 0.056 0.000 0.804 171 E CB -0.790 28.927 29.700 0.028 0.000 0.741 171 E HN 0.431 nan 8.360 nan 0.000 0.458 172 P HA -0.203 nan 4.420 nan 0.000 0.215 172 P C 1.419 178.902 177.300 0.306 0.000 1.157 172 P CA 1.285 64.534 63.100 0.250 0.000 0.874 172 P CB 0.029 31.839 31.700 0.183 0.000 0.790 173 M N -2.246 117.580 119.600 0.377 0.000 2.193 173 M HA 0.022 4.503 4.480 0.000 0.000 0.265 173 M C 1.605 178.043 176.300 0.229 0.000 1.071 173 M CA 1.833 57.374 55.300 0.403 0.000 1.140 173 M CB -1.068 31.744 32.600 0.352 0.000 1.369 173 M HN -0.249 nan 8.290 nan 0.000 0.423 174 F N -0.208 119.748 119.950 0.009 0.000 2.293 174 F HA 0.098 4.625 4.527 0.000 0.000 0.297 174 F C 2.418 177.999 175.800 -0.365 0.000 1.089 174 F CA 1.265 59.210 58.000 -0.091 0.000 1.377 174 F CB -0.353 38.593 39.000 -0.089 0.000 1.051 174 F HN 0.197 nan 8.300 nan 0.000 0.511 175 K N -1.360 118.790 120.400 -0.416 0.000 2.313 175 K HA 0.022 4.342 4.320 0.000 0.000 0.215 175 K C 1.910 178.251 176.600 -0.432 0.000 1.109 175 K CA 0.228 56.072 56.287 -0.739 0.000 0.895 175 K CB -0.177 31.607 32.500 -1.192 0.000 1.234 175 K HN 0.052 nan 8.250 nan 0.000 0.463 176 H N 0.803 119.784 119.070 -0.149 0.000 2.524 176 H HA -0.001 4.556 4.556 0.000 0.000 0.282 176 H C 1.971 177.203 175.328 -0.160 0.000 1.016 176 H CA 1.344 57.311 56.048 -0.136 0.000 1.270 176 H CB 0.188 29.871 29.762 -0.133 0.000 1.394 176 H HN 0.321 nan 8.280 nan 0.000 0.568 177 S N -0.530 115.144 115.700 -0.044 0.000 2.547 177 S HA 0.033 4.504 4.470 0.000 0.000 0.235 177 S C 1.904 176.483 174.600 -0.035 0.000 0.980 177 S CA 0.838 58.987 58.200 -0.085 0.000 0.941 177 S CB -0.102 63.164 63.200 0.111 0.000 0.763 177 S HN 0.603 nan 8.310 nan 0.000 0.532 178 G N -0.193 108.585 108.800 -0.037 0.000 2.195 178 G HA2 0.276 4.236 3.960 0.000 0.000 0.224 178 G HA3 0.276 4.236 3.960 0.000 0.000 0.224 178 G C 0.858 175.756 174.900 -0.004 0.000 0.990 178 G CA -0.055 45.034 45.100 -0.017 0.000 0.639 178 G HN 1.986 nan 8.290 nan 0.000 0.514 179 G N -1.195 107.604 108.800 -0.002 0.000 2.587 179 G HA2 0.327 4.288 3.960 0.000 0.000 0.686 179 G HA3 0.327 4.288 3.960 0.000 0.000 0.686 179 G C -0.546 174.367 174.900 0.022 0.000 1.236 179 G CA -0.283 44.828 45.100 0.019 0.000 0.820 179 G HN 1.169 nan 8.290 nan 0.000 0.645 180 L N 0.140 121.380 121.223 0.027 0.000 2.322 180 L HA 0.797 5.137 4.340 0.000 0.000 0.269 180 L C 0.469 177.221 176.870 -0.198 0.000 1.012 180 L CA -0.977 53.827 54.840 -0.060 0.000 0.815 180 L CB 2.024 44.037 42.059 -0.077 0.000 1.295 180 L HN 0.702 nan 8.230 nan 0.000 0.438 181 E N 0.940 120.934 120.200 -0.344 0.000 2.256 181 E HA 0.490 4.840 4.350 0.000 0.000 0.267 181 E C -1.482 174.705 176.600 -0.689 0.000 0.892 181 E CA -0.911 55.133 56.400 -0.593 0.000 0.775 181 E CB 2.970 32.496 29.700 -0.290 0.000 1.207 181 E HN 0.188 nan 8.360 nan 0.000 0.420 182 L N 2.698 123.362 121.223 -0.932 0.000 2.275 182 L HA 0.278 4.619 4.340 0.000 0.000 0.288 182 L C -1.147 175.571 176.870 -0.252 0.000 1.046 182 L CA -0.538 53.961 54.840 -0.569 0.000 0.805 182 L CB 1.467 43.118 42.059 -0.679 0.000 1.193 182 L HN 0.306 nan 8.230 nan 0.000 0.426 183 V N 5.473 125.326 119.914 -0.102 0.000 2.364 183 V HA 0.660 4.780 4.120 0.000 0.000 0.272 183 V C 0.790 176.945 176.094 0.102 0.000 1.036 183 V CA -0.193 62.095 62.300 -0.021 0.000 0.880 183 V CB 0.568 32.374 31.823 -0.029 0.000 0.991 183 V HN 0.897 nan 8.190 nan 0.000 0.460 184 G N 5.433 114.291 108.800 0.097 0.000 2.705 184 G HA2 0.780 4.740 3.960 0.000 0.000 0.299 184 G HA3 0.780 4.740 3.960 0.000 0.000 0.299 184 G C -2.400 172.502 174.900 0.004 0.000 1.315 184 G CA -1.084 44.085 45.100 0.115 0.000 1.045 184 G HN 0.612 nan 8.290 nan 0.000 0.517 185 P HA 0.394 nan 4.420 nan 0.000 0.276 185 P C -2.632 174.527 177.300 -0.235 0.000 1.252 185 P CA -1.153 61.882 63.100 -0.108 0.000 0.802 185 P CB 0.962 32.580 31.700 -0.136 0.000 1.035 186 P HA 0.162 nan 4.420 nan 0.000 0.277 186 P C 0.254 177.301 177.300 -0.422 0.000 1.240 186 P CA 0.006 62.688 63.100 -0.697 0.000 0.798 186 P CB 0.474 31.424 31.700 -1.249 0.000 0.979 187 G N 2.016 110.650 108.800 -0.276 0.000 2.544 187 G HA2 0.294 4.254 3.960 0.000 0.000 0.242 187 G HA3 0.294 4.254 3.960 0.000 0.000 0.242 187 G C -0.571 174.194 174.900 -0.226 0.000 1.247 187 G CA -0.432 44.557 45.100 -0.185 0.000 0.840 187 G HN 0.432 nan 8.290 nan 0.000 0.578 188 K N 0.247 120.539 120.400 -0.181 0.000 2.541 188 K HA 0.493 4.814 4.320 0.000 0.000 0.250 188 K C -0.878 175.716 176.600 -0.011 0.000 0.950 188 K CA -0.704 55.495 56.287 -0.148 0.000 0.805 188 K CB 2.480 34.786 32.500 -0.323 0.000 1.166 188 K HN 0.523 nan 8.250 nan 0.000 0.430 189 V N -0.811 119.152 119.914 0.082 0.000 2.971 189 V HA 0.584 4.704 4.120 0.000 0.000 0.309 189 V C -0.695 175.485 176.094 0.143 0.000 1.130 189 V CA -0.976 61.382 62.300 0.097 0.000 0.964 189 V CB 1.939 33.819 31.823 0.096 0.000 1.029 189 V HN 0.348 nan 8.190 nan 0.000 0.427 190 V N 5.051 125.035 119.914 0.117 0.000 2.439 190 V HA 0.561 4.681 4.120 0.000 0.000 0.282 190 V C 0.237 176.399 176.094 0.113 0.000 1.039 190 V CA -0.238 62.135 62.300 0.123 0.000 0.913 190 V CB 1.154 33.034 31.823 0.094 0.000 0.983 190 V HN 0.951 nan 8.190 nan 0.000 0.460 191 I N 1.606 122.252 120.570 0.127 0.000 2.693 191 I HA 0.653 4.823 4.170 0.000 0.000 0.303 191 I C 0.082 176.247 176.117 0.079 0.000 1.025 191 I CA -0.953 60.409 61.300 0.103 0.000 1.086 191 I CB 1.956 40.029 38.000 0.121 0.000 1.268 191 I HN 0.253 nan 8.210 nan 0.000 0.440 192 K N 4.069 124.501 120.400 0.053 0.000 3.001 192 K HA 0.578 4.898 4.320 0.000 0.000 0.257 192 K C -0.505 176.108 176.600 0.022 0.000 1.290 192 K CA -0.102 56.206 56.287 0.035 0.000 1.252 192 K CB 0.190 32.705 32.500 0.026 0.000 1.656 192 K HN 0.764 nan 8.250 nan 0.000 0.351 193 A N 0.817 123.653 122.820 0.026 0.000 2.469 193 A HA 0.388 4.709 4.320 0.000 0.000 0.299 193 A C -0.265 177.325 177.584 0.011 0.000 1.098 193 A CA -0.809 51.219 52.037 -0.014 0.000 0.737 193 A CB 1.148 20.117 19.000 -0.053 0.000 1.312 193 A HN 0.386 nan 8.150 nan 0.000 0.414 194 N N 1.572 120.244 118.700 -0.045 0.000 2.479 194 N HA -0.010 4.730 4.740 0.000 0.000 0.257 194 N C 1.348 176.833 175.510 -0.041 0.000 1.232 194 N CA 0.012 53.058 53.050 -0.006 0.000 0.920 194 N CB 0.467 38.900 38.487 -0.089 0.000 1.105 194 N HN 0.871 nan 8.380 nan 0.000 0.444 195 W N 4.495 125.866 121.300 0.118 0.000 2.364 195 W HA -0.119 4.542 4.660 0.000 0.000 0.281 195 W C 0.704 177.198 176.519 -0.043 0.000 1.219 195 W CA 0.394 57.798 57.345 0.100 0.000 1.220 195 W CB -0.475 29.148 29.460 0.271 0.000 1.127 195 W HN 0.513 nan 8.180 nan 0.000 0.556 196 K N 0.807 120.726 120.400 -0.802 0.000 2.288 196 K HA 0.019 4.340 4.320 0.000 0.000 0.201 196 K C 2.576 178.878 176.600 -0.497 0.000 1.048 196 K CA 1.129 56.961 56.287 -0.758 0.000 0.956 196 K CB -0.246 31.835 32.500 -0.698 0.000 0.746 196 K HN 0.134 nan 8.250 nan 0.000 0.461 197 A N 2.545 125.040 122.820 -0.542 0.000 1.858 197 A HA -0.086 4.235 4.320 0.000 0.000 0.216 197 A C -0.477 176.815 177.584 -0.486 0.000 1.190 197 A CA 1.116 52.850 52.037 -0.506 0.000 0.617 197 A CB -1.319 17.391 19.000 -0.484 0.000 0.827 197 A HN 0.150 nan 8.150 nan 0.000 0.443 198 P HA -0.038 nan 4.420 nan 0.000 0.220 198 P C 1.563 178.316 177.300 -0.911 0.000 1.152 198 P CA 1.731 64.252 63.100 -0.964 0.000 0.812 198 P CB -0.132 30.376 31.700 -1.986 0.000 0.792 199 A N 1.695 123.989 122.820 -0.875 0.000 1.883 199 A HA -0.224 4.096 4.320 0.000 0.000 0.217 199 A C 2.313 179.532 177.584 -0.608 0.000 1.186 199 A CA 2.097 53.851 52.037 -0.471 0.000 0.624 199 A CB -1.361 17.555 19.000 -0.139 0.000 0.822 199 A HN 0.404 nan 8.150 nan 0.000 0.444 200 E N -0.376 119.358 120.200 -0.778 0.000 2.106 200 E HA -0.207 4.143 4.350 0.000 0.000 0.192 200 E C 1.901 178.077 176.600 -0.706 0.000 0.984 200 E CA 1.086 56.934 56.400 -0.920 0.000 0.806 200 E CB -0.538 28.787 29.700 -0.625 0.000 0.750 200 E HN 0.665 nan 8.360 nan 0.000 0.458 201 N N 0.248 118.697 118.700 -0.419 0.000 2.084 201 N HA -0.155 4.586 4.740 0.000 0.000 0.190 201 N C 1.595 177.007 175.510 -0.165 0.000 1.030 201 N CA 1.269 54.149 53.050 -0.283 0.000 0.849 201 N CB -0.184 38.164 38.487 -0.232 0.000 1.012 201 N HN 0.163 nan 8.380 nan 0.000 0.423 202 F N 0.800 120.626 119.950 -0.207 0.000 2.259 202 F HA -0.003 4.524 4.527 0.000 0.000 0.298 202 F C 2.387 178.114 175.800 -0.122 0.000 1.088 202 F CA 0.272 58.232 58.000 -0.066 0.000 1.358 202 F CB -0.673 38.372 39.000 0.075 0.000 1.040 202 F HN -0.123 nan 8.300 nan 0.000 0.505 203 V N -0.960 118.907 119.914 -0.078 0.000 2.515 203 V HA -0.056 4.064 4.120 0.000 0.000 0.250 203 V C 1.892 177.904 176.094 -0.136 0.000 1.058 203 V CA 2.115 64.337 62.300 -0.130 0.000 1.064 203 V CB -0.254 31.423 31.823 -0.243 0.000 0.675 203 V HN 0.423 nan 8.190 nan 0.000 0.461 204 G N -1.646 107.030 108.800 -0.208 0.000 3.941 204 G HA2 0.092 4.052 3.960 0.000 0.000 0.222 204 G HA3 0.092 4.052 3.960 0.000 0.000 0.222 204 G C -0.247 174.714 174.900 0.101 0.000 1.118 204 G CA 0.275 45.320 45.100 -0.092 0.000 0.880 204 G HN 0.369 nan 8.290 nan 0.000 0.546 205 D N 1.548 121.987 120.400 0.065 0.000 2.485 205 D HA 0.589 5.229 4.640 0.000 0.000 0.256 205 D C 1.349 177.845 176.300 0.328 0.000 1.141 205 D CA -0.007 54.152 54.000 0.265 0.000 0.942 205 D CB 0.983 41.877 40.800 0.157 0.000 1.003 205 D HN 0.082 nan 8.370 nan 0.000 0.507 206 A N 3.003 125.965 122.820 0.237 0.000 2.072 206 A HA -0.141 4.179 4.320 0.000 0.000 0.216 206 A C 1.688 179.413 177.584 0.235 0.000 1.156 206 A CA 0.329 52.463 52.037 0.162 0.000 0.701 206 A CB -0.466 18.568 19.000 0.056 0.000 0.816 206 A HN 0.551 nan 8.150 nan 0.000 0.458 207 Y N 1.838 122.224 120.300 0.144 0.000 2.207 207 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 207 Y C 2.495 178.482 175.900 0.144 0.000 1.156 207 Y CA 1.748 59.915 58.100 0.111 0.000 1.182 207 Y CB -0.655 37.859 38.460 0.091 0.000 0.979 207 Y HN 0.763 nan 8.280 nan 0.000 0.521 208 H N -1.699 117.463 119.070 0.154 0.000 2.524 208 H HA -0.002 4.554 4.556 0.000 0.000 0.282 208 H C 2.075 177.476 175.328 0.121 0.000 1.016 208 H CA 1.285 57.369 56.048 0.061 0.000 1.270 208 H CB -0.854 28.937 29.762 0.049 0.000 1.394 208 H HN 0.233 nan 8.280 nan 0.000 0.568 209 V N 1.636 121.340 119.914 -0.351 0.000 2.261 209 V HA -0.197 3.923 4.120 0.000 0.000 0.246 209 V C 3.084 179.165 176.094 -0.022 0.000 1.047 209 V CA 2.033 64.170 62.300 -0.273 0.000 1.015 209 V CB -1.168 30.577 31.823 -0.129 0.000 0.642 209 V HN 0.654 nan 8.190 nan 0.000 0.446 210 G N -1.800 107.032 108.800 0.053 0.000 2.442 210 G HA2 -0.279 3.682 3.960 0.000 0.000 0.219 210 G HA3 -0.279 3.682 3.960 0.000 0.000 0.219 210 G C 1.502 176.494 174.900 0.153 0.000 1.141 210 G CA 0.786 45.953 45.100 0.112 0.000 0.763 210 G HN 0.601 nan 8.290 nan 0.000 0.554 211 W N 0.658 121.908 121.300 -0.083 0.000 2.633 211 W HA -0.021 4.639 4.660 0.000 0.000 0.295 211 W C 2.503 178.947 176.519 -0.124 0.000 1.133 211 W CA 1.213 58.501 57.345 -0.094 0.000 1.490 211 W CB -0.170 29.225 29.460 -0.107 0.000 1.127 211 W HN 0.177 nan 8.180 nan 0.000 0.538 212 T N -0.085 114.435 114.554 -0.058 0.000 2.665 212 T HA -0.227 4.123 4.350 0.000 0.000 0.268 212 T C 1.016 175.461 174.700 -0.426 0.000 1.035 212 T CA 1.405 63.348 62.100 -0.262 0.000 1.151 212 T CB -0.545 68.198 68.868 -0.209 0.000 0.862 212 T HN 0.138 nan 8.240 nan 0.000 0.438 213 H N 0.082 119.051 119.070 -0.169 0.000 2.537 213 H HA 0.557 5.113 4.556 0.000 0.000 0.295 213 H C 2.031 177.155 175.328 -0.339 0.000 1.054 213 H CA 0.181 56.058 56.048 -0.285 0.000 1.156 213 H CB -0.328 29.247 29.762 -0.311 0.000 1.468 213 H HN 0.337 nan 8.280 nan 0.000 0.551 214 A N 1.248 123.934 122.820 -0.224 0.000 1.903 214 A HA -0.274 4.046 4.320 0.000 0.000 0.219 214 A C 2.608 180.064 177.584 -0.214 0.000 1.191 214 A CA 2.480 54.385 52.037 -0.220 0.000 0.638 214 A CB -0.597 18.193 19.000 -0.349 0.000 0.823 214 A HN 0.521 nan 8.150 nan 0.000 0.451 215 S N -0.897 114.663 115.700 -0.233 0.000 2.383 215 S HA -0.095 4.375 4.470 0.000 0.000 0.227 215 S C 2.005 176.484 174.600 -0.201 0.000 1.026 215 S CA 1.543 59.627 58.200 -0.193 0.000 0.981 215 S CB -0.615 62.483 63.200 -0.171 0.000 0.818 215 S HN 0.462 nan 8.310 nan 0.000 0.472 216 S N 2.096 117.613 115.700 -0.306 0.000 2.387 216 S HA 0.199 4.669 4.470 0.000 0.000 0.226 216 S C 1.803 176.108 174.600 -0.490 0.000 1.026 216 S CA 0.952 58.878 58.200 -0.456 0.000 0.972 216 S CB -0.535 61.965 63.200 -1.167 0.000 0.814 216 S HN 0.407 nan 8.310 nan 0.000 0.477 217 L N 1.067 121.993 121.223 -0.495 0.000 1.994 217 L HA -0.097 4.243 4.340 0.000 0.000 0.208 217 L C 2.745 179.583 176.870 -0.054 0.000 1.071 217 L CA 1.425 56.147 54.840 -0.197 0.000 0.745 217 L CB -0.408 41.587 42.059 -0.106 0.000 0.892 217 L HN 0.219 nan 8.230 nan 0.000 0.431 218 R N -0.433 120.019 120.500 -0.081 0.000 2.081 218 R HA -0.148 4.192 4.340 0.000 0.000 0.235 218 R C 2.381 178.660 176.300 -0.034 0.000 1.131 218 R CA 1.860 57.932 56.100 -0.046 0.000 0.960 218 R CB -0.055 30.205 30.300 -0.067 0.000 0.856 218 R HN 0.238 nan 8.270 nan 0.000 0.436 219 S N -0.922 114.742 115.700 -0.061 0.000 2.395 219 S HA 0.001 4.471 4.470 0.000 0.000 0.225 219 S C 1.714 176.311 174.600 -0.005 0.000 1.027 219 S CA 0.982 59.139 58.200 -0.072 0.000 0.965 219 S CB 0.182 63.278 63.200 -0.174 0.000 0.812 219 S HN 0.643 nan 8.310 nan 0.000 0.482 220 G N 0.433 109.304 108.800 0.119 0.000 2.494 220 G HA2 0.021 3.981 3.960 0.000 0.000 0.216 220 G HA3 0.021 3.981 3.960 0.000 0.000 0.216 220 G C 0.102 175.112 174.900 0.184 0.000 1.140 220 G CA 0.119 45.372 45.100 0.255 0.000 0.801 220 G HN 0.548 nan 8.290 nan 0.000 0.536 221 E N 0.430 120.711 120.200 0.136 0.000 2.440 221 E HA -0.221 4.129 4.350 0.000 0.000 0.246 221 E C 0.723 177.395 176.600 0.121 0.000 1.165 221 E CA 0.119 56.583 56.400 0.106 0.000 0.726 221 E CB -2.038 27.705 29.700 0.072 0.000 1.271 221 E HN 0.618 nan 8.360 nan 0.000 0.397 222 S N -0.362 115.446 115.700 0.180 0.000 2.606 222 S HA 0.208 4.678 4.470 0.000 0.000 0.257 222 S C 1.157 175.765 174.600 0.013 0.000 1.327 222 S CA -0.160 58.111 58.200 0.119 0.000 0.984 222 S CB 1.006 64.340 63.200 0.223 0.000 0.941 222 S HN 0.238 nan 8.310 nan 0.000 0.576 223 I N -0.151 120.317 120.570 -0.170 0.000 2.454 223 I HA -0.016 4.155 4.170 0.000 0.000 0.254 223 I C 0.961 176.966 176.117 -0.186 0.000 1.156 223 I CA 1.139 62.289 61.300 -0.250 0.000 1.433 223 I CB -0.503 37.242 38.000 -0.425 0.000 1.082 223 I HN 0.650 nan 8.210 nan 0.000 0.432 224 F N -0.322 119.674 119.950 0.076 0.000 2.731 224 F HA 0.165 4.692 4.527 0.000 0.000 0.304 224 F C 2.324 178.185 175.800 0.102 0.000 1.133 224 F CA 0.068 58.115 58.000 0.078 0.000 1.380 224 F CB -1.380 37.657 39.000 0.061 0.000 1.079 224 F HN -0.096 nan 8.300 nan 0.000 0.550 225 S N -0.242 115.589 115.700 0.217 0.000 2.500 225 S HA -0.171 4.299 4.470 0.000 0.000 0.239 225 S C 2.283 176.955 174.600 0.120 0.000 0.989 225 S CA 1.213 59.506 58.200 0.155 0.000 0.951 225 S CB -0.469 62.797 63.200 0.111 0.000 0.759 225 S HN 0.550 nan 8.310 nan 0.000 0.523 226 S N 1.719 117.498 115.700 0.131 0.000 2.469 226 S HA 0.043 4.513 4.470 0.000 0.000 0.238 226 S C 1.531 176.195 174.600 0.107 0.000 0.998 226 S CA 0.604 58.869 58.200 0.108 0.000 0.957 226 S CB -0.580 62.685 63.200 0.109 0.000 0.764 226 S HN 0.501 nan 8.310 nan 0.000 0.514 227 L N 1.164 122.462 121.223 0.125 0.000 2.395 227 L HA 0.241 4.581 4.340 0.000 0.000 0.218 227 L C 1.532 178.461 176.870 0.098 0.000 1.130 227 L CA 0.109 55.016 54.840 0.112 0.000 0.826 227 L CB -0.940 41.188 42.059 0.114 0.000 0.941 227 L HN 0.341 nan 8.230 nan 0.000 0.451 228 A N 0.817 123.681 122.820 0.073 0.000 2.580 228 A HA 0.295 4.616 4.320 0.000 0.000 0.244 228 A C 1.492 179.112 177.584 0.061 0.000 1.045 228 A CA 0.731 52.787 52.037 0.032 0.000 0.761 228 A CB -0.523 18.476 19.000 -0.002 0.000 0.962 228 A HN 0.613 nan 8.150 nan 0.000 0.512 229 G N 2.542 111.381 108.800 0.065 0.000 2.179 229 G HA2 -0.260 3.701 3.960 0.000 0.000 0.257 229 G HA3 -0.260 3.701 3.960 0.000 0.000 0.257 229 G C 0.354 175.481 174.900 0.378 0.000 1.010 229 G CA 0.556 45.761 45.100 0.176 0.000 0.736 229 G HN 1.634 nan 8.290 nan 0.000 0.513 230 N N -2.499 116.377 118.700 0.294 0.000 2.735 230 N HA -0.245 4.495 4.740 0.000 0.000 0.248 230 N C 1.513 177.106 175.510 0.139 0.000 1.083 230 N CA 1.807 54.979 53.050 0.204 0.000 0.703 230 N CB -1.356 37.229 38.487 0.163 0.000 1.005 230 N HN 1.531 nan 8.380 nan 0.000 0.550 231 A N -1.215 121.680 122.820 0.125 0.000 2.014 231 A HA 0.463 4.784 4.320 0.000 0.000 0.218 231 A C 1.012 178.642 177.584 0.077 0.000 1.163 231 A CA 1.667 53.760 52.037 0.092 0.000 0.652 231 A CB 0.279 19.327 19.000 0.080 0.000 0.808 231 A HN 0.778 nan 8.150 nan 0.000 0.449 232 A N -1.416 121.455 122.820 0.083 0.000 2.547 232 A HA 0.599 4.919 4.320 0.000 0.000 0.297 232 A C -1.259 176.373 177.584 0.079 0.000 1.056 232 A CA -0.504 51.578 52.037 0.075 0.000 0.688 232 A CB 0.764 19.808 19.000 0.075 0.000 1.282 232 A HN 0.574 nan 8.150 nan 0.000 0.400 233 L N 2.662 123.926 121.223 0.068 0.000 2.307 233 L HA 0.692 5.032 4.340 0.000 0.000 0.282 233 L C -2.099 174.810 176.870 0.065 0.000 1.051 233 L CA -1.529 53.350 54.840 0.065 0.000 0.804 233 L CB 0.604 42.693 42.059 0.050 0.000 1.197 233 L HN 0.535 nan 8.230 nan 0.000 0.431 234 P HA 0.171 nan 4.420 nan 0.000 0.267 234 P C -2.529 174.813 177.300 0.070 0.000 1.201 234 P CA -0.630 62.514 63.100 0.074 0.000 0.775 234 P CB -0.509 31.228 31.700 0.063 0.000 0.854 235 P HA 0.137 nan 4.420 nan 0.000 0.271 235 P C -0.213 177.132 177.300 0.075 0.000 1.233 235 P CA -0.149 62.995 63.100 0.074 0.000 0.789 235 P CB 0.341 32.090 31.700 0.080 0.000 0.951 236 E N 0.095 120.332 120.200 0.062 0.000 2.442 236 E HA 0.286 4.636 4.350 0.000 0.000 0.262 236 E C 1.290 177.943 176.600 0.088 0.000 1.004 236 E CA 1.664 58.102 56.400 0.062 0.000 0.928 236 E CB -0.541 29.187 29.700 0.047 0.000 0.937 236 E HN 0.728 nan 8.360 nan 0.000 0.446 237 G N 2.591 111.456 108.800 0.108 0.000 2.168 237 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 237 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 237 G C 0.879 175.947 174.900 0.279 0.000 0.997 237 G CA 0.692 45.891 45.100 0.166 0.000 0.708 237 G HN 0.702 nan 8.290 nan 0.000 0.520 238 A N -0.961 121.999 122.820 0.233 0.000 2.119 238 A HA 0.595 4.916 4.320 0.000 0.000 0.217 238 A C 1.724 179.493 177.584 0.309 0.000 1.153 238 A CA 1.901 54.107 52.037 0.282 0.000 0.692 238 A CB 0.028 19.123 19.000 0.160 0.000 0.799 238 A HN 2.274 nan 8.150 nan 0.000 0.458 239 G N -1.995 106.919 108.800 0.191 0.000 2.341 239 G HA2 0.512 4.472 3.960 0.000 0.000 0.299 239 G HA3 0.512 4.472 3.960 0.000 0.000 0.299 239 G C -1.185 173.647 174.900 -0.113 0.000 1.274 239 G CA -0.173 44.840 45.100 -0.146 0.000 0.853 239 G HN 0.990 nan 8.290 nan 0.000 0.493 240 L N -3.397 117.684 121.223 -0.237 0.000 2.630 240 L HA 0.936 5.277 4.340 0.000 0.000 0.258 240 L C -1.090 175.688 176.870 -0.154 0.000 1.072 240 L CA -1.268 53.475 54.840 -0.162 0.000 0.885 240 L CB 1.856 43.792 42.059 -0.204 0.000 1.502 240 L HN 0.588 nan 8.230 nan 0.000 0.406 241 Q N 1.278 121.018 119.800 -0.100 0.000 2.394 241 Q HA 0.799 5.140 4.340 0.000 0.000 0.273 241 Q C -1.172 174.779 176.000 -0.082 0.000 1.089 241 Q CA -0.766 54.988 55.803 -0.082 0.000 0.812 241 Q CB 2.787 31.519 28.738 -0.011 0.000 1.353 241 Q HN 0.704 nan 8.270 nan 0.000 0.438 242 M N -1.229 118.300 119.600 -0.119 0.000 2.575 242 M HA 0.828 5.308 4.480 0.000 0.000 0.284 242 M C -0.980 175.318 176.300 -0.003 0.000 1.253 242 M CA -0.409 54.841 55.300 -0.083 0.000 0.861 242 M CB 2.248 34.679 32.600 -0.282 0.000 1.733 242 M HN 0.448 nan 8.290 nan 0.000 0.462 243 T N -0.052 114.567 114.554 0.109 0.000 2.787 243 T HA 0.947 5.297 4.350 0.000 0.000 0.297 243 T C -1.513 173.333 174.700 0.244 0.000 1.221 243 T CA 0.146 62.339 62.100 0.155 0.000 1.006 243 T CB 1.330 70.316 68.868 0.197 0.000 1.328 243 T HN 1.490 nan 8.240 nan 0.000 0.509 244 S N 0.516 116.283 115.700 0.113 0.000 2.638 244 S HA 0.479 4.950 4.470 0.000 0.000 0.274 244 S C 0.805 174.991 174.600 -0.691 0.000 1.157 244 S CA -0.733 57.388 58.200 -0.133 0.000 0.826 244 S CB 1.719 64.871 63.200 -0.081 0.000 1.139 244 S HN 0.888 nan 8.310 nan 0.000 0.474 245 K N -0.174 119.369 120.400 -1.428 0.000 2.032 245 K HA -0.086 4.234 4.320 0.000 0.000 0.209 245 K C 0.709 176.743 176.600 -0.944 0.000 1.048 245 K CA 1.729 56.897 56.287 -1.866 0.000 0.927 245 K CB -0.392 30.963 32.500 -1.908 0.000 0.712 245 K HN 0.741 nan 8.250 nan 0.000 0.441 246 Y N -0.908 119.099 120.300 -0.489 0.000 2.461 246 Y HA 0.199 4.749 4.550 0.000 0.000 0.277 246 Y C 1.302 176.795 175.900 -0.678 0.000 1.182 246 Y CA 0.235 58.063 58.100 -0.453 0.000 1.276 246 Y CB 1.146 39.260 38.460 -0.578 0.000 1.087 246 Y HN 0.418 nan 8.280 nan 0.000 0.519 247 G N -0.888 107.663 108.800 -0.415 0.000 2.238 247 G HA2 -0.262 3.699 3.960 0.000 0.000 0.217 247 G HA3 -0.262 3.699 3.960 0.000 0.000 0.217 247 G C 0.314 175.233 174.900 0.032 0.000 0.996 247 G CA -0.028 44.848 45.100 -0.373 0.000 0.632 247 G HN 0.191 nan 8.290 nan 0.000 0.503 248 S N 0.734 116.429 115.700 -0.009 0.000 2.562 248 S HA 0.577 5.047 4.470 0.000 0.000 0.281 248 S C 0.644 175.283 174.600 0.064 0.000 1.333 248 S CA 0.663 58.913 58.200 0.082 0.000 1.052 248 S CB 1.441 64.626 63.200 -0.024 0.000 0.884 248 S HN 1.653 nan 8.310 nan 0.000 0.506 249 G N 1.030 109.875 108.800 0.075 0.000 2.649 249 G HA2 0.700 4.660 3.960 0.000 0.000 0.290 249 G HA3 0.700 4.660 3.960 0.000 0.000 0.290 249 G C -1.265 173.622 174.900 -0.023 0.000 1.426 249 G CA -0.882 44.233 45.100 0.024 0.000 0.794 249 G HN 0.763 nan 8.290 nan 0.000 0.483 250 M N -0.594 118.956 119.600 -0.083 0.000 2.732 250 M HA 0.709 5.189 4.480 0.000 0.000 0.272 250 M C -0.555 175.666 176.300 -0.130 0.000 1.203 250 M CA -0.844 54.397 55.300 -0.099 0.000 0.841 250 M CB 1.590 34.120 32.600 -0.115 0.000 1.685 250 M HN 1.126 nan 8.290 nan 0.000 0.492 251 G N 0.806 109.544 108.800 -0.104 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 -1.351 173.459 174.900 -0.149 0.000 1.146 251 G CA -0.763 44.267 45.100 -0.117 0.000 0.882 251 G HN 0.615 nan 8.290 nan 0.000 0.501 252 V N 1.849 121.637 119.914 -0.211 0.000 2.483 252 V HA 0.390 4.510 4.120 0.000 0.000 0.297 252 V C -0.781 175.116 176.094 -0.328 0.000 1.027 252 V CA -0.706 61.419 62.300 -0.291 0.000 0.855 252 V CB 1.478 33.014 31.823 -0.478 0.000 0.995 252 V HN 0.594 nan 8.190 nan 0.000 0.424 253 L N 5.432 126.548 121.223 -0.179 0.000 2.295 253 L HA 0.580 4.921 4.340 0.000 0.000 0.281 253 L C -0.587 176.322 176.870 0.066 0.000 1.018 253 L CA -0.230 54.560 54.840 -0.084 0.000 0.841 253 L CB 0.850 42.865 42.059 -0.074 0.000 1.218 253 L HN 0.665 nan 8.230 nan 0.000 0.424 254 W N 5.474 126.857 121.300 0.138 0.000 2.295 254 W HA 0.116 4.776 4.660 0.000 0.000 0.335 254 W C 0.886 177.512 176.519 0.178 0.000 1.351 254 W CA 0.236 57.671 57.345 0.151 0.000 1.273 254 W CB 0.406 29.938 29.460 0.120 0.000 1.214 254 W HN 0.720 nan 8.180 nan 0.000 0.563 255 D N 0.669 121.357 120.400 0.481 0.000 2.911 255 D HA -0.151 4.489 4.640 0.000 0.000 0.199 255 D C 0.930 177.408 176.300 0.296 0.000 1.041 255 D CA 1.623 55.825 54.000 0.336 0.000 1.013 255 D CB -1.645 39.314 40.800 0.266 0.000 1.093 255 D HN 0.652 nan 8.370 nan 0.000 0.431 256 G N 0.382 109.391 108.800 0.349 0.000 3.401 256 G HA2 0.146 4.107 3.960 0.000 0.000 0.251 256 G HA3 0.146 4.107 3.960 0.000 0.000 0.251 256 G C 0.707 175.745 174.900 0.230 0.000 0.960 256 G CA -0.192 45.084 45.100 0.292 0.000 1.900 256 G HN 0.341 nan 8.290 nan 0.000 0.645 257 Y N 1.541 121.891 120.300 0.083 0.000 2.352 257 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 257 Y C 2.665 178.604 175.900 0.065 0.000 1.136 257 Y CA 1.761 59.899 58.100 0.063 0.000 1.227 257 Y CB 0.331 38.810 38.460 0.031 0.000 0.991 257 Y HN 0.434 nan 8.280 nan 0.000 0.545 258 S N -0.929 114.785 115.700 0.023 0.000 2.527 258 S HA 0.238 4.708 4.470 0.000 0.000 0.222 258 S C 1.722 176.269 174.600 -0.089 0.000 0.985 258 S CA 0.349 58.535 58.200 -0.022 0.000 0.921 258 S CB -0.919 62.282 63.200 0.000 0.000 0.772 258 S HN 0.797 nan 8.310 nan 0.000 0.529 259 G N 1.830 110.492 108.800 -0.230 0.000 2.634 259 G HA2 -0.404 3.557 3.960 0.000 0.000 0.309 259 G HA3 -0.404 3.557 3.960 0.000 0.000 0.309 259 G C 0.883 175.521 174.900 -0.438 0.000 1.265 259 G CA 1.727 46.669 45.100 -0.263 0.000 0.998 259 G HN 1.414 nan 8.290 nan 0.000 0.551 260 V N -1.121 118.492 119.914 -0.502 0.000 3.573 260 V HA 0.273 4.394 4.120 0.000 0.000 0.270 260 V C 1.182 177.015 176.094 -0.436 0.000 1.221 260 V CA 1.238 63.133 62.300 -0.675 0.000 1.163 260 V CB -0.748 30.288 31.823 -1.311 0.000 0.847 260 V HN 0.661 nan 8.190 nan 0.000 0.468 261 H N 1.554 120.537 119.070 -0.146 0.000 2.815 261 H HA 0.392 4.948 4.556 0.000 0.000 0.350 261 H C 0.693 176.038 175.328 0.029 0.000 1.080 261 H CA 0.422 56.440 56.048 -0.050 0.000 1.433 261 H CB 1.124 30.847 29.762 -0.065 0.000 1.432 261 H HN 0.409 nan 8.280 nan 0.000 0.592 262 S N 1.049 116.884 115.700 0.225 0.000 2.608 262 S HA 0.164 4.634 4.470 0.000 0.000 0.261 262 S C 1.596 176.275 174.600 0.131 0.000 1.314 262 S CA -0.153 58.166 58.200 0.199 0.000 0.992 262 S CB 0.939 64.277 63.200 0.230 0.000 0.935 262 S HN 0.776 nan 8.310 nan 0.000 0.564 263 A N 1.492 124.375 122.820 0.105 0.000 2.042 263 A HA -0.225 4.095 4.320 0.000 0.000 0.222 263 A C 1.656 179.277 177.584 0.062 0.000 1.167 263 A CA 2.156 54.236 52.037 0.072 0.000 0.649 263 A CB -1.056 17.980 19.000 0.061 0.000 0.809 263 A HN 0.909 nan 8.150 nan 0.000 0.457 264 D N -0.240 120.200 120.400 0.067 0.000 2.221 264 D HA -0.145 4.495 4.640 0.000 0.000 0.204 264 D C 1.366 177.687 176.300 0.034 0.000 0.982 264 D CA 1.219 55.249 54.000 0.049 0.000 0.857 264 D CB -0.427 40.403 40.800 0.050 0.000 0.934 264 D HN 0.500 nan 8.370 nan 0.000 0.475 265 L N -0.408 120.838 121.223 0.038 0.000 2.701 265 L HA 0.151 4.492 4.340 0.000 0.000 0.238 265 L C 2.050 178.937 176.870 0.029 0.000 1.106 265 L CA -0.088 54.756 54.840 0.005 0.000 0.898 265 L CB 0.613 42.640 42.059 -0.053 0.000 1.188 265 L HN -0.110 nan 8.230 nan 0.000 0.508 266 V N 1.201 121.144 119.914 0.049 0.000 2.255 266 V HA -0.172 3.948 4.120 0.000 0.000 0.247 266 V C -0.278 175.856 176.094 0.067 0.000 1.051 266 V CA 2.122 64.454 62.300 0.053 0.000 1.018 266 V CB -1.441 30.405 31.823 0.038 0.000 0.641 266 V HN 0.329 nan 8.190 nan 0.000 0.445 267 P HA -0.140 nan 4.420 nan 0.000 0.215 267 P C 1.583 178.932 177.300 0.082 0.000 1.153 267 P CA 1.405 64.543 63.100 0.063 0.000 0.853 267 P CB -0.000 31.729 31.700 0.048 0.000 0.788 268 E N -0.647 119.598 120.200 0.076 0.000 2.072 268 E HA -0.102 4.249 4.350 0.000 0.000 0.191 268 E C 2.083 178.781 176.600 0.162 0.000 0.985 268 E CA 0.808 57.266 56.400 0.095 0.000 0.801 268 E CB -0.553 29.177 29.700 0.050 0.000 0.750 268 E HN 0.211 nan 8.360 nan 0.000 0.452 269 L N 0.316 121.635 121.223 0.159 0.000 2.027 269 L HA -0.175 4.165 4.340 0.000 0.000 0.206 269 L C 2.551 179.670 176.870 0.415 0.000 1.074 269 L CA 0.725 55.751 54.840 0.310 0.000 0.745 269 L CB -0.312 41.859 42.059 0.188 0.000 0.898 269 L HN 0.237 nan 8.230 nan 0.000 0.433 270 M N -0.521 119.236 119.600 0.262 0.000 2.213 270 M HA -0.160 4.321 4.480 0.000 0.000 0.263 270 M C 2.483 178.843 176.300 0.100 0.000 1.062 270 M CA 1.749 57.160 55.300 0.185 0.000 1.105 270 M CB -1.272 31.402 32.600 0.124 0.000 1.385 270 M HN 0.304 nan 8.290 nan 0.000 0.417 271 A N -0.358 122.532 122.820 0.118 0.000 1.873 271 A HA -0.172 4.148 4.320 0.000 0.000 0.215 271 A C 2.123 179.752 177.584 0.076 0.000 1.186 271 A CA 1.175 53.262 52.037 0.083 0.000 0.616 271 A CB -1.006 18.050 19.000 0.094 0.000 0.823 271 A HN 0.404 nan 8.150 nan 0.000 0.442 272 F N 1.004 120.964 119.950 0.016 0.000 2.075 272 F HA -0.022 4.506 4.527 0.000 0.000 0.297 272 F C 2.378 178.116 175.800 -0.103 0.000 1.113 272 F CA 1.782 59.790 58.000 0.014 0.000 1.218 272 F CB -0.603 38.464 39.000 0.111 0.000 0.984 272 F HN 0.219 nan 8.300 nan 0.000 0.472 273 G N -0.632 108.031 108.800 -0.229 0.000 2.418 273 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 273 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 273 G C 1.887 176.607 174.900 -0.300 0.000 1.158 273 G CA 0.654 45.267 45.100 -0.811 0.000 0.771 273 G HN 0.609 nan 8.290 nan 0.000 0.545 274 G N 1.008 109.688 108.800 -0.200 0.000 2.408 274 G HA2 0.076 4.037 3.960 0.000 0.000 0.217 274 G HA3 0.076 4.037 3.960 0.000 0.000 0.217 274 G C 2.024 176.868 174.900 -0.094 0.000 1.150 274 G CA 1.461 46.507 45.100 -0.089 0.000 0.776 274 G HN 0.617 nan 8.290 nan 0.000 0.542 275 A N 0.630 123.365 122.820 -0.141 0.000 1.902 275 A HA 0.005 4.325 4.320 0.000 0.000 0.217 275 A C 2.209 179.669 177.584 -0.207 0.000 1.181 275 A CA 2.088 54.025 52.037 -0.167 0.000 0.623 275 A CB -0.391 18.486 19.000 -0.205 0.000 0.818 275 A HN 0.384 nan 8.150 nan 0.000 0.443 276 K N -0.572 119.660 120.400 -0.279 0.000 2.057 276 K HA -0.195 4.125 4.320 0.000 0.000 0.206 276 K C 2.335 178.794 176.600 -0.235 0.000 1.050 276 K CA 1.470 57.572 56.287 -0.309 0.000 0.935 276 K CB -0.187 32.067 32.500 -0.409 0.000 0.715 276 K HN 0.640 nan 8.250 nan 0.000 0.439 277 Q N 0.720 120.473 119.800 -0.077 0.000 2.112 277 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 277 Q C 1.813 177.780 176.000 -0.055 0.000 0.987 277 Q CA 2.092 57.895 55.803 -0.000 0.000 0.858 277 Q CB -0.039 28.757 28.738 0.097 0.000 0.905 277 Q HN 0.283 nan 8.270 nan 0.000 0.420 278 E N 0.189 120.347 120.200 -0.069 0.000 2.077 278 E HA -0.178 4.173 4.350 0.000 0.000 0.193 278 E C 1.978 178.530 176.600 -0.080 0.000 0.989 278 E CA 1.435 57.797 56.400 -0.064 0.000 0.800 278 E CB 0.071 29.733 29.700 -0.063 0.000 0.746 278 E HN 0.319 nan 8.360 nan 0.000 0.452 279 R N -0.280 120.154 120.500 -0.110 0.000 2.075 279 R HA -0.037 4.303 4.340 0.000 0.000 0.232 279 R C 2.499 178.728 176.300 -0.118 0.000 1.126 279 R CA 1.310 57.342 56.100 -0.113 0.000 0.963 279 R CB -0.375 29.843 30.300 -0.137 0.000 0.858 279 R HN 0.272 nan 8.270 nan 0.000 0.435 280 L N 1.080 122.215 121.223 -0.147 0.000 2.201 280 L HA -0.139 4.202 4.340 0.000 0.000 0.212 280 L C 1.787 178.589 176.870 -0.113 0.000 1.105 280 L CA 0.622 55.371 54.840 -0.152 0.000 0.775 280 L CB -0.535 41.404 42.059 -0.200 0.000 0.913 280 L HN 0.179 nan 8.230 nan 0.000 0.440 281 N N 0.930 119.582 118.700 -0.079 0.000 2.091 281 N HA -0.219 4.522 4.740 0.000 0.000 0.193 281 N C 1.654 177.125 175.510 -0.065 0.000 1.021 281 N CA 1.462 54.477 53.050 -0.058 0.000 0.862 281 N CB -0.183 38.279 38.487 -0.042 0.000 1.018 281 N HN 0.427 nan 8.380 nan 0.000 0.429 282 K N 0.410 120.769 120.400 -0.068 0.000 2.288 282 K HA 0.003 4.323 4.320 0.000 0.000 0.201 282 K C 1.333 177.890 176.600 -0.071 0.000 1.048 282 K CA 0.663 56.914 56.287 -0.061 0.000 0.956 282 K CB 0.209 32.676 32.500 -0.055 0.000 0.746 282 K HN 0.243 nan 8.250 nan 0.000 0.461 283 E N 0.674 120.816 120.200 -0.096 0.000 2.132 283 E HA 0.005 4.355 4.350 0.000 0.000 0.193 283 E C 1.966 178.471 176.600 -0.159 0.000 0.951 283 E CA 0.835 57.167 56.400 -0.114 0.000 0.843 283 E CB 0.279 29.904 29.700 -0.124 0.000 0.807 283 E HN 0.415 nan 8.360 nan 0.000 0.467 284 I N -3.078 117.372 120.570 -0.200 0.000 4.154 284 I HA 0.480 4.651 4.170 0.000 0.000 0.334 284 I C 0.632 176.667 176.117 -0.138 0.000 1.371 284 I CA 0.064 61.219 61.300 -0.243 0.000 1.110 284 I CB 0.799 38.527 38.000 -0.454 0.000 1.085 284 I HN 0.012 nan 8.210 nan 0.000 0.398 285 G N 1.866 110.612 108.800 -0.091 0.000 2.690 285 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 285 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 285 G C -0.415 174.467 174.900 -0.031 0.000 1.277 285 G CA -0.008 45.063 45.100 -0.048 0.000 0.799 285 G HN 0.200 nan 8.290 nan 0.000 0.613 286 D N -0.458 119.933 120.400 -0.014 0.000 2.117 286 D HA -0.068 4.573 4.640 0.000 0.000 0.197 286 D C 2.760 179.079 176.300 0.031 0.000 0.987 286 D CA 1.621 55.619 54.000 -0.002 0.000 0.829 286 D CB -0.182 40.610 40.800 -0.013 0.000 0.961 286 D HN 0.368 nan 8.370 nan 0.000 0.460 287 V N 0.990 120.935 119.914 0.051 0.000 2.295 287 V HA -0.218 3.903 4.120 0.000 0.000 0.246 287 V C 2.420 178.624 176.094 0.184 0.000 1.049 287 V CA 1.641 64.023 62.300 0.137 0.000 1.024 287 V CB -0.331 31.590 31.823 0.164 0.000 0.648 287 V HN 0.152 nan 8.190 nan 0.000 0.447 288 R N 0.079 120.613 120.500 0.056 0.000 2.115 288 R HA -0.010 4.330 4.340 0.000 0.000 0.226 288 R C 2.410 178.729 176.300 0.032 0.000 1.100 288 R CA 1.227 57.287 56.100 -0.066 0.000 0.980 288 R CB -0.550 29.599 30.300 -0.251 0.000 0.875 288 R HN 0.519 nan 8.270 nan 0.000 0.445 289 A N 1.342 124.185 122.820 0.039 0.000 1.972 289 A HA -0.186 4.135 4.320 0.000 0.000 0.219 289 A C 2.137 179.855 177.584 0.223 0.000 1.169 289 A CA 1.248 53.341 52.037 0.094 0.000 0.635 289 A CB -0.410 18.603 19.000 0.022 0.000 0.810 289 A HN 0.206 nan 8.150 nan 0.000 0.446 290 R N -0.448 120.184 120.500 0.219 0.000 2.073 290 R HA 0.024 4.364 4.340 0.000 0.000 0.229 290 R C 1.908 178.472 176.300 0.440 0.000 1.120 290 R CA 1.264 57.544 56.100 0.299 0.000 0.967 290 R CB -0.326 30.114 30.300 0.233 0.000 0.862 290 R HN 0.540 nan 8.270 nan 0.000 0.436 291 I N 0.444 121.288 120.570 0.457 0.000 2.208 291 I HA -0.336 3.834 4.170 0.000 0.000 0.245 291 I C 2.211 178.483 176.117 0.258 0.000 1.097 291 I CA 1.383 62.895 61.300 0.354 0.000 1.363 291 I CB -0.494 37.640 38.000 0.223 0.000 1.051 291 I HN 0.280 nan 8.210 nan 0.000 0.413 292 Y N 3.264 123.660 120.300 0.160 0.000 2.102 292 Y HA -0.331 4.219 4.550 0.000 0.000 0.280 292 Y C 2.139 178.190 175.900 0.252 0.000 1.178 292 Y CA 2.043 60.244 58.100 0.167 0.000 1.146 292 Y CB -0.353 38.173 38.460 0.111 0.000 0.968 292 Y HN 0.197 nan 8.280 nan 0.000 0.504 293 R N 0.520 120.923 120.500 -0.162 0.000 2.568 293 R HA 0.394 4.734 4.340 0.000 0.000 0.288 293 R C -0.729 175.689 176.300 0.196 0.000 1.077 293 R CA -0.032 55.994 56.100 -0.122 0.000 1.102 293 R CB -0.508 29.668 30.300 -0.208 0.000 1.278 293 R HN 0.037 nan 8.270 nan 0.000 0.560 294 S N 0.181 116.000 115.700 0.198 0.000 2.537 294 S HA 0.210 4.680 4.470 0.000 0.000 0.301 294 S C -1.111 173.595 174.600 0.177 0.000 1.092 294 S CA -0.700 57.641 58.200 0.235 0.000 1.048 294 S CB 0.967 64.295 63.200 0.214 0.000 1.053 294 S HN 0.386 nan 8.310 nan 0.000 0.501 295 H N 3.083 122.219 119.070 0.109 0.000 2.878 295 H HA 0.290 4.846 4.556 0.000 0.000 0.290 295 H C -1.106 174.217 175.328 -0.008 0.000 1.065 295 H CA 0.019 56.112 56.048 0.074 0.000 1.477 295 H CB 0.104 29.978 29.762 0.188 0.000 1.484 295 H HN 0.404 nan 8.280 nan 0.000 0.504 296 L N 6.430 127.525 121.223 -0.214 0.000 2.287 296 L HA 0.202 4.542 4.340 0.000 0.000 0.287 296 L C 0.278 177.015 176.870 -0.223 0.000 1.022 296 L CA -0.948 53.806 54.840 -0.143 0.000 0.814 296 L CB 1.246 43.284 42.059 -0.035 0.000 1.217 296 L HN 0.656 nan 8.230 nan 0.000 0.420 297 N N 3.062 121.681 118.700 -0.136 0.000 2.457 297 N HA 0.256 4.996 4.740 0.000 0.000 0.250 297 N C -1.105 174.393 175.510 -0.020 0.000 0.982 297 N CA -0.432 52.565 53.050 -0.089 0.000 0.941 297 N CB 1.899 40.329 38.487 -0.095 0.000 1.120 297 N HN 0.495 nan 8.380 nan 0.000 0.505 298 C N 2.004 121.328 119.300 0.040 0.000 2.563 298 C HA 0.661 5.122 4.460 0.000 0.000 0.314 298 C C -0.395 174.645 174.990 0.084 0.000 1.199 298 C CA -0.006 59.032 59.018 0.033 0.000 1.564 298 C CB 1.152 28.893 27.740 0.002 0.000 2.173 298 C HN 0.771 nan 8.230 nan 0.000 0.485 299 T N 4.339 118.942 114.554 0.081 0.000 2.792 299 T HA 0.425 4.776 4.350 0.000 0.000 0.280 299 T C -0.541 174.242 174.700 0.138 0.000 0.990 299 T CA -0.243 61.931 62.100 0.123 0.000 0.960 299 T CB 1.333 70.288 68.868 0.145 0.000 0.939 299 T HN 0.589 nan 8.240 nan 0.000 0.439 300 V N 4.966 124.951 119.914 0.119 0.000 2.372 300 V HA 0.258 4.379 4.120 0.000 0.000 0.261 300 V C 0.248 176.515 176.094 0.288 0.000 1.055 300 V CA -0.799 61.588 62.300 0.144 0.000 0.930 300 V CB -0.430 31.450 31.823 0.094 0.000 1.031 300 V HN 0.835 nan 8.190 nan 0.000 0.479 301 F N 9.799 129.848 119.950 0.165 0.000 2.629 301 F HA 0.134 4.661 4.527 0.000 0.000 0.377 301 F C -0.906 175.053 175.800 0.264 0.000 1.101 301 F CA -0.871 57.253 58.000 0.207 0.000 1.301 301 F CB 1.048 40.068 39.000 0.033 0.000 1.062 301 F HN 0.387 nan 8.300 nan 0.000 0.583 302 P HA -0.061 nan 4.420 nan 0.000 0.220 302 P C -0.226 177.101 177.300 0.045 0.000 1.154 302 P CA 1.059 63.695 63.100 -0.774 0.000 0.837 302 P CB 0.203 31.218 31.700 -1.141 0.000 0.815 303 N N -0.888 117.880 118.700 0.112 0.000 2.387 303 N HA 0.034 4.774 4.740 0.000 0.000 0.259 303 N C -0.671 174.966 175.510 0.211 0.000 1.369 303 N CA -0.318 52.937 53.050 0.342 0.000 0.867 303 N CB -0.874 37.759 38.487 0.243 0.000 1.341 303 N HN 0.078 nan 8.380 nan 0.000 0.495 304 N N 0.327 119.094 118.700 0.111 0.000 2.407 304 N HA 0.318 5.058 4.740 0.000 0.000 0.277 304 N C -1.247 174.153 175.510 -0.183 0.000 0.995 304 N CA -0.086 52.875 53.050 -0.149 0.000 0.903 304 N CB 1.238 39.728 38.487 0.005 0.000 1.218 304 N HN -0.008 nan 8.380 nan 0.000 0.487 305 S N 2.715 118.151 115.700 -0.440 0.000 2.671 305 S HA 0.731 5.201 4.470 0.000 0.000 0.299 305 S C -0.596 173.733 174.600 -0.453 0.000 1.116 305 S CA -0.820 57.220 58.200 -0.267 0.000 0.912 305 S CB 1.810 64.971 63.200 -0.064 0.000 1.130 305 S HN 0.727 nan 8.310 nan 0.000 0.501 306 M N 0.351 119.886 119.600 -0.110 0.000 2.603 306 M HA 0.574 5.054 4.480 0.000 0.000 0.275 306 M C -2.459 173.886 176.300 0.074 0.000 1.226 306 M CA -0.822 54.453 55.300 -0.042 0.000 0.870 306 M CB 1.266 33.889 32.600 0.038 0.000 1.716 306 M HN 0.454 nan 8.290 nan 0.000 0.482 307 L N 2.654 123.862 121.223 -0.025 0.000 2.353 307 L HA 0.456 4.796 4.340 0.000 0.000 0.270 307 L C 0.259 176.987 176.870 -0.238 0.000 1.003 307 L CA -0.728 53.968 54.840 -0.241 0.000 0.862 307 L CB 1.845 43.710 42.059 -0.324 0.000 1.221 307 L HN 0.972 nan 8.230 nan 0.000 0.430 308 T N -2.628 111.792 114.554 -0.222 0.000 2.856 308 T HA 0.227 4.578 4.350 0.000 0.000 0.306 308 T C 1.222 175.795 174.700 -0.212 0.000 1.062 308 T CA -0.046 61.984 62.100 -0.117 0.000 1.083 308 T CB 1.408 70.279 68.868 0.005 0.000 0.984 308 T HN 0.873 nan 8.240 nan 0.000 0.542 309 C N 0.578 119.783 119.300 -0.158 0.000 5.885 309 C HA -0.269 4.191 4.460 0.000 0.000 0.328 309 C C 2.780 177.694 174.990 -0.127 0.000 2.432 309 C CA 1.072 59.933 59.018 -0.262 0.000 2.196 309 C CB -2.344 25.285 27.740 -0.184 0.000 3.235 309 C HN 0.996 nan 8.230 nan 0.000 0.261 310 S N 0.142 115.827 115.700 -0.025 0.000 2.383 310 S HA 0.218 4.688 4.470 0.000 0.000 0.229 310 S C 1.689 176.327 174.600 0.064 0.000 1.030 310 S CA 2.542 60.703 58.200 -0.065 0.000 1.002 310 S CB -0.473 62.644 63.200 -0.138 0.000 0.829 310 S HN 2.194 nan 8.310 nan 0.000 0.467 311 G N 0.518 109.307 108.800 -0.019 0.000 2.137 311 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 311 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 311 G C 0.002 174.926 174.900 0.040 0.000 1.002 311 G CA 0.106 45.214 45.100 0.012 0.000 0.702 311 G HN 0.440 nan 8.290 nan 0.000 0.515 312 V N 0.293 120.199 119.914 -0.014 0.000 2.498 312 V HA 0.680 4.800 4.120 0.000 0.000 0.279 312 V C -0.013 176.136 176.094 0.092 0.000 1.048 312 V CA -0.264 62.035 62.300 -0.002 0.000 0.967 312 V CB 1.393 33.095 31.823 -0.203 0.000 0.988 312 V HN 0.340 nan 8.190 nan 0.000 0.473 313 F N 5.527 125.448 119.950 -0.048 0.000 2.536 313 F HA 0.602 5.130 4.527 0.000 0.000 0.322 313 F C -0.142 175.584 175.800 -0.123 0.000 1.144 313 F CA -0.617 57.332 58.000 -0.084 0.000 0.924 313 F CB 1.356 40.331 39.000 -0.040 0.000 1.181 313 F HN 0.283 nan 8.300 nan 0.000 0.438 314 K N 5.093 125.101 120.400 -0.654 0.000 2.316 314 K HA 0.721 5.041 4.320 0.000 0.000 0.251 314 K C -1.505 174.546 176.600 -0.914 0.000 0.934 314 K CA -0.876 54.923 56.287 -0.814 0.000 0.802 314 K CB 2.739 34.373 32.500 -1.442 0.000 1.171 314 K HN 0.371 nan 8.250 nan 0.000 0.426 315 V N 1.942 121.456 119.914 -0.666 0.000 2.487 315 V HA 0.362 4.482 4.120 0.000 0.000 0.298 315 V C -1.137 174.625 176.094 -0.553 0.000 1.028 315 V CA -0.978 60.999 62.300 -0.538 0.000 0.860 315 V CB 1.299 32.981 31.823 -0.235 0.000 0.991 315 V HN 0.680 nan 8.190 nan 0.000 0.427 316 W N 3.715 124.980 121.300 -0.059 0.000 2.228 316 W HA 0.448 5.108 4.660 0.000 0.000 0.364 316 W C 0.490 176.994 176.519 -0.025 0.000 0.917 316 W CA -0.608 56.748 57.345 0.017 0.000 1.513 316 W CB 0.129 29.663 29.460 0.122 0.000 1.494 316 W HN 0.415 nan 8.180 nan 0.000 0.346 317 N N 5.145 123.853 118.700 0.013 0.000 2.442 317 N HA 0.158 4.898 4.740 0.000 0.000 0.265 317 N C -2.232 173.260 175.510 -0.029 0.000 1.138 317 N CA -1.373 51.587 53.050 -0.150 0.000 0.956 317 N CB 0.861 39.143 38.487 -0.341 0.000 1.067 317 N HN 0.066 nan 8.380 nan 0.000 0.474 318 P HA 0.213 nan 4.420 nan 0.000 0.280 318 P C 0.384 177.764 177.300 0.133 0.000 1.244 318 P CA -0.122 63.004 63.100 0.043 0.000 0.784 318 P CB 1.525 33.012 31.700 -0.354 0.000 0.913 319 I N 1.076 121.761 120.570 0.193 0.000 3.570 319 I HA 0.102 4.272 4.170 0.000 0.000 0.270 319 I C 0.525 176.539 176.117 -0.172 0.000 1.162 319 I CA 0.664 62.004 61.300 0.067 0.000 1.413 319 I CB 0.259 38.278 38.000 0.031 0.000 1.437 319 I HN 0.405 nan 8.210 nan 0.000 0.457 320 D N -0.763 119.358 120.400 -0.465 0.000 2.825 320 D HA 0.336 4.976 4.640 0.000 0.000 0.327 320 D C 0.463 176.267 176.300 -0.826 0.000 1.277 320 D CA -0.129 53.165 54.000 -1.177 0.000 0.950 320 D CB 0.806 41.274 40.800 -0.554 0.000 1.438 320 D HN -0.046 nan 8.370 nan 0.000 0.526 321 A N -0.542 121.928 122.820 -0.583 0.000 2.019 321 A HA -0.109 4.211 4.320 0.000 0.000 0.219 321 A C 1.056 178.662 177.584 0.036 0.000 1.164 321 A CA 1.269 53.292 52.037 -0.024 0.000 0.644 321 A CB -0.927 18.129 19.000 0.093 0.000 0.805 321 A HN 0.579 nan 8.150 nan 0.000 0.449 322 N N -0.769 117.912 118.700 -0.032 0.000 2.351 322 N HA 0.145 4.885 4.740 0.000 0.000 0.254 322 N C -1.320 174.193 175.510 0.005 0.000 1.241 322 N CA -0.028 53.025 53.050 0.004 0.000 0.883 322 N CB 0.847 39.335 38.487 0.001 0.000 1.202 322 N HN 0.187 nan 8.380 nan 0.000 0.512 323 T N 0.042 114.601 114.554 0.009 0.000 2.991 323 T HA 0.356 4.706 4.350 0.000 0.000 0.303 323 T C -0.619 174.144 174.700 0.106 0.000 1.015 323 T CA -0.360 61.762 62.100 0.038 0.000 1.007 323 T CB 2.375 71.242 68.868 -0.002 0.000 1.034 323 T HN -0.221 nan 8.240 nan 0.000 0.446 324 T N 2.227 116.866 114.554 0.142 0.000 2.921 324 T HA 0.407 4.757 4.350 0.000 0.000 0.297 324 T C -0.972 173.849 174.700 0.203 0.000 1.013 324 T CA -0.722 61.503 62.100 0.208 0.000 0.990 324 T CB 2.230 71.260 68.868 0.271 0.000 1.023 324 T HN 0.662 nan 8.240 nan 0.000 0.447 325 E N 2.730 123.049 120.200 0.199 0.000 2.115 325 E HA 0.462 4.812 4.350 0.000 0.000 0.282 325 E C -0.913 175.866 176.600 0.298 0.000 0.987 325 E CA -0.565 55.980 56.400 0.242 0.000 0.797 325 E CB 0.686 30.540 29.700 0.256 0.000 1.086 325 E HN 0.312 nan 8.360 nan 0.000 0.397 326 V N 5.692 125.806 119.914 0.334 0.000 2.385 326 V HA 0.192 4.312 4.120 0.000 0.000 0.269 326 V C -0.637 175.675 176.094 0.363 0.000 1.043 326 V CA -0.551 61.931 62.300 0.304 0.000 0.906 326 V CB 0.140 32.156 31.823 0.322 0.000 0.995 326 V HN 0.636 nan 8.190 nan 0.000 0.467 327 W N 2.754 123.986 121.300 -0.113 0.000 2.433 327 W HA 0.638 5.298 4.660 0.000 0.000 0.315 327 W C 0.228 176.629 176.519 -0.196 0.000 1.087 327 W CA -0.879 56.380 57.345 -0.142 0.000 1.205 327 W CB 1.436 30.859 29.460 -0.062 0.000 1.288 327 W HN 0.376 nan 8.180 nan 0.000 0.504 328 T N 4.150 118.680 114.554 -0.040 0.000 2.847 328 T HA 0.453 4.803 4.350 0.000 0.000 0.291 328 T C -1.014 173.644 174.700 -0.071 0.000 0.998 328 T CA -0.449 61.642 62.100 -0.016 0.000 0.967 328 T CB 0.545 69.428 68.868 0.024 0.000 0.954 328 T HN 0.043 nan 8.240 nan 0.000 0.441 329 Y N 0.973 121.340 120.300 0.112 0.000 2.602 329 Y HA 0.743 5.294 4.550 0.000 0.000 0.330 329 Y C 0.434 176.382 175.900 0.079 0.000 1.114 329 Y CA -1.339 56.819 58.100 0.097 0.000 1.182 329 Y CB 1.200 39.736 38.460 0.127 0.000 1.305 329 Y HN 0.710 nan 8.280 nan 0.000 0.502 330 A N 1.750 124.694 122.820 0.206 0.000 2.324 330 A HA 0.782 5.102 4.320 0.000 0.000 0.330 330 A C -0.803 176.794 177.584 0.022 0.000 1.165 330 A CA -0.723 51.375 52.037 0.101 0.000 0.813 330 A CB 0.022 19.051 19.000 0.050 0.000 1.197 330 A HN 0.675 nan 8.150 nan 0.000 0.484 331 I N 0.792 121.359 120.570 -0.004 0.000 2.412 331 I HA 0.779 4.949 4.170 0.000 0.000 0.296 331 I C -0.298 175.762 176.117 -0.094 0.000 0.987 331 I CA -1.050 60.194 61.300 -0.094 0.000 1.180 331 I CB 1.546 39.495 38.000 -0.084 0.000 1.340 331 I HN 0.466 nan 8.210 nan 0.000 0.455 332 V N 1.108 120.944 119.914 -0.130 0.000 2.962 332 V HA 0.563 4.683 4.120 0.000 0.000 0.313 332 V C -0.468 175.573 176.094 -0.088 0.000 1.099 332 V CA -0.806 61.428 62.300 -0.111 0.000 0.971 332 V CB 1.856 33.606 31.823 -0.120 0.000 1.028 332 V HN 0.848 nan 8.190 nan 0.000 0.430 333 E N 2.001 122.181 120.200 -0.033 0.000 2.290 333 E HA 0.259 4.609 4.350 0.000 0.000 0.277 333 E C 0.430 177.041 176.600 0.019 0.000 1.035 333 E CA -0.357 56.072 56.400 0.048 0.000 0.873 333 E CB 1.395 31.224 29.700 0.215 0.000 1.029 333 E HN 0.631 nan 8.360 nan 0.000 0.419 334 K N 2.109 122.520 120.400 0.017 0.000 2.152 334 K HA -0.170 4.150 4.320 0.000 0.000 0.206 334 K C 0.921 177.542 176.600 0.034 0.000 1.048 334 K CA 1.421 57.710 56.287 0.003 0.000 0.933 334 K CB -0.002 32.500 32.500 0.003 0.000 0.721 334 K HN 0.520 nan 8.250 nan 0.000 0.447 335 D N -0.120 120.338 120.400 0.097 0.000 2.328 335 D HA -0.011 4.629 4.640 0.000 0.000 0.221 335 D C 0.530 176.962 176.300 0.219 0.000 1.072 335 D CA 0.015 54.098 54.000 0.139 0.000 0.850 335 D CB -0.181 40.701 40.800 0.138 0.000 0.922 335 D HN 0.033 nan 8.370 nan 0.000 0.516 336 M N 0.827 120.486 119.600 0.099 0.000 2.248 336 M HA 0.227 4.707 4.480 0.000 0.000 0.337 336 M C -2.103 174.164 176.300 -0.054 0.000 1.121 336 M CA -1.440 53.778 55.300 -0.137 0.000 1.155 336 M CB 0.348 32.716 32.600 -0.386 0.000 1.514 336 M HN -0.243 nan 8.290 nan 0.000 0.452 337 P HA -0.042 nan 4.420 nan 0.000 0.266 337 P C 0.108 177.373 177.300 -0.058 0.000 1.195 337 P CA 0.077 63.163 63.100 -0.025 0.000 0.768 337 P CB 0.422 32.116 31.700 -0.010 0.000 0.838 338 E N 1.844 122.022 120.200 -0.037 0.000 2.118 338 E HA -0.231 4.119 4.350 0.000 0.000 0.195 338 E C 1.340 177.910 176.600 -0.051 0.000 0.992 338 E CA 1.568 57.942 56.400 -0.044 0.000 0.804 338 E CB -0.436 29.247 29.700 -0.029 0.000 0.741 338 E HN 0.597 nan 8.360 nan 0.000 0.458 339 D N 0.030 120.404 120.400 -0.043 0.000 2.144 339 D HA -0.137 4.503 4.640 0.000 0.000 0.200 339 D C 1.968 178.230 176.300 -0.064 0.000 0.978 339 D CA 0.428 54.402 54.000 -0.043 0.000 0.833 339 D CB 0.018 40.800 40.800 -0.029 0.000 0.961 339 D HN 0.043 nan 8.370 nan 0.000 0.470 340 L N 0.853 122.023 121.223 -0.087 0.000 2.056 340 L HA -0.071 4.269 4.340 0.000 0.000 0.207 340 L C 1.887 178.668 176.870 -0.148 0.000 1.078 340 L CA 1.736 56.498 54.840 -0.129 0.000 0.749 340 L CB -0.456 41.492 42.059 -0.184 0.000 0.901 340 L HN -0.086 nan 8.230 nan 0.000 0.433 341 K N -0.734 119.584 120.400 -0.137 0.000 2.032 341 K HA -0.244 4.076 4.320 0.000 0.000 0.209 341 K C 2.316 178.859 176.600 -0.096 0.000 1.048 341 K CA 1.861 58.074 56.287 -0.124 0.000 0.927 341 K CB -0.329 32.110 32.500 -0.102 0.000 0.712 341 K HN 0.297 nan 8.250 nan 0.000 0.441 342 R N 1.285 121.740 120.500 -0.075 0.000 2.083 342 R HA -0.129 4.211 4.340 0.000 0.000 0.237 342 R C 2.273 178.540 176.300 -0.055 0.000 1.137 342 R CA 1.566 57.633 56.100 -0.055 0.000 0.951 342 R CB -0.021 30.253 30.300 -0.042 0.000 0.851 342 R HN 0.119 nan 8.270 nan 0.000 0.434 343 R N 0.050 120.509 120.500 -0.068 0.000 2.096 343 R HA -0.135 4.205 4.340 0.000 0.000 0.235 343 R C 2.306 178.545 176.300 -0.102 0.000 1.127 343 R CA 1.164 57.223 56.100 -0.068 0.000 0.968 343 R CB -0.377 29.882 30.300 -0.070 0.000 0.861 343 R HN 0.191 nan 8.270 nan 0.000 0.440 344 L N 0.661 121.791 121.223 -0.156 0.000 2.056 344 L HA -0.062 4.278 4.340 0.000 0.000 0.207 344 L C 2.214 179.028 176.870 -0.094 0.000 1.078 344 L CA 1.831 56.533 54.840 -0.230 0.000 0.749 344 L CB -0.686 41.213 42.059 -0.266 0.000 0.901 344 L HN 0.113 nan 8.230 nan 0.000 0.433 345 A N -0.802 121.983 122.820 -0.058 0.000 1.877 345 A HA -0.233 4.087 4.320 0.000 0.000 0.216 345 A C 2.025 179.620 177.584 0.018 0.000 1.186 345 A CA 1.936 53.966 52.037 -0.011 0.000 0.620 345 A CB -0.891 18.096 19.000 -0.022 0.000 0.822 345 A HN 0.491 nan 8.150 nan 0.000 0.443 346 D N -0.698 119.707 120.400 0.008 0.000 2.149 346 D HA -0.105 4.535 4.640 0.000 0.000 0.198 346 D C 2.238 178.579 176.300 0.069 0.000 0.990 346 D CA 1.549 55.569 54.000 0.032 0.000 0.839 346 D CB -0.315 40.499 40.800 0.023 0.000 0.948 346 D HN 0.389 nan 8.370 nan 0.000 0.460 347 S N -0.539 115.207 115.700 0.076 0.000 2.383 347 S HA -0.095 4.375 4.470 0.000 0.000 0.227 347 S C 2.118 176.839 174.600 0.201 0.000 1.026 347 S CA 0.588 58.886 58.200 0.163 0.000 0.981 347 S CB -0.207 63.109 63.200 0.194 0.000 0.818 347 S HN 0.028 nan 8.310 nan 0.000 0.472 348 V N 2.270 122.309 119.914 0.208 0.000 2.282 348 V HA -0.189 3.931 4.120 0.000 0.000 0.249 348 V C 2.766 178.942 176.094 0.137 0.000 1.057 348 V CA 1.923 64.324 62.300 0.168 0.000 1.032 348 V CB -0.620 31.284 31.823 0.136 0.000 0.645 348 V HN 0.524 nan 8.190 nan 0.000 0.447 349 Q N -0.478 119.386 119.800 0.106 0.000 2.123 349 Q HA -0.161 4.179 4.340 0.000 0.000 0.199 349 Q C 2.337 178.393 176.000 0.094 0.000 0.966 349 Q CA 1.298 57.156 55.803 0.092 0.000 0.845 349 Q CB -0.462 28.311 28.738 0.059 0.000 0.907 349 Q HN 0.616 nan 8.270 nan 0.000 0.439 350 R N 0.785 121.348 120.500 0.106 0.000 2.105 350 R HA -0.137 4.204 4.340 0.000 0.000 0.239 350 R C 2.076 178.411 176.300 0.058 0.000 1.135 350 R CA 1.990 58.176 56.100 0.145 0.000 0.967 350 R CB 0.033 30.453 30.300 0.199 0.000 0.861 350 R HN 0.405 nan 8.270 nan 0.000 0.442 351 T N -3.526 110.984 114.554 -0.074 0.000 3.021 351 T HA 0.077 4.427 4.350 0.000 0.000 0.245 351 T C 1.262 175.715 174.700 -0.410 0.000 1.028 351 T CA 0.340 62.207 62.100 -0.388 0.000 1.139 351 T CB 0.041 68.624 68.868 -0.476 0.000 0.884 351 T HN 0.182 nan 8.240 nan 0.000 0.457 352 F N 1.423 121.330 119.950 -0.071 0.000 2.729 352 F HA 0.566 5.093 4.527 0.000 0.000 0.315 352 F C 1.599 177.445 175.800 0.077 0.000 1.102 352 F CA -1.124 56.900 58.000 0.040 0.000 1.204 352 F CB 0.622 39.649 39.000 0.045 0.000 1.052 352 F HN 0.353 nan 8.300 nan 0.000 0.551 353 G N 0.703 109.598 108.800 0.159 0.000 2.494 353 G HA2 0.197 4.157 3.960 0.000 0.000 0.270 353 G HA3 0.197 4.157 3.960 0.000 0.000 0.270 353 G C -1.591 173.369 174.900 0.101 0.000 1.423 353 G CA -0.726 44.444 45.100 0.116 0.000 1.055 353 G HN -0.110 nan 8.290 nan 0.000 0.536 354 P HA -0.007 nan 4.420 nan 0.000 0.218 354 P C 0.974 178.318 177.300 0.074 0.000 1.148 354 P CA 2.026 65.166 63.100 0.067 0.000 0.822 354 P CB 0.217 31.938 31.700 0.035 0.000 0.784 355 A N -0.722 122.144 122.820 0.077 0.000 2.713 355 A HA 0.490 4.810 4.320 0.000 0.000 0.296 355 A C 0.959 178.616 177.584 0.122 0.000 1.255 355 A CA -0.248 51.845 52.037 0.093 0.000 0.955 355 A CB -0.791 18.261 19.000 0.086 0.000 1.149 355 A HN 0.156 nan 8.150 nan 0.000 0.538 356 G N 0.024 108.878 108.800 0.090 0.000 2.335 356 G HA2 0.322 4.283 3.960 0.000 0.000 0.268 356 G HA3 0.322 4.283 3.960 0.000 0.000 0.268 356 G C 0.597 175.516 174.900 0.031 0.000 1.228 356 G CA -0.079 45.036 45.100 0.025 0.000 0.968 356 G HN 0.649 nan 8.290 nan 0.000 0.459 357 F N 0.603 120.592 119.950 0.065 0.000 2.259 357 F HA 0.081 4.609 4.527 0.000 0.000 0.298 357 F C 1.720 177.528 175.800 0.013 0.000 1.088 357 F CA -0.120 57.901 58.000 0.034 0.000 1.358 357 F CB -0.273 38.737 39.000 0.017 0.000 1.040 357 F HN 0.469 nan 8.300 nan 0.000 0.505 358 W N 1.538 122.445 121.300 -0.656 0.000 2.378 358 W HA -0.033 4.627 4.660 0.000 0.000 0.313 358 W C 2.632 178.933 176.519 -0.362 0.000 1.197 358 W CA 1.696 58.689 57.345 -0.587 0.000 1.304 358 W CB -0.992 27.738 29.460 -1.217 0.000 1.148 358 W HN 0.140 nan 8.180 nan 0.000 0.494 359 E N 0.675 120.689 120.200 -0.310 0.000 2.118 359 E HA -0.233 4.117 4.350 0.000 0.000 0.195 359 E C 2.273 178.952 176.600 0.131 0.000 0.992 359 E CA 2.240 58.648 56.400 0.014 0.000 0.804 359 E CB -0.347 29.414 29.700 0.101 0.000 0.741 359 E HN 0.129 nan 8.360 nan 0.000 0.458 360 S N 0.161 115.913 115.700 0.087 0.000 2.399 360 S HA -0.195 4.275 4.470 0.000 0.000 0.231 360 S C 1.459 176.101 174.600 0.070 0.000 1.022 360 S CA 1.342 59.595 58.200 0.088 0.000 0.983 360 S CB -0.367 62.885 63.200 0.087 0.000 0.803 360 S HN 0.263 nan 8.310 nan 0.000 0.480 361 D N 1.920 122.365 120.400 0.075 0.000 2.218 361 D HA -0.060 4.580 4.640 0.000 0.000 0.204 361 D C 1.287 177.567 176.300 -0.035 0.000 0.976 361 D CA 1.099 55.093 54.000 -0.011 0.000 0.853 361 D CB -0.377 40.381 40.800 -0.070 0.000 0.939 361 D HN 0.549 nan 8.370 nan 0.000 0.481 362 D N -0.080 120.359 120.400 0.065 0.000 2.333 362 D HA 0.014 4.654 4.640 0.000 0.000 0.208 362 D C 1.511 177.838 176.300 0.046 0.000 0.984 362 D CA 0.019 54.060 54.000 0.067 0.000 0.873 362 D CB -0.054 40.861 40.800 0.192 0.000 0.935 362 D HN 0.313 nan 8.370 nan 0.000 0.521 363 N N 1.211 119.946 118.700 0.058 0.000 2.018 363 N HA -0.160 4.580 4.740 0.000 0.000 0.196 363 N C 1.200 176.723 175.510 0.020 0.000 1.043 363 N CA 1.151 54.231 53.050 0.049 0.000 0.856 363 N CB 0.112 38.630 38.487 0.052 0.000 1.042 363 N HN 0.118 nan 8.380 nan 0.000 0.423 364 D N 0.384 120.790 120.400 0.010 0.000 2.144 364 D HA -0.084 4.556 4.640 0.000 0.000 0.200 364 D C 1.382 177.681 176.300 -0.001 0.000 0.978 364 D CA 0.883 54.886 54.000 0.004 0.000 0.833 364 D CB -0.501 40.298 40.800 -0.000 0.000 0.961 364 D HN 0.370 nan 8.370 nan 0.000 0.470 365 N N 0.231 118.925 118.700 -0.009 0.000 2.043 365 N HA -0.114 4.627 4.740 0.000 0.000 0.193 365 N C 1.967 177.457 175.510 -0.034 0.000 1.037 365 N CA 1.081 54.121 53.050 -0.017 0.000 0.851 365 N CB -0.074 38.396 38.487 -0.028 0.000 1.027 365 N HN 0.101 nan 8.380 nan 0.000 0.422 366 M N 0.561 120.132 119.600 -0.049 0.000 2.236 366 M HA -0.063 4.417 4.480 0.000 0.000 0.266 366 M C 1.804 178.061 176.300 -0.072 0.000 1.070 366 M CA 1.175 56.420 55.300 -0.092 0.000 1.137 366 M CB 0.004 32.537 32.600 -0.113 0.000 1.378 366 M HN 0.136 nan 8.290 nan 0.000 0.426 367 E N -0.053 120.129 120.200 -0.029 0.000 2.047 367 E HA -0.171 4.179 4.350 0.000 0.000 0.191 367 E C 2.098 178.698 176.600 0.000 0.000 0.987 367 E CA 1.965 58.359 56.400 -0.011 0.000 0.799 367 E CB -0.222 29.482 29.700 0.008 0.000 0.752 367 E HN 0.594 nan 8.360 nan 0.000 0.449 368 T N -0.684 113.876 114.554 0.010 0.000 2.857 368 T HA 0.035 4.385 4.350 0.000 0.000 0.266 368 T C 2.149 176.886 174.700 0.062 0.000 1.048 368 T CA 0.917 63.034 62.100 0.028 0.000 1.139 368 T CB -0.168 68.716 68.868 0.028 0.000 0.874 368 T HN 0.135 nan 8.240 nan 0.000 0.455 369 A N 1.730 124.587 122.820 0.061 0.000 1.940 369 A HA -0.029 4.291 4.320 0.000 0.000 0.219 369 A C 2.698 180.422 177.584 0.233 0.000 1.176 369 A CA 2.044 54.170 52.037 0.148 0.000 0.631 369 A CB -1.110 17.917 19.000 0.045 0.000 0.814 369 A HN 0.553 nan 8.150 nan 0.000 0.446 370 S N -0.352 115.378 115.700 0.051 0.000 2.355 370 S HA -0.183 4.288 4.470 0.000 0.000 0.222 370 S C 2.095 176.742 174.600 0.078 0.000 1.031 370 S CA 1.539 59.766 58.200 0.045 0.000 0.993 370 S CB -0.340 62.824 63.200 -0.059 0.000 0.859 370 S HN 0.717 nan 8.310 nan 0.000 0.453 371 Q N 0.989 120.811 119.800 0.037 0.000 2.224 371 Q HA 0.020 4.361 4.340 0.000 0.000 0.203 371 Q C 1.573 177.557 176.000 -0.027 0.000 0.970 371 Q CA 0.757 56.567 55.803 0.011 0.000 0.865 371 Q CB -0.192 28.552 28.738 0.009 0.000 0.922 371 Q HN 0.382 nan 8.270 nan 0.000 0.445 372 N N 0.285 118.962 118.700 -0.037 0.000 2.381 372 N HA -0.092 4.648 4.740 0.000 0.000 0.182 372 N C 1.670 176.903 175.510 -0.462 0.000 1.025 372 N CA 1.170 54.120 53.050 -0.166 0.000 0.888 372 N CB -0.388 38.062 38.487 -0.061 0.000 0.965 372 N HN 0.332 nan 8.380 nan 0.000 0.438 373 G N 0.547 109.088 108.800 -0.431 0.000 2.498 373 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 373 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 373 G C 1.530 176.337 174.900 -0.155 0.000 1.119 373 G CA 0.480 45.361 45.100 -0.365 0.000 0.766 373 G HN 0.329 nan 8.290 nan 0.000 0.552 374 K N -0.071 120.272 120.400 -0.095 0.000 2.361 374 K HA 0.095 4.415 4.320 0.000 0.000 0.196 374 K C 0.606 177.188 176.600 -0.029 0.000 1.039 374 K CA 0.091 56.358 56.287 -0.033 0.000 1.001 374 K CB 0.246 32.744 32.500 -0.003 0.000 0.795 374 K HN 0.174 nan 8.250 nan 0.000 0.495 375 K N 0.851 121.211 120.400 -0.066 0.000 2.350 375 K HA -0.035 4.285 4.320 0.000 0.000 0.279 375 K C 0.406 177.010 176.600 0.006 0.000 1.027 375 K CA -0.124 56.154 56.287 -0.014 0.000 0.969 375 K CB 0.471 32.952 32.500 -0.032 0.000 0.954 375 K HN -0.023 nan 8.250 nan 0.000 0.474 376 Y N 2.792 123.069 120.300 -0.037 0.000 2.114 376 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 376 Y C 1.810 177.695 175.900 -0.026 0.000 1.165 376 Y CA 1.868 59.953 58.100 -0.026 0.000 1.148 376 Y CB 0.258 38.708 38.460 -0.017 0.000 0.972 376 Y HN 0.575 nan 8.280 nan 0.000 0.504 377 Q N -0.849 118.971 119.800 0.034 0.000 2.472 377 Q HA -0.025 4.315 4.340 0.000 0.000 0.208 377 Q C 1.923 177.875 176.000 -0.079 0.000 0.958 377 Q CA 1.103 56.886 55.803 -0.032 0.000 0.932 377 Q CB 0.170 28.947 28.738 0.066 0.000 1.007 377 Q HN 0.427 nan 8.270 nan 0.000 0.508 378 S N -0.387 115.255 115.700 -0.098 0.000 2.505 378 S HA 0.132 4.602 4.470 0.000 0.000 0.216 378 S C 1.619 176.152 174.600 -0.113 0.000 1.018 378 S CA -0.302 57.844 58.200 -0.091 0.000 0.911 378 S CB 0.421 63.525 63.200 -0.161 0.000 0.818 378 S HN 0.291 nan 8.310 nan 0.000 0.497 379 R N 1.689 122.095 120.500 -0.157 0.000 2.096 379 R HA -0.132 4.208 4.340 0.000 0.000 0.240 379 R C 1.334 177.590 176.300 -0.074 0.000 1.139 379 R CA 1.805 57.832 56.100 -0.121 0.000 0.952 379 R CB -0.249 29.965 30.300 -0.144 0.000 0.854 379 R HN 0.234 nan 8.270 nan 0.000 0.436 380 D N 0.089 120.427 120.400 -0.104 0.000 2.342 380 D HA 0.069 4.709 4.640 0.000 0.000 0.221 380 D C -0.511 175.761 176.300 -0.048 0.000 1.101 380 D CA -0.013 53.941 54.000 -0.076 0.000 0.837 380 D CB 0.354 41.092 40.800 -0.104 0.000 0.938 380 D HN -0.020 nan 8.370 nan 0.000 0.508 381 S N 0.009 115.697 115.700 -0.019 0.000 2.632 381 S HA 0.233 4.703 4.470 0.000 0.000 0.267 381 S C -0.394 174.198 174.600 -0.014 0.000 1.276 381 S CA -0.605 57.595 58.200 -0.001 0.000 0.998 381 S CB 0.925 64.151 63.200 0.044 0.000 0.953 381 S HN 0.147 nan 8.310 nan 0.000 0.547 382 D N 1.948 122.320 120.400 -0.046 0.000 2.349 382 D HA 0.295 4.935 4.640 0.000 0.000 0.232 382 D C -0.487 175.735 176.300 -0.130 0.000 1.071 382 D CA -0.264 53.682 54.000 -0.089 0.000 0.832 382 D CB 1.081 41.832 40.800 -0.083 0.000 1.086 382 D HN 0.297 nan 8.370 nan 0.000 0.504 383 L N 2.284 123.388 121.223 -0.199 0.000 2.410 383 L HA 0.222 4.562 4.340 0.000 0.000 0.273 383 L C 0.387 177.141 176.870 -0.194 0.000 1.152 383 L CA -0.303 54.392 54.840 -0.242 0.000 0.855 383 L CB 0.419 42.281 42.059 -0.329 0.000 1.129 383 L HN 0.169 nan 8.230 nan 0.000 0.463 384 L N 3.471 124.594 121.223 -0.166 0.000 2.289 384 L HA 0.342 4.682 4.340 0.000 0.000 0.285 384 L C 0.289 177.045 176.870 -0.190 0.000 1.049 384 L CA -0.148 54.601 54.840 -0.151 0.000 0.804 384 L CB 1.458 43.449 42.059 -0.114 0.000 1.195 384 L HN 0.717 nan 8.230 nan 0.000 0.428 385 S N -0.439 115.152 115.700 -0.181 0.000 2.399 385 S HA 0.125 4.595 4.470 0.000 0.000 0.198 385 S C 0.254 174.778 174.600 -0.128 0.000 1.294 385 S CA -0.802 57.264 58.200 -0.224 0.000 1.237 385 S CB -0.200 62.896 63.200 -0.173 0.000 1.286 385 S HN 0.754 nan 8.310 nan 0.000 0.404 386 N N 0.736 119.371 118.700 -0.108 0.000 2.236 386 N HA 0.095 4.835 4.740 0.000 0.000 0.196 386 N C 0.212 175.736 175.510 0.024 0.000 1.114 386 N CA -0.428 52.593 53.050 -0.049 0.000 0.859 386 N CB -0.275 38.173 38.487 -0.066 0.000 0.982 386 N HN 0.506 nan 8.380 nan 0.000 0.493 387 L N 1.557 122.762 121.223 -0.029 0.000 2.534 387 L HA 0.359 4.699 4.340 0.000 0.000 0.271 387 L C 1.220 178.098 176.870 0.013 0.000 1.178 387 L CA 1.361 56.179 54.840 -0.038 0.000 0.907 387 L CB -0.472 41.517 42.059 -0.117 0.000 1.164 387 L HN 0.555 nan 8.230 nan 0.000 0.482 388 G N 3.655 112.470 108.800 0.025 0.000 2.175 388 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 388 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 388 G C 0.235 175.184 174.900 0.082 0.000 0.982 388 G CA 0.110 45.231 45.100 0.035 0.000 0.641 388 G HN 0.717 nan 8.290 nan 0.000 0.527 389 F N 1.800 121.740 119.950 -0.016 0.000 2.578 389 F HA 0.430 4.957 4.527 0.000 0.000 0.376 389 F C 1.503 177.299 175.800 -0.007 0.000 1.085 389 F CA 1.294 59.291 58.000 -0.004 0.000 1.260 389 F CB 0.812 39.809 39.000 -0.006 0.000 1.095 389 F HN 1.155 nan 8.300 nan 0.000 0.573 390 G N 4.186 112.456 108.800 -0.883 0.000 2.175 390 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 390 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 390 G C 0.576 175.302 174.900 -0.289 0.000 0.982 390 G CA 0.350 45.066 45.100 -0.639 0.000 0.641 390 G HN 0.669 nan 8.290 nan 0.000 0.527 391 E N 0.156 120.243 120.200 -0.188 0.000 2.562 391 E HA 0.146 4.496 4.350 0.000 0.000 0.214 391 E C -0.314 176.251 176.600 -0.058 0.000 0.979 391 E CA -0.448 55.895 56.400 -0.095 0.000 1.002 391 E CB 0.662 30.329 29.700 -0.055 0.000 1.048 391 E HN 0.436 nan 8.360 nan 0.000 0.488 392 D N 1.585 121.948 120.400 -0.062 0.000 2.339 392 D HA 0.166 4.806 4.640 0.000 0.000 0.245 392 D C 0.188 176.484 176.300 -0.006 0.000 1.115 392 D CA -0.030 53.967 54.000 -0.005 0.000 0.917 392 D CB 1.969 42.792 40.800 0.038 0.000 1.192 392 D HN -0.075 nan 8.370 nan 0.000 0.428 393 V N -0.824 119.106 119.914 0.027 0.000 3.126 393 V HA 0.703 4.824 4.120 0.000 0.000 0.314 393 V C -1.284 174.853 176.094 0.071 0.000 1.138 393 V CA -0.882 61.435 62.300 0.028 0.000 1.034 393 V CB 1.990 33.819 31.823 0.010 0.000 1.075 393 V HN 0.499 nan 8.190 nan 0.000 0.442 394 Y N 0.337 120.570 120.300 -0.112 0.000 2.512 394 Y HA 0.696 5.247 4.550 0.000 0.000 0.348 394 Y C 0.703 176.486 175.900 -0.194 0.000 0.990 394 Y CA 0.130 58.111 58.100 -0.199 0.000 1.033 394 Y CB 2.090 40.305 38.460 -0.408 0.000 1.259 394 Y HN 1.709 nan 8.280 nan 0.000 0.461 395 G N 3.290 111.417 108.800 -1.123 0.000 2.147 395 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 395 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 395 G C -0.274 174.403 174.900 -0.372 0.000 1.005 395 G CA 0.250 44.889 45.100 -0.768 0.000 0.713 395 G HN 0.907 nan 8.290 nan 0.000 0.515 396 D N -0.481 119.750 120.400 -0.281 0.000 2.449 396 D HA 0.530 5.170 4.640 0.000 0.000 0.236 396 D C 1.689 177.873 176.300 -0.194 0.000 1.149 396 D CA 0.858 54.766 54.000 -0.154 0.000 0.878 396 D CB 0.504 41.281 40.800 -0.038 0.000 1.198 396 D HN 0.494 nan 8.370 nan 0.000 0.446 397 A N 2.445 125.176 122.820 -0.148 0.000 2.067 397 A HA -0.032 4.289 4.320 0.000 0.000 0.219 397 A C 1.710 179.154 177.584 -0.233 0.000 1.158 397 A CA 1.134 53.072 52.037 -0.165 0.000 0.661 397 A CB -0.009 18.926 19.000 -0.109 0.000 0.801 397 A HN 0.445 nan 8.150 nan 0.000 0.452 398 V N -2.925 116.806 119.914 -0.305 0.000 3.013 398 V HA 0.137 4.257 4.120 0.000 0.000 0.238 398 V C 0.023 175.614 176.094 -0.838 0.000 1.161 398 V CA 0.311 62.285 62.300 -0.542 0.000 1.170 398 V CB -0.268 31.161 31.823 -0.655 0.000 0.917 398 V HN 0.488 nan 8.190 nan 0.000 0.478 399 Y N 2.718 122.872 120.300 -0.243 0.000 2.345 399 Y HA 0.564 5.115 4.550 0.000 0.000 0.331 399 Y C -2.462 173.257 175.900 -0.301 0.000 0.959 399 Y CA -2.801 55.122 58.100 -0.295 0.000 1.204 399 Y CB 1.380 39.904 38.460 0.105 0.000 1.135 399 Y HN 0.121 nan 8.280 nan 0.000 0.477 400 P HA 0.519 nan 4.420 nan 0.000 0.278 400 P C 0.298 177.666 177.300 0.112 0.000 1.258 400 P CA 0.155 63.110 63.100 -0.242 0.000 0.811 400 P CB 1.927 33.377 31.700 -0.417 0.000 1.063 401 G N -0.643 108.202 108.800 0.076 0.000 2.610 401 G HA2 -0.114 3.846 3.960 0.000 0.000 0.304 401 G HA3 -0.114 3.846 3.960 0.000 0.000 0.304 401 G C -1.159 173.941 174.900 0.332 0.000 1.309 401 G CA -0.599 44.702 45.100 0.334 0.000 0.906 401 G HN 0.461 nan 8.290 nan 0.000 0.521 402 V N 0.307 120.485 119.914 0.439 0.000 2.455 402 V HA 0.484 4.604 4.120 0.000 0.000 0.273 402 V C 0.609 176.817 176.094 0.191 0.000 1.045 402 V CA -0.191 62.283 62.300 0.290 0.000 0.976 402 V CB 0.946 32.930 31.823 0.269 0.000 0.993 402 V HN 0.876 nan 8.190 nan 0.000 0.475 403 V N 4.214 124.206 119.914 0.130 0.000 2.588 403 V HA 0.703 4.823 4.120 0.000 0.000 0.304 403 V C 0.505 176.636 176.094 0.061 0.000 1.042 403 V CA -0.474 61.881 62.300 0.091 0.000 0.877 403 V CB 2.110 34.000 31.823 0.113 0.000 0.996 403 V HN 0.893 nan 8.190 nan 0.000 0.425 404 G N 2.617 111.440 108.800 0.039 0.000 2.384 404 G HA2 0.442 4.402 3.960 0.000 0.000 0.316 404 G HA3 0.442 4.402 3.960 0.000 0.000 0.316 404 G C -0.105 174.798 174.900 0.005 0.000 1.160 404 G CA -0.586 44.529 45.100 0.024 0.000 0.936 404 G HN 0.702 nan 8.290 nan 0.000 0.455 405 K N 2.026 122.434 120.400 0.013 0.000 3.006 405 K HA 0.226 4.546 4.320 0.000 0.000 0.262 405 K C -0.013 176.599 176.600 0.019 0.000 1.289 405 K CA -0.059 56.236 56.287 0.014 0.000 1.245 405 K CB -0.054 32.472 32.500 0.043 0.000 1.614 405 K HN 0.559 nan 8.250 nan 0.000 0.322 406 S N -1.919 113.783 115.700 0.003 0.000 2.537 406 S HA 0.451 4.922 4.470 0.000 0.000 0.270 406 S C 0.516 175.108 174.600 -0.013 0.000 1.142 406 S CA -0.943 57.260 58.200 0.005 0.000 0.870 406 S CB 1.792 64.988 63.200 -0.006 0.000 1.112 406 S HN 0.163 nan 8.310 nan 0.000 0.466 407 A N 1.329 124.146 122.820 -0.006 0.000 1.968 407 A HA 0.347 4.668 4.320 0.000 0.000 0.217 407 A C 0.680 178.249 177.584 -0.025 0.000 1.169 407 A CA 0.741 52.763 52.037 -0.026 0.000 0.638 407 A CB -0.533 18.463 19.000 -0.006 0.000 0.812 407 A HN 0.801 nan 8.150 nan 0.000 0.446 408 I N -0.836 119.720 120.570 -0.024 0.000 2.389 408 I HA 0.605 4.775 4.170 0.000 0.000 0.288 408 I C 0.425 176.506 176.117 -0.061 0.000 0.999 408 I CA -0.234 61.048 61.300 -0.030 0.000 1.129 408 I CB 1.798 39.764 38.000 -0.057 0.000 1.288 408 I HN 0.266 nan 8.210 nan 0.000 0.444 409 G N 4.164 112.955 108.800 -0.016 0.000 2.490 409 G HA2 0.336 4.296 3.960 0.000 0.000 0.308 409 G HA3 0.336 4.296 3.960 0.000 0.000 0.308 409 G C -0.777 174.164 174.900 0.068 0.000 1.286 409 G CA -0.392 44.695 45.100 -0.021 0.000 0.825 409 G HN 0.527 nan 8.290 nan 0.000 0.479 410 E N -0.391 119.850 120.200 0.067 0.000 2.734 410 E HA 0.181 4.531 4.350 0.000 0.000 0.211 410 E C 1.454 178.189 176.600 0.224 0.000 0.991 410 E CA 0.078 56.559 56.400 0.136 0.000 1.065 410 E CB 0.834 30.449 29.700 -0.141 0.000 1.047 410 E HN 0.361 nan 8.360 nan 0.000 0.470 411 T N 0.273 114.934 114.554 0.179 0.000 2.653 411 T HA -0.204 4.147 4.350 0.000 0.000 0.268 411 T C 1.960 176.793 174.700 0.221 0.000 1.035 411 T CA 1.835 64.045 62.100 0.184 0.000 1.154 411 T CB -0.098 68.846 68.868 0.127 0.000 0.862 411 T HN 0.085 nan 8.240 nan 0.000 0.441 412 S N 0.013 115.839 115.700 0.209 0.000 2.436 412 S HA 0.018 4.488 4.470 0.000 0.000 0.228 412 S C 1.721 176.450 174.600 0.214 0.000 1.014 412 S CA 0.485 58.785 58.200 0.166 0.000 0.950 412 S CB -0.399 62.840 63.200 0.064 0.000 0.784 412 S HN 0.517 nan 8.310 nan 0.000 0.504 413 Y N 2.149 122.523 120.300 0.124 0.000 2.145 413 Y HA -0.082 4.468 4.550 0.000 0.000 0.286 413 Y C 2.579 178.662 175.900 0.306 0.000 1.145 413 Y CA 1.139 59.353 58.100 0.190 0.000 1.148 413 Y CB -0.283 38.297 38.460 0.200 0.000 0.981 413 Y HN 0.124 nan 8.280 nan 0.000 0.507 414 R N -0.660 120.090 120.500 0.418 0.000 2.081 414 R HA -0.127 4.214 4.340 0.000 0.000 0.235 414 R C 2.602 179.085 176.300 0.305 0.000 1.131 414 R CA 1.215 57.509 56.100 0.324 0.000 0.960 414 R CB -0.965 29.478 30.300 0.238 0.000 0.856 414 R HN 0.443 nan 8.270 nan 0.000 0.436 415 G N 0.454 109.425 108.800 0.285 0.000 2.408 415 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 415 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 415 G C 1.238 176.261 174.900 0.204 0.000 1.150 415 G CA 0.229 45.475 45.100 0.243 0.000 0.776 415 G HN 0.253 nan 8.290 nan 0.000 0.542 416 F N 0.454 120.450 119.950 0.076 0.000 2.075 416 F HA -0.046 4.481 4.527 0.000 0.000 0.297 416 F C 2.452 178.279 175.800 0.045 0.000 1.113 416 F CA 1.432 59.448 58.000 0.027 0.000 1.218 416 F CB -0.134 38.773 39.000 -0.154 0.000 0.984 416 F HN 0.200 nan 8.300 nan 0.000 0.472 417 Y N -0.301 120.240 120.300 0.403 0.000 2.373 417 Y HA -0.095 4.456 4.550 0.000 0.000 0.293 417 Y C 2.696 178.727 175.900 0.218 0.000 1.129 417 Y CA 1.089 59.366 58.100 0.295 0.000 1.226 417 Y CB -0.425 38.196 38.460 0.268 0.000 1.000 417 Y HN -0.027 nan 8.280 nan 0.000 0.549 418 R N 0.757 121.420 120.500 0.272 0.000 2.083 418 R HA -0.207 4.133 4.340 0.000 0.000 0.237 418 R C 2.313 178.658 176.300 0.075 0.000 1.137 418 R CA 1.439 57.630 56.100 0.152 0.000 0.951 418 R CB -0.488 29.889 30.300 0.128 0.000 0.851 418 R HN 0.340 nan 8.270 nan 0.000 0.434 419 A N 0.109 122.931 122.820 0.003 0.000 1.902 419 A HA -0.224 4.096 4.320 0.000 0.000 0.217 419 A C 2.050 179.677 177.584 0.073 0.000 1.181 419 A CA 1.382 53.377 52.037 -0.070 0.000 0.623 419 A CB -0.946 17.785 19.000 -0.448 0.000 0.818 419 A HN 0.614 nan 8.150 nan 0.000 0.443 420 Y N 0.462 120.771 120.300 0.015 0.000 2.128 420 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 420 Y C 2.586 178.611 175.900 0.209 0.000 1.154 420 Y CA 2.670 60.902 58.100 0.221 0.000 1.149 420 Y CB -0.423 38.150 38.460 0.188 0.000 0.976 420 Y HN 0.412 nan 8.280 nan 0.000 0.505 421 Q N 0.600 120.536 119.800 0.226 0.000 2.084 421 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 421 Q C 2.282 178.285 176.000 0.004 0.000 0.978 421 Q CA 2.000 57.858 55.803 0.091 0.000 0.844 421 Q CB -0.721 28.113 28.738 0.161 0.000 0.898 421 Q HN 0.541 nan 8.270 nan 0.000 0.426 422 A N -0.130 122.680 122.820 -0.018 0.000 1.933 422 A HA -0.222 4.098 4.320 0.000 0.000 0.218 422 A C 1.940 179.512 177.584 -0.019 0.000 1.175 422 A CA 1.683 53.650 52.037 -0.117 0.000 0.628 422 A CB -0.883 17.870 19.000 -0.411 0.000 0.814 422 A HN 0.547 nan 8.150 nan 0.000 0.444 423 H N -0.892 118.251 119.070 0.121 0.000 2.333 423 H HA -0.041 4.515 4.556 0.000 0.000 0.302 423 H C 2.334 177.585 175.328 -0.129 0.000 1.075 423 H CA 1.710 57.738 56.048 -0.033 0.000 1.348 423 H CB -0.512 29.142 29.762 -0.180 0.000 1.393 423 H HN 0.263 nan 8.280 nan 0.000 0.509 424 V N 1.392 121.262 119.914 -0.073 0.000 2.568 424 V HA -0.192 3.928 4.120 0.000 0.000 0.253 424 V C 2.223 178.402 176.094 0.142 0.000 1.072 424 V CA 2.035 64.298 62.300 -0.062 0.000 1.084 424 V CB -0.530 31.151 31.823 -0.236 0.000 0.676 424 V HN 0.496 nan 8.190 nan 0.000 0.469 425 S N -2.146 113.602 115.700 0.079 0.000 2.577 425 S HA 0.198 4.669 4.470 0.000 0.000 0.219 425 S C 0.645 175.292 174.600 0.078 0.000 0.962 425 S CA -0.256 58.004 58.200 0.099 0.000 0.921 425 S CB 0.239 63.473 63.200 0.057 0.000 0.789 425 S HN 0.380 nan 8.310 nan 0.000 0.497 426 S N 0.758 116.497 115.700 0.065 0.000 2.532 426 S HA 0.529 4.999 4.470 0.000 0.000 0.301 426 S C 0.400 175.019 174.600 0.032 0.000 1.083 426 S CA -0.784 57.443 58.200 0.046 0.000 1.025 426 S CB 1.960 65.186 63.200 0.043 0.000 1.056 426 S HN 0.270 nan 8.310 nan 0.000 0.494 427 S N 1.775 117.492 115.700 0.029 0.000 2.517 427 S HA 0.165 4.635 4.470 0.000 0.000 0.214 427 S C 0.267 174.862 174.600 -0.009 0.000 0.991 427 S CA -0.102 58.107 58.200 0.015 0.000 0.906 427 S CB -0.298 62.920 63.200 0.030 0.000 0.789 427 S HN 0.862 nan 8.310 nan 0.000 0.513 428 N N -1.955 116.744 118.700 -0.002 0.000 3.227 428 N HA 0.197 4.937 4.740 0.000 0.000 0.241 428 N C -0.451 175.090 175.510 0.053 0.000 1.480 428 N CA -0.927 52.130 53.050 0.012 0.000 0.886 428 N CB -0.322 38.210 38.487 0.075 0.000 1.406 428 N HN -0.023 nan 8.380 nan 0.000 0.514 429 W N -0.253 121.118 121.300 0.118 0.000 2.363 429 W HA 0.063 4.723 4.660 0.000 0.000 0.296 429 W C 2.313 178.956 176.519 0.207 0.000 1.212 429 W CA 2.102 59.551 57.345 0.175 0.000 1.260 429 W CB -0.246 29.279 29.460 0.109 0.000 1.131 429 W HN 0.798 nan 8.180 nan 0.000 0.530 430 A N 0.204 123.237 122.820 0.355 0.000 1.902 430 A HA -0.244 4.077 4.320 0.000 0.000 0.217 430 A C 1.759 179.472 177.584 0.216 0.000 1.181 430 A CA 1.895 54.084 52.037 0.254 0.000 0.623 430 A CB -0.728 18.369 19.000 0.162 0.000 0.818 430 A HN 0.382 nan 8.150 nan 0.000 0.443 431 E N -1.504 118.795 120.200 0.165 0.000 2.106 431 E HA -0.152 4.198 4.350 0.000 0.000 0.192 431 E C 1.765 178.437 176.600 0.120 0.000 0.984 431 E CA 1.139 57.607 56.400 0.113 0.000 0.806 431 E CB -0.262 29.474 29.700 0.061 0.000 0.750 431 E HN 0.722 nan 8.360 nan 0.000 0.458 432 F N 2.445 122.389 119.950 -0.009 0.000 2.126 432 F HA -0.208 4.319 4.527 0.000 0.000 0.299 432 F C 2.143 177.938 175.800 -0.008 0.000 1.096 432 F CA 1.363 59.290 58.000 -0.121 0.000 1.255 432 F CB 0.159 38.966 39.000 -0.320 0.000 0.997 432 F HN -0.114 nan 8.300 nan 0.000 0.479 433 E N -0.517 119.836 120.200 0.255 0.000 2.077 433 E HA -0.263 4.088 4.350 0.000 0.000 0.193 433 E C 2.286 178.885 176.600 -0.002 0.000 0.989 433 E CA 1.381 57.875 56.400 0.157 0.000 0.800 433 E CB -1.003 28.877 29.700 0.299 0.000 0.746 433 E HN 0.611 nan 8.360 nan 0.000 0.452 434 H N 0.473 119.523 119.070 -0.032 0.000 2.353 434 H HA -0.024 4.533 4.556 0.000 0.000 0.300 434 H C 1.634 176.885 175.328 -0.129 0.000 1.090 434 H CA 1.564 57.579 56.048 -0.056 0.000 1.327 434 H CB 0.239 29.988 29.762 -0.022 0.000 1.383 434 H HN 0.105 nan 8.280 nan 0.000 0.508 435 A N -0.365 122.379 122.820 -0.126 0.000 2.209 435 A HA 0.009 4.329 4.320 0.000 0.000 0.212 435 A C 1.927 179.293 177.584 -0.364 0.000 1.158 435 A CA 1.038 52.938 52.037 -0.229 0.000 0.742 435 A CB 0.008 18.869 19.000 -0.230 0.000 0.790 435 A HN 0.349 nan 8.150 nan 0.000 0.472 436 S N -0.729 114.708 115.700 -0.438 0.000 2.730 436 S HA 0.040 4.511 4.470 0.000 0.000 0.244 436 S C 1.574 176.074 174.600 -0.166 0.000 1.022 436 S CA 0.375 58.327 58.200 -0.412 0.000 1.014 436 S CB 0.274 62.990 63.200 -0.805 0.000 0.963 436 S HN 0.785 nan 8.310 nan 0.000 0.540 437 S N 1.679 117.270 115.700 -0.182 0.000 2.474 437 S HA -0.080 4.390 4.470 0.000 0.000 0.235 437 S C 1.345 175.856 174.600 -0.148 0.000 0.997 437 S CA 1.160 59.286 58.200 -0.123 0.000 0.949 437 S CB -0.622 62.469 63.200 -0.180 0.000 0.766 437 S HN 0.507 nan 8.310 nan 0.000 0.517 438 T N -1.612 112.825 114.554 -0.196 0.000 3.355 438 T HA 0.274 4.624 4.350 0.000 0.000 0.276 438 T C 1.161 175.641 174.700 -0.367 0.000 1.003 438 T CA -0.526 61.376 62.100 -0.330 0.000 0.943 438 T CB -0.694 68.010 68.868 -0.273 0.000 1.158 438 T HN 0.651 nan 8.240 nan 0.000 0.513 439 W N 2.744 123.823 121.300 -0.368 0.000 2.335 439 W HA -0.246 4.414 4.660 0.000 0.000 0.311 439 W C 1.426 177.802 176.519 -0.238 0.000 1.213 439 W CA 1.745 58.921 57.345 -0.281 0.000 1.274 439 W CB -1.414 27.888 29.460 -0.263 0.000 1.148 439 W HN 0.700 nan 8.180 nan 0.000 0.498 440 H N -0.105 118.091 119.070 -1.458 0.000 2.436 440 H HA 0.070 4.626 4.556 0.000 0.000 0.294 440 H C 1.914 176.848 175.328 -0.658 0.000 1.048 440 H CA 2.106 57.295 56.048 -1.431 0.000 1.353 440 H CB -1.117 27.232 29.762 -2.355 0.000 1.414 440 H HN -0.092 nan 8.280 nan 0.000 0.536 441 T N 0.533 114.635 114.554 -0.754 0.000 2.746 441 T HA -0.206 4.144 4.350 0.000 0.000 0.267 441 T C 1.756 176.344 174.700 -0.186 0.000 1.039 441 T CA 1.630 63.510 62.100 -0.367 0.000 1.142 441 T CB -0.211 68.422 68.868 -0.391 0.000 0.866 441 T HN 0.594 nan 8.240 nan 0.000 0.444 442 E N 0.533 120.625 120.200 -0.180 0.000 2.110 442 E HA -0.097 4.254 4.350 0.000 0.000 0.193 442 E C 1.995 178.632 176.600 0.062 0.000 0.988 442 E CA 0.857 57.230 56.400 -0.044 0.000 0.804 442 E CB -0.155 29.521 29.700 -0.039 0.000 0.745 442 E HN 0.450 nan 8.360 nan 0.000 0.458 443 L N 0.084 121.332 121.223 0.042 0.000 2.313 443 L HA -0.037 4.303 4.340 0.000 0.000 0.214 443 L C 2.342 179.309 176.870 0.162 0.000 1.119 443 L CA 1.337 56.270 54.840 0.155 0.000 0.809 443 L CB -0.053 42.095 42.059 0.149 0.000 0.933 443 L HN 0.258 nan 8.230 nan 0.000 0.449 444 T N -4.305 110.270 114.554 0.035 0.000 3.069 444 T HA 0.134 4.485 4.350 0.000 0.000 0.252 444 T C 0.762 175.384 174.700 -0.130 0.000 1.053 444 T CA -0.483 61.590 62.100 -0.045 0.000 0.964 444 T CB 0.003 68.854 68.868 -0.028 0.000 1.005 444 T HN 0.057 nan 8.240 nan 0.000 0.532 445 K N 2.282 122.655 120.400 -0.045 0.000 2.339 445 K HA 0.259 4.579 4.320 0.000 0.000 0.260 445 K C 0.740 177.108 176.600 -0.386 0.000 0.989 445 K CA 0.491 56.743 56.287 -0.058 0.000 0.888 445 K CB 0.188 32.795 32.500 0.179 0.000 0.983 445 K HN 0.507 nan 8.250 nan 0.000 0.515 446 T N 0.000 114.421 114.554 -0.221 0.000 3.816 446 T HA 0.000 4.350 4.350 0.000 0.000 0.228 446 T CA 0.000 61.930 62.100 -0.284 0.000 1.349 446 T CB 0.000 68.770 68.868 -0.164 0.000 0.612 446 T HN 0.000 nan 8.240 nan 0.000 0.658