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 1z01_1_A DATA FIRST_RESID 16 DATA SEQUENCE ISDARANNAK TQSQYQPYKD AAWGFINHWY PALFTHELEE DQVQGIQICG DATA SEQUENCE VPIVLRRVNG KVFALKDQCL HRGVRLSEKP TCFTKSTISC WYHGFTFDLE DATA SEQUENCE TGKLVTIVAN PEDKLIGTTG VTTYPVHEVN GMIFVFVRED DFPDEDVPPL DATA SEQUENCE AHDLPFRFPE RSEQFPHPLW PSSPSVLDDN AVVHGMHRTG FGNWRIACEN DATA SEQUENCE GFDNAHILVH KDNTIVHAMD WVLPLGLLPT SDDCIAVVED DDGPKGMMQW DATA SEQUENCE LFTDKWAPVL ENQELGLKVE GLKGRHYRTS VVLPGVLMVE NWPEEHVVQY DATA SEQUENCE EWYVPITDDT HEYWEILVRV CPTDEDRKKF QYRYDHMYKP LCLHGFNDSD DATA SEQUENCE LYAREAMQNF YYDGTGWDDE QLVATDISPI TWRKLASRWN RGIAKPGRGV DATA SEQUENCE AGAVKDTSLI FKQTADGKRP GYKVEQI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.134 176.117 0.028 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 38.022 38.000 0.037 0.000 1.214 17 S N 2.885 118.602 115.700 0.028 0.000 2.580 17 S HA 0.221 4.693 4.470 0.003 0.000 0.274 17 S C 0.701 175.318 174.600 0.028 0.000 1.329 17 S CA -0.180 58.035 58.200 0.025 0.000 1.036 17 S CB 0.925 64.139 63.200 0.022 0.000 0.919 17 S HN 0.559 nan 8.310 nan 0.000 0.515 18 D N 3.149 123.563 120.400 0.024 0.000 2.363 18 D HA 0.116 4.758 4.640 0.003 0.000 0.220 18 D C 1.569 177.885 176.300 0.026 0.000 0.994 18 D CA 0.826 54.840 54.000 0.024 0.000 0.890 18 D CB -0.204 40.607 40.800 0.019 0.000 0.906 18 D HN 0.577 nan 8.370 nan 0.000 0.530 19 A N 0.952 123.788 122.820 0.026 0.000 2.238 19 A HA -0.022 4.300 4.320 0.003 0.000 0.208 19 A C 1.073 178.678 177.584 0.036 0.000 1.177 19 A CA -0.198 51.856 52.037 0.028 0.000 0.804 19 A CB -0.414 18.600 19.000 0.023 0.000 0.823 19 A HN 0.223 nan 8.150 nan 0.000 0.482 20 R N -1.200 119.326 120.500 0.043 0.000 2.594 20 R HA 0.542 4.884 4.340 0.003 0.000 0.272 20 R C 0.907 177.245 176.300 0.064 0.000 1.074 20 R CA 0.300 56.434 56.100 0.056 0.000 1.105 20 R CB 0.581 30.920 30.300 0.065 0.000 1.008 20 R HN -0.031 nan 8.270 nan 0.000 0.472 21 A N 3.022 125.888 122.820 0.077 0.000 1.969 21 A HA -0.209 4.113 4.320 0.003 0.000 0.218 21 A C 0.915 178.562 177.584 0.106 0.000 1.169 21 A CA 1.349 53.438 52.037 0.086 0.000 0.635 21 A CB -0.916 18.142 19.000 0.096 0.000 0.810 21 A HN 0.972 nan 8.150 nan 0.000 0.445 22 N N 1.300 120.078 118.700 0.129 0.000 3.245 22 N HA 0.079 4.821 4.740 0.003 0.000 0.296 22 N C -0.195 175.373 175.510 0.098 0.000 1.254 22 N CA -0.252 52.893 53.050 0.158 0.000 1.190 22 N CB -0.313 38.319 38.487 0.241 0.000 1.460 22 N HN 0.683 nan 8.380 nan 0.000 0.538 23 N N 0.159 118.896 118.700 0.062 0.000 2.347 23 N HA 0.118 4.860 4.740 0.003 0.000 0.253 23 N C 1.042 176.553 175.510 0.002 0.000 1.274 23 N CA -0.498 52.572 53.050 0.033 0.000 0.941 23 N CB 0.765 39.267 38.487 0.026 0.000 1.200 23 N HN 0.239 nan 8.380 nan 0.000 0.514 24 A N 0.782 123.598 122.820 -0.006 0.000 1.884 24 A HA -0.269 4.053 4.320 0.003 0.000 0.219 24 A C 2.184 179.733 177.584 -0.058 0.000 1.197 24 A CA 1.622 53.642 52.037 -0.028 0.000 0.637 24 A CB -0.791 18.199 19.000 -0.016 0.000 0.827 24 A HN 0.782 nan 8.150 nan 0.000 0.450 25 K N -0.723 119.652 120.400 -0.041 0.000 2.063 25 K HA -0.127 4.195 4.320 0.003 0.000 0.208 25 K C 2.063 178.615 176.600 -0.080 0.000 1.048 25 K CA 2.132 58.390 56.287 -0.048 0.000 0.928 25 K CB -0.862 31.626 32.500 -0.021 0.000 0.713 25 K HN 0.511 nan 8.250 nan 0.000 0.442 26 T N 1.765 116.277 114.554 -0.070 0.000 2.708 26 T HA -0.115 4.237 4.350 0.003 0.000 0.266 26 T C 1.933 176.420 174.700 -0.354 0.000 1.037 26 T CA 1.298 63.345 62.100 -0.089 0.000 1.146 26 T CB -0.074 68.809 68.868 0.025 0.000 0.865 26 T HN 0.391 nan 8.240 nan 0.000 0.435 27 Q N 1.155 120.716 119.800 -0.400 0.000 2.124 27 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 27 Q C 2.645 178.263 176.000 -0.638 0.000 0.977 27 Q CA 1.636 56.982 55.803 -0.762 0.000 0.850 27 Q CB -0.354 28.220 28.738 -0.275 0.000 0.901 27 Q HN 0.649 nan 8.270 nan 0.000 0.429 28 S N 0.186 115.698 115.700 -0.314 0.000 2.507 28 S HA -0.134 4.338 4.470 0.003 0.000 0.235 28 S C 1.557 176.051 174.600 -0.177 0.000 0.988 28 S CA 0.728 58.814 58.200 -0.191 0.000 0.944 28 S CB -0.028 63.108 63.200 -0.107 0.000 0.762 28 S HN 0.344 nan 8.310 nan 0.000 0.526 29 Q N 0.085 119.740 119.800 -0.241 0.000 2.403 29 Q HA 0.108 4.450 4.340 0.003 0.000 0.203 29 Q C -0.280 175.713 176.000 -0.011 0.000 0.932 29 Q CA 0.353 56.092 55.803 -0.107 0.000 0.945 29 Q CB 0.111 28.820 28.738 -0.049 0.000 1.045 29 Q HN 1.045 nan 8.270 nan 0.000 0.511 30 Y N -3.029 117.273 120.300 0.003 0.000 2.658 30 Y HA 0.411 4.963 4.550 0.003 0.000 0.273 30 Y C 0.983 176.905 175.900 0.037 0.000 0.992 30 Y CA -0.805 57.297 58.100 0.003 0.000 1.105 30 Y CB -0.508 37.921 38.460 -0.052 0.000 1.188 30 Y HN -0.187 nan 8.280 nan 0.000 0.616 31 Q N 2.366 122.230 119.800 0.107 0.000 2.079 31 Q HA 0.082 4.424 4.340 0.003 0.000 0.200 31 Q C -1.013 175.043 176.000 0.093 0.000 0.974 31 Q CA 1.741 57.590 55.803 0.076 0.000 0.840 31 Q CB -0.951 27.795 28.738 0.013 0.000 0.898 31 Q HN 0.375 nan 8.270 nan 0.000 0.430 32 P HA -0.157 nan 4.420 nan 0.000 0.218 32 P C 0.570 177.986 177.300 0.194 0.000 1.148 32 P CA 1.105 64.289 63.100 0.140 0.000 0.822 32 P CB -0.244 31.539 31.700 0.138 0.000 0.784 33 Y N 1.034 121.383 120.300 0.081 0.000 2.242 33 Y HA -0.156 4.396 4.550 0.003 0.000 0.291 33 Y C 1.953 177.669 175.900 -0.308 0.000 1.137 33 Y CA 1.648 59.740 58.100 -0.013 0.000 1.181 33 Y CB -0.303 38.111 38.460 -0.078 0.000 0.989 33 Y HN -0.172 nan 8.280 nan 0.000 0.527 34 K N -0.335 119.974 120.400 -0.150 0.000 2.148 34 K HA -0.145 4.177 4.320 0.003 0.000 0.204 34 K C 1.060 177.407 176.600 -0.423 0.000 1.050 34 K CA 1.405 57.396 56.287 -0.495 0.000 0.942 34 K CB -0.069 32.306 32.500 -0.208 0.000 0.724 34 K HN 0.337 nan 8.250 nan 0.000 0.446 35 D N 0.254 120.536 120.400 -0.197 0.000 2.355 35 D HA -0.009 4.633 4.640 0.003 0.000 0.218 35 D C 0.556 176.801 176.300 -0.091 0.000 1.004 35 D CA 0.367 54.303 54.000 -0.106 0.000 0.880 35 D CB 0.318 41.110 40.800 -0.013 0.000 0.911 35 D HN 0.096 nan 8.370 nan 0.000 0.528 36 A N 0.416 123.115 122.820 -0.201 0.000 2.929 36 A HA 0.519 4.841 4.320 0.003 0.000 0.279 36 A C 1.824 179.329 177.584 -0.132 0.000 1.418 36 A CA 0.225 52.142 52.037 -0.201 0.000 1.035 36 A CB -0.299 18.395 19.000 -0.511 0.000 1.047 36 A HN 0.086 nan 8.150 nan 0.000 0.609 37 A N -0.403 122.366 122.820 -0.085 0.000 1.940 37 A HA -0.157 4.165 4.320 0.003 0.000 0.219 37 A C 1.520 179.137 177.584 0.055 0.000 1.176 37 A CA 1.292 53.295 52.037 -0.057 0.000 0.631 37 A CB -0.637 18.318 19.000 -0.076 0.000 0.814 37 A HN 0.798 nan 8.150 nan 0.000 0.446 38 W N -0.662 120.673 121.300 0.057 0.000 3.180 38 W HA 0.395 5.057 4.660 0.003 0.000 0.254 38 W C 1.281 177.752 176.519 -0.080 0.000 1.318 38 W CA 1.229 58.590 57.345 0.027 0.000 1.608 38 W CB -0.255 29.204 29.460 -0.003 0.000 1.124 38 W HN 0.704 nan 8.180 nan 0.000 0.694 39 G N -0.452 108.382 108.800 0.057 0.000 2.603 39 G HA2 -0.174 3.788 3.960 0.003 0.000 0.686 39 G HA3 -0.174 3.788 3.960 0.003 0.000 0.686 39 G C -1.067 173.677 174.900 -0.260 0.000 1.286 39 G CA -1.358 43.517 45.100 -0.376 0.000 0.871 39 G HN -0.053 nan 8.290 nan 0.000 0.568 40 F N 0.260 120.155 119.950 -0.092 0.000 2.391 40 F HA 0.610 5.139 4.527 0.003 0.000 0.359 40 F C 1.156 177.031 175.800 0.126 0.000 1.122 40 F CA -0.695 57.330 58.000 0.040 0.000 1.120 40 F CB 1.337 40.297 39.000 -0.066 0.000 1.142 40 F HN 0.559 nan 8.300 nan 0.000 0.483 41 I N 3.521 124.271 120.570 0.300 0.000 2.934 41 I HA 0.289 4.461 4.170 0.003 0.000 0.315 41 I C 0.031 176.142 176.117 -0.010 0.000 0.997 41 I CA -0.358 61.013 61.300 0.119 0.000 1.184 41 I CB 0.960 38.976 38.000 0.027 0.000 1.400 41 I HN 0.815 nan 8.210 nan 0.000 0.549 42 N N 1.932 120.379 118.700 -0.422 0.000 2.816 42 N HA -0.188 4.554 4.740 0.003 0.000 0.247 42 N C -1.331 173.549 175.510 -1.050 0.000 1.100 42 N CA 0.242 52.705 53.050 -0.978 0.000 0.687 42 N CB -1.321 36.740 38.487 -0.710 0.000 1.003 42 N HN 0.560 nan 8.380 nan 0.000 0.554 43 H N -1.776 116.749 119.070 -0.909 0.000 2.928 43 H HA 0.461 5.019 4.556 0.004 0.000 0.371 43 H C -0.906 174.053 175.328 -0.614 0.000 1.186 43 H CA -0.441 55.298 56.048 -0.515 0.000 1.134 43 H CB 0.744 30.276 29.762 -0.384 0.000 1.824 43 H HN 0.143 nan 8.280 nan 0.000 0.554 44 W N 1.801 123.053 121.300 -0.079 0.000 2.272 44 W HA 0.404 5.065 4.660 0.003 0.000 0.318 44 W C -0.826 175.511 176.519 -0.304 0.000 1.255 44 W CA 0.069 57.399 57.345 -0.024 0.000 1.200 44 W CB 0.459 29.941 29.460 0.037 0.000 1.170 44 W HN 0.391 nan 8.180 nan 0.000 0.549 45 Y N 3.044 123.504 120.300 0.267 0.000 2.524 45 Y HA 0.349 4.901 4.550 0.003 0.000 0.347 45 Y C -1.973 173.736 175.900 -0.318 0.000 1.005 45 Y CA -2.996 55.085 58.100 -0.032 0.000 1.025 45 Y CB 2.040 40.409 38.460 -0.152 0.000 1.275 45 Y HN 0.135 nan 8.280 nan 0.000 0.460 46 P HA 0.159 nan 4.420 nan 0.000 0.276 46 P C -0.473 176.158 177.300 -1.115 0.000 1.243 46 P CA 0.289 62.333 63.100 -1.761 0.000 0.768 46 P CB 1.868 31.648 31.700 -3.199 0.000 0.856 47 A N 4.982 127.413 122.820 -0.647 0.000 1.938 47 A HA 0.325 4.647 4.320 0.003 0.000 0.207 47 A C 0.790 178.399 177.584 0.041 0.000 1.292 47 A CA 0.916 52.857 52.037 -0.160 0.000 0.700 47 A CB -0.099 18.847 19.000 -0.090 0.000 0.947 47 A HN 0.530 nan 8.150 nan 0.000 0.476 48 L N -2.264 118.922 121.223 -0.063 0.000 2.568 48 L HA 0.481 4.823 4.340 0.003 0.000 0.257 48 L C -1.369 175.461 176.870 -0.067 0.000 1.024 48 L CA -0.862 53.989 54.840 0.018 0.000 0.854 48 L CB 2.033 44.105 42.059 0.020 0.000 1.460 48 L HN 0.294 nan 8.230 nan 0.000 0.409 49 F N -0.322 119.618 119.950 -0.017 0.000 2.371 49 F HA 0.178 4.707 4.527 0.003 0.000 0.329 49 F C 1.667 177.324 175.800 -0.239 0.000 1.107 49 F CA -0.073 57.825 58.000 -0.171 0.000 1.137 49 F CB 1.640 40.362 39.000 -0.463 0.000 1.214 49 F HN 0.525 nan 8.300 nan 0.000 0.536 50 T N 0.059 114.663 114.554 0.084 0.000 2.699 50 T HA -0.301 4.051 4.350 0.003 0.000 0.268 50 T C 1.715 176.450 174.700 0.058 0.000 1.036 50 T CA 2.286 64.423 62.100 0.061 0.000 1.147 50 T CB -0.644 68.281 68.868 0.096 0.000 0.862 50 T HN 0.709 nan 8.240 nan 0.000 0.446 51 H N 0.875 120.026 119.070 0.135 0.000 2.545 51 H HA 0.146 4.704 4.556 0.003 0.000 0.282 51 H C 1.627 177.013 175.328 0.097 0.000 1.020 51 H CA 1.046 57.145 56.048 0.086 0.000 1.243 51 H CB -0.451 29.333 29.762 0.038 0.000 1.377 51 H HN 0.410 nan 8.280 nan 0.000 0.581 52 E N -0.173 119.983 120.200 -0.074 0.000 2.489 52 E HA 0.148 4.500 4.350 0.003 0.000 0.193 52 E C -0.484 176.151 176.600 0.058 0.000 1.057 52 E CA -0.022 56.404 56.400 0.044 0.000 0.866 52 E CB 0.448 30.162 29.700 0.023 0.000 0.916 52 E HN 0.313 nan 8.360 nan 0.000 0.500 53 L N 1.511 122.767 121.223 0.054 0.000 2.529 53 L HA 0.224 4.566 4.340 0.003 0.000 0.258 53 L C -0.733 176.174 176.870 0.062 0.000 1.032 53 L CA -0.191 54.681 54.840 0.054 0.000 0.899 53 L CB 1.175 43.261 42.059 0.045 0.000 1.174 53 L HN -0.176 nan 8.230 nan 0.000 0.458 54 E N 1.067 121.306 120.200 0.064 0.000 2.359 54 E HA 0.213 4.565 4.350 0.003 0.000 0.255 54 E C -0.538 176.096 176.600 0.058 0.000 1.191 54 E CA -0.826 55.611 56.400 0.062 0.000 0.952 54 E CB 0.750 30.484 29.700 0.058 0.000 1.152 54 E HN 0.416 nan 8.360 nan 0.000 0.496 55 E N 1.101 121.334 120.200 0.055 0.000 2.558 55 E HA -0.150 4.202 4.350 0.003 0.000 0.255 55 E C -0.673 175.959 176.600 0.052 0.000 0.968 55 E CA 0.625 57.059 56.400 0.057 0.000 0.939 55 E CB -0.084 29.647 29.700 0.051 0.000 0.921 55 E HN 0.465 nan 8.360 nan 0.000 0.477 56 D N 1.630 122.065 120.400 0.060 0.000 2.946 56 D HA -0.232 4.410 4.640 0.003 0.000 0.202 56 D C -0.484 175.840 176.300 0.041 0.000 1.068 56 D CA 1.326 55.356 54.000 0.049 0.000 1.011 56 D CB -0.943 39.878 40.800 0.034 0.000 1.105 56 D HN 0.707 nan 8.370 nan 0.000 0.425 57 Q N 0.207 120.035 119.800 0.046 0.000 2.293 57 Q HA 0.455 4.797 4.340 0.003 0.000 0.251 57 Q C -0.714 175.313 176.000 0.044 0.000 0.930 57 Q CA -0.299 55.527 55.803 0.038 0.000 0.893 57 Q CB 1.275 30.037 28.738 0.040 0.000 1.215 57 Q HN 0.033 nan 8.270 nan 0.000 0.425 58 V N 3.369 123.302 119.914 0.031 0.000 2.604 58 V HA 0.389 4.511 4.120 0.003 0.000 0.305 58 V C -0.907 175.198 176.094 0.018 0.000 1.043 58 V CA -0.653 61.668 62.300 0.035 0.000 0.888 58 V CB 1.784 33.628 31.823 0.035 0.000 0.995 58 V HN 0.808 nan 8.190 nan 0.000 0.429 59 Q N 2.329 122.138 119.800 0.014 0.000 2.315 59 Q HA 0.702 5.044 4.340 0.003 0.000 0.273 59 Q C -0.467 175.508 176.000 -0.042 0.000 1.053 59 Q CA -0.132 55.661 55.803 -0.016 0.000 0.817 59 Q CB 2.241 30.971 28.738 -0.015 0.000 1.326 59 Q HN 0.926 nan 8.270 nan 0.000 0.423 60 G N 3.505 112.262 108.800 -0.071 0.000 2.371 60 G HA2 0.722 4.684 3.960 0.003 0.000 0.326 60 G HA3 0.722 4.684 3.960 0.003 0.000 0.326 60 G C -0.576 174.193 174.900 -0.218 0.000 1.127 60 G CA -0.469 44.571 45.100 -0.101 0.000 0.885 60 G HN 0.780 nan 8.290 nan 0.000 0.477 61 I N -1.887 118.518 120.570 -0.274 0.000 3.467 61 I HA 0.791 4.963 4.170 0.003 0.000 0.314 61 I C -1.318 174.610 176.117 -0.314 0.000 1.177 61 I CA -1.368 59.621 61.300 -0.518 0.000 0.943 61 I CB 2.469 40.044 38.000 -0.709 0.000 1.338 61 I HN 0.475 nan 8.210 nan 0.000 0.482 62 Q N 1.512 121.149 119.800 -0.271 0.000 2.268 62 Q HA 0.676 5.018 4.340 0.003 0.000 0.266 62 Q C -2.187 173.827 176.000 0.023 0.000 1.006 62 Q CA -0.531 55.224 55.803 -0.080 0.000 0.824 62 Q CB 2.742 31.470 28.738 -0.017 0.000 1.306 62 Q HN 0.712 nan 8.270 nan 0.000 0.424 63 I N 2.468 122.990 120.570 -0.079 0.000 2.569 63 I HA 0.303 4.475 4.170 0.003 0.000 0.290 63 I C -0.100 175.901 176.117 -0.193 0.000 1.088 63 I CA -0.953 60.245 61.300 -0.170 0.000 1.047 63 I CB 2.127 39.958 38.000 -0.281 0.000 1.237 63 I HN 0.903 nan 8.210 nan 0.000 0.421 64 C N 4.910 124.086 119.300 -0.207 0.000 4.274 64 C HA -0.161 4.301 4.460 0.003 0.000 0.297 64 C C 1.598 176.658 174.990 0.116 0.000 1.446 64 C CA 0.764 59.730 59.018 -0.087 0.000 2.016 64 C CB -2.491 25.157 27.740 -0.153 0.000 1.273 64 C HN 1.354 nan 8.230 nan 0.000 0.782 65 G N -1.859 107.068 108.800 0.211 0.000 2.184 65 G HA2 -0.219 3.743 3.960 0.003 0.000 0.264 65 G HA3 -0.219 3.743 3.960 0.003 0.000 0.264 65 G C -0.011 174.934 174.900 0.074 0.000 0.975 65 G CA 0.354 45.641 45.100 0.312 0.000 0.642 65 G HN 1.353 nan 8.290 nan 0.000 0.536 66 V N 2.244 122.149 119.914 -0.015 0.000 2.383 66 V HA 0.460 4.582 4.120 0.003 0.000 0.275 66 V C -1.812 174.218 176.094 -0.106 0.000 1.036 66 V CA -1.626 60.628 62.300 -0.077 0.000 0.889 66 V CB 1.615 33.347 31.823 -0.152 0.000 0.985 66 V HN 0.106 nan 8.190 nan 0.000 0.459 67 P HA 0.453 nan 4.420 nan 0.000 0.282 67 P C -0.738 176.499 177.300 -0.105 0.000 1.262 67 P CA 0.025 63.083 63.100 -0.071 0.000 0.773 67 P CB 0.601 32.285 31.700 -0.026 0.000 0.879 68 I N 2.665 123.152 120.570 -0.138 0.000 2.582 68 I HA 0.440 4.612 4.170 0.003 0.000 0.292 68 I C -0.555 175.521 176.117 -0.069 0.000 1.066 68 I CA -1.135 60.084 61.300 -0.134 0.000 1.053 68 I CB 2.604 40.440 38.000 -0.273 0.000 1.241 68 I HN 0.054 nan 8.210 nan 0.000 0.421 69 V N 7.279 127.195 119.914 0.004 0.000 2.555 69 V HA 0.635 4.757 4.120 0.003 0.000 0.302 69 V C -1.129 175.004 176.094 0.064 0.000 1.038 69 V CA -0.355 61.958 62.300 0.022 0.000 0.887 69 V CB 1.859 33.708 31.823 0.043 0.000 0.991 69 V HN 0.514 nan 8.190 nan 0.000 0.434 70 L N 6.560 127.817 121.223 0.056 0.000 2.354 70 L HA 0.772 5.114 4.340 0.003 0.000 0.269 70 L C -0.161 176.770 176.870 0.101 0.000 1.005 70 L CA -0.410 54.486 54.840 0.094 0.000 0.819 70 L CB 1.823 43.922 42.059 0.066 0.000 1.311 70 L HN 0.702 nan 8.230 nan 0.000 0.423 71 R N 1.329 121.920 120.500 0.151 0.000 2.626 71 R HA 0.538 4.880 4.340 0.003 0.000 0.274 71 R C -1.401 175.018 176.300 0.198 0.000 1.031 71 R CA -0.806 55.381 56.100 0.145 0.000 0.898 71 R CB 1.966 32.347 30.300 0.135 0.000 1.222 71 R HN 0.725 nan 8.270 nan 0.000 0.455 72 R N 3.538 124.127 120.500 0.149 0.000 2.338 72 R HA 0.489 4.831 4.340 0.003 0.000 0.317 72 R C -1.517 174.881 176.300 0.163 0.000 0.968 72 R CA -0.454 55.738 56.100 0.152 0.000 0.849 72 R CB 1.508 31.865 30.300 0.095 0.000 1.128 72 R HN 0.318 nan 8.270 nan 0.000 0.448 73 V N 5.408 125.458 119.914 0.227 0.000 2.525 73 V HA 0.219 4.341 4.120 0.003 0.000 0.299 73 V C -0.405 175.796 176.094 0.177 0.000 1.034 73 V CA -1.022 61.391 62.300 0.188 0.000 0.863 73 V CB 1.732 33.668 31.823 0.188 0.000 0.999 73 V HN 0.999 nan 8.190 nan 0.000 0.423 74 N N 3.896 122.664 118.700 0.114 0.000 2.727 74 N HA -0.225 4.517 4.740 0.003 0.000 0.249 74 N C 1.217 176.776 175.510 0.081 0.000 1.048 74 N CA 1.614 54.719 53.050 0.092 0.000 0.714 74 N CB -1.051 37.495 38.487 0.097 0.000 0.959 74 N HN 1.591 nan 8.380 nan 0.000 0.544 75 G N -1.017 107.827 108.800 0.074 0.000 2.267 75 G HA2 -0.388 3.574 3.960 0.003 0.000 0.257 75 G HA3 -0.388 3.574 3.960 0.003 0.000 0.257 75 G C 0.078 174.998 174.900 0.034 0.000 0.998 75 G CA 0.961 46.092 45.100 0.051 0.000 0.620 75 G HN 0.671 nan 8.290 nan 0.000 0.529 76 K N 0.630 121.056 120.400 0.043 0.000 2.130 76 K HA 0.615 4.937 4.320 0.003 0.000 0.268 76 K C -0.049 176.503 176.600 -0.079 0.000 0.983 76 K CA -0.623 55.625 56.287 -0.066 0.000 0.893 76 K CB 1.424 33.839 32.500 -0.141 0.000 1.066 76 K HN 0.026 nan 8.250 nan 0.000 0.450 77 V N 5.231 125.033 119.914 -0.186 0.000 2.439 77 V HA 0.413 4.535 4.120 0.003 0.000 0.282 77 V C -0.720 175.209 176.094 -0.275 0.000 1.039 77 V CA -0.500 61.746 62.300 -0.090 0.000 0.913 77 V CB 0.639 32.451 31.823 -0.019 0.000 0.983 77 V HN 0.592 nan 8.190 nan 0.000 0.460 78 F N 2.246 122.242 119.950 0.077 0.000 2.546 78 F HA 0.823 5.352 4.527 0.003 0.000 0.320 78 F C 0.291 176.150 175.800 0.098 0.000 1.076 78 F CA -0.672 57.381 58.000 0.088 0.000 0.928 78 F CB 2.085 41.132 39.000 0.079 0.000 1.189 78 F HN 0.530 nan 8.300 nan 0.000 0.465 79 A N 3.188 126.191 122.820 0.306 0.000 2.359 79 A HA 0.891 5.213 4.320 0.003 0.000 0.303 79 A C -1.646 176.128 177.584 0.317 0.000 1.066 79 A CA -0.456 51.741 52.037 0.266 0.000 0.730 79 A CB 0.971 20.118 19.000 0.246 0.000 1.211 79 A HN 0.617 nan 8.150 nan 0.000 0.439 80 L N 0.560 121.946 121.223 0.272 0.000 2.277 80 L HA 0.559 4.901 4.340 0.003 0.000 0.254 80 L C 0.285 177.328 176.870 0.289 0.000 1.044 80 L CA -0.615 54.357 54.840 0.219 0.000 0.842 80 L CB 1.523 43.624 42.059 0.071 0.000 1.422 80 L HN 0.741 nan 8.230 nan 0.000 0.422 81 K N 0.728 121.275 120.400 0.246 0.000 2.379 81 K HA 0.041 4.363 4.320 0.003 0.000 0.284 81 K C -0.495 176.121 176.600 0.026 0.000 1.044 81 K CA -0.203 56.210 56.287 0.210 0.000 0.974 81 K CB 0.425 33.014 32.500 0.149 0.000 0.962 81 K HN 0.494 nan 8.250 nan 0.000 0.474 82 D N 4.504 124.913 120.400 0.016 0.000 2.767 82 D HA -0.011 4.631 4.640 0.003 0.000 0.231 82 D C -1.009 175.288 176.300 -0.006 0.000 1.105 82 D CA 0.509 54.509 54.000 -0.000 0.000 1.024 82 D CB -0.133 40.665 40.800 -0.003 0.000 1.123 82 D HN 0.470 nan 8.370 nan 0.000 0.470 83 Q N 1.911 121.683 119.800 -0.046 0.000 2.371 83 Q HA 0.152 4.494 4.340 0.003 0.000 0.244 83 Q C -1.400 174.539 176.000 -0.102 0.000 0.882 83 Q CA -0.699 55.078 55.803 -0.044 0.000 0.866 83 Q CB 0.847 29.568 28.738 -0.028 0.000 1.399 83 Q HN 0.309 nan 8.270 nan 0.000 0.432 84 C N 5.137 124.400 119.300 -0.062 0.000 2.648 84 C HA 0.165 4.627 4.460 0.003 0.000 0.419 84 C C 1.809 176.802 174.990 0.004 0.000 1.352 84 C CA -0.290 58.720 59.018 -0.013 0.000 1.816 84 C CB -0.799 26.963 27.740 0.037 0.000 2.598 84 C HN 0.893 nan 8.230 nan 0.000 0.598 85 L N 4.524 125.816 121.223 0.116 0.000 2.551 85 L HA 0.080 4.422 4.340 0.003 0.000 0.228 85 L C 2.120 179.014 176.870 0.040 0.000 1.153 85 L CA 1.597 56.504 54.840 0.112 0.000 0.851 85 L CB -1.543 40.656 42.059 0.233 0.000 0.959 85 L HN 0.928 nan 8.230 nan 0.000 0.451 86 H N 1.457 120.331 119.070 -0.326 0.000 2.265 86 H HA 0.097 4.655 4.556 0.003 0.000 0.305 86 H C 0.808 175.930 175.328 -0.344 0.000 1.054 86 H CA 1.413 57.075 56.048 -0.644 0.000 1.296 86 H CB 0.361 29.234 29.762 -1.482 0.000 1.395 86 H HN 0.306 nan 8.280 nan 0.000 0.502 87 R N -0.482 119.739 120.500 -0.465 0.000 2.659 87 R HA 0.152 4.494 4.340 0.003 0.000 0.418 87 R C 0.400 176.601 176.300 -0.165 0.000 1.076 87 R CA 0.382 56.241 56.100 -0.402 0.000 1.093 87 R CB 1.317 31.268 30.300 -0.581 0.000 1.400 87 R HN 0.662 nan 8.270 nan 0.000 0.583 88 G N 1.623 110.358 108.800 -0.110 0.000 2.258 88 G HA2 -0.304 3.658 3.960 0.003 0.000 0.274 88 G HA3 -0.304 3.658 3.960 0.003 0.000 0.274 88 G C 0.418 175.317 174.900 -0.001 0.000 1.021 88 G CA 0.674 45.747 45.100 -0.045 0.000 0.798 88 G HN 0.306 nan 8.290 nan 0.000 0.507 89 V N -3.290 116.626 119.914 0.003 0.000 3.083 89 V HA 0.701 4.823 4.120 0.003 0.000 0.306 89 V C 0.877 177.026 176.094 0.092 0.000 1.077 89 V CA -1.231 61.109 62.300 0.067 0.000 1.073 89 V CB 0.972 32.800 31.823 0.007 0.000 1.081 89 V HN 0.340 nan 8.190 nan 0.000 0.474 90 R N 1.871 122.485 120.500 0.191 0.000 2.298 90 R HA 0.411 4.753 4.340 0.003 0.000 0.310 90 R C 0.973 177.466 176.300 0.321 0.000 1.068 90 R CA -0.369 55.840 56.100 0.181 0.000 0.957 90 R CB 0.986 31.371 30.300 0.143 0.000 1.003 90 R HN 0.759 nan 8.270 nan 0.000 0.454 91 L N 1.606 122.959 121.223 0.217 0.000 2.201 91 L HA -0.182 4.160 4.340 0.003 0.000 0.212 91 L C 2.215 179.275 176.870 0.317 0.000 1.105 91 L CA 1.366 56.378 54.840 0.287 0.000 0.775 91 L CB -0.322 41.833 42.059 0.159 0.000 0.913 91 L HN 0.690 nan 8.230 nan 0.000 0.440 92 S N -1.249 114.563 115.700 0.186 0.000 2.522 92 S HA -0.092 4.380 4.470 0.003 0.000 0.227 92 S C 1.573 176.194 174.600 0.035 0.000 0.986 92 S CA 0.359 58.616 58.200 0.094 0.000 0.929 92 S CB -0.173 63.047 63.200 0.035 0.000 0.769 92 S HN 0.457 nan 8.310 nan 0.000 0.529 93 E N 1.079 121.313 120.200 0.057 0.000 2.204 93 E HA 0.060 4.412 4.350 0.003 0.000 0.194 93 E C 0.654 177.029 176.600 -0.375 0.000 0.989 93 E CA 0.687 57.005 56.400 -0.137 0.000 0.824 93 E CB 0.095 29.727 29.700 -0.114 0.000 0.756 93 E HN 0.365 nan 8.360 nan 0.000 0.477 94 K N 0.808 120.912 120.400 -0.493 0.000 2.895 94 K HA 0.212 4.534 4.320 0.003 0.000 0.191 94 K C -2.870 173.643 176.600 -0.144 0.000 1.117 94 K CA -1.949 54.029 56.287 -0.514 0.000 0.988 94 K CB 1.513 33.395 32.500 -1.030 0.000 1.181 94 K HN -0.168 nan 8.250 nan 0.000 0.598 95 P HA -0.100 nan 4.420 nan 0.000 0.255 95 P C -1.080 176.218 177.300 -0.004 0.000 1.151 95 P CA 0.842 63.950 63.100 0.012 0.000 0.767 95 P CB 0.389 32.080 31.700 -0.016 0.000 0.736 96 T N 3.854 118.423 114.554 0.024 0.000 3.078 96 T HA 0.349 4.701 4.350 0.003 0.000 0.328 96 T C -0.868 173.704 174.700 -0.212 0.000 0.987 96 T CA -0.216 61.818 62.100 -0.111 0.000 1.049 96 T CB 0.195 69.074 68.868 0.018 0.000 1.011 96 T HN 0.275 nan 8.240 nan 0.000 0.463 97 C N 2.693 121.801 119.300 -0.320 0.000 2.396 97 C HA 0.516 4.978 4.460 0.003 0.000 0.321 97 C C 0.912 175.694 174.990 -0.348 0.000 1.233 97 C CA -0.821 58.059 59.018 -0.231 0.000 1.440 97 C CB -0.205 27.494 27.740 -0.068 0.000 2.110 97 C HN 0.971 nan 8.230 nan 0.000 0.473 98 F N 1.234 121.209 119.950 0.042 0.000 2.714 98 F HA 0.151 4.680 4.527 0.003 0.000 0.294 98 F C 1.671 177.481 175.800 0.017 0.000 1.120 98 F CA 0.323 58.340 58.000 0.028 0.000 1.398 98 F CB 0.188 39.201 39.000 0.022 0.000 1.120 98 F HN 0.677 nan 8.300 nan 0.000 0.589 99 T N -4.009 110.639 114.554 0.156 0.000 2.841 99 T HA 0.311 4.663 4.350 0.003 0.000 0.296 99 T C 0.620 175.345 174.700 0.042 0.000 1.166 99 T CA -0.915 61.239 62.100 0.089 0.000 1.007 99 T CB 2.132 71.045 68.868 0.075 0.000 1.253 99 T HN -0.300 nan 8.240 nan 0.000 0.511 100 K N 0.822 121.238 120.400 0.026 0.000 2.283 100 K HA 0.007 4.329 4.320 0.003 0.000 0.202 100 K C 1.952 178.528 176.600 -0.040 0.000 1.048 100 K CA 1.409 57.702 56.287 0.010 0.000 0.948 100 K CB -0.288 32.227 32.500 0.024 0.000 0.742 100 K HN 0.787 nan 8.250 nan 0.000 0.458 101 S N -0.398 115.273 115.700 -0.048 0.000 2.572 101 S HA 0.052 4.524 4.470 0.003 0.000 0.228 101 S C 0.660 175.194 174.600 -0.110 0.000 0.963 101 S CA -0.326 57.805 58.200 -0.115 0.000 0.939 101 S CB -0.074 63.083 63.200 -0.071 0.000 0.804 101 S HN 0.255 nan 8.310 nan 0.000 0.480 102 T N -1.162 113.364 114.554 -0.046 0.000 2.778 102 T HA 0.756 5.108 4.350 0.003 0.000 0.293 102 T C -1.108 173.624 174.700 0.053 0.000 1.144 102 T CA -0.903 61.205 62.100 0.013 0.000 1.010 102 T CB 1.565 70.467 68.868 0.057 0.000 1.325 102 T HN 0.370 nan 8.240 nan 0.000 0.515 103 I N 0.661 121.309 120.570 0.130 0.000 2.649 103 I HA 0.566 4.738 4.170 0.003 0.000 0.289 103 I C -1.289 174.990 176.117 0.271 0.000 1.222 103 I CA -0.350 61.047 61.300 0.162 0.000 1.046 103 I CB 2.003 40.095 38.000 0.153 0.000 1.272 103 I HN 0.853 nan 8.210 nan 0.000 0.425 104 S N 5.471 121.319 115.700 0.246 0.000 2.638 104 S HA 0.407 4.879 4.470 0.003 0.000 0.298 104 S C -0.839 173.947 174.600 0.310 0.000 1.111 104 S CA -0.547 57.837 58.200 0.305 0.000 1.027 104 S CB 1.768 65.203 63.200 0.393 0.000 1.064 104 S HN 0.725 nan 8.310 nan 0.000 0.525 105 C N 4.681 124.164 119.300 0.305 0.000 2.394 105 C HA 0.344 4.806 4.460 0.003 0.000 0.362 105 C C 1.798 176.835 174.990 0.079 0.000 1.268 105 C CA -0.857 58.242 59.018 0.135 0.000 1.828 105 C CB -1.185 26.628 27.740 0.122 0.000 2.442 105 C HN 1.041 nan 8.230 nan 0.000 0.549 106 W N 4.189 125.595 121.300 0.177 0.000 2.721 106 W HA -0.077 4.585 4.660 0.003 0.000 0.245 106 W C 1.308 177.915 176.519 0.147 0.000 1.276 106 W CA 0.296 57.719 57.345 0.130 0.000 1.342 106 W CB -1.232 28.255 29.460 0.045 0.000 1.135 106 W HN 0.915 nan 8.180 nan 0.000 0.654 107 Y N 1.196 121.171 120.300 -0.543 0.000 2.186 107 Y HA -0.128 4.424 4.550 0.003 0.000 0.286 107 Y C 1.698 177.304 175.900 -0.490 0.000 1.109 107 Y CA 1.766 59.502 58.100 -0.607 0.000 1.099 107 Y CB -0.276 37.592 38.460 -0.986 0.000 1.030 107 Y HN -0.092 nan 8.280 nan 0.000 0.495 108 H N -1.388 117.727 119.070 0.076 0.000 2.784 108 H HA 0.289 4.847 4.556 0.003 0.000 0.273 108 H C 1.005 176.410 175.328 0.128 0.000 1.112 108 H CA 0.458 56.537 56.048 0.052 0.000 1.162 108 H CB 1.079 30.802 29.762 -0.065 0.000 1.586 108 H HN 0.542 nan 8.280 nan 0.000 0.548 109 G N 0.453 109.393 108.800 0.234 0.000 2.159 109 G HA2 -0.309 3.653 3.960 0.003 0.000 0.256 109 G HA3 -0.309 3.653 3.960 0.003 0.000 0.256 109 G C -0.136 174.880 174.900 0.193 0.000 0.977 109 G CA -0.398 44.828 45.100 0.211 0.000 0.652 109 G HN 0.190 nan 8.290 nan 0.000 0.531 110 F N 2.053 121.964 119.950 -0.064 0.000 2.608 110 F HA 0.425 4.954 4.527 0.003 0.000 0.380 110 F C 1.228 176.811 175.800 -0.362 0.000 1.083 110 F CA 0.694 58.544 58.000 -0.249 0.000 1.266 110 F CB 0.809 39.710 39.000 -0.165 0.000 1.076 110 F HN -0.026 nan 8.300 nan 0.000 0.574 111 T N 5.523 119.793 114.554 -0.473 0.000 2.824 111 T HA 0.608 4.960 4.350 0.003 0.000 0.282 111 T C -0.862 173.475 174.700 -0.604 0.000 0.993 111 T CA -0.427 61.471 62.100 -0.338 0.000 0.967 111 T CB 0.573 69.375 68.868 -0.111 0.000 0.960 111 T HN 0.121 nan 8.240 nan 0.000 0.441 112 F N 1.067 121.058 119.950 0.070 0.000 2.522 112 F HA 0.459 4.989 4.527 0.004 0.000 0.324 112 F C 0.465 176.269 175.800 0.008 0.000 1.077 112 F CA -1.535 56.490 58.000 0.041 0.000 0.944 112 F CB 1.054 40.090 39.000 0.061 0.000 1.175 112 F HN 0.425 nan 8.300 nan 0.000 0.468 113 D N 1.831 122.322 120.400 0.152 0.000 2.348 113 D HA 0.207 4.849 4.640 0.003 0.000 0.253 113 D C 0.999 177.310 176.300 0.018 0.000 1.161 113 D CA 0.070 54.097 54.000 0.045 0.000 0.876 113 D CB 0.878 41.691 40.800 0.022 0.000 1.160 113 D HN 0.542 nan 8.370 nan 0.000 0.459 114 L N 2.824 123.980 121.223 -0.111 0.000 2.079 114 L HA -0.145 4.197 4.340 0.003 0.000 0.210 114 L C 2.106 178.888 176.870 -0.147 0.000 1.081 114 L CA 1.198 55.893 54.840 -0.241 0.000 0.752 114 L CB -0.355 41.279 42.059 -0.708 0.000 0.896 114 L HN 0.561 nan 8.230 nan 0.000 0.433 115 E N 0.019 120.143 120.200 -0.128 0.000 2.046 115 E HA -0.172 4.180 4.350 0.003 0.000 0.190 115 E C 2.002 178.664 176.600 0.103 0.000 0.982 115 E CA 1.965 58.423 56.400 0.097 0.000 0.800 115 E CB 0.067 29.815 29.700 0.080 0.000 0.756 115 E HN 0.471 nan 8.360 nan 0.000 0.449 116 T N -4.682 109.906 114.554 0.057 0.000 2.990 116 T HA 0.328 4.680 4.350 0.003 0.000 0.250 116 T C 1.555 176.287 174.700 0.054 0.000 1.041 116 T CA 0.476 62.607 62.100 0.052 0.000 1.010 116 T CB 0.496 69.388 68.868 0.040 0.000 1.003 116 T HN 0.343 nan 8.240 nan 0.000 0.499 117 G N 1.826 110.673 108.800 0.077 0.000 2.184 117 G HA2 -0.300 3.662 3.960 0.003 0.000 0.264 117 G HA3 -0.300 3.662 3.960 0.003 0.000 0.264 117 G C 0.006 175.028 174.900 0.203 0.000 0.975 117 G CA 0.409 45.578 45.100 0.114 0.000 0.642 117 G HN 0.859 nan 8.290 nan 0.000 0.536 118 K N 0.113 120.598 120.400 0.142 0.000 2.414 118 K HA 0.379 4.701 4.320 0.003 0.000 0.272 118 K C 0.512 177.193 176.600 0.135 0.000 0.993 118 K CA -0.734 55.627 56.287 0.125 0.000 0.964 118 K CB 0.259 32.789 32.500 0.050 0.000 0.925 118 K HN 0.271 nan 8.250 nan 0.000 0.487 119 L N 6.999 128.269 121.223 0.078 0.000 2.454 119 L HA 0.044 4.386 4.340 0.003 0.000 0.284 119 L C 0.658 177.421 176.870 -0.179 0.000 1.139 119 L CA 0.219 54.967 54.840 -0.153 0.000 0.911 119 L CB 0.675 42.645 42.059 -0.147 0.000 1.262 119 L HN 0.600 nan 8.230 nan 0.000 0.453 120 V N 1.617 121.419 119.914 -0.187 0.000 2.951 120 V HA 0.272 4.394 4.120 0.003 0.000 0.255 120 V C 0.881 176.865 176.094 -0.184 0.000 1.088 120 V CA 1.209 63.423 62.300 -0.143 0.000 1.109 120 V CB -0.525 31.244 31.823 -0.091 0.000 0.724 120 V HN 0.889 nan 8.190 nan 0.000 0.471 121 T N -1.014 113.379 114.554 -0.269 0.000 2.652 121 T HA 0.528 4.880 4.350 0.003 0.000 0.303 121 T C -2.123 172.350 174.700 -0.379 0.000 1.738 121 T CA -0.390 61.542 62.100 -0.280 0.000 0.969 121 T CB 1.261 70.012 68.868 -0.195 0.000 1.778 121 T HN 0.218 nan 8.240 nan 0.000 0.494 122 I N 2.854 123.217 120.570 -0.345 0.000 2.468 122 I HA 0.315 4.487 4.170 0.003 0.000 0.284 122 I C 1.629 177.624 176.117 -0.203 0.000 1.038 122 I CA -0.886 60.206 61.300 -0.345 0.000 1.083 122 I CB 1.960 39.675 38.000 -0.474 0.000 1.223 122 I HN 0.540 nan 8.210 nan 0.000 0.443 123 V N 4.602 124.427 119.914 -0.148 0.000 2.233 123 V HA -0.389 3.733 4.120 0.003 0.000 0.256 123 V C 1.941 177.955 176.094 -0.133 0.000 1.069 123 V CA 2.749 64.952 62.300 -0.162 0.000 1.054 123 V CB -0.643 31.096 31.823 -0.141 0.000 0.664 123 V HN 0.930 nan 8.190 nan 0.000 0.453 124 A N -0.584 122.187 122.820 -0.083 0.000 2.577 124 A HA 0.343 4.665 4.320 0.003 0.000 0.280 124 A C 0.781 178.322 177.584 -0.071 0.000 1.331 124 A CA 0.452 52.450 52.037 -0.064 0.000 0.935 124 A CB -0.433 18.555 19.000 -0.021 0.000 1.082 124 A HN 0.567 nan 8.150 nan 0.000 0.525 125 N N -0.166 118.469 118.700 -0.108 0.000 2.658 125 N HA 0.109 4.851 4.740 0.003 0.000 0.238 125 N C -2.336 173.080 175.510 -0.156 0.000 1.495 125 N CA -0.835 52.143 53.050 -0.119 0.000 0.883 125 N CB 0.798 39.209 38.487 -0.125 0.000 1.463 125 N HN 0.036 nan 8.380 nan 0.000 0.531 126 P HA -0.073 nan 4.420 nan 0.000 0.223 126 P C 0.070 177.293 177.300 -0.130 0.000 1.144 126 P CA 1.210 64.225 63.100 -0.142 0.000 0.783 126 P CB 0.495 32.125 31.700 -0.117 0.000 0.771 127 E N -0.647 119.484 120.200 -0.114 0.000 2.501 127 E HA 0.058 4.410 4.350 0.003 0.000 0.201 127 E C 0.425 176.964 176.600 -0.102 0.000 1.016 127 E CA -0.273 56.069 56.400 -0.097 0.000 0.920 127 E CB 0.097 29.753 29.700 -0.073 0.000 1.023 127 E HN 0.362 nan 8.360 nan 0.000 0.474 128 D N 2.435 122.757 120.400 -0.130 0.000 2.472 128 D HA -0.074 4.568 4.640 0.003 0.000 0.237 128 D C 1.206 177.437 176.300 -0.116 0.000 1.141 128 D CA 0.361 54.285 54.000 -0.127 0.000 0.875 128 D CB 1.038 41.732 40.800 -0.178 0.000 1.192 128 D HN 0.085 nan 8.370 nan 0.000 0.450 129 K N 2.914 123.264 120.400 -0.083 0.000 2.360 129 K HA -0.168 4.154 4.320 0.003 0.000 0.201 129 K C 1.860 178.418 176.600 -0.069 0.000 1.046 129 K CA 0.640 56.888 56.287 -0.066 0.000 0.945 129 K CB -0.024 32.450 32.500 -0.044 0.000 0.750 129 K HN 0.274 nan 8.250 nan 0.000 0.464 130 L N 1.682 122.853 121.223 -0.086 0.000 2.217 130 L HA 0.170 4.512 4.340 0.003 0.000 0.211 130 L C 0.592 177.396 176.870 -0.111 0.000 1.107 130 L CA 0.762 55.557 54.840 -0.075 0.000 0.783 130 L CB -0.068 41.954 42.059 -0.062 0.000 0.919 130 L HN 0.169 nan 8.230 nan 0.000 0.442 131 I N 0.696 121.163 120.570 -0.171 0.000 2.826 131 I HA 0.043 4.215 4.170 0.003 0.000 0.295 131 I C 1.641 177.689 176.117 -0.114 0.000 1.213 131 I CA 0.995 62.183 61.300 -0.188 0.000 1.436 131 I CB -0.319 37.557 38.000 -0.205 0.000 1.348 131 I HN 0.494 nan 8.210 nan 0.000 0.570 132 G N 3.953 112.695 108.800 -0.097 0.000 2.212 132 G HA2 -0.352 3.610 3.960 0.003 0.000 0.266 132 G HA3 -0.352 3.610 3.960 0.003 0.000 0.266 132 G C 0.867 175.751 174.900 -0.027 0.000 0.978 132 G CA 0.744 45.811 45.100 -0.055 0.000 0.632 132 G HN 0.772 nan 8.290 nan 0.000 0.537 133 T N -3.126 111.413 114.554 -0.024 0.000 3.107 133 T HA 0.506 4.858 4.350 0.003 0.000 0.249 133 T C 0.728 175.441 174.700 0.021 0.000 1.096 133 T CA 1.630 63.728 62.100 -0.004 0.000 1.012 133 T CB 0.816 69.681 68.868 -0.006 0.000 0.977 133 T HN 1.243 nan 8.240 nan 0.000 0.527 134 T N -1.393 113.183 114.554 0.038 0.000 2.661 134 T HA 0.628 4.981 4.350 0.003 0.000 0.305 134 T C -1.286 173.486 174.700 0.120 0.000 1.441 134 T CA 0.130 62.276 62.100 0.075 0.000 0.999 134 T CB 1.208 70.135 68.868 0.098 0.000 1.650 134 T HN 0.743 nan 8.240 nan 0.000 0.489 135 G N -0.138 108.760 108.800 0.163 0.000 2.430 135 G HA2 0.551 4.513 3.960 0.003 0.000 0.300 135 G HA3 0.551 4.513 3.960 0.003 0.000 0.300 135 G C -1.015 173.977 174.900 0.154 0.000 1.330 135 G CA 0.120 45.371 45.100 0.252 0.000 0.813 135 G HN 1.508 nan 8.290 nan 0.000 0.487 136 V N -1.956 117.999 119.914 0.069 0.000 2.834 136 V HA 0.830 4.952 4.120 0.003 0.000 0.313 136 V C 0.551 176.597 176.094 -0.079 0.000 1.060 136 V CA -0.586 61.661 62.300 -0.089 0.000 0.989 136 V CB 1.200 32.825 31.823 -0.329 0.000 1.041 136 V HN 0.881 nan 8.190 nan 0.000 0.459 137 T N 3.208 117.696 114.554 -0.111 0.000 2.930 137 T HA 0.392 4.744 4.350 0.003 0.000 0.306 137 T C 0.473 174.933 174.700 -0.400 0.000 1.045 137 T CA 0.551 62.506 62.100 -0.241 0.000 1.134 137 T CB 0.351 69.051 68.868 -0.279 0.000 0.961 137 T HN 1.228 nan 8.240 nan 0.000 0.545 138 T N 0.415 114.706 114.554 -0.438 0.000 2.925 138 T HA 0.646 4.998 4.350 0.003 0.000 0.285 138 T C -1.204 173.129 174.700 -0.612 0.000 1.021 138 T CA -0.851 61.046 62.100 -0.339 0.000 1.042 138 T CB 0.740 69.564 68.868 -0.072 0.000 1.037 138 T HN 0.476 nan 8.240 nan 0.000 0.481 139 Y N 0.804 121.148 120.300 0.074 0.000 2.361 139 Y HA 0.484 5.036 4.550 0.003 0.000 0.337 139 Y C -2.494 173.452 175.900 0.076 0.000 0.965 139 Y CA -2.653 55.481 58.100 0.056 0.000 1.091 139 Y CB 1.732 40.201 38.460 0.015 0.000 1.182 139 Y HN 0.508 nan 8.280 nan 0.000 0.450 140 P HA 0.054 nan 4.420 nan 0.000 0.266 140 P C -0.930 176.530 177.300 0.266 0.000 1.195 140 P CA 0.077 63.270 63.100 0.155 0.000 0.768 140 P CB 0.717 32.439 31.700 0.037 0.000 0.838 141 V N 3.664 123.768 119.914 0.317 0.000 2.656 141 V HA 0.356 4.478 4.120 0.003 0.000 0.307 141 V C -0.449 175.869 176.094 0.372 0.000 1.051 141 V CA -0.322 62.194 62.300 0.360 0.000 0.893 141 V CB 1.835 33.742 31.823 0.141 0.000 0.999 141 V HN 0.597 nan 8.190 nan 0.000 0.426 142 H N 3.592 122.835 119.070 0.288 0.000 3.092 142 H HA 0.422 4.980 4.556 0.004 0.000 0.308 142 H C -0.762 174.616 175.328 0.082 0.000 1.047 142 H CA -0.371 55.702 56.048 0.041 0.000 1.466 142 H CB 1.383 30.944 29.762 -0.335 0.000 1.597 142 H HN 0.816 nan 8.280 nan 0.000 0.512 143 E N 3.968 124.317 120.200 0.247 0.000 2.216 143 E HA 0.531 4.883 4.350 0.003 0.000 0.279 143 E C -1.331 175.405 176.600 0.227 0.000 0.997 143 E CA -0.790 55.728 56.400 0.198 0.000 0.817 143 E CB 1.497 31.244 29.700 0.079 0.000 1.096 143 E HN 0.294 nan 8.360 nan 0.000 0.393 144 V N 5.325 125.362 119.914 0.205 0.000 2.882 144 V HA 0.190 4.312 4.120 0.003 0.000 0.295 144 V C -1.317 174.856 176.094 0.130 0.000 1.273 144 V CA -0.685 61.710 62.300 0.159 0.000 0.949 144 V CB 1.766 33.682 31.823 0.155 0.000 1.071 144 V HN 0.973 nan 8.190 nan 0.000 0.432 145 N N 4.599 123.358 118.700 0.099 0.000 2.707 145 N HA -0.204 4.538 4.740 0.003 0.000 0.253 145 N C 1.070 176.647 175.510 0.110 0.000 0.998 145 N CA 2.067 55.173 53.050 0.093 0.000 0.751 145 N CB -1.042 37.499 38.487 0.091 0.000 0.920 145 N HN 2.025 nan 8.380 nan 0.000 0.539 146 G N -1.751 107.116 108.800 0.112 0.000 2.175 146 G HA2 -0.312 3.650 3.960 0.003 0.000 0.244 146 G HA3 -0.312 3.650 3.960 0.003 0.000 0.244 146 G C 0.016 175.027 174.900 0.186 0.000 0.982 146 G CA 0.522 45.709 45.100 0.145 0.000 0.641 146 G HN 0.414 nan 8.290 nan 0.000 0.527 147 M N 0.427 120.085 119.600 0.097 0.000 2.393 147 M HA 0.578 5.061 4.480 0.003 0.000 0.316 147 M C -0.323 175.866 176.300 -0.185 0.000 1.087 147 M CA -0.680 54.554 55.300 -0.110 0.000 0.937 147 M CB 2.320 34.730 32.600 -0.317 0.000 1.668 147 M HN 0.027 nan 8.290 nan 0.000 0.438 148 I N 3.339 123.728 120.570 -0.303 0.000 2.306 148 I HA 0.325 4.497 4.170 0.003 0.000 0.288 148 I C -1.047 174.864 176.117 -0.344 0.000 1.036 148 I CA -0.256 60.939 61.300 -0.174 0.000 1.221 148 I CB 0.400 38.351 38.000 -0.083 0.000 1.385 148 I HN 0.493 nan 8.210 nan 0.000 0.472 149 F N 5.575 125.483 119.950 -0.069 0.000 2.397 149 F HA 0.556 5.085 4.527 0.003 0.000 0.331 149 F C 0.205 176.171 175.800 0.277 0.000 1.090 149 F CA -0.631 57.362 58.000 -0.011 0.000 1.065 149 F CB 1.588 40.549 39.000 -0.065 0.000 1.184 149 F HN 0.002 nan 8.300 nan 0.000 0.499 150 V N 3.182 123.367 119.914 0.452 0.000 2.709 150 V HA 0.249 4.371 4.120 0.003 0.000 0.308 150 V C -1.040 175.148 176.094 0.157 0.000 1.062 150 V CA -0.958 61.533 62.300 0.319 0.000 0.901 150 V CB 1.976 33.863 31.823 0.106 0.000 1.003 150 V HN 0.520 nan 8.190 nan 0.000 0.425 151 F N 5.255 124.939 119.950 -0.444 0.000 2.423 151 F HA 0.476 5.005 4.527 0.003 0.000 0.356 151 F C 0.184 175.821 175.800 -0.272 0.000 1.170 151 F CA -0.422 57.070 58.000 -0.847 0.000 1.163 151 F CB 0.731 38.827 39.000 -1.508 0.000 1.318 151 F HN 0.283 nan 8.300 nan 0.000 0.569 152 V N 7.753 127.378 119.914 -0.481 0.000 2.415 152 V HA 0.290 4.412 4.120 0.003 0.000 0.267 152 V C 0.093 175.890 176.094 -0.494 0.000 1.042 152 V CA -0.160 61.939 62.300 -0.334 0.000 1.000 152 V CB -0.077 31.620 31.823 -0.210 0.000 1.015 152 V HN 0.752 nan 8.190 nan 0.000 0.478 153 R N 3.143 123.538 120.500 -0.174 0.000 2.912 153 R HA 0.714 5.056 4.340 0.003 0.000 0.262 153 R C -0.676 175.648 176.300 0.040 0.000 1.057 153 R CA -1.039 54.918 56.100 -0.237 0.000 0.981 153 R CB 1.877 32.070 30.300 -0.178 0.000 1.201 153 R HN 0.522 nan 8.270 nan 0.000 0.484 154 E N 0.548 120.769 120.200 0.034 0.000 2.392 154 E HA -0.007 4.345 4.350 0.003 0.000 0.259 154 E C -0.113 176.557 176.600 0.118 0.000 1.108 154 E CA -0.487 55.968 56.400 0.091 0.000 0.916 154 E CB 0.593 30.358 29.700 0.108 0.000 0.989 154 E HN 0.532 nan 8.360 nan 0.000 0.432 155 D N 1.527 121.975 120.400 0.080 0.000 2.190 155 D HA -0.176 4.466 4.640 0.003 0.000 0.200 155 D C 0.992 177.325 176.300 0.056 0.000 0.992 155 D CA 1.438 55.466 54.000 0.045 0.000 0.854 155 D CB -0.171 40.647 40.800 0.030 0.000 0.936 155 D HN 0.493 nan 8.370 nan 0.000 0.462 156 D N -0.979 119.471 120.400 0.084 0.000 2.368 156 D HA -0.061 4.581 4.640 0.003 0.000 0.218 156 D C 0.029 176.391 176.300 0.103 0.000 1.112 156 D CA -0.623 53.419 54.000 0.071 0.000 0.834 156 D CB -1.012 39.814 40.800 0.044 0.000 0.953 156 D HN 0.051 nan 8.370 nan 0.000 0.505 157 F N 2.255 122.220 119.950 0.025 0.000 2.506 157 F HA 0.314 4.843 4.527 0.003 0.000 0.371 157 F C -2.050 173.772 175.800 0.037 0.000 1.078 157 F CA -2.351 55.680 58.000 0.051 0.000 1.195 157 F CB 0.539 39.600 39.000 0.103 0.000 1.099 157 F HN -0.219 nan 8.300 nan 0.000 0.548 158 P HA 0.014 nan 4.420 nan 0.000 0.266 158 P C -0.009 177.225 177.300 -0.109 0.000 1.195 158 P CA 0.101 63.072 63.100 -0.215 0.000 0.768 158 P CB 0.703 32.229 31.700 -0.290 0.000 0.838 159 D N 1.782 122.167 120.400 -0.025 0.000 2.144 159 D HA -0.174 4.468 4.640 0.003 0.000 0.199 159 D C 1.587 177.871 176.300 -0.026 0.000 0.984 159 D CA 1.252 55.257 54.000 0.009 0.000 0.834 159 D CB -0.210 40.594 40.800 0.006 0.000 0.955 159 D HN 0.584 nan 8.370 nan 0.000 0.465 160 E N 0.450 120.613 120.200 -0.060 0.000 2.478 160 E HA -0.138 4.214 4.350 0.003 0.000 0.198 160 E C 0.331 176.883 176.600 -0.081 0.000 1.046 160 E CA 0.750 57.113 56.400 -0.062 0.000 0.870 160 E CB -0.040 29.625 29.700 -0.059 0.000 0.818 160 E HN 0.192 nan 8.360 nan 0.000 0.527 161 D N 0.881 121.198 120.400 -0.138 0.000 2.360 161 D HA 0.078 4.720 4.640 0.003 0.000 0.210 161 D C 0.050 176.397 176.300 0.079 0.000 1.047 161 D CA -0.011 53.902 54.000 -0.145 0.000 0.854 161 D CB 0.596 41.074 40.800 -0.537 0.000 0.936 161 D HN -0.045 nan 8.370 nan 0.000 0.514 162 V N 4.453 124.397 119.914 0.049 0.000 2.485 162 V HA 0.094 4.216 4.120 0.003 0.000 0.287 162 V C -1.580 174.405 176.094 -0.181 0.000 1.022 162 V CA -0.744 61.417 62.300 -0.231 0.000 1.067 162 V CB 0.383 31.980 31.823 -0.377 0.000 0.967 162 V HN 0.085 nan 8.190 nan 0.000 0.479 163 P HA 0.404 nan 4.420 nan 0.000 0.278 163 P C -2.763 174.529 177.300 -0.014 0.000 1.258 163 P CA -2.054 60.997 63.100 -0.083 0.000 0.811 163 P CB 0.745 32.467 31.700 0.037 0.000 1.063 164 P HA 0.011 nan 4.420 nan 0.000 0.271 164 P C 1.107 178.167 177.300 -0.400 0.000 1.218 164 P CA -0.358 62.570 63.100 -0.288 0.000 0.780 164 P CB 0.700 32.174 31.700 -0.377 0.000 0.901 165 L N 3.979 124.704 121.223 -0.830 0.000 2.051 165 L HA -0.258 4.084 4.340 0.003 0.000 0.214 165 L C 2.394 178.847 176.870 -0.694 0.000 1.076 165 L CA 2.678 56.690 54.840 -1.381 0.000 0.758 165 L CB -1.681 39.373 42.059 -1.676 0.000 0.890 165 L HN 0.503 nan 8.230 nan 0.000 0.433 166 A N -1.539 120.996 122.820 -0.475 0.000 1.986 166 A HA -0.292 4.031 4.320 0.003 0.000 0.220 166 A C 2.140 179.684 177.584 -0.067 0.000 1.171 166 A CA 1.978 53.860 52.037 -0.259 0.000 0.640 166 A CB -1.196 17.713 19.000 -0.151 0.000 0.811 166 A HN 0.794 nan 8.150 nan 0.000 0.451 167 H N -1.406 117.570 119.070 -0.157 0.000 2.491 167 H HA -0.075 4.483 4.556 0.004 0.000 0.290 167 H C 0.359 175.656 175.328 -0.051 0.000 1.050 167 H CA 0.821 56.825 56.048 -0.073 0.000 1.309 167 H CB 0.212 29.977 29.762 0.006 0.000 1.392 167 H HN 0.407 nan 8.280 nan 0.000 0.554 168 D N 0.259 120.703 120.400 0.074 0.000 2.501 168 D HA 0.218 4.860 4.640 0.003 0.000 0.226 168 D C -0.279 175.978 176.300 -0.073 0.000 1.198 168 D CA 0.144 54.190 54.000 0.077 0.000 0.830 168 D CB 0.574 41.533 40.800 0.265 0.000 1.014 168 D HN 0.202 nan 8.370 nan 0.000 0.496 169 L N 0.277 121.386 121.223 -0.190 0.000 2.341 169 L HA 0.478 4.820 4.340 0.003 0.000 0.267 169 L C -2.270 174.403 176.870 -0.328 0.000 1.009 169 L CA -2.296 52.383 54.840 -0.268 0.000 0.819 169 L CB 2.287 44.136 42.059 -0.349 0.000 1.323 169 L HN -0.315 nan 8.230 nan 0.000 0.425 170 P HA -0.036 nan 4.420 nan 0.000 0.269 170 P C -0.772 176.359 177.300 -0.281 0.000 1.211 170 P CA 0.033 62.926 63.100 -0.345 0.000 0.781 170 P CB 0.243 31.895 31.700 -0.080 0.000 0.877 171 F N 0.652 120.563 119.950 -0.066 0.000 2.602 171 F HA 0.031 4.560 4.527 0.003 0.000 0.367 171 F C 1.733 177.445 175.800 -0.146 0.000 1.126 171 F CA 0.435 58.367 58.000 -0.113 0.000 1.321 171 F CB 0.050 38.965 39.000 -0.141 0.000 1.094 171 F HN 0.054 nan 8.300 nan 0.000 0.594 172 R N 2.414 122.894 120.500 -0.034 0.000 2.486 172 R HA 0.627 4.969 4.340 0.003 0.000 0.286 172 R C -1.413 174.713 176.300 -0.290 0.000 0.999 172 R CA -0.774 55.294 56.100 -0.053 0.000 0.993 172 R CB 1.143 31.440 30.300 -0.005 0.000 1.084 172 R HN 0.432 nan 8.270 nan 0.000 0.487 173 F N 1.219 121.261 119.950 0.153 0.000 2.577 173 F HA 0.342 4.871 4.527 0.003 0.000 0.318 173 F C -1.237 174.637 175.800 0.124 0.000 1.065 173 F CA -2.113 55.977 58.000 0.151 0.000 0.929 173 F CB 1.776 40.847 39.000 0.119 0.000 1.237 173 F HN 0.418 nan 8.300 nan 0.000 0.468 174 P HA -0.091 nan 4.420 nan 0.000 0.242 174 P C 1.022 178.438 177.300 0.195 0.000 1.197 174 P CA 0.806 64.108 63.100 0.335 0.000 0.765 174 P CB 0.141 31.984 31.700 0.238 0.000 0.936 175 E N 1.645 121.899 120.200 0.091 0.000 2.136 175 E HA -0.214 4.139 4.350 0.003 0.000 0.202 175 E C 1.187 177.765 176.600 -0.037 0.000 1.019 175 E CA 1.223 57.630 56.400 0.012 0.000 0.819 175 E CB -0.023 29.667 29.700 -0.017 0.000 0.739 175 E HN 0.240 nan 8.360 nan 0.000 0.458 176 R N -0.124 120.296 120.500 -0.134 0.000 2.633 176 R HA 0.225 4.567 4.340 0.003 0.000 0.348 176 R C 1.518 177.841 176.300 0.038 0.000 1.100 176 R CA 0.032 56.021 56.100 -0.184 0.000 1.068 176 R CB 0.721 30.841 30.300 -0.299 0.000 1.351 176 R HN 0.024 nan 8.270 nan 0.000 0.575 177 S N 1.547 117.432 115.700 0.308 0.000 2.399 177 S HA -0.182 4.290 4.470 0.003 0.000 0.231 177 S C 2.290 177.032 174.600 0.238 0.000 1.022 177 S CA 1.886 60.421 58.200 0.559 0.000 0.983 177 S CB 0.141 63.631 63.200 0.484 0.000 0.803 177 S HN 0.694 nan 8.310 nan 0.000 0.480 178 E N 1.195 121.442 120.200 0.078 0.000 2.107 178 E HA -0.107 4.245 4.350 0.003 0.000 0.191 178 E C 1.778 178.347 176.600 -0.052 0.000 0.982 178 E CA 1.248 57.646 56.400 -0.003 0.000 0.809 178 E CB -0.811 28.868 29.700 -0.034 0.000 0.756 178 E HN 0.687 nan 8.360 nan 0.000 0.459 179 Q N -1.676 118.012 119.800 -0.187 0.000 2.119 179 Q HA 0.021 4.363 4.340 0.003 0.000 0.201 179 Q C -0.159 175.598 176.000 -0.405 0.000 0.972 179 Q CA 0.985 56.511 55.803 -0.461 0.000 0.847 179 Q CB 0.041 28.242 28.738 -0.895 0.000 0.903 179 Q HN 0.591 nan 8.270 nan 0.000 0.433 180 F N 1.207 121.324 119.950 0.278 0.000 2.449 180 F HA 0.433 4.962 4.527 0.003 0.000 0.344 180 F C -2.247 173.863 175.800 0.517 0.000 1.180 180 F CA -2.680 55.587 58.000 0.444 0.000 1.209 180 F CB 1.181 40.350 39.000 0.280 0.000 1.440 180 F HN -0.053 nan 8.300 nan 0.000 0.526 181 P HA -0.050 nan 4.420 nan 0.000 0.264 181 P C -0.670 176.688 177.300 0.096 0.000 1.183 181 P CA 0.502 63.703 63.100 0.167 0.000 0.763 181 P CB 0.123 31.847 31.700 0.041 0.000 0.807 182 H N 2.100 121.039 119.070 -0.217 0.000 2.514 182 H HA 0.309 4.867 4.556 0.003 0.000 0.226 182 H C -2.240 172.628 175.328 -0.766 0.000 1.421 182 H CA -2.124 53.482 56.048 -0.737 0.000 1.394 182 H CB 0.120 29.300 29.762 -0.971 0.000 1.701 182 H HN 0.208 nan 8.280 nan 0.000 0.515 183 P HA -0.138 nan 4.420 nan 0.000 0.222 183 P C 0.921 177.974 177.300 -0.411 0.000 1.147 183 P CA 0.726 63.570 63.100 -0.427 0.000 0.790 183 P CB 0.641 32.170 31.700 -0.285 0.000 0.780 184 L N -2.109 118.767 121.223 -0.579 0.000 2.599 184 L HA 0.121 4.463 4.340 0.003 0.000 0.230 184 L C 0.447 177.237 176.870 -0.133 0.000 1.141 184 L CA -0.096 54.490 54.840 -0.424 0.000 0.877 184 L CB -0.568 41.169 42.059 -0.535 0.000 1.009 184 L HN 0.122 nan 8.230 nan 0.000 0.447 185 W N -2.221 119.027 121.300 -0.088 0.000 3.419 185 W HA 0.505 5.166 4.660 0.003 0.000 0.298 185 W C -3.108 173.438 176.519 0.045 0.000 1.260 185 W CA -2.190 55.113 57.345 -0.069 0.000 1.199 185 W CB -0.328 29.056 29.460 -0.126 0.000 1.349 185 W HN -0.392 nan 8.180 nan 0.000 0.557 186 P HA 0.110 nan 4.420 nan 0.000 0.272 186 P C 0.026 177.461 177.300 0.224 0.000 1.230 186 P CA 0.128 63.352 63.100 0.207 0.000 0.788 186 P CB 0.970 32.748 31.700 0.130 0.000 0.949 187 S N 0.481 116.309 115.700 0.214 0.000 2.552 187 S HA 0.089 4.561 4.470 0.003 0.000 0.289 187 S C 0.521 175.148 174.600 0.046 0.000 1.304 187 S CA 0.024 58.243 58.200 0.031 0.000 1.063 187 S CB -0.347 62.993 63.200 0.233 0.000 0.848 187 S HN 0.355 nan 8.310 nan 0.000 0.499 188 S N 4.856 120.518 115.700 -0.065 0.000 2.545 188 S HA 0.354 4.826 4.470 0.003 0.000 0.275 188 S C -1.879 172.824 174.600 0.172 0.000 1.299 188 S CA -0.984 57.229 58.200 0.023 0.000 1.048 188 S CB 0.600 63.765 63.200 -0.058 0.000 0.938 188 S HN 0.544 nan 8.310 nan 0.000 0.496 189 P HA 0.233 nan 4.420 nan 0.000 0.276 189 P C -0.567 176.893 177.300 0.267 0.000 1.252 189 P CA -0.437 62.769 63.100 0.176 0.000 0.802 189 P CB 0.988 32.754 31.700 0.109 0.000 1.035 190 S N -0.211 115.615 115.700 0.211 0.000 2.621 190 S HA 0.256 4.728 4.470 0.003 0.000 0.302 190 S C 1.242 175.909 174.600 0.111 0.000 1.093 190 S CA -0.862 57.442 58.200 0.174 0.000 1.017 190 S CB 0.795 64.038 63.200 0.071 0.000 1.077 190 S HN 0.147 nan 8.310 nan 0.000 0.517 191 V N 3.972 123.903 119.914 0.029 0.000 2.913 191 V HA -0.074 4.048 4.120 0.003 0.000 0.260 191 V C 1.874 177.971 176.094 0.005 0.000 1.098 191 V CA 1.488 63.823 62.300 0.058 0.000 1.121 191 V CB -0.775 31.089 31.823 0.068 0.000 0.714 191 V HN 0.747 nan 8.190 nan 0.000 0.487 192 L N -0.856 120.334 121.223 -0.056 0.000 2.418 192 L HA 0.077 4.419 4.340 0.003 0.000 0.218 192 L C 0.560 177.423 176.870 -0.012 0.000 1.125 192 L CA 0.206 55.003 54.840 -0.071 0.000 0.835 192 L CB -0.279 41.700 42.059 -0.134 0.000 0.953 192 L HN 0.314 nan 8.230 nan 0.000 0.454 193 D N 0.739 121.151 120.400 0.020 0.000 2.399 193 D HA 0.043 4.685 4.640 0.003 0.000 0.241 193 D C -0.201 176.118 176.300 0.032 0.000 1.133 193 D CA 0.062 54.082 54.000 0.033 0.000 0.890 193 D CB 0.684 41.517 40.800 0.055 0.000 1.201 193 D HN -0.072 nan 8.370 nan 0.000 0.432 194 D N 0.623 121.040 120.400 0.027 0.000 2.414 194 D HA 0.034 4.676 4.640 0.003 0.000 0.242 194 D C 0.736 177.051 176.300 0.026 0.000 1.129 194 D CA 0.323 54.338 54.000 0.025 0.000 0.885 194 D CB 0.135 40.947 40.800 0.020 0.000 1.198 194 D HN 0.406 nan 8.370 nan 0.000 0.437 195 N N -0.810 117.907 118.700 0.027 0.000 2.828 195 N HA -0.228 4.514 4.740 0.003 0.000 0.248 195 N C -0.536 174.989 175.510 0.025 0.000 1.044 195 N CA 0.513 53.579 53.050 0.026 0.000 0.851 195 N CB -0.609 37.888 38.487 0.017 0.000 1.136 195 N HN 0.482 nan 8.380 nan 0.000 0.572 196 A N 0.706 123.547 122.820 0.035 0.000 2.409 196 A HA 0.513 4.835 4.320 0.003 0.000 0.267 196 A C 0.410 178.029 177.584 0.058 0.000 1.127 196 A CA 0.005 52.068 52.037 0.043 0.000 0.795 196 A CB 0.646 19.688 19.000 0.070 0.000 1.061 196 A HN 0.076 nan 8.150 nan 0.000 0.502 197 V N 3.797 123.748 119.914 0.062 0.000 2.513 197 V HA 0.403 4.525 4.120 0.003 0.000 0.299 197 V C -0.041 176.131 176.094 0.129 0.000 1.035 197 V CA -0.507 61.841 62.300 0.081 0.000 0.889 197 V CB 1.625 33.533 31.823 0.142 0.000 0.988 197 V HN 0.642 nan 8.190 nan 0.000 0.440 198 V N 4.555 124.461 119.914 -0.013 0.000 2.483 198 V HA 0.579 4.701 4.120 0.003 0.000 0.295 198 V C -0.627 175.275 176.094 -0.320 0.000 1.035 198 V CA -0.543 61.769 62.300 0.019 0.000 0.896 198 V CB 1.582 33.506 31.823 0.169 0.000 0.986 198 V HN 0.837 nan 8.190 nan 0.000 0.447 199 H N 2.265 121.262 119.070 -0.122 0.000 2.759 199 H HA 0.805 5.363 4.556 0.003 0.000 0.354 199 H C 0.245 175.325 175.328 -0.413 0.000 1.074 199 H CA 0.297 55.972 56.048 -0.623 0.000 1.226 199 H CB 2.109 31.048 29.762 -1.372 0.000 1.648 199 H HN 0.969 nan 8.280 nan 0.000 0.529 200 G N 1.350 110.012 108.800 -0.230 0.000 2.367 200 G HA2 0.389 4.351 3.960 0.003 0.000 0.272 200 G HA3 0.389 4.351 3.960 0.003 0.000 0.272 200 G C -1.436 173.499 174.900 0.059 0.000 1.271 200 G CA -0.251 44.910 45.100 0.100 0.000 0.893 200 G HN 0.606 nan 8.290 nan 0.000 0.485 201 M N -1.098 118.636 119.600 0.223 0.000 2.833 201 M HA 0.734 5.216 4.480 0.003 0.000 0.270 201 M C -1.315 174.976 176.300 -0.016 0.000 1.209 201 M CA -1.052 54.348 55.300 0.168 0.000 0.826 201 M CB 2.153 34.751 32.600 -0.003 0.000 1.657 201 M HN 1.208 nan 8.290 nan 0.000 0.492 202 H N -0.946 117.921 119.070 -0.338 0.000 2.851 202 H HA 0.921 5.479 4.556 0.003 0.000 0.372 202 H C -1.524 173.537 175.328 -0.445 0.000 1.158 202 H CA -0.856 54.733 56.048 -0.765 0.000 1.159 202 H CB 1.677 30.223 29.762 -2.026 0.000 1.757 202 H HN 0.966 nan 8.280 nan 0.000 0.546 203 R N 0.917 121.263 120.500 -0.257 0.000 2.739 203 R HA 0.508 4.850 4.340 0.003 0.000 0.271 203 R C -1.451 174.733 176.300 -0.193 0.000 1.010 203 R CA -0.989 55.007 56.100 -0.173 0.000 0.897 203 R CB 1.361 31.625 30.300 -0.060 0.000 1.236 203 R HN 0.601 nan 8.270 nan 0.000 0.466 204 T N 1.086 115.491 114.554 -0.249 0.000 2.870 204 T HA 0.336 4.688 4.350 0.003 0.000 0.300 204 T C 0.247 174.457 174.700 -0.817 0.000 0.989 204 T CA 0.307 62.123 62.100 -0.473 0.000 1.139 204 T CB 1.022 69.646 68.868 -0.406 0.000 0.920 204 T HN 0.629 nan 8.240 nan 0.000 0.537 205 G N 1.731 109.922 108.800 -1.015 0.000 2.371 205 G HA2 0.599 4.561 3.960 0.003 0.000 0.326 205 G HA3 0.599 4.561 3.960 0.003 0.000 0.326 205 G C -0.921 173.339 174.900 -1.067 0.000 1.127 205 G CA -0.761 43.691 45.100 -1.080 0.000 0.885 205 G HN 0.625 nan 8.290 nan 0.000 0.477 206 F N 1.678 121.552 119.950 -0.127 0.000 2.350 206 F HA 0.641 5.170 4.527 0.003 0.000 0.365 206 F C 0.927 176.752 175.800 0.040 0.000 1.122 206 F CA 0.173 58.145 58.000 -0.047 0.000 1.139 206 F CB 1.498 40.470 39.000 -0.046 0.000 1.220 206 F HN 0.883 nan 8.300 nan 0.000 0.499 207 G N 2.317 111.217 108.800 0.165 0.000 2.339 207 G HA2 -0.023 3.940 3.960 0.003 0.000 0.381 207 G HA3 -0.023 3.940 3.960 0.003 0.000 0.381 207 G C -1.639 173.379 174.900 0.197 0.000 1.400 207 G CA -1.464 43.724 45.100 0.147 0.000 1.002 207 G HN 0.612 nan 8.290 nan 0.000 0.633 208 N N 0.558 119.323 118.700 0.109 0.000 2.407 208 N HA 0.140 4.882 4.740 0.003 0.000 0.250 208 N C 1.818 177.288 175.510 -0.067 0.000 1.236 208 N CA 0.600 53.689 53.050 0.064 0.000 0.879 208 N CB 0.292 38.807 38.487 0.046 0.000 1.088 208 N HN 0.736 nan 8.380 nan 0.000 0.450 209 W N 4.273 125.484 121.300 -0.148 0.000 2.363 209 W HA -0.136 4.527 4.660 0.005 0.000 0.296 209 W C 0.969 177.365 176.519 -0.206 0.000 1.212 209 W CA 0.529 57.712 57.345 -0.269 0.000 1.260 209 W CB -0.580 28.836 29.460 -0.072 0.000 1.131 209 W HN 0.548 nan 8.180 nan 0.000 0.530 210 R N 0.343 120.105 120.500 -1.231 0.000 2.081 210 R HA -0.157 4.185 4.340 0.003 0.000 0.235 210 R C 2.324 178.366 176.300 -0.430 0.000 1.131 210 R CA 1.954 57.417 56.100 -1.061 0.000 0.960 210 R CB -0.455 29.215 30.300 -1.051 0.000 0.856 210 R HN 0.111 nan 8.270 nan 0.000 0.436 211 I N 0.601 120.942 120.570 -0.382 0.000 2.394 211 I HA -0.149 4.023 4.170 0.003 0.000 0.251 211 I C 2.342 178.220 176.117 -0.399 0.000 1.136 211 I CA 1.105 62.167 61.300 -0.396 0.000 1.425 211 I CB -1.226 36.549 38.000 -0.375 0.000 1.079 211 I HN 0.162 nan 8.210 nan 0.000 0.425 212 A N -0.261 122.301 122.820 -0.429 0.000 1.930 212 A HA -0.215 4.107 4.320 0.003 0.000 0.215 212 A C 2.607 179.725 177.584 -0.777 0.000 1.176 212 A CA 1.377 53.138 52.037 -0.461 0.000 0.632 212 A CB -1.191 17.510 19.000 -0.499 0.000 0.819 212 A HN 0.520 nan 8.150 nan 0.000 0.445 213 C N 0.284 119.043 119.300 -0.902 0.000 2.425 213 C HA -0.084 4.379 4.460 0.003 0.000 0.277 213 C C 2.427 176.941 174.990 -0.792 0.000 1.280 213 C CA 1.498 59.789 59.018 -1.212 0.000 1.744 213 C CB -1.307 26.209 27.740 -0.374 0.000 1.989 213 C HN 0.680 nan 8.230 nan 0.000 0.491 214 E N 0.342 120.174 120.200 -0.613 0.000 2.268 214 E HA -0.163 4.189 4.350 0.003 0.000 0.195 214 E C 2.006 177.982 176.600 -1.039 0.000 0.995 214 E CA 0.784 56.696 56.400 -0.814 0.000 0.836 214 E CB -0.386 29.079 29.700 -0.392 0.000 0.763 214 E HN 0.734 nan 8.360 nan 0.000 0.491 215 N N 1.253 119.489 118.700 -0.773 0.000 2.142 215 N HA -0.129 4.613 4.740 0.003 0.000 0.186 215 N C 2.049 177.077 175.510 -0.803 0.000 1.023 215 N CA 1.410 54.015 53.050 -0.741 0.000 0.852 215 N CB -0.193 37.945 38.487 -0.582 0.000 0.998 215 N HN 0.145 nan 8.380 nan 0.000 0.424 216 G N 0.665 109.113 108.800 -0.586 0.000 2.505 216 G HA2 -0.257 3.705 3.960 0.003 0.000 0.220 216 G HA3 -0.257 3.705 3.960 0.003 0.000 0.220 216 G C 1.040 175.833 174.900 -0.178 0.000 1.145 216 G CA 1.171 46.110 45.100 -0.267 0.000 0.761 216 G HN 0.556 nan 8.290 nan 0.000 0.571 217 F N -0.269 119.574 119.950 -0.178 0.000 2.684 217 F HA 0.463 4.992 4.527 0.003 0.000 0.298 217 F C -0.103 175.636 175.800 -0.102 0.000 1.120 217 F CA -1.775 56.142 58.000 -0.140 0.000 1.332 217 F CB -0.070 38.824 39.000 -0.177 0.000 0.986 217 F HN -0.121 nan 8.300 nan 0.000 0.524 218 D N 1.824 122.078 120.400 -0.243 0.000 2.295 218 D HA 0.069 4.711 4.640 0.003 0.000 0.248 218 D C 0.171 176.546 176.300 0.124 0.000 1.154 218 D CA -0.059 53.898 54.000 -0.072 0.000 0.857 218 D CB 0.754 41.459 40.800 -0.159 0.000 1.117 218 D HN 0.225 nan 8.370 nan 0.000 0.468 219 N N 2.411 121.124 118.700 0.022 0.000 2.383 219 N HA 0.025 4.767 4.740 0.003 0.000 0.192 219 N C 0.542 176.072 175.510 0.034 0.000 1.141 219 N CA 0.013 53.044 53.050 -0.033 0.000 0.851 219 N CB 0.949 39.296 38.487 -0.234 0.000 0.976 219 N HN 0.403 nan 8.380 nan 0.000 0.465 220 A N 0.197 123.064 122.820 0.079 0.000 2.431 220 A HA 0.000 4.322 4.320 0.003 0.000 0.239 220 A C 1.301 178.908 177.584 0.039 0.000 1.230 220 A CA -0.188 51.886 52.037 0.062 0.000 0.928 220 A CB -0.373 18.678 19.000 0.085 0.000 1.006 220 A HN 0.378 nan 8.150 nan 0.000 0.520 221 H N -0.238 118.809 119.070 -0.038 0.000 2.526 221 H HA 0.241 4.799 4.556 0.003 0.000 0.274 221 H C 1.256 176.556 175.328 -0.047 0.000 0.999 221 H CA 0.114 56.121 56.048 -0.068 0.000 1.157 221 H CB -0.433 29.260 29.762 -0.114 0.000 1.407 221 H HN 0.435 nan 8.280 nan 0.000 0.568 222 I N 0.814 121.136 120.570 -0.414 0.000 2.315 222 I HA -0.303 3.869 4.170 0.003 0.000 0.251 222 I C 2.462 178.508 176.117 -0.118 0.000 1.125 222 I CA 0.918 62.055 61.300 -0.271 0.000 1.392 222 I CB -0.280 37.653 38.000 -0.112 0.000 1.065 222 I HN 0.237 nan 8.210 nan 0.000 0.424 223 L N 0.197 121.365 121.223 -0.090 0.000 2.189 223 L HA -0.230 4.112 4.340 0.003 0.000 0.214 223 L C 2.440 179.259 176.870 -0.085 0.000 1.097 223 L CA 1.028 55.840 54.840 -0.047 0.000 0.764 223 L CB -0.217 41.824 42.059 -0.030 0.000 0.900 223 L HN 0.065 nan 8.230 nan 0.000 0.436 224 V N -1.048 118.756 119.914 -0.183 0.000 2.720 224 V HA -0.287 3.835 4.120 0.003 0.000 0.256 224 V C 1.884 177.725 176.094 -0.421 0.000 1.082 224 V CA 1.483 63.602 62.300 -0.302 0.000 1.101 224 V CB -0.804 30.795 31.823 -0.373 0.000 0.693 224 V HN 0.531 nan 8.190 nan 0.000 0.479 225 H N 0.039 119.029 119.070 -0.133 0.000 2.586 225 H HA 0.092 4.650 4.556 0.003 0.000 0.273 225 H C 2.090 177.449 175.328 0.052 0.000 0.997 225 H CA 0.533 56.505 56.048 -0.126 0.000 1.177 225 H CB 0.139 29.731 29.762 -0.284 0.000 1.471 225 H HN 0.603 nan 8.280 nan 0.000 0.538 226 K N 0.834 121.312 120.400 0.131 0.000 2.144 226 K HA -0.181 4.141 4.320 0.003 0.000 0.209 226 K C 0.339 177.110 176.600 0.285 0.000 1.047 226 K CA 2.098 58.486 56.287 0.170 0.000 0.927 226 K CB 0.056 32.622 32.500 0.110 0.000 0.716 226 K HN 0.007 nan 8.250 nan 0.000 0.454 227 D N 0.302 120.845 120.400 0.238 0.000 2.369 227 D HA 0.072 4.714 4.640 0.003 0.000 0.211 227 D C -0.415 176.057 176.300 0.285 0.000 1.077 227 D CA -0.118 54.042 54.000 0.267 0.000 0.842 227 D CB -0.057 40.801 40.800 0.096 0.000 0.947 227 D HN 0.169 nan 8.370 nan 0.000 0.509 228 N N 0.744 119.625 118.700 0.302 0.000 2.412 228 N HA -0.032 4.710 4.740 0.003 0.000 0.254 228 N C 1.349 177.056 175.510 0.330 0.000 1.232 228 N CA 0.387 53.619 53.050 0.303 0.000 0.880 228 N CB 0.869 39.597 38.487 0.402 0.000 1.076 228 N HN -0.053 nan 8.380 nan 0.000 0.458 229 T N 1.650 116.342 114.554 0.230 0.000 2.720 229 T HA -0.170 4.182 4.350 0.003 0.000 0.268 229 T C 1.876 176.643 174.700 0.112 0.000 1.037 229 T CA 0.715 62.918 62.100 0.171 0.000 1.144 229 T CB -0.139 68.784 68.868 0.093 0.000 0.864 229 T HN 0.575 nan 8.240 nan 0.000 0.444 230 I N 1.092 121.713 120.570 0.085 0.000 2.335 230 I HA -0.180 3.992 4.170 0.003 0.000 0.251 230 I C 2.183 178.124 176.117 -0.293 0.000 1.129 230 I CA 1.050 62.292 61.300 -0.096 0.000 1.402 230 I CB -0.094 37.874 38.000 -0.054 0.000 1.069 230 I HN 0.063 nan 8.210 nan 0.000 0.424 231 V N 0.731 120.622 119.914 -0.039 0.000 2.343 231 V HA -0.320 3.802 4.120 0.003 0.000 0.247 231 V C 2.073 177.957 176.094 -0.350 0.000 1.051 231 V CA 2.341 64.592 62.300 -0.082 0.000 1.036 231 V CB -1.069 30.802 31.823 0.081 0.000 0.654 231 V HN 0.538 nan 8.190 nan 0.000 0.451 232 H N -0.459 118.586 119.070 -0.042 0.000 2.551 232 H HA 0.327 4.885 4.556 0.003 0.000 0.266 232 H C 2.028 177.282 175.328 -0.123 0.000 0.964 232 H CA 0.840 56.858 56.048 -0.050 0.000 1.180 232 H CB -0.133 29.629 29.762 0.000 0.000 1.408 232 H HN 0.426 nan 8.280 nan 0.000 0.563 233 A N 0.607 123.363 122.820 -0.106 0.000 2.021 233 A HA -0.006 4.316 4.320 0.003 0.000 0.216 233 A C 1.640 179.061 177.584 -0.272 0.000 1.163 233 A CA 0.825 52.774 52.037 -0.147 0.000 0.676 233 A CB 0.045 18.959 19.000 -0.142 0.000 0.818 233 A HN 0.189 nan 8.150 nan 0.000 0.453 234 M N -0.891 118.392 119.600 -0.529 0.000 2.431 234 M HA 0.122 4.604 4.480 0.003 0.000 0.237 234 M C 0.005 175.976 176.300 -0.548 0.000 1.130 234 M CA 0.329 55.181 55.300 -0.747 0.000 1.002 234 M CB -1.063 30.524 32.600 -1.689 0.000 1.524 234 M HN 0.436 nan 8.290 nan 0.000 0.482 235 D N 0.178 120.404 120.400 -0.289 0.000 2.837 235 D HA -0.173 4.469 4.640 0.003 0.000 0.230 235 D C -1.037 175.302 176.300 0.065 0.000 1.152 235 D CA 0.728 54.683 54.000 -0.074 0.000 0.736 235 D CB -0.292 40.498 40.800 -0.016 0.000 1.084 235 D HN 0.317 nan 8.370 nan 0.000 0.429 236 W N -0.277 120.992 121.300 -0.052 0.000 2.272 236 W HA 0.494 5.156 4.660 0.004 0.000 0.318 236 W C 0.370 176.856 176.519 -0.055 0.000 1.255 236 W CA -0.740 56.580 57.345 -0.042 0.000 1.200 236 W CB 0.602 30.041 29.460 -0.035 0.000 1.170 236 W HN -0.252 nan 8.180 nan 0.000 0.549 237 V N 6.179 126.223 119.914 0.216 0.000 2.225 237 V HA 0.136 4.258 4.120 0.003 0.000 0.264 237 V C 0.572 176.731 176.094 0.109 0.000 1.067 237 V CA -0.795 61.582 62.300 0.129 0.000 0.903 237 V CB -0.540 31.347 31.823 0.106 0.000 1.136 237 V HN 0.319 nan 8.190 nan 0.000 0.456 238 L N 5.559 126.851 121.223 0.114 0.000 2.516 238 L HA 0.152 4.494 4.340 0.003 0.000 0.288 238 L C -1.508 175.401 176.870 0.065 0.000 1.246 238 L CA -0.694 54.199 54.840 0.088 0.000 0.844 238 L CB 0.243 42.368 42.059 0.111 0.000 1.106 238 L HN 0.357 nan 8.230 nan 0.000 0.509 239 P HA 0.189 nan 4.420 nan 0.000 0.284 239 P C 0.635 177.956 177.300 0.035 0.000 1.258 239 P CA -0.664 62.457 63.100 0.035 0.000 0.824 239 P CB 1.263 32.973 31.700 0.016 0.000 1.038 240 L N 0.220 121.463 121.223 0.033 0.000 2.079 240 L HA 0.013 4.355 4.340 0.003 0.000 0.210 240 L C 1.508 178.391 176.870 0.022 0.000 1.081 240 L CA 2.053 56.911 54.840 0.029 0.000 0.752 240 L CB -0.870 41.206 42.059 0.029 0.000 0.896 240 L HN 0.689 nan 8.230 nan 0.000 0.433 241 G N -1.478 107.338 108.800 0.026 0.000 2.325 241 G HA2 0.448 4.411 3.960 0.003 0.000 0.295 241 G HA3 0.448 4.411 3.960 0.003 0.000 0.295 241 G C -1.889 173.039 174.900 0.047 0.000 1.274 241 G CA -0.837 44.279 45.100 0.027 0.000 0.857 241 G HN -0.089 nan 8.290 nan 0.000 0.499 242 L N -0.205 121.071 121.223 0.088 0.000 2.354 242 L HA 0.758 5.100 4.340 0.003 0.000 0.269 242 L C -0.750 176.312 176.870 0.320 0.000 1.005 242 L CA -0.842 54.100 54.840 0.170 0.000 0.819 242 L CB 2.138 44.279 42.059 0.137 0.000 1.311 242 L HN 0.366 nan 8.230 nan 0.000 0.423 243 L N 3.311 124.707 121.223 0.289 0.000 2.362 243 L HA 0.609 4.951 4.340 0.003 0.000 0.271 243 L C -2.378 174.455 176.870 -0.061 0.000 1.002 243 L CA -1.724 53.217 54.840 0.169 0.000 0.818 243 L CB 2.433 44.526 42.059 0.057 0.000 1.298 243 L HN 0.329 nan 8.230 nan 0.000 0.420 244 P HA 0.125 nan 4.420 nan 0.000 0.279 244 P C -0.046 177.011 177.300 -0.406 0.000 1.239 244 P CA -0.301 62.258 63.100 -0.901 0.000 0.789 244 P CB 1.485 32.636 31.700 -0.915 0.000 0.933 245 T N -1.847 112.492 114.554 -0.358 0.000 2.969 245 T HA 0.150 4.502 4.350 0.003 0.000 0.250 245 T C 0.802 175.412 174.700 -0.151 0.000 1.021 245 T CA 0.151 62.140 62.100 -0.185 0.000 1.003 245 T CB -0.223 68.571 68.868 -0.123 0.000 1.040 245 T HN 0.543 nan 8.240 nan 0.000 0.492 246 S N -0.133 115.457 115.700 -0.182 0.000 2.667 246 S HA 0.561 5.033 4.470 0.003 0.000 0.292 246 S C -0.128 174.412 174.600 -0.099 0.000 1.126 246 S CA -0.618 57.515 58.200 -0.111 0.000 0.881 246 S CB 1.871 65.022 63.200 -0.083 0.000 1.132 246 S HN -0.109 nan 8.310 nan 0.000 0.492 247 D N 0.710 121.084 120.400 -0.044 0.000 2.269 247 D HA 0.012 4.654 4.640 0.003 0.000 0.208 247 D C 0.466 176.785 176.300 0.032 0.000 0.963 247 D CA 1.178 55.172 54.000 -0.009 0.000 0.864 247 D CB -0.116 40.688 40.800 0.007 0.000 0.936 247 D HN 0.752 nan 8.370 nan 0.000 0.505 248 D N -0.341 120.085 120.400 0.044 0.000 2.587 248 D HA -0.034 4.608 4.640 0.003 0.000 0.233 248 D C 1.589 178.029 176.300 0.233 0.000 1.213 248 D CA -0.205 53.872 54.000 0.129 0.000 0.827 248 D CB -1.335 39.529 40.800 0.106 0.000 1.006 248 D HN 0.224 nan 8.370 nan 0.000 0.490 249 C N -0.751 118.633 119.300 0.139 0.000 2.449 249 C HA 0.293 4.755 4.460 0.003 0.000 0.283 249 C C 0.776 176.099 174.990 0.555 0.000 1.453 249 C CA -0.592 58.543 59.018 0.196 0.000 1.779 249 C CB -1.443 26.044 27.740 -0.422 0.000 1.779 249 C HN 0.339 nan 8.230 nan 0.000 0.546 250 I N 0.924 121.735 120.570 0.402 0.000 2.533 250 I HA 0.559 4.731 4.170 0.003 0.000 0.290 250 I C -0.104 176.149 176.117 0.226 0.000 1.056 250 I CA -0.486 60.980 61.300 0.276 0.000 1.057 250 I CB 1.782 39.930 38.000 0.247 0.000 1.240 250 I HN 0.120 nan 8.210 nan 0.000 0.423 251 A N 6.353 129.219 122.820 0.077 0.000 2.260 251 A HA 0.717 5.039 4.320 0.003 0.000 0.314 251 A C -0.587 177.046 177.584 0.080 0.000 1.257 251 A CA -0.467 51.672 52.037 0.170 0.000 0.871 251 A CB 0.926 20.082 19.000 0.260 0.000 1.166 251 A HN 0.440 nan 8.150 nan 0.000 0.522 252 V N 3.650 123.638 119.914 0.124 0.000 2.407 252 V HA 0.386 4.508 4.120 0.003 0.000 0.278 252 V C -0.126 176.028 176.094 0.100 0.000 1.037 252 V CA -0.323 62.045 62.300 0.113 0.000 0.900 252 V CB 1.338 33.239 31.823 0.129 0.000 0.983 252 V HN 0.616 nan 8.190 nan 0.000 0.459 253 V N 5.088 125.065 119.914 0.105 0.000 2.448 253 V HA 0.535 4.657 4.120 0.003 0.000 0.295 253 V C 0.239 176.301 176.094 -0.053 0.000 1.025 253 V CA -0.466 61.879 62.300 0.075 0.000 0.859 253 V CB 1.500 33.428 31.823 0.174 0.000 0.988 253 V HN 1.061 nan 8.190 nan 0.000 0.431 254 E N 0.957 121.041 120.200 -0.194 0.000 3.586 254 E HA 0.245 4.597 4.350 0.003 0.000 0.175 254 E C -1.117 175.144 176.600 -0.566 0.000 0.980 254 E CA -0.649 55.398 56.400 -0.590 0.000 1.391 254 E CB 0.291 29.553 29.700 -0.730 0.000 1.101 254 E HN 0.702 nan 8.360 nan 0.000 0.440 255 D N 2.377 122.596 120.400 -0.301 0.000 2.339 255 D HA -0.028 4.614 4.640 0.003 0.000 0.245 255 D C 1.133 177.276 176.300 -0.261 0.000 1.115 255 D CA -0.160 53.714 54.000 -0.211 0.000 0.917 255 D CB 0.993 41.722 40.800 -0.119 0.000 1.192 255 D HN 0.132 nan 8.370 nan 0.000 0.428 256 D N 1.012 121.317 120.400 -0.158 0.000 2.156 256 D HA -0.272 4.370 4.640 0.003 0.000 0.190 256 D C 0.495 176.683 176.300 -0.187 0.000 0.998 256 D CA 1.057 54.990 54.000 -0.111 0.000 0.842 256 D CB -0.464 40.331 40.800 -0.008 0.000 0.974 256 D HN 0.413 nan 8.370 nan 0.000 0.447 257 D N 1.153 121.471 120.400 -0.136 0.000 2.383 257 D HA 0.385 5.027 4.640 0.003 0.000 0.245 257 D C 0.311 176.441 176.300 -0.283 0.000 1.263 257 D CA 0.545 54.448 54.000 -0.162 0.000 0.936 257 D CB 0.100 40.899 40.800 -0.002 0.000 1.053 257 D HN 0.475 nan 8.370 nan 0.000 0.507 258 G N 3.443 111.835 108.800 -0.680 0.000 2.359 258 G HA2 0.024 3.986 3.960 0.003 0.000 0.314 258 G HA3 0.024 3.986 3.960 0.003 0.000 0.314 258 G C -3.193 171.467 174.900 -0.399 0.000 1.364 258 G CA -1.067 43.795 45.100 -0.397 0.000 0.978 258 G HN 0.234 nan 8.290 nan 0.000 0.615 259 P HA 0.338 nan 4.420 nan 0.000 0.272 259 P C -0.769 176.419 177.300 -0.186 0.000 1.223 259 P CA -0.128 62.828 63.100 -0.240 0.000 0.784 259 P CB 0.545 31.961 31.700 -0.472 0.000 0.923 260 K N 2.097 122.397 120.400 -0.167 0.000 2.367 260 K HA 0.712 5.034 4.320 0.003 0.000 0.263 260 K C 0.331 176.919 176.600 -0.019 0.000 1.000 260 K CA -0.280 55.915 56.287 -0.154 0.000 0.891 260 K CB 1.486 33.877 32.500 -0.182 0.000 1.117 260 K HN 0.781 nan 8.250 nan 0.000 0.443 261 G N 1.571 110.426 108.800 0.092 0.000 2.510 261 G HA2 0.505 4.467 3.960 0.003 0.000 0.277 261 G HA3 0.505 4.467 3.960 0.003 0.000 0.277 261 G C -1.469 173.582 174.900 0.252 0.000 1.223 261 G CA -0.745 44.459 45.100 0.174 0.000 0.887 261 G HN 0.458 nan 8.290 nan 0.000 0.485 262 M N -1.662 118.055 119.600 0.196 0.000 2.531 262 M HA 0.882 5.364 4.480 0.003 0.000 0.286 262 M C -1.400 174.856 176.300 -0.074 0.000 1.232 262 M CA -1.048 54.291 55.300 0.065 0.000 0.877 262 M CB 2.557 35.177 32.600 0.032 0.000 1.726 262 M HN 0.611 nan 8.290 nan 0.000 0.463 263 M N 2.620 122.035 119.600 -0.307 0.000 2.190 263 M HA 0.439 4.921 4.480 0.003 0.000 0.312 263 M C -1.550 174.438 176.300 -0.521 0.000 0.990 263 M CA -0.003 54.953 55.300 -0.573 0.000 0.927 263 M CB 2.198 34.057 32.600 -1.235 0.000 1.571 263 M HN 0.759 nan 8.290 nan 0.000 0.427 264 Q N 3.865 123.463 119.800 -0.337 0.000 2.274 264 Q HA 0.200 4.542 4.340 0.003 0.000 0.256 264 Q C -1.084 174.848 176.000 -0.113 0.000 0.927 264 Q CA 0.061 55.773 55.803 -0.152 0.000 0.939 264 Q CB 0.824 29.446 28.738 -0.193 0.000 1.201 264 Q HN 0.805 nan 8.270 nan 0.000 0.426 265 W N 4.252 125.746 121.300 0.324 0.000 1.303 265 W HA 0.165 4.826 4.660 0.003 0.000 0.478 265 W C -0.198 176.532 176.519 0.351 0.000 0.604 265 W CA -0.472 57.069 57.345 0.327 0.000 2.319 265 W CB -0.179 29.473 29.460 0.320 0.000 1.443 265 W HN 0.354 nan 8.180 nan 0.000 0.249 266 L N 1.467 122.875 121.223 0.308 0.000 2.467 266 L HA 0.112 4.454 4.340 0.003 0.000 0.270 266 L C 0.630 177.770 176.870 0.450 0.000 1.205 266 L CA -0.508 54.428 54.840 0.161 0.000 0.828 266 L CB -0.049 41.983 42.059 -0.045 0.000 1.101 266 L HN 0.261 nan 8.230 nan 0.000 0.479 267 F N -0.395 119.658 119.950 0.171 0.000 3.071 267 F HA -0.235 4.294 4.527 0.004 0.000 0.295 267 F C 0.599 176.508 175.800 0.181 0.000 0.919 267 F CA 0.922 59.036 58.000 0.191 0.000 1.050 267 F CB -2.025 37.138 39.000 0.271 0.000 1.040 267 F HN 0.749 nan 8.300 nan 0.000 0.692 268 T N -4.379 110.335 114.554 0.268 0.000 2.778 268 T HA 0.429 4.781 4.350 0.003 0.000 0.293 268 T C 0.606 175.386 174.700 0.133 0.000 1.144 268 T CA -0.291 61.918 62.100 0.182 0.000 1.010 268 T CB 1.998 70.977 68.868 0.186 0.000 1.325 268 T HN 0.103 nan 8.240 nan 0.000 0.515 269 D N -0.347 120.091 120.400 0.063 0.000 2.363 269 D HA -0.008 4.634 4.640 0.003 0.000 0.226 269 D C 1.050 177.360 176.300 0.017 0.000 1.020 269 D CA 0.050 54.072 54.000 0.036 0.000 0.892 269 D CB 0.045 40.847 40.800 0.003 0.000 0.900 269 D HN 0.580 nan 8.370 nan 0.000 0.531 270 K N -0.577 119.851 120.400 0.047 0.000 2.366 270 K HA -0.004 4.318 4.320 0.003 0.000 0.198 270 K C -0.189 176.277 176.600 -0.223 0.000 1.044 270 K CA 0.490 56.745 56.287 -0.053 0.000 0.973 270 K CB 0.148 32.674 32.500 0.042 0.000 0.767 270 K HN 0.173 nan 8.250 nan 0.000 0.475 271 W N 0.727 122.051 121.300 0.040 0.000 2.543 271 W HA 0.402 5.064 4.660 0.004 0.000 0.318 271 W C -1.027 175.457 176.519 -0.057 0.000 1.002 271 W CA -0.717 56.627 57.345 -0.002 0.000 1.302 271 W CB 1.375 30.827 29.460 -0.013 0.000 1.299 271 W HN -0.161 nan 8.180 nan 0.000 0.424 272 A N 5.949 128.848 122.820 0.132 0.000 2.292 272 A HA 0.760 5.082 4.320 0.003 0.000 0.319 272 A C -2.336 175.281 177.584 0.055 0.000 1.206 272 A CA -1.665 50.407 52.037 0.059 0.000 0.835 272 A CB 0.520 19.535 19.000 0.025 0.000 1.164 272 A HN 0.310 nan 8.150 nan 0.000 0.505 273 P HA 0.244 nan 4.420 nan 0.000 0.275 273 P C -0.538 176.774 177.300 0.020 0.000 1.227 273 P CA -0.008 63.091 63.100 -0.003 0.000 0.781 273 P CB 1.117 32.793 31.700 -0.041 0.000 0.906 274 V N 4.522 124.454 119.914 0.029 0.000 2.439 274 V HA 0.075 4.197 4.120 0.003 0.000 0.282 274 V C 1.388 177.498 176.094 0.027 0.000 1.039 274 V CA -0.015 62.303 62.300 0.030 0.000 0.913 274 V CB 0.963 32.808 31.823 0.036 0.000 0.983 274 V HN 0.430 nan 8.190 nan 0.000 0.460 275 L N 3.449 124.687 121.223 0.026 0.000 2.609 275 L HA 0.341 4.683 4.340 0.003 0.000 0.230 275 L C 0.853 177.740 176.870 0.028 0.000 1.064 275 L CA 0.692 55.549 54.840 0.028 0.000 0.873 275 L CB 0.015 42.091 42.059 0.028 0.000 1.139 275 L HN 0.872 nan 8.230 nan 0.000 0.490 276 E N -1.364 118.851 120.200 0.025 0.000 2.429 276 E HA 0.496 4.848 4.350 0.003 0.000 0.276 276 E C -1.135 175.478 176.600 0.021 0.000 0.953 276 E CA -0.901 55.513 56.400 0.023 0.000 0.787 276 E CB 1.791 31.503 29.700 0.021 0.000 1.307 276 E HN -0.054 nan 8.360 nan 0.000 0.458 277 N N 0.271 118.983 118.700 0.019 0.000 2.581 277 N HA 0.078 4.821 4.740 0.003 0.000 0.279 277 N C -0.048 175.471 175.510 0.014 0.000 1.124 277 N CA -0.129 52.931 53.050 0.016 0.000 0.833 277 N CB 1.413 39.909 38.487 0.016 0.000 1.338 277 N HN 0.516 nan 8.380 nan 0.000 0.533 278 Q N 0.695 120.502 119.800 0.013 0.000 2.167 278 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 278 Q C 0.863 176.869 176.000 0.010 0.000 0.970 278 Q CA 1.071 56.880 55.803 0.011 0.000 0.855 278 Q CB 0.131 28.875 28.738 0.010 0.000 0.911 278 Q HN 0.644 nan 8.270 nan 0.000 0.438 279 E N 1.182 121.388 120.200 0.009 0.000 2.038 279 E HA -0.177 4.175 4.350 0.003 0.000 0.195 279 E C 1.486 178.090 176.600 0.007 0.000 1.000 279 E CA 1.170 57.575 56.400 0.007 0.000 0.803 279 E CB -0.047 29.657 29.700 0.006 0.000 0.750 279 E HN 0.161 nan 8.360 nan 0.000 0.448 280 L N -0.609 120.619 121.223 0.008 0.000 2.492 280 L HA 0.278 4.620 4.340 0.003 0.000 0.223 280 L C 1.517 178.393 176.870 0.010 0.000 1.132 280 L CA 1.159 56.004 54.840 0.008 0.000 0.850 280 L CB -0.401 41.663 42.059 0.008 0.000 0.966 280 L HN 0.408 nan 8.230 nan 0.000 0.454 281 G N -0.150 108.657 108.800 0.011 0.000 2.182 281 G HA2 -0.255 3.707 3.960 0.003 0.000 0.248 281 G HA3 -0.255 3.707 3.960 0.003 0.000 0.248 281 G C 0.141 175.051 174.900 0.015 0.000 1.042 281 G CA 0.063 45.170 45.100 0.012 0.000 0.775 281 G HN 0.250 nan 8.290 nan 0.000 0.501 282 L N 0.043 121.277 121.223 0.017 0.000 2.343 282 L HA 0.830 5.173 4.340 0.003 0.000 0.275 282 L C 0.438 177.322 176.870 0.023 0.000 1.056 282 L CA -0.775 54.077 54.840 0.021 0.000 0.804 282 L CB 1.813 43.885 42.059 0.022 0.000 1.203 282 L HN 0.316 nan 8.230 nan 0.000 0.440 283 K N 2.212 122.629 120.400 0.027 0.000 2.583 283 K HA 0.405 4.727 4.320 0.003 0.000 0.260 283 K C -2.403 174.218 176.600 0.034 0.000 0.931 283 K CA -0.527 55.777 56.287 0.028 0.000 0.849 283 K CB 1.872 34.387 32.500 0.025 0.000 1.347 283 K HN 0.350 nan 8.250 nan 0.000 0.425 284 V N 2.794 122.730 119.914 0.036 0.000 2.513 284 V HA 0.431 4.553 4.120 0.003 0.000 0.299 284 V C -0.472 175.646 176.094 0.041 0.000 1.035 284 V CA -0.459 61.866 62.300 0.042 0.000 0.889 284 V CB 1.492 33.343 31.823 0.046 0.000 0.988 284 V HN 0.881 nan 8.190 nan 0.000 0.440 285 E N 2.755 122.982 120.200 0.044 0.000 3.117 285 E HA 0.642 4.994 4.350 0.003 0.000 0.262 285 E C -0.270 176.359 176.600 0.049 0.000 1.202 285 E CA -0.584 55.842 56.400 0.042 0.000 0.853 285 E CB 1.200 30.923 29.700 0.037 0.000 1.426 285 E HN 0.825 nan 8.360 nan 0.000 0.387 286 G N 2.826 111.658 108.800 0.054 0.000 3.163 286 G HA2 0.148 4.110 3.960 0.003 0.000 0.266 286 G HA3 0.148 4.110 3.960 0.003 0.000 0.266 286 G C -0.197 174.742 174.900 0.066 0.000 3.692 286 G CA -0.875 44.263 45.100 0.062 0.000 0.490 286 G HN 0.473 nan 8.290 nan 0.000 0.318 287 L N -0.616 120.643 121.223 0.061 0.000 2.672 287 L HA 0.521 4.863 4.340 0.003 0.000 0.238 287 L C 0.313 177.218 176.870 0.060 0.000 1.392 287 L CA -0.411 54.464 54.840 0.058 0.000 1.238 287 L CB -0.233 41.860 42.059 0.057 0.000 1.548 287 L HN 0.025 nan 8.230 nan 0.000 0.423 288 K N 1.835 122.282 120.400 0.078 0.000 2.262 288 K HA 0.670 4.992 4.320 0.003 0.000 0.282 288 K C 0.237 176.861 176.600 0.041 0.000 1.066 288 K CA 0.005 56.356 56.287 0.106 0.000 0.901 288 K CB 1.785 34.393 32.500 0.181 0.000 1.089 288 K HN 0.672 nan 8.250 nan 0.000 0.476 289 G N 2.057 110.788 108.800 -0.114 0.000 2.650 289 G HA2 0.428 4.390 3.960 0.003 0.000 0.310 289 G HA3 0.428 4.390 3.960 0.003 0.000 0.310 289 G C -1.668 172.874 174.900 -0.597 0.000 1.270 289 G CA -0.617 44.187 45.100 -0.493 0.000 0.810 289 G HN 0.445 nan 8.290 nan 0.000 0.493 290 R N -0.607 119.518 120.500 -0.624 0.000 2.807 290 R HA 0.590 4.932 4.340 0.003 0.000 0.276 290 R C -1.118 174.978 176.300 -0.339 0.000 0.979 290 R CA -0.685 55.146 56.100 -0.449 0.000 0.928 290 R CB 1.103 31.081 30.300 -0.537 0.000 1.191 290 R HN 0.547 nan 8.270 nan 0.000 0.471 291 H N 3.554 122.429 119.070 -0.325 0.000 2.517 291 H HA 0.317 4.875 4.556 0.003 0.000 0.317 291 H C -0.863 174.002 175.328 -0.773 0.000 1.080 291 H CA 0.054 55.572 56.048 -0.884 0.000 1.301 291 H CB 0.996 30.471 29.762 -0.479 0.000 1.425 291 H HN 0.644 nan 8.280 nan 0.000 0.471 292 Y N 0.149 119.882 120.300 -0.945 0.000 2.689 292 Y HA 0.591 5.143 4.550 0.003 0.000 0.333 292 Y C -1.305 174.257 175.900 -0.564 0.000 1.208 292 Y CA -1.358 56.260 58.100 -0.802 0.000 1.055 292 Y CB 1.704 39.979 38.460 -0.307 0.000 1.304 292 Y HN 0.496 nan 8.280 nan 0.000 0.455 293 R N 1.086 121.365 120.500 -0.368 0.000 2.535 293 R HA 0.614 4.956 4.340 0.003 0.000 0.274 293 R C -1.713 174.553 176.300 -0.056 0.000 1.090 293 R CA -0.404 55.620 56.100 -0.126 0.000 0.930 293 R CB 2.030 32.367 30.300 0.061 0.000 1.223 293 R HN 1.065 nan 8.270 nan 0.000 0.441 294 T N 0.221 114.753 114.554 -0.038 0.000 2.859 294 T HA 0.721 5.073 4.350 0.003 0.000 0.281 294 T C -0.324 174.317 174.700 -0.098 0.000 1.005 294 T CA -0.615 61.454 62.100 -0.051 0.000 1.025 294 T CB 1.650 70.516 68.868 -0.004 0.000 0.977 294 T HN 0.591 nan 8.240 nan 0.000 0.458 295 S N 0.605 116.246 115.700 -0.099 0.000 2.579 295 S HA 0.800 5.272 4.470 0.003 0.000 0.272 295 S C -1.283 173.195 174.600 -0.203 0.000 1.141 295 S CA -0.883 57.234 58.200 -0.139 0.000 0.843 295 S CB 1.769 64.946 63.200 -0.039 0.000 1.122 295 S HN 1.284 nan 8.310 nan 0.000 0.468 296 V N 1.331 121.060 119.914 -0.309 0.000 2.808 296 V HA 0.845 4.967 4.120 0.003 0.000 0.308 296 V C -1.067 174.850 176.094 -0.295 0.000 1.099 296 V CA -0.166 61.870 62.300 -0.440 0.000 0.920 296 V CB 1.678 32.922 31.823 -0.965 0.000 1.014 296 V HN 1.618 nan 8.190 nan 0.000 0.425 297 V N 4.155 123.914 119.914 -0.258 0.000 3.040 297 V HA 0.693 4.815 4.120 0.003 0.000 0.312 297 V C -0.351 175.808 176.094 0.108 0.000 1.115 297 V CA -1.103 61.132 62.300 -0.108 0.000 0.998 297 V CB 1.886 33.490 31.823 -0.365 0.000 1.042 297 V HN 0.862 nan 8.190 nan 0.000 0.433 298 L N 3.271 124.650 121.223 0.260 0.000 2.483 298 L HA 0.316 4.658 4.340 0.003 0.000 0.276 298 L C -1.184 175.753 176.870 0.112 0.000 1.213 298 L CA -1.048 53.962 54.840 0.285 0.000 0.843 298 L CB 1.156 43.316 42.059 0.168 0.000 1.107 298 L HN 0.612 nan 8.230 nan 0.000 0.487 299 P HA 0.057 nan 4.420 nan 0.000 0.249 299 P C 0.337 177.900 177.300 0.438 0.000 1.241 299 P CA 0.574 63.671 63.100 -0.005 0.000 0.781 299 P CB 0.449 31.924 31.700 -0.376 0.000 1.088 300 G N -0.871 108.166 108.800 0.395 0.000 2.614 300 G HA2 0.010 3.973 3.960 0.003 0.000 0.223 300 G HA3 0.010 3.973 3.960 0.003 0.000 0.223 300 G C -0.833 174.144 174.900 0.129 0.000 1.171 300 G CA -0.722 44.576 45.100 0.331 0.000 0.938 300 G HN 0.087 nan 8.290 nan 0.000 0.561 301 V N 1.086 120.919 119.914 -0.134 0.000 2.384 301 V HA 0.750 4.872 4.120 0.003 0.000 0.287 301 V C 0.398 176.313 176.094 -0.297 0.000 1.020 301 V CA -1.045 61.011 62.300 -0.406 0.000 0.850 301 V CB 1.651 33.092 31.823 -0.637 0.000 0.987 301 V HN 0.621 nan 8.190 nan 0.000 0.436 302 L N 5.345 126.453 121.223 -0.192 0.000 2.357 302 L HA 0.749 5.091 4.340 0.003 0.000 0.273 302 L C -0.347 176.485 176.870 -0.062 0.000 1.080 302 L CA -0.052 54.748 54.840 -0.066 0.000 0.803 302 L CB 1.353 43.480 42.059 0.113 0.000 1.174 302 L HN 0.834 nan 8.230 nan 0.000 0.443 303 M N 5.172 124.745 119.600 -0.045 0.000 2.263 303 M HA 0.564 5.046 4.480 0.003 0.000 0.295 303 M C -1.870 174.347 176.300 -0.138 0.000 1.028 303 M CA -0.628 54.632 55.300 -0.066 0.000 0.921 303 M CB 1.768 34.423 32.600 0.092 0.000 1.601 303 M HN 0.342 nan 8.290 nan 0.000 0.440 304 V N 4.443 124.215 119.914 -0.237 0.000 2.284 304 V HA 0.328 4.450 4.120 0.003 0.000 0.274 304 V C -0.345 175.611 176.094 -0.230 0.000 1.023 304 V CA -0.682 61.488 62.300 -0.217 0.000 0.808 304 V CB 0.845 32.480 31.823 -0.313 0.000 1.035 304 V HN 0.884 nan 8.190 nan 0.000 0.445 305 E N 2.939 122.982 120.200 -0.262 0.000 2.415 305 E HA 0.117 4.469 4.350 0.003 0.000 0.262 305 E C 0.654 176.944 176.600 -0.516 0.000 1.038 305 E CA 0.014 56.183 56.400 -0.386 0.000 0.921 305 E CB 0.126 29.559 29.700 -0.444 0.000 0.950 305 E HN 0.678 nan 8.360 nan 0.000 0.438 306 N N 1.326 119.750 118.700 -0.460 0.000 2.740 306 N HA -0.172 4.570 4.740 0.003 0.000 0.248 306 N C -1.910 173.494 175.510 -0.178 0.000 1.062 306 N CA 0.642 53.452 53.050 -0.400 0.000 0.704 306 N CB -0.443 37.597 38.487 -0.745 0.000 0.968 306 N HN 0.570 nan 8.380 nan 0.000 0.547 307 W N 0.245 121.342 121.300 -0.338 0.000 2.998 307 W HA 0.432 5.094 4.660 0.004 0.000 0.335 307 W C -2.388 173.947 176.519 -0.306 0.000 1.110 307 W CA -1.680 55.476 57.345 -0.316 0.000 1.230 307 W CB 1.679 30.926 29.460 -0.354 0.000 1.405 307 W HN -0.076 nan 8.180 nan 0.000 0.493 308 P HA 0.048 nan 4.420 nan 0.000 0.245 308 P C -0.355 176.568 177.300 -0.629 0.000 1.206 308 P CA 1.147 63.477 63.100 -1.283 0.000 0.781 308 P CB 1.262 32.292 31.700 -1.117 0.000 0.994 309 E N -0.557 119.434 120.200 -0.348 0.000 2.446 309 E HA 0.272 4.624 4.350 0.003 0.000 0.276 309 E C -0.678 175.844 176.600 -0.129 0.000 0.969 309 E CA -0.968 55.341 56.400 -0.153 0.000 0.800 309 E CB 1.420 31.126 29.700 0.009 0.000 1.341 309 E HN -0.027 nan 8.360 nan 0.000 0.460 310 E N 0.481 120.611 120.200 -0.116 0.000 2.442 310 E HA -0.016 4.336 4.350 0.003 0.000 0.262 310 E C -0.483 175.999 176.600 -0.198 0.000 1.004 310 E CA 0.820 57.082 56.400 -0.231 0.000 0.928 310 E CB 0.097 29.591 29.700 -0.344 0.000 0.937 310 E HN 0.605 nan 8.360 nan 0.000 0.446 311 H N -1.852 117.212 119.070 -0.010 0.000 3.882 311 H HA -0.174 4.385 4.556 0.004 0.000 0.165 311 H C -0.540 174.741 175.328 -0.080 0.000 0.896 311 H CA 0.509 56.540 56.048 -0.028 0.000 1.243 311 H CB -1.026 28.724 29.762 -0.020 0.000 0.958 311 H HN 0.167 nan 8.280 nan 0.000 0.400 312 V N 1.055 120.960 119.914 -0.015 0.000 2.581 312 V HA 0.604 4.726 4.120 0.003 0.000 0.303 312 V C -0.050 175.977 176.094 -0.112 0.000 1.041 312 V CA -0.364 61.892 62.300 -0.074 0.000 0.907 312 V CB 2.021 33.779 31.823 -0.108 0.000 0.994 312 V HN 0.086 nan 8.190 nan 0.000 0.442 313 V N 4.161 124.007 119.914 -0.113 0.000 2.876 313 V HA 0.583 4.705 4.120 0.003 0.000 0.312 313 V C -0.776 175.166 176.094 -0.254 0.000 1.085 313 V CA -0.387 61.778 62.300 -0.225 0.000 0.945 313 V CB 2.078 33.702 31.823 -0.332 0.000 1.017 313 V HN 1.025 nan 8.190 nan 0.000 0.428 314 Q N 3.918 123.552 119.800 -0.276 0.000 2.316 314 Q HA 0.546 4.888 4.340 0.003 0.000 0.264 314 Q C -2.077 173.721 176.000 -0.337 0.000 0.987 314 Q CA -0.521 55.188 55.803 -0.158 0.000 0.852 314 Q CB 1.762 30.530 28.738 0.051 0.000 1.287 314 Q HN 0.791 nan 8.270 nan 0.000 0.448 315 Y N 1.512 121.839 120.300 0.046 0.000 2.446 315 Y HA 0.437 4.989 4.550 0.003 0.000 0.345 315 Y C -0.351 175.489 175.900 -0.099 0.000 0.984 315 Y CA -0.815 57.215 58.100 -0.117 0.000 1.058 315 Y CB 2.181 40.548 38.460 -0.155 0.000 1.220 315 Y HN 0.536 nan 8.280 nan 0.000 0.455 316 E N 2.621 122.745 120.200 -0.126 0.000 2.293 316 E HA 0.328 4.680 4.350 0.003 0.000 0.270 316 E C -1.489 174.851 176.600 -0.433 0.000 0.879 316 E CA -0.884 55.433 56.400 -0.138 0.000 0.756 316 E CB 2.589 32.275 29.700 -0.024 0.000 1.208 316 E HN 0.489 nan 8.360 nan 0.000 0.428 317 W N 1.100 122.160 121.300 -0.399 0.000 2.882 317 W HA 0.380 5.042 4.660 0.004 0.000 0.345 317 W C -0.938 175.252 176.519 -0.548 0.000 1.125 317 W CA -0.654 56.496 57.345 -0.326 0.000 1.167 317 W CB 1.667 30.983 29.460 -0.240 0.000 1.431 317 W HN 0.605 nan 8.180 nan 0.000 0.543 318 Y N 0.672 121.284 120.300 0.520 0.000 2.535 318 Y HA 0.249 4.801 4.550 0.004 0.000 0.351 318 Y C 0.133 176.247 175.900 0.356 0.000 1.050 318 Y CA -0.711 57.678 58.100 0.481 0.000 1.168 318 Y CB 0.143 38.815 38.460 0.354 0.000 1.116 318 Y HN -0.153 nan 8.280 nan 0.000 0.654 319 V N 4.811 124.917 119.914 0.320 0.000 2.479 319 V HA 0.136 4.258 4.120 0.003 0.000 0.281 319 V C -1.912 174.132 176.094 -0.084 0.000 1.031 319 V CA -1.666 60.624 62.300 -0.016 0.000 1.038 319 V CB 0.424 32.170 31.823 -0.129 0.000 0.981 319 V HN 0.326 nan 8.190 nan 0.000 0.478 320 P HA 0.248 nan 4.420 nan 0.000 0.271 320 P C 0.444 177.649 177.300 -0.158 0.000 1.216 320 P CA 0.131 63.096 63.100 -0.225 0.000 0.771 320 P CB 1.480 32.864 31.700 -0.527 0.000 0.864 321 I N 1.173 121.720 120.570 -0.039 0.000 3.132 321 I HA 0.039 4.211 4.170 0.003 0.000 0.255 321 I C 1.509 177.638 176.117 0.021 0.000 1.118 321 I CA 0.985 62.294 61.300 0.014 0.000 1.463 321 I CB -0.054 37.978 38.000 0.054 0.000 1.356 321 I HN 0.417 nan 8.210 nan 0.000 0.463 322 T N -2.709 111.787 114.554 -0.096 0.000 2.633 322 T HA 0.167 4.519 4.350 0.003 0.000 0.262 322 T C 0.263 174.532 174.700 -0.719 0.000 0.920 322 T CA -0.246 61.617 62.100 -0.396 0.000 1.062 322 T CB 0.961 69.646 68.868 -0.305 0.000 1.390 322 T HN 0.220 nan 8.240 nan 0.000 0.549 323 D N -0.123 119.474 120.400 -1.339 0.000 2.355 323 D HA 0.020 4.662 4.640 0.003 0.000 0.218 323 D C 0.607 176.760 176.300 -0.244 0.000 1.004 323 D CA 0.557 54.025 54.000 -0.887 0.000 0.880 323 D CB -0.209 39.880 40.800 -1.184 0.000 0.911 323 D HN 0.723 nan 8.370 nan 0.000 0.528 324 D N -0.279 119.991 120.400 -0.216 0.000 2.556 324 D HA 0.031 4.673 4.640 0.003 0.000 0.237 324 D C -0.099 176.184 176.300 -0.028 0.000 1.296 324 D CA -0.218 53.721 54.000 -0.102 0.000 0.807 324 D CB -0.101 40.521 40.800 -0.298 0.000 1.084 324 D HN 0.110 nan 8.370 nan 0.000 0.510 325 T N -2.137 112.405 114.554 -0.019 0.000 2.883 325 T HA 0.641 4.993 4.350 0.003 0.000 0.301 325 T C -0.719 174.021 174.700 0.067 0.000 1.158 325 T CA -0.805 61.283 62.100 -0.021 0.000 1.007 325 T CB 2.534 71.354 68.868 -0.081 0.000 1.186 325 T HN 0.336 nan 8.240 nan 0.000 0.499 326 H N -0.155 118.873 119.070 -0.069 0.000 3.037 326 H HA 0.668 5.226 4.556 0.004 0.000 0.355 326 H C -1.694 173.590 175.328 -0.073 0.000 1.263 326 H CA -0.739 55.302 56.048 -0.012 0.000 1.129 326 H CB 1.817 31.669 29.762 0.150 0.000 1.861 326 H HN 0.656 nan 8.280 nan 0.000 0.546 327 E N 1.520 121.682 120.200 -0.065 0.000 2.081 327 E HA 0.185 4.537 4.350 0.003 0.000 0.276 327 E C -1.620 175.063 176.600 0.138 0.000 0.950 327 E CA -0.712 55.556 56.400 -0.221 0.000 0.776 327 E CB 0.280 29.598 29.700 -0.636 0.000 1.094 327 E HN 0.437 nan 8.360 nan 0.000 0.402 328 Y N 5.184 125.457 120.300 -0.045 0.000 2.404 328 Y HA 0.391 4.944 4.550 0.004 0.000 0.344 328 Y C -1.336 174.590 175.900 0.044 0.000 0.995 328 Y CA -0.933 57.232 58.100 0.109 0.000 1.201 328 Y CB 0.259 38.774 38.460 0.092 0.000 1.151 328 Y HN 0.479 nan 8.280 nan 0.000 0.517 329 W N 5.476 126.507 121.300 -0.449 0.000 2.469 329 W HA 0.508 5.170 4.660 0.003 0.000 0.320 329 W C -0.512 175.700 176.519 -0.512 0.000 1.086 329 W CA -0.826 56.311 57.345 -0.347 0.000 1.211 329 W CB 1.270 30.668 29.460 -0.104 0.000 1.298 329 W HN 0.500 nan 8.180 nan 0.000 0.525 330 E N 4.726 124.859 120.200 -0.112 0.000 2.316 330 E HA 0.423 4.775 4.350 0.003 0.000 0.254 330 E C -1.178 175.560 176.600 0.231 0.000 0.902 330 E CA -0.393 55.983 56.400 -0.040 0.000 0.801 330 E CB 0.696 30.278 29.700 -0.196 0.000 1.270 330 E HN 0.564 nan 8.360 nan 0.000 0.414 331 I N 0.994 121.773 120.570 0.347 0.000 2.934 331 I HA 0.596 4.768 4.170 0.003 0.000 0.306 331 I C -1.463 174.848 176.117 0.323 0.000 1.110 331 I CA -1.232 60.301 61.300 0.388 0.000 1.019 331 I CB 1.897 40.220 38.000 0.539 0.000 1.227 331 I HN 0.328 nan 8.210 nan 0.000 0.434 332 L N 4.790 126.194 121.223 0.302 0.000 2.341 332 L HA 0.715 5.057 4.340 0.003 0.000 0.278 332 L C -0.792 176.321 176.870 0.405 0.000 1.005 332 L CA -1.008 54.003 54.840 0.284 0.000 0.818 332 L CB 2.034 44.260 42.059 0.279 0.000 1.259 332 L HN 0.430 nan 8.230 nan 0.000 0.418 333 V N 3.107 123.203 119.914 0.303 0.000 2.680 333 V HA 0.659 4.781 4.120 0.003 0.000 0.309 333 V C -0.421 175.685 176.094 0.020 0.000 1.052 333 V CA -0.722 61.737 62.300 0.266 0.000 0.908 333 V CB 2.295 34.316 31.823 0.329 0.000 1.001 333 V HN 0.789 nan 8.190 nan 0.000 0.431 334 R N 2.108 122.484 120.500 -0.207 0.000 2.566 334 R HA 0.624 4.966 4.340 0.003 0.000 0.271 334 R C -2.015 174.119 176.300 -0.277 0.000 1.071 334 R CA -0.522 55.320 56.100 -0.430 0.000 0.915 334 R CB 2.247 31.873 30.300 -1.124 0.000 1.228 334 R HN 0.511 nan 8.270 nan 0.000 0.449 335 V N 3.823 123.646 119.914 -0.151 0.000 2.455 335 V HA 0.219 4.341 4.120 0.003 0.000 0.273 335 V C -0.338 175.696 176.094 -0.098 0.000 1.045 335 V CA -0.168 62.083 62.300 -0.080 0.000 0.976 335 V CB 0.931 32.732 31.823 -0.037 0.000 0.993 335 V HN 0.728 nan 8.190 nan 0.000 0.475 336 C N 7.730 127.001 119.300 -0.049 0.000 2.409 336 C HA 0.349 4.811 4.460 0.003 0.000 0.297 336 C C -1.008 173.988 174.990 0.011 0.000 1.083 336 C CA -0.909 58.102 59.018 -0.013 0.000 1.515 336 C CB 0.806 28.573 27.740 0.044 0.000 1.869 336 C HN 0.702 nan 8.230 nan 0.000 0.413 337 P HA -0.066 nan 4.420 nan 0.000 0.216 337 P C 0.833 178.144 177.300 0.018 0.000 1.153 337 P CA 1.521 64.626 63.100 0.007 0.000 0.848 337 P CB 0.089 31.788 31.700 -0.003 0.000 0.787 338 T N -4.393 110.175 114.554 0.022 0.000 2.940 338 T HA 0.302 4.655 4.350 0.003 0.000 0.288 338 T C 0.842 175.568 174.700 0.043 0.000 1.033 338 T CA -0.698 61.419 62.100 0.028 0.000 1.033 338 T CB 1.401 70.283 68.868 0.022 0.000 1.079 338 T HN -0.216 nan 8.240 nan 0.000 0.496 339 D N 0.022 120.447 120.400 0.041 0.000 2.190 339 D HA -0.154 4.488 4.640 0.003 0.000 0.200 339 D C 1.699 178.034 176.300 0.058 0.000 0.992 339 D CA 1.250 55.280 54.000 0.050 0.000 0.854 339 D CB 0.043 40.867 40.800 0.039 0.000 0.936 339 D HN 0.686 nan 8.370 nan 0.000 0.462 340 E N -0.086 120.143 120.200 0.047 0.000 2.107 340 E HA -0.121 4.231 4.350 0.003 0.000 0.191 340 E C 1.507 178.148 176.600 0.068 0.000 0.982 340 E CA 0.703 57.131 56.400 0.047 0.000 0.809 340 E CB 0.051 29.768 29.700 0.029 0.000 0.756 340 E HN 0.396 nan 8.360 nan 0.000 0.459 341 D N 0.266 120.706 120.400 0.067 0.000 2.144 341 D HA -0.121 4.521 4.640 0.003 0.000 0.200 341 D C 1.984 178.376 176.300 0.153 0.000 0.978 341 D CA 0.730 54.780 54.000 0.084 0.000 0.833 341 D CB -0.135 40.693 40.800 0.046 0.000 0.961 341 D HN 0.132 nan 8.370 nan 0.000 0.470 342 R N 0.705 121.297 120.500 0.153 0.000 2.092 342 R HA -0.014 4.328 4.340 0.003 0.000 0.231 342 R C 2.193 178.640 176.300 0.245 0.000 1.119 342 R CA 0.748 56.983 56.100 0.225 0.000 0.970 342 R CB 0.004 30.402 30.300 0.164 0.000 0.864 342 R HN 0.189 nan 8.270 nan 0.000 0.440 343 K N 0.467 120.967 120.400 0.168 0.000 2.097 343 K HA -0.056 4.266 4.320 0.003 0.000 0.205 343 K C 2.008 178.720 176.600 0.185 0.000 1.050 343 K CA 0.812 57.189 56.287 0.151 0.000 0.938 343 K CB 0.086 32.642 32.500 0.094 0.000 0.718 343 K HN -0.007 nan 8.250 nan 0.000 0.442 344 K N 0.416 120.926 120.400 0.184 0.000 2.057 344 K HA -0.112 4.210 4.320 0.003 0.000 0.206 344 K C 1.987 178.777 176.600 0.317 0.000 1.050 344 K CA 0.997 57.403 56.287 0.198 0.000 0.935 344 K CB -0.317 32.274 32.500 0.152 0.000 0.715 344 K HN 0.101 nan 8.250 nan 0.000 0.439 345 F N 2.630 122.684 119.950 0.173 0.000 2.146 345 F HA -0.162 4.367 4.527 0.003 0.000 0.298 345 F C 2.545 178.469 175.800 0.206 0.000 1.096 345 F CA 1.385 59.523 58.000 0.230 0.000 1.275 345 F CB -0.488 38.669 39.000 0.263 0.000 1.008 345 F HN 0.019 nan 8.300 nan 0.000 0.480 346 Q N -0.558 119.315 119.800 0.123 0.000 2.084 346 Q HA -0.266 4.076 4.340 0.003 0.000 0.202 346 Q C 2.163 178.095 176.000 -0.113 0.000 0.978 346 Q CA 2.167 57.873 55.803 -0.162 0.000 0.844 346 Q CB -1.065 27.681 28.738 0.013 0.000 0.898 346 Q HN 0.571 nan 8.270 nan 0.000 0.426 347 Y N 0.272 120.538 120.300 -0.056 0.000 2.114 347 Y HA -0.162 4.390 4.550 0.003 0.000 0.284 347 Y C 2.391 178.236 175.900 -0.091 0.000 1.143 347 Y CA 2.165 60.253 58.100 -0.020 0.000 1.135 347 Y CB -0.148 38.344 38.460 0.054 0.000 0.980 347 Y HN 0.092 nan 8.280 nan 0.000 0.499 348 R N -1.173 119.336 120.500 0.016 0.000 2.152 348 R HA -0.220 4.122 4.340 0.003 0.000 0.232 348 R C 2.134 178.056 176.300 -0.631 0.000 1.117 348 R CA 1.561 57.487 56.100 -0.290 0.000 0.981 348 R CB -0.624 29.517 30.300 -0.264 0.000 0.870 348 R HN 0.555 nan 8.270 nan 0.000 0.451 349 Y N 1.183 121.154 120.300 -0.548 0.000 2.153 349 Y HA -0.165 4.387 4.550 0.003 0.000 0.289 349 Y C 1.623 177.262 175.900 -0.435 0.000 1.127 349 Y CA 1.837 59.681 58.100 -0.426 0.000 1.131 349 Y CB -0.222 37.880 38.460 -0.598 0.000 0.995 349 Y HN 0.067 nan 8.280 nan 0.000 0.505 350 D N -0.788 119.269 120.400 -0.572 0.000 2.123 350 D HA -0.183 4.459 4.640 0.003 0.000 0.196 350 D C 1.298 177.065 176.300 -0.890 0.000 0.992 350 D CA 1.822 55.361 54.000 -0.768 0.000 0.833 350 D CB -0.323 39.954 40.800 -0.872 0.000 0.954 350 D HN 0.557 nan 8.370 nan 0.000 0.455 351 H N -1.746 117.011 119.070 -0.521 0.000 2.528 351 H HA 0.248 4.806 4.556 0.003 0.000 0.282 351 H C 1.273 176.388 175.328 -0.355 0.000 1.097 351 H CA 0.007 55.787 56.048 -0.446 0.000 1.121 351 H CB 1.052 30.462 29.762 -0.586 0.000 1.590 351 H HN 0.093 nan 8.280 nan 0.000 0.553 352 M N -1.048 118.358 119.600 -0.325 0.000 1.873 352 M HA -0.025 4.457 4.480 0.003 0.000 0.175 352 M C 0.865 177.062 176.300 -0.171 0.000 1.745 352 M CA 0.389 55.532 55.300 -0.262 0.000 0.885 352 M CB -0.420 31.960 32.600 -0.367 0.000 1.557 352 M HN -0.085 nan 8.290 nan 0.000 0.613 353 Y N 1.823 122.003 120.300 -0.200 0.000 2.097 353 Y HA -0.165 4.387 4.550 0.004 0.000 0.282 353 Y C 2.532 178.268 175.900 -0.274 0.000 1.152 353 Y CA 2.150 60.141 58.100 -0.181 0.000 1.136 353 Y CB -1.395 37.029 38.460 -0.060 0.000 0.975 353 Y HN 0.352 nan 8.280 nan 0.000 0.498 354 K N 0.213 120.351 120.400 -0.437 0.000 2.009 354 K HA -0.158 4.164 4.320 0.003 0.000 0.210 354 K C -0.679 175.827 176.600 -0.156 0.000 1.049 354 K CA 1.876 57.864 56.287 -0.497 0.000 0.929 354 K CB -1.109 30.866 32.500 -0.875 0.000 0.714 354 K HN 0.213 nan 8.250 nan 0.000 0.440 355 P HA -0.125 nan 4.420 nan 0.000 0.217 355 P C 1.322 178.659 177.300 0.062 0.000 1.151 355 P CA 1.368 64.470 63.100 0.002 0.000 0.828 355 P CB 0.103 31.771 31.700 -0.055 0.000 0.788 356 L N -1.758 119.486 121.223 0.035 0.000 2.408 356 L HA 0.080 4.422 4.340 0.003 0.000 0.215 356 L C 2.539 179.503 176.870 0.156 0.000 1.081 356 L CA 0.643 55.531 54.840 0.081 0.000 0.840 356 L CB -0.362 41.707 42.059 0.017 0.000 1.002 356 L HN 0.024 nan 8.230 nan 0.000 0.468 357 C N -0.791 118.590 119.300 0.135 0.000 2.598 357 C HA 0.094 4.556 4.460 0.003 0.000 0.291 357 C C 2.513 177.661 174.990 0.262 0.000 1.437 357 C CA -0.324 58.814 59.018 0.201 0.000 1.864 357 C CB -0.438 27.360 27.740 0.097 0.000 2.068 357 C HN 0.302 nan 8.230 nan 0.000 0.618 358 L N 0.295 121.599 121.223 0.135 0.000 2.046 358 L HA -0.076 4.266 4.340 0.003 0.000 0.208 358 L C 0.713 177.596 176.870 0.021 0.000 1.077 358 L CA 1.420 56.297 54.840 0.061 0.000 0.747 358 L CB -0.811 41.195 42.059 -0.087 0.000 0.896 358 L HN 0.526 nan 8.230 nan 0.000 0.432 359 H N -0.934 118.223 119.070 0.144 0.000 2.459 359 H HA 0.445 5.003 4.556 0.003 0.000 0.332 359 H C 0.666 176.092 175.328 0.163 0.000 1.094 359 H CA 0.411 56.539 56.048 0.133 0.000 1.224 359 H CB 1.697 31.499 29.762 0.066 0.000 1.449 359 H HN 0.232 nan 8.280 nan 0.000 0.484 360 G N 3.052 112.042 108.800 0.317 0.000 4.240 360 G HA2 -0.334 3.628 3.960 0.003 0.000 0.254 360 G HA3 -0.334 3.628 3.960 0.003 0.000 0.254 360 G C 1.012 176.109 174.900 0.328 0.000 1.712 360 G CA 0.360 45.625 45.100 0.274 0.000 1.374 360 G HN 0.504 nan 8.290 nan 0.000 0.631 361 F N 2.661 122.755 119.950 0.241 0.000 2.026 361 F HA 0.009 4.538 4.527 0.004 0.000 0.296 361 F C 2.534 178.547 175.800 0.355 0.000 1.133 361 F CA 2.878 61.057 58.000 0.299 0.000 1.188 361 F CB -0.484 38.663 39.000 0.246 0.000 0.968 361 F HN 0.342 nan 8.300 nan 0.000 0.476 362 N N -0.023 118.960 118.700 0.471 0.000 2.381 362 N HA -0.151 4.591 4.740 0.003 0.000 0.182 362 N C 1.187 176.818 175.510 0.202 0.000 1.025 362 N CA 1.025 54.281 53.050 0.343 0.000 0.888 362 N CB -0.217 38.505 38.487 0.392 0.000 0.965 362 N HN 0.251 nan 8.380 nan 0.000 0.438 363 D N -0.301 120.233 120.400 0.222 0.000 2.178 363 D HA -0.061 4.581 4.640 0.003 0.000 0.201 363 D C 1.700 178.095 176.300 0.160 0.000 0.980 363 D CA 0.829 54.935 54.000 0.176 0.000 0.842 363 D CB -0.179 40.800 40.800 0.299 0.000 0.948 363 D HN 0.109 nan 8.370 nan 0.000 0.472 364 S N 0.499 116.282 115.700 0.139 0.000 2.382 364 S HA -0.129 4.343 4.470 0.003 0.000 0.228 364 S C 1.405 175.979 174.600 -0.043 0.000 1.027 364 S CA 0.908 59.135 58.200 0.046 0.000 0.991 364 S CB -0.076 63.032 63.200 -0.153 0.000 0.823 364 S HN 0.260 nan 8.310 nan 0.000 0.469 365 D N 1.363 121.727 120.400 -0.060 0.000 2.144 365 D HA -0.033 4.609 4.640 0.003 0.000 0.200 365 D C 1.927 178.128 176.300 -0.165 0.000 0.978 365 D CA 0.366 54.303 54.000 -0.105 0.000 0.833 365 D CB -0.348 40.436 40.800 -0.026 0.000 0.961 365 D HN 0.220 nan 8.370 nan 0.000 0.470 366 L N 0.208 121.301 121.223 -0.218 0.000 2.012 366 L HA -0.234 4.108 4.340 0.003 0.000 0.210 366 L C 1.997 178.654 176.870 -0.356 0.000 1.073 366 L CA 1.750 56.362 54.840 -0.379 0.000 0.748 366 L CB -0.647 41.105 42.059 -0.512 0.000 0.891 366 L HN 0.100 nan 8.230 nan 0.000 0.431 367 Y N -0.292 119.986 120.300 -0.036 0.000 2.395 367 Y HA -0.034 4.518 4.550 0.003 0.000 0.293 367 Y C 2.638 178.508 175.900 -0.050 0.000 1.123 367 Y CA 0.804 58.889 58.100 -0.025 0.000 1.227 367 Y CB -0.510 37.937 38.460 -0.021 0.000 1.012 367 Y HN 0.281 nan 8.280 nan 0.000 0.552 368 A N 0.812 123.653 122.820 0.035 0.000 1.902 368 A HA -0.200 4.122 4.320 0.003 0.000 0.217 368 A C 2.188 179.734 177.584 -0.064 0.000 1.181 368 A CA 1.587 53.605 52.037 -0.032 0.000 0.623 368 A CB -0.509 18.437 19.000 -0.090 0.000 0.818 368 A HN 0.400 nan 8.150 nan 0.000 0.443 369 R N -0.427 120.010 120.500 -0.104 0.000 2.073 369 R HA -0.127 4.215 4.340 0.003 0.000 0.234 369 R C 2.207 178.480 176.300 -0.046 0.000 1.134 369 R CA 1.567 57.594 56.100 -0.122 0.000 0.952 369 R CB -0.357 29.850 30.300 -0.154 0.000 0.850 369 R HN 0.662 nan 8.270 nan 0.000 0.433 370 E N 0.510 120.711 120.200 0.002 0.000 2.051 370 E HA -0.180 4.172 4.350 0.003 0.000 0.192 370 E C 2.025 178.660 176.600 0.059 0.000 0.991 370 E CA 1.159 57.595 56.400 0.061 0.000 0.799 370 E CB -0.112 29.652 29.700 0.107 0.000 0.748 370 E HN 0.377 nan 8.360 nan 0.000 0.449 371 A N 0.843 123.693 122.820 0.049 0.000 2.131 371 A HA -0.177 4.145 4.320 0.003 0.000 0.220 371 A C 2.006 179.610 177.584 0.034 0.000 1.158 371 A CA 1.345 53.403 52.037 0.035 0.000 0.665 371 A CB -0.418 18.593 19.000 0.018 0.000 0.795 371 A HN 0.308 nan 8.150 nan 0.000 0.460 372 M N -1.489 118.134 119.600 0.039 0.000 2.492 372 M HA 0.000 4.482 4.480 0.003 0.000 0.255 372 M C 1.546 177.961 176.300 0.192 0.000 1.139 372 M CA 0.458 55.816 55.300 0.095 0.000 1.096 372 M CB 0.069 32.694 32.600 0.043 0.000 1.360 372 M HN 0.303 nan 8.290 nan 0.000 0.480 373 Q N 0.945 120.818 119.800 0.122 0.000 2.096 373 Q HA -0.181 4.161 4.340 0.003 0.000 0.204 373 Q C 1.318 177.441 176.000 0.206 0.000 0.982 373 Q CA 1.956 57.848 55.803 0.149 0.000 0.850 373 Q CB -0.886 27.913 28.738 0.102 0.000 0.901 373 Q HN 0.720 nan 8.270 nan 0.000 0.422 374 N N -0.112 118.688 118.700 0.166 0.000 2.205 374 N HA -0.149 4.593 4.740 0.003 0.000 0.186 374 N C 1.506 177.129 175.510 0.187 0.000 1.015 374 N CA 0.548 53.695 53.050 0.162 0.000 0.862 374 N CB -0.179 38.374 38.487 0.110 0.000 0.986 374 N HN 0.084 nan 8.380 nan 0.000 0.429 375 F N 0.399 120.330 119.950 -0.030 0.000 2.234 375 F HA -0.110 4.418 4.527 0.002 0.000 0.299 375 F C 1.141 176.723 175.800 -0.364 0.000 1.087 375 F CA 1.215 59.083 58.000 -0.219 0.000 1.340 375 F CB -0.183 38.613 39.000 -0.341 0.000 1.031 375 F HN 0.068 nan 8.300 nan 0.000 0.500 376 Y N -2.889 117.306 120.300 -0.175 0.000 2.503 376 Y HA -0.022 4.531 4.550 0.004 0.000 0.277 376 Y C 2.161 178.018 175.900 -0.073 0.000 1.102 376 Y CA 0.725 58.588 58.100 -0.394 0.000 1.261 376 Y CB -1.018 37.053 38.460 -0.649 0.000 1.096 376 Y HN 0.070 nan 8.280 nan 0.000 0.546 377 Y N 2.123 122.493 120.300 0.117 0.000 2.151 377 Y HA -0.309 4.243 4.550 0.004 0.000 0.284 377 Y C 1.875 177.844 175.900 0.114 0.000 1.166 377 Y CA 1.951 60.128 58.100 0.129 0.000 1.163 377 Y CB -0.110 38.401 38.460 0.086 0.000 0.974 377 Y HN 0.298 nan 8.280 nan 0.000 0.511 378 D N -1.438 118.939 120.400 -0.039 0.000 2.336 378 D HA 0.130 4.772 4.640 0.003 0.000 0.229 378 D C 1.659 177.913 176.300 -0.076 0.000 1.061 378 D CA 0.857 54.797 54.000 -0.100 0.000 0.875 378 D CB -0.102 40.707 40.800 0.015 0.000 0.904 378 D HN 0.496 nan 8.370 nan 0.000 0.525 379 G N -0.596 108.193 108.800 -0.019 0.000 2.258 379 G HA2 -0.376 3.586 3.960 0.003 0.000 0.233 379 G HA3 -0.376 3.586 3.960 0.003 0.000 0.233 379 G C 1.331 176.212 174.900 -0.031 0.000 1.006 379 G CA 0.456 45.611 45.100 0.092 0.000 0.620 379 G HN 0.340 nan 8.290 nan 0.000 0.511 380 T N 1.036 115.468 114.554 -0.203 0.000 2.597 380 T HA -0.083 4.269 4.350 0.003 0.000 0.267 380 T C 2.536 176.793 174.700 -0.738 0.000 1.053 380 T CA 2.709 64.584 62.100 -0.374 0.000 1.165 380 T CB -0.913 67.733 68.868 -0.370 0.000 0.863 380 T HN 1.164 nan 8.240 nan 0.000 0.427 381 G N -0.150 107.806 108.800 -1.407 0.000 2.442 381 G HA2 -0.199 3.763 3.960 0.003 0.000 0.219 381 G HA3 -0.199 3.763 3.960 0.003 0.000 0.219 381 G C 1.210 175.548 174.900 -0.937 0.000 1.141 381 G CA 0.487 44.281 45.100 -2.177 0.000 0.763 381 G HN 0.634 nan 8.290 nan 0.000 0.554 382 W N 0.638 121.822 121.300 -0.194 0.000 2.468 382 W HA 0.111 4.772 4.660 0.003 0.000 0.262 382 W C 1.721 178.280 176.519 0.067 0.000 1.241 382 W CA 0.510 57.927 57.345 0.120 0.000 1.232 382 W CB 0.293 29.833 29.460 0.134 0.000 1.124 382 W HN 0.153 nan 8.180 nan 0.000 0.597 383 D N -1.515 118.943 120.400 0.098 0.000 2.716 383 D HA -0.061 4.581 4.640 0.003 0.000 0.273 383 D C 1.218 177.529 176.300 0.017 0.000 1.024 383 D CA 0.898 54.943 54.000 0.074 0.000 0.944 383 D CB -0.530 40.292 40.800 0.036 0.000 1.186 383 D HN -0.047 nan 8.370 nan 0.000 0.485 384 D N 1.411 121.755 120.400 -0.093 0.000 2.349 384 D HA -0.011 4.631 4.640 0.003 0.000 0.215 384 D C 0.459 176.822 176.300 0.104 0.000 1.016 384 D CA 0.146 54.136 54.000 -0.017 0.000 0.870 384 D CB -0.063 40.721 40.800 -0.026 0.000 0.917 384 D HN 0.483 nan 8.370 nan 0.000 0.524 385 E N 0.799 121.037 120.200 0.065 0.000 2.415 385 E HA 0.016 4.368 4.350 0.003 0.000 0.262 385 E C -0.314 176.386 176.600 0.168 0.000 1.038 385 E CA 0.120 56.664 56.400 0.241 0.000 0.921 385 E CB 0.439 30.277 29.700 0.230 0.000 0.950 385 E HN 0.053 nan 8.360 nan 0.000 0.438 386 Q N 2.947 122.830 119.800 0.139 0.000 2.571 386 Q HA 0.295 4.637 4.340 0.003 0.000 0.243 386 Q C -0.542 175.513 176.000 0.092 0.000 1.055 386 Q CA -0.325 55.537 55.803 0.098 0.000 0.815 386 Q CB 0.975 29.752 28.738 0.065 0.000 1.151 386 Q HN 0.487 nan 8.270 nan 0.000 0.519 387 L N 1.629 122.919 121.223 0.112 0.000 2.464 387 L HA 0.438 4.780 4.340 0.003 0.000 0.264 387 L C 0.641 177.564 176.870 0.088 0.000 1.199 387 L CA -0.505 54.400 54.840 0.107 0.000 0.818 387 L CB 0.294 42.433 42.059 0.134 0.000 1.102 387 L HN 0.265 nan 8.230 nan 0.000 0.473 388 V N -1.540 118.424 119.914 0.083 0.000 3.139 388 V HA 0.621 4.743 4.120 0.003 0.000 0.310 388 V C 0.905 177.048 176.094 0.081 0.000 1.260 388 V CA -0.118 62.225 62.300 0.072 0.000 1.064 388 V CB 0.914 32.773 31.823 0.059 0.000 1.160 388 V HN 0.793 nan 8.190 nan 0.000 0.470 389 A N 0.387 123.247 122.820 0.067 0.000 1.917 389 A HA -0.172 4.150 4.320 0.003 0.000 0.219 389 A C 2.133 179.776 177.584 0.098 0.000 1.182 389 A CA 3.315 55.390 52.037 0.063 0.000 0.633 389 A CB -1.617 17.403 19.000 0.034 0.000 0.819 389 A HN 1.574 nan 8.150 nan 0.000 0.448 390 T N -2.577 112.054 114.554 0.129 0.000 3.007 390 T HA -0.082 4.270 4.350 0.003 0.000 0.270 390 T C 0.837 175.672 174.700 0.224 0.000 1.107 390 T CA 1.271 63.500 62.100 0.214 0.000 1.118 390 T CB -0.332 68.651 68.868 0.191 0.000 0.889 390 T HN 0.400 nan 8.240 nan 0.000 0.506 391 D N 0.604 121.101 120.400 0.163 0.000 2.336 391 D HA 0.136 4.778 4.640 0.003 0.000 0.229 391 D C 1.544 177.956 176.300 0.186 0.000 1.061 391 D CA -0.066 54.028 54.000 0.156 0.000 0.875 391 D CB -0.067 40.806 40.800 0.122 0.000 0.904 391 D HN 0.367 nan 8.370 nan 0.000 0.525 392 I N 0.520 121.215 120.570 0.209 0.000 2.454 392 I HA -0.238 3.934 4.170 0.003 0.000 0.254 392 I C 1.879 178.156 176.117 0.268 0.000 1.156 392 I CA 1.192 62.617 61.300 0.208 0.000 1.433 392 I CB -0.056 38.048 38.000 0.174 0.000 1.082 392 I HN -0.199 nan 8.210 nan 0.000 0.432 393 S N 1.978 117.882 115.700 0.339 0.000 2.344 393 S HA -0.053 4.419 4.470 0.003 0.000 0.217 393 S C -0.344 174.522 174.600 0.444 0.000 1.033 393 S CA 1.794 60.231 58.200 0.395 0.000 1.017 393 S CB -1.591 61.862 63.200 0.421 0.000 0.941 393 S HN 0.448 nan 8.310 nan 0.000 0.430 394 P HA -0.058 nan 4.420 nan 0.000 0.216 394 P C 1.411 178.832 177.300 0.202 0.000 1.150 394 P CA 1.092 64.417 63.100 0.375 0.000 0.837 394 P CB -0.227 31.547 31.700 0.124 0.000 0.786 395 I N -0.110 120.541 120.570 0.135 0.000 2.163 395 I HA -0.215 3.957 4.170 0.003 0.000 0.243 395 I C 2.353 178.531 176.117 0.101 0.000 1.085 395 I CA 1.874 63.223 61.300 0.081 0.000 1.347 395 I CB -1.203 36.904 38.000 0.179 0.000 1.044 395 I HN 0.004 nan 8.210 nan 0.000 0.408 396 T N 0.380 115.033 114.554 0.165 0.000 2.788 396 T HA -0.223 4.129 4.350 0.003 0.000 0.268 396 T C 1.516 176.301 174.700 0.141 0.000 1.044 396 T CA 1.335 63.529 62.100 0.156 0.000 1.139 396 T CB -0.358 68.616 68.868 0.177 0.000 0.867 396 T HN 0.591 nan 8.240 nan 0.000 0.454 397 W N 2.581 123.861 121.300 -0.033 0.000 2.381 397 W HA -0.120 4.542 4.660 0.003 0.000 0.301 397 W C 1.938 178.381 176.519 -0.127 0.000 1.205 397 W CA 0.697 57.987 57.345 -0.092 0.000 1.285 397 W CB -0.297 29.084 29.460 -0.130 0.000 1.133 397 W HN 0.175 nan 8.180 nan 0.000 0.521 398 R N 0.631 120.748 120.500 -0.638 0.000 2.081 398 R HA -0.154 4.189 4.340 0.003 0.000 0.235 398 R C 2.349 178.390 176.300 -0.432 0.000 1.131 398 R CA 1.916 57.387 56.100 -1.049 0.000 0.960 398 R CB -0.424 29.155 30.300 -1.203 0.000 0.856 398 R HN 0.196 nan 8.270 nan 0.000 0.436 399 K N 0.703 121.021 120.400 -0.136 0.000 2.025 399 K HA -0.133 4.190 4.320 0.003 0.000 0.207 399 K C 2.186 178.778 176.600 -0.014 0.000 1.049 399 K CA 1.428 57.727 56.287 0.019 0.000 0.933 399 K CB -0.301 32.256 32.500 0.095 0.000 0.714 399 K HN 0.127 nan 8.250 nan 0.000 0.438 400 L N -0.736 120.481 121.223 -0.010 0.000 2.141 400 L HA 0.056 4.398 4.340 0.003 0.000 0.209 400 L C 2.262 179.134 176.870 0.003 0.000 1.094 400 L CA 1.710 56.615 54.840 0.109 0.000 0.763 400 L CB -0.849 41.309 42.059 0.165 0.000 0.908 400 L HN -0.035 nan 8.230 nan 0.000 0.437 401 A N 0.016 122.644 122.820 -0.321 0.000 1.902 401 A HA -0.132 4.190 4.320 0.003 0.000 0.217 401 A C 2.422 179.838 177.584 -0.281 0.000 1.181 401 A CA 1.918 53.685 52.037 -0.450 0.000 0.623 401 A CB -1.062 17.494 19.000 -0.741 0.000 0.818 401 A HN 0.551 nan 8.150 nan 0.000 0.443 402 S N -0.516 115.123 115.700 -0.102 0.000 2.382 402 S HA -0.154 4.318 4.470 0.003 0.000 0.228 402 S C 2.079 176.609 174.600 -0.116 0.000 1.027 402 S CA 1.493 59.685 58.200 -0.014 0.000 0.991 402 S CB -0.272 62.965 63.200 0.063 0.000 0.823 402 S HN 0.598 nan 8.310 nan 0.000 0.469 403 R N -0.848 119.558 120.500 -0.156 0.000 2.093 403 R HA 0.010 4.352 4.340 0.003 0.000 0.224 403 R C 1.147 177.089 176.300 -0.598 0.000 1.101 403 R CA 1.081 56.965 56.100 -0.362 0.000 0.979 403 R CB -0.077 29.993 30.300 -0.385 0.000 0.877 403 R HN 0.457 nan 8.270 nan 0.000 0.441 404 W N 1.276 122.519 121.300 -0.095 0.000 3.132 404 W HA 0.132 4.794 4.660 0.003 0.000 0.364 404 W C -0.076 176.397 176.519 -0.076 0.000 1.129 404 W CA -0.917 56.391 57.345 -0.061 0.000 1.815 404 W CB -0.107 29.340 29.460 -0.022 0.000 1.099 404 W HN 0.054 nan 8.180 nan 0.000 0.605 405 N N 0.653 119.287 118.700 -0.110 0.000 2.479 405 N HA 0.044 4.786 4.740 0.003 0.000 0.257 405 N C 0.665 176.225 175.510 0.083 0.000 1.232 405 N CA -0.056 52.887 53.050 -0.178 0.000 0.920 405 N CB 0.603 38.490 38.487 -0.999 0.000 1.105 405 N HN 0.052 nan 8.380 nan 0.000 0.444 406 R N 0.837 121.482 120.500 0.241 0.000 2.335 406 R HA 0.252 4.594 4.340 0.003 0.000 0.223 406 R C 0.083 176.454 176.300 0.118 0.000 0.940 406 R CA 0.051 56.198 56.100 0.079 0.000 1.086 406 R CB -0.319 29.885 30.300 -0.159 0.000 1.073 406 R HN 0.821 nan 8.270 nan 0.000 0.504 407 G N 0.644 109.552 108.800 0.180 0.000 2.352 407 G HA2 0.102 4.064 3.960 0.003 0.000 0.305 407 G HA3 0.102 4.064 3.960 0.003 0.000 0.305 407 G C -1.364 173.717 174.900 0.302 0.000 1.537 407 G CA -1.014 44.200 45.100 0.190 0.000 0.959 407 G HN 0.032 nan 8.290 nan 0.000 0.668 408 I N 1.659 122.372 120.570 0.238 0.000 2.339 408 I HA 0.543 4.715 4.170 0.003 0.000 0.290 408 I C 1.032 177.234 176.117 0.141 0.000 0.994 408 I CA -0.764 60.682 61.300 0.245 0.000 1.191 408 I CB 1.730 39.850 38.000 0.200 0.000 1.343 408 I HN 0.844 nan 8.210 nan 0.000 0.458 409 A N 7.510 130.407 122.820 0.129 0.000 2.511 409 A HA 0.238 4.560 4.320 0.003 0.000 0.242 409 A C 0.114 177.713 177.584 0.026 0.000 1.069 409 A CA 0.001 52.084 52.037 0.077 0.000 0.763 409 A CB 0.130 19.191 19.000 0.101 0.000 1.001 409 A HN 0.691 nan 8.150 nan 0.000 0.498 410 K N 2.322 122.675 120.400 -0.078 0.000 2.118 410 K HA 0.383 4.705 4.320 0.003 0.000 0.264 410 K C -2.559 173.729 176.600 -0.520 0.000 1.000 410 K CA -1.578 54.592 56.287 -0.196 0.000 0.929 410 K CB 0.384 32.797 32.500 -0.144 0.000 1.021 410 K HN 0.422 nan 8.250 nan 0.000 0.463 411 P HA -0.061 nan 4.420 nan 0.000 0.265 411 P C -0.194 176.451 177.300 -1.091 0.000 1.187 411 P CA 0.038 62.195 63.100 -1.572 0.000 0.766 411 P CB 0.394 31.632 31.700 -0.769 0.000 0.820 412 G N 3.111 111.068 108.800 -1.405 0.000 2.491 412 G HA2 0.298 4.260 3.960 0.003 0.000 0.238 412 G HA3 0.298 4.260 3.960 0.003 0.000 0.238 412 G C -0.394 174.318 174.900 -0.314 0.000 1.277 412 G CA -0.334 44.424 45.100 -0.569 0.000 0.851 412 G HN 0.324 nan 8.290 nan 0.000 0.573 413 R N 0.651 121.046 120.500 -0.175 0.000 2.538 413 R HA 0.484 4.826 4.340 0.003 0.000 0.292 413 R C 0.520 176.788 176.300 -0.053 0.000 1.008 413 R CA -0.369 55.672 56.100 -0.099 0.000 0.896 413 R CB 1.336 31.578 30.300 -0.096 0.000 1.187 413 R HN 1.397 nan 8.270 nan 0.000 0.440 414 G N 0.871 109.657 108.800 -0.024 0.000 2.198 414 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 414 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 414 G C 0.016 174.916 174.900 -0.001 0.000 1.025 414 G CA 0.687 45.781 45.100 -0.009 0.000 0.769 414 G HN 0.660 nan 8.290 nan 0.000 0.507 415 V N -4.180 115.738 119.914 0.007 0.000 3.160 415 V HA 0.966 5.088 4.120 0.003 0.000 0.310 415 V C 0.546 176.669 176.094 0.048 0.000 1.181 415 V CA -0.825 61.488 62.300 0.021 0.000 1.047 415 V CB 1.465 33.294 31.823 0.010 0.000 1.068 415 V HN 1.827 nan 8.190 nan 0.000 0.441 416 A N 0.818 123.671 122.820 0.054 0.000 2.520 416 A HA 0.564 4.886 4.320 0.003 0.000 0.245 416 A C 1.506 179.153 177.584 0.105 0.000 1.072 416 A CA 0.842 52.918 52.037 0.066 0.000 0.761 416 A CB -0.617 18.413 19.000 0.050 0.000 1.004 416 A HN 2.886 nan 8.150 nan 0.000 0.499 417 G N 0.725 109.597 108.800 0.120 0.000 2.213 417 G HA2 -0.014 3.948 3.960 0.003 0.000 0.236 417 G HA3 -0.014 3.948 3.960 0.003 0.000 0.236 417 G C 1.202 176.278 174.900 0.293 0.000 0.991 417 G CA 0.980 46.196 45.100 0.195 0.000 0.629 417 G HN 1.906 nan 8.290 nan 0.000 0.517 418 A N -0.596 122.339 122.820 0.191 0.000 1.930 418 A HA 0.525 4.847 4.320 0.003 0.000 0.217 418 A C 1.176 178.856 177.584 0.159 0.000 1.175 418 A CA 2.001 54.128 52.037 0.150 0.000 0.627 418 A CB 0.086 19.114 19.000 0.048 0.000 0.815 418 A HN 1.161 nan 8.150 nan 0.000 0.443 419 V N 0.152 120.142 119.914 0.127 0.000 2.487 419 V HA 0.215 4.337 4.120 0.003 0.000 0.298 419 V C 0.391 176.540 176.094 0.093 0.000 1.028 419 V CA -0.678 61.688 62.300 0.110 0.000 0.860 419 V CB 1.682 33.557 31.823 0.086 0.000 0.991 419 V HN 0.424 nan 8.190 nan 0.000 0.427 420 K N 1.771 122.224 120.400 0.088 0.000 2.305 420 K HA 0.020 4.342 4.320 0.003 0.000 0.199 420 K C 0.322 176.907 176.600 -0.025 0.000 1.047 420 K CA 0.879 57.186 56.287 0.033 0.000 0.976 420 K CB 0.210 32.730 32.500 0.034 0.000 0.765 420 K HN 0.864 nan 8.250 nan 0.000 0.474 421 D N 1.052 121.478 120.400 0.044 0.000 2.892 421 D HA -0.022 4.620 4.640 0.003 0.000 0.291 421 D C 0.022 176.456 176.300 0.224 0.000 1.341 421 D CA -0.388 53.672 54.000 0.099 0.000 0.844 421 D CB -0.211 40.743 40.800 0.257 0.000 1.093 421 D HN -0.060 nan 8.370 nan 0.000 0.480 422 T N -2.822 111.799 114.554 0.112 0.000 2.868 422 T HA 0.214 4.566 4.350 0.003 0.000 0.292 422 T C 1.597 176.445 174.700 0.246 0.000 1.028 422 T CA 0.014 62.206 62.100 0.153 0.000 1.059 422 T CB 1.608 70.528 68.868 0.087 0.000 0.991 422 T HN 0.073 nan 8.240 nan 0.000 0.531 423 S N 1.929 117.764 115.700 0.225 0.000 2.399 423 S HA -0.099 4.373 4.470 0.003 0.000 0.231 423 S C 1.996 176.703 174.600 0.179 0.000 1.022 423 S CA 0.659 59.001 58.200 0.236 0.000 0.983 423 S CB -0.895 62.382 63.200 0.129 0.000 0.803 423 S HN 0.658 nan 8.310 nan 0.000 0.480 424 L N 0.549 121.839 121.223 0.112 0.000 2.046 424 L HA 0.005 4.347 4.340 0.003 0.000 0.208 424 L C 2.586 179.483 176.870 0.044 0.000 1.077 424 L CA 1.383 56.265 54.840 0.070 0.000 0.747 424 L CB -0.439 41.652 42.059 0.053 0.000 0.896 424 L HN 0.328 nan 8.230 nan 0.000 0.432 425 I N -1.325 119.248 120.570 0.004 0.000 2.315 425 I HA -0.302 3.870 4.170 0.003 0.000 0.248 425 I C 2.179 178.202 176.117 -0.157 0.000 1.117 425 I CA 1.388 62.626 61.300 -0.104 0.000 1.404 425 I CB -0.180 37.704 38.000 -0.193 0.000 1.071 425 I HN 0.104 nan 8.210 nan 0.000 0.419 426 F N 1.002 120.961 119.950 0.016 0.000 2.234 426 F HA -0.186 4.343 4.527 0.003 0.000 0.299 426 F C 2.574 178.378 175.800 0.007 0.000 1.087 426 F CA 1.322 59.328 58.000 0.010 0.000 1.340 426 F CB -0.261 38.745 39.000 0.010 0.000 1.031 426 F HN -0.059 nan 8.300 nan 0.000 0.500 427 K N 0.596 121.097 120.400 0.167 0.000 2.002 427 K HA -0.233 4.089 4.320 0.003 0.000 0.209 427 K C 1.934 178.568 176.600 0.056 0.000 1.048 427 K CA 1.782 58.127 56.287 0.097 0.000 0.930 427 K CB -0.255 32.288 32.500 0.071 0.000 0.714 427 K HN 0.310 nan 8.250 nan 0.000 0.438 428 Q N -0.214 119.605 119.800 0.031 0.000 2.084 428 Q HA -0.117 4.226 4.340 0.003 0.000 0.202 428 Q C 2.052 178.053 176.000 0.003 0.000 0.978 428 Q CA 2.105 57.914 55.803 0.009 0.000 0.844 428 Q CB -0.090 28.645 28.738 -0.004 0.000 0.898 428 Q HN 0.401 nan 8.270 nan 0.000 0.426 429 T N 0.915 115.465 114.554 -0.007 0.000 2.777 429 T HA -0.128 4.224 4.350 0.003 0.000 0.266 429 T C 1.962 176.674 174.700 0.021 0.000 1.040 429 T CA 1.158 63.250 62.100 -0.014 0.000 1.141 429 T CB -0.300 68.537 68.868 -0.051 0.000 0.868 429 T HN 0.394 nan 8.240 nan 0.000 0.444 430 A N 2.086 124.940 122.820 0.056 0.000 1.908 430 A HA -0.154 4.168 4.320 0.003 0.000 0.218 430 A C 1.950 179.550 177.584 0.027 0.000 1.181 430 A CA 1.679 53.749 52.037 0.054 0.000 0.627 430 A CB -0.624 18.417 19.000 0.070 0.000 0.818 430 A HN 0.331 nan 8.150 nan 0.000 0.445 431 D N -1.362 119.051 120.400 0.022 0.000 2.371 431 D HA 0.219 4.861 4.640 0.003 0.000 0.221 431 D C 1.401 177.703 176.300 0.003 0.000 0.986 431 D CA 1.264 55.270 54.000 0.011 0.000 0.899 431 D CB -0.082 40.723 40.800 0.008 0.000 0.902 431 D HN 0.665 nan 8.370 nan 0.000 0.530 432 G N 0.436 109.236 108.800 0.000 0.000 2.176 432 G HA2 -0.276 3.686 3.960 0.003 0.000 0.232 432 G HA3 -0.276 3.686 3.960 0.003 0.000 0.232 432 G C 0.164 175.057 174.900 -0.011 0.000 0.986 432 G CA -0.326 44.770 45.100 -0.008 0.000 0.643 432 G HN 0.323 nan 8.290 nan 0.000 0.522 433 K N 1.213 121.609 120.400 -0.007 0.000 2.276 433 K HA 0.505 4.827 4.320 0.003 0.000 0.285 433 K C 0.879 177.476 176.600 -0.005 0.000 1.062 433 K CA -0.480 55.807 56.287 -0.001 0.000 0.918 433 K CB 1.009 33.511 32.500 0.004 0.000 1.055 433 K HN 0.290 nan 8.250 nan 0.000 0.477 434 R N 2.411 122.917 120.500 0.010 0.000 2.577 434 R HA 0.208 4.550 4.340 0.003 0.000 0.269 434 R C -2.110 174.253 176.300 0.105 0.000 1.084 434 R CA -1.717 54.394 56.100 0.018 0.000 1.163 434 R CB -0.164 30.152 30.300 0.026 0.000 1.100 434 R HN 0.386 nan 8.270 nan 0.000 0.547 435 P HA 0.045 nan 4.420 nan 0.000 0.266 435 P C -0.468 176.952 177.300 0.199 0.000 1.195 435 P CA 0.214 63.422 63.100 0.181 0.000 0.768 435 P CB 0.820 32.665 31.700 0.241 0.000 0.838 436 G N 0.218 109.082 108.800 0.107 0.000 3.243 436 G HA2 0.369 4.332 3.960 0.003 0.000 0.248 436 G HA3 0.369 4.332 3.960 0.003 0.000 0.248 436 G C -1.137 173.841 174.900 0.130 0.000 1.267 436 G CA -0.092 45.068 45.100 0.099 0.000 0.906 436 G HN 0.464 nan 8.290 nan 0.000 0.592 437 Y N -0.360 119.926 120.300 -0.022 0.000 3.012 437 Y HA 0.448 5.000 4.550 0.004 0.000 0.236 437 Y C 0.691 176.585 175.900 -0.010 0.000 1.017 437 Y CA 0.187 58.272 58.100 -0.025 0.000 1.364 437 Y CB 0.255 38.699 38.460 -0.026 0.000 1.491 437 Y HN 0.248 nan 8.280 nan 0.000 0.435 438 K N 2.249 122.587 120.400 -0.104 0.000 2.339 438 K HA 0.382 4.704 4.320 0.003 0.000 0.286 438 K C -0.657 175.879 176.600 -0.107 0.000 1.050 438 K CA -0.371 55.801 56.287 -0.193 0.000 0.956 438 K CB 1.656 34.132 32.500 -0.041 0.000 0.990 438 K HN -0.019 nan 8.250 nan 0.000 0.475 439 V N 3.278 123.116 119.914 -0.125 0.000 2.585 439 V HA -0.037 4.085 4.120 0.003 0.000 0.296 439 V C 0.685 176.747 176.094 -0.053 0.000 1.035 439 V CA 0.056 62.313 62.300 -0.072 0.000 1.084 439 V CB 0.622 32.406 31.823 -0.064 0.000 0.953 439 V HN 0.733 nan 8.190 nan 0.000 0.483 440 E N 3.722 123.896 120.200 -0.042 0.000 2.338 440 E HA 0.225 4.577 4.350 0.003 0.000 0.272 440 E C -0.210 176.350 176.600 -0.066 0.000 1.029 440 E CA -0.277 56.097 56.400 -0.044 0.000 0.872 440 E CB 0.779 30.458 29.700 -0.035 0.000 1.015 440 E HN 0.683 nan 8.360 nan 0.000 0.417 441 Q N 2.495 122.249 119.800 -0.076 0.000 2.166 441 Q HA 0.535 4.877 4.340 0.003 0.000 0.226 441 Q C 0.025 175.941 176.000 -0.139 0.000 0.989 441 Q CA -0.699 55.035 55.803 -0.114 0.000 0.966 441 Q CB 1.191 29.869 28.738 -0.100 0.000 1.173 441 Q HN 0.555 nan 8.270 nan 0.000 0.509 442 I N 0.000 120.450 120.570 -0.200 0.000 2.984 442 I HA 0.000 4.172 4.170 0.003 0.000 0.288 442 I CA 0.000 61.173 61.300 -0.211 0.000 1.566 442 I CB 0.000 37.919 38.000 -0.135 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494