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 1eg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYNNKILVS ESGLSQKHLI HGDEELFQHE LKTIFARNWL FLTHDSLIPA DATA SEQUENCE PGDYVTAKMG IDEVIVSRQN DGSIRAFLNV CRHRGKTLVS VEAGNAKGFV DATA SEQUENCE CSYHGWGFGS NGELQSVPFE KDLYGESLNK KCLGLKEVAR VESFHGFIYG DATA SEQUENCE CFDQEAPPLM DYLGDAAWYL EPMFKHSGGL ELVGPPGKVV IKANWKAPAE DATA SEQUENCE NFVGDAYHVG WTHASSLRSG ESIFSSLAGN AALPPEGAGL QMTSKYGSGM DATA SEQUENCE GVLWDGYSGV HSADLVPELM AFGGAKQERL NKEIGDVRAR IYRSHLNCTV DATA SEQUENCE FPNNSMLTCS GVFKVWNPID ANTTEVWTYA IVEKDMPEDL KRRLADSVQR DATA SEQUENCE TFGPAGFWES DDNDNMETAS QNGKKYQSRD SDLLSNLGFG EDVYGDAVYP DATA SEQUENCE GVVGKSAIGE TSYRGFYRAY QAHVSSSNWA EFEHASSTWH TELTKTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.899 176.300 -0.669 0.000 1.140 1 M CA 0.000 55.035 55.300 -0.442 0.000 0.988 1 M CB 0.000 32.332 32.600 -0.446 0.000 1.302 2 N N 3.705 122.144 118.700 -0.435 0.000 2.437 2 N HA 0.252 4.993 4.740 0.000 0.000 0.243 2 N C -0.559 174.757 175.510 -0.322 0.000 1.041 2 N CA 0.086 52.932 53.050 -0.340 0.000 0.940 2 N CB 0.242 38.633 38.487 -0.161 0.000 1.133 2 N HN 0.766 nan 8.380 nan 0.000 0.506 3 Y N 2.354 122.577 120.300 -0.128 0.000 2.561 3 Y HA 0.014 4.564 4.550 0.000 0.000 0.291 3 Y C 1.594 177.474 175.900 -0.033 0.000 1.141 3 Y CA 0.344 58.377 58.100 -0.111 0.000 1.303 3 Y CB 0.054 38.361 38.460 -0.255 0.000 1.015 3 Y HN 0.552 nan 8.280 nan 0.000 0.547 4 N N 0.009 118.753 118.700 0.074 0.000 2.216 4 N HA -0.142 4.598 4.740 0.000 0.000 0.183 4 N C 1.222 176.751 175.510 0.031 0.000 1.017 4 N CA 1.297 54.381 53.050 0.056 0.000 0.861 4 N CB -0.018 38.489 38.487 0.033 0.000 0.986 4 N HN 0.284 nan 8.380 nan 0.000 0.428 5 N N 0.194 118.895 118.700 0.003 0.000 2.454 5 N HA -0.009 4.731 4.740 0.000 0.000 0.177 5 N C 0.116 175.622 175.510 -0.008 0.000 1.049 5 N CA 0.253 53.299 53.050 -0.007 0.000 0.887 5 N CB 0.074 38.546 38.487 -0.025 0.000 1.095 5 N HN 0.047 nan 8.380 nan 0.000 0.446 6 K N 2.004 122.392 120.400 -0.019 0.000 2.447 6 K HA 0.107 4.427 4.320 0.000 0.000 0.281 6 K C -0.274 176.342 176.600 0.026 0.000 1.031 6 K CA 0.212 56.492 56.287 -0.012 0.000 1.019 6 K CB -0.031 32.448 32.500 -0.035 0.000 0.918 6 K HN 0.054 nan 8.250 nan 0.000 0.476 7 I N 7.828 128.407 120.570 0.014 0.000 2.278 7 I HA -0.013 4.157 4.170 0.000 0.000 0.300 7 I C 0.838 176.975 176.117 0.034 0.000 1.174 7 I CA -0.054 61.259 61.300 0.022 0.000 1.347 7 I CB 0.068 38.069 38.000 0.002 0.000 1.473 7 I HN 0.624 nan 8.210 nan 0.000 0.595 8 L N 5.317 126.585 121.223 0.076 0.000 2.209 8 L HA 0.091 4.432 4.340 0.000 0.000 0.207 8 L C 0.473 177.381 176.870 0.064 0.000 1.094 8 L CA 0.751 55.648 54.840 0.096 0.000 0.790 8 L CB 0.064 42.243 42.059 0.199 0.000 0.932 8 L HN 0.296 nan 8.230 nan 0.000 0.447 9 V N -0.138 119.827 119.914 0.085 0.000 2.448 9 V HA 0.250 4.370 4.120 0.000 0.000 0.295 9 V C 0.206 176.313 176.094 0.022 0.000 1.025 9 V CA -0.820 61.513 62.300 0.056 0.000 0.859 9 V CB 1.643 33.563 31.823 0.163 0.000 0.988 9 V HN 0.258 nan 8.190 nan 0.000 0.431 10 S N 2.989 118.675 115.700 -0.023 0.000 2.614 10 S HA 0.342 4.813 4.470 0.000 0.000 0.265 10 S C 0.090 174.664 174.600 -0.043 0.000 1.303 10 S CA -0.496 57.680 58.200 -0.041 0.000 1.000 10 S CB 0.809 63.967 63.200 -0.070 0.000 0.935 10 S HN 0.854 nan 8.310 nan 0.000 0.551 11 E N 0.296 120.465 120.200 -0.051 0.000 2.502 11 E HA 0.041 4.391 4.350 0.000 0.000 0.261 11 E C -0.177 176.366 176.600 -0.094 0.000 0.974 11 E CA 0.754 57.123 56.400 -0.051 0.000 0.936 11 E CB -0.140 29.534 29.700 -0.043 0.000 0.926 11 E HN 0.800 nan 8.360 nan 0.000 0.459 12 S N 2.265 117.933 115.700 -0.054 0.000 3.361 12 S HA -0.198 4.272 4.470 0.000 0.000 0.288 12 S C 0.822 175.380 174.600 -0.071 0.000 1.269 12 S CA 0.755 58.920 58.200 -0.058 0.000 0.976 12 S CB -1.928 61.166 63.200 -0.177 0.000 1.162 12 S HN 1.298 nan 8.310 nan 0.000 0.643 13 G N 0.104 108.896 108.800 -0.013 0.000 2.203 13 G HA2 -0.351 3.609 3.960 0.000 0.000 0.263 13 G HA3 -0.351 3.609 3.960 0.000 0.000 0.263 13 G C 0.536 175.414 174.900 -0.037 0.000 1.012 13 G CA 0.592 45.727 45.100 0.058 0.000 0.749 13 G HN 0.660 nan 8.290 nan 0.000 0.512 14 L N -0.043 121.081 121.223 -0.166 0.000 2.217 14 L HA 0.203 4.543 4.340 0.000 0.000 0.211 14 L C 1.620 178.393 176.870 -0.162 0.000 1.107 14 L CA 1.454 56.151 54.840 -0.237 0.000 0.783 14 L CB -0.199 41.646 42.059 -0.356 0.000 0.919 14 L HN 0.700 nan 8.230 nan 0.000 0.442 15 S N -1.855 113.763 115.700 -0.137 0.000 2.565 15 S HA 0.636 5.107 4.470 0.000 0.000 0.269 15 S C -1.216 173.284 174.600 -0.167 0.000 1.153 15 S CA -1.039 57.071 58.200 -0.151 0.000 0.835 15 S CB 2.335 65.457 63.200 -0.130 0.000 1.122 15 S HN -0.012 nan 8.310 nan 0.000 0.462 16 Q N 0.909 120.568 119.800 -0.235 0.000 2.397 16 Q HA 0.590 4.930 4.340 0.000 0.000 0.275 16 Q C -1.223 174.652 176.000 -0.208 0.000 1.090 16 Q CA -0.937 54.703 55.803 -0.271 0.000 0.809 16 Q CB 1.354 29.759 28.738 -0.556 0.000 1.362 16 Q HN 0.505 nan 8.270 nan 0.000 0.431 17 K N 1.121 121.443 120.400 -0.130 0.000 2.382 17 K HA -0.001 4.319 4.320 0.000 0.000 0.275 17 K C 0.518 177.067 176.600 -0.084 0.000 1.009 17 K CA 0.220 56.461 56.287 -0.076 0.000 0.970 17 K CB 0.253 32.737 32.500 -0.028 0.000 0.934 17 K HN 0.796 nan 8.250 nan 0.000 0.479 18 H N 1.901 120.883 119.070 -0.146 0.000 2.457 18 H HA -0.116 4.440 4.556 0.000 0.000 0.294 18 H C 1.727 176.979 175.328 -0.127 0.000 1.064 18 H CA 1.044 57.000 56.048 -0.154 0.000 1.330 18 H CB 0.329 30.042 29.762 -0.082 0.000 1.395 18 H HN 0.460 nan 8.280 nan 0.000 0.541 19 L N 0.697 121.945 121.223 0.041 0.000 2.263 19 L HA -0.155 4.185 4.340 0.000 0.000 0.216 19 L C 2.115 179.018 176.870 0.056 0.000 1.111 19 L CA 1.596 56.452 54.840 0.025 0.000 0.773 19 L CB -0.999 41.072 42.059 0.020 0.000 0.906 19 L HN 0.426 nan 8.230 nan 0.000 0.439 20 I N -3.113 117.453 120.570 -0.006 0.000 2.567 20 I HA -0.176 3.994 4.170 0.000 0.000 0.257 20 I C 1.795 177.942 176.117 0.050 0.000 1.184 20 I CA 1.265 62.578 61.300 0.021 0.000 1.451 20 I CB -0.885 37.081 38.000 -0.058 0.000 1.089 20 I HN 0.238 nan 8.210 nan 0.000 0.441 21 H N 1.054 120.175 119.070 0.085 0.000 2.539 21 H HA 0.335 4.892 4.556 0.000 0.000 0.269 21 H C 1.891 177.263 175.328 0.073 0.000 0.980 21 H CA 0.614 56.696 56.048 0.057 0.000 1.152 21 H CB 0.687 30.493 29.762 0.073 0.000 1.407 21 H HN 0.567 nan 8.280 nan 0.000 0.564 22 G N -0.966 107.942 108.800 0.181 0.000 2.989 22 G HA2 -0.071 3.889 3.960 0.000 0.000 0.221 22 G HA3 -0.071 3.889 3.960 0.000 0.000 0.221 22 G C 0.058 175.030 174.900 0.119 0.000 1.050 22 G CA -0.159 45.011 45.100 0.116 0.000 0.913 22 G HN 0.145 nan 8.290 nan 0.000 0.587 23 D N 1.128 121.623 120.400 0.157 0.000 2.325 23 D HA 0.140 4.781 4.640 0.000 0.000 0.251 23 D C 0.747 177.180 176.300 0.221 0.000 1.196 23 D CA -0.234 53.864 54.000 0.164 0.000 0.866 23 D CB 1.235 42.137 40.800 0.170 0.000 1.101 23 D HN 0.027 nan 8.370 nan 0.000 0.476 24 E N 3.135 123.441 120.200 0.176 0.000 2.208 24 E HA -0.131 4.219 4.350 0.000 0.000 0.193 24 E C 1.341 178.103 176.600 0.270 0.000 0.988 24 E CA 0.735 57.257 56.400 0.203 0.000 0.828 24 E CB 0.238 30.002 29.700 0.107 0.000 0.763 24 E HN 0.685 nan 8.360 nan 0.000 0.478 25 E N 0.604 120.944 120.200 0.234 0.000 2.106 25 E HA -0.156 4.194 4.350 0.000 0.000 0.192 25 E C 2.076 178.881 176.600 0.341 0.000 0.984 25 E CA 0.483 57.042 56.400 0.264 0.000 0.806 25 E CB -0.076 29.757 29.700 0.223 0.000 0.750 25 E HN 0.052 nan 8.360 nan 0.000 0.458 26 L N 0.422 121.861 121.223 0.359 0.000 2.093 26 L HA -0.099 4.241 4.340 0.000 0.000 0.208 26 L C 2.032 179.095 176.870 0.322 0.000 1.085 26 L CA 1.415 56.453 54.840 0.330 0.000 0.755 26 L CB -0.513 41.764 42.059 0.362 0.000 0.904 26 L HN 0.046 nan 8.230 nan 0.000 0.435 27 F N -0.011 120.089 119.950 0.250 0.000 2.126 27 F HA -0.268 4.259 4.527 0.000 0.000 0.299 27 F C 2.429 178.353 175.800 0.206 0.000 1.096 27 F CA 1.804 59.967 58.000 0.272 0.000 1.255 27 F CB -0.179 38.961 39.000 0.234 0.000 0.997 27 F HN 0.186 nan 8.300 nan 0.000 0.479 28 Q N -0.774 119.223 119.800 0.329 0.000 2.170 28 Q HA -0.271 4.069 4.340 0.000 0.000 0.203 28 Q C 2.062 178.099 176.000 0.061 0.000 0.976 28 Q CA 1.919 57.829 55.803 0.179 0.000 0.858 28 Q CB -0.913 27.955 28.738 0.217 0.000 0.907 28 Q HN 0.614 nan 8.270 nan 0.000 0.433 29 H N 0.866 119.909 119.070 -0.045 0.000 2.462 29 H HA 0.015 4.572 4.556 0.000 0.000 0.292 29 H C 1.470 176.674 175.328 -0.207 0.000 1.049 29 H CA 1.249 57.179 56.048 -0.197 0.000 1.334 29 H CB 0.343 29.777 29.762 -0.547 0.000 1.404 29 H HN 0.272 nan 8.280 nan 0.000 0.544 30 E N -0.042 120.053 120.200 -0.176 0.000 2.208 30 E HA -0.078 4.273 4.350 0.000 0.000 0.193 30 E C 2.075 178.595 176.600 -0.133 0.000 0.988 30 E CA 0.692 57.000 56.400 -0.152 0.000 0.828 30 E CB 0.123 29.907 29.700 0.139 0.000 0.763 30 E HN 0.488 nan 8.360 nan 0.000 0.478 31 L N 1.074 122.202 121.223 -0.159 0.000 2.042 31 L HA -0.216 4.124 4.340 0.000 0.000 0.210 31 L C 2.622 179.416 176.870 -0.127 0.000 1.076 31 L CA 1.352 56.126 54.840 -0.110 0.000 0.749 31 L CB -0.391 41.570 42.059 -0.163 0.000 0.893 31 L HN 0.052 nan 8.230 nan 0.000 0.432 32 K N -0.014 120.262 120.400 -0.206 0.000 2.044 32 K HA -0.121 4.199 4.320 0.000 0.000 0.204 32 K C 2.070 178.486 176.600 -0.306 0.000 1.049 32 K CA 1.724 57.872 56.287 -0.232 0.000 0.945 32 K CB 0.058 32.422 32.500 -0.227 0.000 0.724 32 K HN 0.357 nan 8.250 nan 0.000 0.440 33 T N -1.431 112.861 114.554 -0.438 0.000 3.057 33 T HA 0.128 4.478 4.350 0.000 0.000 0.254 33 T C 1.722 176.141 174.700 -0.469 0.000 1.094 33 T CA -0.026 61.806 62.100 -0.446 0.000 1.088 33 T CB 0.192 68.731 68.868 -0.548 0.000 0.934 33 T HN 0.016 nan 8.240 nan 0.000 0.497 34 I N -0.363 119.922 120.570 -0.476 0.000 3.196 34 I HA 0.315 4.485 4.170 0.000 0.000 0.248 34 I C 1.922 177.618 176.117 -0.702 0.000 1.105 34 I CA 0.328 61.241 61.300 -0.645 0.000 1.482 34 I CB -1.135 36.425 38.000 -0.734 0.000 1.400 34 I HN 0.156 nan 8.210 nan 0.000 0.464 35 F N 1.644 121.391 119.950 -0.339 0.000 2.259 35 F HA 0.054 4.581 4.527 0.000 0.000 0.298 35 F C 2.400 178.111 175.800 -0.148 0.000 1.088 35 F CA 1.041 58.873 58.000 -0.279 0.000 1.358 35 F CB -0.426 38.385 39.000 -0.315 0.000 1.040 35 F HN 0.027 nan 8.300 nan 0.000 0.505 36 A N -0.381 122.425 122.820 -0.023 0.000 2.275 36 A HA 0.095 4.415 4.320 0.000 0.000 0.212 36 A C 2.048 179.600 177.584 -0.054 0.000 1.201 36 A CA 0.244 52.299 52.037 0.029 0.000 0.843 36 A CB -0.444 18.502 19.000 -0.090 0.000 0.873 36 A HN 0.355 nan 8.150 nan 0.000 0.492 37 R N -0.862 119.517 120.500 -0.202 0.000 2.316 37 R HA 0.154 4.494 4.340 0.000 0.000 0.201 37 R C -0.278 175.912 176.300 -0.182 0.000 0.888 37 R CA 0.012 55.948 56.100 -0.273 0.000 1.041 37 R CB 0.184 30.150 30.300 -0.557 0.000 1.115 37 R HN 0.396 nan 8.270 nan 0.000 0.559 38 N N -0.547 118.013 118.700 -0.234 0.000 2.525 38 N HA 0.123 4.864 4.740 0.000 0.000 0.288 38 N C -1.422 173.934 175.510 -0.257 0.000 1.242 38 N CA -0.428 52.553 53.050 -0.114 0.000 0.905 38 N CB 0.659 39.125 38.487 -0.035 0.000 1.258 38 N HN 0.003 nan 8.380 nan 0.000 0.551 39 W N 1.208 122.273 121.300 -0.392 0.000 2.322 39 W HA 0.438 5.098 4.660 0.000 0.000 0.307 39 W C -0.105 176.408 176.519 -0.011 0.000 1.220 39 W CA -0.385 56.755 57.345 -0.342 0.000 1.210 39 W CB 0.438 29.473 29.460 -0.708 0.000 1.223 39 W HN 0.072 nan 8.180 nan 0.000 0.511 40 L N 4.554 125.957 121.223 0.299 0.000 2.365 40 L HA 0.429 4.770 4.340 0.000 0.000 0.273 40 L C -0.304 176.710 176.870 0.239 0.000 1.000 40 L CA -1.332 53.657 54.840 0.248 0.000 0.819 40 L CB 1.160 43.248 42.059 0.049 0.000 1.284 40 L HN 0.229 nan 8.230 nan 0.000 0.418 41 F N 2.621 122.587 119.950 0.026 0.000 2.529 41 F HA 0.193 4.720 4.527 0.000 0.000 0.365 41 F C 0.390 176.074 175.800 -0.194 0.000 1.102 41 F CA 0.251 58.048 58.000 -0.339 0.000 1.271 41 F CB 0.563 39.411 39.000 -0.253 0.000 1.120 41 F HN 0.363 nan 8.300 nan 0.000 0.579 42 L N 2.731 123.219 121.223 -1.225 0.000 2.541 42 L HA 0.294 4.634 4.340 0.000 0.000 0.187 42 L C 0.695 176.998 176.870 -0.945 0.000 1.098 42 L CA 0.504 54.865 54.840 -0.797 0.000 0.846 42 L CB 0.071 41.852 42.059 -0.463 0.000 1.151 42 L HN 0.701 nan 8.230 nan 0.000 0.492 43 T N -2.800 111.045 114.554 -1.182 0.000 2.658 43 T HA 0.271 4.621 4.350 0.000 0.000 0.306 43 T C -2.016 172.482 174.700 -0.337 0.000 1.544 43 T CA -0.497 61.264 62.100 -0.565 0.000 0.991 43 T CB 1.253 69.988 68.868 -0.221 0.000 1.774 43 T HN 0.173 nan 8.240 nan 0.000 0.479 44 H N 0.474 119.395 119.070 -0.248 0.000 2.747 44 H HA 0.388 4.945 4.556 0.000 0.000 0.371 44 H C 0.192 175.388 175.328 -0.220 0.000 1.161 44 H CA -0.414 55.451 56.048 -0.305 0.000 1.167 44 H CB 2.330 31.786 29.762 -0.511 0.000 1.732 44 H HN 0.680 nan 8.280 nan 0.000 0.544 45 D N 1.536 121.689 120.400 -0.411 0.000 2.172 45 D HA -0.195 4.446 4.640 0.000 0.000 0.196 45 D C 1.917 178.232 176.300 0.025 0.000 0.999 45 D CA 2.070 55.969 54.000 -0.167 0.000 0.856 45 D CB -0.102 40.569 40.800 -0.215 0.000 0.934 45 D HN 0.607 nan 8.370 nan 0.000 0.453 46 S N -0.373 115.475 115.700 0.246 0.000 2.469 46 S HA -0.107 4.364 4.470 0.000 0.000 0.238 46 S C 1.727 176.330 174.600 0.006 0.000 0.998 46 S CA 0.466 58.710 58.200 0.072 0.000 0.957 46 S CB -0.053 63.113 63.200 -0.056 0.000 0.764 46 S HN 0.076 nan 8.310 nan 0.000 0.514 47 L N 1.147 122.377 121.223 0.011 0.000 2.513 47 L HA 0.489 4.829 4.340 0.000 0.000 0.222 47 L C 0.877 177.740 176.870 -0.012 0.000 1.096 47 L CA 0.594 55.431 54.840 -0.003 0.000 0.857 47 L CB -0.258 41.812 42.059 0.017 0.000 1.026 47 L HN 0.615 nan 8.230 nan 0.000 0.469 48 I N -4.283 116.280 120.570 -0.012 0.000 2.948 48 I HA 0.306 4.476 4.170 0.000 0.000 0.308 48 I C -1.912 174.203 176.117 -0.004 0.000 1.478 48 I CA -1.186 60.111 61.300 -0.006 0.000 0.843 48 I CB 1.147 39.153 38.000 0.010 0.000 2.100 48 I HN -0.183 nan 8.210 nan 0.000 0.625 49 P HA 0.046 nan 4.420 nan 0.000 0.220 49 P C 0.791 178.091 177.300 0.000 0.000 1.152 49 P CA 1.043 64.139 63.100 -0.006 0.000 0.812 49 P CB 0.448 32.144 31.700 -0.008 0.000 0.792 50 A N 0.395 123.219 122.820 0.006 0.000 2.306 50 A HA 0.620 4.940 4.320 0.000 0.000 0.330 50 A C -2.595 175.005 177.584 0.027 0.000 1.146 50 A CA -2.250 49.794 52.037 0.012 0.000 0.827 50 A CB -0.192 18.813 19.000 0.008 0.000 1.178 50 A HN -0.091 nan 8.150 nan 0.000 0.490 51 P HA 0.188 nan 4.420 nan 0.000 0.260 51 P C 1.046 178.376 177.300 0.051 0.000 1.172 51 P CA 2.169 65.291 63.100 0.038 0.000 0.760 51 P CB 0.457 32.172 31.700 0.024 0.000 0.773 52 G N 2.334 111.182 108.800 0.080 0.000 2.234 52 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 52 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 52 G C -0.049 174.968 174.900 0.196 0.000 0.997 52 G CA -0.291 44.875 45.100 0.111 0.000 0.623 52 G HN 0.500 nan 8.290 nan 0.000 0.514 53 D N 0.722 121.201 120.400 0.132 0.000 2.414 53 D HA 0.540 5.180 4.640 0.000 0.000 0.242 53 D C 0.409 176.834 176.300 0.209 0.000 1.129 53 D CA 0.835 54.894 54.000 0.098 0.000 0.885 53 D CB 0.446 41.261 40.800 0.024 0.000 1.198 53 D HN 0.686 nan 8.370 nan 0.000 0.437 54 Y N -1.049 119.323 120.300 0.120 0.000 2.615 54 Y HA 0.665 5.215 4.550 0.000 0.000 0.341 54 Y C -0.958 174.999 175.900 0.095 0.000 1.089 54 Y CA -1.277 56.907 58.100 0.140 0.000 1.049 54 Y CB 0.930 39.547 38.460 0.262 0.000 1.296 54 Y HN 0.194 nan 8.280 nan 0.000 0.470 55 V N -1.502 118.541 119.914 0.216 0.000 3.159 55 V HA 0.879 5.000 4.120 0.000 0.000 0.308 55 V C -0.462 175.762 176.094 0.218 0.000 1.190 55 V CA -0.544 61.839 62.300 0.138 0.000 1.037 55 V CB 1.353 33.228 31.823 0.086 0.000 1.060 55 V HN 1.212 nan 8.190 nan 0.000 0.437 56 T N -0.438 114.230 114.554 0.191 0.000 2.902 56 T HA 0.935 5.286 4.350 0.000 0.000 0.283 56 T C -0.165 174.685 174.700 0.250 0.000 1.009 56 T CA -0.003 62.201 62.100 0.173 0.000 1.051 56 T CB 1.507 70.463 68.868 0.147 0.000 0.999 56 T HN 2.132 nan 8.240 nan 0.000 0.474 57 A N 1.996 124.935 122.820 0.197 0.000 2.587 57 A HA 0.762 5.082 4.320 0.000 0.000 0.293 57 A C -0.903 176.703 177.584 0.036 0.000 1.087 57 A CA -1.113 51.040 52.037 0.194 0.000 0.692 57 A CB 1.429 20.448 19.000 0.031 0.000 1.291 57 A HN 0.660 nan 8.150 nan 0.000 0.407 58 K N 0.694 121.001 120.400 -0.154 0.000 2.118 58 K HA 0.625 4.945 4.320 0.000 0.000 0.267 58 K C -0.841 175.652 176.600 -0.178 0.000 0.991 58 K CA -0.045 56.145 56.287 -0.161 0.000 0.916 58 K CB 1.198 33.539 32.500 -0.265 0.000 1.041 58 K HN 0.740 nan 8.250 nan 0.000 0.455 59 M N 1.756 121.301 119.600 -0.092 0.000 1.999 59 M HA 0.218 4.698 4.480 0.000 0.000 0.299 59 M C 0.573 176.854 176.300 -0.031 0.000 0.900 59 M CA -0.246 55.022 55.300 -0.053 0.000 0.904 59 M CB 1.480 34.056 32.600 -0.041 0.000 1.477 59 M HN 0.935 nan 8.290 nan 0.000 0.403 60 G N 2.829 111.495 108.800 -0.223 0.000 2.561 60 G HA2 -0.319 3.641 3.960 0.000 0.000 0.289 60 G HA3 -0.319 3.641 3.960 0.000 0.000 0.289 60 G C 0.395 175.070 174.900 -0.375 0.000 1.169 60 G CA 0.611 45.367 45.100 -0.574 0.000 0.980 60 G HN 0.900 nan 8.290 nan 0.000 0.550 61 I N -1.107 119.315 120.570 -0.247 0.000 3.728 61 I HA 0.349 4.519 4.170 0.000 0.000 0.307 61 I C 0.025 176.109 176.117 -0.056 0.000 1.276 61 I CA 0.206 61.441 61.300 -0.108 0.000 1.285 61 I CB -0.088 37.894 38.000 -0.030 0.000 1.038 61 I HN 0.170 nan 8.210 nan 0.000 0.445 62 D N 3.275 123.651 120.400 -0.040 0.000 2.304 62 D HA 0.154 4.794 4.640 0.000 0.000 0.247 62 D C -0.499 175.819 176.300 0.029 0.000 1.089 62 D CA 0.161 54.165 54.000 0.005 0.000 0.910 62 D CB 1.757 42.582 40.800 0.042 0.000 1.199 62 D HN 0.343 nan 8.370 nan 0.000 0.426 63 E N 0.919 121.140 120.200 0.034 0.000 2.179 63 E HA 0.415 4.765 4.350 0.000 0.000 0.275 63 E C -0.951 175.674 176.600 0.042 0.000 0.945 63 E CA -0.824 55.600 56.400 0.040 0.000 0.792 63 E CB 1.467 31.192 29.700 0.043 0.000 1.125 63 E HN 0.252 nan 8.360 nan 0.000 0.397 64 V N 1.555 121.489 119.914 0.033 0.000 2.864 64 V HA 0.603 4.723 4.120 0.000 0.000 0.314 64 V C -0.305 175.789 176.094 0.000 0.000 1.073 64 V CA -0.971 61.339 62.300 0.016 0.000 0.956 64 V CB 1.538 33.349 31.823 -0.019 0.000 1.023 64 V HN 0.612 nan 8.190 nan 0.000 0.435 65 I N 2.526 123.086 120.570 -0.018 0.000 2.353 65 I HA 0.524 4.694 4.170 0.000 0.000 0.293 65 I C -0.633 175.510 176.117 0.042 0.000 0.992 65 I CA -0.730 60.547 61.300 -0.037 0.000 1.268 65 I CB 1.829 39.676 38.000 -0.255 0.000 1.387 65 I HN 0.446 nan 8.210 nan 0.000 0.478 66 V N 5.144 125.109 119.914 0.084 0.000 2.350 66 V HA 0.395 4.515 4.120 0.000 0.000 0.285 66 V C -0.122 176.068 176.094 0.160 0.000 1.014 66 V CA -0.359 61.975 62.300 0.057 0.000 0.831 66 V CB 1.338 33.153 31.823 -0.013 0.000 1.000 66 V HN 0.778 nan 8.190 nan 0.000 0.433 67 S N 4.374 120.186 115.700 0.186 0.000 2.521 67 S HA 0.680 5.150 4.470 0.000 0.000 0.295 67 S C -0.511 174.194 174.600 0.175 0.000 1.098 67 S CA -0.852 57.508 58.200 0.266 0.000 0.999 67 S CB 1.526 64.964 63.200 0.395 0.000 1.034 67 S HN 0.770 nan 8.310 nan 0.000 0.483 68 R N 3.315 123.904 120.500 0.149 0.000 2.296 68 R HA 0.310 4.650 4.340 0.000 0.000 0.323 68 R C 0.089 176.449 176.300 0.101 0.000 1.067 68 R CA -0.017 56.138 56.100 0.092 0.000 0.946 68 R CB 0.280 30.619 30.300 0.065 0.000 0.991 68 R HN 0.601 nan 8.270 nan 0.000 0.448 69 Q N 2.812 122.663 119.800 0.085 0.000 2.382 69 Q HA 0.095 4.435 4.340 0.000 0.000 0.229 69 Q C 0.411 176.442 176.000 0.051 0.000 1.006 69 Q CA -0.360 55.491 55.803 0.080 0.000 0.916 69 Q CB 0.542 29.327 28.738 0.078 0.000 1.235 69 Q HN 0.605 nan 8.270 nan 0.000 0.512 70 N N 1.361 120.086 118.700 0.041 0.000 2.289 70 N HA -0.154 4.586 4.740 0.000 0.000 0.184 70 N C 0.777 176.299 175.510 0.021 0.000 1.016 70 N CA 1.247 54.312 53.050 0.026 0.000 0.872 70 N CB -0.049 38.449 38.487 0.018 0.000 0.973 70 N HN 0.571 nan 8.380 nan 0.000 0.433 71 D N -1.217 119.197 120.400 0.023 0.000 2.349 71 D HA 0.104 4.744 4.640 0.000 0.000 0.224 71 D C 1.234 177.542 176.300 0.014 0.000 1.029 71 D CA 0.670 54.680 54.000 0.017 0.000 0.879 71 D CB -0.268 40.544 40.800 0.019 0.000 0.906 71 D HN 0.227 nan 8.370 nan 0.000 0.528 72 G N -0.144 108.666 108.800 0.016 0.000 2.194 72 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 72 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 72 G C 0.481 175.384 174.900 0.006 0.000 0.987 72 G CA 0.368 45.473 45.100 0.009 0.000 0.635 72 G HN 0.819 nan 8.290 nan 0.000 0.520 73 S N -0.277 115.430 115.700 0.013 0.000 2.655 73 S HA 0.784 5.255 4.470 0.000 0.000 0.265 73 S C 0.130 174.739 174.600 0.014 0.000 1.240 73 S CA -0.503 57.701 58.200 0.007 0.000 0.986 73 S CB 1.751 64.957 63.200 0.011 0.000 0.985 73 S HN 0.655 nan 8.310 nan 0.000 0.562 74 I N 0.808 121.377 120.570 -0.002 0.000 2.465 74 I HA 0.504 4.674 4.170 0.000 0.000 0.291 74 I C 0.114 176.211 176.117 -0.033 0.000 1.014 74 I CA -0.629 60.668 61.300 -0.006 0.000 1.093 74 I CB 1.825 39.805 38.000 -0.033 0.000 1.267 74 I HN 0.584 nan 8.210 nan 0.000 0.431 75 R N 4.014 124.495 120.500 -0.032 0.000 2.803 75 R HA 0.894 5.234 4.340 0.000 0.000 0.276 75 R C -1.123 174.962 176.300 -0.358 0.000 0.978 75 R CA -0.889 55.092 56.100 -0.199 0.000 0.939 75 R CB 2.418 32.636 30.300 -0.136 0.000 1.179 75 R HN 0.696 nan 8.270 nan 0.000 0.472 76 A N 2.291 124.718 122.820 -0.656 0.000 2.393 76 A HA 0.795 5.115 4.320 0.000 0.000 0.306 76 A C -1.412 175.690 177.584 -0.803 0.000 1.050 76 A CA -0.550 51.167 52.037 -0.533 0.000 0.724 76 A CB 0.821 19.639 19.000 -0.302 0.000 1.248 76 A HN 0.547 nan 8.150 nan 0.000 0.424 77 F N 0.897 120.823 119.950 -0.039 0.000 2.588 77 F HA 0.552 5.079 4.527 0.000 0.000 0.314 77 F C -0.048 175.726 175.800 -0.044 0.000 1.069 77 F CA -1.024 56.956 58.000 -0.033 0.000 0.931 77 F CB 1.534 40.497 39.000 -0.062 0.000 1.260 77 F HN 0.402 nan 8.300 nan 0.000 0.465 78 L N 2.268 123.592 121.223 0.169 0.000 2.514 78 L HA 0.053 4.393 4.340 0.000 0.000 0.280 78 L C 0.667 177.537 176.870 -0.001 0.000 1.223 78 L CA 0.195 55.085 54.840 0.083 0.000 0.864 78 L CB -0.074 42.017 42.059 0.054 0.000 1.118 78 L HN 0.564 nan 8.230 nan 0.000 0.494 79 N N 2.981 121.663 118.700 -0.031 0.000 3.259 79 N HA 0.187 4.927 4.740 0.000 0.000 0.308 79 N C -1.582 173.876 175.510 -0.088 0.000 1.334 79 N CA 0.039 53.032 53.050 -0.094 0.000 1.202 79 N CB -0.220 38.227 38.487 -0.068 0.000 1.485 79 N HN 0.257 nan 8.380 nan 0.000 0.549 80 V N 0.956 120.803 119.914 -0.111 0.000 2.612 80 V HA 0.218 4.339 4.120 0.000 0.000 0.301 80 V C 0.065 176.075 176.094 -0.141 0.000 1.059 80 V CA -1.377 60.871 62.300 -0.088 0.000 0.886 80 V CB 1.290 33.080 31.823 -0.056 0.000 1.007 80 V HN 0.312 nan 8.190 nan 0.000 0.426 81 C N 5.639 124.885 119.300 -0.089 0.000 2.657 81 C HA 0.207 4.667 4.460 0.000 0.000 0.420 81 C C 2.026 177.015 174.990 -0.003 0.000 1.323 81 C CA -0.188 58.797 59.018 -0.055 0.000 1.894 81 C CB 0.042 27.840 27.740 0.097 0.000 2.681 81 C HN 0.925 nan 8.230 nan 0.000 0.613 82 R N 2.100 122.678 120.500 0.129 0.000 2.276 82 R HA -0.011 4.329 4.340 0.000 0.000 0.203 82 R C 1.781 178.150 176.300 0.114 0.000 1.017 82 R CA 0.737 56.949 56.100 0.187 0.000 1.010 82 R CB -0.741 29.786 30.300 0.379 0.000 0.900 82 R HN 0.880 nan 8.270 nan 0.000 0.469 83 H N 0.760 119.662 119.070 -0.280 0.000 2.347 83 H HA 0.110 4.667 4.556 0.000 0.000 0.321 83 H C 0.488 175.621 175.328 -0.325 0.000 1.075 83 H CA 0.628 56.285 56.048 -0.652 0.000 1.454 83 H CB 0.583 29.408 29.762 -1.561 0.000 1.477 83 H HN -0.117 nan 8.280 nan 0.000 0.571 84 R N -0.111 120.063 120.500 -0.544 0.000 2.613 84 R HA 0.165 4.506 4.340 0.000 0.000 0.361 84 R C 0.625 176.863 176.300 -0.104 0.000 1.072 84 R CA 0.491 56.356 56.100 -0.391 0.000 1.089 84 R CB 1.071 31.084 30.300 -0.479 0.000 1.343 84 R HN 0.748 nan 8.270 nan 0.000 0.571 85 G N 1.738 110.503 108.800 -0.058 0.000 2.137 85 G HA2 -0.301 3.660 3.960 0.000 0.000 0.237 85 G HA3 -0.301 3.660 3.960 0.000 0.000 0.237 85 G C 0.203 175.118 174.900 0.025 0.000 1.002 85 G CA 0.190 45.281 45.100 -0.014 0.000 0.702 85 G HN 0.260 nan 8.290 nan 0.000 0.515 86 K N 0.473 120.919 120.400 0.076 0.000 2.219 86 K HA 0.366 4.686 4.320 0.000 0.000 0.258 86 K C 0.337 176.958 176.600 0.035 0.000 1.008 86 K CA 0.073 56.409 56.287 0.082 0.000 0.928 86 K CB 0.184 32.782 32.500 0.165 0.000 0.983 86 K HN 0.079 nan 8.250 nan 0.000 0.484 87 T N 4.174 118.738 114.554 0.016 0.000 2.799 87 T HA 0.019 4.369 4.350 0.000 0.000 0.296 87 T C 1.253 175.956 174.700 0.004 0.000 0.947 87 T CA -0.354 61.744 62.100 -0.002 0.000 1.141 87 T CB 0.664 69.531 68.868 -0.001 0.000 0.891 87 T HN 0.442 nan 8.240 nan 0.000 0.533 88 L N 5.960 127.168 121.223 -0.026 0.000 2.023 88 L HA 0.154 4.494 4.340 0.000 0.000 0.205 88 L C 0.662 177.529 176.870 -0.005 0.000 1.073 88 L CA 1.631 56.467 54.840 -0.007 0.000 0.745 88 L CB 0.144 42.148 42.059 -0.091 0.000 0.900 88 L HN 0.419 nan 8.230 nan 0.000 0.435 89 V N 0.172 120.044 119.914 -0.069 0.000 2.398 89 V HA 0.270 4.390 4.120 0.000 0.000 0.286 89 V C 0.814 176.918 176.094 0.017 0.000 1.026 89 V CA 0.314 62.589 62.300 -0.042 0.000 0.868 89 V CB 1.291 33.000 31.823 -0.191 0.000 0.982 89 V HN 0.439 nan 8.190 nan 0.000 0.443 90 S N 2.765 118.499 115.700 0.057 0.000 2.539 90 S HA 0.197 4.667 4.470 0.000 0.000 0.221 90 S C 0.324 174.964 174.600 0.067 0.000 0.987 90 S CA 0.098 58.329 58.200 0.053 0.000 0.929 90 S CB 0.342 63.568 63.200 0.043 0.000 0.832 90 S HN 0.751 nan 8.310 nan 0.000 0.492 91 V N -1.198 118.780 119.914 0.107 0.000 3.193 91 V HA 0.599 4.719 4.120 0.000 0.000 0.320 91 V C 0.699 176.857 176.094 0.107 0.000 1.112 91 V CA -0.804 61.557 62.300 0.103 0.000 1.026 91 V CB 1.372 33.275 31.823 0.134 0.000 1.128 91 V HN 0.139 nan 8.190 nan 0.000 0.452 92 E N 0.618 120.847 120.200 0.047 0.000 2.307 92 E HA 0.561 4.912 4.350 0.000 0.000 0.195 92 E C 0.441 177.041 176.600 0.000 0.000 0.975 92 E CA 0.787 57.198 56.400 0.017 0.000 0.878 92 E CB 1.100 30.758 29.700 -0.069 0.000 0.845 92 E HN 1.008 nan 8.360 nan 0.000 0.488 93 A N 0.048 122.820 122.820 -0.081 0.000 2.608 93 A HA 0.745 5.065 4.320 0.000 0.000 0.292 93 A C -0.427 176.867 177.584 -0.484 0.000 1.066 93 A CA -0.156 51.709 52.037 -0.287 0.000 0.676 93 A CB 1.592 20.486 19.000 -0.177 0.000 1.277 93 A HN 0.148 nan 8.150 nan 0.000 0.413 94 G N 0.095 108.344 108.800 -0.919 0.000 2.348 94 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 94 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 94 G C -2.011 172.604 174.900 -0.475 0.000 1.258 94 G CA -0.082 44.652 45.100 -0.611 0.000 0.868 94 G HN 1.096 nan 8.290 nan 0.000 0.488 95 N N -0.018 118.661 118.700 -0.034 0.000 2.430 95 N HA 0.660 5.400 4.740 0.000 0.000 0.290 95 N C -0.830 174.817 175.510 0.229 0.000 1.063 95 N CA 0.242 53.367 53.050 0.125 0.000 0.883 95 N CB 1.939 40.451 38.487 0.042 0.000 1.465 95 N HN 1.272 nan 8.380 nan 0.000 0.493 96 A N 2.901 125.871 122.820 0.248 0.000 2.609 96 A HA 0.439 4.759 4.320 0.000 0.000 0.291 96 A C -0.112 177.405 177.584 -0.113 0.000 1.096 96 A CA -0.539 51.521 52.037 0.038 0.000 0.684 96 A CB 1.356 20.320 19.000 -0.059 0.000 1.282 96 A HN 0.630 nan 8.150 nan 0.000 0.412 97 K N -0.091 120.204 120.400 -0.174 0.000 2.367 97 K HA 0.368 4.688 4.320 0.000 0.000 0.194 97 K C 0.656 177.056 176.600 -0.333 0.000 1.027 97 K CA 0.794 56.969 56.287 -0.187 0.000 1.075 97 K CB 0.704 33.136 32.500 -0.113 0.000 0.845 97 K HN 0.976 nan 8.250 nan 0.000 0.529 98 G N 0.211 108.674 108.800 -0.562 0.000 2.451 98 G HA2 0.452 4.412 3.960 0.000 0.000 0.292 98 G HA3 0.452 4.412 3.960 0.000 0.000 0.292 98 G C -1.896 172.463 174.900 -0.902 0.000 1.427 98 G CA -0.927 43.750 45.100 -0.706 0.000 0.792 98 G HN 0.009 nan 8.290 nan 0.000 0.498 99 F N -0.004 119.948 119.950 0.003 0.000 2.518 99 F HA 0.607 5.134 4.527 0.000 0.000 0.323 99 F C 0.085 175.960 175.800 0.124 0.000 1.129 99 F CA -1.046 56.963 58.000 0.016 0.000 0.920 99 F CB 2.611 41.588 39.000 -0.039 0.000 1.160 99 F HN 0.263 nan 8.300 nan 0.000 0.440 100 V N 2.457 122.512 119.914 0.236 0.000 2.435 100 V HA 0.248 4.368 4.120 0.000 0.000 0.290 100 V C -0.108 176.128 176.094 0.238 0.000 1.030 100 V CA -0.972 61.453 62.300 0.208 0.000 0.881 100 V CB 1.711 33.601 31.823 0.112 0.000 0.983 100 V HN 1.008 nan 8.190 nan 0.000 0.445 101 C N 4.411 123.887 119.300 0.293 0.000 2.593 101 C HA 0.245 4.705 4.460 0.000 0.000 0.409 101 C C 2.038 177.144 174.990 0.193 0.000 1.304 101 C CA 0.317 59.490 59.018 0.258 0.000 2.007 101 C CB 0.465 28.397 27.740 0.320 0.000 2.614 101 C HN 1.100 nan 8.230 nan 0.000 0.585 102 S N 3.865 119.653 115.700 0.145 0.000 2.607 102 S HA -0.078 4.393 4.470 0.000 0.000 0.224 102 S C 1.271 175.935 174.600 0.106 0.000 0.969 102 S CA 0.581 58.842 58.200 0.102 0.000 0.927 102 S CB -0.392 62.841 63.200 0.054 0.000 0.772 102 S HN 0.950 nan 8.310 nan 0.000 0.533 103 Y N 1.465 121.739 120.300 -0.044 0.000 2.186 103 Y HA 0.032 4.582 4.550 0.000 0.000 0.286 103 Y C 1.871 177.546 175.900 -0.376 0.000 1.109 103 Y CA 1.065 59.026 58.100 -0.232 0.000 1.099 103 Y CB 0.268 38.591 38.460 -0.228 0.000 1.030 103 Y HN 0.400 nan 8.280 nan 0.000 0.495 104 H N -1.359 117.835 119.070 0.206 0.000 2.784 104 H HA 0.300 4.856 4.556 0.000 0.000 0.273 104 H C 1.003 176.449 175.328 0.198 0.000 1.112 104 H CA 0.460 56.582 56.048 0.124 0.000 1.162 104 H CB 1.099 30.832 29.762 -0.048 0.000 1.586 104 H HN 0.532 nan 8.280 nan 0.000 0.548 105 G N 0.020 108.987 108.800 0.278 0.000 2.143 105 G HA2 -0.264 3.696 3.960 0.000 0.000 0.249 105 G HA3 -0.264 3.696 3.960 0.000 0.000 0.249 105 G C -0.382 174.692 174.900 0.290 0.000 0.981 105 G CA -0.322 44.923 45.100 0.240 0.000 0.665 105 G HN 0.172 nan 8.290 nan 0.000 0.528 106 W N 0.556 121.865 121.300 0.015 0.000 2.193 106 W HA 0.524 5.184 4.660 0.000 0.000 0.338 106 W C 0.880 177.275 176.519 -0.207 0.000 1.310 106 W CA 0.422 57.670 57.345 -0.161 0.000 1.243 106 W CB 0.684 30.035 29.460 -0.181 0.000 1.165 106 W HN 0.609 nan 8.180 nan 0.000 0.566 107 G N 3.165 111.833 108.800 -0.220 0.000 2.487 107 G HA2 0.647 4.607 3.960 0.000 0.000 0.314 107 G HA3 0.647 4.607 3.960 0.000 0.000 0.314 107 G C -1.820 172.851 174.900 -0.381 0.000 1.267 107 G CA -0.662 44.331 45.100 -0.177 0.000 0.937 107 G HN 0.206 nan 8.290 nan 0.000 0.481 108 F N 1.405 121.376 119.950 0.034 0.000 2.450 108 F HA 0.604 5.131 4.527 0.000 0.000 0.332 108 F C 1.143 176.900 175.800 -0.071 0.000 1.093 108 F CA -0.439 57.561 58.000 0.000 0.000 1.003 108 F CB 2.085 41.123 39.000 0.064 0.000 1.151 108 F HN 0.603 nan 8.300 nan 0.000 0.474 109 G N 0.476 109.302 108.800 0.044 0.000 2.621 109 G HA2 0.202 4.162 3.960 0.000 0.000 0.271 109 G HA3 0.202 4.162 3.960 0.000 0.000 0.271 109 G C 0.660 175.519 174.900 -0.068 0.000 1.236 109 G CA -0.535 44.523 45.100 -0.069 0.000 0.958 109 G HN 0.652 nan 8.290 nan 0.000 0.512 110 S N 0.351 115.978 115.700 -0.121 0.000 2.442 110 S HA -0.139 4.331 4.470 0.000 0.000 0.236 110 S C 1.976 176.662 174.600 0.144 0.000 1.007 110 S CA 1.288 59.506 58.200 0.029 0.000 0.965 110 S CB -0.200 63.001 63.200 0.003 0.000 0.773 110 S HN 0.768 nan 8.310 nan 0.000 0.504 111 N N 0.637 119.365 118.700 0.046 0.000 2.370 111 N HA 0.192 4.932 4.740 0.000 0.000 0.198 111 N C 0.983 176.379 175.510 -0.190 0.000 1.156 111 N CA 0.734 53.840 53.050 0.094 0.000 0.839 111 N CB -0.381 38.158 38.487 0.088 0.000 0.989 111 N HN 0.301 nan 8.380 nan 0.000 0.468 112 G N -0.533 107.900 108.800 -0.612 0.000 2.205 112 G HA2 -0.322 3.639 3.960 0.000 0.000 0.261 112 G HA3 -0.322 3.639 3.960 0.000 0.000 0.261 112 G C -0.315 174.462 174.900 -0.205 0.000 0.980 112 G CA 0.242 44.770 45.100 -0.954 0.000 0.632 112 G HN 0.522 nan 8.290 nan 0.000 0.533 113 E N -0.152 120.014 120.200 -0.058 0.000 2.354 113 E HA 0.435 4.786 4.350 0.000 0.000 0.269 113 E C 0.153 176.790 176.600 0.062 0.000 1.036 113 E CA -0.793 55.620 56.400 0.021 0.000 0.876 113 E CB 1.264 30.954 29.700 -0.016 0.000 1.009 113 E HN 0.215 nan 8.360 nan 0.000 0.416 114 L N 3.513 124.744 121.223 0.012 0.000 2.407 114 L HA -0.005 4.335 4.340 0.000 0.000 0.282 114 L C 0.550 177.238 176.870 -0.303 0.000 1.110 114 L CA 0.940 55.617 54.840 -0.273 0.000 0.863 114 L CB 0.188 42.061 42.059 -0.309 0.000 1.207 114 L HN 0.561 nan 8.230 nan 0.000 0.454 115 Q N 2.105 121.711 119.800 -0.322 0.000 2.349 115 Q HA 0.188 4.528 4.340 0.000 0.000 0.209 115 Q C -0.064 175.768 176.000 -0.281 0.000 0.920 115 Q CA 0.696 56.354 55.803 -0.242 0.000 0.901 115 Q CB 0.445 29.078 28.738 -0.175 0.000 1.021 115 Q HN 0.807 nan 8.270 nan 0.000 0.519 116 S N -0.977 114.506 115.700 -0.362 0.000 2.533 116 S HA 0.611 5.082 4.470 0.000 0.000 0.271 116 S C -0.993 173.328 174.600 -0.465 0.000 1.143 116 S CA -0.869 57.125 58.200 -0.343 0.000 0.891 116 S CB 2.188 65.243 63.200 -0.241 0.000 1.105 116 S HN -0.088 nan 8.310 nan 0.000 0.468 117 V N 2.878 122.511 119.914 -0.469 0.000 2.577 117 V HA 0.532 4.652 4.120 0.000 0.000 0.303 117 V C -2.576 173.369 176.094 -0.249 0.000 1.042 117 V CA -2.004 59.964 62.300 -0.553 0.000 0.872 117 V CB 1.929 33.234 31.823 -0.862 0.000 0.998 117 V HN 0.852 nan 8.190 nan 0.000 0.423 118 P HA 0.202 nan 4.420 nan 0.000 0.262 118 P C -0.167 177.140 177.300 0.012 0.000 1.199 118 P CA 0.321 63.320 63.100 -0.168 0.000 0.763 118 P CB -0.230 31.445 31.700 -0.043 0.000 0.790 119 F N 0.324 120.280 119.950 0.010 0.000 3.039 119 F HA -0.234 4.294 4.527 0.000 0.000 0.287 119 F C 1.584 177.404 175.800 0.033 0.000 0.956 119 F CA 0.573 58.582 58.000 0.014 0.000 0.971 119 F CB -1.645 37.367 39.000 0.020 0.000 0.943 119 F HN 0.419 nan 8.300 nan 0.000 0.766 120 E N 0.885 121.151 120.200 0.110 0.000 2.072 120 E HA -0.261 4.089 4.350 0.000 0.000 0.191 120 E C 2.235 178.908 176.600 0.121 0.000 0.985 120 E CA 1.588 58.059 56.400 0.117 0.000 0.801 120 E CB 0.127 29.789 29.700 -0.064 0.000 0.750 120 E HN 0.460 nan 8.360 nan 0.000 0.452 121 K N 1.225 121.670 120.400 0.074 0.000 2.026 121 K HA -0.161 4.159 4.320 0.000 0.000 0.208 121 K C 1.617 178.253 176.600 0.061 0.000 1.048 121 K CA 2.126 58.446 56.287 0.056 0.000 0.929 121 K CB -0.215 32.307 32.500 0.037 0.000 0.713 121 K HN 0.086 nan 8.250 nan 0.000 0.439 122 D N 0.003 120.451 120.400 0.080 0.000 2.144 122 D HA -0.096 4.544 4.640 0.000 0.000 0.200 122 D C 1.893 178.192 176.300 -0.001 0.000 0.978 122 D CA 1.184 55.206 54.000 0.038 0.000 0.833 122 D CB 0.123 40.943 40.800 0.033 0.000 0.961 122 D HN 0.260 nan 8.370 nan 0.000 0.470 123 L N -1.354 119.873 121.223 0.007 0.000 2.189 123 L HA -0.002 4.338 4.340 0.000 0.000 0.199 123 L C 1.897 178.639 176.870 -0.214 0.000 1.074 123 L CA 0.524 55.286 54.840 -0.131 0.000 0.783 123 L CB -0.225 41.726 42.059 -0.179 0.000 0.955 123 L HN -0.044 nan 8.230 nan 0.000 0.460 124 Y N -0.106 120.192 120.300 -0.004 0.000 2.478 124 Y HA 0.269 4.819 4.550 0.000 0.000 0.261 124 Y C 1.807 177.694 175.900 -0.021 0.000 1.127 124 Y CA 0.363 58.453 58.100 -0.017 0.000 1.288 124 Y CB 0.118 38.550 38.460 -0.046 0.000 1.084 124 Y HN 0.273 nan 8.280 nan 0.000 0.530 125 G N 1.014 109.880 108.800 0.110 0.000 2.596 125 G HA2 -0.348 3.612 3.960 0.000 0.000 0.304 125 G HA3 -0.348 3.612 3.960 0.000 0.000 0.304 125 G C 0.831 175.761 174.900 0.051 0.000 1.189 125 G CA 0.764 45.899 45.100 0.058 0.000 0.986 125 G HN 0.316 nan 8.290 nan 0.000 0.548 126 E N 0.827 121.047 120.200 0.034 0.000 2.501 126 E HA 0.279 4.629 4.350 0.000 0.000 0.200 126 E C 2.229 178.839 176.600 0.016 0.000 1.016 126 E CA 0.687 57.093 56.400 0.011 0.000 0.921 126 E CB 0.571 30.272 29.700 0.002 0.000 1.034 126 E HN 0.323 nan 8.360 nan 0.000 0.468 127 S N 0.814 116.546 115.700 0.053 0.000 2.406 127 S HA -0.044 4.426 4.470 0.000 0.000 0.228 127 S C 0.908 175.526 174.600 0.030 0.000 1.020 127 S CA 0.052 58.288 58.200 0.061 0.000 0.965 127 S CB 0.047 63.316 63.200 0.115 0.000 0.798 127 S HN 0.164 nan 8.310 nan 0.000 0.488 128 L N 3.575 124.784 121.223 -0.023 0.000 2.361 128 L HA 0.202 4.542 4.340 0.000 0.000 0.278 128 L C 0.304 177.082 176.870 -0.154 0.000 1.113 128 L CA 0.176 54.910 54.840 -0.177 0.000 0.849 128 L CB -0.076 41.666 42.059 -0.529 0.000 1.155 128 L HN 0.084 nan 8.230 nan 0.000 0.452 129 N N 4.326 122.963 118.700 -0.105 0.000 2.719 129 N HA 0.069 4.809 4.740 0.000 0.000 0.243 129 N C 0.578 176.026 175.510 -0.104 0.000 1.104 129 N CA -0.246 52.755 53.050 -0.080 0.000 0.981 129 N CB 0.390 38.858 38.487 -0.032 0.000 1.290 129 N HN 0.664 nan 8.380 nan 0.000 0.513 130 K N 1.445 121.750 120.400 -0.158 0.000 2.147 130 K HA -0.127 4.193 4.320 0.000 0.000 0.205 130 K C 1.406 177.952 176.600 -0.091 0.000 1.049 130 K CA 0.973 57.150 56.287 -0.183 0.000 0.936 130 K CB 0.168 32.515 32.500 -0.255 0.000 0.722 130 K HN 0.239 nan 8.250 nan 0.000 0.446 131 K N 0.492 120.855 120.400 -0.063 0.000 2.211 131 K HA -0.104 4.216 4.320 0.000 0.000 0.204 131 K C 1.400 178.003 176.600 0.005 0.000 1.047 131 K CA 1.053 57.325 56.287 -0.024 0.000 0.935 131 K CB -0.133 32.354 32.500 -0.021 0.000 0.728 131 K HN 0.159 nan 8.250 nan 0.000 0.452 132 C N -0.232 119.073 119.300 0.009 0.000 2.693 132 C HA 0.312 4.772 4.460 0.000 0.000 0.286 132 C C 0.855 175.884 174.990 0.066 0.000 1.277 132 C CA -0.454 58.586 59.018 0.035 0.000 1.705 132 C CB -0.745 27.013 27.740 0.030 0.000 1.879 132 C HN 0.275 nan 8.230 nan 0.000 0.607 133 L N 0.677 121.943 121.223 0.073 0.000 3.110 133 L HA 0.302 4.642 4.340 0.000 0.000 0.266 133 L C 1.305 178.318 176.870 0.237 0.000 1.257 133 L CA -0.100 54.834 54.840 0.157 0.000 1.038 133 L CB -0.123 42.026 42.059 0.150 0.000 1.395 133 L HN 0.376 nan 8.230 nan 0.000 0.566 134 G N 0.281 109.180 108.800 0.165 0.000 2.606 134 G HA2 0.394 4.354 3.960 0.000 0.000 0.252 134 G HA3 0.394 4.354 3.960 0.000 0.000 0.252 134 G C 0.086 175.065 174.900 0.132 0.000 1.206 134 G CA -0.541 44.665 45.100 0.177 0.000 0.861 134 G HN 0.048 nan 8.290 nan 0.000 0.561 135 L N -0.011 121.205 121.223 -0.013 0.000 2.506 135 L HA 0.095 4.435 4.340 0.000 0.000 0.281 135 L C 1.205 178.154 176.870 0.131 0.000 1.228 135 L CA -0.105 54.679 54.840 -0.093 0.000 0.850 135 L CB 0.426 42.304 42.059 -0.302 0.000 1.110 135 L HN 0.509 nan 8.230 nan 0.000 0.496 136 K N 3.096 123.562 120.400 0.110 0.000 2.419 136 K HA 0.009 4.329 4.320 0.000 0.000 0.282 136 K C -0.132 176.608 176.600 0.234 0.000 1.056 136 K CA -0.026 56.346 56.287 0.141 0.000 1.035 136 K CB 0.394 32.934 32.500 0.067 0.000 0.921 136 K HN 0.510 nan 8.250 nan 0.000 0.472 137 E N 3.586 123.919 120.200 0.222 0.000 2.249 137 E HA 0.122 4.472 4.350 0.000 0.000 0.280 137 E C -0.894 175.715 176.600 0.016 0.000 1.016 137 E CA -0.891 55.569 56.400 0.101 0.000 0.830 137 E CB 1.160 30.920 29.700 0.101 0.000 1.081 137 E HN 0.361 nan 8.360 nan 0.000 0.395 138 V N 4.844 124.685 119.914 -0.123 0.000 2.450 138 V HA -0.034 4.086 4.120 0.000 0.000 0.281 138 V C 1.316 177.313 176.094 -0.162 0.000 1.019 138 V CA 0.824 63.027 62.300 -0.162 0.000 1.062 138 V CB 0.447 32.039 31.823 -0.385 0.000 0.979 138 V HN 0.945 nan 8.190 nan 0.000 0.477 139 A N 6.356 129.123 122.820 -0.089 0.000 1.908 139 A HA -0.060 4.260 4.320 0.000 0.000 0.218 139 A C 1.179 178.686 177.584 -0.128 0.000 1.181 139 A CA 1.267 53.252 52.037 -0.087 0.000 0.627 139 A CB -0.031 18.932 19.000 -0.061 0.000 0.818 139 A HN 0.678 nan 8.150 nan 0.000 0.445 140 R N -0.983 119.391 120.500 -0.211 0.000 2.513 140 R HA 0.594 4.934 4.340 0.000 0.000 0.301 140 R C -1.838 174.434 176.300 -0.048 0.000 0.968 140 R CA -0.365 55.643 56.100 -0.152 0.000 0.872 140 R CB 1.678 31.766 30.300 -0.354 0.000 1.177 140 R HN 0.019 nan 8.270 nan 0.000 0.444 141 V N 2.953 122.924 119.914 0.096 0.000 2.524 141 V HA 0.407 4.527 4.120 0.000 0.000 0.297 141 V C -0.327 175.854 176.094 0.144 0.000 1.035 141 V CA -0.661 61.714 62.300 0.125 0.000 0.867 141 V CB 2.189 33.993 31.823 -0.031 0.000 1.004 141 V HN 0.696 nan 8.190 nan 0.000 0.426 142 E N 1.596 121.885 120.200 0.149 0.000 2.416 142 E HA 0.665 5.015 4.350 0.000 0.000 0.273 142 E C -1.117 175.473 176.600 -0.018 0.000 0.935 142 E CA -0.650 55.735 56.400 -0.025 0.000 0.784 142 E CB 2.563 32.121 29.700 -0.238 0.000 1.301 142 E HN 0.572 nan 8.360 nan 0.000 0.454 143 S N 0.989 116.670 115.700 -0.031 0.000 2.503 143 S HA 0.546 5.017 4.470 0.000 0.000 0.301 143 S C -1.556 173.083 174.600 0.064 0.000 1.087 143 S CA -0.560 57.664 58.200 0.040 0.000 1.042 143 S CB 0.512 63.694 63.200 -0.030 0.000 1.043 143 S HN 0.446 nan 8.310 nan 0.000 0.489 144 F N 5.930 125.911 119.950 0.052 0.000 2.359 144 F HA 0.418 4.945 4.527 0.000 0.000 0.369 144 F C 0.330 176.253 175.800 0.204 0.000 1.084 144 F CA -0.482 57.501 58.000 -0.028 0.000 1.096 144 F CB -0.101 38.906 39.000 0.012 0.000 1.335 144 F HN 0.880 nan 8.300 nan 0.000 0.457 145 H N 3.961 122.962 119.070 -0.115 0.000 2.604 145 H HA -0.196 4.360 4.556 0.000 0.000 0.321 145 H C 1.449 176.856 175.328 0.132 0.000 1.132 145 H CA 1.058 57.079 56.048 -0.046 0.000 1.129 145 H CB -1.330 28.340 29.762 -0.154 0.000 1.526 145 H HN 1.143 nan 8.280 nan 0.000 0.415 146 G N -0.993 107.812 108.800 0.007 0.000 2.241 146 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 146 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 146 G C 0.067 174.572 174.900 -0.658 0.000 0.998 146 G CA 0.150 44.998 45.100 -0.420 0.000 0.621 146 G HN 0.337 nan 8.290 nan 0.000 0.519 147 F N 2.202 122.138 119.950 -0.024 0.000 2.421 147 F HA 0.576 5.104 4.527 0.000 0.000 0.358 147 F C 0.652 176.583 175.800 0.218 0.000 1.115 147 F CA -0.972 57.183 58.000 0.259 0.000 1.160 147 F CB 0.884 40.291 39.000 0.678 0.000 1.123 147 F HN -0.108 nan 8.300 nan 0.000 0.508 148 I N 5.130 125.732 120.570 0.055 0.000 2.321 148 I HA 0.243 4.413 4.170 0.000 0.000 0.291 148 I C -0.546 175.432 176.117 -0.232 0.000 0.998 148 I CA -1.116 60.145 61.300 -0.065 0.000 1.227 148 I CB 0.332 38.216 38.000 -0.193 0.000 1.368 148 I HN 0.446 nan 8.210 nan 0.000 0.466 149 Y N 3.389 123.700 120.300 0.017 0.000 2.524 149 Y HA 0.744 5.294 4.550 0.000 0.000 0.344 149 Y C 0.780 176.802 175.900 0.205 0.000 1.012 149 Y CA -0.736 57.425 58.100 0.102 0.000 1.068 149 Y CB 2.275 40.827 38.460 0.152 0.000 1.249 149 Y HN 0.633 nan 8.280 nan 0.000 0.468 150 G N -0.115 108.844 108.800 0.264 0.000 2.533 150 G HA2 0.563 4.524 3.960 0.000 0.000 0.304 150 G HA3 0.563 4.524 3.960 0.000 0.000 0.304 150 G C -1.911 172.831 174.900 -0.263 0.000 1.263 150 G CA -0.751 44.344 45.100 -0.008 0.000 0.964 150 G HN 0.798 nan 8.290 nan 0.000 0.479 151 C N 1.377 120.294 119.300 -0.638 0.000 2.701 151 C HA 0.552 5.012 4.460 0.000 0.000 0.336 151 C C 0.639 175.283 174.990 -0.577 0.000 1.123 151 C CA -0.817 57.719 59.018 -0.803 0.000 1.326 151 C CB -0.123 26.717 27.740 -1.499 0.000 1.833 151 C HN 0.754 nan 8.230 nan 0.000 0.473 152 F N 1.286 121.063 119.950 -0.288 0.000 2.558 152 F HA 0.133 4.660 4.527 0.000 0.000 0.298 152 F C 1.379 177.073 175.800 -0.177 0.000 1.119 152 F CA 0.559 58.440 58.000 -0.198 0.000 1.451 152 F CB 0.170 39.081 39.000 -0.149 0.000 1.091 152 F HN 0.563 nan 8.300 nan 0.000 0.563 153 D N 0.469 120.842 120.400 -0.046 0.000 2.359 153 D HA 0.032 4.672 4.640 0.000 0.000 0.230 153 D C 1.071 177.321 176.300 -0.084 0.000 1.118 153 D CA -0.037 53.959 54.000 -0.006 0.000 0.844 153 D CB 1.429 42.291 40.800 0.102 0.000 1.059 153 D HN -0.005 nan 8.370 nan 0.000 0.493 154 Q N 3.027 122.799 119.800 -0.046 0.000 2.234 154 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 154 Q C 0.969 176.926 176.000 -0.072 0.000 0.980 154 Q CA 1.642 57.406 55.803 -0.065 0.000 0.869 154 Q CB 0.131 28.854 28.738 -0.026 0.000 0.912 154 Q HN 0.595 nan 8.270 nan 0.000 0.436 155 E N -0.314 119.874 120.200 -0.020 0.000 2.482 155 E HA 0.109 4.459 4.350 0.000 0.000 0.196 155 E C -0.019 176.398 176.600 -0.305 0.000 1.047 155 E CA 0.138 56.514 56.400 -0.039 0.000 0.869 155 E CB 0.004 29.779 29.700 0.125 0.000 0.836 155 E HN 0.392 nan 8.360 nan 0.000 0.520 156 A N 3.112 125.634 122.820 -0.496 0.000 2.498 156 A HA 0.166 4.486 4.320 0.000 0.000 0.239 156 A C -2.150 175.035 177.584 -0.664 0.000 1.068 156 A CA -1.272 50.109 52.037 -1.093 0.000 0.766 156 A CB -0.207 18.359 19.000 -0.723 0.000 1.003 156 A HN -0.094 nan 8.150 nan 0.000 0.497 157 P HA 0.088 nan 4.420 nan 0.000 0.268 157 P C -2.488 174.764 177.300 -0.081 0.000 1.189 157 P CA -0.592 62.278 63.100 -0.383 0.000 0.771 157 P CB -0.618 30.782 31.700 -0.499 0.000 0.822 158 P HA -0.036 nan 4.420 nan 0.000 0.268 158 P C 0.996 178.142 177.300 -0.258 0.000 1.208 158 P CA -0.152 62.918 63.100 -0.049 0.000 0.777 158 P CB 0.254 31.906 31.700 -0.080 0.000 0.875 159 L N 3.121 123.927 121.223 -0.696 0.000 2.079 159 L HA -0.184 4.157 4.340 0.000 0.000 0.210 159 L C 2.073 178.607 176.870 -0.560 0.000 1.081 159 L CA 2.119 56.275 54.840 -1.141 0.000 0.752 159 L CB -1.039 40.137 42.059 -1.471 0.000 0.896 159 L HN 0.310 nan 8.230 nan 0.000 0.433 160 M N -0.538 118.862 119.600 -0.334 0.000 2.159 160 M HA -0.177 4.303 4.480 0.000 0.000 0.263 160 M C 1.688 177.916 176.300 -0.120 0.000 1.063 160 M CA 1.772 56.968 55.300 -0.173 0.000 1.110 160 M CB -0.570 31.998 32.600 -0.053 0.000 1.374 160 M HN 0.304 nan 8.290 nan 0.000 0.411 161 D N -1.338 118.995 120.400 -0.111 0.000 2.178 161 D HA -0.182 4.459 4.640 0.000 0.000 0.202 161 D C 1.820 178.063 176.300 -0.094 0.000 0.974 161 D CA 1.224 55.190 54.000 -0.056 0.000 0.841 161 D CB -0.538 40.231 40.800 -0.053 0.000 0.953 161 D HN 0.533 nan 8.370 nan 0.000 0.478 162 Y N 1.568 121.629 120.300 -0.398 0.000 2.293 162 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 162 Y C 2.112 177.880 175.900 -0.219 0.000 1.137 162 Y CA 1.015 58.811 58.100 -0.507 0.000 1.202 162 Y CB -0.240 37.964 38.460 -0.426 0.000 0.990 162 Y HN -0.118 nan 8.280 nan 0.000 0.537 163 L N -0.216 120.923 121.223 -0.140 0.000 2.275 163 L HA -0.006 4.334 4.340 0.000 0.000 0.215 163 L C 1.995 178.813 176.870 -0.087 0.000 1.119 163 L CA 0.592 55.312 54.840 -0.200 0.000 0.790 163 L CB -1.366 40.471 42.059 -0.371 0.000 0.919 163 L HN 0.529 nan 8.230 nan 0.000 0.443 164 G N 0.723 109.521 108.800 -0.002 0.000 2.614 164 G HA2 -0.395 3.566 3.960 0.000 0.000 0.303 164 G HA3 -0.395 3.566 3.960 0.000 0.000 0.303 164 G C 0.538 175.507 174.900 0.116 0.000 1.270 164 G CA 0.503 45.649 45.100 0.077 0.000 0.988 164 G HN 0.293 nan 8.290 nan 0.000 0.551 165 D N 1.049 121.544 120.400 0.158 0.000 2.310 165 D HA 0.121 4.761 4.640 0.000 0.000 0.212 165 D C 2.668 179.182 176.300 0.356 0.000 0.965 165 D CA 1.401 55.553 54.000 0.253 0.000 0.879 165 D CB -0.443 40.535 40.800 0.295 0.000 0.921 165 D HN 0.673 nan 8.370 nan 0.000 0.510 166 A N 1.138 124.087 122.820 0.216 0.000 2.015 166 A HA 0.003 4.323 4.320 0.000 0.000 0.219 166 A C 2.342 180.083 177.584 0.261 0.000 1.163 166 A CA 1.502 53.676 52.037 0.229 0.000 0.646 166 A CB -0.352 18.665 19.000 0.029 0.000 0.806 166 A HN 0.213 nan 8.150 nan 0.000 0.448 167 A N -1.260 121.650 122.820 0.150 0.000 1.940 167 A HA -0.216 4.104 4.320 0.000 0.000 0.219 167 A C 1.945 179.718 177.584 0.314 0.000 1.176 167 A CA 1.555 53.672 52.037 0.133 0.000 0.631 167 A CB -0.907 18.156 19.000 0.105 0.000 0.814 167 A HN 0.874 nan 8.150 nan 0.000 0.446 168 W N -0.546 120.846 121.300 0.152 0.000 2.363 168 W HA -0.206 4.454 4.660 0.000 0.000 0.296 168 W C 1.722 178.256 176.519 0.024 0.000 1.212 168 W CA 1.953 59.334 57.345 0.060 0.000 1.260 168 W CB -0.283 29.137 29.460 -0.066 0.000 1.131 168 W HN 0.450 nan 8.180 nan 0.000 0.530 169 Y N -0.280 120.227 120.300 0.345 0.000 2.337 169 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 169 Y C 2.288 178.243 175.900 0.091 0.000 1.123 169 Y CA 1.352 59.563 58.100 0.186 0.000 1.201 169 Y CB -0.810 37.800 38.460 0.250 0.000 1.011 169 Y HN -0.123 nan 8.280 nan 0.000 0.545 170 L N -0.464 120.910 121.223 0.251 0.000 2.240 170 L HA -0.112 4.228 4.340 0.000 0.000 0.211 170 L C 2.050 179.082 176.870 0.271 0.000 1.106 170 L CA 0.951 55.908 54.840 0.195 0.000 0.793 170 L CB -0.410 41.601 42.059 -0.080 0.000 0.927 170 L HN 0.244 nan 8.230 nan 0.000 0.446 171 E N 0.308 120.619 120.200 0.186 0.000 2.118 171 E HA -0.219 4.131 4.350 0.000 0.000 0.195 171 E C -0.577 176.070 176.600 0.078 0.000 0.992 171 E CA 1.303 57.740 56.400 0.062 0.000 0.804 171 E CB -0.846 28.879 29.700 0.041 0.000 0.741 171 E HN 0.438 nan 8.360 nan 0.000 0.458 172 P HA -0.205 nan 4.420 nan 0.000 0.214 172 P C 1.460 178.941 177.300 0.303 0.000 1.163 172 P CA 1.337 64.592 63.100 0.259 0.000 0.889 172 P CB 0.009 31.824 31.700 0.191 0.000 0.790 173 M N -2.429 117.390 119.600 0.365 0.000 2.236 173 M HA 0.049 4.529 4.480 0.000 0.000 0.266 173 M C 1.550 177.966 176.300 0.194 0.000 1.070 173 M CA 1.786 57.310 55.300 0.373 0.000 1.137 173 M CB -0.953 31.835 32.600 0.314 0.000 1.378 173 M HN -0.251 nan 8.290 nan 0.000 0.426 174 F N -0.204 119.737 119.950 -0.016 0.000 2.416 174 F HA 0.129 4.657 4.527 0.000 0.000 0.296 174 F C 2.410 177.973 175.800 -0.396 0.000 1.099 174 F CA 1.142 59.068 58.000 -0.124 0.000 1.427 174 F CB -0.269 38.650 39.000 -0.134 0.000 1.079 174 F HN 0.188 nan 8.300 nan 0.000 0.536 175 K N -1.361 118.783 120.400 -0.428 0.000 2.354 175 K HA 0.024 4.345 4.320 0.000 0.000 0.210 175 K C 1.834 178.147 176.600 -0.478 0.000 1.184 175 K CA 0.201 56.047 56.287 -0.735 0.000 0.880 175 K CB -0.119 31.670 32.500 -1.185 0.000 1.328 175 K HN 0.080 nan 8.250 nan 0.000 0.466 176 H N 0.789 119.773 119.070 -0.143 0.000 2.524 176 H HA 0.004 4.561 4.556 0.000 0.000 0.282 176 H C 1.980 177.215 175.328 -0.155 0.000 1.016 176 H CA 1.327 57.296 56.048 -0.131 0.000 1.270 176 H CB 0.277 29.961 29.762 -0.130 0.000 1.394 176 H HN 0.304 nan 8.280 nan 0.000 0.568 177 S N -0.657 115.015 115.700 -0.046 0.000 2.481 177 S HA 0.064 4.534 4.470 0.000 0.000 0.231 177 S C 1.891 176.469 174.600 -0.037 0.000 0.996 177 S CA 0.830 58.979 58.200 -0.085 0.000 0.942 177 S CB 0.089 63.354 63.200 0.109 0.000 0.768 177 S HN 0.579 nan 8.310 nan 0.000 0.520 178 G N -0.292 108.486 108.800 -0.037 0.000 2.211 178 G HA2 0.317 4.277 3.960 0.000 0.000 0.201 178 G HA3 0.317 4.277 3.960 0.000 0.000 0.201 178 G C 0.774 175.672 174.900 -0.004 0.000 0.997 178 G CA -0.115 44.974 45.100 -0.017 0.000 0.652 178 G HN 1.927 nan 8.290 nan 0.000 0.500 179 G N -1.029 107.768 108.800 -0.004 0.000 2.617 179 G HA2 0.344 4.304 3.960 0.000 0.000 0.686 179 G HA3 0.344 4.304 3.960 0.000 0.000 0.686 179 G C -0.577 174.337 174.900 0.023 0.000 1.214 179 G CA -0.297 44.815 45.100 0.020 0.000 0.796 179 G HN 1.132 nan 8.290 nan 0.000 0.654 180 L N 0.511 121.756 121.223 0.037 0.000 2.322 180 L HA 0.766 5.106 4.340 0.000 0.000 0.269 180 L C 0.500 177.275 176.870 -0.158 0.000 1.012 180 L CA -1.074 53.742 54.840 -0.041 0.000 0.815 180 L CB 1.911 43.935 42.059 -0.058 0.000 1.295 180 L HN 0.804 nan 8.230 nan 0.000 0.438 181 E N 1.572 121.590 120.200 -0.305 0.000 2.256 181 E HA 0.518 4.869 4.350 0.000 0.000 0.267 181 E C -1.383 174.825 176.600 -0.654 0.000 0.892 181 E CA -1.006 55.057 56.400 -0.562 0.000 0.775 181 E CB 2.965 32.490 29.700 -0.292 0.000 1.207 181 E HN 0.200 nan 8.360 nan 0.000 0.420 182 L N 2.355 123.014 121.223 -0.940 0.000 2.264 182 L HA 0.230 4.570 4.340 0.000 0.000 0.289 182 L C -1.074 175.642 176.870 -0.258 0.000 1.044 182 L CA -0.626 53.860 54.840 -0.591 0.000 0.807 182 L CB 1.419 43.033 42.059 -0.741 0.000 1.192 182 L HN 0.434 nan 8.230 nan 0.000 0.425 183 V N 6.072 125.921 119.914 -0.108 0.000 2.406 183 V HA 0.606 4.726 4.120 0.000 0.000 0.272 183 V C 0.937 177.093 176.094 0.103 0.000 1.043 183 V CA 0.018 62.305 62.300 -0.022 0.000 0.915 183 V CB 0.540 32.345 31.823 -0.030 0.000 0.988 183 V HN 0.924 nan 8.190 nan 0.000 0.466 184 G N 5.287 114.139 108.800 0.087 0.000 2.606 184 G HA2 0.616 4.576 3.960 0.000 0.000 0.262 184 G HA3 0.616 4.576 3.960 0.000 0.000 0.262 184 G C -2.060 172.837 174.900 -0.006 0.000 1.394 184 G CA -0.968 44.190 45.100 0.097 0.000 1.044 184 G HN 0.679 nan 8.290 nan 0.000 0.553 185 P HA 0.116 nan 4.420 nan 0.000 0.268 185 P C -2.505 174.649 177.300 -0.243 0.000 1.189 185 P CA -0.433 62.594 63.100 -0.122 0.000 0.771 185 P CB -0.097 31.517 31.700 -0.144 0.000 0.822 186 P HA 0.163 nan 4.420 nan 0.000 0.274 186 P C 0.322 177.375 177.300 -0.411 0.000 1.231 186 P CA 0.003 62.685 63.100 -0.697 0.000 0.790 186 P CB 0.458 31.409 31.700 -1.250 0.000 0.951 187 G N 1.804 110.445 108.800 -0.266 0.000 2.483 187 G HA2 0.356 4.316 3.960 0.000 0.000 0.248 187 G HA3 0.356 4.316 3.960 0.000 0.000 0.248 187 G C -0.634 174.146 174.900 -0.200 0.000 1.248 187 G CA -0.477 44.520 45.100 -0.172 0.000 0.838 187 G HN 0.420 nan 8.290 nan 0.000 0.566 188 K N 0.760 121.063 120.400 -0.162 0.000 2.578 188 K HA 0.504 4.824 4.320 0.000 0.000 0.250 188 K C -1.365 175.233 176.600 -0.003 0.000 0.955 188 K CA -0.564 55.645 56.287 -0.130 0.000 0.825 188 K CB 2.692 35.001 32.500 -0.318 0.000 1.151 188 K HN 0.289 nan 8.250 nan 0.000 0.432 189 V N 2.303 122.272 119.914 0.091 0.000 2.888 189 V HA 0.354 4.474 4.120 0.000 0.000 0.309 189 V C -0.454 175.726 176.094 0.143 0.000 1.114 189 V CA -1.060 61.300 62.300 0.101 0.000 0.940 189 V CB 2.289 34.175 31.823 0.105 0.000 1.021 189 V HN 0.429 nan 8.190 nan 0.000 0.426 190 V N 5.258 125.242 119.914 0.117 0.000 2.509 190 V HA 0.536 4.656 4.120 0.000 0.000 0.284 190 V C -0.023 176.138 176.094 0.113 0.000 1.047 190 V CA -0.279 62.094 62.300 0.122 0.000 0.952 190 V CB 1.391 33.270 31.823 0.093 0.000 0.988 190 V HN 0.772 nan 8.190 nan 0.000 0.469 191 I N 1.543 122.187 120.570 0.124 0.000 2.693 191 I HA 0.645 4.816 4.170 0.000 0.000 0.303 191 I C -0.009 176.154 176.117 0.075 0.000 1.025 191 I CA -0.975 60.386 61.300 0.102 0.000 1.086 191 I CB 1.987 40.059 38.000 0.119 0.000 1.268 191 I HN 0.248 nan 8.210 nan 0.000 0.440 192 K N 4.200 124.631 120.400 0.051 0.000 2.758 192 K HA 0.604 4.924 4.320 0.000 0.000 0.250 192 K C -0.534 176.078 176.600 0.021 0.000 1.268 192 K CA -0.098 56.209 56.287 0.033 0.000 1.228 192 K CB 0.253 32.768 32.500 0.025 0.000 1.715 192 K HN 0.778 nan 8.250 nan 0.000 0.334 193 A N 0.899 123.734 122.820 0.025 0.000 2.469 193 A HA 0.391 4.711 4.320 0.000 0.000 0.299 193 A C -0.304 177.286 177.584 0.010 0.000 1.098 193 A CA -0.817 51.212 52.037 -0.013 0.000 0.737 193 A CB 1.184 20.152 19.000 -0.054 0.000 1.312 193 A HN 0.405 nan 8.150 nan 0.000 0.414 194 N N 1.454 120.128 118.700 -0.044 0.000 2.508 194 N HA -0.002 4.738 4.740 0.000 0.000 0.264 194 N C 1.351 176.839 175.510 -0.036 0.000 1.216 194 N CA 0.017 53.068 53.050 0.001 0.000 0.943 194 N CB 0.469 38.914 38.487 -0.069 0.000 1.113 194 N HN 0.870 nan 8.380 nan 0.000 0.447 195 W N 4.314 125.684 121.300 0.116 0.000 2.350 195 W HA -0.115 4.545 4.660 0.000 0.000 0.289 195 W C 0.747 177.238 176.519 -0.047 0.000 1.215 195 W CA 0.427 57.828 57.345 0.093 0.000 1.236 195 W CB -0.510 29.107 29.460 0.260 0.000 1.130 195 W HN 0.513 nan 8.180 nan 0.000 0.541 196 K N 0.834 120.730 120.400 -0.839 0.000 2.288 196 K HA 0.014 4.334 4.320 0.000 0.000 0.201 196 K C 2.567 178.859 176.600 -0.514 0.000 1.048 196 K CA 1.169 56.989 56.287 -0.778 0.000 0.956 196 K CB -0.260 31.831 32.500 -0.682 0.000 0.746 196 K HN 0.141 nan 8.250 nan 0.000 0.461 197 A N 2.426 124.914 122.820 -0.554 0.000 1.873 197 A HA -0.079 4.241 4.320 0.000 0.000 0.215 197 A C -0.498 176.789 177.584 -0.496 0.000 1.186 197 A CA 1.065 52.791 52.037 -0.519 0.000 0.616 197 A CB -1.225 17.477 19.000 -0.496 0.000 0.823 197 A HN 0.156 nan 8.150 nan 0.000 0.442 198 P HA -0.016 nan 4.420 nan 0.000 0.218 198 P C 1.587 178.317 177.300 -0.949 0.000 1.152 198 P CA 1.726 64.225 63.100 -1.003 0.000 0.826 198 P CB -0.137 30.325 31.700 -2.064 0.000 0.790 199 A N 1.609 123.896 122.820 -0.888 0.000 1.902 199 A HA -0.219 4.101 4.320 0.000 0.000 0.217 199 A C 2.306 179.517 177.584 -0.622 0.000 1.181 199 A CA 2.017 53.756 52.037 -0.496 0.000 0.623 199 A CB -1.370 17.509 19.000 -0.201 0.000 0.818 199 A HN 0.397 nan 8.150 nan 0.000 0.443 200 E N -0.254 119.480 120.200 -0.776 0.000 2.150 200 E HA -0.218 4.132 4.350 0.000 0.000 0.193 200 E C 1.864 178.041 176.600 -0.704 0.000 0.985 200 E CA 1.165 57.023 56.400 -0.903 0.000 0.814 200 E CB -0.527 28.801 29.700 -0.620 0.000 0.752 200 E HN 0.680 nan 8.360 nan 0.000 0.466 201 N N 0.075 118.529 118.700 -0.411 0.000 2.142 201 N HA -0.138 4.603 4.740 0.000 0.000 0.186 201 N C 1.523 176.947 175.510 -0.143 0.000 1.023 201 N CA 1.107 53.993 53.050 -0.273 0.000 0.852 201 N CB -0.149 38.208 38.487 -0.217 0.000 0.998 201 N HN 0.163 nan 8.380 nan 0.000 0.424 202 F N 0.716 120.542 119.950 -0.205 0.000 2.259 202 F HA 0.019 4.546 4.527 0.000 0.000 0.298 202 F C 2.344 178.068 175.800 -0.126 0.000 1.088 202 F CA 0.242 58.201 58.000 -0.068 0.000 1.358 202 F CB -0.620 38.424 39.000 0.074 0.000 1.040 202 F HN -0.130 nan 8.300 nan 0.000 0.505 203 V N -1.029 118.830 119.914 -0.091 0.000 2.548 203 V HA 0.005 4.126 4.120 0.000 0.000 0.249 203 V C 1.801 177.811 176.094 -0.140 0.000 1.055 203 V CA 1.991 64.211 62.300 -0.132 0.000 1.065 203 V CB -0.191 31.475 31.823 -0.262 0.000 0.681 203 V HN 0.397 nan 8.190 nan 0.000 0.462 204 G N -1.240 107.427 108.800 -0.222 0.000 4.541 204 G HA2 0.105 4.066 3.960 0.000 0.000 0.246 204 G HA3 0.105 4.066 3.960 0.000 0.000 0.246 204 G C -0.462 174.508 174.900 0.117 0.000 1.034 204 G CA 0.176 45.239 45.100 -0.061 0.000 0.818 204 G HN 0.355 nan 8.290 nan 0.000 0.359 205 D N 1.519 121.962 120.400 0.073 0.000 2.493 205 D HA 0.588 5.228 4.640 0.000 0.000 0.235 205 D C 1.287 177.779 176.300 0.319 0.000 1.117 205 D CA -0.029 54.137 54.000 0.276 0.000 0.930 205 D CB 1.049 41.953 40.800 0.173 0.000 1.010 205 D HN 0.081 nan 8.370 nan 0.000 0.514 206 A N 3.402 126.361 122.820 0.232 0.000 2.081 206 A HA -0.115 4.205 4.320 0.000 0.000 0.214 206 A C 1.640 179.362 177.584 0.230 0.000 1.158 206 A CA 0.206 52.337 52.037 0.157 0.000 0.724 206 A CB -0.459 18.566 19.000 0.041 0.000 0.826 206 A HN 0.567 nan 8.150 nan 0.000 0.463 207 Y N 1.837 122.219 120.300 0.137 0.000 2.256 207 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 207 Y C 2.485 178.472 175.900 0.145 0.000 1.155 207 Y CA 1.752 59.916 58.100 0.107 0.000 1.203 207 Y CB -0.567 37.944 38.460 0.084 0.000 0.980 207 Y HN 0.760 nan 8.280 nan 0.000 0.530 208 H N -1.909 117.248 119.070 0.146 0.000 2.535 208 H HA 0.022 4.578 4.556 0.000 0.000 0.273 208 H C 2.118 177.510 175.328 0.107 0.000 0.983 208 H CA 1.186 57.265 56.048 0.050 0.000 1.238 208 H CB -0.899 28.887 29.762 0.039 0.000 1.412 208 H HN 0.207 nan 8.280 nan 0.000 0.562 209 V N 1.747 121.408 119.914 -0.422 0.000 2.252 209 V HA -0.250 3.870 4.120 0.000 0.000 0.249 209 V C 3.056 179.131 176.094 -0.031 0.000 1.056 209 V CA 2.238 64.375 62.300 -0.272 0.000 1.022 209 V CB -1.205 30.545 31.823 -0.122 0.000 0.641 209 V HN 0.663 nan 8.190 nan 0.000 0.445 210 G N -2.028 106.799 108.800 0.044 0.000 2.422 210 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 210 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 210 G C 1.497 176.478 174.900 0.136 0.000 1.146 210 G CA 0.736 45.897 45.100 0.100 0.000 0.769 210 G HN 0.602 nan 8.290 nan 0.000 0.547 211 W N 0.720 121.966 121.300 -0.090 0.000 2.539 211 W HA -0.015 4.645 4.660 0.000 0.000 0.299 211 W C 2.458 178.901 176.519 -0.127 0.000 1.165 211 W CA 1.257 58.542 57.345 -0.100 0.000 1.400 211 W CB -0.134 29.257 29.460 -0.115 0.000 1.123 211 W HN 0.172 nan 8.180 nan 0.000 0.533 212 T N -0.250 114.267 114.554 -0.062 0.000 2.720 212 T HA -0.201 4.150 4.350 0.000 0.000 0.268 212 T C 0.954 175.411 174.700 -0.405 0.000 1.037 212 T CA 1.271 63.223 62.100 -0.247 0.000 1.144 212 T CB -0.479 68.263 68.868 -0.210 0.000 0.864 212 T HN 0.113 nan 8.240 nan 0.000 0.444 213 H N 0.142 119.110 119.070 -0.169 0.000 2.537 213 H HA 0.561 5.117 4.556 0.000 0.000 0.295 213 H C 1.936 177.057 175.328 -0.344 0.000 1.054 213 H CA 0.112 55.983 56.048 -0.294 0.000 1.156 213 H CB -0.295 29.268 29.762 -0.332 0.000 1.468 213 H HN 0.328 nan 8.280 nan 0.000 0.551 214 A N 1.144 123.826 122.820 -0.230 0.000 1.892 214 A HA -0.240 4.080 4.320 0.000 0.000 0.218 214 A C 2.590 180.041 177.584 -0.222 0.000 1.188 214 A CA 2.208 54.106 52.037 -0.232 0.000 0.631 214 A CB -0.496 18.288 19.000 -0.360 0.000 0.822 214 A HN 0.506 nan 8.150 nan 0.000 0.447 215 S N -0.789 114.769 115.700 -0.235 0.000 2.383 215 S HA -0.099 4.371 4.470 0.000 0.000 0.227 215 S C 2.011 176.490 174.600 -0.201 0.000 1.026 215 S CA 1.580 59.665 58.200 -0.192 0.000 0.981 215 S CB -0.591 62.508 63.200 -0.169 0.000 0.818 215 S HN 0.437 nan 8.310 nan 0.000 0.472 216 S N 2.063 117.580 115.700 -0.306 0.000 2.371 216 S HA 0.198 4.669 4.470 0.000 0.000 0.224 216 S C 1.809 176.118 174.600 -0.485 0.000 1.029 216 S CA 1.039 58.970 58.200 -0.449 0.000 0.978 216 S CB -0.533 61.968 63.200 -1.166 0.000 0.833 216 S HN 0.424 nan 8.310 nan 0.000 0.466 217 L N 0.940 121.846 121.223 -0.529 0.000 2.017 217 L HA -0.093 4.247 4.340 0.000 0.000 0.208 217 L C 2.690 179.523 176.870 -0.061 0.000 1.073 217 L CA 1.416 56.125 54.840 -0.218 0.000 0.745 217 L CB -0.384 41.600 42.059 -0.124 0.000 0.894 217 L HN 0.196 nan 8.230 nan 0.000 0.432 218 R N -0.327 120.121 120.500 -0.087 0.000 2.081 218 R HA -0.124 4.216 4.340 0.000 0.000 0.235 218 R C 2.375 178.650 176.300 -0.042 0.000 1.131 218 R CA 1.789 57.859 56.100 -0.051 0.000 0.960 218 R CB -0.096 30.162 30.300 -0.070 0.000 0.856 218 R HN 0.201 nan 8.270 nan 0.000 0.436 219 S N -0.609 115.049 115.700 -0.069 0.000 2.414 219 S HA 0.020 4.490 4.470 0.000 0.000 0.227 219 S C 1.784 176.374 174.600 -0.017 0.000 1.022 219 S CA 0.824 58.977 58.200 -0.079 0.000 0.958 219 S CB -0.100 63.000 63.200 -0.168 0.000 0.797 219 S HN 0.648 nan 8.310 nan 0.000 0.493 220 G N 0.448 109.291 108.800 0.072 0.000 2.453 220 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 220 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 220 G C 0.330 175.374 174.900 0.240 0.000 1.201 220 G CA 1.166 46.436 45.100 0.284 0.000 0.784 220 G HN 0.464 nan 8.290 nan 0.000 0.545 221 E N -1.018 119.287 120.200 0.176 0.000 3.125 221 E HA -0.142 4.209 4.350 0.000 0.000 0.321 221 E C 0.402 177.082 176.600 0.134 0.000 0.895 221 E CA 0.565 57.043 56.400 0.128 0.000 1.078 221 E CB -1.700 28.056 29.700 0.093 0.000 1.515 221 E HN 0.670 nan 8.360 nan 0.000 0.398 222 S N -0.718 115.084 115.700 0.171 0.000 2.693 222 S HA 0.557 5.027 4.470 0.000 0.000 0.276 222 S C 1.553 176.174 174.600 0.035 0.000 1.192 222 S CA -0.322 57.952 58.200 0.123 0.000 0.994 222 S CB 1.024 64.372 63.200 0.246 0.000 1.012 222 S HN 0.494 nan 8.310 nan 0.000 0.550 223 I N -2.734 117.763 120.570 -0.122 0.000 2.761 223 I HA 0.183 4.353 4.170 0.000 0.000 0.261 223 I C 0.705 176.728 176.117 -0.156 0.000 1.198 223 I CA 0.837 62.022 61.300 -0.191 0.000 1.482 223 I CB -0.469 37.334 38.000 -0.329 0.000 1.100 223 I HN 0.419 nan 8.210 nan 0.000 0.445 224 F N 1.504 121.497 119.950 0.073 0.000 2.731 224 F HA 0.258 4.785 4.527 0.000 0.000 0.304 224 F C 2.322 178.180 175.800 0.096 0.000 1.133 224 F CA -0.217 57.826 58.000 0.072 0.000 1.380 224 F CB -0.867 38.163 39.000 0.049 0.000 1.079 224 F HN -0.008 nan 8.300 nan 0.000 0.550 225 S N 0.025 115.859 115.700 0.223 0.000 2.359 225 S HA -0.302 4.168 4.470 0.000 0.000 0.222 225 S C 2.425 177.092 174.600 0.112 0.000 1.038 225 S CA 1.882 60.172 58.200 0.150 0.000 1.051 225 S CB -0.729 62.533 63.200 0.104 0.000 0.944 225 S HN 0.502 nan 8.310 nan 0.000 0.433 226 S N 1.298 117.062 115.700 0.106 0.000 2.434 226 S HA -0.173 4.297 4.470 0.000 0.000 0.243 226 S C 1.609 176.265 174.600 0.094 0.000 1.045 226 S CA 1.170 59.423 58.200 0.090 0.000 1.019 226 S CB -0.724 62.533 63.200 0.094 0.000 0.811 226 S HN 0.499 nan 8.310 nan 0.000 0.485 227 L N 1.043 122.334 121.223 0.113 0.000 2.362 227 L HA 0.096 4.436 4.340 0.000 0.000 0.219 227 L C 1.520 178.443 176.870 0.089 0.000 1.134 227 L CA 0.231 55.135 54.840 0.107 0.000 0.807 227 L CB -1.145 40.983 42.059 0.116 0.000 0.927 227 L HN 0.393 nan 8.230 nan 0.000 0.447 228 A N 0.838 123.693 122.820 0.058 0.000 2.591 228 A HA 0.255 4.575 4.320 0.000 0.000 0.244 228 A C 1.513 179.120 177.584 0.038 0.000 1.031 228 A CA 0.772 52.817 52.037 0.013 0.000 0.767 228 A CB -0.544 18.444 19.000 -0.021 0.000 0.942 228 A HN 0.644 nan 8.150 nan 0.000 0.514 229 G N 2.481 111.297 108.800 0.027 0.000 2.160 229 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 229 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 229 G C 0.339 175.454 174.900 0.357 0.000 1.008 229 G CA 0.542 45.709 45.100 0.112 0.000 0.724 229 G HN 1.691 nan 8.290 nan 0.000 0.514 230 N N -2.443 116.427 118.700 0.283 0.000 2.740 230 N HA -0.232 4.508 4.740 0.000 0.000 0.248 230 N C 1.397 176.997 175.510 0.150 0.000 1.062 230 N CA 1.731 54.910 53.050 0.215 0.000 0.704 230 N CB -1.357 37.250 38.487 0.200 0.000 0.968 230 N HN 1.541 nan 8.380 nan 0.000 0.547 231 A N -1.296 121.599 122.820 0.125 0.000 2.123 231 A HA 0.521 4.841 4.320 0.000 0.000 0.214 231 A C 0.977 178.608 177.584 0.080 0.000 1.152 231 A CA 1.458 53.552 52.037 0.094 0.000 0.728 231 A CB 0.395 19.441 19.000 0.077 0.000 0.814 231 A HN 0.716 nan 8.150 nan 0.000 0.464 232 A N -0.950 121.921 122.820 0.085 0.000 2.488 232 A HA 0.601 4.921 4.320 0.000 0.000 0.298 232 A C -1.268 176.365 177.584 0.082 0.000 1.044 232 A CA -0.475 51.608 52.037 0.077 0.000 0.693 232 A CB 0.790 19.835 19.000 0.075 0.000 1.272 232 A HN 0.378 nan 8.150 nan 0.000 0.402 233 L N 3.555 124.821 121.223 0.071 0.000 2.292 233 L HA 0.584 4.924 4.340 0.000 0.000 0.284 233 L C -1.866 175.045 176.870 0.069 0.000 1.065 233 L CA -1.401 53.481 54.840 0.069 0.000 0.806 233 L CB 0.476 42.568 42.059 0.055 0.000 1.175 233 L HN 0.564 nan 8.230 nan 0.000 0.431 234 P HA 0.108 nan 4.420 nan 0.000 0.267 234 P C -2.539 174.808 177.300 0.078 0.000 1.195 234 P CA -0.738 62.412 63.100 0.083 0.000 0.773 234 P CB -0.667 31.080 31.700 0.078 0.000 0.837 235 P HA 0.058 nan 4.420 nan 0.000 0.267 235 P C -0.101 177.249 177.300 0.084 0.000 1.200 235 P CA 0.089 63.239 63.100 0.084 0.000 0.772 235 P CB 0.225 31.981 31.700 0.093 0.000 0.855 236 E N 1.543 121.784 120.200 0.068 0.000 2.529 236 E HA 0.242 4.592 4.350 0.000 0.000 0.259 236 E C 1.188 177.843 176.600 0.091 0.000 0.966 236 E CA 1.304 57.744 56.400 0.067 0.000 0.937 236 E CB -0.677 29.054 29.700 0.051 0.000 0.923 236 E HN 0.746 nan 8.360 nan 0.000 0.468 237 G N 2.821 111.688 108.800 0.112 0.000 2.143 237 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 237 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 237 G C 0.787 175.854 174.900 0.279 0.000 0.991 237 G CA 0.512 45.713 45.100 0.167 0.000 0.689 237 G HN 0.855 nan 8.290 nan 0.000 0.522 238 A N -0.856 122.106 122.820 0.237 0.000 2.206 238 A HA 0.631 4.951 4.320 0.000 0.000 0.211 238 A C 1.688 179.450 177.584 0.295 0.000 1.158 238 A CA 1.821 54.032 52.037 0.290 0.000 0.761 238 A CB 0.024 19.126 19.000 0.169 0.000 0.801 238 A HN 2.256 nan 8.150 nan 0.000 0.473 239 G N -1.674 107.236 108.800 0.184 0.000 2.341 239 G HA2 0.500 4.461 3.960 0.000 0.000 0.299 239 G HA3 0.500 4.461 3.960 0.000 0.000 0.299 239 G C -1.480 173.346 174.900 -0.124 0.000 1.274 239 G CA 0.012 45.012 45.100 -0.166 0.000 0.853 239 G HN 0.844 nan 8.290 nan 0.000 0.493 240 L N -3.037 118.038 121.223 -0.247 0.000 2.765 240 L HA 0.848 5.188 4.340 0.000 0.000 0.263 240 L C -1.223 175.551 176.870 -0.160 0.000 1.068 240 L CA -1.191 53.547 54.840 -0.169 0.000 0.903 240 L CB 0.733 42.663 42.059 -0.216 0.000 1.512 240 L HN 0.763 nan 8.230 nan 0.000 0.404 241 Q N 1.155 120.892 119.800 -0.105 0.000 2.394 241 Q HA 0.845 5.185 4.340 0.000 0.000 0.273 241 Q C -0.916 175.033 176.000 -0.085 0.000 1.089 241 Q CA -0.639 55.113 55.803 -0.085 0.000 0.812 241 Q CB 3.005 31.735 28.738 -0.012 0.000 1.353 241 Q HN 0.729 nan 8.270 nan 0.000 0.438 242 M N -1.246 118.281 119.600 -0.121 0.000 2.575 242 M HA 0.826 5.306 4.480 0.000 0.000 0.284 242 M C -1.009 175.289 176.300 -0.003 0.000 1.253 242 M CA -0.423 54.828 55.300 -0.083 0.000 0.861 242 M CB 2.187 34.618 32.600 -0.282 0.000 1.733 242 M HN 0.446 nan 8.290 nan 0.000 0.462 243 T N -0.052 114.568 114.554 0.110 0.000 2.787 243 T HA 0.945 5.296 4.350 0.000 0.000 0.297 243 T C -1.504 173.336 174.700 0.234 0.000 1.221 243 T CA 0.144 62.335 62.100 0.153 0.000 1.006 243 T CB 1.312 70.298 68.868 0.195 0.000 1.328 243 T HN 1.493 nan 8.240 nan 0.000 0.509 244 S N 0.616 116.380 115.700 0.106 0.000 2.651 244 S HA 0.476 4.946 4.470 0.000 0.000 0.279 244 S C 0.837 175.041 174.600 -0.661 0.000 1.148 244 S CA -0.746 57.378 58.200 -0.127 0.000 0.837 244 S CB 1.725 64.878 63.200 -0.078 0.000 1.138 244 S HN 0.895 nan 8.310 nan 0.000 0.478 245 K N -0.188 119.365 120.400 -1.413 0.000 2.063 245 K HA -0.096 4.224 4.320 0.000 0.000 0.208 245 K C 0.588 176.618 176.600 -0.951 0.000 1.048 245 K CA 1.656 56.844 56.287 -1.833 0.000 0.928 245 K CB -0.361 30.974 32.500 -1.941 0.000 0.713 245 K HN 0.754 nan 8.250 nan 0.000 0.442 246 Y N -0.914 119.092 120.300 -0.491 0.000 2.493 246 Y HA 0.199 4.749 4.550 0.000 0.000 0.275 246 Y C 1.314 176.810 175.900 -0.673 0.000 1.183 246 Y CA 0.211 58.037 58.100 -0.457 0.000 1.258 246 Y CB 1.189 39.303 38.460 -0.576 0.000 1.108 246 Y HN 0.401 nan 8.280 nan 0.000 0.521 247 G N -0.918 107.641 108.800 -0.402 0.000 2.278 247 G HA2 -0.255 3.705 3.960 0.000 0.000 0.210 247 G HA3 -0.255 3.705 3.960 0.000 0.000 0.210 247 G C 0.324 175.256 174.900 0.052 0.000 1.000 247 G CA -0.044 44.834 45.100 -0.370 0.000 0.635 247 G HN 0.190 nan 8.290 nan 0.000 0.495 248 S N 0.650 116.348 115.700 -0.003 0.000 2.576 248 S HA 0.619 5.089 4.470 0.000 0.000 0.276 248 S C 0.621 175.264 174.600 0.072 0.000 1.339 248 S CA 0.618 58.876 58.200 0.097 0.000 1.039 248 S CB 1.508 64.706 63.200 -0.003 0.000 0.902 248 S HN 1.704 nan 8.310 nan 0.000 0.516 249 G N 0.671 109.518 108.800 0.078 0.000 2.559 249 G HA2 0.672 4.632 3.960 0.000 0.000 0.291 249 G HA3 0.672 4.632 3.960 0.000 0.000 0.291 249 G C -1.296 173.592 174.900 -0.020 0.000 1.424 249 G CA -0.818 44.297 45.100 0.025 0.000 0.786 249 G HN 0.784 nan 8.290 nan 0.000 0.485 250 M N -0.979 118.573 119.600 -0.079 0.000 2.895 250 M HA 0.736 5.216 4.480 0.000 0.000 0.271 250 M C -0.706 175.519 176.300 -0.125 0.000 1.174 250 M CA -0.833 54.411 55.300 -0.093 0.000 0.816 250 M CB 1.550 34.085 32.600 -0.108 0.000 1.647 250 M HN 1.262 nan 8.290 nan 0.000 0.506 251 G N 0.580 109.317 108.800 -0.106 0.000 2.432 251 G HA2 0.681 4.641 3.960 0.000 0.000 0.331 251 G HA3 0.681 4.641 3.960 0.000 0.000 0.331 251 G C -1.564 173.247 174.900 -0.149 0.000 1.170 251 G CA -0.815 44.215 45.100 -0.118 0.000 0.943 251 G HN 0.604 nan 8.290 nan 0.000 0.483 252 V N 2.266 122.052 119.914 -0.213 0.000 2.407 252 V HA 0.332 4.453 4.120 0.000 0.000 0.291 252 V C -0.872 175.021 176.094 -0.335 0.000 1.018 252 V CA -0.724 61.399 62.300 -0.295 0.000 0.842 252 V CB 1.400 32.925 31.823 -0.497 0.000 0.996 252 V HN 0.500 nan 8.190 nan 0.000 0.426 253 L N 4.929 126.058 121.223 -0.157 0.000 2.277 253 L HA 0.495 4.835 4.340 0.000 0.000 0.284 253 L C -0.283 176.647 176.870 0.100 0.000 1.028 253 L CA -0.449 54.357 54.840 -0.057 0.000 0.835 253 L CB 0.756 42.791 42.059 -0.040 0.000 1.215 253 L HN 0.623 nan 8.230 nan 0.000 0.425 254 W N 4.143 125.539 121.300 0.159 0.000 2.343 254 W HA 0.019 4.679 4.660 0.000 0.000 0.337 254 W C 1.000 177.632 176.519 0.187 0.000 1.320 254 W CA 0.058 57.501 57.345 0.163 0.000 1.290 254 W CB 0.310 29.848 29.460 0.130 0.000 1.206 254 W HN 0.686 nan 8.180 nan 0.000 0.565 255 D N 0.902 121.589 120.400 0.479 0.000 3.059 255 D HA -0.164 4.476 4.640 0.000 0.000 0.213 255 D C 0.896 177.362 176.300 0.277 0.000 1.144 255 D CA 1.709 55.907 54.000 0.329 0.000 0.975 255 D CB -1.575 39.382 40.800 0.262 0.000 1.125 255 D HN 0.648 nan 8.370 nan 0.000 0.412 256 G N 0.174 109.165 108.800 0.318 0.000 3.401 256 G HA2 0.143 4.103 3.960 0.000 0.000 0.251 256 G HA3 0.143 4.103 3.960 0.000 0.000 0.251 256 G C 0.712 175.710 174.900 0.164 0.000 0.960 256 G CA -0.288 44.926 45.100 0.191 0.000 1.900 256 G HN 0.348 nan 8.290 nan 0.000 0.645 257 Y N 1.563 121.896 120.300 0.053 0.000 2.352 257 Y HA -0.160 4.390 4.550 0.000 0.000 0.292 257 Y C 2.656 178.588 175.900 0.052 0.000 1.136 257 Y CA 1.782 59.912 58.100 0.050 0.000 1.227 257 Y CB 0.346 38.820 38.460 0.024 0.000 0.991 257 Y HN 0.438 nan 8.280 nan 0.000 0.545 258 S N -0.799 114.914 115.700 0.021 0.000 2.527 258 S HA 0.235 4.706 4.470 0.000 0.000 0.222 258 S C 1.704 176.245 174.600 -0.099 0.000 0.985 258 S CA 0.336 58.523 58.200 -0.022 0.000 0.921 258 S CB -0.955 62.251 63.200 0.009 0.000 0.772 258 S HN 0.808 nan 8.310 nan 0.000 0.529 259 G N 1.857 110.506 108.800 -0.251 0.000 2.634 259 G HA2 -0.407 3.553 3.960 0.000 0.000 0.309 259 G HA3 -0.407 3.553 3.960 0.000 0.000 0.309 259 G C 0.887 175.509 174.900 -0.462 0.000 1.265 259 G CA 1.738 46.636 45.100 -0.337 0.000 0.998 259 G HN 1.419 nan 8.290 nan 0.000 0.551 260 V N -1.158 118.438 119.914 -0.530 0.000 3.573 260 V HA 0.276 4.396 4.120 0.000 0.000 0.270 260 V C 1.133 176.931 176.094 -0.493 0.000 1.221 260 V CA 1.202 63.071 62.300 -0.719 0.000 1.163 260 V CB -0.713 30.306 31.823 -1.340 0.000 0.847 260 V HN 0.650 nan 8.190 nan 0.000 0.468 261 H N 1.864 120.844 119.070 -0.151 0.000 2.886 261 H HA 0.350 4.906 4.556 0.000 0.000 0.329 261 H C 0.874 176.225 175.328 0.039 0.000 1.044 261 H CA 0.408 56.427 56.048 -0.048 0.000 1.456 261 H CB 0.981 30.709 29.762 -0.057 0.000 1.464 261 H HN 0.434 nan 8.280 nan 0.000 0.573 262 S N 1.629 117.473 115.700 0.240 0.000 2.580 262 S HA 0.048 4.518 4.470 0.000 0.000 0.261 262 S C 1.685 176.371 174.600 0.144 0.000 1.366 262 S CA -0.075 58.252 58.200 0.212 0.000 0.996 262 S CB 0.626 63.971 63.200 0.241 0.000 0.902 262 S HN 0.794 nan 8.310 nan 0.000 0.566 263 A N 1.592 124.479 122.820 0.112 0.000 1.997 263 A HA -0.238 4.083 4.320 0.000 0.000 0.221 263 A C 1.662 179.286 177.584 0.066 0.000 1.172 263 A CA 2.175 54.259 52.037 0.078 0.000 0.645 263 A CB -1.061 17.978 19.000 0.066 0.000 0.813 263 A HN 0.911 nan 8.150 nan 0.000 0.454 264 D N -0.377 120.065 120.400 0.069 0.000 2.263 264 D HA -0.112 4.528 4.640 0.000 0.000 0.208 264 D C 1.366 177.689 176.300 0.038 0.000 0.971 264 D CA 1.060 55.091 54.000 0.051 0.000 0.867 264 D CB -0.382 40.449 40.800 0.051 0.000 0.929 264 D HN 0.506 nan 8.370 nan 0.000 0.492 265 L N -0.374 120.875 121.223 0.043 0.000 2.701 265 L HA 0.136 4.477 4.340 0.000 0.000 0.238 265 L C 2.026 178.919 176.870 0.038 0.000 1.106 265 L CA -0.068 54.779 54.840 0.013 0.000 0.898 265 L CB 0.546 42.579 42.059 -0.043 0.000 1.188 265 L HN -0.122 nan 8.230 nan 0.000 0.508 266 V N 1.412 121.361 119.914 0.058 0.000 2.231 266 V HA -0.235 3.885 4.120 0.000 0.000 0.250 266 V C -0.214 175.923 176.094 0.073 0.000 1.058 266 V CA 2.408 64.745 62.300 0.062 0.000 1.022 266 V CB -1.585 30.267 31.823 0.048 0.000 0.640 266 V HN 0.337 nan 8.190 nan 0.000 0.445 267 P HA -0.148 nan 4.420 nan 0.000 0.215 267 P C 1.618 178.968 177.300 0.083 0.000 1.157 267 P CA 1.494 64.633 63.100 0.065 0.000 0.868 267 P CB -0.018 31.712 31.700 0.049 0.000 0.788 268 E N -0.723 119.524 120.200 0.078 0.000 2.072 268 E HA -0.104 4.247 4.350 0.000 0.000 0.191 268 E C 2.057 178.755 176.600 0.163 0.000 0.985 268 E CA 0.819 57.276 56.400 0.096 0.000 0.801 268 E CB -0.546 29.186 29.700 0.053 0.000 0.750 268 E HN 0.203 nan 8.360 nan 0.000 0.452 269 L N 0.253 121.576 121.223 0.166 0.000 2.027 269 L HA -0.165 4.175 4.340 0.000 0.000 0.206 269 L C 2.527 179.644 176.870 0.411 0.000 1.074 269 L CA 0.645 55.678 54.840 0.321 0.000 0.745 269 L CB -0.316 41.870 42.059 0.211 0.000 0.898 269 L HN 0.231 nan 8.230 nan 0.000 0.433 270 M N -0.375 119.379 119.600 0.257 0.000 2.202 270 M HA -0.168 4.312 4.480 0.000 0.000 0.262 270 M C 2.509 178.864 176.300 0.092 0.000 1.063 270 M CA 1.862 57.267 55.300 0.175 0.000 1.097 270 M CB -1.266 31.405 32.600 0.118 0.000 1.382 270 M HN 0.309 nan 8.290 nan 0.000 0.413 271 A N -0.681 122.206 122.820 0.112 0.000 1.897 271 A HA -0.154 4.167 4.320 0.000 0.000 0.215 271 A C 2.104 179.744 177.584 0.094 0.000 1.181 271 A CA 1.066 53.152 52.037 0.082 0.000 0.620 271 A CB -0.887 18.167 19.000 0.089 0.000 0.821 271 A HN 0.413 nan 8.150 nan 0.000 0.443 272 F N 0.880 120.841 119.950 0.019 0.000 2.128 272 F HA 0.081 4.609 4.527 0.000 0.000 0.295 272 F C 2.340 178.072 175.800 -0.114 0.000 1.100 272 F CA 1.475 59.481 58.000 0.009 0.000 1.260 272 F CB -0.543 38.522 39.000 0.109 0.000 1.009 272 F HN 0.217 nan 8.300 nan 0.000 0.476 273 G N -0.407 108.230 108.800 -0.272 0.000 2.418 273 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 273 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 273 G C 1.892 176.597 174.900 -0.325 0.000 1.158 273 G CA 0.676 45.256 45.100 -0.866 0.000 0.771 273 G HN 0.582 nan 8.290 nan 0.000 0.545 274 G N 0.881 109.553 108.800 -0.214 0.000 2.422 274 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 274 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 274 G C 1.992 176.828 174.900 -0.107 0.000 1.140 274 G CA 1.411 46.452 45.100 -0.099 0.000 0.775 274 G HN 0.623 nan 8.290 nan 0.000 0.545 275 A N 0.617 123.342 122.820 -0.158 0.000 1.898 275 A HA 0.039 4.359 4.320 0.000 0.000 0.216 275 A C 2.193 179.641 177.584 -0.226 0.000 1.181 275 A CA 2.001 53.930 52.037 -0.180 0.000 0.620 275 A CB -0.351 18.520 19.000 -0.214 0.000 0.819 275 A HN 0.373 nan 8.150 nan 0.000 0.442 276 K N -0.483 119.731 120.400 -0.311 0.000 2.103 276 K HA -0.178 4.142 4.320 0.000 0.000 0.204 276 K C 2.301 178.744 176.600 -0.262 0.000 1.052 276 K CA 1.389 57.473 56.287 -0.339 0.000 0.945 276 K CB -0.158 32.070 32.500 -0.452 0.000 0.722 276 K HN 0.655 nan 8.250 nan 0.000 0.443 277 Q N 0.894 120.631 119.800 -0.105 0.000 2.096 277 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 277 Q C 1.460 177.422 176.000 -0.065 0.000 0.982 277 Q CA 1.849 57.641 55.803 -0.019 0.000 0.850 277 Q CB 0.040 28.833 28.738 0.093 0.000 0.901 277 Q HN 0.376 nan 8.270 nan 0.000 0.422 278 E N -0.029 120.126 120.200 -0.076 0.000 2.085 278 E HA -0.189 4.161 4.350 0.000 0.000 0.194 278 E C 2.182 178.730 176.600 -0.086 0.000 0.994 278 E CA 1.275 57.633 56.400 -0.070 0.000 0.801 278 E CB 0.034 29.693 29.700 -0.068 0.000 0.743 278 E HN 0.326 nan 8.360 nan 0.000 0.453 279 R N 0.211 120.641 120.500 -0.116 0.000 2.075 279 R HA -0.072 4.268 4.340 0.000 0.000 0.232 279 R C 2.385 178.613 176.300 -0.120 0.000 1.126 279 R CA 0.901 56.931 56.100 -0.116 0.000 0.963 279 R CB -0.295 29.922 30.300 -0.138 0.000 0.858 279 R HN 0.217 nan 8.270 nan 0.000 0.435 280 L N 1.057 122.190 121.223 -0.150 0.000 2.291 280 L HA -0.118 4.222 4.340 0.000 0.000 0.214 280 L C 1.716 178.517 176.870 -0.115 0.000 1.120 280 L CA 0.551 55.299 54.840 -0.154 0.000 0.799 280 L CB -0.455 41.481 42.059 -0.204 0.000 0.925 280 L HN 0.190 nan 8.230 nan 0.000 0.446 281 N N 0.797 119.447 118.700 -0.083 0.000 2.104 281 N HA -0.193 4.547 4.740 0.000 0.000 0.190 281 N C 1.701 177.170 175.510 -0.067 0.000 1.024 281 N CA 1.344 54.357 53.050 -0.062 0.000 0.853 281 N CB -0.114 38.346 38.487 -0.046 0.000 1.008 281 N HN 0.381 nan 8.380 nan 0.000 0.424 282 K N 0.529 120.888 120.400 -0.069 0.000 2.217 282 K HA -0.023 4.297 4.320 0.000 0.000 0.202 282 K C 1.504 178.061 176.600 -0.072 0.000 1.051 282 K CA 0.732 56.982 56.287 -0.062 0.000 0.952 282 K CB 0.183 32.649 32.500 -0.056 0.000 0.736 282 K HN 0.212 nan 8.250 nan 0.000 0.453 283 E N 0.496 120.639 120.200 -0.096 0.000 2.075 283 E HA -0.034 4.316 4.350 0.000 0.000 0.190 283 E C 1.935 178.439 176.600 -0.159 0.000 0.969 283 E CA 0.970 57.301 56.400 -0.114 0.000 0.815 283 E CB 0.244 29.870 29.700 -0.124 0.000 0.776 283 E HN 0.445 nan 8.360 nan 0.000 0.457 284 I N -3.432 117.019 120.570 -0.199 0.000 4.240 284 I HA 0.488 4.659 4.170 0.000 0.000 0.331 284 I C 0.611 176.643 176.117 -0.142 0.000 1.381 284 I CA 0.033 61.186 61.300 -0.244 0.000 1.136 284 I CB 0.903 38.630 38.000 -0.456 0.000 1.137 284 I HN 0.009 nan 8.210 nan 0.000 0.411 285 G N 1.822 110.565 108.800 -0.095 0.000 2.663 285 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 285 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 285 G C -0.496 174.382 174.900 -0.037 0.000 1.246 285 G CA -0.039 45.030 45.100 -0.052 0.000 0.795 285 G HN 0.167 nan 8.290 nan 0.000 0.627 286 D N -0.430 119.958 120.400 -0.020 0.000 2.117 286 D HA -0.067 4.574 4.640 0.000 0.000 0.197 286 D C 2.772 179.086 176.300 0.023 0.000 0.987 286 D CA 1.630 55.625 54.000 -0.007 0.000 0.829 286 D CB -0.197 40.592 40.800 -0.018 0.000 0.961 286 D HN 0.381 nan 8.370 nan 0.000 0.460 287 V N 1.065 121.004 119.914 0.041 0.000 2.295 287 V HA -0.233 3.887 4.120 0.000 0.000 0.246 287 V C 2.413 178.608 176.094 0.168 0.000 1.049 287 V CA 1.691 64.066 62.300 0.125 0.000 1.024 287 V CB -0.376 31.541 31.823 0.155 0.000 0.648 287 V HN 0.157 nan 8.190 nan 0.000 0.447 288 R N 0.181 120.705 120.500 0.041 0.000 2.092 288 R HA -0.019 4.321 4.340 0.000 0.000 0.231 288 R C 2.383 178.696 176.300 0.021 0.000 1.119 288 R CA 1.287 57.337 56.100 -0.083 0.000 0.970 288 R CB -0.542 29.598 30.300 -0.267 0.000 0.864 288 R HN 0.523 nan 8.270 nan 0.000 0.440 289 A N 1.230 124.068 122.820 0.030 0.000 2.015 289 A HA -0.143 4.177 4.320 0.000 0.000 0.219 289 A C 2.122 179.834 177.584 0.213 0.000 1.163 289 A CA 0.989 53.079 52.037 0.089 0.000 0.646 289 A CB -0.370 18.637 19.000 0.013 0.000 0.806 289 A HN 0.190 nan 8.150 nan 0.000 0.448 290 R N -0.300 120.323 120.500 0.206 0.000 2.073 290 R HA -0.051 4.290 4.340 0.000 0.000 0.229 290 R C 1.808 178.368 176.300 0.434 0.000 1.120 290 R CA 1.322 57.594 56.100 0.287 0.000 0.967 290 R CB -0.250 30.171 30.300 0.202 0.000 0.862 290 R HN 0.433 nan 8.270 nan 0.000 0.436 291 I N 0.876 121.720 120.570 0.457 0.000 2.208 291 I HA -0.319 3.852 4.170 0.000 0.000 0.245 291 I C 2.241 178.517 176.117 0.265 0.000 1.097 291 I CA 1.344 62.864 61.300 0.367 0.000 1.363 291 I CB -1.209 36.929 38.000 0.230 0.000 1.051 291 I HN 0.282 nan 8.210 nan 0.000 0.413 292 Y N 3.459 123.857 120.300 0.164 0.000 2.102 292 Y HA -0.315 4.236 4.550 0.000 0.000 0.280 292 Y C 2.122 178.174 175.900 0.253 0.000 1.178 292 Y CA 2.261 60.463 58.100 0.169 0.000 1.146 292 Y CB -0.429 38.097 38.460 0.111 0.000 0.968 292 Y HN 0.259 nan 8.280 nan 0.000 0.504 293 R N 0.498 120.904 120.500 -0.156 0.000 2.568 293 R HA 0.392 4.732 4.340 0.000 0.000 0.288 293 R C -0.746 175.666 176.300 0.187 0.000 1.077 293 R CA -0.099 55.921 56.100 -0.135 0.000 1.102 293 R CB -0.573 29.608 30.300 -0.198 0.000 1.278 293 R HN 0.033 nan 8.270 nan 0.000 0.560 294 S N 0.307 116.124 115.700 0.195 0.000 2.501 294 S HA 0.207 4.678 4.470 0.000 0.000 0.301 294 S C -1.096 173.614 174.600 0.183 0.000 1.096 294 S CA -0.680 57.665 58.200 0.242 0.000 1.063 294 S CB 0.909 64.248 63.200 0.230 0.000 1.042 294 S HN 0.406 nan 8.310 nan 0.000 0.494 295 H N 3.344 122.489 119.070 0.124 0.000 2.819 295 H HA 0.273 4.829 4.556 0.000 0.000 0.303 295 H C -1.050 174.283 175.328 0.007 0.000 1.058 295 H CA 0.111 56.213 56.048 0.090 0.000 1.471 295 H CB 0.125 30.029 29.762 0.237 0.000 1.480 295 H HN 0.407 nan 8.280 nan 0.000 0.517 296 L N 6.158 127.246 121.223 -0.225 0.000 2.296 296 L HA 0.215 4.555 4.340 0.000 0.000 0.286 296 L C 0.231 176.962 176.870 -0.230 0.000 1.023 296 L CA -0.996 53.756 54.840 -0.148 0.000 0.812 296 L CB 1.350 43.388 42.059 -0.035 0.000 1.223 296 L HN 0.658 nan 8.230 nan 0.000 0.421 297 N N 2.863 121.482 118.700 -0.134 0.000 2.501 297 N HA 0.286 5.026 4.740 0.000 0.000 0.245 297 N C -1.096 174.401 175.510 -0.022 0.000 0.974 297 N CA -0.441 52.553 53.050 -0.094 0.000 0.941 297 N CB 1.894 40.321 38.487 -0.100 0.000 1.122 297 N HN 0.519 nan 8.380 nan 0.000 0.507 298 C N 1.795 121.117 119.300 0.038 0.000 2.712 298 C HA 0.694 5.154 4.460 0.000 0.000 0.308 298 C C -0.455 174.586 174.990 0.086 0.000 1.201 298 C CA 0.003 59.042 59.018 0.035 0.000 1.554 298 C CB 1.275 29.020 27.740 0.009 0.000 2.117 298 C HN 0.764 nan 8.230 nan 0.000 0.480 299 T N 3.938 118.541 114.554 0.080 0.000 2.812 299 T HA 0.447 4.798 4.350 0.000 0.000 0.282 299 T C -0.655 174.129 174.700 0.140 0.000 0.990 299 T CA -0.241 61.933 62.100 0.123 0.000 0.960 299 T CB 1.384 70.336 68.868 0.140 0.000 0.948 299 T HN 0.596 nan 8.240 nan 0.000 0.438 300 V N 4.995 124.982 119.914 0.122 0.000 2.353 300 V HA 0.284 4.404 4.120 0.000 0.000 0.264 300 V C 0.330 176.599 176.094 0.291 0.000 1.049 300 V CA -0.829 61.560 62.300 0.148 0.000 0.896 300 V CB -0.354 31.527 31.823 0.097 0.000 1.025 300 V HN 0.851 nan 8.190 nan 0.000 0.475 301 F N 9.629 129.682 119.950 0.171 0.000 2.657 301 F HA 0.027 4.554 4.527 0.000 0.000 0.354 301 F C -0.480 175.480 175.800 0.265 0.000 1.148 301 F CA -0.582 57.542 58.000 0.207 0.000 1.368 301 F CB 0.721 39.736 39.000 0.025 0.000 1.036 301 F HN 0.414 nan 8.300 nan 0.000 0.619 302 P HA -0.208 nan 4.420 nan 0.000 0.215 302 P C -0.152 177.184 177.300 0.061 0.000 1.153 302 P CA 1.992 64.655 63.100 -0.728 0.000 0.853 302 P CB -0.065 30.949 31.700 -1.144 0.000 0.788 303 N N -1.564 117.205 118.700 0.115 0.000 2.466 303 N HA 0.037 4.777 4.740 0.000 0.000 0.272 303 N C -0.711 174.937 175.510 0.231 0.000 1.455 303 N CA -0.393 52.874 53.050 0.362 0.000 0.875 303 N CB -1.003 37.653 38.487 0.281 0.000 1.372 303 N HN 0.158 nan 8.380 nan 0.000 0.492 304 N N 0.269 119.043 118.700 0.124 0.000 2.392 304 N HA 0.354 5.094 4.740 0.000 0.000 0.283 304 N C -1.267 174.139 175.510 -0.174 0.000 1.003 304 N CA -0.097 52.870 53.050 -0.138 0.000 0.892 304 N CB 1.246 39.731 38.487 -0.004 0.000 1.193 304 N HN 0.006 nan 8.380 nan 0.000 0.487 305 S N 2.587 118.025 115.700 -0.437 0.000 2.632 305 S HA 0.709 5.179 4.470 0.000 0.000 0.289 305 S C -0.694 173.653 174.600 -0.421 0.000 1.115 305 S CA -0.833 57.220 58.200 -0.246 0.000 0.889 305 S CB 1.837 65.015 63.200 -0.038 0.000 1.116 305 S HN 0.730 nan 8.310 nan 0.000 0.486 306 M N 0.467 120.021 119.600 -0.078 0.000 2.603 306 M HA 0.595 5.075 4.480 0.000 0.000 0.275 306 M C -2.443 173.909 176.300 0.087 0.000 1.226 306 M CA -0.845 54.443 55.300 -0.021 0.000 0.870 306 M CB 1.305 33.931 32.600 0.043 0.000 1.716 306 M HN 0.463 nan 8.290 nan 0.000 0.482 307 L N 2.683 123.899 121.223 -0.012 0.000 2.345 307 L HA 0.463 4.804 4.340 0.000 0.000 0.274 307 L C 0.252 176.977 176.870 -0.242 0.000 0.999 307 L CA -0.742 53.960 54.840 -0.230 0.000 0.849 307 L CB 1.783 43.657 42.059 -0.309 0.000 1.220 307 L HN 0.966 nan 8.230 nan 0.000 0.422 308 T N -2.659 111.752 114.554 -0.238 0.000 2.860 308 T HA 0.254 4.604 4.350 0.000 0.000 0.299 308 T C 1.168 175.734 174.700 -0.223 0.000 1.045 308 T CA -0.062 61.960 62.100 -0.130 0.000 1.071 308 T CB 1.484 70.348 68.868 -0.007 0.000 0.985 308 T HN 0.873 nan 8.240 nan 0.000 0.537 309 C N 0.568 119.765 119.300 -0.172 0.000 5.885 309 C HA -0.259 4.201 4.460 0.000 0.000 0.328 309 C C 2.761 177.665 174.990 -0.144 0.000 2.432 309 C CA 1.014 59.866 59.018 -0.277 0.000 2.196 309 C CB -2.282 25.354 27.740 -0.174 0.000 3.235 309 C HN 0.986 nan 8.230 nan 0.000 0.261 310 S N 0.083 115.769 115.700 -0.023 0.000 2.399 310 S HA 0.260 4.730 4.470 0.000 0.000 0.231 310 S C 1.637 176.284 174.600 0.077 0.000 1.022 310 S CA 2.402 60.581 58.200 -0.034 0.000 0.983 310 S CB -0.341 62.803 63.200 -0.093 0.000 0.803 310 S HN 2.165 nan 8.310 nan 0.000 0.480 311 G N 0.717 109.511 108.800 -0.011 0.000 2.149 311 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 311 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 311 G C -0.020 174.909 174.900 0.049 0.000 1.018 311 G CA 0.080 45.190 45.100 0.016 0.000 0.728 311 G HN 0.422 nan 8.290 nan 0.000 0.508 312 V N 0.215 120.131 119.914 0.003 0.000 2.465 312 V HA 0.716 4.836 4.120 0.000 0.000 0.279 312 V C -0.039 176.125 176.094 0.116 0.000 1.045 312 V CA -0.356 61.956 62.300 0.019 0.000 0.938 312 V CB 1.503 33.222 31.823 -0.173 0.000 0.986 312 V HN 0.355 nan 8.190 nan 0.000 0.467 313 F N 5.342 125.271 119.950 -0.034 0.000 2.562 313 F HA 0.602 5.129 4.527 0.000 0.000 0.319 313 F C -0.176 175.554 175.800 -0.117 0.000 1.154 313 F CA -0.618 57.337 58.000 -0.074 0.000 0.931 313 F CB 1.364 40.343 39.000 -0.036 0.000 1.198 313 F HN 0.292 nan 8.300 nan 0.000 0.444 314 K N 4.944 124.967 120.400 -0.629 0.000 2.318 314 K HA 0.749 5.069 4.320 0.000 0.000 0.249 314 K C -1.510 174.562 176.600 -0.879 0.000 0.942 314 K CA -0.926 54.892 56.287 -0.782 0.000 0.808 314 K CB 2.766 34.399 32.500 -1.446 0.000 1.189 314 K HN 0.369 nan 8.250 nan 0.000 0.428 315 V N 1.739 121.261 119.914 -0.654 0.000 2.483 315 V HA 0.339 4.459 4.120 0.000 0.000 0.297 315 V C -1.194 174.569 176.094 -0.552 0.000 1.027 315 V CA -0.969 61.017 62.300 -0.524 0.000 0.855 315 V CB 1.288 32.977 31.823 -0.222 0.000 0.995 315 V HN 0.684 nan 8.190 nan 0.000 0.424 316 W N 3.788 125.050 121.300 -0.063 0.000 2.228 316 W HA 0.445 5.105 4.660 0.000 0.000 0.364 316 W C 0.499 176.999 176.519 -0.031 0.000 0.917 316 W CA -0.583 56.766 57.345 0.007 0.000 1.513 316 W CB 0.156 29.683 29.460 0.112 0.000 1.494 316 W HN 0.415 nan 8.180 nan 0.000 0.346 317 N N 4.943 123.647 118.700 0.006 0.000 2.411 317 N HA 0.172 4.912 4.740 0.000 0.000 0.259 317 N C -2.297 173.193 175.510 -0.033 0.000 1.103 317 N CA -1.512 51.447 53.050 -0.151 0.000 0.954 317 N CB 0.867 39.149 38.487 -0.342 0.000 1.085 317 N HN 0.040 nan 8.380 nan 0.000 0.485 318 P HA 0.153 nan 4.420 nan 0.000 0.276 318 P C 0.388 177.764 177.300 0.127 0.000 1.230 318 P CA -0.222 62.907 63.100 0.047 0.000 0.776 318 P CB 1.404 32.904 31.700 -0.334 0.000 0.888 319 I N 1.603 122.269 120.570 0.161 0.000 3.570 319 I HA 0.132 4.303 4.170 0.000 0.000 0.270 319 I C 0.850 176.852 176.117 -0.192 0.000 1.162 319 I CA 1.166 62.496 61.300 0.049 0.000 1.413 319 I CB -0.449 37.564 38.000 0.022 0.000 1.437 319 I HN 0.406 nan 8.210 nan 0.000 0.457 320 D N -0.864 119.251 120.400 -0.474 0.000 2.752 320 D HA 0.394 5.034 4.640 0.000 0.000 0.313 320 D C 0.620 176.401 176.300 -0.865 0.000 1.225 320 D CA -0.081 53.234 54.000 -1.142 0.000 0.976 320 D CB 0.812 41.292 40.800 -0.532 0.000 1.443 320 D HN -0.051 nan 8.370 nan 0.000 0.515 321 A N -0.555 121.911 122.820 -0.591 0.000 2.024 321 A HA -0.118 4.202 4.320 0.000 0.000 0.220 321 A C 1.004 178.601 177.584 0.021 0.000 1.164 321 A CA 1.239 53.241 52.037 -0.058 0.000 0.643 321 A CB -0.941 18.111 19.000 0.087 0.000 0.806 321 A HN 0.586 nan 8.150 nan 0.000 0.451 322 N N -0.723 117.951 118.700 -0.043 0.000 2.416 322 N HA 0.155 4.895 4.740 0.000 0.000 0.267 322 N C -1.341 174.167 175.510 -0.002 0.000 1.294 322 N CA -0.048 53.001 53.050 -0.001 0.000 0.891 322 N CB 0.871 39.359 38.487 0.000 0.000 1.238 322 N HN 0.165 nan 8.380 nan 0.000 0.508 323 T N 0.033 114.585 114.554 -0.004 0.000 2.971 323 T HA 0.366 4.716 4.350 0.000 0.000 0.304 323 T C -0.579 174.175 174.700 0.090 0.000 1.038 323 T CA -0.326 61.790 62.100 0.027 0.000 1.007 323 T CB 2.397 71.257 68.868 -0.013 0.000 1.055 323 T HN -0.209 nan 8.240 nan 0.000 0.451 324 T N 2.232 116.865 114.554 0.132 0.000 2.912 324 T HA 0.441 4.791 4.350 0.000 0.000 0.299 324 T C -1.019 173.797 174.700 0.193 0.000 1.052 324 T CA -0.730 61.487 62.100 0.196 0.000 0.996 324 T CB 2.309 71.334 68.868 0.262 0.000 1.070 324 T HN 0.652 nan 8.240 nan 0.000 0.465 325 E N 2.384 122.698 120.200 0.190 0.000 2.109 325 E HA 0.496 4.846 4.350 0.000 0.000 0.278 325 E C -1.020 175.748 176.600 0.281 0.000 0.954 325 E CA -0.602 55.938 56.400 0.234 0.000 0.779 325 E CB 0.780 30.631 29.700 0.251 0.000 1.093 325 E HN 0.304 nan 8.360 nan 0.000 0.401 326 V N 5.619 125.728 119.914 0.325 0.000 2.364 326 V HA 0.211 4.331 4.120 0.000 0.000 0.272 326 V C -0.687 175.622 176.094 0.359 0.000 1.036 326 V CA -0.581 61.897 62.300 0.296 0.000 0.880 326 V CB 0.152 32.165 31.823 0.316 0.000 0.991 326 V HN 0.635 nan 8.190 nan 0.000 0.460 327 W N 2.748 123.985 121.300 -0.106 0.000 2.391 327 W HA 0.634 5.294 4.660 0.000 0.000 0.311 327 W C 0.233 176.647 176.519 -0.175 0.000 1.087 327 W CA -0.976 56.293 57.345 -0.127 0.000 1.209 327 W CB 1.294 30.727 29.460 -0.046 0.000 1.273 327 W HN 0.370 nan 8.180 nan 0.000 0.482 328 T N 4.166 118.712 114.554 -0.013 0.000 2.847 328 T HA 0.470 4.821 4.350 0.000 0.000 0.291 328 T C -1.009 173.671 174.700 -0.034 0.000 0.998 328 T CA -0.426 61.678 62.100 0.008 0.000 0.967 328 T CB 0.602 69.495 68.868 0.041 0.000 0.954 328 T HN 0.051 nan 8.240 nan 0.000 0.441 329 Y N 0.938 121.310 120.300 0.120 0.000 2.602 329 Y HA 0.750 5.300 4.550 0.000 0.000 0.330 329 Y C 0.391 176.342 175.900 0.085 0.000 1.114 329 Y CA -1.349 56.812 58.100 0.103 0.000 1.182 329 Y CB 1.258 39.797 38.460 0.132 0.000 1.305 329 Y HN 0.712 nan 8.280 nan 0.000 0.502 330 A N 1.665 124.613 122.820 0.213 0.000 2.324 330 A HA 0.793 5.114 4.320 0.000 0.000 0.330 330 A C -0.858 176.739 177.584 0.022 0.000 1.165 330 A CA -0.738 51.362 52.037 0.107 0.000 0.813 330 A CB 0.106 19.137 19.000 0.052 0.000 1.197 330 A HN 0.667 nan 8.150 nan 0.000 0.484 331 I N 0.769 121.337 120.570 -0.002 0.000 2.404 331 I HA 0.762 4.933 4.170 0.000 0.000 0.293 331 I C -0.365 175.697 176.117 -0.092 0.000 0.992 331 I CA -1.029 60.218 61.300 -0.090 0.000 1.149 331 I CB 1.470 39.424 38.000 -0.077 0.000 1.315 331 I HN 0.451 nan 8.210 nan 0.000 0.446 332 V N 1.184 121.022 119.914 -0.127 0.000 2.962 332 V HA 0.562 4.682 4.120 0.000 0.000 0.313 332 V C -0.353 175.689 176.094 -0.088 0.000 1.099 332 V CA -0.831 61.403 62.300 -0.110 0.000 0.971 332 V CB 1.832 33.583 31.823 -0.120 0.000 1.028 332 V HN 0.838 nan 8.190 nan 0.000 0.430 333 E N 1.681 121.859 120.200 -0.037 0.000 2.316 333 E HA 0.229 4.579 4.350 0.000 0.000 0.275 333 E C 0.389 176.995 176.600 0.010 0.000 1.029 333 E CA -0.281 56.144 56.400 0.041 0.000 0.871 333 E CB 1.371 31.193 29.700 0.204 0.000 1.022 333 E HN 0.636 nan 8.360 nan 0.000 0.418 334 K N 1.943 122.351 120.400 0.013 0.000 2.209 334 K HA -0.153 4.167 4.320 0.000 0.000 0.204 334 K C 0.862 177.479 176.600 0.028 0.000 1.048 334 K CA 1.334 57.620 56.287 -0.002 0.000 0.940 334 K CB 0.018 32.518 32.500 -0.000 0.000 0.729 334 K HN 0.499 nan 8.250 nan 0.000 0.451 335 D N -0.140 120.315 120.400 0.091 0.000 2.325 335 D HA -0.013 4.627 4.640 0.000 0.000 0.225 335 D C 0.341 176.752 176.300 0.184 0.000 1.096 335 D CA 0.052 54.131 54.000 0.131 0.000 0.844 335 D CB -0.155 40.733 40.800 0.148 0.000 0.925 335 D HN 0.028 nan 8.370 nan 0.000 0.513 336 M N 1.119 120.744 119.600 0.042 0.000 2.217 336 M HA 0.277 4.757 4.480 0.000 0.000 0.354 336 M C -2.186 174.057 176.300 -0.095 0.000 1.225 336 M CA -1.802 53.376 55.300 -0.204 0.000 1.137 336 M CB 0.771 33.108 32.600 -0.439 0.000 1.576 336 M HN -0.262 nan 8.290 nan 0.000 0.461 337 P HA -0.118 nan 4.420 nan 0.000 0.264 337 P C 0.191 177.451 177.300 -0.066 0.000 1.173 337 P CA 0.214 63.292 63.100 -0.036 0.000 0.761 337 P CB 0.383 32.072 31.700 -0.019 0.000 0.794 338 E N 2.154 122.328 120.200 -0.043 0.000 2.114 338 E HA -0.258 4.092 4.350 0.000 0.000 0.199 338 E C 1.430 177.997 176.600 -0.055 0.000 1.008 338 E CA 1.824 58.196 56.400 -0.048 0.000 0.810 338 E CB -0.592 29.089 29.700 -0.032 0.000 0.739 338 E HN 0.624 nan 8.360 nan 0.000 0.456 339 D N -0.153 120.219 120.400 -0.046 0.000 2.144 339 D HA -0.142 4.498 4.640 0.000 0.000 0.199 339 D C 1.976 178.237 176.300 -0.065 0.000 0.984 339 D CA 0.531 54.504 54.000 -0.045 0.000 0.834 339 D CB -0.003 40.778 40.800 -0.030 0.000 0.955 339 D HN 0.053 nan 8.370 nan 0.000 0.465 340 L N 0.745 121.915 121.223 -0.088 0.000 2.056 340 L HA -0.035 4.305 4.340 0.000 0.000 0.207 340 L C 1.871 178.653 176.870 -0.146 0.000 1.078 340 L CA 1.646 56.410 54.840 -0.127 0.000 0.749 340 L CB -0.421 41.533 42.059 -0.175 0.000 0.901 340 L HN -0.094 nan 8.230 nan 0.000 0.433 341 K N -0.555 119.763 120.400 -0.137 0.000 2.020 341 K HA -0.262 4.058 4.320 0.000 0.000 0.212 341 K C 2.300 178.841 176.600 -0.098 0.000 1.050 341 K CA 1.968 58.180 56.287 -0.124 0.000 0.929 341 K CB -0.379 32.060 32.500 -0.103 0.000 0.714 341 K HN 0.309 nan 8.250 nan 0.000 0.443 342 R N 1.427 121.882 120.500 -0.076 0.000 2.083 342 R HA -0.155 4.186 4.340 0.000 0.000 0.237 342 R C 2.236 178.502 176.300 -0.057 0.000 1.137 342 R CA 1.633 57.699 56.100 -0.057 0.000 0.951 342 R CB -0.028 30.246 30.300 -0.043 0.000 0.851 342 R HN 0.098 nan 8.270 nan 0.000 0.434 343 R N 0.035 120.493 120.500 -0.070 0.000 2.092 343 R HA -0.115 4.225 4.340 0.000 0.000 0.231 343 R C 2.302 178.538 176.300 -0.108 0.000 1.119 343 R CA 1.205 57.263 56.100 -0.071 0.000 0.970 343 R CB -0.416 29.842 30.300 -0.070 0.000 0.864 343 R HN 0.179 nan 8.270 nan 0.000 0.440 344 L N 0.591 121.716 121.223 -0.163 0.000 2.083 344 L HA -0.083 4.258 4.340 0.000 0.000 0.209 344 L C 2.173 178.978 176.870 -0.109 0.000 1.083 344 L CA 1.861 56.557 54.840 -0.239 0.000 0.752 344 L CB -0.620 41.278 42.059 -0.268 0.000 0.899 344 L HN 0.163 nan 8.230 nan 0.000 0.433 345 A N -0.967 121.814 122.820 -0.066 0.000 1.902 345 A HA -0.223 4.097 4.320 0.000 0.000 0.217 345 A C 2.009 179.602 177.584 0.015 0.000 1.181 345 A CA 1.926 53.954 52.037 -0.016 0.000 0.623 345 A CB -0.769 18.218 19.000 -0.023 0.000 0.818 345 A HN 0.488 nan 8.150 nan 0.000 0.443 346 D N -0.835 119.568 120.400 0.005 0.000 2.144 346 D HA -0.074 4.567 4.640 0.000 0.000 0.200 346 D C 2.235 178.577 176.300 0.070 0.000 0.978 346 D CA 1.392 55.411 54.000 0.032 0.000 0.833 346 D CB -0.287 40.526 40.800 0.021 0.000 0.961 346 D HN 0.358 nan 8.370 nan 0.000 0.470 347 S N -0.456 115.284 115.700 0.068 0.000 2.368 347 S HA -0.115 4.356 4.470 0.000 0.000 0.225 347 S C 2.121 176.852 174.600 0.218 0.000 1.030 347 S CA 0.699 58.995 58.200 0.159 0.000 0.999 347 S CB -0.218 63.065 63.200 0.138 0.000 0.844 347 S HN 0.026 nan 8.310 nan 0.000 0.459 348 V N 2.247 122.292 119.914 0.218 0.000 2.287 348 V HA -0.181 3.939 4.120 0.000 0.000 0.248 348 V C 2.731 178.915 176.094 0.150 0.000 1.053 348 V CA 1.841 64.254 62.300 0.189 0.000 1.027 348 V CB -0.620 31.292 31.823 0.148 0.000 0.646 348 V HN 0.514 nan 8.190 nan 0.000 0.447 349 Q N -0.398 119.471 119.800 0.114 0.000 2.119 349 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 349 Q C 2.327 178.386 176.000 0.099 0.000 0.972 349 Q CA 1.373 57.234 55.803 0.097 0.000 0.847 349 Q CB -0.470 28.306 28.738 0.063 0.000 0.903 349 Q HN 0.615 nan 8.270 nan 0.000 0.433 350 R N 0.738 121.305 120.500 0.112 0.000 2.091 350 R HA -0.139 4.201 4.340 0.000 0.000 0.238 350 R C 2.131 178.474 176.300 0.071 0.000 1.136 350 R CA 2.055 58.248 56.100 0.155 0.000 0.959 350 R CB -0.005 30.420 30.300 0.209 0.000 0.856 350 R HN 0.414 nan 8.270 nan 0.000 0.437 351 T N -3.516 110.993 114.554 -0.076 0.000 3.033 351 T HA 0.077 4.427 4.350 0.000 0.000 0.248 351 T C 1.259 175.682 174.700 -0.461 0.000 1.040 351 T CA 0.364 62.210 62.100 -0.425 0.000 1.133 351 T CB 0.070 68.618 68.868 -0.534 0.000 0.895 351 T HN 0.186 nan 8.240 nan 0.000 0.465 352 F N 1.363 121.270 119.950 -0.072 0.000 2.729 352 F HA 0.565 5.092 4.527 0.000 0.000 0.315 352 F C 1.612 177.460 175.800 0.081 0.000 1.102 352 F CA -1.120 56.905 58.000 0.041 0.000 1.204 352 F CB 0.611 39.642 39.000 0.052 0.000 1.052 352 F HN 0.343 nan 8.300 nan 0.000 0.551 353 G N 0.688 109.586 108.800 0.163 0.000 2.531 353 G HA2 0.198 4.158 3.960 0.000 0.000 0.253 353 G HA3 0.198 4.158 3.960 0.000 0.000 0.253 353 G C -1.584 173.380 174.900 0.107 0.000 1.439 353 G CA -0.690 44.484 45.100 0.123 0.000 1.056 353 G HN -0.114 nan 8.290 nan 0.000 0.555 354 P HA -0.008 nan 4.420 nan 0.000 0.216 354 P C 1.029 178.375 177.300 0.078 0.000 1.150 354 P CA 2.097 65.240 63.100 0.071 0.000 0.837 354 P CB 0.198 31.922 31.700 0.039 0.000 0.786 355 A N -0.752 122.116 122.820 0.080 0.000 2.713 355 A HA 0.484 4.804 4.320 0.000 0.000 0.296 355 A C 0.966 178.626 177.584 0.125 0.000 1.255 355 A CA -0.230 51.864 52.037 0.095 0.000 0.955 355 A CB -0.818 18.233 19.000 0.085 0.000 1.149 355 A HN 0.162 nan 8.150 nan 0.000 0.538 356 G N -0.100 108.756 108.800 0.094 0.000 2.354 356 G HA2 0.330 4.290 3.960 0.000 0.000 0.266 356 G HA3 0.330 4.290 3.960 0.000 0.000 0.266 356 G C 0.571 175.498 174.900 0.045 0.000 1.242 356 G CA -0.109 45.012 45.100 0.034 0.000 0.923 356 G HN 0.641 nan 8.290 nan 0.000 0.476 357 F N 0.357 120.343 119.950 0.059 0.000 2.325 357 F HA 0.122 4.649 4.527 0.000 0.000 0.299 357 F C 1.645 177.454 175.800 0.014 0.000 1.090 357 F CA -0.198 57.821 58.000 0.032 0.000 1.392 357 F CB -0.215 38.795 39.000 0.017 0.000 1.053 357 F HN 0.466 nan 8.300 nan 0.000 0.521 358 W N 1.514 122.401 121.300 -0.689 0.000 2.407 358 W HA 0.028 4.688 4.660 0.000 0.000 0.305 358 W C 2.585 178.882 176.519 -0.371 0.000 1.196 358 W CA 1.447 58.431 57.345 -0.602 0.000 1.311 358 W CB -0.957 27.765 29.460 -1.230 0.000 1.135 358 W HN 0.136 nan 8.180 nan 0.000 0.514 359 E N 0.724 120.741 120.200 -0.304 0.000 2.160 359 E HA -0.217 4.133 4.350 0.000 0.000 0.195 359 E C 2.237 178.924 176.600 0.146 0.000 0.991 359 E CA 2.110 58.536 56.400 0.043 0.000 0.810 359 E CB -0.318 29.459 29.700 0.130 0.000 0.742 359 E HN 0.112 nan 8.360 nan 0.000 0.466 360 S N -0.016 115.741 115.700 0.096 0.000 2.423 360 S HA -0.164 4.306 4.470 0.000 0.000 0.231 360 S C 1.380 176.029 174.600 0.081 0.000 1.014 360 S CA 1.195 59.454 58.200 0.097 0.000 0.965 360 S CB -0.282 62.973 63.200 0.092 0.000 0.785 360 S HN 0.257 nan 8.310 nan 0.000 0.495 361 D N 1.977 122.431 120.400 0.090 0.000 2.218 361 D HA -0.058 4.583 4.640 0.000 0.000 0.204 361 D C 1.249 177.545 176.300 -0.006 0.000 0.976 361 D CA 1.071 55.079 54.000 0.012 0.000 0.853 361 D CB -0.357 40.421 40.800 -0.037 0.000 0.939 361 D HN 0.540 nan 8.370 nan 0.000 0.481 362 D N 0.060 120.513 120.400 0.088 0.000 2.333 362 D HA 0.012 4.652 4.640 0.000 0.000 0.208 362 D C 1.498 177.832 176.300 0.057 0.000 0.984 362 D CA 0.011 54.060 54.000 0.080 0.000 0.873 362 D CB -0.051 40.871 40.800 0.205 0.000 0.935 362 D HN 0.309 nan 8.370 nan 0.000 0.521 363 N N 1.286 120.028 118.700 0.069 0.000 2.021 363 N HA -0.169 4.571 4.740 0.000 0.000 0.198 363 N C 1.214 176.740 175.510 0.026 0.000 1.041 363 N CA 1.218 54.302 53.050 0.056 0.000 0.862 363 N CB 0.076 38.599 38.487 0.059 0.000 1.048 363 N HN 0.106 nan 8.380 nan 0.000 0.427 364 D N 0.442 120.852 120.400 0.017 0.000 2.144 364 D HA -0.096 4.544 4.640 0.000 0.000 0.199 364 D C 1.504 177.806 176.300 0.003 0.000 0.984 364 D CA 0.838 54.843 54.000 0.010 0.000 0.834 364 D CB -0.433 40.371 40.800 0.007 0.000 0.955 364 D HN 0.280 nan 8.370 nan 0.000 0.465 365 N N 0.529 119.226 118.700 -0.004 0.000 2.058 365 N HA -0.109 4.632 4.740 0.000 0.000 0.191 365 N C 1.850 177.337 175.510 -0.037 0.000 1.037 365 N CA 0.921 53.961 53.050 -0.016 0.000 0.848 365 N CB -0.290 38.182 38.487 -0.025 0.000 1.021 365 N HN 0.161 nan 8.380 nan 0.000 0.422 366 M N 1.362 120.932 119.600 -0.050 0.000 2.099 366 M HA -0.032 4.448 4.480 0.000 0.000 0.262 366 M C 1.907 178.164 176.300 -0.072 0.000 1.067 366 M CA 1.216 56.459 55.300 -0.095 0.000 1.124 366 M CB -1.196 31.337 32.600 -0.111 0.000 1.353 366 M HN 0.211 nan 8.290 nan 0.000 0.410 367 E N -0.030 120.154 120.200 -0.027 0.000 2.028 367 E HA -0.156 4.194 4.350 0.000 0.000 0.191 367 E C 2.021 178.621 176.600 0.001 0.000 0.988 367 E CA 1.988 58.383 56.400 -0.010 0.000 0.799 367 E CB -0.244 29.462 29.700 0.010 0.000 0.755 367 E HN 0.645 nan 8.360 nan 0.000 0.447 368 T N -0.599 113.962 114.554 0.011 0.000 2.821 368 T HA 0.008 4.358 4.350 0.000 0.000 0.267 368 T C 2.124 176.862 174.700 0.063 0.000 1.046 368 T CA 0.964 63.082 62.100 0.030 0.000 1.139 368 T CB -0.173 68.713 68.868 0.030 0.000 0.871 368 T HN 0.142 nan 8.240 nan 0.000 0.454 369 A N 1.663 124.516 122.820 0.055 0.000 1.933 369 A HA -0.001 4.319 4.320 0.000 0.000 0.218 369 A C 2.691 180.405 177.584 0.217 0.000 1.175 369 A CA 1.925 54.043 52.037 0.135 0.000 0.628 369 A CB -1.023 17.992 19.000 0.025 0.000 0.814 369 A HN 0.553 nan 8.150 nan 0.000 0.444 370 S N -0.318 115.409 115.700 0.045 0.000 2.355 370 S HA -0.170 4.300 4.470 0.000 0.000 0.222 370 S C 2.071 176.722 174.600 0.085 0.000 1.031 370 S CA 1.458 59.688 58.200 0.049 0.000 0.993 370 S CB -0.325 62.841 63.200 -0.056 0.000 0.859 370 S HN 0.709 nan 8.310 nan 0.000 0.453 371 Q N 1.016 120.841 119.800 0.042 0.000 2.224 371 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 371 Q C 1.430 177.418 176.000 -0.020 0.000 0.970 371 Q CA 0.741 56.554 55.803 0.016 0.000 0.865 371 Q CB -0.180 28.566 28.738 0.013 0.000 0.922 371 Q HN 0.381 nan 8.270 nan 0.000 0.445 372 N N 0.094 118.779 118.700 -0.026 0.000 2.459 372 N HA -0.069 4.671 4.740 0.000 0.000 0.181 372 N C 1.594 176.814 175.510 -0.484 0.000 1.046 372 N CA 1.015 53.972 53.050 -0.153 0.000 0.904 372 N CB -0.248 38.219 38.487 -0.033 0.000 0.964 372 N HN 0.311 nan 8.380 nan 0.000 0.444 373 G N 0.472 109.017 108.800 -0.425 0.000 2.559 373 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 373 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 373 G C 1.526 176.322 174.900 -0.172 0.000 1.126 373 G CA 0.413 45.278 45.100 -0.392 0.000 0.778 373 G HN 0.312 nan 8.290 nan 0.000 0.543 374 K N -0.064 120.275 120.400 -0.102 0.000 2.314 374 K HA 0.102 4.422 4.320 0.000 0.000 0.198 374 K C 0.599 177.178 176.600 -0.035 0.000 1.045 374 K CA 0.061 56.325 56.287 -0.039 0.000 0.988 374 K CB 0.264 32.761 32.500 -0.005 0.000 0.783 374 K HN 0.153 nan 8.250 nan 0.000 0.484 375 K N 0.942 121.300 120.400 -0.070 0.000 2.368 375 K HA -0.042 4.278 4.320 0.000 0.000 0.282 375 K C 0.411 177.011 176.600 0.001 0.000 1.035 375 K CA -0.110 56.166 56.287 -0.017 0.000 0.973 375 K CB 0.415 32.895 32.500 -0.034 0.000 0.957 375 K HN -0.020 nan 8.250 nan 0.000 0.474 376 Y N 2.839 123.116 120.300 -0.039 0.000 2.069 376 Y HA -0.353 4.197 4.550 0.000 0.000 0.278 376 Y C 1.824 177.707 175.900 -0.029 0.000 1.175 376 Y CA 1.914 59.997 58.100 -0.028 0.000 1.134 376 Y CB 0.231 38.680 38.460 -0.018 0.000 0.965 376 Y HN 0.586 nan 8.280 nan 0.000 0.498 377 Q N -0.838 118.991 119.800 0.049 0.000 2.472 377 Q HA -0.027 4.313 4.340 0.000 0.000 0.208 377 Q C 1.921 177.873 176.000 -0.080 0.000 0.958 377 Q CA 1.100 56.887 55.803 -0.027 0.000 0.932 377 Q CB 0.167 28.948 28.738 0.072 0.000 1.007 377 Q HN 0.429 nan 8.270 nan 0.000 0.508 378 S N -0.416 115.223 115.700 -0.102 0.000 2.505 378 S HA 0.135 4.605 4.470 0.000 0.000 0.216 378 S C 1.618 176.143 174.600 -0.125 0.000 1.018 378 S CA -0.309 57.831 58.200 -0.099 0.000 0.911 378 S CB 0.428 63.523 63.200 -0.175 0.000 0.818 378 S HN 0.292 nan 8.310 nan 0.000 0.497 379 R N 1.664 122.063 120.500 -0.167 0.000 2.096 379 R HA -0.123 4.218 4.340 0.000 0.000 0.240 379 R C 1.242 177.493 176.300 -0.081 0.000 1.139 379 R CA 1.752 57.773 56.100 -0.131 0.000 0.952 379 R CB -0.232 29.975 30.300 -0.155 0.000 0.854 379 R HN 0.216 nan 8.270 nan 0.000 0.436 380 D N 0.156 120.491 120.400 -0.109 0.000 2.358 380 D HA 0.075 4.715 4.640 0.000 0.000 0.224 380 D C -0.525 175.746 176.300 -0.047 0.000 1.123 380 D CA -0.015 53.939 54.000 -0.076 0.000 0.833 380 D CB 0.329 41.067 40.800 -0.104 0.000 0.946 380 D HN -0.028 nan 8.370 nan 0.000 0.505 381 S N -0.084 115.606 115.700 -0.017 0.000 2.645 381 S HA 0.241 4.711 4.470 0.000 0.000 0.266 381 S C -0.352 174.243 174.600 -0.008 0.000 1.258 381 S CA -0.595 57.607 58.200 0.003 0.000 0.990 381 S CB 0.898 64.129 63.200 0.052 0.000 0.967 381 S HN 0.153 nan 8.310 nan 0.000 0.556 382 D N 1.814 122.191 120.400 -0.038 0.000 2.344 382 D HA 0.307 4.947 4.640 0.000 0.000 0.239 382 D C -0.540 175.687 176.300 -0.122 0.000 1.064 382 D CA -0.273 53.678 54.000 -0.081 0.000 0.829 382 D CB 1.134 41.888 40.800 -0.077 0.000 1.129 382 D HN 0.290 nan 8.370 nan 0.000 0.506 383 L N 2.367 123.478 121.223 -0.187 0.000 2.360 383 L HA 0.238 4.578 4.340 0.000 0.000 0.276 383 L C 0.378 177.134 176.870 -0.190 0.000 1.121 383 L CA -0.346 54.356 54.840 -0.231 0.000 0.845 383 L CB 0.440 42.310 42.059 -0.314 0.000 1.143 383 L HN 0.166 nan 8.230 nan 0.000 0.452 384 L N 3.437 124.562 121.223 -0.164 0.000 2.312 384 L HA 0.343 4.683 4.340 0.000 0.000 0.281 384 L C 0.337 177.092 176.870 -0.193 0.000 1.070 384 L CA -0.133 54.615 54.840 -0.152 0.000 0.805 384 L CB 1.464 43.454 42.059 -0.115 0.000 1.174 384 L HN 0.719 nan 8.230 nan 0.000 0.434 385 S N -0.555 115.034 115.700 -0.185 0.000 2.569 385 S HA 0.120 4.590 4.470 0.000 0.000 0.215 385 S C 0.196 174.714 174.600 -0.137 0.000 1.096 385 S CA -0.796 57.270 58.200 -0.224 0.000 1.183 385 S CB -0.221 62.880 63.200 -0.166 0.000 1.324 385 S HN 0.759 nan 8.310 nan 0.000 0.421 386 N N 0.738 119.369 118.700 -0.115 0.000 2.205 386 N HA 0.107 4.847 4.740 0.000 0.000 0.201 386 N C 0.153 175.672 175.510 0.016 0.000 1.128 386 N CA -0.440 52.578 53.050 -0.054 0.000 0.867 386 N CB -0.203 38.248 38.487 -0.060 0.000 0.996 386 N HN 0.502 nan 8.380 nan 0.000 0.503 387 L N 1.471 122.670 121.223 -0.040 0.000 2.534 387 L HA 0.383 4.723 4.340 0.000 0.000 0.271 387 L C 1.221 178.096 176.870 0.009 0.000 1.178 387 L CA 1.381 56.193 54.840 -0.046 0.000 0.907 387 L CB -0.344 41.636 42.059 -0.131 0.000 1.164 387 L HN 0.545 nan 8.230 nan 0.000 0.482 388 G N 3.628 112.442 108.800 0.023 0.000 2.175 388 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 388 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 388 G C 0.228 175.179 174.900 0.085 0.000 0.982 388 G CA 0.084 45.204 45.100 0.034 0.000 0.641 388 G HN 0.698 nan 8.290 nan 0.000 0.527 389 F N 1.861 121.800 119.950 -0.018 0.000 2.578 389 F HA 0.429 4.956 4.527 0.000 0.000 0.376 389 F C 1.491 177.286 175.800 -0.008 0.000 1.085 389 F CA 1.231 59.227 58.000 -0.006 0.000 1.260 389 F CB 0.802 39.797 39.000 -0.009 0.000 1.095 389 F HN 1.183 nan 8.300 nan 0.000 0.573 390 G N 4.172 112.453 108.800 -0.865 0.000 2.157 390 G HA2 -0.238 3.722 3.960 0.000 0.000 0.239 390 G HA3 -0.238 3.722 3.960 0.000 0.000 0.239 390 G C 0.527 175.257 174.900 -0.284 0.000 0.982 390 G CA 0.281 44.997 45.100 -0.640 0.000 0.650 390 G HN 0.600 nan 8.290 nan 0.000 0.527 391 E N 0.278 120.371 120.200 -0.178 0.000 2.601 391 E HA 0.117 4.467 4.350 0.000 0.000 0.219 391 E C -0.368 176.201 176.600 -0.052 0.000 0.964 391 E CA -0.262 56.084 56.400 -0.090 0.000 1.050 391 E CB 0.721 30.390 29.700 -0.051 0.000 1.068 391 E HN 0.494 nan 8.360 nan 0.000 0.496 392 D N 1.627 121.994 120.400 -0.056 0.000 2.302 392 D HA 0.194 4.834 4.640 0.000 0.000 0.248 392 D C 0.471 176.773 176.300 0.004 0.000 1.094 392 D CA -0.108 53.893 54.000 0.003 0.000 0.897 392 D CB 2.150 42.978 40.800 0.048 0.000 1.200 392 D HN -0.137 nan 8.370 nan 0.000 0.429 393 V N -0.223 119.711 119.914 0.034 0.000 3.103 393 V HA 0.710 4.830 4.120 0.000 0.000 0.318 393 V C -1.122 175.020 176.094 0.080 0.000 1.114 393 V CA -0.874 61.448 62.300 0.036 0.000 1.020 393 V CB 1.929 33.763 31.823 0.018 0.000 1.085 393 V HN 0.502 nan 8.190 nan 0.000 0.446 394 Y N 0.125 120.363 120.300 -0.104 0.000 2.524 394 Y HA 0.681 5.232 4.550 0.000 0.000 0.347 394 Y C 0.629 176.413 175.900 -0.193 0.000 1.005 394 Y CA 0.067 58.054 58.100 -0.188 0.000 1.025 394 Y CB 2.016 40.246 38.460 -0.384 0.000 1.275 394 Y HN 1.696 nan 8.280 nan 0.000 0.460 395 G N 3.437 111.573 108.800 -1.106 0.000 2.225 395 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 395 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 395 G C -0.369 174.313 174.900 -0.364 0.000 1.060 395 G CA 0.375 45.011 45.100 -0.774 0.000 0.833 395 G HN 0.945 nan 8.290 nan 0.000 0.498 396 D N -0.755 119.487 120.400 -0.264 0.000 2.368 396 D HA 0.593 5.233 4.640 0.000 0.000 0.240 396 D C 1.661 177.853 176.300 -0.181 0.000 1.169 396 D CA 0.674 54.589 54.000 -0.142 0.000 0.906 396 D CB 0.526 41.310 40.800 -0.025 0.000 1.187 396 D HN 0.443 nan 8.370 nan 0.000 0.435 397 A N 1.996 124.733 122.820 -0.139 0.000 2.066 397 A HA -0.002 4.319 4.320 0.000 0.000 0.218 397 A C 1.708 179.157 177.584 -0.224 0.000 1.157 397 A CA 0.990 52.932 52.037 -0.158 0.000 0.670 397 A CB -0.022 18.915 19.000 -0.106 0.000 0.804 397 A HN 0.430 nan 8.150 nan 0.000 0.453 398 V N -2.689 117.055 119.914 -0.284 0.000 3.151 398 V HA 0.151 4.271 4.120 0.000 0.000 0.241 398 V C -0.031 175.581 176.094 -0.803 0.000 1.173 398 V CA 0.337 62.328 62.300 -0.515 0.000 1.154 398 V CB -0.270 31.168 31.823 -0.641 0.000 0.898 398 V HN 0.497 nan 8.190 nan 0.000 0.473 399 Y N 2.265 122.431 120.300 -0.224 0.000 2.331 399 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 399 Y C -2.537 173.175 175.900 -0.313 0.000 0.960 399 Y CA -2.784 55.140 58.100 -0.294 0.000 1.130 399 Y CB 1.753 40.277 38.460 0.107 0.000 1.164 399 Y HN 0.055 nan 8.280 nan 0.000 0.458 400 P HA 0.555 nan 4.420 nan 0.000 0.281 400 P C 0.227 177.584 177.300 0.093 0.000 1.264 400 P CA 0.106 63.060 63.100 -0.244 0.000 0.824 400 P CB 2.100 33.544 31.700 -0.426 0.000 1.092 401 G N -0.368 108.460 108.800 0.047 0.000 2.582 401 G HA2 -0.129 3.831 3.960 0.000 0.000 0.222 401 G HA3 -0.129 3.831 3.960 0.000 0.000 0.222 401 G C -1.186 173.905 174.900 0.319 0.000 1.311 401 G CA -0.565 44.720 45.100 0.308 0.000 0.915 401 G HN 0.462 nan 8.290 nan 0.000 0.528 402 V N 0.610 120.783 119.914 0.431 0.000 2.389 402 V HA 0.486 4.606 4.120 0.000 0.000 0.264 402 V C 0.580 176.786 176.094 0.188 0.000 1.049 402 V CA -0.259 62.218 62.300 0.295 0.000 0.932 402 V CB 0.847 32.837 31.823 0.277 0.000 1.011 402 V HN 0.819 nan 8.190 nan 0.000 0.475 403 V N 4.222 124.215 119.914 0.131 0.000 2.555 403 V HA 0.711 4.832 4.120 0.000 0.000 0.302 403 V C 0.598 176.730 176.094 0.063 0.000 1.038 403 V CA -0.466 61.888 62.300 0.091 0.000 0.887 403 V CB 2.082 33.972 31.823 0.112 0.000 0.991 403 V HN 0.858 nan 8.190 nan 0.000 0.434 404 G N 2.703 111.527 108.800 0.039 0.000 2.415 404 G HA2 0.404 4.364 3.960 0.000 0.000 0.317 404 G HA3 0.404 4.364 3.960 0.000 0.000 0.317 404 G C -0.055 174.848 174.900 0.005 0.000 1.152 404 G CA -0.593 44.523 45.100 0.026 0.000 0.956 404 G HN 0.704 nan 8.290 nan 0.000 0.458 405 K N 2.063 122.472 120.400 0.015 0.000 3.006 405 K HA 0.202 4.522 4.320 0.000 0.000 0.265 405 K C 0.007 176.620 176.600 0.022 0.000 1.279 405 K CA -0.011 56.286 56.287 0.016 0.000 1.229 405 K CB -0.147 32.381 32.500 0.047 0.000 1.555 405 K HN 0.557 nan 8.250 nan 0.000 0.300 406 S N -1.940 113.763 115.700 0.005 0.000 2.533 406 S HA 0.422 4.892 4.470 0.000 0.000 0.271 406 S C 0.471 175.064 174.600 -0.012 0.000 1.143 406 S CA -0.930 57.274 58.200 0.007 0.000 0.891 406 S CB 1.798 64.996 63.200 -0.004 0.000 1.105 406 S HN 0.171 nan 8.310 nan 0.000 0.468 407 A N 1.732 124.550 122.820 -0.003 0.000 1.969 407 A HA 0.328 4.648 4.320 0.000 0.000 0.218 407 A C 0.646 178.214 177.584 -0.026 0.000 1.169 407 A CA 0.812 52.834 52.037 -0.024 0.000 0.635 407 A CB -0.555 18.442 19.000 -0.004 0.000 0.810 407 A HN 0.811 nan 8.150 nan 0.000 0.445 408 I N -1.051 119.504 120.570 -0.024 0.000 2.389 408 I HA 0.613 4.784 4.170 0.000 0.000 0.288 408 I C 0.498 176.578 176.117 -0.062 0.000 0.999 408 I CA -0.103 61.179 61.300 -0.031 0.000 1.129 408 I CB 1.955 39.923 38.000 -0.053 0.000 1.288 408 I HN 0.253 nan 8.210 nan 0.000 0.444 409 G N 3.992 112.780 108.800 -0.020 0.000 2.494 409 G HA2 0.362 4.322 3.960 0.000 0.000 0.308 409 G HA3 0.362 4.322 3.960 0.000 0.000 0.308 409 G C -0.746 174.184 174.900 0.050 0.000 1.263 409 G CA -0.376 44.707 45.100 -0.028 0.000 0.840 409 G HN 0.502 nan 8.290 nan 0.000 0.479 410 E N -0.500 119.735 120.200 0.057 0.000 2.812 410 E HA 0.194 4.544 4.350 0.000 0.000 0.211 410 E C 1.411 178.138 176.600 0.212 0.000 0.986 410 E CA 0.077 56.549 56.400 0.119 0.000 1.119 410 E CB 0.937 30.552 29.700 -0.140 0.000 1.046 410 E HN 0.343 nan 8.360 nan 0.000 0.474 411 T N 0.173 114.831 114.554 0.173 0.000 2.665 411 T HA -0.194 4.156 4.350 0.000 0.000 0.268 411 T C 1.942 176.773 174.700 0.218 0.000 1.035 411 T CA 1.856 64.064 62.100 0.181 0.000 1.151 411 T CB -0.099 68.845 68.868 0.126 0.000 0.862 411 T HN 0.081 nan 8.240 nan 0.000 0.438 412 S N 0.113 115.936 115.700 0.205 0.000 2.428 412 S HA -0.006 4.464 4.470 0.000 0.000 0.230 412 S C 1.729 176.461 174.600 0.221 0.000 1.014 412 S CA 0.589 58.890 58.200 0.168 0.000 0.957 412 S CB -0.408 62.833 63.200 0.068 0.000 0.784 412 S HN 0.513 nan 8.310 nan 0.000 0.499 413 Y N 2.035 122.412 120.300 0.128 0.000 2.181 413 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 413 Y C 2.552 178.640 175.900 0.314 0.000 1.146 413 Y CA 0.903 59.121 58.100 0.196 0.000 1.164 413 Y CB -0.315 38.264 38.460 0.198 0.000 0.982 413 Y HN 0.119 nan 8.280 nan 0.000 0.515 414 R N -0.624 120.121 120.500 0.410 0.000 2.081 414 R HA -0.121 4.219 4.340 0.000 0.000 0.235 414 R C 2.596 179.076 176.300 0.300 0.000 1.131 414 R CA 1.204 57.493 56.100 0.314 0.000 0.960 414 R CB -0.945 29.489 30.300 0.222 0.000 0.856 414 R HN 0.441 nan 8.270 nan 0.000 0.436 415 G N 0.400 109.369 108.800 0.282 0.000 2.408 415 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 415 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 415 G C 1.237 176.261 174.900 0.207 0.000 1.150 415 G CA 0.240 45.486 45.100 0.243 0.000 0.776 415 G HN 0.260 nan 8.290 nan 0.000 0.542 416 F N 0.350 120.350 119.950 0.084 0.000 2.102 416 F HA -0.012 4.515 4.527 0.000 0.000 0.298 416 F C 2.386 178.221 175.800 0.058 0.000 1.105 416 F CA 1.300 59.324 58.000 0.038 0.000 1.239 416 F CB -0.054 38.864 39.000 -0.136 0.000 0.991 416 F HN 0.202 nan 8.300 nan 0.000 0.474 417 Y N -0.377 120.159 120.300 0.393 0.000 2.395 417 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 417 Y C 2.649 178.678 175.900 0.214 0.000 1.123 417 Y CA 0.993 59.273 58.100 0.299 0.000 1.227 417 Y CB -0.405 38.217 38.460 0.270 0.000 1.012 417 Y HN -0.039 nan 8.280 nan 0.000 0.552 418 R N 0.747 121.406 120.500 0.265 0.000 2.081 418 R HA -0.180 4.161 4.340 0.000 0.000 0.235 418 R C 2.267 178.612 176.300 0.076 0.000 1.131 418 R CA 1.336 57.526 56.100 0.150 0.000 0.960 418 R CB -0.399 29.972 30.300 0.119 0.000 0.856 418 R HN 0.318 nan 8.270 nan 0.000 0.436 419 A N 0.129 122.954 122.820 0.008 0.000 1.898 419 A HA -0.211 4.109 4.320 0.000 0.000 0.216 419 A C 2.018 179.646 177.584 0.073 0.000 1.181 419 A CA 1.249 53.249 52.037 -0.060 0.000 0.620 419 A CB -0.885 17.864 19.000 -0.418 0.000 0.819 419 A HN 0.615 nan 8.150 nan 0.000 0.442 420 Y N 0.368 120.674 120.300 0.011 0.000 2.128 420 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 420 Y C 2.555 178.579 175.900 0.207 0.000 1.154 420 Y CA 2.534 60.761 58.100 0.213 0.000 1.149 420 Y CB -0.374 38.187 38.460 0.169 0.000 0.976 420 Y HN 0.381 nan 8.280 nan 0.000 0.505 421 Q N 0.642 120.573 119.800 0.217 0.000 2.061 421 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 421 Q C 2.373 178.376 176.000 0.004 0.000 0.984 421 Q CA 2.250 58.111 55.803 0.097 0.000 0.846 421 Q CB -0.836 27.981 28.738 0.132 0.000 0.902 421 Q HN 0.563 nan 8.270 nan 0.000 0.421 422 A N -0.379 122.434 122.820 -0.012 0.000 1.969 422 A HA -0.199 4.121 4.320 0.000 0.000 0.218 422 A C 1.917 179.501 177.584 0.001 0.000 1.169 422 A CA 1.561 53.534 52.037 -0.106 0.000 0.635 422 A CB -0.793 17.958 19.000 -0.416 0.000 0.810 422 A HN 0.512 nan 8.150 nan 0.000 0.445 423 H N -0.806 118.351 119.070 0.146 0.000 2.299 423 H HA -0.050 4.506 4.556 0.000 0.000 0.302 423 H C 2.275 177.512 175.328 -0.152 0.000 1.078 423 H CA 1.801 57.825 56.048 -0.039 0.000 1.323 423 H CB -0.521 29.125 29.762 -0.192 0.000 1.381 423 H HN 0.265 nan 8.280 nan 0.000 0.498 424 V N 1.444 121.291 119.914 -0.112 0.000 2.720 424 V HA -0.157 3.963 4.120 0.000 0.000 0.256 424 V C 2.040 178.193 176.094 0.099 0.000 1.082 424 V CA 1.892 64.121 62.300 -0.119 0.000 1.101 424 V CB -0.491 31.150 31.823 -0.303 0.000 0.693 424 V HN 0.476 nan 8.190 nan 0.000 0.479 425 S N -2.206 113.535 115.700 0.068 0.000 2.572 425 S HA 0.246 4.716 4.470 0.000 0.000 0.228 425 S C 0.530 175.177 174.600 0.078 0.000 0.963 425 S CA -0.351 57.911 58.200 0.104 0.000 0.939 425 S CB 0.331 63.572 63.200 0.067 0.000 0.804 425 S HN 0.344 nan 8.310 nan 0.000 0.480 426 S N 0.646 116.382 115.700 0.060 0.000 2.532 426 S HA 0.537 5.007 4.470 0.000 0.000 0.301 426 S C 0.401 175.019 174.600 0.030 0.000 1.083 426 S CA -0.756 57.472 58.200 0.047 0.000 1.025 426 S CB 1.960 65.191 63.200 0.051 0.000 1.056 426 S HN 0.254 nan 8.310 nan 0.000 0.494 427 S N 1.727 117.445 115.700 0.031 0.000 2.517 427 S HA 0.170 4.640 4.470 0.000 0.000 0.214 427 S C 0.263 174.858 174.600 -0.008 0.000 0.991 427 S CA -0.069 58.139 58.200 0.015 0.000 0.906 427 S CB -0.242 62.976 63.200 0.030 0.000 0.789 427 S HN 0.863 nan 8.310 nan 0.000 0.513 428 N N -1.978 116.727 118.700 0.008 0.000 3.179 428 N HA 0.219 4.960 4.740 0.000 0.000 0.250 428 N C -0.336 175.228 175.510 0.092 0.000 1.507 428 N CA -0.925 52.141 53.050 0.026 0.000 0.883 428 N CB -0.294 38.241 38.487 0.080 0.000 1.435 428 N HN -0.011 nan 8.380 nan 0.000 0.532 429 W N -0.350 121.013 121.300 0.106 0.000 2.358 429 W HA 0.028 4.688 4.660 0.000 0.000 0.303 429 W C 2.338 178.971 176.519 0.190 0.000 1.208 429 W CA 1.868 59.306 57.345 0.156 0.000 1.274 429 W CB -0.240 29.275 29.460 0.092 0.000 1.138 429 W HN 0.786 nan 8.180 nan 0.000 0.515 430 A N 0.287 123.314 122.820 0.345 0.000 1.908 430 A HA -0.252 4.068 4.320 0.000 0.000 0.218 430 A C 1.734 179.448 177.584 0.218 0.000 1.181 430 A CA 1.940 54.127 52.037 0.250 0.000 0.627 430 A CB -0.750 18.344 19.000 0.156 0.000 0.818 430 A HN 0.394 nan 8.150 nan 0.000 0.445 431 E N -1.500 118.804 120.200 0.174 0.000 2.072 431 E HA -0.157 4.194 4.350 0.000 0.000 0.191 431 E C 1.758 178.443 176.600 0.141 0.000 0.985 431 E CA 1.156 57.633 56.400 0.129 0.000 0.801 431 E CB -0.268 29.478 29.700 0.076 0.000 0.750 431 E HN 0.734 nan 8.360 nan 0.000 0.452 432 F N 2.402 122.363 119.950 0.017 0.000 2.161 432 F HA -0.210 4.317 4.527 0.000 0.000 0.300 432 F C 2.118 177.925 175.800 0.012 0.000 1.089 432 F CA 1.335 59.285 58.000 -0.083 0.000 1.282 432 F CB 0.182 39.032 39.000 -0.251 0.000 1.010 432 F HN -0.110 nan 8.300 nan 0.000 0.485 433 E N -0.583 119.775 120.200 0.263 0.000 2.072 433 E HA -0.254 4.096 4.350 0.000 0.000 0.191 433 E C 2.249 178.847 176.600 -0.004 0.000 0.985 433 E CA 1.306 57.793 56.400 0.145 0.000 0.801 433 E CB -0.963 28.900 29.700 0.272 0.000 0.750 433 E HN 0.617 nan 8.360 nan 0.000 0.452 434 H N 0.421 119.474 119.070 -0.029 0.000 2.387 434 H HA 0.019 4.575 4.556 0.000 0.000 0.299 434 H C 1.595 176.851 175.328 -0.121 0.000 1.090 434 H CA 1.427 57.443 56.048 -0.053 0.000 1.332 434 H CB 0.292 30.043 29.762 -0.017 0.000 1.386 434 H HN 0.098 nan 8.280 nan 0.000 0.516 435 A N -0.344 122.388 122.820 -0.147 0.000 2.206 435 A HA 0.023 4.344 4.320 0.000 0.000 0.211 435 A C 1.879 179.239 177.584 -0.374 0.000 1.158 435 A CA 0.927 52.817 52.037 -0.245 0.000 0.761 435 A CB 0.029 18.887 19.000 -0.237 0.000 0.801 435 A HN 0.326 nan 8.150 nan 0.000 0.473 436 S N -0.664 114.769 115.700 -0.446 0.000 2.730 436 S HA 0.047 4.518 4.470 0.000 0.000 0.244 436 S C 1.538 176.032 174.600 -0.178 0.000 1.022 436 S CA 0.371 58.322 58.200 -0.414 0.000 1.014 436 S CB 0.254 62.977 63.200 -0.795 0.000 0.963 436 S HN 0.777 nan 8.310 nan 0.000 0.540 437 S N 1.611 117.194 115.700 -0.196 0.000 2.515 437 S HA -0.071 4.399 4.470 0.000 0.000 0.231 437 S C 1.232 175.739 174.600 -0.155 0.000 0.987 437 S CA 1.022 59.143 58.200 -0.131 0.000 0.936 437 S CB -0.566 62.524 63.200 -0.184 0.000 0.766 437 S HN 0.485 nan 8.310 nan 0.000 0.528 438 T N -1.292 113.139 114.554 -0.204 0.000 3.483 438 T HA 0.310 4.660 4.350 0.000 0.000 0.258 438 T C 0.994 175.484 174.700 -0.351 0.000 1.013 438 T CA -0.682 61.217 62.100 -0.336 0.000 1.078 438 T CB -0.663 68.037 68.868 -0.281 0.000 1.111 438 T HN 0.636 nan 8.240 nan 0.000 0.538 439 W N 2.391 123.466 121.300 -0.375 0.000 2.379 439 W HA -0.173 4.487 4.660 0.000 0.000 0.307 439 W C 1.415 177.785 176.519 -0.248 0.000 1.200 439 W CA 1.691 58.865 57.345 -0.286 0.000 1.297 439 W CB -1.339 27.961 29.460 -0.267 0.000 1.140 439 W HN 0.716 nan 8.180 nan 0.000 0.507 440 H N 0.019 118.200 119.070 -1.481 0.000 2.436 440 H HA 0.094 4.650 4.556 0.000 0.000 0.294 440 H C 1.861 176.783 175.328 -0.676 0.000 1.048 440 H CA 2.095 57.283 56.048 -1.433 0.000 1.353 440 H CB -1.070 27.209 29.762 -2.472 0.000 1.414 440 H HN -0.103 nan 8.280 nan 0.000 0.536 441 T N 0.545 114.643 114.554 -0.761 0.000 2.746 441 T HA -0.206 4.145 4.350 0.000 0.000 0.267 441 T C 1.753 176.338 174.700 -0.191 0.000 1.039 441 T CA 1.664 63.541 62.100 -0.372 0.000 1.142 441 T CB -0.206 68.423 68.868 -0.399 0.000 0.866 441 T HN 0.600 nan 8.240 nan 0.000 0.444 442 E N 0.503 120.590 120.200 -0.187 0.000 2.110 442 E HA -0.085 4.265 4.350 0.000 0.000 0.193 442 E C 1.998 178.631 176.600 0.055 0.000 0.988 442 E CA 0.813 57.182 56.400 -0.051 0.000 0.804 442 E CB -0.146 29.526 29.700 -0.047 0.000 0.745 442 E HN 0.449 nan 8.360 nan 0.000 0.458 443 L N 0.173 121.418 121.223 0.036 0.000 2.313 443 L HA -0.039 4.301 4.340 0.000 0.000 0.214 443 L C 2.319 179.297 176.870 0.180 0.000 1.119 443 L CA 1.318 56.253 54.840 0.158 0.000 0.809 443 L CB -0.086 42.062 42.059 0.149 0.000 0.933 443 L HN 0.254 nan 8.230 nan 0.000 0.449 444 T N -4.129 110.454 114.554 0.047 0.000 3.122 444 T HA 0.103 4.453 4.350 0.000 0.000 0.250 444 T C 0.730 175.363 174.700 -0.111 0.000 1.067 444 T CA -0.580 61.504 62.100 -0.027 0.000 0.966 444 T CB -0.057 68.799 68.868 -0.021 0.000 1.002 444 T HN -0.033 nan 8.240 nan 0.000 0.542 445 K N 1.980 122.357 120.400 -0.038 0.000 2.559 445 K HA 0.050 4.371 4.320 0.000 0.000 0.279 445 K C 1.073 177.431 176.600 -0.403 0.000 0.967 445 K CA 0.900 57.142 56.287 -0.076 0.000 1.000 445 K CB -0.330 32.277 32.500 0.178 0.000 0.890 445 K HN 0.362 nan 8.250 nan 0.000 0.501 446 T N -0.900 113.502 114.554 -0.254 0.000 9.545 446 T HA -0.189 4.161 4.350 0.000 0.000 0.344 446 T C 0.560 175.115 174.700 -0.242 0.000 1.908 446 T CA 2.125 64.060 62.100 -0.275 0.000 3.011 446 T CB -1.265 67.388 68.868 -0.358 0.000 2.298 446 T HN 0.791 nan 8.240 nan 0.000 0.992 447 T N 0.000 114.403 114.554 -0.251 0.000 3.816 447 T HA 0.000 4.350 4.350 0.000 0.000 0.228 447 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 447 T CB 0.000 68.787 68.868 -0.135 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658