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 1ao0_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVFGIWGHE EAPQITYYGL HSLQHRGQEG AGIVATDGEK LTAHKGQGLI DATA SEQUENCE TEVFQNGELS KVKGKGAIGH VRYATXXXXG YENVQPLLFR SQNNGSLALA DATA SEQUENCE HNGNLVNATQ LKQQLENQGS IFQTSSDTEV LAHLIKRSGH FTLKDQIKNS DATA SEQUENCE LSMLKGAYAF LIMTETEMIV ALDPNGLRPL SIGMMGDAYV VASETCAFDV DATA SEQUENCE VGATYLREVE PGEMLIINDE GMKSERFSMN INRSICSMEY IYFSRPDSNI DATA SEQUENCE DGINVHSARK NLGKMLAQES AVEADVVTGV PDSSISAAIG YAEATGIPYE DATA SEQUENCE LGLIKNRYVG RTFIQPSQAL REQGVRMKLS AVRGVVEGKR VVMVDDSIVR DATA SEQUENCE GTTSRRIVTM LREAGATEVH VKISSPPIAH PCFYGIDTST HEELIASSHS DATA SEQUENCE VEEIRQEIGA DTLSFLSVEG LLKGIGRKYD DSNCGQCLAC FTGKYPTEIY DATA SEQUENCE QDTVLPHVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.899 174.990 -0.151 0.000 1.270 1 C CA 0.000 58.954 59.018 -0.107 0.000 1.963 1 C CB 0.000 27.690 27.740 -0.084 0.000 2.134 2 G N -0.113 108.522 108.800 -0.275 0.000 2.706 2 G HA2 0.873 4.833 3.960 -0.000 0.000 0.297 2 G HA3 0.873 4.833 3.960 -0.000 0.000 0.297 2 G C -1.331 173.477 174.900 -0.153 0.000 1.403 2 G CA -0.118 44.881 45.100 -0.170 0.000 0.954 2 G HN 1.821 nan 8.290 nan 0.000 0.500 3 V N -1.136 118.769 119.914 -0.014 0.000 2.925 3 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 3 V C -1.439 174.742 176.094 0.145 0.000 1.104 3 V CA -1.291 61.063 62.300 0.089 0.000 0.954 3 V CB 1.803 33.707 31.823 0.136 0.000 1.022 3 V HN 0.946 nan 8.190 nan 0.000 0.427 4 F N 2.008 121.982 119.950 0.040 0.000 2.574 4 F HA 0.926 5.453 4.527 -0.000 0.000 0.313 4 F C 0.052 175.912 175.800 0.099 0.000 1.130 4 F CA 0.163 58.193 58.000 0.050 0.000 0.936 4 F CB 2.012 41.020 39.000 0.013 0.000 1.219 4 F HN 1.080 nan 8.300 nan 0.000 0.445 5 G N 5.578 114.113 108.800 -0.441 0.000 2.619 5 G HA2 0.693 4.653 3.960 -0.000 0.000 0.296 5 G HA3 0.693 4.653 3.960 -0.000 0.000 0.296 5 G C -2.285 172.455 174.900 -0.266 0.000 1.334 5 G CA -0.867 44.154 45.100 -0.132 0.000 0.934 5 G HN 0.912 nan 8.290 nan 0.000 0.476 6 I N 0.025 120.629 120.570 0.056 0.000 2.775 6 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 6 I C -2.007 174.253 176.117 0.239 0.000 1.287 6 I CA -1.161 60.224 61.300 0.140 0.000 1.029 6 I CB 2.307 40.432 38.000 0.210 0.000 1.282 6 I HN 0.637 nan 8.210 nan 0.000 0.426 7 W N 7.646 129.038 121.300 0.153 0.000 2.683 7 W HA 0.579 5.239 4.660 -0.000 0.000 0.329 7 W C -0.009 176.624 176.519 0.190 0.000 1.037 7 W CA -0.183 57.256 57.345 0.157 0.000 1.232 7 W CB 1.828 31.365 29.460 0.129 0.000 1.390 7 W HN 0.894 nan 8.180 nan 0.000 0.465 8 G N 4.374 112.943 108.800 -0.384 0.000 2.683 8 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.234 8 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.234 8 G C -1.209 173.697 174.900 0.010 0.000 1.135 8 G CA -0.281 44.730 45.100 -0.148 0.000 0.975 8 G HN 0.854 nan 8.290 nan 0.000 0.511 9 H N -0.311 118.681 119.070 -0.130 0.000 3.128 9 H HA 0.265 4.821 4.556 -0.000 0.000 0.336 9 H C 0.997 176.292 175.328 -0.055 0.000 1.026 9 H CA -0.136 55.883 56.048 -0.047 0.000 1.376 9 H CB 1.151 30.920 29.762 0.012 0.000 1.882 9 H HN 0.280 nan 8.280 nan 0.000 0.479 10 E N 2.464 122.776 120.200 0.187 0.000 2.136 10 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 10 E C 0.032 176.744 176.600 0.187 0.000 1.019 10 E CA 1.376 57.859 56.400 0.138 0.000 0.819 10 E CB 0.351 30.097 29.700 0.077 0.000 0.739 10 E HN 0.515 nan 8.360 nan 0.000 0.458 11 E N -0.549 119.875 120.200 0.373 0.000 2.511 11 E HA 0.227 4.577 4.350 -0.000 0.000 0.214 11 E C 0.880 177.411 176.600 -0.116 0.000 1.062 11 E CA 0.068 56.531 56.400 0.106 0.000 1.213 11 E CB 0.835 30.621 29.700 0.144 0.000 1.214 11 E HN 0.187 nan 8.360 nan 0.000 0.441 12 A N 2.714 125.490 122.820 -0.074 0.000 1.948 12 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 12 A C -0.205 177.354 177.584 -0.042 0.000 1.177 12 A CA 1.320 53.299 52.037 -0.097 0.000 0.636 12 A CB -1.054 17.924 19.000 -0.036 0.000 0.815 12 A HN 0.213 nan 8.150 nan 0.000 0.449 13 P HA -0.094 nan 4.420 nan 0.000 0.220 13 P C 1.051 178.285 177.300 -0.110 0.000 1.152 13 P CA 1.160 64.242 63.100 -0.031 0.000 0.812 13 P CB -0.008 31.693 31.700 0.002 0.000 0.792 14 Q N -0.249 119.482 119.800 -0.115 0.000 2.020 14 Q HA -0.060 4.279 4.340 -0.000 0.000 0.198 14 Q C 2.276 178.196 176.000 -0.134 0.000 0.974 14 Q CA 1.167 56.873 55.803 -0.163 0.000 0.829 14 Q CB -1.063 27.665 28.738 -0.017 0.000 0.894 14 Q HN 0.150 nan 8.270 nan 0.000 0.433 15 I N 0.517 121.047 120.570 -0.066 0.000 2.248 15 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 15 I C 1.813 177.784 176.117 -0.243 0.000 1.107 15 I CA 1.669 62.944 61.300 -0.042 0.000 1.373 15 I CB -1.595 36.342 38.000 -0.105 0.000 1.055 15 I HN 0.240 nan 8.210 nan 0.000 0.418 16 T N 0.185 114.627 114.554 -0.186 0.000 2.821 16 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 16 T C 1.840 176.296 174.700 -0.407 0.000 1.046 16 T CA 1.152 63.079 62.100 -0.288 0.000 1.139 16 T CB -0.518 68.389 68.868 0.065 0.000 0.871 16 T HN 0.308 nan 8.240 nan 0.000 0.454 17 Y N 1.102 121.089 120.300 -0.522 0.000 2.114 17 Y HA -0.282 4.267 4.550 -0.000 0.000 0.282 17 Y C 2.006 177.587 175.900 -0.532 0.000 1.165 17 Y CA 1.295 59.007 58.100 -0.648 0.000 1.148 17 Y CB -0.536 37.380 38.460 -0.907 0.000 0.972 17 Y HN 0.228 nan 8.280 nan 0.000 0.504 18 Y N -0.539 119.610 120.300 -0.251 0.000 2.220 18 Y HA 0.034 4.583 4.550 -0.000 0.000 0.291 18 Y C 2.745 178.429 175.900 -0.361 0.000 1.129 18 Y CA 0.967 58.904 58.100 -0.271 0.000 1.161 18 Y CB -1.221 37.154 38.460 -0.141 0.000 0.997 18 Y HN 0.152 nan 8.280 nan 0.000 0.522 19 G N 0.004 108.468 108.800 -0.560 0.000 2.440 19 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 19 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 19 G C 1.750 176.353 174.900 -0.494 0.000 1.154 19 G CA 1.013 45.577 45.100 -0.893 0.000 0.767 19 G HN 0.356 nan 8.290 nan 0.000 0.552 20 L N -0.807 120.129 121.223 -0.479 0.000 2.109 20 L HA -0.047 4.292 4.340 -0.000 0.000 0.207 20 L C 2.643 179.353 176.870 -0.266 0.000 1.086 20 L CA 0.831 55.511 54.840 -0.266 0.000 0.760 20 L CB -0.466 41.454 42.059 -0.231 0.000 0.910 20 L HN 0.307 nan 8.230 nan 0.000 0.437 21 H N 0.004 118.854 119.070 -0.367 0.000 2.319 21 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 21 H C 2.456 177.693 175.328 -0.152 0.000 1.092 21 H CA 2.066 57.929 56.048 -0.307 0.000 1.302 21 H CB 0.171 29.697 29.762 -0.392 0.000 1.373 21 H HN 0.382 nan 8.280 nan 0.000 0.497 22 S N 0.276 115.951 115.700 -0.042 0.000 2.469 22 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 22 S C 1.920 176.553 174.600 0.054 0.000 0.998 22 S CA 0.912 59.115 58.200 0.006 0.000 0.957 22 S CB -0.496 62.714 63.200 0.015 0.000 0.764 22 S HN 0.384 nan 8.310 nan 0.000 0.514 23 L N 0.550 121.735 121.223 -0.063 0.000 2.667 23 L HA 0.338 4.677 4.340 -0.000 0.000 0.232 23 L C 2.300 178.942 176.870 -0.379 0.000 1.138 23 L CA -0.022 54.705 54.840 -0.188 0.000 0.921 23 L CB -0.265 41.693 42.059 -0.168 0.000 1.180 23 L HN 0.255 nan 8.230 nan 0.000 0.487 24 Q N 0.986 120.631 119.800 -0.259 0.000 2.308 24 Q HA -0.245 4.095 4.340 -0.000 0.000 0.209 24 Q C 2.172 178.032 176.000 -0.233 0.000 0.985 24 Q CA 1.861 57.494 55.803 -0.283 0.000 0.881 24 Q CB -0.127 28.373 28.738 -0.397 0.000 0.917 24 Q HN 0.673 nan 8.270 nan 0.000 0.443 25 H N -1.446 117.509 119.070 -0.191 0.000 2.495 25 H HA 0.084 4.640 4.556 -0.000 0.000 0.287 25 H C 1.214 176.437 175.328 -0.175 0.000 1.033 25 H CA 0.918 56.847 56.048 -0.198 0.000 1.307 25 H CB -0.081 29.532 29.762 -0.249 0.000 1.401 25 H HN 0.172 nan 8.280 nan 0.000 0.555 26 R N 1.333 121.471 120.500 -0.604 0.000 2.152 26 R HA 0.102 4.442 4.340 -0.000 0.000 0.232 26 R C 0.897 177.282 176.300 0.142 0.000 1.117 26 R CA 0.977 56.954 56.100 -0.205 0.000 0.981 26 R CB -0.178 29.987 30.300 -0.225 0.000 0.870 26 R HN 0.550 nan 8.270 nan 0.000 0.451 27 G N -0.594 108.208 108.800 0.004 0.000 2.377 27 G HA2 0.269 4.229 3.960 -0.000 0.000 0.297 27 G HA3 0.269 4.229 3.960 -0.000 0.000 0.297 27 G C -1.179 173.686 174.900 -0.059 0.000 1.547 27 G CA -0.667 44.461 45.100 0.045 0.000 0.833 27 G HN -0.018 nan 8.290 nan 0.000 0.583 28 Q N -0.302 119.448 119.800 -0.084 0.000 2.110 28 Q HA 0.249 4.589 4.340 -0.000 0.000 0.232 28 Q C 0.808 176.785 176.000 -0.038 0.000 0.810 28 Q CA -0.237 55.526 55.803 -0.067 0.000 1.083 28 Q CB 1.280 29.975 28.738 -0.072 0.000 1.193 28 Q HN 0.528 nan 8.270 nan 0.000 0.471 29 E N -0.161 120.025 120.200 -0.024 0.000 2.474 29 E HA 0.304 4.654 4.350 -0.000 0.000 0.195 29 E C 0.634 177.253 176.600 0.032 0.000 1.039 29 E CA 0.437 56.837 56.400 -0.000 0.000 0.881 29 E CB 1.067 30.767 29.700 0.000 0.000 0.970 29 E HN 0.309 nan 8.360 nan 0.000 0.486 30 G N 0.007 108.829 108.800 0.037 0.000 2.430 30 G HA2 0.594 4.554 3.960 -0.000 0.000 0.300 30 G HA3 0.594 4.554 3.960 -0.000 0.000 0.300 30 G C -1.704 173.229 174.900 0.055 0.000 1.330 30 G CA -0.085 45.043 45.100 0.047 0.000 0.813 30 G HN 0.209 nan 8.290 nan 0.000 0.487 31 A N -1.730 121.130 122.820 0.067 0.000 2.590 31 A HA 1.009 5.329 4.320 -0.000 0.000 0.294 31 A C -0.374 177.278 177.584 0.113 0.000 1.046 31 A CA 0.401 52.498 52.037 0.099 0.000 0.684 31 A CB 1.344 20.409 19.000 0.109 0.000 1.279 31 A HN 2.519 nan 8.150 nan 0.000 0.415 32 G N -0.183 108.707 108.800 0.150 0.000 2.703 32 G HA2 0.637 4.597 3.960 -0.000 0.000 0.294 32 G HA3 0.637 4.597 3.960 -0.000 0.000 0.294 32 G C -1.643 173.368 174.900 0.185 0.000 1.451 32 G CA -0.445 44.740 45.100 0.142 0.000 0.869 32 G HN 0.843 nan 8.290 nan 0.000 0.516 33 I N 0.510 121.220 120.570 0.233 0.000 2.545 33 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 33 I C -0.573 175.644 176.117 0.167 0.000 1.040 33 I CA -1.173 60.241 61.300 0.190 0.000 1.068 33 I CB 2.564 40.668 38.000 0.173 0.000 1.251 33 I HN 0.217 nan 8.210 nan 0.000 0.424 34 V N 4.500 124.497 119.914 0.138 0.000 2.604 34 V HA 0.855 4.975 4.120 -0.000 0.000 0.305 34 V C -0.217 175.950 176.094 0.122 0.000 1.043 34 V CA -0.453 61.919 62.300 0.119 0.000 0.888 34 V CB 1.695 33.575 31.823 0.096 0.000 0.995 34 V HN 0.841 nan 8.190 nan 0.000 0.429 35 A N 2.634 125.517 122.820 0.106 0.000 2.454 35 A HA 0.924 5.244 4.320 -0.000 0.000 0.302 35 A C -0.520 177.107 177.584 0.073 0.000 1.079 35 A CA -0.639 51.447 52.037 0.083 0.000 0.731 35 A CB 2.298 21.336 19.000 0.063 0.000 1.299 35 A HN 0.733 nan 8.150 nan 0.000 0.413 36 T N -0.213 114.368 114.554 0.045 0.000 2.886 36 T HA 0.465 4.815 4.350 -0.000 0.000 0.292 36 T C -0.201 174.490 174.700 -0.014 0.000 1.012 36 T CA 0.007 62.138 62.100 0.051 0.000 0.982 36 T CB 1.124 70.076 68.868 0.140 0.000 1.018 36 T HN 0.699 nan 8.240 nan 0.000 0.451 37 D N 2.202 122.611 120.400 0.014 0.000 2.360 37 D HA 0.226 4.866 4.640 -0.000 0.000 0.210 37 D C 1.370 177.683 176.300 0.021 0.000 1.047 37 D CA 0.789 54.787 54.000 -0.003 0.000 0.854 37 D CB 0.254 41.061 40.800 0.013 0.000 0.936 37 D HN 0.955 nan 8.370 nan 0.000 0.514 38 G N 0.461 109.303 108.800 0.069 0.000 2.380 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.197 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.197 38 G C 1.025 175.982 174.900 0.094 0.000 1.001 38 G CA 0.134 45.299 45.100 0.109 0.000 0.668 38 G HN 0.282 nan 8.290 nan 0.000 0.483 39 E N 0.296 120.538 120.200 0.071 0.000 2.290 39 E HA 0.196 4.546 4.350 -0.000 0.000 0.195 39 E C 0.715 177.351 176.600 0.060 0.000 0.938 39 E CA 0.516 56.952 56.400 0.059 0.000 1.018 39 E CB 0.298 30.025 29.700 0.045 0.000 1.042 39 E HN 0.506 nan 8.360 nan 0.000 0.483 40 K N 1.285 121.718 120.400 0.056 0.000 2.208 40 K HA 0.554 4.874 4.320 -0.000 0.000 0.247 40 K C -0.243 176.395 176.600 0.065 0.000 0.953 40 K CA -0.538 55.782 56.287 0.055 0.000 0.837 40 K CB 2.014 34.541 32.500 0.045 0.000 1.131 40 K HN -0.074 nan 8.250 nan 0.000 0.431 41 L N 2.325 123.588 121.223 0.068 0.000 2.296 41 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 41 L C -0.150 176.760 176.870 0.067 0.000 1.023 41 L CA -0.656 54.229 54.840 0.075 0.000 0.812 41 L CB 1.519 43.627 42.059 0.083 0.000 1.223 41 L HN 0.723 nan 8.230 nan 0.000 0.421 42 T N 1.438 116.034 114.554 0.071 0.000 2.934 42 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 42 T C -0.136 174.622 174.700 0.096 0.000 1.005 42 T CA -0.708 61.438 62.100 0.077 0.000 1.041 42 T CB 2.255 71.167 68.868 0.073 0.000 1.042 42 T HN 0.718 nan 8.240 nan 0.000 0.505 43 A N 1.781 124.669 122.820 0.113 0.000 2.500 43 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 43 A C -1.219 176.476 177.584 0.186 0.000 1.048 43 A CA -0.724 51.392 52.037 0.131 0.000 0.791 43 A CB 0.939 19.987 19.000 0.081 0.000 1.309 43 A HN 0.967 nan 8.150 nan 0.000 0.397 44 H N 2.400 121.540 119.070 0.116 0.000 2.622 44 H HA 0.758 5.313 4.556 -0.000 0.000 0.363 44 H C -0.921 174.446 175.328 0.065 0.000 1.151 44 H CA -0.356 55.711 56.048 0.032 0.000 1.184 44 H CB 1.670 31.356 29.762 -0.127 0.000 1.643 44 H HN 0.866 nan 8.280 nan 0.000 0.531 45 K N 3.003 122.963 120.400 -0.734 0.000 2.562 45 K HA 0.574 4.894 4.320 -0.000 0.000 0.267 45 K C -1.707 174.645 176.600 -0.413 0.000 0.938 45 K CA -0.820 55.198 56.287 -0.449 0.000 0.840 45 K CB 2.277 34.642 32.500 -0.226 0.000 1.390 45 K HN 0.697 nan 8.250 nan 0.000 0.428 46 G N 1.370 110.043 108.800 -0.212 0.000 2.663 46 G HA2 0.325 4.285 3.960 -0.000 0.000 0.299 46 G HA3 0.325 4.285 3.960 -0.000 0.000 0.299 46 G C -1.539 173.389 174.900 0.047 0.000 1.372 46 G CA -0.766 44.349 45.100 0.026 0.000 0.781 46 G HN 0.559 nan 8.290 nan 0.000 0.491 47 Q N -0.948 118.918 119.800 0.110 0.000 2.396 47 Q HA 0.523 4.862 4.340 -0.000 0.000 0.221 47 Q C 0.887 176.927 176.000 0.067 0.000 1.025 47 Q CA 1.043 56.893 55.803 0.079 0.000 0.946 47 Q CB 1.058 29.850 28.738 0.091 0.000 1.224 47 Q HN 1.661 nan 8.270 nan 0.000 0.539 48 G N -0.587 108.245 108.800 0.052 0.000 2.642 48 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.231 48 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.231 48 G C -0.700 174.229 174.900 0.047 0.000 1.338 48 G CA -0.608 44.520 45.100 0.047 0.000 0.883 48 G HN 0.496 nan 8.290 nan 0.000 0.570 49 L N 0.369 121.623 121.223 0.051 0.000 2.476 49 L HA 0.365 4.705 4.340 -0.000 0.000 0.255 49 L C 2.304 179.239 176.870 0.109 0.000 1.218 49 L CA -0.403 54.462 54.840 0.042 0.000 0.819 49 L CB 0.292 42.372 42.059 0.036 0.000 1.119 49 L HN 0.567 nan 8.230 nan 0.000 0.485 50 I N -0.460 120.160 120.570 0.083 0.000 2.361 50 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 50 I C 2.300 178.665 176.117 0.413 0.000 1.133 50 I CA 1.707 63.129 61.300 0.203 0.000 1.413 50 I CB -0.696 37.292 38.000 -0.020 0.000 1.073 50 I HN 0.926 nan 8.210 nan 0.000 0.424 51 T N -1.837 112.906 114.554 0.316 0.000 2.896 51 T HA -0.046 4.303 4.350 -0.000 0.000 0.263 51 T C 1.614 176.474 174.700 0.267 0.000 1.050 51 T CA 0.666 62.978 62.100 0.353 0.000 1.140 51 T CB -0.409 68.630 68.868 0.286 0.000 0.877 51 T HN 0.381 nan 8.240 nan 0.000 0.457 52 E N 0.861 121.178 120.200 0.195 0.000 2.265 52 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 52 E C 2.036 178.727 176.600 0.151 0.000 0.996 52 E CA 0.792 57.279 56.400 0.145 0.000 0.832 52 E CB -0.177 29.586 29.700 0.105 0.000 0.756 52 E HN 0.369 nan 8.360 nan 0.000 0.491 53 V N 0.129 120.171 119.914 0.214 0.000 2.825 53 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 53 V C 0.275 176.370 176.094 0.002 0.000 1.068 53 V CA 0.753 63.127 62.300 0.123 0.000 1.088 53 V CB 0.035 31.939 31.823 0.135 0.000 0.733 53 V HN 0.042 nan 8.190 nan 0.000 0.468 54 F N 0.453 120.533 119.950 0.218 0.000 2.469 54 F HA 0.653 5.180 4.527 -0.000 0.000 0.332 54 F C 0.662 176.507 175.800 0.075 0.000 1.103 54 F CA -1.117 56.977 58.000 0.156 0.000 0.979 54 F CB 1.572 40.640 39.000 0.113 0.000 1.137 54 F HN -0.152 nan 8.300 nan 0.000 0.463 55 Q N 1.550 121.432 119.800 0.136 0.000 2.506 55 Q HA -0.233 4.106 4.340 -0.000 0.000 0.268 55 Q C -0.818 175.207 176.000 0.042 0.000 1.002 55 Q CA 0.568 56.408 55.803 0.062 0.000 1.052 55 Q CB -1.825 26.958 28.738 0.076 0.000 1.383 55 Q HN 0.837 nan 8.270 nan 0.000 0.537 56 N N -0.759 117.950 118.700 0.014 0.000 2.577 56 N HA 0.389 5.129 4.740 -0.000 0.000 0.285 56 N C -0.234 175.232 175.510 -0.073 0.000 1.658 56 N CA 0.592 53.641 53.050 -0.003 0.000 0.865 56 N CB 1.587 40.100 38.487 0.045 0.000 1.419 56 N HN 0.322 nan 8.380 nan 0.000 0.495 57 G N 1.115 109.804 108.800 -0.185 0.000 3.162 57 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.599 57 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.599 57 G C -1.141 173.501 174.900 -0.429 0.000 1.335 57 G CA -0.841 43.959 45.100 -0.501 0.000 1.091 57 G HN -0.053 nan 8.290 nan 0.000 0.570 58 E N 1.386 121.391 120.200 -0.324 0.000 2.313 58 E HA 0.261 4.611 4.350 -0.000 0.000 0.276 58 E C 1.342 177.956 176.600 0.023 0.000 1.031 58 E CA -0.765 55.569 56.400 -0.111 0.000 0.857 58 E CB 1.984 31.636 29.700 -0.081 0.000 1.040 58 E HN 0.556 nan 8.360 nan 0.000 0.408 59 L N 3.019 124.351 121.223 0.181 0.000 2.291 59 L HA -0.090 4.249 4.340 -0.000 0.000 0.214 59 L C 2.004 178.927 176.870 0.088 0.000 1.120 59 L CA 1.414 56.415 54.840 0.268 0.000 0.799 59 L CB -0.277 41.799 42.059 0.028 0.000 0.925 59 L HN 0.435 nan 8.230 nan 0.000 0.446 60 S N -0.693 115.024 115.700 0.028 0.000 2.382 60 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 60 S C 2.017 176.629 174.600 0.020 0.000 1.027 60 S CA 1.115 59.320 58.200 0.009 0.000 0.991 60 S CB -0.194 63.002 63.200 -0.007 0.000 0.823 60 S HN 0.467 nan 8.310 nan 0.000 0.469 61 K N 0.806 121.217 120.400 0.018 0.000 2.063 61 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 61 K C 0.725 177.357 176.600 0.053 0.000 1.048 61 K CA 0.709 57.007 56.287 0.019 0.000 0.928 61 K CB -0.847 31.645 32.500 -0.013 0.000 0.713 61 K HN 0.286 nan 8.250 nan 0.000 0.442 62 V N 2.774 122.746 119.914 0.097 0.000 2.427 62 V HA 0.130 4.250 4.120 -0.000 0.000 0.268 62 V C 0.186 176.323 176.094 0.073 0.000 1.046 62 V CA -0.183 62.185 62.300 0.114 0.000 0.970 62 V CB 0.583 32.526 31.823 0.199 0.000 1.001 62 V HN 0.160 nan 8.190 nan 0.000 0.476 63 K N 3.024 123.456 120.400 0.053 0.000 2.477 63 K HA 0.828 5.147 4.320 -0.000 0.000 0.255 63 K C -0.171 176.443 176.600 0.024 0.000 0.952 63 K CA -0.084 56.222 56.287 0.032 0.000 0.826 63 K CB 2.516 35.031 32.500 0.026 0.000 1.331 63 K HN 0.857 nan 8.250 nan 0.000 0.437 64 G N 1.175 109.978 108.800 0.005 0.000 2.323 64 G HA2 0.106 4.066 3.960 -0.000 0.000 0.291 64 G HA3 0.106 4.066 3.960 -0.000 0.000 0.291 64 G C -1.114 173.748 174.900 -0.063 0.000 1.278 64 G CA -0.320 44.764 45.100 -0.025 0.000 0.860 64 G HN 0.589 nan 8.290 nan 0.000 0.504 65 K N -1.379 118.925 120.400 -0.160 0.000 2.481 65 K HA 0.537 4.857 4.320 -0.000 0.000 0.210 65 K C 0.734 177.046 176.600 -0.480 0.000 1.161 65 K CA 0.446 56.583 56.287 -0.250 0.000 1.023 65 K CB 1.637 33.964 32.500 -0.289 0.000 0.971 65 K HN 1.016 nan 8.250 nan 0.000 0.577 66 G N 0.351 108.859 108.800 -0.486 0.000 2.612 66 G HA2 0.746 4.706 3.960 -0.000 0.000 0.298 66 G HA3 0.746 4.706 3.960 -0.000 0.000 0.298 66 G C -1.668 173.201 174.900 -0.052 0.000 1.336 66 G CA -0.663 44.183 45.100 -0.422 0.000 0.953 66 G HN 0.276 nan 8.290 nan 0.000 0.482 67 A N 0.334 123.210 122.820 0.093 0.000 2.612 67 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 67 A C -1.023 176.684 177.584 0.205 0.000 1.075 67 A CA -0.566 51.560 52.037 0.148 0.000 0.680 67 A CB 1.341 20.413 19.000 0.120 0.000 1.279 67 A HN 1.845 nan 8.150 nan 0.000 0.411 68 I N -1.598 119.091 120.570 0.198 0.000 2.730 68 I HA 0.965 5.135 4.170 -0.000 0.000 0.298 68 I C -0.016 176.225 176.117 0.207 0.000 1.089 68 I CA -0.741 60.683 61.300 0.207 0.000 1.041 68 I CB 2.448 40.558 38.000 0.184 0.000 1.235 68 I HN 0.981 nan 8.210 nan 0.000 0.423 69 G N 2.579 111.521 108.800 0.237 0.000 2.690 69 G HA2 0.536 4.495 3.960 -0.000 0.000 0.293 69 G HA3 0.536 4.495 3.960 -0.000 0.000 0.293 69 G C -2.230 172.810 174.900 0.233 0.000 1.399 69 G CA -0.499 44.728 45.100 0.211 0.000 0.890 69 G HN 0.931 nan 8.290 nan 0.000 0.485 70 H N -0.128 118.991 119.070 0.081 0.000 2.894 70 H HA 0.599 5.155 4.556 -0.000 0.000 0.367 70 H C -1.712 173.633 175.328 0.028 0.000 1.144 70 H CA -0.476 55.606 56.048 0.057 0.000 1.180 70 H CB 2.476 32.270 29.762 0.052 0.000 1.758 70 H HN 0.336 nan 8.280 nan 0.000 0.541 71 V N 5.887 125.496 119.914 -0.508 0.000 2.409 71 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 71 V C 0.250 176.074 176.094 -0.450 0.000 1.020 71 V CA -0.740 61.364 62.300 -0.328 0.000 0.848 71 V CB 1.494 33.175 31.823 -0.236 0.000 0.990 71 V HN 0.655 nan 8.190 nan 0.000 0.430 72 R N 3.966 124.398 120.500 -0.114 0.000 2.312 72 R HA 0.441 4.780 4.340 -0.000 0.000 0.311 72 R C -1.284 175.091 176.300 0.125 0.000 1.004 72 R CA -0.477 55.680 56.100 0.095 0.000 0.902 72 R CB 0.991 31.452 30.300 0.267 0.000 1.073 72 R HN 0.663 nan 8.270 nan 0.000 0.457 73 Y N 3.255 123.570 120.300 0.025 0.000 2.320 73 Y HA 0.569 5.118 4.550 -0.000 0.000 0.324 73 Y C -1.048 174.889 175.900 0.062 0.000 1.190 73 Y CA -0.312 57.818 58.100 0.051 0.000 1.215 73 Y CB 1.562 40.071 38.460 0.083 0.000 1.221 73 Y HN 0.787 nan 8.280 nan 0.000 0.486 74 A N 3.403 126.305 122.820 0.137 0.000 2.549 74 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 74 A C -0.519 177.111 177.584 0.077 0.000 1.061 74 A CA -0.316 51.830 52.037 0.182 0.000 0.690 74 A CB 0.728 19.784 19.000 0.094 0.000 1.287 74 A HN 0.840 nan 8.150 nan 0.000 0.402 81 Y N 1.664 121.971 120.300 0.011 0.000 2.571 81 Y HA -0.033 4.517 4.550 -0.000 0.000 0.294 81 Y C 2.427 178.325 175.900 -0.004 0.000 1.141 81 Y CA 1.926 60.027 58.100 0.002 0.000 1.308 81 Y CB 0.366 38.824 38.460 -0.003 0.000 1.002 81 Y HN 0.625 nan 8.280 nan 0.000 0.551 82 E N -0.450 119.839 120.200 0.147 0.000 2.265 82 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 82 E C 0.635 177.198 176.600 -0.061 0.000 0.996 82 E CA 1.254 57.682 56.400 0.047 0.000 0.832 82 E CB -0.483 29.271 29.700 0.092 0.000 0.756 82 E HN 0.543 nan 8.360 nan 0.000 0.491 83 N N 0.819 119.486 118.700 -0.055 0.000 2.299 83 N HA 0.069 4.809 4.740 -0.000 0.000 0.187 83 N C -0.030 175.423 175.510 -0.095 0.000 1.099 83 N CA 0.055 53.076 53.050 -0.049 0.000 0.867 83 N CB 1.045 39.535 38.487 0.006 0.000 0.974 83 N HN -0.018 nan 8.380 nan 0.000 0.477 84 V N 2.461 122.270 119.914 -0.176 0.000 2.508 84 V HA 0.053 4.172 4.120 -0.000 0.000 0.281 84 V C 0.483 176.450 176.094 -0.212 0.000 1.041 84 V CA 0.049 62.248 62.300 -0.169 0.000 1.016 84 V CB 0.984 32.654 31.823 -0.255 0.000 0.984 84 V HN 0.132 nan 8.190 nan 0.000 0.478 85 Q N 5.600 125.304 119.800 -0.160 0.000 2.240 85 Q HA 0.449 4.788 4.340 -0.000 0.000 0.260 85 Q C -2.517 173.460 176.000 -0.039 0.000 1.018 85 Q CA -2.001 53.668 55.803 -0.223 0.000 0.898 85 Q CB 1.119 29.521 28.738 -0.560 0.000 1.301 85 Q HN 0.451 nan 8.270 nan 0.000 0.469 86 P HA -0.032 nan 4.420 nan 0.000 0.268 86 P C -0.936 176.287 177.300 -0.128 0.000 1.208 86 P CA 0.293 63.365 63.100 -0.046 0.000 0.777 86 P CB 0.424 32.146 31.700 0.036 0.000 0.875 87 L N 2.409 123.547 121.223 -0.142 0.000 2.305 87 L HA 0.382 4.722 4.340 -0.000 0.000 0.281 87 L C 0.166 176.824 176.870 -0.354 0.000 1.085 87 L CA -0.622 54.043 54.840 -0.291 0.000 0.813 87 L CB 0.474 42.385 42.059 -0.248 0.000 1.157 87 L HN 0.268 nan 8.230 nan 0.000 0.436 88 L N 3.920 124.838 121.223 -0.507 0.000 2.346 88 L HA 0.651 4.991 4.340 -0.000 0.000 0.276 88 L C -1.331 175.200 176.870 -0.566 0.000 1.006 88 L CA 0.039 54.678 54.840 -0.336 0.000 0.817 88 L CB 1.555 43.531 42.059 -0.138 0.000 1.272 88 L HN 0.207 nan 8.230 nan 0.000 0.421 89 F N 3.852 123.814 119.950 0.019 0.000 2.547 89 F HA 0.679 5.206 4.527 -0.000 0.000 0.316 89 F C 0.146 175.955 175.800 0.015 0.000 1.121 89 F CA -0.600 57.409 58.000 0.015 0.000 0.911 89 F CB 1.876 40.880 39.000 0.007 0.000 1.179 89 F HN 0.348 nan 8.300 nan 0.000 0.443 90 R N 0.887 121.515 120.500 0.213 0.000 2.873 90 R HA 0.872 5.212 4.340 -0.000 0.000 0.264 90 R C -0.861 175.496 176.300 0.096 0.000 1.026 90 R CA -1.079 55.095 56.100 0.123 0.000 1.002 90 R CB 2.320 32.670 30.300 0.083 0.000 1.174 90 R HN 0.732 nan 8.270 nan 0.000 0.488 91 S N -0.515 115.220 115.700 0.058 0.000 2.570 91 S HA 0.123 4.593 4.470 -0.000 0.000 0.270 91 S C 0.333 174.947 174.600 0.023 0.000 1.149 91 S CA -0.858 57.362 58.200 0.032 0.000 0.837 91 S CB 2.085 65.293 63.200 0.013 0.000 1.124 91 S HN 0.504 nan 8.310 nan 0.000 0.465 92 Q N 1.924 121.732 119.800 0.014 0.000 2.084 92 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 92 Q C 0.718 176.723 176.000 0.010 0.000 0.978 92 Q CA 1.781 57.591 55.803 0.012 0.000 0.844 92 Q CB -0.462 28.279 28.738 0.006 0.000 0.898 92 Q HN 0.817 nan 8.270 nan 0.000 0.426 93 N N -0.614 118.089 118.700 0.004 0.000 2.239 93 N HA 0.061 4.800 4.740 -0.000 0.000 0.208 93 N C 0.371 175.879 175.510 -0.003 0.000 1.200 93 N CA 0.064 53.115 53.050 0.002 0.000 0.895 93 N CB 0.424 38.910 38.487 -0.001 0.000 1.085 93 N HN 0.225 nan 8.380 nan 0.000 0.500 94 N N 0.945 119.641 118.700 -0.007 0.000 2.200 94 N HA 0.169 4.908 4.740 -0.000 0.000 0.224 94 N C 1.060 176.564 175.510 -0.010 0.000 1.179 94 N CA 0.394 53.432 53.050 -0.021 0.000 0.877 94 N CB 1.932 40.397 38.487 -0.036 0.000 1.072 94 N HN 0.176 nan 8.380 nan 0.000 0.519 95 G N 1.106 109.911 108.800 0.008 0.000 2.601 95 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 95 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 95 G C -0.592 174.330 174.900 0.036 0.000 1.289 95 G CA -0.130 44.984 45.100 0.023 0.000 0.920 95 G HN 0.285 nan 8.290 nan 0.000 0.571 96 S N -1.116 114.615 115.700 0.050 0.000 2.607 96 S HA 0.770 5.240 4.470 -0.000 0.000 0.303 96 S C -0.750 173.900 174.600 0.083 0.000 1.086 96 S CA -0.307 57.940 58.200 0.078 0.000 0.995 96 S CB 1.959 65.209 63.200 0.083 0.000 1.084 96 S HN 1.305 nan 8.310 nan 0.000 0.507 97 L N 1.851 123.153 121.223 0.131 0.000 2.476 97 L HA 0.784 5.123 4.340 -0.000 0.000 0.269 97 L C -0.940 176.047 176.870 0.196 0.000 0.965 97 L CA -0.115 54.807 54.840 0.138 0.000 0.845 97 L CB 1.283 43.409 42.059 0.113 0.000 1.259 97 L HN 0.801 nan 8.230 nan 0.000 0.403 98 A N 5.560 128.459 122.820 0.131 0.000 2.337 98 A HA 0.948 5.268 4.320 -0.000 0.000 0.329 98 A C -1.492 176.159 177.584 0.112 0.000 1.146 98 A CA -0.483 51.616 52.037 0.104 0.000 0.800 98 A CB 1.105 20.153 19.000 0.079 0.000 1.220 98 A HN 0.654 nan 8.150 nan 0.000 0.472 99 L N 0.903 122.191 121.223 0.110 0.000 2.422 99 L HA 0.821 5.161 4.340 -0.000 0.000 0.264 99 L C -0.092 176.860 176.870 0.137 0.000 0.984 99 L CA -0.505 54.413 54.840 0.130 0.000 0.819 99 L CB 2.377 44.512 42.059 0.126 0.000 1.330 99 L HN 0.853 nan 8.230 nan 0.000 0.410 100 A N 0.878 123.828 122.820 0.217 0.000 2.455 100 A HA 0.666 4.986 4.320 -0.000 0.000 0.300 100 A C -1.775 176.021 177.584 0.355 0.000 1.040 100 A CA -0.428 51.727 52.037 0.196 0.000 0.697 100 A CB 1.451 20.571 19.000 0.201 0.000 1.265 100 A HN 0.869 nan 8.150 nan 0.000 0.407 101 H N 2.230 121.368 119.070 0.113 0.000 2.572 101 H HA 0.566 5.122 4.556 -0.000 0.000 0.359 101 H C -1.257 174.085 175.328 0.023 0.000 1.134 101 H CA -0.596 55.418 56.048 -0.057 0.000 1.187 101 H CB 1.489 31.213 29.762 -0.063 0.000 1.597 101 H HN 0.785 nan 8.280 nan 0.000 0.524 102 N N 3.655 122.145 118.700 -0.351 0.000 2.461 102 N HA 0.451 5.191 4.740 -0.000 0.000 0.284 102 N C -0.791 174.359 175.510 -0.599 0.000 1.049 102 N CA 0.200 53.005 53.050 -0.408 0.000 0.889 102 N CB 1.874 40.273 38.487 -0.146 0.000 1.365 102 N HN 1.002 nan 8.380 nan 0.000 0.499 103 G N 2.234 110.631 108.800 -0.673 0.000 2.291 103 G HA2 0.012 3.971 3.960 -0.000 0.000 0.249 103 G HA3 0.012 3.971 3.960 -0.000 0.000 0.249 103 G C -1.924 172.869 174.900 -0.178 0.000 1.340 103 G CA -0.845 44.067 45.100 -0.313 0.000 1.017 103 G HN 0.745 nan 8.290 nan 0.000 0.470 104 N N -1.069 117.748 118.700 0.195 0.000 2.516 104 N HA 0.524 5.263 4.740 -0.000 0.000 0.268 104 N C -1.177 174.522 175.510 0.316 0.000 1.096 104 N CA -0.650 52.561 53.050 0.267 0.000 0.954 104 N CB 1.520 40.082 38.487 0.125 0.000 1.676 104 N HN 0.602 nan 8.380 nan 0.000 0.490 105 L N 3.414 124.795 121.223 0.262 0.000 2.255 105 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 105 L C 1.142 178.097 176.870 0.141 0.000 1.046 105 L CA -0.591 54.370 54.840 0.202 0.000 0.816 105 L CB 1.415 43.540 42.059 0.111 0.000 1.197 105 L HN 0.499 nan 8.230 nan 0.000 0.427 106 V N 3.869 123.875 119.914 0.153 0.000 3.305 106 V HA -0.118 4.002 4.120 -0.000 0.000 0.269 106 V C 1.506 177.687 176.094 0.145 0.000 1.157 106 V CA 1.559 63.900 62.300 0.067 0.000 1.157 106 V CB -0.494 31.317 31.823 -0.021 0.000 0.772 106 V HN 1.026 nan 8.190 nan 0.000 0.498 107 N N -0.490 118.319 118.700 0.182 0.000 2.177 107 N HA 0.213 4.953 4.740 -0.000 0.000 0.218 107 N C 1.326 176.848 175.510 0.021 0.000 1.182 107 N CA 0.647 53.778 53.050 0.136 0.000 0.882 107 N CB 0.323 38.876 38.487 0.111 0.000 1.052 107 N HN 0.231 nan 8.380 nan 0.000 0.519 108 A N 1.132 123.961 122.820 0.015 0.000 1.927 108 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 108 A C 2.127 179.658 177.584 -0.088 0.000 1.185 108 A CA 2.446 54.458 52.037 -0.042 0.000 0.639 108 A CB -1.424 17.555 19.000 -0.036 0.000 0.820 108 A HN 0.392 nan 8.150 nan 0.000 0.451 109 T N -0.302 114.209 114.554 -0.070 0.000 2.622 109 T HA -0.251 4.098 4.350 -0.000 0.000 0.266 109 T C 2.026 176.677 174.700 -0.081 0.000 1.047 109 T CA 1.711 63.761 62.100 -0.084 0.000 1.159 109 T CB -0.387 68.446 68.868 -0.059 0.000 0.863 109 T HN 0.625 nan 8.240 nan 0.000 0.422 110 Q N 0.264 120.019 119.800 -0.074 0.000 1.978 110 Q HA -0.177 4.163 4.340 -0.000 0.000 0.211 110 Q C 2.401 178.361 176.000 -0.066 0.000 1.013 110 Q CA 1.812 57.563 55.803 -0.085 0.000 0.869 110 Q CB -0.512 28.146 28.738 -0.133 0.000 0.953 110 Q HN 0.401 nan 8.270 nan 0.000 0.415 111 L N 0.544 121.730 121.223 -0.062 0.000 2.127 111 L HA -0.224 4.115 4.340 -0.000 0.000 0.211 111 L C 2.302 179.171 176.870 -0.001 0.000 1.089 111 L CA 1.504 56.326 54.840 -0.030 0.000 0.757 111 L CB -0.328 41.715 42.059 -0.026 0.000 0.899 111 L HN 0.111 nan 8.230 nan 0.000 0.434 112 K N -0.577 119.770 120.400 -0.089 0.000 2.026 112 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 112 K C 2.211 178.831 176.600 0.033 0.000 1.048 112 K CA 1.529 57.714 56.287 -0.169 0.000 0.929 112 K CB -0.169 32.069 32.500 -0.436 0.000 0.713 112 K HN 0.396 nan 8.250 nan 0.000 0.439 113 Q N 0.658 120.453 119.800 -0.008 0.000 2.061 113 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 113 Q C 2.214 178.242 176.000 0.047 0.000 0.984 113 Q CA 1.670 57.488 55.803 0.025 0.000 0.846 113 Q CB -0.118 28.616 28.738 -0.008 0.000 0.902 113 Q HN 0.369 nan 8.270 nan 0.000 0.421 114 Q N 0.392 120.210 119.800 0.030 0.000 2.061 114 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 114 Q C 2.136 178.171 176.000 0.059 0.000 0.984 114 Q CA 1.222 57.041 55.803 0.028 0.000 0.846 114 Q CB -0.196 28.546 28.738 0.007 0.000 0.902 114 Q HN 0.370 nan 8.270 nan 0.000 0.421 115 L N 0.350 121.648 121.223 0.125 0.000 2.217 115 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 115 L C 2.163 179.119 176.870 0.144 0.000 1.107 115 L CA 0.888 55.821 54.840 0.155 0.000 0.783 115 L CB -0.117 42.139 42.059 0.328 0.000 0.919 115 L HN 0.240 nan 8.230 nan 0.000 0.442 116 E N -0.284 120.044 120.200 0.214 0.000 2.112 116 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 116 E C 1.746 178.385 176.600 0.066 0.000 0.979 116 E CA 0.566 57.066 56.400 0.166 0.000 0.814 116 E CB 0.145 29.966 29.700 0.202 0.000 0.762 116 E HN 0.441 nan 8.360 nan 0.000 0.460 117 N N 0.936 119.666 118.700 0.050 0.000 2.244 117 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 117 N C 1.260 176.771 175.510 0.000 0.000 1.016 117 N CA 0.892 53.953 53.050 0.019 0.000 0.866 117 N CB -0.022 38.473 38.487 0.012 0.000 0.980 117 N HN 0.266 nan 8.380 nan 0.000 0.430 118 Q N -0.619 119.179 119.800 -0.004 0.000 2.482 118 Q HA 0.203 4.543 4.340 -0.000 0.000 0.209 118 Q C 0.507 176.474 176.000 -0.056 0.000 0.961 118 Q CA 0.452 56.237 55.803 -0.031 0.000 0.945 118 Q CB 0.411 29.126 28.738 -0.037 0.000 1.012 118 Q HN 0.396 nan 8.270 nan 0.000 0.515 119 G N 0.503 109.273 108.800 -0.050 0.000 2.138 119 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.193 119 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.193 119 G C -0.069 174.747 174.900 -0.140 0.000 0.998 119 G CA -0.148 44.908 45.100 -0.074 0.000 0.668 119 G HN 0.212 nan 8.290 nan 0.000 0.516 120 S N 0.359 115.951 115.700 -0.182 0.000 2.545 120 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 120 S C 0.809 175.257 174.600 -0.254 0.000 1.299 120 S CA -0.282 57.688 58.200 -0.384 0.000 1.048 120 S CB 0.739 63.592 63.200 -0.578 0.000 0.938 120 S HN 0.333 nan 8.310 nan 0.000 0.496 121 I N 3.603 124.018 120.570 -0.259 0.000 2.353 121 I HA 0.324 4.493 4.170 -0.000 0.000 0.293 121 I C -0.898 175.160 176.117 -0.098 0.000 0.992 121 I CA -0.299 60.950 61.300 -0.086 0.000 1.268 121 I CB 0.831 38.814 38.000 -0.028 0.000 1.387 121 I HN 0.465 nan 8.210 nan 0.000 0.478 122 F N 4.487 124.525 119.950 0.147 0.000 2.427 122 F HA 0.329 4.856 4.527 -0.000 0.000 0.346 122 F C 1.216 177.060 175.800 0.073 0.000 1.120 122 F CA -0.290 57.772 58.000 0.103 0.000 1.033 122 F CB 1.461 40.489 39.000 0.046 0.000 1.126 122 F HN 0.446 nan 8.300 nan 0.000 0.462 123 Q N 0.560 120.506 119.800 0.242 0.000 2.353 123 Q HA 0.105 4.445 4.340 -0.000 0.000 0.240 123 Q C 0.768 176.850 176.000 0.138 0.000 0.868 123 Q CA 0.272 56.174 55.803 0.164 0.000 0.944 123 Q CB 0.919 29.745 28.738 0.146 0.000 1.104 123 Q HN 0.763 nan 8.270 nan 0.000 0.531 124 T N -3.156 111.488 114.554 0.149 0.000 2.919 124 T HA 0.350 4.700 4.350 -0.000 0.000 0.282 124 T C 0.595 175.342 174.700 0.078 0.000 1.020 124 T CA -0.621 61.536 62.100 0.095 0.000 0.994 124 T CB 1.795 70.705 68.868 0.069 0.000 1.180 124 T HN -0.179 nan 8.240 nan 0.000 0.566 125 S N 0.154 115.880 115.700 0.043 0.000 2.557 125 S HA 0.301 4.771 4.470 -0.000 0.000 0.223 125 S C 0.765 175.367 174.600 0.004 0.000 0.969 125 S CA -0.216 57.992 58.200 0.012 0.000 0.927 125 S CB -0.609 62.601 63.200 0.017 0.000 0.806 125 S HN 0.957 nan 8.310 nan 0.000 0.489 126 S N 0.776 116.491 115.700 0.026 0.000 2.584 126 S HA 0.264 4.733 4.470 -0.000 0.000 0.273 126 S C 0.525 175.151 174.600 0.042 0.000 1.311 126 S CA -0.530 57.698 58.200 0.047 0.000 1.034 126 S CB 0.835 64.067 63.200 0.054 0.000 0.939 126 S HN 0.127 nan 8.310 nan 0.000 0.513 127 D N 2.469 122.922 120.400 0.089 0.000 2.149 127 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 127 D C 1.805 178.152 176.300 0.077 0.000 0.990 127 D CA 1.639 55.682 54.000 0.071 0.000 0.839 127 D CB -0.874 40.002 40.800 0.128 0.000 0.948 127 D HN 0.734 nan 8.370 nan 0.000 0.460 128 T N 0.504 115.153 114.554 0.158 0.000 2.849 128 T HA -0.173 4.176 4.350 -0.000 0.000 0.270 128 T C 1.728 176.485 174.700 0.096 0.000 1.066 128 T CA 1.104 63.317 62.100 0.188 0.000 1.130 128 T CB -0.022 68.963 68.868 0.194 0.000 0.864 128 T HN 0.297 nan 8.240 nan 0.000 0.481 129 E N 0.283 120.539 120.200 0.093 0.000 2.076 129 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 129 E C 2.285 178.863 176.600 -0.036 0.000 0.979 129 E CA 0.599 57.044 56.400 0.075 0.000 0.807 129 E CB 0.017 29.795 29.700 0.130 0.000 0.761 129 E HN 0.255 nan 8.360 nan 0.000 0.454 130 V N 1.777 121.720 119.914 0.047 0.000 2.282 130 V HA -0.302 3.817 4.120 -0.000 0.000 0.249 130 V C 2.525 178.607 176.094 -0.021 0.000 1.057 130 V CA 1.794 64.142 62.300 0.079 0.000 1.032 130 V CB -0.618 31.194 31.823 -0.019 0.000 0.645 130 V HN 0.337 nan 8.190 nan 0.000 0.447 131 L N 0.896 122.038 121.223 -0.135 0.000 2.042 131 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 131 L C 2.450 179.188 176.870 -0.220 0.000 1.076 131 L CA 2.436 57.107 54.840 -0.282 0.000 0.749 131 L CB -1.033 40.672 42.059 -0.590 0.000 0.893 131 L HN 0.236 nan 8.230 nan 0.000 0.432 132 A N -1.463 121.253 122.820 -0.173 0.000 1.908 132 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 132 A C 2.218 179.715 177.584 -0.144 0.000 1.181 132 A CA 2.019 53.922 52.037 -0.224 0.000 0.627 132 A CB -1.066 17.705 19.000 -0.381 0.000 0.818 132 A HN 0.747 nan 8.150 nan 0.000 0.445 133 H N -0.701 118.234 119.070 -0.225 0.000 2.363 133 H HA 0.031 4.586 4.556 -0.000 0.000 0.301 133 H C 2.042 177.273 175.328 -0.160 0.000 1.074 133 H CA 1.024 56.941 56.048 -0.219 0.000 1.354 133 H CB -0.082 29.570 29.762 -0.183 0.000 1.397 133 H HN 0.371 nan 8.280 nan 0.000 0.516 134 L N 0.490 121.716 121.223 0.005 0.000 2.042 134 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 134 L C 2.393 179.203 176.870 -0.100 0.000 1.076 134 L CA 1.128 55.934 54.840 -0.057 0.000 0.749 134 L CB -0.435 41.569 42.059 -0.091 0.000 0.893 134 L HN 0.290 nan 8.230 nan 0.000 0.432 135 I N -0.043 120.443 120.570 -0.140 0.000 2.208 135 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 135 I C 2.712 178.753 176.117 -0.128 0.000 1.097 135 I CA 1.239 62.447 61.300 -0.153 0.000 1.363 135 I CB -0.204 37.685 38.000 -0.185 0.000 1.051 135 I HN 0.196 nan 8.210 nan 0.000 0.413 136 K N 1.843 122.157 120.400 -0.143 0.000 1.984 136 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 136 K C 1.223 177.752 176.600 -0.119 0.000 1.046 136 K CA 1.453 57.651 56.287 -0.148 0.000 0.934 136 K CB -0.164 32.214 32.500 -0.203 0.000 0.717 136 K HN 0.117 nan 8.250 nan 0.000 0.438 137 R N 0.869 121.293 120.500 -0.126 0.000 4.902 137 R HA 0.115 4.455 4.340 -0.000 0.000 0.201 137 R C -0.367 175.900 176.300 -0.055 0.000 2.020 137 R CA -0.053 55.988 56.100 -0.097 0.000 1.674 137 R CB -0.281 29.951 30.300 -0.113 0.000 1.349 137 R HN 0.046 nan 8.270 nan 0.000 0.813 138 S N -1.417 114.263 115.700 -0.034 0.000 2.542 138 S HA 0.453 4.922 4.470 -0.000 0.000 0.293 138 S C 1.138 175.769 174.600 0.052 0.000 1.089 138 S CA -0.701 57.513 58.200 0.024 0.000 0.961 138 S CB 1.794 65.008 63.200 0.022 0.000 1.062 138 S HN 0.323 nan 8.310 nan 0.000 0.483 139 G N 1.716 110.564 108.800 0.080 0.000 2.421 139 G HA2 0.058 4.018 3.960 -0.000 0.000 0.217 139 G HA3 0.058 4.018 3.960 -0.000 0.000 0.217 139 G C 0.256 175.172 174.900 0.026 0.000 1.143 139 G CA 0.521 45.620 45.100 -0.001 0.000 0.784 139 G HN 0.808 nan 8.290 nan 0.000 0.541 140 H N -1.329 117.743 119.070 0.004 0.000 2.836 140 H HA 0.218 4.774 4.556 -0.000 0.000 0.368 140 H C 0.841 176.213 175.328 0.074 0.000 1.164 140 H CA -0.570 55.502 56.048 0.040 0.000 1.425 140 H CB 0.468 30.241 29.762 0.018 0.000 1.414 140 H HN 0.011 nan 8.280 nan 0.000 0.614 141 F N 0.850 120.857 119.950 0.095 0.000 2.113 141 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 141 F C 1.067 176.882 175.800 0.026 0.000 1.103 141 F CA 1.318 59.339 58.000 0.035 0.000 1.248 141 F CB -0.230 38.781 39.000 0.019 0.000 0.999 141 F HN 0.611 nan 8.300 nan 0.000 0.475 142 T N -1.166 113.323 114.554 -0.109 0.000 2.934 142 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 142 T C 0.910 175.516 174.700 -0.156 0.000 1.005 142 T CA -0.406 61.554 62.100 -0.233 0.000 1.041 142 T CB 1.587 70.383 68.868 -0.120 0.000 1.042 142 T HN 0.185 nan 8.240 nan 0.000 0.505 143 L N 1.325 122.441 121.223 -0.178 0.000 2.056 143 L HA 0.091 4.430 4.340 -0.000 0.000 0.207 143 L C 2.644 179.421 176.870 -0.154 0.000 1.078 143 L CA 1.912 56.659 54.840 -0.156 0.000 0.749 143 L CB -1.094 40.877 42.059 -0.147 0.000 0.901 143 L HN 0.951 nan 8.230 nan 0.000 0.433 144 K N -0.698 119.620 120.400 -0.136 0.000 2.059 144 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 144 K C 1.698 178.210 176.600 -0.148 0.000 1.050 144 K CA 2.179 58.390 56.287 -0.125 0.000 0.927 144 K CB -0.296 32.149 32.500 -0.092 0.000 0.714 144 K HN 0.451 nan 8.250 nan 0.000 0.447 145 D N 0.328 120.638 120.400 -0.150 0.000 2.123 145 D HA -0.112 4.527 4.640 -0.000 0.000 0.200 145 D C 2.122 178.153 176.300 -0.448 0.000 0.976 145 D CA 0.987 54.839 54.000 -0.246 0.000 0.831 145 D CB -0.081 40.644 40.800 -0.126 0.000 0.974 145 D HN 0.388 nan 8.370 nan 0.000 0.469 146 Q N 0.304 119.925 119.800 -0.299 0.000 2.096 146 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 146 Q C 2.389 178.232 176.000 -0.261 0.000 0.982 146 Q CA 0.960 56.613 55.803 -0.251 0.000 0.850 146 Q CB 0.006 28.659 28.738 -0.142 0.000 0.901 146 Q HN 0.332 nan 8.270 nan 0.000 0.422 147 I N 0.517 120.936 120.570 -0.253 0.000 2.163 147 I HA -0.288 3.881 4.170 -0.000 0.000 0.240 147 I C 2.135 178.063 176.117 -0.315 0.000 1.081 147 I CA 1.204 62.333 61.300 -0.285 0.000 1.353 147 I CB -0.200 37.642 38.000 -0.263 0.000 1.054 147 I HN 0.106 nan 8.210 nan 0.000 0.407 148 K N 0.576 120.814 120.400 -0.269 0.000 2.044 148 K HA -0.275 4.044 4.320 -0.000 0.000 0.210 148 K C 1.955 178.440 176.600 -0.192 0.000 1.049 148 K CA 2.060 58.219 56.287 -0.214 0.000 0.927 148 K CB -0.570 31.867 32.500 -0.104 0.000 0.713 148 K HN 0.435 nan 8.250 nan 0.000 0.443 149 N N 0.493 119.043 118.700 -0.250 0.000 2.084 149 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 149 N C 1.558 176.987 175.510 -0.135 0.000 1.030 149 N CA 1.514 54.457 53.050 -0.179 0.000 0.849 149 N CB 0.072 38.385 38.487 -0.291 0.000 1.012 149 N HN 0.018 nan 8.380 nan 0.000 0.423 150 S N 1.103 116.685 115.700 -0.196 0.000 2.383 150 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 150 S C 2.089 176.549 174.600 -0.234 0.000 1.026 150 S CA 0.581 58.663 58.200 -0.197 0.000 0.981 150 S CB -0.203 62.852 63.200 -0.242 0.000 0.818 150 S HN 0.292 nan 8.310 nan 0.000 0.472 151 L N 1.862 122.895 121.223 -0.317 0.000 2.017 151 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 151 L C 2.631 179.431 176.870 -0.117 0.000 1.073 151 L CA 1.473 56.075 54.840 -0.397 0.000 0.745 151 L CB -0.819 40.779 42.059 -0.769 0.000 0.894 151 L HN 0.419 nan 8.230 nan 0.000 0.432 152 S N -0.864 114.836 115.700 0.001 0.000 2.537 152 S HA -0.123 4.347 4.470 -0.000 0.000 0.240 152 S C 1.659 176.312 174.600 0.088 0.000 0.981 152 S CA 0.876 59.161 58.200 0.142 0.000 0.948 152 S CB -0.313 62.966 63.200 0.130 0.000 0.759 152 S HN 0.430 nan 8.310 nan 0.000 0.531 153 M N 0.544 120.152 119.600 0.014 0.000 2.465 153 M HA 0.338 4.818 4.480 -0.000 0.000 0.249 153 M C -0.149 176.161 176.300 0.017 0.000 1.130 153 M CA 0.155 55.460 55.300 0.009 0.000 1.067 153 M CB -0.098 32.487 32.600 -0.025 0.000 1.394 153 M HN 0.219 nan 8.290 nan 0.000 0.483 154 L N 1.885 123.108 121.223 -0.000 0.000 2.371 154 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 154 L C 0.169 177.160 176.870 0.202 0.000 1.124 154 L CA -0.274 54.574 54.840 0.013 0.000 0.816 154 L CB 0.256 42.169 42.059 -0.243 0.000 1.129 154 L HN 0.010 nan 8.230 nan 0.000 0.448 155 K N 2.641 123.182 120.400 0.236 0.000 2.376 155 K HA 0.789 5.109 4.320 -0.000 0.000 0.257 155 K C 0.077 176.879 176.600 0.337 0.000 0.939 155 K CA -0.298 56.178 56.287 0.316 0.000 0.809 155 K CB 2.130 34.854 32.500 0.374 0.000 1.121 155 K HN 0.878 nan 8.250 nan 0.000 0.425 156 G N 1.050 110.074 108.800 0.374 0.000 2.265 156 G HA2 0.169 4.129 3.960 -0.000 0.000 0.246 156 G HA3 0.169 4.129 3.960 -0.000 0.000 0.246 156 G C -1.624 173.495 174.900 0.364 0.000 1.299 156 G CA -0.403 44.946 45.100 0.415 0.000 1.117 156 G HN 0.642 nan 8.290 nan 0.000 0.485 157 A N -0.216 122.844 122.820 0.399 0.000 2.301 157 A HA 0.917 5.237 4.320 -0.000 0.000 0.312 157 A C -0.654 177.118 177.584 0.312 0.000 1.182 157 A CA 0.264 52.407 52.037 0.177 0.000 0.826 157 A CB 0.375 19.475 19.000 0.167 0.000 1.134 157 A HN 2.195 nan 8.150 nan 0.000 0.501 158 Y N -0.791 119.564 120.300 0.092 0.000 2.333 158 Y HA 0.637 5.187 4.550 -0.000 0.000 0.319 158 Y C -0.556 175.286 175.900 -0.096 0.000 1.200 158 Y CA -0.977 57.118 58.100 -0.008 0.000 1.084 158 Y CB 0.473 38.804 38.460 -0.216 0.000 1.268 158 Y HN 0.896 nan 8.280 nan 0.000 0.422 159 A N 4.163 126.970 122.820 -0.022 0.000 2.318 159 A HA 0.854 5.173 4.320 -0.000 0.000 0.324 159 A C -1.895 175.685 177.584 -0.007 0.000 1.170 159 A CA -0.544 51.511 52.037 0.029 0.000 0.810 159 A CB 0.525 19.530 19.000 0.009 0.000 1.198 159 A HN 0.577 nan 8.150 nan 0.000 0.484 160 F N 1.526 121.629 119.950 0.255 0.000 2.529 160 F HA 0.546 5.073 4.527 -0.000 0.000 0.320 160 F C -0.198 175.676 175.800 0.124 0.000 1.118 160 F CA -0.622 57.490 58.000 0.188 0.000 0.915 160 F CB 2.066 41.131 39.000 0.109 0.000 1.161 160 F HN 0.394 nan 8.300 nan 0.000 0.445 161 L N 5.160 126.586 121.223 0.339 0.000 2.307 161 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 161 L C -0.834 176.148 176.870 0.186 0.000 1.023 161 L CA -0.517 54.453 54.840 0.217 0.000 0.810 161 L CB 1.690 43.859 42.059 0.185 0.000 1.231 161 L HN 0.489 nan 8.230 nan 0.000 0.423 162 I N 4.505 125.142 120.570 0.112 0.000 2.619 162 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 162 I C -0.469 175.682 176.117 0.056 0.000 1.100 162 I CA -0.437 60.901 61.300 0.062 0.000 1.043 162 I CB 2.198 40.186 38.000 -0.019 0.000 1.239 162 I HN 0.634 nan 8.210 nan 0.000 0.420 163 M N 3.944 123.590 119.600 0.076 0.000 2.603 163 M HA 0.737 5.217 4.480 -0.000 0.000 0.275 163 M C -1.143 175.214 176.300 0.095 0.000 1.226 163 M CA -0.311 55.041 55.300 0.086 0.000 0.870 163 M CB 2.514 35.224 32.600 0.182 0.000 1.716 163 M HN 0.562 nan 8.290 nan 0.000 0.482 164 T N -1.992 112.614 114.554 0.086 0.000 2.773 164 T HA 0.547 4.896 4.350 -0.000 0.000 0.278 164 T C 0.467 175.258 174.700 0.152 0.000 1.011 164 T CA -0.322 61.827 62.100 0.083 0.000 1.014 164 T CB 1.287 70.166 68.868 0.019 0.000 1.293 164 T HN 0.774 nan 8.240 nan 0.000 0.554 165 E N 0.560 120.837 120.200 0.129 0.000 2.171 165 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 165 E C 1.925 178.680 176.600 0.259 0.000 0.997 165 E CA 2.348 58.848 56.400 0.167 0.000 0.810 165 E CB -0.372 29.392 29.700 0.106 0.000 0.738 165 E HN 0.867 nan 8.360 nan 0.000 0.467 166 T N -3.765 110.888 114.554 0.165 0.000 2.959 166 T HA 0.285 4.635 4.350 -0.000 0.000 0.254 166 T C 0.442 175.041 174.700 -0.169 0.000 1.003 166 T CA -0.359 61.817 62.100 0.127 0.000 0.950 166 T CB 0.581 69.472 68.868 0.038 0.000 1.090 166 T HN -0.078 nan 8.240 nan 0.000 0.503 167 E N 0.140 120.105 120.200 -0.392 0.000 2.433 167 E HA 0.601 4.951 4.350 -0.000 0.000 0.278 167 E C -1.737 174.451 176.600 -0.687 0.000 0.976 167 E CA -0.871 55.043 56.400 -0.811 0.000 0.793 167 E CB 2.643 32.086 29.700 -0.428 0.000 1.311 167 E HN 0.176 nan 8.360 nan 0.000 0.460 168 M N 2.201 121.377 119.600 -0.707 0.000 2.393 168 M HA 0.565 5.044 4.480 -0.000 0.000 0.316 168 M C -1.913 174.270 176.300 -0.196 0.000 1.087 168 M CA -0.529 54.628 55.300 -0.238 0.000 0.937 168 M CB 1.175 33.778 32.600 0.006 0.000 1.668 168 M HN 0.523 nan 8.290 nan 0.000 0.438 169 I N 4.578 125.094 120.570 -0.091 0.000 2.466 169 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 169 I C -1.252 174.865 176.117 0.001 0.000 1.026 169 I CA -0.726 60.530 61.300 -0.074 0.000 1.078 169 I CB 2.300 40.242 38.000 -0.096 0.000 1.249 169 I HN 0.411 nan 8.210 nan 0.000 0.429 170 V N 5.146 125.074 119.914 0.024 0.000 2.656 170 V HA 0.920 5.040 4.120 -0.000 0.000 0.307 170 V C -0.390 175.786 176.094 0.136 0.000 1.051 170 V CA -0.532 61.823 62.300 0.092 0.000 0.893 170 V CB 1.729 33.595 31.823 0.072 0.000 0.999 170 V HN 0.804 nan 8.190 nan 0.000 0.426 171 A N 4.079 127.034 122.820 0.226 0.000 2.547 171 A HA 0.886 5.206 4.320 -0.000 0.000 0.297 171 A C -1.846 175.982 177.584 0.408 0.000 1.056 171 A CA -0.467 51.766 52.037 0.327 0.000 0.688 171 A CB 1.801 20.922 19.000 0.202 0.000 1.282 171 A HN 0.937 nan 8.150 nan 0.000 0.400 172 L N 2.661 124.134 121.223 0.417 0.000 2.365 172 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 172 L C -0.058 176.879 176.870 0.113 0.000 1.000 172 L CA -0.346 54.611 54.840 0.195 0.000 0.819 172 L CB 1.630 43.734 42.059 0.075 0.000 1.284 172 L HN 0.852 nan 8.230 nan 0.000 0.418 173 D N 5.321 125.451 120.400 -0.450 0.000 2.443 173 D HA -0.005 4.635 4.640 -0.000 0.000 0.234 173 D C -2.106 174.026 176.300 -0.280 0.000 1.172 173 D CA -0.912 52.630 54.000 -0.765 0.000 0.878 173 D CB 0.952 41.026 40.800 -1.211 0.000 1.204 173 D HN 0.490 nan 8.370 nan 0.000 0.453 174 P HA -0.042 nan 4.420 nan 0.000 0.242 174 P C -0.039 177.164 177.300 -0.161 0.000 1.197 174 P CA 0.425 63.409 63.100 -0.193 0.000 0.765 174 P CB 0.035 31.636 31.700 -0.165 0.000 0.936 175 N N -0.165 118.431 118.700 -0.173 0.000 2.325 175 N HA 0.146 4.886 4.740 -0.000 0.000 0.182 175 N C 1.242 176.642 175.510 -0.183 0.000 1.088 175 N CA 0.677 53.624 53.050 -0.172 0.000 0.879 175 N CB -0.643 37.733 38.487 -0.186 0.000 0.983 175 N HN 0.026 nan 8.380 nan 0.000 0.471 176 G N 1.158 109.847 108.800 -0.185 0.000 2.395 176 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.300 176 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.300 176 G C 0.710 175.520 174.900 -0.151 0.000 0.998 176 G CA 0.352 45.361 45.100 -0.153 0.000 1.046 176 G HN 0.326 nan 8.290 nan 0.000 0.513 177 L N -1.436 119.671 121.223 -0.192 0.000 2.083 177 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 177 L C 1.899 178.684 176.870 -0.142 0.000 1.083 177 L CA 1.057 55.775 54.840 -0.203 0.000 0.752 177 L CB -0.162 41.713 42.059 -0.306 0.000 0.899 177 L HN 0.216 nan 8.230 nan 0.000 0.433 178 R N 0.077 120.501 120.500 -0.126 0.000 2.474 178 R HA 0.373 4.713 4.340 -0.000 0.000 0.295 178 R C -2.285 173.971 176.300 -0.072 0.000 0.980 178 R CA -2.978 53.062 56.100 -0.100 0.000 0.934 178 R CB -0.233 30.005 30.300 -0.103 0.000 1.101 178 R HN -0.146 nan 8.270 nan 0.000 0.469 179 P HA 0.261 nan 4.420 nan 0.000 0.272 179 P C -0.867 176.429 177.300 -0.006 0.000 1.230 179 P CA -0.445 62.636 63.100 -0.031 0.000 0.788 179 P CB 0.831 32.505 31.700 -0.044 0.000 0.949 180 L N 1.110 122.350 121.223 0.030 0.000 2.641 180 L HA 0.426 4.765 4.340 -0.000 0.000 0.261 180 L C -1.118 175.812 176.870 0.100 0.000 0.926 180 L CA 0.069 54.939 54.840 0.049 0.000 0.917 180 L CB 1.776 43.864 42.059 0.049 0.000 1.361 180 L HN 0.419 nan 8.230 nan 0.000 0.417 181 S N 4.115 119.901 115.700 0.142 0.000 2.632 181 S HA 0.835 5.305 4.470 -0.000 0.000 0.289 181 S C -0.820 173.976 174.600 0.327 0.000 1.115 181 S CA -0.648 57.701 58.200 0.249 0.000 0.889 181 S CB 2.021 65.496 63.200 0.458 0.000 1.116 181 S HN 0.472 nan 8.310 nan 0.000 0.486 182 I N 0.722 121.405 120.570 0.188 0.000 2.646 182 I HA 0.773 4.943 4.170 -0.000 0.000 0.299 182 I C 0.446 176.418 176.117 -0.242 0.000 1.036 182 I CA -0.401 60.956 61.300 0.095 0.000 1.074 182 I CB 2.223 40.238 38.000 0.025 0.000 1.258 182 I HN 0.789 nan 8.210 nan 0.000 0.430 183 G N 5.077 113.646 108.800 -0.385 0.000 2.725 183 G HA2 0.754 4.713 3.960 -0.000 0.000 0.288 183 G HA3 0.754 4.713 3.960 -0.000 0.000 0.288 183 G C -1.392 173.286 174.900 -0.370 0.000 1.399 183 G CA -0.626 44.008 45.100 -0.777 0.000 0.859 183 G HN 0.230 nan 8.290 nan 0.000 0.479 184 M N 0.808 120.203 119.600 -0.343 0.000 2.321 184 M HA 0.487 4.967 4.480 -0.000 0.000 0.315 184 M C -0.613 175.601 176.300 -0.143 0.000 1.052 184 M CA -0.521 54.622 55.300 -0.261 0.000 0.936 184 M CB 1.709 34.149 32.600 -0.267 0.000 1.639 184 M HN 0.385 nan 8.290 nan 0.000 0.433 185 M N 2.342 121.901 119.600 -0.068 0.000 2.158 185 M HA 0.421 4.901 4.480 -0.000 0.000 0.326 185 M C 0.861 177.144 176.300 -0.028 0.000 1.014 185 M CA -0.103 55.204 55.300 0.010 0.000 0.961 185 M CB 0.804 33.490 32.600 0.144 0.000 1.327 185 M HN 1.040 nan 8.290 nan 0.000 0.393 186 G N 2.017 110.780 108.800 -0.062 0.000 2.609 186 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.288 186 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.288 186 G C 0.311 175.147 174.900 -0.107 0.000 1.211 186 G CA 0.390 45.448 45.100 -0.071 0.000 0.963 186 G HN 0.579 nan 8.290 nan 0.000 0.541 187 D N 2.142 122.487 120.400 -0.091 0.000 2.379 187 D HA 0.494 5.133 4.640 -0.000 0.000 0.208 187 D C 1.442 177.670 176.300 -0.118 0.000 1.065 187 D CA 0.867 54.804 54.000 -0.105 0.000 0.848 187 D CB 0.248 41.031 40.800 -0.029 0.000 0.949 187 D HN 0.799 nan 8.370 nan 0.000 0.509 188 A N 0.278 123.060 122.820 -0.063 0.000 2.366 188 A HA 0.350 4.670 4.320 -0.000 0.000 0.249 188 A C -0.724 176.817 177.584 -0.071 0.000 1.084 188 A CA 0.025 52.089 52.037 0.045 0.000 0.794 188 A CB 0.238 19.323 19.000 0.141 0.000 1.034 188 A HN 0.028 nan 8.150 nan 0.000 0.491 189 Y N -0.272 120.112 120.300 0.141 0.000 2.409 189 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 189 Y C 0.007 175.958 175.900 0.086 0.000 1.033 189 Y CA -0.364 57.792 58.100 0.094 0.000 1.094 189 Y CB 2.313 40.842 38.460 0.115 0.000 1.210 189 Y HN 0.430 nan 8.280 nan 0.000 0.456 190 V N 3.511 123.535 119.914 0.184 0.000 2.789 190 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 190 V C -1.093 175.090 176.094 0.148 0.000 1.073 190 V CA -0.954 61.404 62.300 0.098 0.000 0.921 190 V CB 2.079 34.005 31.823 0.171 0.000 1.009 190 V HN 0.458 nan 8.190 nan 0.000 0.426 191 V N 2.329 122.209 119.914 -0.055 0.000 2.686 191 V HA 0.946 5.066 4.120 -0.000 0.000 0.306 191 V C -0.193 175.791 176.094 -0.183 0.000 1.065 191 V CA -0.240 62.069 62.300 0.014 0.000 0.894 191 V CB 1.798 33.632 31.823 0.019 0.000 1.004 191 V HN 1.200 nan 8.190 nan 0.000 0.424 192 A N 2.768 125.528 122.820 -0.101 0.000 2.549 192 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 192 A C 0.721 178.251 177.584 -0.091 0.000 1.061 192 A CA -0.031 51.910 52.037 -0.160 0.000 0.690 192 A CB 1.828 20.618 19.000 -0.349 0.000 1.287 192 A HN 0.720 nan 8.150 nan 0.000 0.402 193 S N 0.386 116.060 115.700 -0.043 0.000 2.387 193 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 193 S C 0.592 175.163 174.600 -0.048 0.000 1.035 193 S CA 1.732 59.911 58.200 -0.035 0.000 1.014 193 S CB -0.166 63.015 63.200 -0.032 0.000 0.836 193 S HN 0.733 nan 8.310 nan 0.000 0.466 194 E N -0.435 119.712 120.200 -0.088 0.000 2.343 194 E HA 0.275 4.625 4.350 -0.000 0.000 0.270 194 E C 0.473 176.940 176.600 -0.223 0.000 0.895 194 E CA -0.099 56.250 56.400 -0.086 0.000 0.767 194 E CB 1.560 31.252 29.700 -0.014 0.000 1.248 194 E HN 0.210 nan 8.360 nan 0.000 0.440 195 T N -2.896 111.580 114.554 -0.130 0.000 2.995 195 T HA -0.121 4.228 4.350 -0.000 0.000 0.269 195 T C 2.103 176.760 174.700 -0.072 0.000 1.091 195 T CA 1.094 63.119 62.100 -0.125 0.000 1.128 195 T CB -0.807 68.164 68.868 0.172 0.000 0.891 195 T HN 0.707 nan 8.240 nan 0.000 0.492 196 C N 1.936 121.213 119.300 -0.039 0.000 2.413 196 C HA 0.252 4.712 4.460 -0.000 0.000 0.277 196 C C 3.114 178.119 174.990 0.024 0.000 1.265 196 C CA 0.057 59.079 59.018 0.008 0.000 1.752 196 C CB -1.819 25.914 27.740 -0.011 0.000 1.998 196 C HN 0.636 nan 8.230 nan 0.000 0.489 197 A N 0.681 123.483 122.820 -0.030 0.000 1.997 197 A HA -0.058 4.262 4.320 -0.000 0.000 0.221 197 A C 1.830 179.532 177.584 0.196 0.000 1.172 197 A CA 2.009 54.072 52.037 0.043 0.000 0.645 197 A CB -0.810 18.244 19.000 0.091 0.000 0.813 197 A HN 0.589 nan 8.150 nan 0.000 0.454 198 F N 0.276 120.353 119.950 0.212 0.000 2.098 198 F HA -0.020 4.507 4.527 -0.000 0.000 0.294 198 F C 1.993 177.874 175.800 0.134 0.000 1.107 198 F CA 0.899 59.017 58.000 0.197 0.000 1.234 198 F CB -1.324 37.789 39.000 0.188 0.000 1.002 198 F HN 0.211 nan 8.300 nan 0.000 0.472 199 D N 0.497 121.080 120.400 0.305 0.000 2.204 199 D HA -0.212 4.428 4.640 -0.000 0.000 0.189 199 D C 2.394 178.765 176.300 0.118 0.000 1.006 199 D CA 1.959 56.058 54.000 0.165 0.000 0.855 199 D CB -0.813 40.052 40.800 0.107 0.000 0.946 199 D HN 0.040 nan 8.370 nan 0.000 0.448 200 V N 0.164 120.139 119.914 0.102 0.000 2.469 200 V HA -0.176 3.943 4.120 -0.000 0.000 0.251 200 V C 2.191 178.319 176.094 0.056 0.000 1.064 200 V CA 1.772 64.106 62.300 0.057 0.000 1.066 200 V CB -0.427 31.422 31.823 0.043 0.000 0.667 200 V HN 0.313 nan 8.190 nan 0.000 0.461 201 V N -2.701 117.288 119.914 0.126 0.000 3.578 201 V HA 0.660 4.780 4.120 -0.000 0.000 0.290 201 V C 1.324 177.503 176.094 0.142 0.000 1.376 201 V CA 0.580 62.956 62.300 0.128 0.000 1.083 201 V CB -0.202 31.737 31.823 0.193 0.000 0.911 201 V HN 0.675 nan 8.190 nan 0.000 0.433 202 G N 0.181 109.063 108.800 0.138 0.000 2.132 202 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.228 202 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.228 202 G C 0.260 175.235 174.900 0.124 0.000 1.000 202 G CA 0.194 45.362 45.100 0.112 0.000 0.693 202 G HN 1.642 nan 8.290 nan 0.000 0.515 203 A N 0.059 122.989 122.820 0.183 0.000 2.327 203 A HA 0.769 5.089 4.320 -0.000 0.000 0.283 203 A C 0.652 178.233 177.584 -0.006 0.000 1.127 203 A CA 0.611 52.705 52.037 0.095 0.000 0.810 203 A CB 0.653 19.768 19.000 0.191 0.000 1.066 203 A HN 0.695 nan 8.150 nan 0.000 0.492 204 T N 2.307 116.795 114.554 -0.109 0.000 2.817 204 T HA 0.291 4.640 4.350 -0.000 0.000 0.293 204 T C -0.193 174.350 174.700 -0.261 0.000 0.964 204 T CA 0.328 62.364 62.100 -0.106 0.000 1.085 204 T CB 0.059 68.880 68.868 -0.078 0.000 0.921 204 T HN 0.440 nan 8.240 nan 0.000 0.502 205 Y N 3.528 123.678 120.300 -0.249 0.000 2.712 205 Y HA 0.170 4.720 4.550 -0.000 0.000 0.333 205 Y C 0.532 176.342 175.900 -0.150 0.000 1.225 205 Y CA -0.069 57.896 58.100 -0.224 0.000 1.499 205 Y CB 0.359 38.825 38.460 0.010 0.000 1.288 205 Y HN 0.556 nan 8.280 nan 0.000 0.575 206 L N 5.189 125.976 121.223 -0.727 0.000 2.590 206 L HA 0.438 4.778 4.340 -0.000 0.000 0.181 206 L C -0.210 176.273 176.870 -0.645 0.000 1.134 206 L CA 0.868 55.417 54.840 -0.485 0.000 0.850 206 L CB -0.023 41.851 42.059 -0.309 0.000 1.172 206 L HN 0.858 nan 8.230 nan 0.000 0.498 207 R N -1.784 118.211 120.500 -0.841 0.000 2.789 207 R HA 0.345 4.685 4.340 -0.000 0.000 0.279 207 R C -1.277 174.857 176.300 -0.276 0.000 1.010 207 R CA -0.878 54.907 56.100 -0.525 0.000 0.855 207 R CB 0.417 30.636 30.300 -0.136 0.000 1.312 207 R HN -0.236 nan 8.270 nan 0.000 0.479 208 E N 0.967 121.191 120.200 0.039 0.000 2.343 208 E HA 0.219 4.568 4.350 -0.000 0.000 0.269 208 E C -0.098 176.534 176.600 0.053 0.000 1.047 208 E CA -0.700 55.764 56.400 0.108 0.000 0.874 208 E CB 1.572 31.373 29.700 0.167 0.000 1.033 208 E HN 0.302 nan 8.360 nan 0.000 0.409 209 V N 3.206 123.155 119.914 0.059 0.000 2.585 209 V HA -0.060 4.060 4.120 -0.000 0.000 0.296 209 V C 0.797 176.911 176.094 0.032 0.000 1.035 209 V CA 0.196 62.525 62.300 0.049 0.000 1.084 209 V CB 0.362 32.225 31.823 0.067 0.000 0.953 209 V HN 0.458 nan 8.190 nan 0.000 0.483 210 E N 6.278 126.486 120.200 0.014 0.000 2.338 210 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 210 E C -2.372 174.194 176.600 -0.057 0.000 1.029 210 E CA -2.308 54.080 56.400 -0.020 0.000 0.872 210 E CB 0.988 30.672 29.700 -0.028 0.000 1.015 210 E HN 0.420 nan 8.360 nan 0.000 0.417 211 P HA 0.021 nan 4.420 nan 0.000 0.263 211 P C 0.601 177.762 177.300 -0.231 0.000 1.195 211 P CA 0.664 63.678 63.100 -0.142 0.000 0.762 211 P CB 0.373 31.980 31.700 -0.156 0.000 0.799 212 G N 1.442 110.031 108.800 -0.351 0.000 2.143 212 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 212 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 212 G C 0.090 174.479 174.900 -0.852 0.000 0.981 212 G CA 0.028 44.587 45.100 -0.902 0.000 0.665 212 G HN 0.638 nan 8.290 nan 0.000 0.528 213 E N -0.523 119.528 120.200 -0.249 0.000 2.250 213 E HA 0.754 5.104 4.350 -0.000 0.000 0.265 213 E C -0.001 176.784 176.600 0.308 0.000 1.033 213 E CA -0.994 55.400 56.400 -0.009 0.000 0.888 213 E CB 0.793 30.496 29.700 0.006 0.000 1.151 213 E HN 0.346 nan 8.360 nan 0.000 0.412 214 M N 4.218 123.977 119.600 0.265 0.000 2.324 214 M HA 0.355 4.835 4.480 -0.000 0.000 0.288 214 M C -2.144 174.210 176.300 0.091 0.000 1.097 214 M CA -0.610 54.836 55.300 0.242 0.000 0.928 214 M CB 1.234 34.003 32.600 0.282 0.000 1.648 214 M HN 0.468 nan 8.290 nan 0.000 0.460 215 L N 5.321 126.568 121.223 0.041 0.000 2.329 215 L HA 0.644 4.984 4.340 -0.000 0.000 0.279 215 L C -1.206 175.614 176.870 -0.083 0.000 1.014 215 L CA -0.904 53.915 54.840 -0.035 0.000 0.814 215 L CB 1.980 44.010 42.059 -0.047 0.000 1.257 215 L HN 0.646 nan 8.230 nan 0.000 0.424 216 I N 3.727 124.217 120.570 -0.133 0.000 2.410 216 I HA 0.441 4.610 4.170 -0.000 0.000 0.286 216 I C -0.491 175.463 176.117 -0.273 0.000 1.009 216 I CA 0.108 61.297 61.300 -0.185 0.000 1.111 216 I CB 1.776 39.684 38.000 -0.154 0.000 1.262 216 I HN 0.364 nan 8.210 nan 0.000 0.443 217 I N 7.052 127.401 120.570 -0.368 0.000 2.509 217 I HA 0.569 4.739 4.170 -0.000 0.000 0.293 217 I C -0.449 175.207 176.117 -0.768 0.000 1.020 217 I CA -0.203 60.802 61.300 -0.492 0.000 1.088 217 I CB 1.705 39.454 38.000 -0.418 0.000 1.267 217 I HN 0.802 nan 8.210 nan 0.000 0.430 218 N N 1.429 119.729 118.700 -0.666 0.000 3.378 218 N HA 0.249 4.988 4.740 -0.000 0.000 0.294 218 N C -0.604 174.880 175.510 -0.043 0.000 1.544 218 N CA -0.747 51.907 53.050 -0.660 0.000 0.872 218 N CB 0.324 38.592 38.487 -0.365 0.000 1.670 218 N HN 0.224 nan 8.380 nan 0.000 0.551 219 D N -0.898 119.637 120.400 0.225 0.000 2.392 219 D HA 0.036 4.676 4.640 -0.000 0.000 0.228 219 D C -0.073 176.341 176.300 0.190 0.000 1.003 219 D CA 1.027 55.231 54.000 0.340 0.000 0.917 219 D CB 0.069 41.043 40.800 0.290 0.000 0.890 219 D HN 0.555 nan 8.370 nan 0.000 0.532 220 E N -1.030 119.233 120.200 0.105 0.000 2.601 220 E HA 0.448 4.797 4.350 -0.000 0.000 0.219 220 E C 0.741 177.381 176.600 0.066 0.000 0.964 220 E CA -0.050 56.397 56.400 0.079 0.000 1.050 220 E CB 1.489 31.215 29.700 0.044 0.000 1.068 220 E HN 0.138 nan 8.360 nan 0.000 0.496 221 G N 0.605 109.434 108.800 0.048 0.000 2.293 221 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.282 221 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.282 221 G C -1.411 173.368 174.900 -0.201 0.000 1.299 221 G CA -0.542 44.579 45.100 0.035 0.000 1.018 221 G HN 0.049 nan 8.290 nan 0.000 0.478 222 M N 0.423 119.845 119.600 -0.297 0.000 2.383 222 M HA 0.743 5.223 4.480 -0.000 0.000 0.325 222 M C -0.915 175.267 176.300 -0.197 0.000 1.092 222 M CA -0.678 54.372 55.300 -0.416 0.000 0.961 222 M CB 1.539 33.685 32.600 -0.755 0.000 1.672 222 M HN 0.504 nan 8.290 nan 0.000 0.438 223 K N 2.202 122.503 120.400 -0.165 0.000 2.422 223 K HA 0.471 4.790 4.320 -0.000 0.000 0.251 223 K C -1.291 175.266 176.600 -0.071 0.000 0.933 223 K CA -0.668 55.564 56.287 -0.092 0.000 0.798 223 K CB 2.421 34.879 32.500 -0.071 0.000 1.238 223 K HN 0.705 nan 8.250 nan 0.000 0.428 224 S N 1.680 117.357 115.700 -0.038 0.000 2.608 224 S HA 0.427 4.897 4.470 -0.000 0.000 0.291 224 S C -1.128 173.474 174.600 0.003 0.000 1.146 224 S CA -0.408 57.783 58.200 -0.014 0.000 1.043 224 S CB 1.116 64.311 63.200 -0.008 0.000 1.037 224 S HN 0.637 nan 8.310 nan 0.000 0.520 225 E N 1.206 121.423 120.200 0.028 0.000 2.388 225 E HA 0.312 4.662 4.350 -0.000 0.000 0.289 225 E C -1.205 175.441 176.600 0.076 0.000 0.944 225 E CA -0.783 55.642 56.400 0.042 0.000 0.792 225 E CB 0.894 30.620 29.700 0.044 0.000 1.239 225 E HN 0.534 nan 8.360 nan 0.000 0.412 226 R N 2.032 122.558 120.500 0.042 0.000 2.560 226 R HA 0.350 4.689 4.340 -0.000 0.000 0.270 226 R C 0.449 176.810 176.300 0.102 0.000 1.074 226 R CA -0.143 55.952 56.100 -0.008 0.000 1.140 226 R CB 0.058 30.323 30.300 -0.058 0.000 1.073 226 R HN 0.662 nan 8.270 nan 0.000 0.527 227 F N -3.306 116.657 119.950 0.022 0.000 2.974 227 F HA 0.447 4.974 4.527 -0.000 0.000 0.357 227 F C -0.142 175.682 175.800 0.039 0.000 1.114 227 F CA -0.697 57.318 58.000 0.025 0.000 1.099 227 F CB 0.722 39.740 39.000 0.031 0.000 1.205 227 F HN 0.211 nan 8.300 nan 0.000 0.535 228 S N 1.575 117.104 115.700 -0.285 0.000 2.536 228 S HA 0.383 4.852 4.470 -0.000 0.000 0.246 228 S C 0.546 175.046 174.600 -0.168 0.000 1.077 228 S CA -0.483 57.613 58.200 -0.173 0.000 1.091 228 S CB 0.531 63.596 63.200 -0.225 0.000 1.148 228 S HN 0.168 nan 8.310 nan 0.000 0.447 229 M N 2.254 121.807 119.600 -0.079 0.000 2.132 229 M HA 0.028 4.508 4.480 -0.000 0.000 0.263 229 M C 0.991 177.251 176.300 -0.066 0.000 1.065 229 M CA 1.160 56.420 55.300 -0.066 0.000 1.122 229 M CB -1.202 31.380 32.600 -0.029 0.000 1.365 229 M HN 0.742 nan 8.290 nan 0.000 0.411 230 N N 2.236 120.906 118.700 -0.051 0.000 2.422 230 N HA 0.330 5.070 4.740 -0.000 0.000 0.264 230 N C -0.666 174.804 175.510 -0.066 0.000 1.063 230 N CA -0.240 52.782 53.050 -0.045 0.000 0.959 230 N CB 1.165 39.639 38.487 -0.022 0.000 1.087 230 N HN 0.432 nan 8.380 nan 0.000 0.483 231 I N -0.857 119.668 120.570 -0.075 0.000 2.646 231 I HA 0.518 4.687 4.170 -0.000 0.000 0.299 231 I C -0.896 175.172 176.117 -0.082 0.000 1.036 231 I CA -0.957 60.285 61.300 -0.097 0.000 1.074 231 I CB 2.270 40.194 38.000 -0.126 0.000 1.258 231 I HN 0.559 nan 8.210 nan 0.000 0.430 232 N N 5.388 124.034 118.700 -0.090 0.000 2.762 232 N HA 0.243 4.983 4.740 -0.000 0.000 0.252 232 N C -0.782 174.658 175.510 -0.116 0.000 1.269 232 N CA -0.647 52.353 53.050 -0.084 0.000 0.799 232 N CB 1.069 39.523 38.487 -0.056 0.000 1.173 232 N HN 0.757 nan 8.380 nan 0.000 0.516 233 R N 1.625 122.033 120.500 -0.154 0.000 2.730 233 R HA -0.104 4.236 4.340 -0.000 0.000 0.327 233 R C -0.470 175.732 176.300 -0.163 0.000 0.825 233 R CA 0.911 56.882 56.100 -0.215 0.000 1.130 233 R CB -0.053 30.030 30.300 -0.363 0.000 0.883 233 R HN 0.596 nan 8.270 nan 0.000 0.407 234 S N 4.107 119.717 115.700 -0.150 0.000 2.564 234 S HA 0.172 4.642 4.470 -0.000 0.000 0.141 234 S C -0.154 174.379 174.600 -0.113 0.000 1.474 234 S CA -0.947 57.185 58.200 -0.112 0.000 1.236 234 S CB 0.024 63.157 63.200 -0.112 0.000 1.481 234 S HN 0.596 nan 8.310 nan 0.000 0.397 235 I N 2.305 122.838 120.570 -0.062 0.000 2.692 235 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 235 I C 0.960 177.085 176.117 0.014 0.000 1.159 235 I CA -0.333 60.950 61.300 -0.029 0.000 1.423 235 I CB 0.552 38.576 38.000 0.039 0.000 1.380 235 I HN 0.873 nan 8.210 nan 0.000 0.580 236 C N 6.543 125.828 119.300 -0.024 0.000 2.523 236 C HA -0.014 4.445 4.460 -0.000 0.000 0.406 236 C C 1.887 176.956 174.990 0.131 0.000 1.449 236 C CA 0.402 59.426 59.018 0.010 0.000 1.588 236 C CB -0.442 27.277 27.740 -0.035 0.000 2.514 236 C HN 0.975 nan 8.230 nan 0.000 0.606 237 S N 4.306 120.120 115.700 0.189 0.000 2.406 237 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 237 S C 1.925 176.732 174.600 0.344 0.000 1.020 237 S CA 1.254 59.651 58.200 0.329 0.000 0.965 237 S CB -0.143 63.325 63.200 0.447 0.000 0.798 237 S HN 0.859 nan 8.310 nan 0.000 0.488 238 M N 1.298 121.052 119.600 0.257 0.000 2.296 238 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 238 M C 1.835 178.321 176.300 0.310 0.000 1.064 238 M CA 0.911 56.391 55.300 0.301 0.000 1.109 238 M CB -1.204 31.539 32.600 0.238 0.000 1.396 238 M HN 0.211 nan 8.290 nan 0.000 0.430 239 E N -0.489 119.829 120.200 0.197 0.000 2.130 239 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 239 E C 1.964 178.598 176.600 0.056 0.000 0.998 239 E CA 1.588 58.056 56.400 0.112 0.000 0.806 239 E CB -0.390 29.277 29.700 -0.055 0.000 0.738 239 E HN 0.536 nan 8.360 nan 0.000 0.459 240 Y N 0.235 120.616 120.300 0.135 0.000 2.206 240 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 240 Y C 2.368 178.336 175.900 0.113 0.000 1.123 240 Y CA 0.591 58.752 58.100 0.102 0.000 1.142 240 Y CB -0.187 38.327 38.460 0.090 0.000 1.006 240 Y HN -0.042 nan 8.280 nan 0.000 0.518 241 I N -2.121 118.653 120.570 0.341 0.000 2.353 241 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 241 I C 1.675 177.972 176.117 0.301 0.000 1.119 241 I CA 1.873 63.346 61.300 0.289 0.000 1.417 241 I CB 0.006 38.202 38.000 0.327 0.000 1.078 241 I HN 0.286 nan 8.210 nan 0.000 0.421 242 Y N -1.693 118.707 120.300 0.166 0.000 2.855 242 Y HA 0.093 4.643 4.550 -0.000 0.000 0.251 242 Y C 1.564 177.513 175.900 0.082 0.000 1.152 242 Y CA -0.435 57.740 58.100 0.126 0.000 1.201 242 Y CB -0.303 38.258 38.460 0.169 0.000 1.392 242 Y HN -0.088 nan 8.280 nan 0.000 0.470 243 F N 1.258 121.086 119.950 -0.203 0.000 2.335 243 F HA 0.262 4.789 4.527 -0.000 0.000 0.296 243 F C 1.246 176.950 175.800 -0.160 0.000 1.091 243 F CA 0.960 58.791 58.000 -0.282 0.000 1.399 243 F CB -0.005 38.986 39.000 -0.015 0.000 1.067 243 F HN -0.078 nan 8.300 nan 0.000 0.520 244 S N 0.092 115.769 115.700 -0.038 0.000 2.645 244 S HA 0.307 4.777 4.470 -0.000 0.000 0.266 244 S C -0.006 174.507 174.600 -0.145 0.000 1.258 244 S CA -0.677 57.508 58.200 -0.025 0.000 0.990 244 S CB 1.061 64.248 63.200 -0.022 0.000 0.967 244 S HN 0.122 nan 8.310 nan 0.000 0.556 245 R N 0.713 121.118 120.500 -0.158 0.000 2.490 245 R HA 0.226 4.566 4.340 -0.000 0.000 0.278 245 R C -1.971 174.236 176.300 -0.155 0.000 1.069 245 R CA -1.764 54.143 56.100 -0.322 0.000 1.080 245 R CB 0.336 30.351 30.300 -0.475 0.000 1.030 245 R HN 0.321 nan 8.270 nan 0.000 0.491 246 P HA -0.101 nan 4.420 nan 0.000 0.226 246 P C -0.130 177.173 177.300 0.005 0.000 1.153 246 P CA 0.952 64.038 63.100 -0.023 0.000 0.777 246 P CB 0.209 31.905 31.700 -0.007 0.000 0.794 247 D N -2.087 118.286 120.400 -0.044 0.000 2.349 247 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 247 D C 0.160 176.457 176.300 -0.005 0.000 1.016 247 D CA 0.328 54.317 54.000 -0.020 0.000 0.870 247 D CB -0.438 40.340 40.800 -0.036 0.000 0.917 247 D HN -0.018 nan 8.370 nan 0.000 0.524 248 S N 0.971 116.660 115.700 -0.018 0.000 2.565 248 S HA 0.219 4.688 4.470 -0.000 0.000 0.276 248 S C 0.076 174.673 174.600 -0.006 0.000 1.326 248 S CA -0.609 57.584 58.200 -0.012 0.000 1.045 248 S CB 0.680 63.864 63.200 -0.027 0.000 0.918 248 S HN 0.178 nan 8.310 nan 0.000 0.505 249 N N 2.650 121.343 118.700 -0.013 0.000 2.501 249 N HA 0.313 5.053 4.740 -0.000 0.000 0.245 249 N C -0.840 174.657 175.510 -0.022 0.000 0.974 249 N CA -0.234 52.803 53.050 -0.021 0.000 0.941 249 N CB 0.860 39.295 38.487 -0.086 0.000 1.122 249 N HN 0.488 nan 8.380 nan 0.000 0.507 250 I N 1.977 122.525 120.570 -0.037 0.000 2.406 250 I HA -0.012 4.157 4.170 -0.000 0.000 0.293 250 I C 0.317 176.493 176.117 0.098 0.000 1.101 250 I CA 0.166 61.410 61.300 -0.093 0.000 1.334 250 I CB -0.029 37.635 38.000 -0.560 0.000 1.421 250 I HN 0.376 nan 8.210 nan 0.000 0.513 251 D N 5.737 126.211 120.400 0.124 0.000 2.716 251 D HA -0.171 4.469 4.640 -0.000 0.000 0.239 251 D C 1.166 177.542 176.300 0.127 0.000 1.125 251 D CA 1.225 55.340 54.000 0.192 0.000 0.681 251 D CB -0.737 40.229 40.800 0.278 0.000 1.070 251 D HN 1.087 nan 8.370 nan 0.000 0.432 252 G N -0.522 108.274 108.800 -0.006 0.000 2.257 252 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 252 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 252 G C 0.572 175.467 174.900 -0.008 0.000 0.984 252 G CA 0.537 45.589 45.100 -0.079 0.000 0.626 252 G HN 0.563 nan 8.290 nan 0.000 0.540 253 I N 1.816 122.435 120.570 0.081 0.000 2.325 253 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 253 I C 0.704 176.900 176.117 0.133 0.000 1.019 253 I CA -0.637 60.730 61.300 0.111 0.000 1.302 253 I CB 1.017 39.126 38.000 0.183 0.000 1.401 253 I HN 0.232 nan 8.210 nan 0.000 0.485 254 N N 5.144 123.886 118.700 0.069 0.000 2.513 254 N HA 0.032 4.772 4.740 -0.000 0.000 0.268 254 N C 0.750 176.318 175.510 0.096 0.000 1.180 254 N CA -0.129 52.959 53.050 0.063 0.000 0.948 254 N CB 1.738 40.253 38.487 0.045 0.000 1.083 254 N HN 0.375 nan 8.380 nan 0.000 0.455 255 V N 2.904 122.874 119.914 0.093 0.000 2.591 255 V HA -0.144 3.975 4.120 -0.000 0.000 0.249 255 V C 2.012 178.155 176.094 0.081 0.000 1.053 255 V CA 1.467 63.833 62.300 0.110 0.000 1.068 255 V CB -1.007 30.845 31.823 0.049 0.000 0.689 255 V HN 0.772 nan 8.190 nan 0.000 0.462 256 H N 1.186 120.262 119.070 0.011 0.000 2.276 256 H HA -0.120 4.435 4.556 -0.000 0.000 0.301 256 H C 2.425 177.754 175.328 0.001 0.000 1.073 256 H CA 2.131 58.175 56.048 -0.007 0.000 1.311 256 H CB -0.411 29.337 29.762 -0.024 0.000 1.379 256 H HN 0.326 nan 8.280 nan 0.000 0.494 257 S N 0.603 116.137 115.700 -0.277 0.000 2.380 257 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 257 S C 2.436 176.924 174.600 -0.187 0.000 1.043 257 S CA 1.296 59.339 58.200 -0.261 0.000 1.038 257 S CB -0.871 62.281 63.200 -0.080 0.000 0.872 257 S HN 0.696 nan 8.310 nan 0.000 0.456 258 A N 1.897 124.666 122.820 -0.085 0.000 1.883 258 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 258 A C 2.204 179.747 177.584 -0.068 0.000 1.186 258 A CA 1.570 53.575 52.037 -0.054 0.000 0.624 258 A CB -0.534 18.492 19.000 0.044 0.000 0.822 258 A HN 0.448 nan 8.150 nan 0.000 0.444 259 R N -0.703 119.762 120.500 -0.058 0.000 2.092 259 R HA -0.089 4.250 4.340 -0.000 0.000 0.231 259 R C 2.333 178.574 176.300 -0.099 0.000 1.119 259 R CA 1.530 57.605 56.100 -0.042 0.000 0.970 259 R CB -0.233 30.065 30.300 -0.004 0.000 0.864 259 R HN 0.582 nan 8.270 nan 0.000 0.440 260 K N 0.532 120.803 120.400 -0.216 0.000 2.097 260 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 260 K C 1.669 178.194 176.600 -0.124 0.000 1.049 260 K CA 1.254 57.418 56.287 -0.204 0.000 0.933 260 K CB 0.077 32.374 32.500 -0.339 0.000 0.717 260 K HN 0.083 nan 8.250 nan 0.000 0.442 261 N N 0.875 119.503 118.700 -0.120 0.000 2.244 261 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 261 N C 1.735 177.204 175.510 -0.067 0.000 1.016 261 N CA 0.828 53.824 53.050 -0.090 0.000 0.866 261 N CB -0.057 38.375 38.487 -0.091 0.000 0.980 261 N HN 0.215 nan 8.380 nan 0.000 0.430 262 L N 0.099 121.288 121.223 -0.056 0.000 2.131 262 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 262 L C 2.392 179.264 176.870 0.002 0.000 1.092 262 L CA 1.245 56.068 54.840 -0.028 0.000 0.759 262 L CB -0.834 41.218 42.059 -0.012 0.000 0.903 262 L HN 0.190 nan 8.230 nan 0.000 0.435 263 G N 0.220 109.023 108.800 0.006 0.000 2.404 263 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 263 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 263 G C 1.661 176.567 174.900 0.010 0.000 1.174 263 G CA 0.498 45.639 45.100 0.069 0.000 0.780 263 G HN 0.289 nan 8.290 nan 0.000 0.537 264 K N -0.507 119.857 120.400 -0.059 0.000 2.074 264 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 264 K C 2.629 179.169 176.600 -0.099 0.000 1.048 264 K CA 1.381 57.603 56.287 -0.107 0.000 0.926 264 K CB -0.204 32.241 32.500 -0.092 0.000 0.713 264 K HN 0.158 nan 8.250 nan 0.000 0.444 265 M N 0.644 120.209 119.600 -0.060 0.000 2.086 265 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 265 M C 2.200 178.485 176.300 -0.025 0.000 1.067 265 M CA 1.493 56.765 55.300 -0.046 0.000 1.116 265 M CB -0.901 31.676 32.600 -0.039 0.000 1.348 265 M HN 0.172 nan 8.290 nan 0.000 0.407 266 L N -0.342 120.896 121.223 0.025 0.000 2.043 266 L HA -0.234 4.105 4.340 -0.000 0.000 0.212 266 L C 2.529 179.433 176.870 0.057 0.000 1.075 266 L CA 1.358 56.263 54.840 0.107 0.000 0.752 266 L CB -0.637 41.574 42.059 0.254 0.000 0.891 266 L HN 0.302 nan 8.230 nan 0.000 0.432 267 A N -0.811 121.896 122.820 -0.187 0.000 1.898 267 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 267 A C 2.120 179.575 177.584 -0.215 0.000 1.181 267 A CA 1.383 53.130 52.037 -0.483 0.000 0.620 267 A CB -0.378 18.195 19.000 -0.711 0.000 0.819 267 A HN 0.515 nan 8.150 nan 0.000 0.442 268 Q N -0.614 119.102 119.800 -0.139 0.000 2.224 268 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 268 Q C 1.792 177.762 176.000 -0.051 0.000 0.970 268 Q CA 1.383 57.133 55.803 -0.088 0.000 0.865 268 Q CB -0.073 28.620 28.738 -0.074 0.000 0.922 268 Q HN 0.760 nan 8.270 nan 0.000 0.445 269 E N 0.282 120.464 120.200 -0.029 0.000 2.086 269 E HA -0.035 4.314 4.350 -0.000 0.000 0.190 269 E C 0.528 177.133 176.600 0.007 0.000 0.975 269 E CA 1.084 57.481 56.400 -0.005 0.000 0.813 269 E CB 0.453 30.160 29.700 0.011 0.000 0.768 269 E HN 0.180 nan 8.360 nan 0.000 0.457 270 S N -0.167 115.550 115.700 0.027 0.000 2.539 270 S HA 0.546 5.016 4.470 -0.000 0.000 0.185 270 S C -0.206 174.434 174.600 0.068 0.000 1.181 270 S CA -0.683 57.542 58.200 0.041 0.000 1.216 270 S CB 0.845 64.080 63.200 0.057 0.000 1.476 270 S HN 0.230 nan 8.310 nan 0.000 0.395 271 A N 1.093 123.923 122.820 0.017 0.000 2.531 271 A HA 0.648 4.968 4.320 -0.000 0.000 0.236 271 A C 0.245 177.835 177.584 0.009 0.000 1.062 271 A CA -0.205 51.842 52.037 0.016 0.000 0.760 271 A CB 0.617 19.583 19.000 -0.058 0.000 0.995 271 A HN 1.291 nan 8.150 nan 0.000 0.501 272 V N 1.653 121.578 119.914 0.018 0.000 3.130 272 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 272 V C -0.359 175.698 176.094 -0.063 0.000 1.158 272 V CA -0.752 61.490 62.300 -0.095 0.000 1.029 272 V CB 2.080 33.733 31.823 -0.282 0.000 1.057 272 V HN 1.030 nan 8.190 nan 0.000 0.436 273 E N 2.085 122.228 120.200 -0.095 0.000 2.200 273 E HA 0.706 5.056 4.350 -0.000 0.000 0.283 273 E C -0.546 176.052 176.600 -0.003 0.000 1.015 273 E CA 0.091 56.472 56.400 -0.031 0.000 0.819 273 E CB 1.517 31.202 29.700 -0.024 0.000 1.081 273 E HN 0.983 nan 8.360 nan 0.000 0.397 274 A N 3.688 126.536 122.820 0.047 0.000 2.557 274 A HA 0.318 4.638 4.320 -0.000 0.000 0.292 274 A C -0.607 177.021 177.584 0.075 0.000 1.139 274 A CA -0.642 51.450 52.037 0.092 0.000 0.665 274 A CB 1.239 20.325 19.000 0.144 0.000 1.285 274 A HN 0.644 nan 8.150 nan 0.000 0.433 275 D N -1.062 119.380 120.400 0.071 0.000 2.463 275 D HA 0.250 4.890 4.640 -0.000 0.000 0.237 275 D C 0.551 176.880 176.300 0.048 0.000 1.013 275 D CA 1.871 55.901 54.000 0.050 0.000 0.910 275 D CB 0.845 41.665 40.800 0.034 0.000 1.080 275 D HN 0.777 nan 8.370 nan 0.000 0.498 276 V N -1.107 118.838 119.914 0.052 0.000 2.925 276 V HA 0.667 4.786 4.120 -0.000 0.000 0.311 276 V C -0.550 175.586 176.094 0.071 0.000 1.104 276 V CA -0.973 61.355 62.300 0.047 0.000 0.954 276 V CB 2.573 34.401 31.823 0.008 0.000 1.022 276 V HN -0.238 nan 8.190 nan 0.000 0.427 277 V N 2.292 122.273 119.914 0.112 0.000 2.384 277 V HA 0.668 4.788 4.120 -0.000 0.000 0.287 277 V C 0.235 176.446 176.094 0.196 0.000 1.020 277 V CA 0.042 62.430 62.300 0.147 0.000 0.850 277 V CB 1.504 33.473 31.823 0.243 0.000 0.987 277 V HN 1.148 nan 8.190 nan 0.000 0.436 278 T N 3.643 118.271 114.554 0.123 0.000 2.856 278 T HA 0.719 5.069 4.350 -0.000 0.000 0.283 278 T C 0.346 175.166 174.700 0.200 0.000 1.008 278 T CA 0.147 62.341 62.100 0.157 0.000 0.997 278 T CB 1.440 70.319 68.868 0.020 0.000 0.992 278 T HN 0.900 nan 8.240 nan 0.000 0.454 279 G N 1.545 110.550 108.800 0.342 0.000 2.537 279 G HA2 0.566 4.526 3.960 -0.000 0.000 0.297 279 G HA3 0.566 4.526 3.960 -0.000 0.000 0.297 279 G C -0.882 174.075 174.900 0.095 0.000 1.310 279 G CA -0.516 44.680 45.100 0.160 0.000 1.027 279 G HN 0.750 nan 8.290 nan 0.000 0.505 280 V N 2.244 122.192 119.914 0.057 0.000 2.357 280 V HA 0.345 4.464 4.120 -0.000 0.000 0.284 280 V C -2.012 174.106 176.094 0.041 0.000 1.018 280 V CA -1.515 60.806 62.300 0.035 0.000 0.841 280 V CB 1.643 33.477 31.823 0.017 0.000 0.991 280 V HN 0.603 nan 8.190 nan 0.000 0.437 281 P HA 0.293 nan 4.420 nan 0.000 0.276 281 P C -0.603 176.699 177.300 0.003 0.000 1.235 281 P CA -0.099 63.011 63.100 0.016 0.000 0.772 281 P CB 1.359 33.061 31.700 0.002 0.000 0.871 282 D N 0.892 121.293 120.400 0.002 0.000 2.433 282 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 282 D C 1.520 177.829 176.300 0.015 0.000 1.114 282 D CA 0.393 54.389 54.000 -0.006 0.000 0.837 282 D CB 0.128 40.898 40.800 -0.050 0.000 0.984 282 D HN 0.302 nan 8.370 nan 0.000 0.505 283 S N 0.440 116.179 115.700 0.066 0.000 2.382 283 S HA -0.130 4.339 4.470 -0.000 0.000 0.228 283 S C 1.636 176.305 174.600 0.114 0.000 1.027 283 S CA 0.986 59.273 58.200 0.146 0.000 0.991 283 S CB -0.180 63.170 63.200 0.250 0.000 0.823 283 S HN 0.214 nan 8.310 nan 0.000 0.469 284 S N -0.484 115.260 115.700 0.074 0.000 2.835 284 S HA 0.422 4.891 4.470 -0.000 0.000 0.248 284 S C 0.736 175.353 174.600 0.028 0.000 1.070 284 S CA -0.574 57.658 58.200 0.054 0.000 1.090 284 S CB -0.179 63.046 63.200 0.042 0.000 0.978 284 S HN 0.137 nan 8.310 nan 0.000 0.510 285 I N 2.396 122.985 120.570 0.031 0.000 2.163 285 I HA -0.052 4.118 4.170 -0.000 0.000 0.240 285 I C 2.536 178.613 176.117 -0.066 0.000 1.081 285 I CA 1.015 62.319 61.300 0.007 0.000 1.353 285 I CB -1.576 36.450 38.000 0.043 0.000 1.054 285 I HN 0.375 nan 8.210 nan 0.000 0.407 286 S N 1.056 116.769 115.700 0.023 0.000 2.382 286 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 286 S C 2.230 176.794 174.600 -0.059 0.000 1.027 286 S CA 1.185 59.418 58.200 0.055 0.000 0.991 286 S CB -0.461 62.832 63.200 0.154 0.000 0.823 286 S HN 0.529 nan 8.310 nan 0.000 0.469 287 A N 2.007 124.806 122.820 -0.036 0.000 1.865 287 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 287 A C 2.427 179.990 177.584 -0.036 0.000 1.191 287 A CA 1.889 53.912 52.037 -0.024 0.000 0.623 287 A CB -1.349 17.654 19.000 0.006 0.000 0.826 287 A HN 0.532 nan 8.150 nan 0.000 0.444 288 A N -0.108 122.659 122.820 -0.087 0.000 1.892 288 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 288 A C 2.142 179.552 177.584 -0.289 0.000 1.188 288 A CA 1.730 53.688 52.037 -0.132 0.000 0.631 288 A CB -0.745 18.189 19.000 -0.109 0.000 0.822 288 A HN 0.524 nan 8.150 nan 0.000 0.447 289 I N -0.304 119.940 120.570 -0.544 0.000 2.118 289 I HA -0.274 3.895 4.170 -0.000 0.000 0.241 289 I C 2.749 178.776 176.117 -0.149 0.000 1.070 289 I CA 1.392 62.409 61.300 -0.471 0.000 1.327 289 I CB -0.748 37.067 38.000 -0.308 0.000 1.034 289 I HN 0.406 nan 8.210 nan 0.000 0.405 290 G N -0.439 108.302 108.800 -0.098 0.000 2.440 290 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 290 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 290 G C 1.632 176.522 174.900 -0.016 0.000 1.154 290 G CA 0.967 46.032 45.100 -0.058 0.000 0.767 290 G HN 0.363 nan 8.290 nan 0.000 0.552 291 Y N 1.899 122.151 120.300 -0.081 0.000 2.114 291 Y HA 0.007 4.556 4.550 -0.000 0.000 0.284 291 Y C 3.021 178.907 175.900 -0.024 0.000 1.143 291 Y CA 1.597 59.669 58.100 -0.046 0.000 1.135 291 Y CB -0.560 37.879 38.460 -0.035 0.000 0.980 291 Y HN 0.259 nan 8.280 nan 0.000 0.499 292 A N 0.153 123.128 122.820 0.258 0.000 1.873 292 A HA -0.336 3.983 4.320 -0.000 0.000 0.218 292 A C 2.212 179.832 177.584 0.060 0.000 1.193 292 A CA 2.250 54.404 52.037 0.196 0.000 0.629 292 A CB -1.155 17.977 19.000 0.220 0.000 0.826 292 A HN 0.664 nan 8.150 nan 0.000 0.447 293 E N -0.461 119.752 120.200 0.021 0.000 2.085 293 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 293 E C 2.173 178.743 176.600 -0.051 0.000 0.994 293 E CA 1.230 57.625 56.400 -0.009 0.000 0.801 293 E CB -0.294 29.396 29.700 -0.017 0.000 0.743 293 E HN 0.570 nan 8.360 nan 0.000 0.453 294 A N 0.310 123.068 122.820 -0.103 0.000 1.865 294 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 294 A C 2.479 179.970 177.584 -0.155 0.000 1.191 294 A CA 2.617 54.564 52.037 -0.150 0.000 0.623 294 A CB -1.323 17.538 19.000 -0.232 0.000 0.826 294 A HN 0.518 nan 8.150 nan 0.000 0.444 295 T N -4.071 110.361 114.554 -0.203 0.000 3.035 295 T HA 0.323 4.673 4.350 -0.000 0.000 0.268 295 T C 1.647 176.315 174.700 -0.052 0.000 1.109 295 T CA 1.271 63.279 62.100 -0.153 0.000 1.119 295 T CB -0.245 68.527 68.868 -0.160 0.000 0.900 295 T HN 1.822 nan 8.240 nan 0.000 0.503 296 G N 1.544 110.329 108.800 -0.025 0.000 2.234 296 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.260 296 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.260 296 G C 0.182 175.103 174.900 0.036 0.000 0.987 296 G CA 0.164 45.267 45.100 0.005 0.000 0.625 296 G HN 0.694 nan 8.290 nan 0.000 0.532 297 I N 2.579 123.186 120.570 0.060 0.000 2.752 297 I HA 0.216 4.385 4.170 -0.000 0.000 0.287 297 I C -1.687 174.495 176.117 0.108 0.000 1.188 297 I CA -1.597 59.757 61.300 0.090 0.000 1.427 297 I CB 0.538 38.618 38.000 0.133 0.000 1.365 297 I HN -0.051 nan 8.210 nan 0.000 0.585 298 P HA 0.058 nan 4.420 nan 0.000 0.279 298 P C -1.014 176.367 177.300 0.135 0.000 1.239 298 P CA -0.180 62.976 63.100 0.093 0.000 0.789 298 P CB 0.354 32.081 31.700 0.046 0.000 0.933 299 Y N 3.519 123.841 120.300 0.036 0.000 2.359 299 Y HA 0.249 4.799 4.550 -0.000 0.000 0.334 299 Y C 0.141 176.053 175.900 0.020 0.000 1.058 299 Y CA -0.119 58.002 58.100 0.034 0.000 1.244 299 Y CB 0.354 38.837 38.460 0.038 0.000 1.187 299 Y HN 0.358 nan 8.280 nan 0.000 0.510 300 E N 5.708 125.573 120.200 -0.557 0.000 2.359 300 E HA 0.351 4.701 4.350 -0.000 0.000 0.266 300 E C -1.082 175.145 176.600 -0.623 0.000 0.920 300 E CA -0.956 55.145 56.400 -0.498 0.000 0.788 300 E CB 2.001 31.575 29.700 -0.210 0.000 1.279 300 E HN 0.656 nan 8.360 nan 0.000 0.438 301 L N 1.664 122.657 121.223 -0.383 0.000 2.389 301 L HA 0.319 4.659 4.340 -0.000 0.000 0.265 301 L C 1.174 177.960 176.870 -0.141 0.000 1.167 301 L CA -0.204 54.491 54.840 -0.242 0.000 1.045 301 L CB 0.033 41.996 42.059 -0.160 0.000 1.351 301 L HN 0.685 nan 8.230 nan 0.000 0.419 302 G N 3.301 112.032 108.800 -0.115 0.000 3.042 302 G HA2 0.329 4.289 3.960 -0.000 0.000 0.212 302 G HA3 0.329 4.289 3.960 -0.000 0.000 0.212 302 G C 0.334 175.206 174.900 -0.047 0.000 1.166 302 G CA 0.107 45.165 45.100 -0.071 0.000 0.767 302 G HN 0.363 nan 8.290 nan 0.000 0.546 303 L N 0.726 121.925 121.223 -0.041 0.000 2.472 303 L HA 0.518 4.858 4.340 -0.000 0.000 0.260 303 L C -1.268 175.585 176.870 -0.027 0.000 0.963 303 L CA -0.962 53.861 54.840 -0.028 0.000 0.829 303 L CB 2.712 44.760 42.059 -0.017 0.000 1.348 303 L HN -0.172 nan 8.230 nan 0.000 0.408 304 I N 2.322 122.875 120.570 -0.027 0.000 2.545 304 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 304 I C -0.347 175.750 176.117 -0.033 0.000 1.040 304 I CA -0.613 60.670 61.300 -0.028 0.000 1.068 304 I CB 2.121 40.106 38.000 -0.025 0.000 1.251 304 I HN 0.573 nan 8.210 nan 0.000 0.424 305 K N 5.092 125.468 120.400 -0.041 0.000 2.240 305 K HA 0.226 4.546 4.320 -0.000 0.000 0.271 305 K C 0.001 176.556 176.600 -0.074 0.000 1.018 305 K CA -0.551 55.701 56.287 -0.059 0.000 0.874 305 K CB 0.863 33.327 32.500 -0.060 0.000 1.098 305 K HN 0.489 nan 8.250 nan 0.000 0.458 306 N N 3.600 122.249 118.700 -0.085 0.000 2.452 306 N HA -0.055 4.685 4.740 -0.000 0.000 0.266 306 N C 0.685 176.113 175.510 -0.137 0.000 1.209 306 N CA 0.433 53.435 53.050 -0.079 0.000 0.929 306 N CB 0.822 39.255 38.487 -0.089 0.000 1.063 306 N HN 0.671 nan 8.380 nan 0.000 0.472 307 R N 3.307 123.687 120.500 -0.201 0.000 2.285 307 R HA -0.114 4.226 4.340 -0.000 0.000 0.213 307 R C -0.057 175.906 176.300 -0.561 0.000 1.068 307 R CA 1.301 57.130 56.100 -0.451 0.000 1.004 307 R CB 0.108 29.991 30.300 -0.695 0.000 0.873 307 R HN 0.627 nan 8.270 nan 0.000 0.467 308 Y N -1.294 118.957 120.300 -0.083 0.000 2.716 308 Y HA 0.237 4.787 4.550 -0.000 0.000 0.260 308 Y C -0.088 175.750 175.900 -0.103 0.000 1.141 308 Y CA -0.538 57.529 58.100 -0.056 0.000 1.168 308 Y CB 1.374 39.826 38.460 -0.014 0.000 1.189 308 Y HN -0.219 nan 8.280 nan 0.000 0.549 309 V N 1.315 121.156 119.914 -0.122 0.000 2.525 309 V HA 0.299 4.419 4.120 -0.000 0.000 0.326 309 V C 1.196 177.241 176.094 -0.081 0.000 1.477 309 V CA -0.283 61.829 62.300 -0.313 0.000 1.579 309 V CB -0.723 30.743 31.823 -0.594 0.000 1.489 309 V HN 0.523 nan 8.190 nan 0.000 0.541 310 G N 2.057 110.888 108.800 0.050 0.000 2.583 310 G HA2 0.104 4.064 3.960 -0.000 0.000 0.275 310 G HA3 0.104 4.064 3.960 -0.000 0.000 0.275 310 G C 1.029 176.003 174.900 0.123 0.000 1.342 310 G CA -0.111 45.033 45.100 0.074 0.000 1.030 310 G HN 0.675 nan 8.290 nan 0.000 0.520 311 R N -1.837 118.716 120.500 0.088 0.000 2.189 311 R HA -0.043 4.297 4.340 -0.000 0.000 0.223 311 R C 2.010 178.374 176.300 0.107 0.000 1.092 311 R CA 1.770 57.924 56.100 0.089 0.000 0.989 311 R CB -0.987 29.343 30.300 0.050 0.000 0.876 311 R HN 0.386 nan 8.270 nan 0.000 0.457 312 T N 0.674 115.296 114.554 0.114 0.000 2.881 312 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 312 T C 0.487 175.258 174.700 0.119 0.000 1.068 312 T CA 0.593 62.754 62.100 0.101 0.000 1.131 312 T CB -0.387 68.542 68.868 0.101 0.000 0.871 312 T HN 0.251 nan 8.240 nan 0.000 0.479 313 F N 2.677 122.643 119.950 0.027 0.000 2.578 313 F HA 0.270 4.797 4.527 -0.000 0.000 0.381 313 F C 0.199 176.010 175.800 0.018 0.000 1.069 313 F CA -1.638 56.378 58.000 0.027 0.000 1.231 313 F CB -0.094 38.927 39.000 0.035 0.000 1.086 313 F HN 0.025 nan 8.300 nan 0.000 0.564 314 I N 6.877 127.001 120.570 -0.744 0.000 2.505 314 I HA -0.002 4.167 4.170 -0.000 0.000 0.287 314 I C 0.224 175.872 176.117 -0.782 0.000 1.104 314 I CA -0.401 60.543 61.300 -0.593 0.000 1.387 314 I CB 0.193 37.942 38.000 -0.418 0.000 1.404 314 I HN 0.445 nan 8.210 nan 0.000 0.528 315 Q N 8.395 128.007 119.800 -0.312 0.000 2.274 315 Q HA 0.150 4.490 4.340 -0.000 0.000 0.280 315 Q C -1.987 173.942 176.000 -0.117 0.000 1.047 315 Q CA -1.554 54.183 55.803 -0.111 0.000 0.907 315 Q CB 0.151 28.893 28.738 0.007 0.000 1.171 315 Q HN 0.358 nan 8.270 nan 0.000 0.381 316 P HA -0.071 nan 4.420 nan 0.000 0.264 316 P C -0.169 177.125 177.300 -0.009 0.000 1.183 316 P CA 0.090 63.179 63.100 -0.018 0.000 0.763 316 P CB 0.378 32.106 31.700 0.046 0.000 0.807 317 S N 2.360 118.049 115.700 -0.018 0.000 2.559 317 S HA -0.066 4.404 4.470 -0.000 0.000 0.282 317 S C 1.319 175.920 174.600 0.003 0.000 1.336 317 S CA -0.037 58.157 58.200 -0.010 0.000 1.037 317 S CB 0.246 63.439 63.200 -0.013 0.000 0.853 317 S HN 0.475 nan 8.310 nan 0.000 0.523 318 Q N 2.230 122.033 119.800 0.005 0.000 2.226 318 Q HA -0.102 4.237 4.340 -0.000 0.000 0.204 318 Q C 2.487 178.492 176.000 0.007 0.000 0.975 318 Q CA 1.482 57.291 55.803 0.009 0.000 0.866 318 Q CB -0.553 28.189 28.738 0.008 0.000 0.915 318 Q HN 0.949 nan 8.270 nan 0.000 0.440 319 A N 0.967 123.790 122.820 0.004 0.000 1.930 319 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 319 A C 2.051 179.638 177.584 0.005 0.000 1.175 319 A CA 0.891 52.930 52.037 0.003 0.000 0.627 319 A CB -0.538 18.462 19.000 0.000 0.000 0.815 319 A HN 0.287 nan 8.150 nan 0.000 0.443 320 L N -0.918 120.308 121.223 0.005 0.000 2.046 320 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 320 L C 2.875 179.754 176.870 0.015 0.000 1.077 320 L CA 1.375 56.221 54.840 0.009 0.000 0.747 320 L CB -0.416 41.648 42.059 0.008 0.000 0.896 320 L HN 0.390 nan 8.230 nan 0.000 0.432 321 R N -0.071 120.440 120.500 0.019 0.000 2.092 321 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 321 R C 2.054 178.363 176.300 0.015 0.000 1.119 321 R CA 1.212 57.325 56.100 0.023 0.000 0.970 321 R CB -0.277 30.039 30.300 0.027 0.000 0.864 321 R HN 0.450 nan 8.270 nan 0.000 0.440 322 E N 0.532 120.738 120.200 0.011 0.000 2.153 322 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 322 E C 2.091 178.695 176.600 0.006 0.000 0.988 322 E CA 0.922 57.327 56.400 0.007 0.000 0.811 322 E CB 0.093 29.796 29.700 0.005 0.000 0.746 322 E HN 0.291 nan 8.360 nan 0.000 0.466 323 Q N -0.992 118.812 119.800 0.008 0.000 2.119 323 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 323 Q C 1.593 177.597 176.000 0.008 0.000 0.972 323 Q CA 1.447 57.254 55.803 0.007 0.000 0.847 323 Q CB 0.376 29.118 28.738 0.007 0.000 0.903 323 Q HN 0.443 nan 8.270 nan 0.000 0.433 324 G N -0.554 108.253 108.800 0.012 0.000 2.200 324 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.145 324 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.145 324 G C -0.124 174.787 174.900 0.020 0.000 1.021 324 G CA -0.075 45.032 45.100 0.012 0.000 0.720 324 G HN 0.122 nan 8.290 nan 0.000 0.494 325 V N 3.087 123.017 119.914 0.027 0.000 2.529 325 V HA 0.368 4.488 4.120 -0.000 0.000 0.292 325 V C 0.913 177.038 176.094 0.052 0.000 1.028 325 V CA -0.239 62.086 62.300 0.042 0.000 1.074 325 V CB 0.661 32.513 31.823 0.048 0.000 0.958 325 V HN 0.321 nan 8.190 nan 0.000 0.481 326 R N 3.902 124.435 120.500 0.055 0.000 2.532 326 R HA 0.581 4.920 4.340 -0.000 0.000 0.272 326 R C 0.134 176.485 176.300 0.084 0.000 1.032 326 R CA -0.583 55.546 56.100 0.048 0.000 1.089 326 R CB 1.062 31.376 30.300 0.023 0.000 1.098 326 R HN 0.597 nan 8.270 nan 0.000 0.526 327 M N 0.723 120.358 119.600 0.059 0.000 2.562 327 M HA 0.203 4.683 4.480 -0.000 0.000 0.194 327 M C 1.955 178.176 176.300 -0.130 0.000 1.354 327 M CA 0.975 56.299 55.300 0.039 0.000 1.305 327 M CB -0.310 32.345 32.600 0.092 0.000 0.985 327 M HN 0.448 nan 8.290 nan 0.000 0.488 328 K N -0.182 120.150 120.400 -0.112 0.000 2.128 328 K HA 0.246 4.566 4.320 -0.000 0.000 0.202 328 K C -0.190 176.354 176.600 -0.094 0.000 1.050 328 K CA 0.592 56.790 56.287 -0.148 0.000 0.966 328 K CB 0.399 32.835 32.500 -0.108 0.000 0.759 328 K HN 0.155 nan 8.250 nan 0.000 0.454 329 L N 0.452 121.641 121.223 -0.055 0.000 2.333 329 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 329 L C -0.578 176.276 176.870 -0.027 0.000 1.010 329 L CA -0.861 53.955 54.840 -0.039 0.000 0.818 329 L CB 2.065 44.105 42.059 -0.030 0.000 1.306 329 L HN 0.082 nan 8.230 nan 0.000 0.430 330 S N 0.545 116.230 115.700 -0.024 0.000 2.579 330 S HA 0.843 5.313 4.470 -0.000 0.000 0.272 330 S C -0.914 173.673 174.600 -0.021 0.000 1.141 330 S CA -0.805 57.385 58.200 -0.018 0.000 0.843 330 S CB 1.833 65.027 63.200 -0.011 0.000 1.122 330 S HN 0.734 nan 8.310 nan 0.000 0.468 331 A N 1.181 123.989 122.820 -0.021 0.000 2.331 331 A HA 0.651 4.970 4.320 -0.000 0.000 0.283 331 A C -0.173 177.396 177.584 -0.025 0.000 1.142 331 A CA -0.719 51.303 52.037 -0.025 0.000 0.812 331 A CB 0.275 19.259 19.000 -0.026 0.000 1.074 331 A HN 1.115 nan 8.150 nan 0.000 0.497 332 V N 4.948 124.844 119.914 -0.030 0.000 2.338 332 V HA 0.079 4.199 4.120 -0.000 0.000 0.255 332 V C 1.750 177.827 176.094 -0.029 0.000 1.082 332 V CA 0.171 62.453 62.300 -0.030 0.000 0.951 332 V CB -0.067 31.732 31.823 -0.040 0.000 1.102 332 V HN 1.087 nan 8.190 nan 0.000 0.489 333 R N 3.818 124.304 120.500 -0.023 0.000 2.189 333 R HA -0.022 4.318 4.340 -0.000 0.000 0.218 333 R C 1.893 178.180 176.300 -0.021 0.000 1.074 333 R CA 1.397 57.484 56.100 -0.021 0.000 0.991 333 R CB -0.385 29.904 30.300 -0.017 0.000 0.883 333 R HN 0.626 nan 8.270 nan 0.000 0.457 334 G N 0.666 109.453 108.800 -0.021 0.000 2.549 334 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.222 334 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.222 334 G C 1.154 176.038 174.900 -0.027 0.000 1.100 334 G CA 1.078 46.164 45.100 -0.022 0.000 0.739 334 G HN 0.284 nan 8.290 nan 0.000 0.577 335 V N -0.758 119.137 119.914 -0.032 0.000 3.250 335 V HA 0.036 4.156 4.120 -0.000 0.000 0.240 335 V C 2.371 178.445 176.094 -0.033 0.000 1.275 335 V CA 0.991 63.267 62.300 -0.039 0.000 1.206 335 V CB 1.069 32.858 31.823 -0.057 0.000 0.976 335 V HN 0.304 nan 8.190 nan 0.000 0.467 336 V N -2.013 117.883 119.914 -0.031 0.000 3.565 336 V HA 0.302 4.421 4.120 -0.000 0.000 0.260 336 V C 0.922 177.003 176.094 -0.022 0.000 1.231 336 V CA 0.279 62.563 62.300 -0.027 0.000 1.100 336 V CB -0.019 31.785 31.823 -0.032 0.000 0.807 336 V HN 0.479 nan 8.190 nan 0.000 0.454 337 E N 1.552 121.740 120.200 -0.020 0.000 2.498 337 E HA 0.291 4.640 4.350 -0.000 0.000 0.252 337 E C 1.339 177.932 176.600 -0.013 0.000 1.025 337 E CA 0.957 57.348 56.400 -0.016 0.000 0.938 337 E CB -0.061 29.630 29.700 -0.015 0.000 0.947 337 E HN 0.841 nan 8.360 nan 0.000 0.478 338 G N 4.136 112.929 108.800 -0.011 0.000 2.179 338 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 338 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 338 G C -0.004 174.893 174.900 -0.004 0.000 0.977 338 G CA 0.320 45.416 45.100 -0.007 0.000 0.641 338 G HN 0.473 nan 8.290 nan 0.000 0.533 339 K N 0.657 121.053 120.400 -0.006 0.000 2.087 339 K HA 0.514 4.834 4.320 -0.000 0.000 0.255 339 K C 0.706 177.308 176.600 0.002 0.000 0.988 339 K CA -0.716 55.572 56.287 0.001 0.000 0.915 339 K CB 1.063 33.562 32.500 -0.001 0.000 1.043 339 K HN 0.629 nan 8.250 nan 0.000 0.457 340 R N 0.122 120.635 120.500 0.022 0.000 2.294 340 R HA 0.441 4.781 4.340 -0.000 0.000 0.319 340 R C -0.822 175.510 176.300 0.053 0.000 0.984 340 R CA -0.677 55.443 56.100 0.033 0.000 0.861 340 R CB 0.506 30.855 30.300 0.082 0.000 1.104 340 R HN 0.157 nan 8.270 nan 0.000 0.451 341 V N 3.776 123.698 119.914 0.013 0.000 2.459 341 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 341 V C -0.046 176.060 176.094 0.021 0.000 1.029 341 V CA -0.941 61.363 62.300 0.006 0.000 0.874 341 V CB 1.987 33.786 31.823 -0.040 0.000 0.985 341 V HN 0.574 nan 8.190 nan 0.000 0.438 342 V N 5.791 125.723 119.914 0.030 0.000 2.364 342 V HA 0.376 4.495 4.120 -0.000 0.000 0.272 342 V C 0.190 176.225 176.094 -0.098 0.000 1.036 342 V CA -0.315 61.961 62.300 -0.040 0.000 0.880 342 V CB 1.361 33.099 31.823 -0.143 0.000 0.991 342 V HN 0.793 nan 8.190 nan 0.000 0.460 343 M N 6.563 126.096 119.600 -0.112 0.000 2.061 343 M HA 0.427 4.907 4.480 -0.000 0.000 0.346 343 M C -1.052 175.159 176.300 -0.149 0.000 1.112 343 M CA -0.269 54.969 55.300 -0.102 0.000 1.021 343 M CB 1.262 33.811 32.600 -0.085 0.000 1.530 343 M HN 0.410 nan 8.290 nan 0.000 0.437 344 V N 5.320 125.148 119.914 -0.144 0.000 2.407 344 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 344 V C -0.180 175.868 176.094 -0.076 0.000 1.037 344 V CA -0.469 61.739 62.300 -0.154 0.000 0.900 344 V CB 1.502 33.227 31.823 -0.163 0.000 0.983 344 V HN 0.697 nan 8.190 nan 0.000 0.459 345 D N 2.200 122.553 120.400 -0.079 0.000 2.527 345 D HA 0.247 4.886 4.640 -0.000 0.000 0.233 345 D C 0.791 177.085 176.300 -0.009 0.000 1.063 345 D CA -0.511 53.467 54.000 -0.036 0.000 0.880 345 D CB 2.235 43.004 40.800 -0.053 0.000 1.457 345 D HN 0.666 nan 8.370 nan 0.000 0.475 346 D N 0.531 120.957 120.400 0.044 0.000 2.117 346 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 346 D C 0.303 176.659 176.300 0.093 0.000 0.987 346 D CA 0.699 54.756 54.000 0.096 0.000 0.829 346 D CB 0.186 41.104 40.800 0.196 0.000 0.961 346 D HN 0.269 nan 8.370 nan 0.000 0.460 347 S N -1.100 114.631 115.700 0.051 0.000 2.636 347 S HA 0.622 5.092 4.470 -0.000 0.000 0.268 347 S C -1.146 173.481 174.600 0.045 0.000 1.159 347 S CA -1.096 57.156 58.200 0.087 0.000 0.815 347 S CB 1.624 64.875 63.200 0.085 0.000 1.130 347 S HN 0.150 nan 8.310 nan 0.000 0.471 348 I N 1.313 121.959 120.570 0.127 0.000 2.582 348 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 348 I C -0.215 175.942 176.117 0.066 0.000 1.066 348 I CA -0.773 60.580 61.300 0.087 0.000 1.053 348 I CB 2.191 40.288 38.000 0.162 0.000 1.241 348 I HN 0.612 nan 8.210 nan 0.000 0.421 349 V N 4.622 124.532 119.914 -0.007 0.000 3.938 349 V HA 0.147 4.267 4.120 -0.000 0.000 0.193 349 V C 1.795 177.856 176.094 -0.054 0.000 1.148 349 V CA 0.141 62.415 62.300 -0.042 0.000 1.354 349 V CB -0.259 31.514 31.823 -0.083 0.000 1.627 349 V HN 0.687 nan 8.190 nan 0.000 0.512 350 R N 0.800 121.257 120.500 -0.071 0.000 2.115 350 R HA 0.184 4.524 4.340 -0.000 0.000 0.226 350 R C 1.672 177.927 176.300 -0.074 0.000 1.100 350 R CA 1.188 57.242 56.100 -0.077 0.000 0.980 350 R CB -0.256 29.997 30.300 -0.079 0.000 0.875 350 R HN 0.773 nan 8.270 nan 0.000 0.445 351 G N -0.633 108.134 108.800 -0.056 0.000 2.176 351 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 351 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 351 G C 0.948 175.815 174.900 -0.054 0.000 0.986 351 G CA 0.546 45.614 45.100 -0.053 0.000 0.643 351 G HN 0.323 nan 8.290 nan 0.000 0.522 352 T N 0.877 115.401 114.554 -0.051 0.000 2.857 352 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 352 T C 2.566 177.245 174.700 -0.035 0.000 1.048 352 T CA 2.238 64.313 62.100 -0.042 0.000 1.139 352 T CB -0.308 68.539 68.868 -0.036 0.000 0.874 352 T HN 0.431 nan 8.240 nan 0.000 0.455 353 T N 1.976 116.508 114.554 -0.036 0.000 2.746 353 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 353 T C 2.354 177.031 174.700 -0.038 0.000 1.039 353 T CA 1.553 63.634 62.100 -0.033 0.000 1.142 353 T CB -0.345 68.503 68.868 -0.033 0.000 0.866 353 T HN 0.372 nan 8.240 nan 0.000 0.444 354 S N 1.019 116.692 115.700 -0.045 0.000 2.402 354 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 354 S C 1.990 176.560 174.600 -0.051 0.000 1.021 354 S CA 0.622 58.789 58.200 -0.054 0.000 0.974 354 S CB -0.201 62.959 63.200 -0.066 0.000 0.800 354 S HN 0.407 nan 8.310 nan 0.000 0.484 355 R N 1.507 121.980 120.500 -0.045 0.000 2.066 355 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 355 R C 2.465 178.744 176.300 -0.035 0.000 1.131 355 R CA 1.144 57.220 56.100 -0.040 0.000 0.955 355 R CB -0.135 30.143 30.300 -0.037 0.000 0.851 355 R HN 0.297 nan 8.270 nan 0.000 0.432 356 R N 0.200 120.681 120.500 -0.030 0.000 2.083 356 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 356 R C 2.392 178.675 176.300 -0.028 0.000 1.137 356 R CA 1.917 58.003 56.100 -0.024 0.000 0.951 356 R CB -0.411 29.878 30.300 -0.019 0.000 0.851 356 R HN 0.311 nan 8.270 nan 0.000 0.434 357 I N 0.270 120.820 120.570 -0.033 0.000 2.286 357 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 357 I C 2.201 178.292 176.117 -0.044 0.000 1.115 357 I CA 1.063 62.342 61.300 -0.037 0.000 1.392 357 I CB -0.213 37.763 38.000 -0.040 0.000 1.065 357 I HN 0.019 nan 8.210 nan 0.000 0.418 358 V N 0.557 120.441 119.914 -0.050 0.000 2.358 358 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 358 V C 2.497 178.563 176.094 -0.048 0.000 1.047 358 V CA 2.377 64.642 62.300 -0.058 0.000 1.035 358 V CB -0.828 30.957 31.823 -0.063 0.000 0.658 358 V HN 0.464 nan 8.190 nan 0.000 0.452 359 T N -0.039 114.492 114.554 -0.038 0.000 2.708 359 T HA -0.214 4.135 4.350 -0.000 0.000 0.266 359 T C 1.905 176.589 174.700 -0.027 0.000 1.037 359 T CA 1.873 63.955 62.100 -0.030 0.000 1.146 359 T CB -0.303 68.552 68.868 -0.023 0.000 0.865 359 T HN 0.313 nan 8.240 nan 0.000 0.435 360 M N 0.452 120.036 119.600 -0.025 0.000 2.149 360 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 360 M C 2.255 178.539 176.300 -0.027 0.000 1.064 360 M CA 1.500 56.787 55.300 -0.022 0.000 1.102 360 M CB -0.614 31.974 32.600 -0.021 0.000 1.369 360 M HN 0.187 nan 8.290 nan 0.000 0.408 361 L N -0.637 120.565 121.223 -0.035 0.000 2.083 361 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 361 L C 2.582 179.428 176.870 -0.039 0.000 1.083 361 L CA 1.324 56.140 54.840 -0.040 0.000 0.752 361 L CB -0.424 41.605 42.059 -0.051 0.000 0.899 361 L HN 0.269 nan 8.230 nan 0.000 0.433 362 R N -0.289 120.187 120.500 -0.040 0.000 2.115 362 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 362 R C 2.015 178.299 176.300 -0.027 0.000 1.100 362 R CA 0.897 56.975 56.100 -0.037 0.000 0.980 362 R CB -0.027 30.250 30.300 -0.039 0.000 0.875 362 R HN 0.373 nan 8.270 nan 0.000 0.445 363 E N 0.000 120.186 120.200 -0.023 0.000 2.347 363 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 363 E C 1.193 177.783 176.600 -0.016 0.000 1.008 363 E CA 0.754 57.144 56.400 -0.017 0.000 0.852 363 E CB 0.206 29.898 29.700 -0.014 0.000 0.783 363 E HN 0.302 nan 8.360 nan 0.000 0.505 364 A N 0.135 122.943 122.820 -0.020 0.000 2.278 364 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 364 A C 1.471 179.043 177.584 -0.020 0.000 1.213 364 A CA 0.592 52.618 52.037 -0.019 0.000 0.840 364 A CB -0.235 18.751 19.000 -0.022 0.000 0.866 364 A HN 0.268 nan 8.150 nan 0.000 0.489 365 G N -1.500 107.288 108.800 -0.021 0.000 2.137 365 G HA2 0.094 4.053 3.960 -0.000 0.000 0.237 365 G HA3 0.094 4.053 3.960 -0.000 0.000 0.237 365 G C 0.378 175.264 174.900 -0.022 0.000 1.002 365 G CA 0.263 45.351 45.100 -0.019 0.000 0.702 365 G HN 1.591 nan 8.290 nan 0.000 0.515 366 A N 0.006 122.808 122.820 -0.029 0.000 2.477 366 A HA 0.668 4.988 4.320 -0.000 0.000 0.246 366 A C 1.669 179.230 177.584 -0.038 0.000 1.078 366 A CA 1.337 53.354 52.037 -0.035 0.000 0.770 366 A CB 0.314 19.285 19.000 -0.048 0.000 1.011 366 A HN 1.494 nan 8.150 nan 0.000 0.494 367 T N 0.095 114.630 114.554 -0.031 0.000 2.978 367 T HA 0.142 4.492 4.350 -0.000 0.000 0.262 367 T C 0.448 175.121 174.700 -0.045 0.000 1.063 367 T CA 1.133 63.218 62.100 -0.026 0.000 1.140 367 T CB -0.130 68.734 68.868 -0.007 0.000 0.886 367 T HN 0.703 nan 8.240 nan 0.000 0.470 368 E N 0.242 120.399 120.200 -0.071 0.000 2.293 368 E HA 0.617 4.967 4.350 -0.000 0.000 0.270 368 E C -1.779 174.653 176.600 -0.280 0.000 0.879 368 E CA -0.963 55.333 56.400 -0.174 0.000 0.756 368 E CB 3.039 32.677 29.700 -0.104 0.000 1.208 368 E HN 0.029 nan 8.360 nan 0.000 0.428 369 V N 2.918 122.596 119.914 -0.394 0.000 2.407 369 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 369 V C -0.819 174.950 176.094 -0.541 0.000 1.018 369 V CA -0.903 61.178 62.300 -0.364 0.000 0.842 369 V CB 1.129 32.837 31.823 -0.191 0.000 0.996 369 V HN 0.660 nan 8.190 nan 0.000 0.426 370 H N 3.542 122.575 119.070 -0.063 0.000 2.673 370 H HA 0.423 4.979 4.556 -0.000 0.000 0.293 370 H C -0.470 174.784 175.328 -0.124 0.000 1.065 370 H CA -0.418 55.583 56.048 -0.077 0.000 1.236 370 H CB 1.841 31.565 29.762 -0.062 0.000 1.389 370 H HN 0.413 nan 8.280 nan 0.000 0.481 371 V N 4.994 124.869 119.914 -0.065 0.000 2.432 371 V HA 0.164 4.284 4.120 -0.000 0.000 0.271 371 V C 0.448 176.441 176.094 -0.169 0.000 1.046 371 V CA -0.303 61.919 62.300 -0.130 0.000 0.945 371 V CB 0.706 32.442 31.823 -0.145 0.000 0.992 371 V HN 0.518 nan 8.190 nan 0.000 0.471 372 K N 5.764 126.038 120.400 -0.210 0.000 2.502 372 K HA 0.544 4.864 4.320 -0.000 0.000 0.254 372 K C -1.347 175.124 176.600 -0.216 0.000 0.947 372 K CA -0.677 55.479 56.287 -0.218 0.000 0.834 372 K CB 2.400 34.745 32.500 -0.258 0.000 1.112 372 K HN 0.401 nan 8.250 nan 0.000 0.427 373 I N 2.488 122.898 120.570 -0.267 0.000 2.336 373 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 373 I C 1.321 177.405 176.117 -0.054 0.000 0.991 373 I CA -0.342 60.832 61.300 -0.210 0.000 1.227 373 I CB 1.369 39.111 38.000 -0.431 0.000 1.366 373 I HN 0.561 nan 8.210 nan 0.000 0.466 374 S N 3.561 119.263 115.700 0.003 0.000 2.767 374 S HA 0.266 4.736 4.470 -0.000 0.000 0.253 374 S C 0.283 174.918 174.600 0.057 0.000 1.082 374 S CA -0.371 57.851 58.200 0.036 0.000 1.148 374 S CB -0.666 62.559 63.200 0.040 0.000 0.808 374 S HN 0.732 nan 8.310 nan 0.000 0.466 375 S N -0.848 114.907 115.700 0.091 0.000 2.547 375 S HA 0.702 5.172 4.470 -0.000 0.000 0.270 375 S C -3.566 171.093 174.600 0.099 0.000 1.150 375 S CA -1.430 56.798 58.200 0.047 0.000 0.850 375 S CB 1.104 64.434 63.200 0.217 0.000 1.118 375 S HN 0.135 nan 8.310 nan 0.000 0.461 376 P HA 0.414 nan 4.420 nan 0.000 0.272 376 P C -2.659 174.600 177.300 -0.068 0.000 1.240 376 P CA -1.179 61.784 63.100 -0.230 0.000 0.791 376 P CB -0.517 30.860 31.700 -0.538 0.000 0.978 377 P HA 0.106 nan 4.420 nan 0.000 0.268 377 P C -0.361 176.948 177.300 0.015 0.000 1.208 377 P CA 0.633 63.380 63.100 -0.588 0.000 0.777 377 P CB 0.176 31.368 31.700 -0.846 0.000 0.875 378 I N 1.841 122.426 120.570 0.026 0.000 2.307 378 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 378 I C 0.899 176.940 176.117 -0.126 0.000 1.054 378 I CA -0.011 61.285 61.300 -0.007 0.000 1.218 378 I CB 0.795 38.784 38.000 -0.018 0.000 1.398 378 I HN 0.369 nan 8.210 nan 0.000 0.475 379 A N 5.460 128.147 122.820 -0.222 0.000 2.419 379 A HA 0.277 4.596 4.320 -0.000 0.000 0.233 379 A C 0.406 177.577 177.584 -0.688 0.000 1.217 379 A CA 0.218 52.010 52.037 -0.409 0.000 0.944 379 A CB 0.194 18.923 19.000 -0.451 0.000 1.025 379 A HN 0.596 nan 8.150 nan 0.000 0.524 380 H N -0.367 118.667 119.070 -0.059 0.000 2.690 380 H HA 0.404 4.960 4.556 -0.000 0.000 0.368 380 H C -2.892 172.401 175.328 -0.059 0.000 1.150 380 H CA -2.272 53.768 56.048 -0.013 0.000 1.174 380 H CB 1.156 30.908 29.762 -0.017 0.000 1.684 380 H HN -0.015 nan 8.280 nan 0.000 0.538 381 P HA -0.039 nan 4.420 nan 0.000 0.268 381 P C -0.057 177.116 177.300 -0.212 0.000 1.208 381 P CA -0.017 62.981 63.100 -0.170 0.000 0.777 381 P CB 0.638 32.130 31.700 -0.347 0.000 0.875 382 C N 2.841 121.921 119.300 -0.366 0.000 2.364 382 C HA 0.526 4.986 4.460 -0.000 0.000 0.356 382 C C 0.353 174.933 174.990 -0.684 0.000 1.201 382 C CA -0.194 58.645 59.018 -0.298 0.000 2.227 382 C CB -0.902 26.731 27.740 -0.179 0.000 2.387 382 C HN 0.530 nan 8.230 nan 0.000 0.546 383 F N 2.483 122.222 119.950 -0.352 0.000 2.772 383 F HA 0.338 4.864 4.527 -0.000 0.000 0.316 383 F C 0.021 175.465 175.800 -0.594 0.000 1.114 383 F CA -0.137 57.540 58.000 -0.538 0.000 1.191 383 F CB -0.015 38.550 39.000 -0.724 0.000 1.065 383 F HN 0.614 nan 8.300 nan 0.000 0.534 384 Y N -0.173 120.168 120.300 0.068 0.000 2.716 384 Y HA 0.650 5.199 4.550 -0.000 0.000 0.260 384 Y C 0.771 176.620 175.900 -0.084 0.000 1.141 384 Y CA -1.005 57.110 58.100 0.024 0.000 1.168 384 Y CB 0.859 39.329 38.460 0.017 0.000 1.189 384 Y HN -0.039 nan 8.280 nan 0.000 0.549 385 G N -0.656 108.123 108.800 -0.036 0.000 2.402 385 G HA2 0.181 4.141 3.960 -0.000 0.000 0.301 385 G HA3 0.181 4.141 3.960 -0.000 0.000 0.301 385 G C 0.142 174.920 174.900 -0.203 0.000 1.615 385 G CA -0.818 44.189 45.100 -0.155 0.000 0.889 385 G HN 0.081 nan 8.290 nan 0.000 0.647 386 I N 0.601 121.048 120.570 -0.204 0.000 2.315 386 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 386 I C 2.550 178.360 176.117 -0.513 0.000 1.117 386 I CA 1.799 62.984 61.300 -0.191 0.000 1.404 386 I CB -0.396 37.578 38.000 -0.043 0.000 1.071 386 I HN 0.687 nan 8.210 nan 0.000 0.419 387 D N 1.214 121.074 120.400 -0.901 0.000 2.104 387 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 387 D C 1.976 177.818 176.300 -0.765 0.000 0.994 387 D CA 2.336 55.439 54.000 -1.497 0.000 0.830 387 D CB -1.123 38.992 40.800 -1.142 0.000 0.959 387 D HN 0.401 nan 8.370 nan 0.000 0.452 388 T N -2.731 111.464 114.554 -0.598 0.000 3.014 388 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 388 T C 1.287 175.859 174.700 -0.212 0.000 1.078 388 T CA 0.406 62.292 62.100 -0.357 0.000 1.135 388 T CB -0.289 68.376 68.868 -0.339 0.000 0.895 388 T HN 0.239 nan 8.240 nan 0.000 0.480 389 S N 0.368 115.943 115.700 -0.209 0.000 2.655 389 S HA 0.524 4.994 4.470 -0.000 0.000 0.265 389 S C -0.236 174.313 174.600 -0.085 0.000 1.240 389 S CA -0.273 57.833 58.200 -0.157 0.000 0.986 389 S CB 1.082 64.195 63.200 -0.144 0.000 0.985 389 S HN 0.512 nan 8.310 nan 0.000 0.562 390 T N -0.158 114.343 114.554 -0.089 0.000 2.942 390 T HA 0.354 4.703 4.350 -0.000 0.000 0.327 390 T C 0.127 174.678 174.700 -0.248 0.000 1.360 390 T CA -0.620 61.386 62.100 -0.156 0.000 1.055 390 T CB 0.759 69.489 68.868 -0.230 0.000 1.261 390 T HN 0.877 nan 8.240 nan 0.000 0.485 391 H N 1.568 120.427 119.070 -0.352 0.000 2.551 391 H HA 0.322 4.878 4.556 -0.000 0.000 0.266 391 H C 0.089 175.299 175.328 -0.196 0.000 0.964 391 H CA -0.166 55.595 56.048 -0.478 0.000 1.180 391 H CB 0.274 29.549 29.762 -0.812 0.000 1.408 391 H HN 0.499 nan 8.280 nan 0.000 0.563 392 E N 2.333 122.120 120.200 -0.689 0.000 2.383 392 E HA 0.083 4.433 4.350 -0.000 0.000 0.264 392 E C -0.192 176.291 176.600 -0.195 0.000 1.050 392 E CA -0.187 55.991 56.400 -0.369 0.000 0.896 392 E CB 1.441 30.925 29.700 -0.360 0.000 0.982 392 E HN 0.482 nan 8.360 nan 0.000 0.424 393 E N 1.458 121.591 120.200 -0.111 0.000 2.383 393 E HA 0.155 4.505 4.350 -0.000 0.000 0.264 393 E C -0.297 176.260 176.600 -0.072 0.000 1.050 393 E CA -0.137 56.223 56.400 -0.066 0.000 0.896 393 E CB 0.657 30.342 29.700 -0.026 0.000 0.982 393 E HN 0.212 nan 8.360 nan 0.000 0.424 394 L N 3.857 125.044 121.223 -0.059 0.000 2.276 394 L HA 0.208 4.547 4.340 -0.000 0.000 0.286 394 L C 1.173 178.027 176.870 -0.028 0.000 1.061 394 L CA -0.274 54.528 54.840 -0.062 0.000 0.807 394 L CB 0.770 42.779 42.059 -0.083 0.000 1.177 394 L HN 0.669 nan 8.230 nan 0.000 0.429 395 I N 3.159 123.703 120.570 -0.043 0.000 2.353 395 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 395 I C 2.354 178.506 176.117 0.059 0.000 1.119 395 I CA 1.643 62.907 61.300 -0.059 0.000 1.417 395 I CB 0.242 38.142 38.000 -0.168 0.000 1.078 395 I HN 0.762 nan 8.210 nan 0.000 0.421 396 A N -0.737 122.085 122.820 0.004 0.000 2.119 396 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 396 A C 2.393 179.946 177.584 -0.052 0.000 1.153 396 A CA 1.406 53.424 52.037 -0.031 0.000 0.692 396 A CB -0.901 18.032 19.000 -0.112 0.000 0.799 396 A HN 0.525 nan 8.150 nan 0.000 0.458 397 S N -0.136 115.539 115.700 -0.042 0.000 2.489 397 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 397 S C 1.580 176.171 174.600 -0.016 0.000 0.995 397 S CA 1.615 59.770 58.200 -0.075 0.000 0.934 397 S CB -0.226 62.925 63.200 -0.081 0.000 0.771 397 S HN 0.802 nan 8.310 nan 0.000 0.522 398 S N -1.260 114.477 115.700 0.061 0.000 2.728 398 S HA 0.374 4.843 4.470 -0.000 0.000 0.257 398 S C -0.280 174.225 174.600 -0.157 0.000 1.060 398 S CA -0.585 57.608 58.200 -0.012 0.000 1.126 398 S CB -0.056 63.148 63.200 0.007 0.000 1.099 398 S HN 0.526 nan 8.310 nan 0.000 0.617 399 H N 2.680 121.738 119.070 -0.021 0.000 2.489 399 H HA 0.689 5.245 4.556 -0.000 0.000 0.343 399 H C 0.144 175.467 175.328 -0.009 0.000 1.086 399 H CA -0.438 55.607 56.048 -0.005 0.000 1.198 399 H CB 1.624 31.392 29.762 0.010 0.000 1.490 399 H HN 0.307 nan 8.280 nan 0.000 0.504 400 S N 0.936 116.673 115.700 0.061 0.000 2.600 400 S HA 0.032 4.501 4.470 -0.000 0.000 0.265 400 S C 1.420 176.080 174.600 0.100 0.000 1.325 400 S CA -0.619 57.610 58.200 0.049 0.000 1.002 400 S CB 0.774 63.993 63.200 0.031 0.000 0.921 400 S HN 0.389 nan 8.310 nan 0.000 0.554 401 V N 1.050 121.020 119.914 0.094 0.000 2.439 401 V HA -0.190 3.929 4.120 -0.000 0.000 0.253 401 V C 2.825 179.018 176.094 0.165 0.000 1.074 401 V CA 2.544 64.959 62.300 0.192 0.000 1.076 401 V CB -1.338 30.614 31.823 0.215 0.000 0.664 401 V HN 1.014 nan 8.190 nan 0.000 0.461 402 E N 0.619 120.886 120.200 0.112 0.000 2.072 402 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 402 E C 2.079 178.736 176.600 0.095 0.000 0.982 402 E CA 1.673 58.126 56.400 0.089 0.000 0.803 402 E CB -0.246 29.492 29.700 0.063 0.000 0.755 402 E HN 0.675 nan 8.360 nan 0.000 0.453 403 E N 0.056 120.325 120.200 0.115 0.000 2.047 403 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 403 E C 2.255 178.952 176.600 0.161 0.000 0.987 403 E CA 1.328 57.817 56.400 0.149 0.000 0.799 403 E CB -0.192 29.626 29.700 0.197 0.000 0.752 403 E HN 0.333 nan 8.360 nan 0.000 0.449 404 I N 0.867 121.538 120.570 0.168 0.000 2.151 404 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 404 I C 2.753 178.910 176.117 0.067 0.000 1.080 404 I CA 1.096 62.457 61.300 0.102 0.000 1.339 404 I CB -0.413 37.692 38.000 0.176 0.000 1.039 404 I HN 0.112 nan 8.210 nan 0.000 0.409 405 R N 0.933 121.481 120.500 0.081 0.000 2.115 405 R HA -0.259 4.081 4.340 -0.000 0.000 0.239 405 R C 2.298 178.615 176.300 0.027 0.000 1.133 405 R CA 2.209 58.334 56.100 0.041 0.000 0.935 405 R CB -0.487 29.843 30.300 0.051 0.000 0.853 405 R HN 0.518 nan 8.270 nan 0.000 0.433 406 Q N -0.468 119.358 119.800 0.043 0.000 2.135 406 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 406 Q C 1.985 177.998 176.000 0.023 0.000 0.981 406 Q CA 1.856 57.680 55.803 0.034 0.000 0.856 406 Q CB -0.112 28.654 28.738 0.048 0.000 0.902 406 Q HN 0.348 nan 8.270 nan 0.000 0.425 407 E N 1.399 121.613 120.200 0.023 0.000 2.072 407 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 407 E C 1.804 178.390 176.600 -0.023 0.000 0.982 407 E CA 1.114 57.510 56.400 -0.006 0.000 0.803 407 E CB -0.225 29.446 29.700 -0.047 0.000 0.755 407 E HN 0.548 nan 8.360 nan 0.000 0.453 408 I N -3.350 117.204 120.570 -0.026 0.000 2.761 408 I HA 0.287 4.457 4.170 -0.000 0.000 0.261 408 I C 1.576 177.672 176.117 -0.034 0.000 1.198 408 I CA 0.787 62.065 61.300 -0.036 0.000 1.482 408 I CB -0.321 37.652 38.000 -0.046 0.000 1.100 408 I HN 0.226 nan 8.210 nan 0.000 0.445 409 G N 1.425 110.211 108.800 -0.025 0.000 2.136 409 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.242 409 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.242 409 G C 0.363 175.238 174.900 -0.042 0.000 0.989 409 G CA 0.035 45.119 45.100 -0.026 0.000 0.682 409 G HN 0.944 nan 8.290 nan 0.000 0.522 410 A N -0.394 122.398 122.820 -0.046 0.000 2.366 410 A HA 0.574 4.894 4.320 -0.000 0.000 0.249 410 A C 1.313 178.862 177.584 -0.058 0.000 1.084 410 A CA 0.742 52.736 52.037 -0.071 0.000 0.794 410 A CB 0.379 19.338 19.000 -0.068 0.000 1.034 410 A HN 0.155 nan 8.150 nan 0.000 0.491 411 D N -0.528 119.808 120.400 -0.107 0.000 2.103 411 D HA -0.004 4.636 4.640 -0.000 0.000 0.199 411 D C 0.991 177.337 176.300 0.076 0.000 0.978 411 D CA 2.224 56.197 54.000 -0.044 0.000 0.829 411 D CB -0.016 40.686 40.800 -0.162 0.000 0.981 411 D HN 0.772 nan 8.370 nan 0.000 0.464 412 T N -1.621 113.017 114.554 0.141 0.000 2.903 412 T HA 0.567 4.917 4.350 -0.000 0.000 0.299 412 T C -1.024 173.712 174.700 0.060 0.000 1.093 412 T CA -0.975 61.212 62.100 0.146 0.000 1.002 412 T CB 2.438 71.437 68.868 0.219 0.000 1.127 412 T HN -0.072 nan 8.240 nan 0.000 0.488 413 L N 1.040 122.277 121.223 0.023 0.000 2.408 413 L HA 0.847 5.187 4.340 -0.000 0.000 0.268 413 L C -1.045 175.798 176.870 -0.045 0.000 0.986 413 L CA -0.186 54.622 54.840 -0.054 0.000 0.820 413 L CB 2.318 44.347 42.059 -0.050 0.000 1.303 413 L HN 0.902 nan 8.230 nan 0.000 0.411 414 S N 4.058 119.672 115.700 -0.144 0.000 2.677 414 S HA 0.677 5.147 4.470 -0.000 0.000 0.283 414 S C -1.114 173.383 174.600 -0.172 0.000 1.159 414 S CA -0.289 57.875 58.200 -0.059 0.000 1.001 414 S CB 0.687 63.884 63.200 -0.006 0.000 1.032 414 S HN 0.397 nan 8.310 nan 0.000 0.487 415 F N 1.930 121.883 119.950 0.005 0.000 2.432 415 F HA 0.537 5.064 4.527 -0.000 0.000 0.329 415 F C 0.235 176.021 175.800 -0.022 0.000 1.076 415 F CA -0.995 56.999 58.000 -0.010 0.000 1.018 415 F CB 0.693 39.685 39.000 -0.013 0.000 1.201 415 F HN 0.313 nan 8.300 nan 0.000 0.489 416 L N 2.272 123.593 121.223 0.163 0.000 2.456 416 L HA 0.200 4.539 4.340 -0.000 0.000 0.272 416 L C 0.489 177.369 176.870 0.017 0.000 1.189 416 L CA 0.101 54.974 54.840 0.056 0.000 0.846 416 L CB 0.397 42.459 42.059 0.004 0.000 1.111 416 L HN 0.741 nan 8.230 nan 0.000 0.475 417 S N 3.132 118.825 115.700 -0.011 0.000 2.617 417 S HA 0.212 4.681 4.470 -0.000 0.000 0.259 417 S C 1.197 175.735 174.600 -0.103 0.000 1.301 417 S CA -0.245 57.929 58.200 -0.044 0.000 0.984 417 S CB 0.804 63.988 63.200 -0.027 0.000 0.954 417 S HN 0.448 nan 8.310 nan 0.000 0.572 418 V N 1.277 121.124 119.914 -0.111 0.000 2.453 418 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 418 V C 2.549 178.585 176.094 -0.096 0.000 1.048 418 V CA 1.994 64.211 62.300 -0.139 0.000 1.049 418 V CB -1.363 30.401 31.823 -0.098 0.000 0.672 418 V HN 0.817 nan 8.190 nan 0.000 0.457 419 E N 1.161 121.322 120.200 -0.065 0.000 2.106 419 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 419 E C 2.316 178.881 176.600 -0.059 0.000 0.984 419 E CA 1.296 57.665 56.400 -0.052 0.000 0.806 419 E CB -0.893 28.784 29.700 -0.038 0.000 0.750 419 E HN 0.550 nan 8.360 nan 0.000 0.458 420 G N 0.941 109.705 108.800 -0.060 0.000 2.418 420 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 420 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 420 G C 1.514 176.371 174.900 -0.073 0.000 1.158 420 G CA 0.883 45.949 45.100 -0.057 0.000 0.771 420 G HN 0.265 nan 8.290 nan 0.000 0.545 421 L N 0.424 121.589 121.223 -0.097 0.000 2.046 421 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 421 L C 2.605 179.410 176.870 -0.108 0.000 1.077 421 L CA 1.463 56.234 54.840 -0.115 0.000 0.747 421 L CB -0.572 41.375 42.059 -0.187 0.000 0.896 421 L HN 0.210 nan 8.230 nan 0.000 0.432 422 L N -0.607 120.558 121.223 -0.096 0.000 2.109 422 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 422 L C 2.656 179.471 176.870 -0.092 0.000 1.086 422 L CA 1.490 56.279 54.840 -0.085 0.000 0.760 422 L CB -0.505 41.520 42.059 -0.056 0.000 0.910 422 L HN 0.303 nan 8.230 nan 0.000 0.437 423 K N 0.056 120.408 120.400 -0.080 0.000 2.057 423 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 423 K C 2.054 178.601 176.600 -0.087 0.000 1.050 423 K CA 1.248 57.490 56.287 -0.075 0.000 0.935 423 K CB -0.240 32.223 32.500 -0.061 0.000 0.715 423 K HN 0.297 nan 8.250 nan 0.000 0.439 424 G N 1.263 110.008 108.800 -0.091 0.000 2.421 424 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 424 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 424 G C 1.484 176.309 174.900 -0.125 0.000 1.171 424 G CA 0.889 45.933 45.100 -0.094 0.000 0.775 424 G HN 0.235 nan 8.290 nan 0.000 0.543 425 I N 0.793 121.259 120.570 -0.173 0.000 2.226 425 I HA 0.021 4.191 4.170 -0.000 0.000 0.245 425 I C 2.207 178.182 176.117 -0.236 0.000 1.100 425 I CA 1.123 62.252 61.300 -0.284 0.000 1.374 425 I CB -0.358 37.353 38.000 -0.482 0.000 1.057 425 I HN 0.400 nan 8.210 nan 0.000 0.413 426 G N 1.459 110.153 108.800 -0.176 0.000 2.132 426 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 426 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 426 G C 0.187 175.009 174.900 -0.129 0.000 1.000 426 G CA -0.375 44.646 45.100 -0.131 0.000 0.693 426 G HN 0.303 nan 8.290 nan 0.000 0.515 427 R N -0.085 120.334 120.500 -0.134 0.000 2.543 427 R HA 0.359 4.699 4.340 -0.000 0.000 0.277 427 R C 1.040 177.251 176.300 -0.149 0.000 1.074 427 R CA -0.019 56.020 56.100 -0.103 0.000 1.076 427 R CB 0.467 30.783 30.300 0.027 0.000 0.993 427 R HN 0.054 nan 8.270 nan 0.000 0.459 428 K N 2.492 122.702 120.400 -0.317 0.000 2.372 428 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 428 K C -0.348 176.040 176.600 -0.353 0.000 1.022 428 K CA 0.035 56.142 56.287 -0.300 0.000 1.125 428 K CB 0.337 32.672 32.500 -0.275 0.000 0.855 428 K HN 0.418 nan 8.250 nan 0.000 0.524 429 Y N 1.704 122.002 120.300 -0.004 0.000 2.578 429 Y HA -0.055 4.495 4.550 -0.000 0.000 0.339 429 Y C 0.919 176.815 175.900 -0.007 0.000 1.231 429 Y CA -0.384 57.715 58.100 -0.002 0.000 1.461 429 Y CB 0.230 38.692 38.460 0.003 0.000 1.323 429 Y HN -0.027 nan 8.280 nan 0.000 0.590 430 D N 3.366 123.842 120.400 0.126 0.000 2.468 430 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 430 D C -1.078 175.265 176.300 0.072 0.000 1.155 430 D CA -0.227 53.813 54.000 0.067 0.000 0.924 430 D CB -0.415 40.410 40.800 0.041 0.000 1.029 430 D HN 0.666 nan 8.370 nan 0.000 0.515 431 D N -0.114 120.325 120.400 0.065 0.000 2.710 431 D HA -0.023 4.616 4.640 -0.000 0.000 0.276 431 D C 0.236 176.556 176.300 0.033 0.000 1.267 431 D CA -0.560 53.465 54.000 0.042 0.000 0.772 431 D CB 0.414 41.237 40.800 0.038 0.000 1.299 431 D HN 0.126 nan 8.370 nan 0.000 0.421 432 S N -0.525 115.187 115.700 0.020 0.000 2.528 432 S HA -0.176 4.293 4.470 -0.000 0.000 0.244 432 S C 0.905 175.513 174.600 0.014 0.000 0.982 432 S CA 1.170 59.378 58.200 0.013 0.000 0.953 432 S CB -0.970 62.235 63.200 0.008 0.000 0.754 432 S HN 0.647 nan 8.310 nan 0.000 0.529 433 N N -1.200 117.514 118.700 0.024 0.000 2.301 433 N HA 0.155 4.895 4.740 -0.000 0.000 0.247 433 N C -0.321 175.218 175.510 0.049 0.000 1.347 433 N CA 0.002 53.069 53.050 0.027 0.000 0.844 433 N CB -0.135 38.368 38.487 0.026 0.000 1.332 433 N HN 0.273 nan 8.380 nan 0.000 0.494 434 C N 0.748 120.092 119.300 0.073 0.000 4.331 434 C HA -0.123 4.337 4.460 -0.000 0.000 0.293 434 C C 1.677 176.800 174.990 0.223 0.000 1.436 434 C CA 0.706 59.807 59.018 0.138 0.000 1.993 434 C CB -2.205 25.579 27.740 0.074 0.000 1.266 434 C HN 0.966 nan 8.230 nan 0.000 0.795 435 G N -0.263 108.602 108.800 0.108 0.000 2.198 435 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.257 435 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.257 435 G C -0.362 174.541 174.900 0.005 0.000 1.042 435 G CA 0.737 45.823 45.100 -0.022 0.000 0.791 435 G HN 0.828 nan 8.290 nan 0.000 0.502 436 Q N -1.279 118.547 119.800 0.043 0.000 2.377 436 Q HA 0.577 4.917 4.340 -0.000 0.000 0.271 436 Q C 0.153 176.173 176.000 0.033 0.000 1.077 436 Q CA -0.710 55.132 55.803 0.065 0.000 0.820 436 Q CB 2.548 31.351 28.738 0.107 0.000 1.347 436 Q HN 0.547 nan 8.270 nan 0.000 0.444 437 C N 3.165 122.476 119.300 0.018 0.000 2.452 437 C HA 0.474 4.933 4.460 -0.000 0.000 0.379 437 C C 0.386 175.412 174.990 0.060 0.000 1.275 437 C CA -0.230 58.780 59.018 -0.014 0.000 2.056 437 C CB -0.934 26.750 27.740 -0.092 0.000 2.506 437 C HN 0.860 nan 8.230 nan 0.000 0.560 438 L N 5.629 126.885 121.223 0.055 0.000 3.366 438 L HA 0.270 4.610 4.340 -0.000 0.000 0.304 438 L C 1.774 178.649 176.870 0.008 0.000 1.292 438 L CA 0.079 55.043 54.840 0.207 0.000 1.012 438 L CB -0.618 41.604 42.059 0.272 0.000 1.414 438 L HN 0.842 nan 8.230 nan 0.000 0.603 439 A N 0.736 123.444 122.820 -0.187 0.000 1.883 439 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 439 A C 2.311 179.651 177.584 -0.406 0.000 1.186 439 A CA 2.116 53.881 52.037 -0.453 0.000 0.624 439 A CB -0.818 17.794 19.000 -0.645 0.000 0.822 439 A HN 0.721 nan 8.150 nan 0.000 0.444 440 C N -2.388 116.672 119.300 -0.399 0.000 2.472 440 C HA 0.182 4.642 4.460 -0.000 0.000 0.278 440 C C 2.126 176.935 174.990 -0.303 0.000 1.447 440 C CA 0.292 59.101 59.018 -0.348 0.000 1.773 440 C CB -1.994 25.459 27.740 -0.479 0.000 1.793 440 C HN 0.430 nan 8.230 nan 0.000 0.544 441 F N 2.551 122.525 119.950 0.040 0.000 2.274 441 F HA 0.094 4.621 4.527 -0.000 0.000 0.288 441 F C 2.842 178.727 175.800 0.142 0.000 1.069 441 F CA 1.536 59.559 58.000 0.037 0.000 1.343 441 F CB -1.279 37.719 39.000 -0.004 0.000 1.089 441 F HN 0.266 nan 8.300 nan 0.000 0.517 442 T N -3.368 111.346 114.554 0.267 0.000 3.031 442 T HA 0.411 4.761 4.350 -0.000 0.000 0.254 442 T C 1.886 176.497 174.700 -0.149 0.000 1.060 442 T CA 0.821 62.987 62.100 0.110 0.000 1.135 442 T CB 0.031 68.925 68.868 0.044 0.000 0.896 442 T HN 0.509 nan 8.240 nan 0.000 0.472 443 G N 1.341 109.842 108.800 -0.499 0.000 2.175 443 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 443 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 443 G C 0.043 174.692 174.900 -0.419 0.000 0.982 443 G CA 0.194 44.669 45.100 -1.042 0.000 0.641 443 G HN 0.787 nan 8.290 nan 0.000 0.527 444 K N 0.962 121.184 120.400 -0.297 0.000 2.257 444 K HA 0.521 4.840 4.320 -0.000 0.000 0.270 444 K C -0.412 176.104 176.600 -0.140 0.000 1.098 444 K CA -0.718 55.500 56.287 -0.115 0.000 0.943 444 K CB -0.016 32.446 32.500 -0.063 0.000 1.316 444 K HN 0.207 nan 8.250 nan 0.000 0.447 445 Y N 3.793 124.100 120.300 0.011 0.000 2.309 445 Y HA 0.119 4.669 4.550 -0.000 0.000 0.327 445 Y C -1.018 174.914 175.900 0.054 0.000 1.172 445 Y CA -1.857 56.295 58.100 0.087 0.000 1.280 445 Y CB 0.648 39.184 38.460 0.126 0.000 1.234 445 Y HN 0.560 nan 8.280 nan 0.000 0.512 446 P HA 0.012 nan 4.420 nan 0.000 0.249 446 P C -0.117 177.217 177.300 0.056 0.000 1.229 446 P CA 0.530 63.657 63.100 0.045 0.000 0.788 446 P CB 0.374 32.034 31.700 -0.066 0.000 1.072 447 T N -2.564 112.083 114.554 0.155 0.000 2.883 447 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 447 T C -0.590 174.119 174.700 0.015 0.000 1.117 447 T CA -0.884 61.274 62.100 0.096 0.000 1.006 447 T CB 2.402 71.362 68.868 0.155 0.000 1.191 447 T HN -0.028 nan 8.240 nan 0.000 0.508 448 E N 1.950 122.068 120.200 -0.138 0.000 2.331 448 E HA 0.289 4.639 4.350 -0.000 0.000 0.272 448 E C -0.695 175.496 176.600 -0.680 0.000 1.036 448 E CA -0.722 55.478 56.400 -0.333 0.000 0.864 448 E CB 0.715 30.244 29.700 -0.285 0.000 1.035 448 E HN 0.553 nan 8.360 nan 0.000 0.408 449 I N 3.716 123.901 120.570 -0.643 0.000 2.328 449 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 449 I C -0.169 175.574 176.117 -0.624 0.000 1.012 449 I CA -0.990 59.843 61.300 -0.777 0.000 1.195 449 I CB -0.583 36.874 38.000 -0.905 0.000 1.350 449 I HN 0.453 nan 8.210 nan 0.000 0.464 450 Y N 3.850 123.998 120.300 -0.254 0.000 2.260 450 Y HA 0.094 4.643 4.550 -0.000 0.000 0.339 450 Y C 1.738 177.523 175.900 -0.191 0.000 1.317 450 Y CA -0.189 57.805 58.100 -0.176 0.000 1.514 450 Y CB 0.419 38.801 38.460 -0.129 0.000 1.382 450 Y HN 0.512 nan 8.280 nan 0.000 0.581 451 Q N 0.110 119.941 119.800 0.053 0.000 2.269 451 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 451 Q C 0.866 176.850 176.000 -0.027 0.000 0.946 451 Q CA 1.293 57.084 55.803 -0.021 0.000 0.877 451 Q CB 0.025 28.758 28.738 -0.009 0.000 0.963 451 Q HN 0.927 nan 8.270 nan 0.000 0.472 452 D N -1.255 119.141 120.400 -0.005 0.000 2.317 452 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 452 D C 0.021 176.302 176.300 -0.033 0.000 0.966 452 D CA 0.310 54.296 54.000 -0.022 0.000 0.876 452 D CB -0.113 40.669 40.800 -0.030 0.000 0.927 452 D HN -0.147 nan 8.370 nan 0.000 0.519 453 T N 1.527 116.054 114.554 -0.045 0.000 2.822 453 T HA 0.220 4.569 4.350 -0.000 0.000 0.288 453 T C 0.499 175.145 174.700 -0.091 0.000 0.991 453 T CA -0.188 61.850 62.100 -0.102 0.000 1.176 453 T CB 0.627 69.324 68.868 -0.285 0.000 0.951 453 T HN 0.204 nan 8.240 nan 0.000 0.526 454 V N 3.028 122.921 119.914 -0.036 0.000 2.743 454 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 454 V C 0.388 176.537 176.094 0.092 0.000 1.057 454 V CA -1.306 60.993 62.300 -0.003 0.000 1.006 454 V CB 0.592 32.384 31.823 -0.051 0.000 1.024 454 V HN 0.719 nan 8.190 nan 0.000 0.473 455 L N 4.373 125.657 121.223 0.101 0.000 2.490 455 L HA 0.181 4.521 4.340 -0.000 0.000 0.274 455 L C -1.186 175.645 176.870 -0.065 0.000 1.201 455 L CA -0.817 54.062 54.840 0.065 0.000 0.869 455 L CB 0.508 42.558 42.059 -0.014 0.000 1.123 455 L HN 0.519 nan 8.230 nan 0.000 0.484 456 P HA -0.236 nan 4.420 nan 0.000 0.217 456 P C 1.314 178.624 177.300 0.016 0.000 1.148 456 P CA 1.488 64.591 63.100 0.006 0.000 0.834 456 P CB -0.144 31.552 31.700 -0.007 0.000 0.783 457 H N -1.508 117.580 119.070 0.030 0.000 2.423 457 H HA 0.006 4.561 4.556 -0.000 0.000 0.297 457 H C 1.451 176.798 175.328 0.032 0.000 1.075 457 H CA 0.919 56.996 56.048 0.048 0.000 1.342 457 H CB -1.050 28.767 29.762 0.090 0.000 1.395 457 H HN -0.047 nan 8.280 nan 0.000 0.530 458 V N 1.544 121.092 119.914 -0.609 0.000 3.026 458 V HA -0.151 3.969 4.120 -0.000 0.000 0.265 458 V C 1.120 177.128 176.094 -0.143 0.000 1.121 458 V CA 1.234 63.285 62.300 -0.415 0.000 1.142 458 V CB -0.611 30.985 31.823 -0.378 0.000 0.730 458 V HN 0.368 nan 8.190 nan 0.000 0.503 459 K N 0.000 120.348 120.400 -0.087 0.000 2.780 459 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 459 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 459 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543