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 1kr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGIAIYWGQN GNEGTLTQTc STRKYSYVNI AFLNKFGNGQ TPQINLAGHc DATA SEQUENCE NPAAGGcTIV SNGIRScQIQ GIKVMLSLGG GIGSYTLASQ ADAKNVADYL DATA SEQUENCE WNNFLGGKSS SRPLGDAVLD GIDFAIAHGS TLYWDDLARY LSAYSKQGKK DATA SEQUENCE VYLTAAPQcP FPDRYLGTAL NTGLFDYVWV QFYNNPPcQY SSGNINNIIN DATA SEQUENCE SWNRWTTSIN AGKIFLGLPA APEAAGSGYV PPDVLISRIL PEIKKSPKYG DATA SEQUENCE GVMLWSKFYD DKNGYSSSIL DSV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.956 174.900 0.093 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 G N -1.180 107.713 108.800 0.155 0.000 2.680 2 G HA2 0.636 4.593 3.960 -0.004 0.000 0.290 2 G HA3 0.636 4.593 3.960 -0.004 0.000 0.290 2 G C -1.268 173.857 174.900 0.376 0.000 1.355 2 G CA -0.769 44.481 45.100 0.251 0.000 0.903 2 G HN 0.619 nan 8.290 nan 0.000 0.474 3 I N 0.911 121.667 120.570 0.311 0.000 2.359 3 I HA 0.532 4.699 4.170 -0.004 0.000 0.294 3 I C 0.460 176.758 176.117 0.302 0.000 0.987 3 I CA -0.734 60.765 61.300 0.331 0.000 1.225 3 I CB 1.936 40.116 38.000 0.301 0.000 1.366 3 I HN 0.532 nan 8.210 nan 0.000 0.466 4 A N 7.054 129.945 122.820 0.117 0.000 2.304 4 A HA 0.741 5.058 4.320 -0.004 0.000 0.323 4 A C -0.913 176.502 177.584 -0.282 0.000 1.195 4 A CA -0.387 51.496 52.037 -0.257 0.000 0.826 4 A CB 0.975 19.344 19.000 -1.051 0.000 1.184 4 A HN 0.590 nan 8.150 nan 0.000 0.496 5 I N 1.333 121.668 120.570 -0.393 0.000 2.569 5 I HA 0.563 4.731 4.170 -0.004 0.000 0.296 5 I C -1.491 174.369 176.117 -0.428 0.000 1.028 5 I CA -0.801 60.241 61.300 -0.430 0.000 1.082 5 I CB 1.449 38.863 38.000 -0.977 0.000 1.264 5 I HN 0.581 nan 8.210 nan 0.000 0.429 6 Y N 5.635 125.758 120.300 -0.295 0.000 2.326 6 Y HA 0.408 4.955 4.550 -0.004 0.000 0.337 6 Y C -0.936 174.780 175.900 -0.307 0.000 1.023 6 Y CA 0.241 58.191 58.100 -0.250 0.000 1.143 6 Y CB 1.274 39.667 38.460 -0.110 0.000 1.183 6 Y HN 0.650 nan 8.280 nan 0.000 0.485 7 W N 3.260 124.377 121.300 -0.306 0.000 2.819 7 W HA 0.594 5.252 4.660 -0.003 0.000 0.337 7 W C 0.241 176.616 176.519 -0.240 0.000 1.077 7 W CA -0.259 56.914 57.345 -0.287 0.000 1.226 7 W CB 1.909 31.197 29.460 -0.287 0.000 1.419 7 W HN 0.651 nan 8.180 nan 0.000 0.502 8 G N 2.692 110.795 108.800 -1.161 0.000 2.421 8 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.188 8 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.188 8 G C 0.533 175.162 174.900 -0.451 0.000 1.001 8 G CA -0.131 44.355 45.100 -1.024 0.000 0.693 8 G HN 0.405 nan 8.290 nan 0.000 0.479 9 Q N 0.671 120.231 119.800 -0.399 0.000 2.222 9 Q HA 0.262 4.599 4.340 -0.004 0.000 0.206 9 Q C 0.050 175.872 176.000 -0.295 0.000 0.877 9 Q CA 0.099 55.777 55.803 -0.207 0.000 0.958 9 Q CB 0.381 29.142 28.738 0.038 0.000 1.075 9 Q HN 0.548 nan 8.270 nan 0.000 0.483 10 N N -0.975 117.444 118.700 -0.468 0.000 2.752 10 N HA 0.080 4.817 4.740 -0.004 0.000 0.268 10 N C 0.431 175.475 175.510 -0.777 0.000 1.190 10 N CA 0.098 52.780 53.050 -0.613 0.000 0.897 10 N CB 1.235 39.208 38.487 -0.858 0.000 1.515 10 N HN 0.093 nan 8.380 nan 0.000 0.567 11 G N 1.931 110.259 108.800 -0.788 0.000 2.527 11 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.219 11 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.219 11 G C 0.889 175.489 174.900 -0.501 0.000 1.117 11 G CA 0.459 45.015 45.100 -0.905 0.000 0.759 11 G HN 0.617 nan 8.290 nan 0.000 0.556 12 N N 0.680 119.169 118.700 -0.352 0.000 2.280 12 N HA 0.000 4.738 4.740 -0.004 0.000 0.192 12 N C 1.736 177.297 175.510 0.085 0.000 1.109 12 N CA 0.555 53.549 53.050 -0.094 0.000 0.855 12 N CB 0.224 38.688 38.487 -0.038 0.000 0.974 12 N HN 0.752 nan 8.380 nan 0.000 0.482 13 E N 0.685 120.926 120.200 0.068 0.000 2.502 13 E HA 0.197 4.544 4.350 -0.004 0.000 0.194 13 E C 0.524 177.283 176.600 0.266 0.000 1.062 13 E CA 0.059 56.583 56.400 0.206 0.000 0.867 13 E CB 0.069 29.849 29.700 0.134 0.000 0.888 13 E HN 0.064 nan 8.360 nan 0.000 0.510 14 G N 1.200 110.180 108.800 0.300 0.000 2.663 14 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.686 14 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.686 14 G C 0.009 175.220 174.900 0.518 0.000 1.288 14 G CA -0.430 44.862 45.100 0.319 0.000 0.836 14 G HN 0.409 nan 8.290 nan 0.000 0.584 15 T N -1.172 113.559 114.554 0.296 0.000 2.813 15 T HA 0.465 4.813 4.350 -0.004 0.000 0.297 15 T C 1.743 176.349 174.700 -0.156 0.000 1.036 15 T CA 0.415 62.629 62.100 0.189 0.000 1.044 15 T CB 1.300 70.202 68.868 0.056 0.000 0.993 15 T HN 1.687 nan 8.240 nan 0.000 0.535 16 L N 1.179 121.992 121.223 -0.684 0.000 2.141 16 L HA 0.036 4.373 4.340 -0.004 0.000 0.209 16 L C 2.587 179.131 176.870 -0.542 0.000 1.094 16 L CA 1.965 56.096 54.840 -1.182 0.000 0.763 16 L CB -1.429 39.821 42.059 -1.350 0.000 0.908 16 L HN 0.962 nan 8.230 nan 0.000 0.437 17 T N -0.775 113.585 114.554 -0.323 0.000 2.708 17 T HA -0.214 4.134 4.350 -0.004 0.000 0.266 17 T C 1.745 176.366 174.700 -0.131 0.000 1.037 17 T CA 1.536 63.521 62.100 -0.191 0.000 1.146 17 T CB -0.253 68.540 68.868 -0.124 0.000 0.865 17 T HN 0.416 nan 8.240 nan 0.000 0.435 18 Q N 0.798 120.544 119.800 -0.090 0.000 2.084 18 Q HA -0.131 4.206 4.340 -0.004 0.000 0.202 18 Q C 2.240 178.230 176.000 -0.017 0.000 0.978 18 Q CA 1.691 57.475 55.803 -0.032 0.000 0.844 18 Q CB -0.706 28.042 28.738 0.017 0.000 0.898 18 Q HN 0.469 nan 8.270 nan 0.000 0.426 19 T N 0.303 114.828 114.554 -0.049 0.000 2.684 19 T HA -0.161 4.186 4.350 -0.004 0.000 0.267 19 T C 1.981 176.734 174.700 0.089 0.000 1.036 19 T CA 1.579 63.694 62.100 0.026 0.000 1.148 19 T CB -0.437 68.329 68.868 -0.169 0.000 0.863 19 T HN 0.377 nan 8.240 nan 0.000 0.436 20 c N 1.928 120.498 118.600 -0.049 0.000 2.464 20 c HA 0.038 4.606 4.570 -0.004 0.000 0.278 20 c C 3.059 177.123 174.090 -0.043 0.000 1.375 20 c CA 0.738 57.049 56.329 -0.030 0.000 1.761 20 c CB -1.226 41.216 42.510 -0.113 0.000 1.944 20 c HN 0.722 nan 8.230 nan 0.000 0.509 21 S N 0.869 116.537 115.700 -0.053 0.000 2.607 21 S HA -0.104 4.363 4.470 -0.004 0.000 0.224 21 S C 1.486 176.050 174.600 -0.060 0.000 0.969 21 S CA 1.357 59.523 58.200 -0.057 0.000 0.927 21 S CB -0.911 62.258 63.200 -0.051 0.000 0.772 21 S HN 0.765 nan 8.310 nan 0.000 0.533 22 T N -0.377 114.138 114.554 -0.064 0.000 3.055 22 T HA 0.098 4.445 4.350 -0.004 0.000 0.265 22 T C 0.951 175.554 174.700 -0.163 0.000 1.111 22 T CA 0.422 62.457 62.100 -0.109 0.000 1.118 22 T CB -0.677 68.106 68.868 -0.141 0.000 0.909 22 T HN 0.551 nan 8.240 nan 0.000 0.501 23 R N 0.068 120.475 120.500 -0.155 0.000 3.951 23 R HA -0.166 4.171 4.340 -0.004 0.000 0.352 23 R C 0.924 177.092 176.300 -0.219 0.000 1.178 23 R CA 1.338 57.347 56.100 -0.151 0.000 0.949 23 R CB -1.825 28.409 30.300 -0.110 0.000 1.452 23 R HN 0.470 nan 8.270 nan 0.000 0.540 24 K N -0.396 119.760 120.400 -0.407 0.000 2.354 24 K HA 0.096 4.413 4.320 -0.004 0.000 0.194 24 K C -0.239 176.048 176.600 -0.523 0.000 1.045 24 K CA 0.665 56.629 56.287 -0.537 0.000 1.026 24 K CB 0.390 32.425 32.500 -0.774 0.000 0.866 24 K HN 0.065 nan 8.250 nan 0.000 0.530 25 Y N -0.355 119.913 120.300 -0.054 0.000 2.377 25 Y HA 0.227 4.774 4.550 -0.004 0.000 0.339 25 Y C 1.078 176.897 175.900 -0.134 0.000 1.011 25 Y CA -1.013 57.046 58.100 -0.068 0.000 1.093 25 Y CB 2.017 40.427 38.460 -0.082 0.000 1.201 25 Y HN -0.211 nan 8.280 nan 0.000 0.455 26 S N 0.766 116.457 115.700 -0.014 0.000 2.492 26 S HA 0.179 4.647 4.470 -0.004 0.000 0.218 26 S C -0.814 173.364 174.600 -0.703 0.000 1.016 26 S CA 0.261 58.244 58.200 -0.361 0.000 0.916 26 S CB 0.039 62.989 63.200 -0.416 0.000 0.791 26 S HN 0.541 nan 8.310 nan 0.000 0.513 27 Y N 0.082 120.320 120.300 -0.103 0.000 2.492 27 Y HA 0.639 5.187 4.550 -0.003 0.000 0.346 27 Y C -0.645 175.077 175.900 -0.297 0.000 0.997 27 Y CA -1.165 56.808 58.100 -0.212 0.000 1.025 27 Y CB 1.407 39.682 38.460 -0.308 0.000 1.263 27 Y HN -0.290 nan 8.280 nan 0.000 0.454 28 V N 3.129 122.955 119.914 -0.147 0.000 2.531 28 V HA 0.399 4.516 4.120 -0.004 0.000 0.301 28 V C -0.957 174.979 176.094 -0.265 0.000 1.034 28 V CA -1.106 61.039 62.300 -0.258 0.000 0.865 28 V CB 1.729 33.411 31.823 -0.236 0.000 0.995 28 V HN 0.734 nan 8.190 nan 0.000 0.424 29 N N 4.847 123.285 118.700 -0.437 0.000 2.444 29 N HA 0.499 5.236 4.740 -0.004 0.000 0.262 29 N C -0.547 174.833 175.510 -0.217 0.000 0.974 29 N CA -0.320 52.479 53.050 -0.418 0.000 0.933 29 N CB 2.306 40.200 38.487 -0.989 0.000 1.137 29 N HN 0.582 nan 8.380 nan 0.000 0.498 30 I N 1.817 122.353 120.570 -0.057 0.000 2.421 30 I HA 0.156 4.324 4.170 -0.004 0.000 0.291 30 I C 0.554 176.649 176.117 -0.037 0.000 1.089 30 I CA -0.270 61.065 61.300 0.058 0.000 1.354 30 I CB 0.457 38.526 38.000 0.115 0.000 1.413 30 I HN 0.347 nan 8.210 nan 0.000 0.513 31 A N 7.684 130.381 122.820 -0.205 0.000 2.288 31 A HA 0.848 5.166 4.320 -0.004 0.000 0.320 31 A C -0.967 176.437 177.584 -0.301 0.000 1.217 31 A CA -0.202 51.433 52.037 -0.670 0.000 0.840 31 A CB 0.495 18.511 19.000 -1.639 0.000 1.179 31 A HN 0.556 nan 8.150 nan 0.000 0.504 32 F N 0.290 120.314 119.950 0.122 0.000 2.662 32 F HA 0.498 5.023 4.527 -0.004 0.000 0.312 32 F C -0.450 175.405 175.800 0.092 0.000 1.113 32 F CA -0.740 57.325 58.000 0.109 0.000 0.951 32 F CB 2.143 41.201 39.000 0.096 0.000 1.344 32 F HN 0.385 nan 8.300 nan 0.000 0.462 33 L N 3.381 124.791 121.223 0.310 0.000 2.353 33 L HA 0.378 4.715 4.340 -0.004 0.000 0.269 33 L C 0.594 177.648 176.870 0.306 0.000 1.085 33 L CA -0.130 54.866 54.840 0.260 0.000 0.938 33 L CB -0.369 41.779 42.059 0.148 0.000 1.312 33 L HN 0.581 nan 8.230 nan 0.000 0.429 34 N N 2.702 121.559 118.700 0.262 0.000 2.322 34 N HA -0.016 4.722 4.740 -0.004 0.000 0.194 34 N C -0.075 175.564 175.510 0.215 0.000 1.126 34 N CA -0.064 53.105 53.050 0.197 0.000 0.845 34 N CB 0.271 38.871 38.487 0.189 0.000 0.976 34 N HN 0.548 nan 8.380 nan 0.000 0.475 35 K N 0.285 120.815 120.400 0.216 0.000 2.565 35 K HA 0.404 4.721 4.320 -0.004 0.000 0.249 35 K C -1.773 174.957 176.600 0.217 0.000 0.958 35 K CA -0.687 55.665 56.287 0.108 0.000 0.806 35 K CB 1.123 33.687 32.500 0.107 0.000 1.194 35 K HN 0.046 nan 8.250 nan 0.000 0.434 36 F N 0.319 120.340 119.950 0.118 0.000 2.952 36 F HA 0.572 5.096 4.527 -0.004 0.000 0.329 36 F C -0.557 175.294 175.800 0.085 0.000 1.137 36 F CA -0.184 57.848 58.000 0.053 0.000 0.889 36 F CB 0.183 39.206 39.000 0.038 0.000 1.335 36 F HN 0.766 nan 8.300 nan 0.000 0.449 37 G N 1.973 110.978 108.800 0.341 0.000 2.705 37 G HA2 0.287 4.245 3.960 -0.004 0.000 0.686 37 G HA3 0.287 4.245 3.960 -0.004 0.000 0.686 37 G C -0.286 174.659 174.900 0.075 0.000 1.285 37 G CA 0.303 45.531 45.100 0.212 0.000 0.800 37 G HN 2.630 nan 8.290 nan 0.000 0.611 38 N N -0.783 117.944 118.700 0.046 0.000 2.735 38 N HA 0.123 4.860 4.740 -0.004 0.000 0.248 38 N C 1.876 177.395 175.510 0.015 0.000 1.083 38 N CA 3.228 56.289 53.050 0.018 0.000 0.703 38 N CB -0.982 37.511 38.487 0.011 0.000 1.005 38 N HN 2.747 nan 8.380 nan 0.000 0.550 39 G N -1.972 106.841 108.800 0.022 0.000 2.176 39 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.253 39 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.253 39 G C -0.092 174.818 174.900 0.016 0.000 0.979 39 G CA 0.510 45.619 45.100 0.016 0.000 0.641 39 G HN 0.684 nan 8.290 nan 0.000 0.530 40 Q N 0.705 120.519 119.800 0.023 0.000 2.340 40 Q HA 0.470 4.808 4.340 -0.004 0.000 0.249 40 Q C 0.017 176.025 176.000 0.014 0.000 0.957 40 Q CA 0.290 56.106 55.803 0.021 0.000 0.882 40 Q CB 0.670 29.422 28.738 0.023 0.000 1.235 40 Q HN 0.186 nan 8.270 nan 0.000 0.439 41 T N 4.325 118.884 114.554 0.009 0.000 2.752 41 T HA 0.179 4.526 4.350 -0.004 0.000 0.295 41 T C -2.262 172.429 174.700 -0.014 0.000 0.923 41 T CA -1.155 60.939 62.100 -0.010 0.000 1.112 41 T CB 0.238 69.116 68.868 0.016 0.000 0.884 41 T HN 0.318 nan 8.240 nan 0.000 0.525 42 P HA 0.063 nan 4.420 nan 0.000 0.264 42 P C -0.537 176.811 177.300 0.081 0.000 1.183 42 P CA 0.089 63.131 63.100 -0.097 0.000 0.763 42 P CB 0.380 31.633 31.700 -0.745 0.000 0.807 43 Q N 3.018 122.924 119.800 0.177 0.000 2.289 43 Q HA 0.534 4.872 4.340 -0.004 0.000 0.270 43 Q C -1.558 174.585 176.000 0.237 0.000 1.038 43 Q CA -0.777 55.141 55.803 0.192 0.000 0.812 43 Q CB 1.583 30.403 28.738 0.136 0.000 1.300 43 Q HN 0.369 nan 8.270 nan 0.000 0.427 44 I N 3.256 123.978 120.570 0.253 0.000 2.488 44 I HA 0.432 4.600 4.170 -0.004 0.000 0.299 44 I C -1.097 175.136 176.117 0.193 0.000 0.984 44 I CA -0.557 60.893 61.300 0.249 0.000 1.250 44 I CB 1.220 39.399 38.000 0.299 0.000 1.389 44 I HN 0.695 nan 8.210 nan 0.000 0.488 45 N N 7.832 126.645 118.700 0.189 0.000 2.448 45 N HA 0.305 5.043 4.740 -0.004 0.000 0.279 45 N C -1.301 174.276 175.510 0.112 0.000 1.025 45 N CA -0.433 52.707 53.050 0.149 0.000 0.898 45 N CB 1.539 40.126 38.487 0.165 0.000 1.303 45 N HN 0.656 nan 8.380 nan 0.000 0.495 46 L N 3.356 124.619 121.223 0.066 0.000 3.168 46 L HA 0.392 4.730 4.340 -0.004 0.000 0.277 46 L C 1.265 178.120 176.870 -0.024 0.000 1.308 46 L CA -0.233 54.607 54.840 -0.001 0.000 0.976 46 L CB -0.228 41.839 42.059 0.013 0.000 1.383 46 L HN 0.769 nan 8.230 nan 0.000 0.572 47 A N 0.976 123.776 122.820 -0.034 0.000 5.476 47 A HA -0.325 3.992 4.320 -0.004 0.000 0.327 47 A C 1.510 179.025 177.584 -0.114 0.000 1.778 47 A CA 1.420 53.401 52.037 -0.093 0.000 0.721 47 A CB -1.646 17.239 19.000 -0.192 0.000 1.388 47 A HN 0.593 nan 8.150 nan 0.000 0.397 48 G N -2.637 106.030 108.800 -0.222 0.000 3.088 48 G HA2 0.282 4.239 3.960 -0.004 0.000 0.212 48 G HA3 0.282 4.239 3.960 -0.004 0.000 0.212 48 G C 0.938 175.732 174.900 -0.177 0.000 1.173 48 G CA 1.136 46.122 45.100 -0.190 0.000 0.779 48 G HN 0.752 nan 8.290 nan 0.000 0.540 49 H N 0.171 119.171 119.070 -0.116 0.000 2.299 49 H HA 0.002 4.555 4.556 -0.004 0.000 0.302 49 H C 1.376 176.706 175.328 0.004 0.000 1.078 49 H CA 1.473 57.482 56.048 -0.064 0.000 1.323 49 H CB -0.103 29.582 29.762 -0.129 0.000 1.381 49 H HN 0.520 nan 8.280 nan 0.000 0.498 50 c N -0.763 117.921 118.600 0.139 0.000 3.312 50 c HA 0.464 5.031 4.570 -0.004 0.000 0.332 50 c C -0.929 173.206 174.090 0.075 0.000 1.340 50 c CA -1.393 54.996 56.329 0.101 0.000 1.265 50 c CB 1.687 44.270 42.510 0.122 0.000 1.563 50 c HN 0.268 nan 8.230 nan 0.000 0.471 51 N N 2.411 121.148 118.700 0.062 0.000 2.469 51 N HA 0.352 5.090 4.740 -0.004 0.000 0.253 51 N C -1.669 173.880 175.510 0.065 0.000 0.970 51 N CA -1.236 51.847 53.050 0.056 0.000 0.940 51 N CB 2.095 40.606 38.487 0.040 0.000 1.128 51 N HN 0.627 nan 8.380 nan 0.000 0.503 52 P HA -0.137 nan 4.420 nan 0.000 0.218 52 P C 0.274 177.616 177.300 0.070 0.000 1.148 52 P CA 0.779 63.932 63.100 0.089 0.000 0.822 52 P CB 0.325 32.098 31.700 0.121 0.000 0.784 53 A N 0.386 123.243 122.820 0.062 0.000 2.540 53 A HA 0.368 4.685 4.320 -0.004 0.000 0.239 53 A C 1.215 178.822 177.584 0.038 0.000 1.061 53 A CA 0.672 52.739 52.037 0.049 0.000 0.758 53 A CB -1.040 17.986 19.000 0.044 0.000 0.991 53 A HN 0.409 nan 8.150 nan 0.000 0.502 54 A N 1.699 124.538 122.820 0.031 0.000 2.925 54 A HA 0.235 4.552 4.320 -0.004 0.000 0.265 54 A C 1.963 179.558 177.584 0.018 0.000 1.419 54 A CA 1.415 53.465 52.037 0.022 0.000 0.807 54 A CB -1.865 17.147 19.000 0.020 0.000 1.043 54 A HN 3.142 nan 8.150 nan 0.000 0.600 55 G N -2.455 106.357 108.800 0.020 0.000 2.225 55 G HA2 0.022 3.980 3.960 -0.004 0.000 0.267 55 G HA3 0.022 3.980 3.960 -0.004 0.000 0.267 55 G C 1.758 176.671 174.900 0.022 0.000 1.024 55 G CA 1.188 46.296 45.100 0.013 0.000 0.784 55 G HN 2.313 nan 8.290 nan 0.000 0.507 56 G N -1.421 107.399 108.800 0.034 0.000 2.598 56 G HA2 0.057 4.014 3.960 -0.004 0.000 0.215 56 G HA3 0.057 4.014 3.960 -0.004 0.000 0.215 56 G C 1.388 176.320 174.900 0.053 0.000 1.131 56 G CA 1.617 46.741 45.100 0.040 0.000 0.785 56 G HN 0.757 nan 8.290 nan 0.000 0.539 57 c N 0.983 119.620 118.600 0.060 0.000 3.104 57 c HA 0.197 4.764 4.570 -0.004 0.000 0.284 57 c C 2.786 176.913 174.090 0.060 0.000 1.326 57 c CA 0.290 56.667 56.329 0.080 0.000 1.725 57 c CB -0.502 42.075 42.510 0.112 0.000 2.156 57 c HN 0.588 nan 8.230 nan 0.000 0.638 58 T N -0.890 113.682 114.554 0.030 0.000 2.977 58 T HA -0.147 4.200 4.350 -0.004 0.000 0.271 58 T C 1.506 176.208 174.700 0.003 0.000 1.105 58 T CA 1.017 63.119 62.100 0.004 0.000 1.116 58 T CB -0.417 68.442 68.868 -0.015 0.000 0.878 58 T HN 0.374 nan 8.240 nan 0.000 0.509 59 I N 1.435 122.015 120.570 0.016 0.000 2.567 59 I HA -0.018 4.149 4.170 -0.004 0.000 0.257 59 I C 2.099 178.214 176.117 -0.002 0.000 1.184 59 I CA 0.425 61.730 61.300 0.009 0.000 1.451 59 I CB -0.311 37.704 38.000 0.023 0.000 1.089 59 I HN 0.124 nan 8.210 nan 0.000 0.441 60 V N -0.063 119.860 119.914 0.014 0.000 2.720 60 V HA -0.248 3.869 4.120 -0.004 0.000 0.256 60 V C 2.547 178.607 176.094 -0.058 0.000 1.082 60 V CA 1.753 64.043 62.300 -0.016 0.000 1.101 60 V CB -1.057 30.796 31.823 0.050 0.000 0.693 60 V HN 0.448 nan 8.190 nan 0.000 0.479 61 S N 0.622 116.299 115.700 -0.039 0.000 2.400 61 S HA -0.201 4.266 4.470 -0.004 0.000 0.232 61 S C 1.911 176.471 174.600 -0.068 0.000 1.025 61 S CA 1.435 59.604 58.200 -0.051 0.000 0.993 61 S CB -0.412 62.760 63.200 -0.047 0.000 0.808 61 S HN 0.680 nan 8.310 nan 0.000 0.478 62 N N 1.345 120.006 118.700 -0.066 0.000 2.120 62 N HA -0.070 4.667 4.740 -0.004 0.000 0.188 62 N C 1.923 177.371 175.510 -0.102 0.000 1.024 62 N CA 1.351 54.358 53.050 -0.071 0.000 0.852 62 N CB -0.913 37.539 38.487 -0.057 0.000 1.003 62 N HN 0.487 nan 8.380 nan 0.000 0.424 63 G N 1.472 110.188 108.800 -0.141 0.000 2.402 63 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.216 63 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.216 63 G C 1.701 176.479 174.900 -0.202 0.000 1.162 63 G CA 0.258 45.232 45.100 -0.210 0.000 0.777 63 G HN 0.232 nan 8.290 nan 0.000 0.539 64 I N 0.168 120.634 120.570 -0.172 0.000 2.163 64 I HA -0.206 3.961 4.170 -0.004 0.000 0.243 64 I C 3.063 179.115 176.117 -0.108 0.000 1.085 64 I CA 1.190 62.408 61.300 -0.137 0.000 1.347 64 I CB -0.223 37.724 38.000 -0.087 0.000 1.044 64 I HN 0.101 nan 8.210 nan 0.000 0.408 65 R N -0.079 120.367 120.500 -0.091 0.000 2.092 65 R HA -0.132 4.205 4.340 -0.004 0.000 0.231 65 R C 2.564 178.817 176.300 -0.079 0.000 1.119 65 R CA 1.517 57.573 56.100 -0.074 0.000 0.970 65 R CB -0.393 29.870 30.300 -0.062 0.000 0.864 65 R HN 0.268 nan 8.270 nan 0.000 0.440 66 S N 0.187 115.832 115.700 -0.092 0.000 2.368 66 S HA -0.170 4.297 4.470 -0.004 0.000 0.225 66 S C 2.093 176.633 174.600 -0.099 0.000 1.030 66 S CA 1.329 59.474 58.200 -0.091 0.000 0.999 66 S CB -0.204 62.936 63.200 -0.101 0.000 0.844 66 S HN 0.457 nan 8.310 nan 0.000 0.459 67 c N 1.329 119.855 118.600 -0.122 0.000 2.462 67 c HA -0.036 4.531 4.570 -0.004 0.000 0.278 67 c C 2.818 176.844 174.090 -0.105 0.000 1.253 67 c CA 0.784 57.037 56.329 -0.125 0.000 1.713 67 c CB -1.560 40.855 42.510 -0.157 0.000 2.049 67 c HN 0.672 nan 8.230 nan 0.000 0.477 68 Q N 0.285 120.028 119.800 -0.095 0.000 2.096 68 Q HA -0.185 4.152 4.340 -0.004 0.000 0.204 68 Q C 2.144 178.106 176.000 -0.064 0.000 0.982 68 Q CA 1.532 57.289 55.803 -0.077 0.000 0.850 68 Q CB -0.353 28.348 28.738 -0.061 0.000 0.901 68 Q HN 0.759 nan 8.270 nan 0.000 0.422 69 I N 0.551 121.085 120.570 -0.060 0.000 2.614 69 I HA -0.263 3.905 4.170 -0.004 0.000 0.258 69 I C 1.262 177.348 176.117 -0.052 0.000 1.189 69 I CA 1.132 62.402 61.300 -0.048 0.000 1.462 69 I CB 0.131 38.104 38.000 -0.046 0.000 1.092 69 I HN 0.250 nan 8.210 nan 0.000 0.442 70 Q N 0.338 120.099 119.800 -0.065 0.000 2.365 70 Q HA 0.161 4.499 4.340 -0.004 0.000 0.203 70 Q C 1.284 177.237 176.000 -0.078 0.000 0.929 70 Q CA 0.538 56.300 55.803 -0.069 0.000 0.948 70 Q CB 0.589 29.280 28.738 -0.077 0.000 1.043 70 Q HN 0.684 nan 8.270 nan 0.000 0.505 71 G N 1.112 109.866 108.800 -0.077 0.000 2.179 71 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.260 71 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.260 71 G C 0.142 174.958 174.900 -0.138 0.000 0.977 71 G CA -0.212 44.836 45.100 -0.087 0.000 0.641 71 G HN 0.334 nan 8.290 nan 0.000 0.533 72 I N 1.023 121.504 120.570 -0.149 0.000 2.395 72 I HA 0.270 4.437 4.170 -0.004 0.000 0.289 72 I C 0.647 176.657 176.117 -0.178 0.000 1.023 72 I CA -0.287 60.893 61.300 -0.200 0.000 1.350 72 I CB 1.021 38.923 38.000 -0.163 0.000 1.409 72 I HN -0.049 nan 8.210 nan 0.000 0.507 73 K N 5.504 125.778 120.400 -0.210 0.000 2.227 73 K HA 0.493 4.810 4.320 -0.004 0.000 0.280 73 K C -0.994 175.574 176.600 -0.054 0.000 1.041 73 K CA -0.538 55.673 56.287 -0.127 0.000 0.905 73 K CB 1.735 34.164 32.500 -0.119 0.000 1.068 73 K HN 0.318 nan 8.250 nan 0.000 0.470 74 V N 4.885 124.769 119.914 -0.051 0.000 2.384 74 V HA 0.343 4.460 4.120 -0.004 0.000 0.287 74 V C -0.474 175.628 176.094 0.014 0.000 1.020 74 V CA -0.814 61.461 62.300 -0.042 0.000 0.850 74 V CB 1.266 33.042 31.823 -0.077 0.000 0.987 74 V HN 0.708 nan 8.190 nan 0.000 0.436 75 M N 4.777 124.395 119.600 0.030 0.000 2.598 75 M HA 0.581 5.058 4.480 -0.004 0.000 0.317 75 M C -0.827 175.486 176.300 0.022 0.000 1.179 75 M CA -0.653 54.693 55.300 0.076 0.000 0.936 75 M CB 1.758 34.464 32.600 0.177 0.000 1.713 75 M HN 0.530 nan 8.290 nan 0.000 0.460 76 L N 1.228 122.447 121.223 -0.007 0.000 2.265 76 L HA 0.542 4.879 4.340 -0.004 0.000 0.288 76 L C -0.295 176.568 176.870 -0.013 0.000 1.058 76 L CA 0.278 55.055 54.840 -0.105 0.000 0.809 76 L CB 0.919 42.742 42.059 -0.393 0.000 1.179 76 L HN 0.713 nan 8.230 nan 0.000 0.429 77 S N 5.861 121.607 115.700 0.077 0.000 2.465 77 S HA 0.516 4.984 4.470 -0.004 0.000 0.279 77 S C -0.296 174.449 174.600 0.240 0.000 1.201 77 S CA -0.646 57.703 58.200 0.250 0.000 1.053 77 S CB -0.104 63.375 63.200 0.465 0.000 0.953 77 S HN 0.593 nan 8.310 nan 0.000 0.488 78 L N 5.560 126.822 121.223 0.066 0.000 2.312 78 L HA 0.640 4.977 4.340 -0.004 0.000 0.281 78 L C 1.289 177.984 176.870 -0.292 0.000 1.070 78 L CA 0.034 54.839 54.840 -0.058 0.000 0.805 78 L CB 0.622 42.535 42.059 -0.243 0.000 1.174 78 L HN 1.018 nan 8.230 nan 0.000 0.434 79 G N 2.169 110.612 108.800 -0.595 0.000 2.754 79 G HA2 0.243 4.200 3.960 -0.004 0.000 0.241 79 G HA3 0.243 4.200 3.960 -0.004 0.000 0.241 79 G C 0.128 174.279 174.900 -1.248 0.000 1.281 79 G CA -0.201 43.946 45.100 -1.589 0.000 0.971 79 G HN 1.547 nan 8.290 nan 0.000 0.569 80 G N -2.120 105.929 108.800 -1.251 0.000 2.566 80 G HA2 0.437 4.395 3.960 -0.004 0.000 0.599 80 G HA3 0.437 4.395 3.960 -0.004 0.000 0.599 80 G C 1.291 175.808 174.900 -0.638 0.000 1.292 80 G CA 0.925 45.066 45.100 -1.599 0.000 0.922 80 G HN 2.274 nan 8.290 nan 0.000 0.514 81 G N -0.836 107.688 108.800 -0.460 0.000 2.422 81 G HA2 0.312 4.270 3.960 -0.004 0.000 0.218 81 G HA3 0.312 4.270 3.960 -0.004 0.000 0.218 81 G C 0.861 175.788 174.900 0.046 0.000 1.140 81 G CA 1.325 46.327 45.100 -0.163 0.000 0.775 81 G HN 0.882 nan 8.290 nan 0.000 0.545 82 I N -0.249 120.340 120.570 0.031 0.000 2.530 82 I HA 0.671 4.838 4.170 -0.004 0.000 0.297 82 I C 0.291 176.502 176.117 0.156 0.000 1.011 82 I CA -0.519 60.838 61.300 0.096 0.000 1.107 82 I CB 2.248 40.283 38.000 0.058 0.000 1.285 82 I HN 0.214 nan 8.210 nan 0.000 0.436 83 G N 2.305 111.178 108.800 0.120 0.000 2.312 83 G HA2 0.074 4.032 3.960 -0.004 0.000 0.347 83 G HA3 0.074 4.032 3.960 -0.004 0.000 0.347 83 G C -0.324 174.511 174.900 -0.110 0.000 1.564 83 G CA -0.228 44.932 45.100 0.100 0.000 0.981 83 G HN 0.683 nan 8.290 nan 0.000 0.678 84 S N -0.434 115.196 115.700 -0.117 0.000 2.614 84 S HA 0.350 4.817 4.470 -0.004 0.000 0.230 84 S C 0.709 175.148 174.600 -0.268 0.000 0.952 84 S CA 0.063 58.149 58.200 -0.190 0.000 0.949 84 S CB -0.666 62.474 63.200 -0.100 0.000 0.786 84 S HN 1.610 nan 8.310 nan 0.000 0.478 85 Y N 0.644 120.776 120.300 -0.280 0.000 2.702 85 Y HA 0.580 5.127 4.550 -0.004 0.000 0.336 85 Y C 0.481 176.154 175.900 -0.378 0.000 1.235 85 Y CA 0.012 57.703 58.100 -0.682 0.000 1.492 85 Y CB -0.155 37.713 38.460 -0.988 0.000 1.308 85 Y HN 0.159 nan 8.280 nan 0.000 0.589 86 T N 3.226 117.663 114.554 -0.195 0.000 2.663 86 T HA 0.568 4.915 4.350 -0.004 0.000 0.305 86 T C -2.174 172.597 174.700 0.118 0.000 1.660 86 T CA -1.006 61.172 62.100 0.129 0.000 0.976 86 T CB 0.560 69.455 68.868 0.045 0.000 1.705 86 T HN 0.766 nan 8.240 nan 0.000 0.494 87 L N 2.013 123.238 121.223 0.003 0.000 2.482 87 L HA 0.648 4.985 4.340 -0.004 0.000 0.269 87 L C 0.962 177.853 176.870 0.035 0.000 0.967 87 L CA -0.901 53.903 54.840 -0.060 0.000 0.851 87 L CB 1.816 43.673 42.059 -0.336 0.000 1.242 87 L HN 0.875 nan 8.230 nan 0.000 0.404 88 A N 2.068 124.877 122.820 -0.019 0.000 2.072 88 A HA 0.267 4.584 4.320 -0.004 0.000 0.216 88 A C 0.829 178.297 177.584 -0.193 0.000 1.156 88 A CA 1.117 53.144 52.037 -0.017 0.000 0.701 88 A CB 0.047 19.032 19.000 -0.024 0.000 0.816 88 A HN 0.738 nan 8.150 nan 0.000 0.458 89 S N -3.089 112.268 115.700 -0.572 0.000 2.683 89 S HA 0.292 4.760 4.470 -0.004 0.000 0.270 89 S C 0.280 174.191 174.600 -1.149 0.000 1.168 89 S CA 0.135 57.657 58.200 -1.130 0.000 0.824 89 S CB 0.755 63.683 63.200 -0.454 0.000 1.157 89 S HN 0.164 nan 8.310 nan 0.000 0.484 90 Q N -0.038 119.265 119.800 -0.828 0.000 2.172 90 Q HA 0.043 4.380 4.340 -0.004 0.000 0.200 90 Q C 2.051 178.018 176.000 -0.054 0.000 0.964 90 Q CA 1.477 57.143 55.803 -0.229 0.000 0.855 90 Q CB -0.563 28.180 28.738 0.009 0.000 0.918 90 Q HN 0.843 nan 8.270 nan 0.000 0.444 91 A N 0.784 123.525 122.820 -0.131 0.000 1.930 91 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 91 A C 1.775 179.317 177.584 -0.070 0.000 1.175 91 A CA 1.690 53.677 52.037 -0.084 0.000 0.627 91 A CB -0.628 18.321 19.000 -0.085 0.000 0.815 91 A HN 0.475 nan 8.150 nan 0.000 0.443 92 D N 0.023 120.360 120.400 -0.105 0.000 2.117 92 D HA -0.060 4.578 4.640 -0.004 0.000 0.197 92 D C 2.107 178.416 176.300 0.015 0.000 0.987 92 D CA 1.478 55.447 54.000 -0.051 0.000 0.829 92 D CB -0.235 40.514 40.800 -0.086 0.000 0.961 92 D HN 0.330 nan 8.370 nan 0.000 0.460 93 A N 0.623 123.461 122.820 0.031 0.000 1.908 93 A HA -0.209 4.108 4.320 -0.004 0.000 0.218 93 A C 2.159 179.895 177.584 0.252 0.000 1.181 93 A CA 1.934 54.077 52.037 0.177 0.000 0.627 93 A CB -0.579 18.581 19.000 0.266 0.000 0.818 93 A HN 0.270 nan 8.150 nan 0.000 0.445 94 K N -0.134 120.324 120.400 0.096 0.000 2.057 94 K HA -0.148 4.170 4.320 -0.004 0.000 0.206 94 K C 1.787 178.368 176.600 -0.032 0.000 1.050 94 K CA 1.608 57.766 56.287 -0.216 0.000 0.935 94 K CB -0.328 31.881 32.500 -0.485 0.000 0.715 94 K HN 0.670 nan 8.250 nan 0.000 0.439 95 N N -0.087 118.620 118.700 0.011 0.000 2.120 95 N HA -0.152 4.586 4.740 -0.004 0.000 0.188 95 N C 1.739 177.332 175.510 0.139 0.000 1.024 95 N CA 1.217 54.305 53.050 0.063 0.000 0.852 95 N CB 0.048 38.561 38.487 0.044 0.000 1.003 95 N HN -0.032 nan 8.380 nan 0.000 0.424 96 V N 1.411 121.405 119.914 0.134 0.000 2.358 96 V HA -0.184 3.934 4.120 -0.004 0.000 0.246 96 V C 2.377 178.605 176.094 0.223 0.000 1.047 96 V CA 1.778 64.170 62.300 0.153 0.000 1.035 96 V CB -0.803 31.049 31.823 0.048 0.000 0.658 96 V HN 0.330 nan 8.190 nan 0.000 0.452 97 A N 0.070 123.026 122.820 0.227 0.000 1.877 97 A HA -0.250 4.067 4.320 -0.004 0.000 0.216 97 A C 2.000 179.764 177.584 0.300 0.000 1.186 97 A CA 2.030 54.242 52.037 0.293 0.000 0.620 97 A CB -0.600 18.628 19.000 0.380 0.000 0.822 97 A HN 0.550 nan 8.150 nan 0.000 0.443 98 D N -1.704 118.862 120.400 0.277 0.000 2.178 98 D HA -0.142 4.495 4.640 -0.004 0.000 0.202 98 D C 1.660 178.096 176.300 0.227 0.000 0.974 98 D CA 1.550 55.712 54.000 0.270 0.000 0.841 98 D CB -0.435 40.495 40.800 0.217 0.000 0.953 98 D HN 0.657 nan 8.370 nan 0.000 0.478 99 Y N 1.803 122.180 120.300 0.130 0.000 2.114 99 Y HA -0.156 4.391 4.550 -0.004 0.000 0.284 99 Y C 2.187 178.168 175.900 0.135 0.000 1.143 99 Y CA 1.311 59.477 58.100 0.110 0.000 1.135 99 Y CB -0.549 37.972 38.460 0.101 0.000 0.980 99 Y HN -0.132 nan 8.280 nan 0.000 0.499 100 L N -0.575 120.668 121.223 0.033 0.000 2.083 100 L HA -0.258 4.079 4.340 -0.004 0.000 0.209 100 L C 2.625 179.496 176.870 0.000 0.000 1.083 100 L CA 1.590 56.448 54.840 0.031 0.000 0.752 100 L CB -0.865 41.280 42.059 0.143 0.000 0.899 100 L HN 0.578 nan 8.230 nan 0.000 0.433 101 W N 1.590 122.750 121.300 -0.234 0.000 2.355 101 W HA -0.198 4.460 4.660 -0.004 0.000 0.309 101 W C 2.047 178.387 176.519 -0.299 0.000 1.206 101 W CA 1.465 58.569 57.345 -0.402 0.000 1.284 101 W CB -0.170 28.746 29.460 -0.907 0.000 1.145 101 W HN 0.249 nan 8.180 nan 0.000 0.502 102 N N 0.375 118.898 118.700 -0.295 0.000 2.409 102 N HA -0.121 4.616 4.740 -0.004 0.000 0.179 102 N C 1.109 176.366 175.510 -0.423 0.000 1.032 102 N CA 0.993 53.825 53.050 -0.364 0.000 0.898 102 N CB -0.488 37.919 38.487 -0.133 0.000 0.971 102 N HN 0.377 nan 8.380 nan 0.000 0.441 103 N N -0.756 117.631 118.700 -0.521 0.000 2.368 103 N HA 0.119 4.856 4.740 -0.004 0.000 0.178 103 N C 0.325 175.301 175.510 -0.891 0.000 1.076 103 N CA 0.377 52.992 53.050 -0.724 0.000 0.889 103 N CB 0.368 38.238 38.487 -1.028 0.000 1.040 103 N HN 0.141 nan 8.380 nan 0.000 0.463 104 F N -0.060 119.693 119.950 -0.330 0.000 2.834 104 F HA 0.373 4.897 4.527 -0.005 0.000 0.332 104 F C 1.145 176.810 175.800 -0.225 0.000 1.056 104 F CA -0.114 57.756 58.000 -0.217 0.000 1.178 104 F CB 0.610 39.525 39.000 -0.142 0.000 1.037 104 F HN -0.204 nan 8.300 nan 0.000 0.580 105 L N -1.487 119.611 121.223 -0.207 0.000 2.760 105 L HA 0.531 4.868 4.340 -0.004 0.000 0.213 105 L C 1.920 178.361 176.870 -0.716 0.000 2.003 105 L CA -0.040 54.596 54.840 -0.340 0.000 2.737 105 L CB -0.626 41.314 42.059 -0.198 0.000 2.794 105 L HN -0.124 nan 8.230 nan 0.000 0.633 106 G N -0.610 107.394 108.800 -1.328 0.000 2.848 106 G HA2 0.202 4.160 3.960 -0.004 0.000 0.208 106 G HA3 0.202 4.160 3.960 -0.004 0.000 0.208 106 G C 0.473 174.562 174.900 -1.352 0.000 1.152 106 G CA 0.453 44.800 45.100 -1.255 0.000 0.789 106 G HN 0.567 nan 8.290 nan 0.000 0.531 107 G N -0.246 107.486 108.800 -1.780 0.000 2.494 107 G HA2 0.514 4.471 3.960 -0.004 0.000 0.270 107 G HA3 0.514 4.471 3.960 -0.004 0.000 0.270 107 G C -0.408 174.215 174.900 -0.461 0.000 1.423 107 G CA -0.490 44.010 45.100 -1.001 0.000 1.055 107 G HN 0.088 nan 8.290 nan 0.000 0.536 108 K N -0.683 119.565 120.400 -0.254 0.000 2.422 108 K HA 0.695 5.013 4.320 -0.004 0.000 0.251 108 K C -1.121 175.393 176.600 -0.144 0.000 0.933 108 K CA -0.587 55.596 56.287 -0.174 0.000 0.798 108 K CB 1.749 34.194 32.500 -0.092 0.000 1.238 108 K HN 0.527 nan 8.250 nan 0.000 0.428 109 S N 0.063 115.675 115.700 -0.147 0.000 2.542 109 S HA 0.255 4.722 4.470 -0.004 0.000 0.276 109 S C -0.119 174.420 174.600 -0.101 0.000 1.148 109 S CA -0.470 57.658 58.200 -0.120 0.000 0.886 109 S CB 1.231 64.327 63.200 -0.174 0.000 1.109 109 S HN 0.399 nan 8.310 nan 0.000 0.458 110 S N 1.894 117.556 115.700 -0.064 0.000 2.603 110 S HA 0.117 4.584 4.470 -0.004 0.000 0.220 110 S C 0.578 175.147 174.600 -0.052 0.000 0.967 110 S CA 0.586 58.756 58.200 -0.051 0.000 0.920 110 S CB -0.041 63.143 63.200 -0.028 0.000 0.773 110 S HN 0.952 nan 8.310 nan 0.000 0.529 111 S N 0.958 116.618 115.700 -0.066 0.000 2.472 111 S HA 0.361 4.828 4.470 -0.004 0.000 0.191 111 S C -0.471 174.060 174.600 -0.115 0.000 1.244 111 S CA -0.833 57.331 58.200 -0.060 0.000 1.227 111 S CB 0.116 63.308 63.200 -0.013 0.000 1.381 111 S HN 0.162 nan 8.310 nan 0.000 0.394 112 R N 1.861 122.249 120.500 -0.186 0.000 2.404 112 R HA 0.209 4.546 4.340 -0.004 0.000 0.315 112 R C -1.828 174.311 176.300 -0.268 0.000 1.032 112 R CA -1.489 54.411 56.100 -0.332 0.000 0.992 112 R CB -0.067 30.030 30.300 -0.339 0.000 0.959 112 R HN 0.239 nan 8.270 nan 0.000 0.428 113 P HA -0.213 nan 4.420 nan 0.000 0.216 113 P C 0.444 177.738 177.300 -0.010 0.000 1.154 113 P CA 1.486 64.541 63.100 -0.074 0.000 0.865 113 P CB 0.227 31.978 31.700 0.084 0.000 0.789 114 L N -3.290 117.901 121.223 -0.052 0.000 2.769 114 L HA 0.421 4.759 4.340 -0.004 0.000 0.240 114 L C 1.061 177.915 176.870 -0.027 0.000 1.163 114 L CA -0.106 54.759 54.840 0.042 0.000 0.962 114 L CB -0.301 41.864 42.059 0.177 0.000 1.258 114 L HN 0.105 nan 8.230 nan 0.000 0.513 115 G N 0.207 108.952 108.800 -0.092 0.000 2.483 115 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.521 115 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.521 115 G C -0.375 174.451 174.900 -0.122 0.000 1.278 115 G CA -0.329 44.717 45.100 -0.089 0.000 0.965 115 G HN 0.064 nan 8.290 nan 0.000 0.504 116 D N 0.774 121.113 120.400 -0.101 0.000 2.363 116 D HA 0.320 4.957 4.640 -0.004 0.000 0.220 116 D C 1.711 177.947 176.300 -0.105 0.000 0.994 116 D CA 1.125 55.058 54.000 -0.112 0.000 0.890 116 D CB -0.081 40.665 40.800 -0.090 0.000 0.906 116 D HN 0.920 nan 8.370 nan 0.000 0.530 117 A N 0.666 123.436 122.820 -0.084 0.000 2.498 117 A HA 0.226 4.544 4.320 -0.004 0.000 0.239 117 A C 0.303 177.844 177.584 -0.072 0.000 1.068 117 A CA -0.131 51.865 52.037 -0.068 0.000 0.766 117 A CB 0.630 19.599 19.000 -0.051 0.000 1.003 117 A HN -0.018 nan 8.150 nan 0.000 0.497 118 V N 4.481 124.356 119.914 -0.066 0.000 2.318 118 V HA 0.184 4.301 4.120 -0.004 0.000 0.271 118 V C 0.013 176.099 176.094 -0.013 0.000 1.030 118 V CA -0.450 61.810 62.300 -0.067 0.000 0.844 118 V CB 0.373 32.144 31.823 -0.087 0.000 1.015 118 V HN 0.720 nan 8.190 nan 0.000 0.460 119 L N 3.970 125.208 121.223 0.025 0.000 2.483 119 L HA 0.131 4.469 4.340 -0.004 0.000 0.275 119 L C 1.608 178.521 176.870 0.071 0.000 1.220 119 L CA 0.749 55.620 54.840 0.052 0.000 0.833 119 L CB 0.124 42.237 42.059 0.091 0.000 1.102 119 L HN 0.572 nan 8.230 nan 0.000 0.490 120 D N 0.573 121.015 120.400 0.069 0.000 2.234 120 D HA 0.087 4.724 4.640 -0.004 0.000 0.205 120 D C 0.739 177.179 176.300 0.232 0.000 0.962 120 D CA 1.216 55.281 54.000 0.108 0.000 0.855 120 D CB 0.629 41.413 40.800 -0.026 0.000 0.951 120 D HN 0.690 nan 8.370 nan 0.000 0.500 121 G N -0.311 108.610 108.800 0.202 0.000 2.490 121 G HA2 0.422 4.380 3.960 -0.004 0.000 0.308 121 G HA3 0.422 4.380 3.960 -0.004 0.000 0.308 121 G C -1.801 173.217 174.900 0.197 0.000 1.286 121 G CA -0.609 44.643 45.100 0.253 0.000 0.825 121 G HN -0.073 nan 8.290 nan 0.000 0.479 122 I N 0.959 121.668 120.570 0.232 0.000 2.509 122 I HA 0.418 4.586 4.170 -0.004 0.000 0.293 122 I C -1.300 175.035 176.117 0.363 0.000 1.020 122 I CA -0.614 60.816 61.300 0.217 0.000 1.088 122 I CB 1.632 39.753 38.000 0.202 0.000 1.267 122 I HN 0.594 nan 8.210 nan 0.000 0.430 123 D N 4.917 125.509 120.400 0.320 0.000 2.217 123 D HA 0.449 5.087 4.640 -0.004 0.000 0.243 123 D C -1.195 175.371 176.300 0.443 0.000 1.054 123 D CA -0.180 54.103 54.000 0.472 0.000 0.838 123 D CB 0.923 41.984 40.800 0.435 0.000 1.162 123 D HN 0.077 nan 8.370 nan 0.000 0.472 124 F N 2.700 122.794 119.950 0.239 0.000 2.335 124 F HA 0.465 4.989 4.527 -0.005 0.000 0.365 124 F C 0.737 176.536 175.800 -0.001 0.000 1.122 124 F CA -0.966 57.090 58.000 0.094 0.000 1.151 124 F CB 1.332 40.408 39.000 0.126 0.000 1.282 124 F HN 0.448 nan 8.300 nan 0.000 0.513 125 A N 4.974 127.802 122.820 0.013 0.000 3.213 125 A HA 0.457 4.774 4.320 -0.004 0.000 0.308 125 A C -0.192 177.151 177.584 -0.402 0.000 1.177 125 A CA -0.364 51.614 52.037 -0.098 0.000 1.010 125 A CB -0.686 18.331 19.000 0.028 0.000 1.092 125 A HN 0.405 nan 8.150 nan 0.000 0.583 126 I N 1.204 121.508 120.570 -0.444 0.000 2.347 126 I HA 0.219 4.386 4.170 -0.004 0.000 0.294 126 I C 1.203 177.002 176.117 -0.529 0.000 1.090 126 I CA 0.152 61.093 61.300 -0.598 0.000 1.314 126 I CB 0.251 37.700 38.000 -0.918 0.000 1.423 126 I HN 0.429 nan 8.210 nan 0.000 0.503 127 A N 7.115 129.605 122.820 -0.549 0.000 2.288 127 A HA 0.168 4.486 4.320 -0.004 0.000 0.216 127 A C 0.600 177.721 177.584 -0.772 0.000 1.199 127 A CA 0.419 52.130 52.037 -0.543 0.000 0.891 127 A CB 0.078 18.880 19.000 -0.330 0.000 0.923 127 A HN 0.840 nan 8.150 nan 0.000 0.500 128 H N -5.101 113.493 119.070 -0.792 0.000 2.932 128 H HA 0.517 5.071 4.556 -0.004 0.000 0.307 128 H C 0.454 175.533 175.328 -0.416 0.000 1.391 128 H CA -0.461 55.150 56.048 -0.728 0.000 1.130 128 H CB 0.403 29.954 29.762 -0.351 0.000 1.836 128 H HN 1.063 nan 8.280 nan 0.000 0.522 129 G N 0.579 109.483 108.800 0.173 0.000 2.754 129 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.241 129 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.241 129 G C -0.206 174.947 174.900 0.422 0.000 1.281 129 G CA 0.171 45.400 45.100 0.216 0.000 0.971 129 G HN 1.022 nan 8.290 nan 0.000 0.569 130 S N 0.918 116.893 115.700 0.457 0.000 2.548 130 S HA 0.499 4.966 4.470 -0.004 0.000 0.277 130 S C 1.691 176.719 174.600 0.713 0.000 1.315 130 S CA 1.165 59.631 58.200 0.444 0.000 1.050 130 S CB 0.928 64.292 63.200 0.274 0.000 0.918 130 S HN 1.789 nan 8.310 nan 0.000 0.497 131 T N 3.245 117.995 114.554 0.326 0.000 3.040 131 T HA 0.350 4.698 4.350 -0.004 0.000 0.250 131 T C 0.511 175.294 174.700 0.138 0.000 1.058 131 T CA -0.102 62.114 62.100 0.195 0.000 0.988 131 T CB -0.265 68.499 68.868 -0.174 0.000 0.993 131 T HN 0.453 nan 8.240 nan 0.000 0.519 132 L N -0.022 121.140 121.223 -0.102 0.000 2.331 132 L HA 0.463 4.800 4.340 -0.004 0.000 0.268 132 L C 0.188 176.703 176.870 -0.592 0.000 1.015 132 L CA -1.482 53.067 54.840 -0.486 0.000 0.807 132 L CB 0.886 42.327 42.059 -1.029 0.000 1.293 132 L HN 0.103 nan 8.230 nan 0.000 0.451 133 Y N -2.268 117.962 120.300 -0.116 0.000 4.929 133 Y HA -0.277 4.270 4.550 -0.004 0.000 0.253 133 Y C 1.141 176.974 175.900 -0.112 0.000 0.946 133 Y CA 0.853 58.862 58.100 -0.151 0.000 1.905 133 Y CB -2.513 35.816 38.460 -0.218 0.000 1.400 133 Y HN 0.568 nan 8.280 nan 0.000 0.531 134 W N 1.838 123.310 121.300 0.286 0.000 2.467 134 W HA -0.088 4.569 4.660 -0.004 0.000 0.275 134 W C 2.204 178.913 176.519 0.317 0.000 1.239 134 W CA 1.071 58.641 57.345 0.375 0.000 1.266 134 W CB -0.152 29.538 29.460 0.384 0.000 1.112 134 W HN 0.357 nan 8.180 nan 0.000 0.576 135 D N -0.375 120.231 120.400 0.343 0.000 2.194 135 D HA -0.169 4.468 4.640 -0.004 0.000 0.204 135 D C 1.231 177.576 176.300 0.075 0.000 0.964 135 D CA 1.230 55.345 54.000 0.192 0.000 0.846 135 D CB -0.875 39.987 40.800 0.103 0.000 0.962 135 D HN 0.142 nan 8.370 nan 0.000 0.490 136 D N 0.546 120.969 120.400 0.038 0.000 2.117 136 D HA -0.104 4.534 4.640 -0.004 0.000 0.198 136 D C 2.261 178.398 176.300 -0.271 0.000 0.982 136 D CA 0.434 54.298 54.000 -0.227 0.000 0.828 136 D CB -0.115 40.639 40.800 -0.078 0.000 0.967 136 D HN 0.154 nan 8.370 nan 0.000 0.464 137 L N 1.391 122.705 121.223 0.152 0.000 2.042 137 L HA -0.135 4.202 4.340 -0.004 0.000 0.210 137 L C 2.223 179.301 176.870 0.347 0.000 1.076 137 L CA 1.809 56.860 54.840 0.352 0.000 0.749 137 L CB -0.805 41.558 42.059 0.507 0.000 0.893 137 L HN -0.057 nan 8.230 nan 0.000 0.432 138 A N -0.505 122.507 122.820 0.320 0.000 1.877 138 A HA -0.230 4.087 4.320 -0.004 0.000 0.216 138 A C 2.452 180.026 177.584 -0.016 0.000 1.186 138 A CA 1.864 53.962 52.037 0.102 0.000 0.620 138 A CB -0.573 18.397 19.000 -0.050 0.000 0.822 138 A HN 0.499 nan 8.150 nan 0.000 0.443 139 R N -1.806 118.637 120.500 -0.095 0.000 2.081 139 R HA -0.156 4.182 4.340 -0.004 0.000 0.235 139 R C 2.045 178.302 176.300 -0.072 0.000 1.131 139 R CA 1.814 57.821 56.100 -0.156 0.000 0.960 139 R CB -0.493 29.637 30.300 -0.283 0.000 0.856 139 R HN 0.663 nan 8.270 nan 0.000 0.436 140 Y N 0.773 121.100 120.300 0.045 0.000 2.200 140 Y HA -0.121 4.426 4.550 -0.005 0.000 0.290 140 Y C 2.203 178.144 175.900 0.068 0.000 1.137 140 Y CA 0.690 58.797 58.100 0.013 0.000 1.163 140 Y CB -0.640 37.861 38.460 0.067 0.000 0.988 140 Y HN -0.001 nan 8.280 nan 0.000 0.518 141 L N -1.332 120.082 121.223 0.319 0.000 2.056 141 L HA -0.213 4.124 4.340 -0.004 0.000 0.207 141 L C 2.669 179.664 176.870 0.209 0.000 1.078 141 L CA 1.640 56.682 54.840 0.337 0.000 0.749 141 L CB -0.685 41.553 42.059 0.298 0.000 0.901 141 L HN 0.159 nan 8.230 nan 0.000 0.433 142 S N -0.221 115.521 115.700 0.069 0.000 2.382 142 S HA -0.167 4.300 4.470 -0.004 0.000 0.228 142 S C 2.102 176.685 174.600 -0.028 0.000 1.027 142 S CA 1.153 59.344 58.200 -0.016 0.000 0.991 142 S CB -0.096 63.050 63.200 -0.091 0.000 0.823 142 S HN 0.436 nan 8.310 nan 0.000 0.469 143 A N -0.330 122.454 122.820 -0.060 0.000 2.070 143 A HA -0.032 4.285 4.320 -0.004 0.000 0.220 143 A C 1.772 179.206 177.584 -0.250 0.000 1.159 143 A CA 1.288 53.231 52.037 -0.157 0.000 0.656 143 A CB -0.881 18.002 19.000 -0.195 0.000 0.800 143 A HN 0.682 nan 8.150 nan 0.000 0.453 144 Y N 0.429 120.612 120.300 -0.195 0.000 2.439 144 Y HA -0.076 4.471 4.550 -0.004 0.000 0.292 144 Y C 2.738 178.502 175.900 -0.226 0.000 1.130 144 Y CA 1.045 58.901 58.100 -0.408 0.000 1.254 144 Y CB -0.216 37.890 38.460 -0.591 0.000 1.000 144 Y HN 0.300 nan 8.280 nan 0.000 0.554 145 S N -0.312 115.419 115.700 0.052 0.000 2.419 145 S HA -0.157 4.310 4.470 -0.004 0.000 0.233 145 S C 1.795 176.413 174.600 0.031 0.000 1.016 145 S CA 0.932 59.172 58.200 0.067 0.000 0.974 145 S CB -0.169 63.041 63.200 0.017 0.000 0.786 145 S HN 0.440 nan 8.310 nan 0.000 0.492 146 K N 1.094 121.480 120.400 -0.023 0.000 2.442 146 K HA -0.013 4.304 4.320 -0.004 0.000 0.198 146 K C 1.769 178.367 176.600 -0.004 0.000 1.042 146 K CA 0.609 56.880 56.287 -0.027 0.000 0.958 146 K CB -0.082 32.380 32.500 -0.063 0.000 0.766 146 K HN 0.454 nan 8.250 nan 0.000 0.474 147 Q N -0.842 118.968 119.800 0.017 0.000 2.472 147 Q HA -0.015 4.323 4.340 -0.004 0.000 0.208 147 Q C 1.112 177.181 176.000 0.115 0.000 0.958 147 Q CA 0.698 56.542 55.803 0.068 0.000 0.932 147 Q CB 0.632 29.435 28.738 0.108 0.000 1.007 147 Q HN 0.552 nan 8.270 nan 0.000 0.508 148 G N 0.903 109.768 108.800 0.108 0.000 3.898 148 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.196 148 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.196 148 G C -0.166 174.803 174.900 0.115 0.000 1.322 148 G CA -0.582 44.581 45.100 0.105 0.000 0.942 148 G HN 0.112 nan 8.290 nan 0.000 0.400 149 K N 1.664 122.164 120.400 0.166 0.000 2.235 149 K HA 0.527 4.845 4.320 -0.004 0.000 0.266 149 K C 0.007 176.714 176.600 0.179 0.000 0.980 149 K CA -0.694 55.691 56.287 0.164 0.000 0.849 149 K CB 1.252 33.853 32.500 0.169 0.000 1.098 149 K HN 0.195 nan 8.250 nan 0.000 0.445 150 K N 3.337 123.820 120.400 0.138 0.000 2.447 150 K HA 0.042 4.360 4.320 -0.004 0.000 0.281 150 K C -0.898 175.803 176.600 0.168 0.000 1.031 150 K CA -0.197 56.142 56.287 0.086 0.000 1.019 150 K CB 0.595 33.082 32.500 -0.022 0.000 0.918 150 K HN 0.297 nan 8.250 nan 0.000 0.476 151 V N 6.734 126.729 119.914 0.134 0.000 2.304 151 V HA 0.108 4.225 4.120 -0.004 0.000 0.269 151 V C -0.556 175.610 176.094 0.119 0.000 1.036 151 V CA -0.711 61.711 62.300 0.204 0.000 0.840 151 V CB -0.313 31.652 31.823 0.236 0.000 1.036 151 V HN 0.620 nan 8.190 nan 0.000 0.466 152 Y N 4.846 125.191 120.300 0.075 0.000 2.578 152 Y HA 0.286 4.834 4.550 -0.004 0.000 0.339 152 Y C 0.417 176.317 175.900 -0.001 0.000 1.231 152 Y CA 0.182 58.300 58.100 0.029 0.000 1.461 152 Y CB 0.471 39.003 38.460 0.121 0.000 1.323 152 Y HN 0.409 nan 8.280 nan 0.000 0.590 153 L N 3.591 124.798 121.223 -0.027 0.000 2.376 153 L HA 0.498 4.836 4.340 -0.004 0.000 0.275 153 L C -0.338 176.484 176.870 -0.079 0.000 0.987 153 L CA -0.661 54.063 54.840 -0.193 0.000 0.828 153 L CB 1.775 43.383 42.059 -0.751 0.000 1.249 153 L HN 0.710 nan 8.230 nan 0.000 0.409 154 T N 0.046 114.720 114.554 0.200 0.000 2.916 154 T HA 0.929 5.277 4.350 -0.004 0.000 0.292 154 T C -0.609 174.307 174.700 0.359 0.000 1.064 154 T CA -0.807 61.400 62.100 0.178 0.000 1.011 154 T CB 2.623 71.552 68.868 0.102 0.000 1.152 154 T HN 0.658 nan 8.240 nan 0.000 0.510 155 A N 0.298 123.102 122.820 -0.027 0.000 2.486 155 A HA 0.868 5.186 4.320 -0.004 0.000 0.300 155 A C -0.406 177.144 177.584 -0.057 0.000 1.048 155 A CA -0.736 51.294 52.037 -0.012 0.000 0.696 155 A CB 1.374 20.125 19.000 -0.414 0.000 1.278 155 A HN 1.688 nan 8.150 nan 0.000 0.405 156 A N 3.224 126.138 122.820 0.157 0.000 3.165 156 A HA 0.682 4.999 4.320 -0.004 0.000 0.331 156 A C -2.604 174.952 177.584 -0.046 0.000 1.034 156 A CA -1.372 50.795 52.037 0.217 0.000 0.906 156 A CB -0.143 19.123 19.000 0.444 0.000 1.054 156 A HN 0.532 nan 8.150 nan 0.000 0.484 157 P HA 0.147 nan 4.420 nan 0.000 0.274 157 P C -0.587 176.545 177.300 -0.280 0.000 1.237 157 P CA -0.081 62.895 63.100 -0.207 0.000 0.793 157 P CB 0.762 32.340 31.700 -0.204 0.000 0.977 158 Q N 0.550 120.253 119.800 -0.161 0.000 2.421 158 Q HA 0.035 4.372 4.340 -0.004 0.000 0.255 158 Q C 1.590 177.516 176.000 -0.123 0.000 1.013 158 Q CA 0.105 55.798 55.803 -0.184 0.000 0.895 158 Q CB 0.353 29.046 28.738 -0.074 0.000 1.271 158 Q HN 0.656 nan 8.270 nan 0.000 0.460 159 c N -0.880 117.597 118.600 -0.206 0.000 2.432 159 c HA 0.074 4.641 4.570 -0.004 0.000 0.282 159 c C -1.388 172.978 174.090 0.460 0.000 1.388 159 c CA -0.517 55.775 56.329 -0.061 0.000 1.777 159 c CB -1.623 40.741 42.510 -0.242 0.000 1.882 159 c HN 0.473 nan 8.230 nan 0.000 0.520 160 P HA 0.173 nan 4.420 nan 0.000 0.269 160 P C -0.502 176.951 177.300 0.255 0.000 1.252 160 P CA 0.562 63.810 63.100 0.248 0.000 0.780 160 P CB -0.146 31.630 31.700 0.126 0.000 0.829 161 F N 6.940 126.880 119.950 -0.017 0.000 2.394 161 F HA 0.513 5.037 4.527 -0.004 0.000 0.340 161 F C -1.697 173.951 175.800 -0.254 0.000 1.105 161 F CA -2.309 55.465 58.000 -0.378 0.000 1.124 161 F CB 0.600 39.042 39.000 -0.929 0.000 1.145 161 F HN 0.268 nan 8.300 nan 0.000 0.505 162 P HA 0.156 nan 4.420 nan 0.000 0.279 162 P C -1.351 175.660 177.300 -0.483 0.000 1.252 162 P CA -0.510 61.763 63.100 -1.378 0.000 0.811 162 P CB 0.986 31.902 31.700 -1.306 0.000 1.035 163 D N 1.086 121.337 120.400 -0.248 0.000 2.348 163 D HA -0.006 4.631 4.640 -0.004 0.000 0.253 163 D C 1.198 177.452 176.300 -0.078 0.000 1.161 163 D CA -0.110 53.891 54.000 0.001 0.000 0.876 163 D CB 0.930 41.831 40.800 0.168 0.000 1.160 163 D HN 0.354 nan 8.370 nan 0.000 0.459 164 R N 3.102 123.559 120.500 -0.073 0.000 2.159 164 R HA -0.211 4.126 4.340 -0.004 0.000 0.237 164 R C 0.740 176.838 176.300 -0.336 0.000 1.131 164 R CA 1.649 57.611 56.100 -0.229 0.000 0.982 164 R CB 0.068 30.190 30.300 -0.297 0.000 0.868 164 R HN 0.576 nan 8.270 nan 0.000 0.453 165 Y N -1.443 118.844 120.300 -0.021 0.000 2.558 165 Y HA 0.178 4.725 4.550 -0.004 0.000 0.273 165 Y C 1.478 177.371 175.900 -0.010 0.000 1.100 165 Y CA 0.168 58.273 58.100 0.008 0.000 1.276 165 Y CB 0.535 38.948 38.460 -0.078 0.000 1.196 165 Y HN -0.069 nan 8.280 nan 0.000 0.527 166 L N -0.989 120.279 121.223 0.075 0.000 2.693 166 L HA 0.311 4.648 4.340 -0.004 0.000 0.235 166 L C 2.187 179.021 176.870 -0.061 0.000 1.127 166 L CA 0.341 55.171 54.840 -0.016 0.000 0.914 166 L CB -0.074 41.922 42.059 -0.104 0.000 1.193 166 L HN 0.239 nan 8.230 nan 0.000 0.502 167 G N 0.510 109.274 108.800 -0.060 0.000 2.446 167 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.217 167 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.217 167 G C 1.500 176.344 174.900 -0.093 0.000 1.168 167 G CA 1.580 46.603 45.100 -0.127 0.000 0.771 167 G HN 0.246 nan 8.290 nan 0.000 0.551 168 T N 1.609 116.135 114.554 -0.047 0.000 2.777 168 T HA 0.074 4.421 4.350 -0.004 0.000 0.266 168 T C 2.804 177.513 174.700 0.015 0.000 1.040 168 T CA 1.430 63.520 62.100 -0.017 0.000 1.141 168 T CB -0.353 68.517 68.868 0.004 0.000 0.868 168 T HN 0.376 nan 8.240 nan 0.000 0.444 169 A N 1.248 124.094 122.820 0.042 0.000 1.933 169 A HA 0.047 4.365 4.320 -0.004 0.000 0.218 169 A C 2.252 179.837 177.584 0.001 0.000 1.175 169 A CA 1.116 53.203 52.037 0.082 0.000 0.628 169 A CB -0.784 18.282 19.000 0.109 0.000 0.814 169 A HN 0.481 nan 8.150 nan 0.000 0.444 170 L N -0.673 120.428 121.223 -0.204 0.000 2.217 170 L HA -0.119 4.218 4.340 -0.004 0.000 0.211 170 L C 2.029 178.886 176.870 -0.022 0.000 1.107 170 L CA 0.989 55.692 54.840 -0.228 0.000 0.783 170 L CB -0.534 41.398 42.059 -0.213 0.000 0.919 170 L HN 0.489 nan 8.230 nan 0.000 0.442 171 N N -0.652 118.040 118.700 -0.012 0.000 2.453 171 N HA -0.147 4.591 4.740 -0.004 0.000 0.183 171 N C 1.728 177.252 175.510 0.023 0.000 1.041 171 N CA 1.324 54.377 53.050 0.006 0.000 0.900 171 N CB 0.107 38.586 38.487 -0.014 0.000 0.961 171 N HN 0.426 nan 8.380 nan 0.000 0.443 172 T N -2.646 111.937 114.554 0.048 0.000 2.962 172 T HA 0.045 4.393 4.350 -0.004 0.000 0.270 172 T C 1.643 176.365 174.700 0.037 0.000 1.088 172 T CA 0.932 63.056 62.100 0.040 0.000 1.127 172 T CB -0.176 68.722 68.868 0.051 0.000 0.883 172 T HN 0.258 nan 8.240 nan 0.000 0.493 173 G N 1.081 109.923 108.800 0.069 0.000 2.143 173 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.248 173 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.248 173 G C 0.587 175.502 174.900 0.025 0.000 0.991 173 G CA 0.416 45.545 45.100 0.048 0.000 0.689 173 G HN 0.582 nan 8.290 nan 0.000 0.522 174 L N -1.042 120.202 121.223 0.035 0.000 2.558 174 L HA 0.382 4.720 4.340 -0.004 0.000 0.225 174 L C 0.849 177.562 176.870 -0.261 0.000 1.128 174 L CA -0.173 54.591 54.840 -0.126 0.000 0.868 174 L CB -0.006 41.931 42.059 -0.204 0.000 1.006 174 L HN 0.171 nan 8.230 nan 0.000 0.454 175 F N 0.492 120.338 119.950 -0.174 0.000 2.410 175 F HA 0.085 4.610 4.527 -0.004 0.000 0.348 175 F C 1.451 177.105 175.800 -0.243 0.000 1.106 175 F CA -0.277 57.594 58.000 -0.214 0.000 1.163 175 F CB 0.640 39.507 39.000 -0.223 0.000 1.129 175 F HN -0.061 nan 8.300 nan 0.000 0.516 176 D N 1.734 121.989 120.400 -0.241 0.000 2.149 176 D HA -0.098 4.539 4.640 -0.004 0.000 0.206 176 D C -0.374 175.596 176.300 -0.551 0.000 0.967 176 D CA 1.587 55.289 54.000 -0.497 0.000 0.848 176 D CB 0.115 40.454 40.800 -0.768 0.000 0.998 176 D HN 0.284 nan 8.370 nan 0.000 0.474 177 Y N -0.062 120.155 120.300 -0.139 0.000 2.391 177 Y HA 0.446 4.994 4.550 -0.004 0.000 0.341 177 Y C -0.319 175.151 175.900 -0.717 0.000 0.965 177 Y CA -1.073 56.773 58.100 -0.423 0.000 1.067 177 Y CB 2.216 40.135 38.460 -0.902 0.000 1.199 177 Y HN -0.388 nan 8.280 nan 0.000 0.450 178 V N 2.664 122.370 119.914 -0.347 0.000 2.409 178 V HA 0.276 4.394 4.120 -0.004 0.000 0.290 178 V C -1.508 174.447 176.094 -0.232 0.000 1.017 178 V CA -1.161 60.884 62.300 -0.425 0.000 0.841 178 V CB 0.468 32.171 31.823 -0.201 0.000 1.003 178 V HN 0.738 nan 8.190 nan 0.000 0.426 179 W N 4.714 126.044 121.300 0.050 0.000 2.295 179 W HA 0.707 5.365 4.660 -0.004 0.000 0.333 179 W C -0.436 176.065 176.519 -0.030 0.000 0.990 179 W CA -1.279 56.134 57.345 0.113 0.000 1.453 179 W CB 0.055 29.564 29.460 0.083 0.000 1.263 179 W HN 0.260 nan 8.180 nan 0.000 0.380 180 V N 3.966 123.865 119.914 -0.025 0.000 2.637 180 V HA -0.006 4.112 4.120 -0.004 0.000 0.296 180 V C 0.643 176.491 176.094 -0.409 0.000 1.046 180 V CA -0.355 61.620 62.300 -0.541 0.000 1.066 180 V CB 0.597 31.702 31.823 -1.197 0.000 0.968 180 V HN 0.500 nan 8.190 nan 0.000 0.483 181 Q N 4.070 123.577 119.800 -0.488 0.000 2.389 181 Q HA 0.309 4.646 4.340 -0.004 0.000 0.244 181 Q C -0.882 174.801 176.000 -0.529 0.000 1.056 181 Q CA -0.051 55.496 55.803 -0.427 0.000 0.908 181 Q CB 0.380 28.700 28.738 -0.698 0.000 1.273 181 Q HN 0.685 nan 8.270 nan 0.000 0.471 182 F N 3.827 123.865 119.950 0.147 0.000 2.752 182 F HA 0.179 4.704 4.527 -0.005 0.000 0.332 182 F C -0.487 175.512 175.800 0.333 0.000 1.188 182 F CA -0.590 57.537 58.000 0.212 0.000 1.296 182 F CB -0.350 38.813 39.000 0.272 0.000 1.526 182 F HN 0.401 nan 8.300 nan 0.000 0.576 183 Y N -3.302 117.097 120.300 0.165 0.000 2.689 183 Y HA 0.386 4.933 4.550 -0.004 0.000 0.333 183 Y C 0.245 176.179 175.900 0.056 0.000 1.208 183 Y CA -2.687 55.488 58.100 0.126 0.000 1.055 183 Y CB 0.379 38.906 38.460 0.111 0.000 1.304 183 Y HN -0.005 nan 8.280 nan 0.000 0.455 184 N N 0.578 119.381 118.700 0.172 0.000 2.708 184 N HA -0.222 4.515 4.740 -0.004 0.000 0.251 184 N C -1.302 174.211 175.510 0.005 0.000 1.123 184 N CA 1.207 54.290 53.050 0.054 0.000 0.739 184 N CB -1.129 37.351 38.487 -0.012 0.000 1.113 184 N HN 0.790 nan 8.380 nan 0.000 0.561 185 N N -0.921 117.806 118.700 0.045 0.000 2.732 185 N HA 0.153 4.890 4.740 -0.004 0.000 0.247 185 N C -2.127 173.441 175.510 0.096 0.000 1.305 185 N CA -0.754 52.326 53.050 0.050 0.000 0.762 185 N CB 1.985 40.488 38.487 0.028 0.000 1.361 185 N HN -0.140 nan 8.380 nan 0.000 0.545 186 P HA -0.143 nan 4.420 nan 0.000 0.216 186 P C -1.104 176.252 177.300 0.092 0.000 1.154 186 P CA 1.476 64.624 63.100 0.080 0.000 0.865 186 P CB -0.417 31.316 31.700 0.054 0.000 0.789 187 P HA -0.083 nan 4.420 nan 0.000 0.222 187 P C 0.492 177.884 177.300 0.152 0.000 1.147 187 P CA 1.444 64.607 63.100 0.105 0.000 0.790 187 P CB -0.452 31.303 31.700 0.093 0.000 0.780 188 c N -2.085 116.635 118.600 0.201 0.000 3.365 188 c HA 0.441 5.008 4.570 -0.004 0.000 0.266 188 c C 0.786 175.108 174.090 0.387 0.000 1.631 188 c CA -0.772 55.740 56.329 0.306 0.000 1.789 188 c CB -1.382 41.359 42.510 0.386 0.000 3.088 188 c HN 0.242 nan 8.230 nan 0.000 0.547 189 Q N -0.225 119.747 119.800 0.286 0.000 2.333 189 Q HA 0.570 4.908 4.340 -0.004 0.000 0.266 189 Q C -0.957 175.194 176.000 0.251 0.000 1.053 189 Q CA -0.756 55.237 55.803 0.317 0.000 0.890 189 Q CB 1.190 30.099 28.738 0.286 0.000 1.337 189 Q HN 0.393 nan 8.270 nan 0.000 0.474 190 Y N 0.552 120.934 120.300 0.136 0.000 2.397 190 Y HA 0.333 4.881 4.550 -0.004 0.000 0.335 190 Y C -0.699 175.246 175.900 0.075 0.000 1.213 190 Y CA 0.377 58.522 58.100 0.075 0.000 1.391 190 Y CB 1.342 39.824 38.460 0.037 0.000 1.293 190 Y HN 0.669 nan 8.280 nan 0.000 0.557 191 S N 3.346 118.530 115.700 -0.861 0.000 2.547 191 S HA 0.398 4.866 4.470 -0.004 0.000 0.281 191 S C -1.225 172.779 174.600 -0.993 0.000 1.118 191 S CA -0.801 57.006 58.200 -0.654 0.000 0.947 191 S CB 0.727 63.765 63.200 -0.271 0.000 1.053 191 S HN 0.784 nan 8.310 nan 0.000 0.482 192 S N 3.002 118.357 115.700 -0.575 0.000 3.480 192 S HA 0.251 4.719 4.470 -0.004 0.000 0.411 192 S C 1.526 176.011 174.600 -0.191 0.000 1.164 192 S CA 1.162 59.192 58.200 -0.284 0.000 1.084 192 S CB -0.569 62.588 63.200 -0.072 0.000 0.759 192 S HN 1.691 nan 8.310 nan 0.000 0.515 193 G N 3.035 111.811 108.800 -0.039 0.000 2.234 193 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.260 193 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.260 193 G C -0.055 174.860 174.900 0.025 0.000 0.987 193 G CA 0.283 45.407 45.100 0.040 0.000 0.625 193 G HN 0.781 nan 8.290 nan 0.000 0.532 194 N N 0.268 118.913 118.700 -0.091 0.000 2.407 194 N HA 0.606 5.344 4.740 -0.004 0.000 0.277 194 N C 0.878 176.422 175.510 0.057 0.000 0.995 194 N CA -0.493 52.539 53.050 -0.030 0.000 0.903 194 N CB 0.885 39.330 38.487 -0.071 0.000 1.218 194 N HN 0.584 nan 8.380 nan 0.000 0.487 195 I N -0.263 120.394 120.570 0.144 0.000 4.081 195 I HA 0.369 4.536 4.170 -0.004 0.000 0.333 195 I C 0.425 176.602 176.117 0.101 0.000 1.413 195 I CA -0.410 61.003 61.300 0.188 0.000 1.110 195 I CB 0.121 38.206 38.000 0.141 0.000 1.082 195 I HN 0.227 nan 8.210 nan 0.000 0.402 196 N N 2.848 121.593 118.700 0.075 0.000 2.084 196 N HA -0.161 4.577 4.740 -0.004 0.000 0.190 196 N C 1.243 176.804 175.510 0.085 0.000 1.030 196 N CA 1.724 54.812 53.050 0.065 0.000 0.849 196 N CB -0.403 38.113 38.487 0.049 0.000 1.012 196 N HN 0.466 nan 8.380 nan 0.000 0.423 197 N N 1.279 120.036 118.700 0.095 0.000 2.120 197 N HA -0.040 4.697 4.740 -0.004 0.000 0.188 197 N C 1.811 177.426 175.510 0.176 0.000 1.024 197 N CA 0.362 53.488 53.050 0.126 0.000 0.852 197 N CB -0.215 38.344 38.487 0.119 0.000 1.003 197 N HN 0.291 nan 8.380 nan 0.000 0.424 198 I N 0.035 120.699 120.570 0.157 0.000 2.353 198 I HA -0.136 4.032 4.170 -0.004 0.000 0.248 198 I C 1.229 177.385 176.117 0.065 0.000 1.119 198 I CA 0.818 62.189 61.300 0.118 0.000 1.417 198 I CB 0.116 38.138 38.000 0.037 0.000 1.078 198 I HN 0.006 nan 8.210 nan 0.000 0.421 199 I N 1.180 121.792 120.570 0.071 0.000 2.252 199 I HA -0.260 3.907 4.170 -0.004 0.000 0.245 199 I C 2.247 178.476 176.117 0.186 0.000 1.102 199 I CA 1.433 62.790 61.300 0.095 0.000 1.385 199 I CB -1.969 36.060 38.000 0.048 0.000 1.064 199 I HN 0.366 nan 8.210 nan 0.000 0.414 200 N N 0.560 119.353 118.700 0.155 0.000 2.166 200 N HA -0.184 4.554 4.740 -0.004 0.000 0.186 200 N C 2.046 177.671 175.510 0.192 0.000 1.019 200 N CA 1.675 54.811 53.050 0.144 0.000 0.856 200 N CB -0.019 38.535 38.487 0.111 0.000 0.993 200 N HN 0.163 nan 8.380 nan 0.000 0.426 201 S N -0.780 115.096 115.700 0.295 0.000 2.371 201 S HA -0.109 4.359 4.470 -0.004 0.000 0.224 201 S C 1.644 176.601 174.600 0.595 0.000 1.029 201 S CA 0.943 59.423 58.200 0.466 0.000 0.978 201 S CB -0.684 62.935 63.200 0.699 0.000 0.833 201 S HN 0.605 nan 8.310 nan 0.000 0.466 202 W N 2.544 124.035 121.300 0.317 0.000 2.342 202 W HA -0.131 4.527 4.660 -0.005 0.000 0.297 202 W C 1.464 178.113 176.519 0.217 0.000 1.213 202 W CA 1.396 58.908 57.345 0.279 0.000 1.251 202 W CB -0.767 28.697 29.460 0.005 0.000 1.136 202 W HN 0.374 nan 8.180 nan 0.000 0.526 203 N N 0.609 119.437 118.700 0.213 0.000 2.244 203 N HA -0.142 4.595 4.740 -0.004 0.000 0.183 203 N C 1.819 177.264 175.510 -0.108 0.000 1.016 203 N CA 1.323 54.403 53.050 0.050 0.000 0.866 203 N CB -0.571 37.971 38.487 0.091 0.000 0.980 203 N HN 0.318 nan 8.380 nan 0.000 0.430 204 R N -0.682 119.735 120.500 -0.139 0.000 2.090 204 R HA -0.044 4.294 4.340 -0.004 0.000 0.228 204 R C 1.892 177.781 176.300 -0.686 0.000 1.110 204 R CA 0.970 56.804 56.100 -0.444 0.000 0.973 204 R CB -0.147 29.848 30.300 -0.508 0.000 0.869 204 R HN 0.303 nan 8.270 nan 0.000 0.440 205 W N 0.197 121.259 121.300 -0.398 0.000 2.436 205 W HA -0.092 4.566 4.660 -0.004 0.000 0.284 205 W C 2.256 178.549 176.519 -0.377 0.000 1.225 205 W CA 1.450 58.583 57.345 -0.354 0.000 1.271 205 W CB -0.155 29.207 29.460 -0.163 0.000 1.114 205 W HN 0.121 nan 8.180 nan 0.000 0.559 206 T N -3.883 110.512 114.554 -0.266 0.000 3.100 206 T HA -0.006 4.341 4.350 -0.004 0.000 0.253 206 T C 1.080 175.680 174.700 -0.166 0.000 1.118 206 T CA 1.124 63.056 62.100 -0.280 0.000 1.058 206 T CB -0.495 68.110 68.868 -0.439 0.000 0.953 206 T HN 0.059 nan 8.240 nan 0.000 0.515 207 T N -0.727 113.709 114.554 -0.196 0.000 3.393 207 T HA 0.619 4.966 4.350 -0.004 0.000 0.255 207 T C 0.679 175.263 174.700 -0.193 0.000 1.008 207 T CA 0.027 62.034 62.100 -0.155 0.000 1.053 207 T CB 0.136 68.924 68.868 -0.133 0.000 1.120 207 T HN 0.429 nan 8.240 nan 0.000 0.538 208 S N 1.250 116.841 115.700 -0.182 0.000 5.452 208 S HA 0.357 4.824 4.470 -0.004 0.000 0.133 208 S C 0.386 174.967 174.600 -0.031 0.000 1.088 208 S CA -0.259 57.850 58.200 -0.150 0.000 1.304 208 S CB -0.641 62.344 63.200 -0.358 0.000 2.087 208 S HN 0.708 nan 8.310 nan 0.000 0.718 209 I N 2.161 122.748 120.570 0.029 0.000 2.872 209 I HA 0.370 4.537 4.170 -0.004 0.000 0.291 209 I C -0.878 175.264 176.117 0.041 0.000 1.216 209 I CA -0.134 61.211 61.300 0.075 0.000 1.424 209 I CB 0.049 38.142 38.000 0.154 0.000 1.351 209 I HN 0.276 nan 8.210 nan 0.000 0.592 210 N N 5.238 123.959 118.700 0.036 0.000 2.485 210 N HA 0.614 5.351 4.740 -0.004 0.000 0.243 210 N C -0.678 174.852 175.510 0.032 0.000 0.987 210 N CA -0.221 52.844 53.050 0.025 0.000 0.940 210 N CB 1.682 40.177 38.487 0.015 0.000 1.122 210 N HN 0.848 nan 8.380 nan 0.000 0.509 211 A N 0.658 123.496 122.820 0.031 0.000 2.530 211 A HA 0.793 5.111 4.320 -0.004 0.000 0.288 211 A C 1.108 178.701 177.584 0.016 0.000 1.172 211 A CA -0.352 51.702 52.037 0.028 0.000 0.733 211 A CB 0.651 19.674 19.000 0.039 0.000 1.320 211 A HN 0.448 nan 8.150 nan 0.000 0.419 212 G N -0.067 108.723 108.800 -0.015 0.000 2.552 212 G HA2 0.177 4.135 3.960 -0.004 0.000 0.216 212 G HA3 0.177 4.135 3.960 -0.004 0.000 0.216 212 G C 0.387 175.348 174.900 0.101 0.000 1.240 212 G CA 0.978 46.082 45.100 0.007 0.000 0.796 212 G HN 0.570 nan 8.290 nan 0.000 0.568 213 K N -0.567 119.950 120.400 0.196 0.000 2.477 213 K HA 0.580 4.898 4.320 -0.004 0.000 0.255 213 K C -1.234 175.506 176.600 0.234 0.000 0.952 213 K CA -0.598 55.809 56.287 0.202 0.000 0.826 213 K CB 2.505 35.145 32.500 0.233 0.000 1.331 213 K HN 0.152 nan 8.250 nan 0.000 0.437 214 I N 2.176 122.807 120.570 0.102 0.000 2.404 214 I HA 0.407 4.574 4.170 -0.004 0.000 0.293 214 I C -0.652 175.630 176.117 0.274 0.000 0.992 214 I CA -0.807 60.598 61.300 0.175 0.000 1.149 214 I CB 0.823 38.784 38.000 -0.065 0.000 1.315 214 I HN 0.281 nan 8.210 nan 0.000 0.446 215 F N 5.150 125.291 119.950 0.319 0.000 2.523 215 F HA 0.470 4.995 4.527 -0.005 0.000 0.329 215 F C -0.160 176.057 175.800 0.694 0.000 1.061 215 F CA -1.039 57.246 58.000 0.476 0.000 0.967 215 F CB 1.396 40.681 39.000 0.476 0.000 1.218 215 F HN 0.190 nan 8.300 nan 0.000 0.480 216 L N 2.194 123.902 121.223 0.810 0.000 2.282 216 L HA 0.613 4.950 4.340 -0.004 0.000 0.287 216 L C 0.157 177.423 176.870 0.660 0.000 1.075 216 L CA 0.003 55.285 54.840 0.737 0.000 0.839 216 L CB -0.035 42.198 42.059 0.289 0.000 1.219 216 L HN 0.633 nan 8.230 nan 0.000 0.434 217 G N 6.304 115.547 108.800 0.738 0.000 2.355 217 G HA2 0.547 4.505 3.960 -0.004 0.000 0.276 217 G HA3 0.547 4.505 3.960 -0.004 0.000 0.276 217 G C -0.850 174.429 174.900 0.631 0.000 1.198 217 G CA -0.376 45.087 45.100 0.605 0.000 0.876 217 G HN 0.584 nan 8.290 nan 0.000 0.478 218 L N 2.660 124.114 121.223 0.385 0.000 2.409 218 L HA 0.441 4.779 4.340 -0.004 0.000 0.255 218 L C -2.548 174.182 176.870 -0.233 0.000 1.027 218 L CA -2.340 52.584 54.840 0.139 0.000 0.834 218 L CB 3.163 45.316 42.059 0.156 0.000 1.426 218 L HN 0.285 nan 8.230 nan 0.000 0.411 219 P HA 0.176 nan 4.420 nan 0.000 0.280 219 P C -0.200 176.947 177.300 -0.256 0.000 1.244 219 P CA -0.273 62.614 63.100 -0.356 0.000 0.784 219 P CB 1.321 32.858 31.700 -0.271 0.000 0.913 220 A N 2.583 125.289 122.820 -0.190 0.000 2.168 220 A HA 0.398 4.715 4.320 -0.004 0.000 0.215 220 A C 0.876 178.317 177.584 -0.239 0.000 1.152 220 A CA 1.480 53.358 52.037 -0.266 0.000 0.716 220 A CB -0.568 18.432 19.000 0.000 0.000 0.794 220 A HN 0.628 nan 8.150 nan 0.000 0.465 221 A N -2.261 120.427 122.820 -0.221 0.000 2.601 221 A HA 0.615 4.932 4.320 -0.004 0.000 0.291 221 A C -2.562 174.629 177.584 -0.655 0.000 1.075 221 A CA -0.795 50.972 52.037 -0.449 0.000 0.671 221 A CB -0.089 18.785 19.000 -0.209 0.000 1.277 221 A HN -0.102 nan 8.150 nan 0.000 0.417 222 P HA -0.098 nan 4.420 nan 0.000 0.218 222 P C 0.657 177.769 177.300 -0.314 0.000 1.148 222 P CA 1.582 64.343 63.100 -0.565 0.000 0.822 222 P CB 0.303 31.722 31.700 -0.468 0.000 0.784 223 E N -0.812 119.184 120.200 -0.340 0.000 2.371 223 E HA 0.047 4.395 4.350 -0.004 0.000 0.194 223 E C 1.965 178.180 176.600 -0.642 0.000 1.012 223 E CA 0.670 56.873 56.400 -0.328 0.000 0.860 223 E CB -0.946 28.665 29.700 -0.148 0.000 0.811 223 E HN 0.142 nan 8.360 nan 0.000 0.502 224 A N 0.294 122.641 122.820 -0.788 0.000 2.067 224 A HA 0.348 4.666 4.320 -0.004 0.000 0.219 224 A C 1.119 178.576 177.584 -0.213 0.000 1.158 224 A CA 1.186 52.781 52.037 -0.737 0.000 0.661 224 A CB 0.003 18.784 19.000 -0.365 0.000 0.801 224 A HN 0.220 nan 8.150 nan 0.000 0.452 225 A N -3.160 119.561 122.820 -0.165 0.000 2.602 225 A HA 0.572 4.889 4.320 -0.004 0.000 0.290 225 A C 0.986 178.568 177.584 -0.003 0.000 1.114 225 A CA 0.102 52.123 52.037 -0.027 0.000 0.683 225 A CB -0.020 19.007 19.000 0.045 0.000 1.281 225 A HN 0.622 nan 8.150 nan 0.000 0.416 226 G N -0.213 108.611 108.800 0.039 0.000 2.448 226 G HA2 0.357 4.314 3.960 -0.004 0.000 0.218 226 G HA3 0.357 4.314 3.960 -0.004 0.000 0.218 226 G C 0.561 175.496 174.900 0.058 0.000 1.135 226 G CA 1.520 46.641 45.100 0.035 0.000 0.784 226 G HN 2.042 nan 8.290 nan 0.000 0.543 227 S N -3.932 111.829 115.700 0.101 0.000 2.597 227 S HA 0.523 4.991 4.470 -0.004 0.000 0.274 227 S C 0.179 174.899 174.600 0.201 0.000 1.132 227 S CA 0.287 58.564 58.200 0.129 0.000 0.835 227 S CB 1.323 64.583 63.200 0.101 0.000 1.092 227 S HN 1.617 nan 8.310 nan 0.000 0.457 228 G N -0.025 108.908 108.800 0.223 0.000 2.192 228 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.193 228 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.193 228 G C -0.211 174.862 174.900 0.289 0.000 0.999 228 G CA -0.134 45.138 45.100 0.288 0.000 0.659 228 G HN 1.542 nan 8.290 nan 0.000 0.503 229 Y N 1.728 122.105 120.300 0.127 0.000 2.712 229 Y HA 0.410 4.958 4.550 -0.005 0.000 0.333 229 Y C 0.241 176.246 175.900 0.175 0.000 1.225 229 Y CA 0.272 58.412 58.100 0.066 0.000 1.499 229 Y CB 0.876 39.342 38.460 0.009 0.000 1.288 229 Y HN 0.205 nan 8.280 nan 0.000 0.575 230 V N 9.088 128.543 119.914 -0.765 0.000 2.407 230 V HA 0.318 4.436 4.120 -0.004 0.000 0.291 230 V C -2.245 173.343 176.094 -0.844 0.000 1.018 230 V CA -2.215 59.675 62.300 -0.683 0.000 0.842 230 V CB 1.417 32.930 31.823 -0.517 0.000 0.996 230 V HN 0.729 nan 8.190 nan 0.000 0.426 231 P HA 0.117 nan 4.420 nan 0.000 0.266 231 P C -2.005 175.218 177.300 -0.128 0.000 1.195 231 P CA -0.804 62.178 63.100 -0.196 0.000 0.768 231 P CB 0.284 31.977 31.700 -0.013 0.000 0.838 232 P HA -0.270 nan 4.420 nan 0.000 0.216 232 P C 1.186 178.388 177.300 -0.163 0.000 1.157 232 P CA 1.730 64.719 63.100 -0.186 0.000 0.880 232 P CB -0.280 31.315 31.700 -0.174 0.000 0.791 233 D N -0.713 119.626 120.400 -0.101 0.000 2.117 233 D HA -0.119 4.519 4.640 -0.004 0.000 0.197 233 D C 1.788 178.019 176.300 -0.115 0.000 0.987 233 D CA 1.300 55.245 54.000 -0.091 0.000 0.829 233 D CB -1.052 39.718 40.800 -0.050 0.000 0.961 233 D HN 0.059 nan 8.370 nan 0.000 0.460 234 V N 1.006 120.833 119.914 -0.145 0.000 2.307 234 V HA -0.216 3.902 4.120 -0.004 0.000 0.245 234 V C 2.723 178.676 176.094 -0.235 0.000 1.045 234 V CA 1.373 63.555 62.300 -0.197 0.000 1.024 234 V CB -0.719 30.914 31.823 -0.318 0.000 0.651 234 V HN 0.145 nan 8.190 nan 0.000 0.449 235 L N -0.041 121.030 121.223 -0.254 0.000 2.017 235 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 235 L C 2.171 178.931 176.870 -0.184 0.000 1.073 235 L CA 1.951 56.657 54.840 -0.223 0.000 0.745 235 L CB -0.459 41.496 42.059 -0.173 0.000 0.894 235 L HN 0.218 nan 8.230 nan 0.000 0.432 236 I N -0.846 119.623 120.570 -0.167 0.000 2.252 236 I HA -0.245 3.923 4.170 -0.004 0.000 0.245 236 I C 2.312 178.354 176.117 -0.125 0.000 1.102 236 I CA 1.534 62.749 61.300 -0.141 0.000 1.385 236 I CB -0.401 37.523 38.000 -0.128 0.000 1.064 236 I HN 0.479 nan 8.210 nan 0.000 0.414 237 S N -0.191 115.440 115.700 -0.115 0.000 2.503 237 S HA 0.152 4.619 4.470 -0.004 0.000 0.217 237 S C 1.848 176.392 174.600 -0.094 0.000 0.999 237 S CA -0.196 57.949 58.200 -0.093 0.000 0.914 237 S CB 0.162 63.319 63.200 -0.071 0.000 0.782 237 S HN 0.370 nan 8.310 nan 0.000 0.520 238 R N -0.152 120.279 120.500 -0.115 0.000 2.320 238 R HA 0.478 4.816 4.340 -0.004 0.000 0.193 238 R C 1.829 178.048 176.300 -0.136 0.000 0.885 238 R CA 0.462 56.500 56.100 -0.104 0.000 1.085 238 R CB -0.108 30.144 30.300 -0.079 0.000 1.253 238 R HN 0.331 nan 8.270 nan 0.000 0.636 239 I N 1.104 121.566 120.570 -0.180 0.000 2.296 239 I HA -0.135 4.032 4.170 -0.004 0.000 0.242 239 I C 2.203 178.147 176.117 -0.287 0.000 1.087 239 I CA 0.957 62.120 61.300 -0.228 0.000 1.393 239 I CB -0.139 37.713 38.000 -0.248 0.000 1.093 239 I HN 0.039 nan 8.210 nan 0.000 0.421 240 L N 0.928 121.992 121.223 -0.265 0.000 2.079 240 L HA -0.154 4.184 4.340 -0.004 0.000 0.210 240 L C -0.351 176.329 176.870 -0.316 0.000 1.081 240 L CA 1.691 56.344 54.840 -0.311 0.000 0.752 240 L CB -1.848 40.077 42.059 -0.224 0.000 0.896 240 L HN 0.176 nan 8.230 nan 0.000 0.433 241 P HA -0.154 nan 4.420 nan 0.000 0.219 241 P C 1.278 178.464 177.300 -0.190 0.000 1.146 241 P CA 1.162 64.152 63.100 -0.183 0.000 0.808 241 P CB 0.109 31.731 31.700 -0.130 0.000 0.779 242 E N -0.562 119.508 120.200 -0.218 0.000 2.065 242 E HA 0.002 4.349 4.350 -0.004 0.000 0.191 242 E C 2.089 178.536 176.600 -0.254 0.000 0.960 242 E CA 0.710 56.997 56.400 -0.189 0.000 0.824 242 E CB -0.829 28.779 29.700 -0.154 0.000 0.793 242 E HN 0.328 nan 8.360 nan 0.000 0.459 243 I N -0.696 119.589 120.570 -0.476 0.000 2.454 243 I HA -0.128 4.039 4.170 -0.004 0.000 0.254 243 I C 1.696 177.499 176.117 -0.523 0.000 1.156 243 I CA 1.247 62.097 61.300 -0.751 0.000 1.433 243 I CB -0.270 36.765 38.000 -1.607 0.000 1.082 243 I HN -0.151 nan 8.210 nan 0.000 0.432 244 K N 1.479 121.483 120.400 -0.659 0.000 2.555 244 K HA 0.003 4.320 4.320 -0.004 0.000 0.193 244 K C 1.674 178.126 176.600 -0.246 0.000 1.032 244 K CA 0.553 56.385 56.287 -0.759 0.000 1.004 244 K CB -0.004 32.064 32.500 -0.720 0.000 0.804 244 K HN 0.472 nan 8.250 nan 0.000 0.496 245 K N 0.550 120.877 120.400 -0.122 0.000 2.296 245 K HA 0.002 4.319 4.320 -0.004 0.000 0.200 245 K C 0.958 177.606 176.600 0.079 0.000 1.048 245 K CA 0.146 56.425 56.287 -0.013 0.000 0.966 245 K CB 0.231 32.726 32.500 -0.008 0.000 0.754 245 K HN -0.088 nan 8.250 nan 0.000 0.466 246 S N 1.966 117.773 115.700 0.177 0.000 2.531 246 S HA 0.089 4.557 4.470 -0.004 0.000 0.279 246 S C -1.513 173.222 174.600 0.226 0.000 1.305 246 S CA -1.577 56.770 58.200 0.244 0.000 1.058 246 S CB 0.835 64.291 63.200 0.426 0.000 0.899 246 S HN 0.026 nan 8.310 nan 0.000 0.493 247 P HA -0.014 nan 4.420 nan 0.000 0.226 247 P C 0.339 177.728 177.300 0.148 0.000 1.153 247 P CA 0.854 64.035 63.100 0.136 0.000 0.777 247 P CB 0.133 31.886 31.700 0.090 0.000 0.794 248 K N -1.313 119.182 120.400 0.158 0.000 2.426 248 K HA -0.006 4.311 4.320 -0.004 0.000 0.193 248 K C 0.607 177.309 176.600 0.170 0.000 1.028 248 K CA -0.377 55.984 56.287 0.123 0.000 1.047 248 K CB -0.330 32.204 32.500 0.056 0.000 0.821 248 K HN 0.103 nan 8.250 nan 0.000 0.513 249 Y N 1.174 121.579 120.300 0.174 0.000 2.802 249 Y HA -0.044 4.503 4.550 -0.005 0.000 0.333 249 Y C 1.147 177.027 175.900 -0.032 0.000 1.244 249 Y CA 0.183 58.412 58.100 0.215 0.000 1.558 249 Y CB 0.688 39.269 38.460 0.202 0.000 1.233 249 Y HN 0.052 nan 8.280 nan 0.000 0.547 250 G N 2.721 110.956 108.800 -0.941 0.000 2.743 250 G HA2 0.467 4.424 3.960 -0.004 0.000 0.206 250 G HA3 0.467 4.424 3.960 -0.004 0.000 0.206 250 G C 0.459 174.366 174.900 -1.655 0.000 1.115 250 G CA 0.392 44.667 45.100 -1.376 0.000 0.782 250 G HN 1.331 nan 8.290 nan 0.000 0.524 251 G N -1.250 106.497 108.800 -1.755 0.000 2.292 251 G HA2 0.297 4.254 3.960 -0.004 0.000 0.194 251 G HA3 0.297 4.254 3.960 -0.004 0.000 0.194 251 G C -1.715 173.217 174.900 0.054 0.000 1.329 251 G CA 0.019 44.689 45.100 -0.717 0.000 1.100 251 G HN 0.689 nan 8.290 nan 0.000 0.470 252 V N 1.611 121.762 119.914 0.396 0.000 2.735 252 V HA 0.805 4.922 4.120 -0.004 0.000 0.310 252 V C -0.061 176.310 176.094 0.461 0.000 1.061 252 V CA -0.694 61.875 62.300 0.448 0.000 0.913 252 V CB 1.855 33.874 31.823 0.326 0.000 1.005 252 V HN 0.916 nan 8.190 nan 0.000 0.428 253 M N 5.361 125.213 119.600 0.420 0.000 2.456 253 M HA 0.678 5.156 4.480 -0.004 0.000 0.324 253 M C -2.040 174.418 176.300 0.265 0.000 1.124 253 M CA -0.498 54.946 55.300 0.240 0.000 0.959 253 M CB 1.562 34.301 32.600 0.231 0.000 1.692 253 M HN 0.580 nan 8.290 nan 0.000 0.444 254 L N 4.179 125.524 121.223 0.203 0.000 2.408 254 L HA 0.550 4.887 4.340 -0.004 0.000 0.268 254 L C -1.447 175.556 176.870 0.222 0.000 0.986 254 L CA -0.634 54.325 54.840 0.198 0.000 0.820 254 L CB 2.590 44.765 42.059 0.193 0.000 1.303 254 L HN 0.730 nan 8.230 nan 0.000 0.411 255 W N 4.337 125.634 121.300 -0.005 0.000 2.362 255 W HA 0.591 5.248 4.660 -0.004 0.000 0.316 255 W C -0.728 175.819 176.519 0.047 0.000 1.024 255 W CA -0.318 57.031 57.345 0.005 0.000 1.270 255 W CB 1.874 31.280 29.460 -0.091 0.000 1.273 255 W HN 0.702 nan 8.180 nan 0.000 0.424 256 S N 3.672 119.234 115.700 -0.231 0.000 2.903 256 S HA 0.359 4.826 4.470 -0.004 0.000 0.314 256 S C 0.750 175.218 174.600 -0.220 0.000 1.177 256 S CA -0.607 57.290 58.200 -0.504 0.000 0.859 256 S CB 2.205 64.639 63.200 -1.275 0.000 1.265 256 S HN 0.305 nan 8.310 nan 0.000 0.584 257 K N 0.399 120.654 120.400 -0.242 0.000 2.032 257 K HA -0.024 4.294 4.320 -0.004 0.000 0.209 257 K C 1.795 178.360 176.600 -0.059 0.000 1.048 257 K CA 1.997 58.224 56.287 -0.100 0.000 0.927 257 K CB -1.142 31.355 32.500 -0.005 0.000 0.712 257 K HN 0.547 nan 8.250 nan 0.000 0.441 258 F N 0.104 119.872 119.950 -0.303 0.000 2.091 258 F HA -0.222 4.302 4.527 -0.005 0.000 0.299 258 F C 1.532 177.095 175.800 -0.396 0.000 1.103 258 F CA 1.760 59.521 58.000 -0.398 0.000 1.228 258 F CB -0.516 38.099 39.000 -0.642 0.000 0.984 258 F HN 0.114 nan 8.300 nan 0.000 0.477 259 Y N -0.321 119.867 120.300 -0.187 0.000 2.457 259 Y HA -0.058 4.490 4.550 -0.004 0.000 0.292 259 Y C 2.231 178.030 175.900 -0.168 0.000 1.125 259 Y CA 1.082 59.037 58.100 -0.241 0.000 1.254 259 Y CB -0.869 37.528 38.460 -0.104 0.000 1.012 259 Y HN 0.126 nan 8.280 nan 0.000 0.555 260 D N 0.100 120.511 120.400 0.019 0.000 2.149 260 D HA -0.149 4.488 4.640 -0.004 0.000 0.201 260 D C 1.446 177.776 176.300 0.049 0.000 0.972 260 D CA 1.357 55.416 54.000 0.099 0.000 0.835 260 D CB -0.017 40.885 40.800 0.169 0.000 0.966 260 D HN 0.189 nan 8.370 nan 0.000 0.476 261 D N 0.254 120.626 120.400 -0.047 0.000 2.097 261 D HA -0.107 4.530 4.640 -0.004 0.000 0.197 261 D C 1.963 178.193 176.300 -0.117 0.000 0.984 261 D CA 0.888 54.844 54.000 -0.074 0.000 0.826 261 D CB -0.101 40.630 40.800 -0.116 0.000 0.973 261 D HN 0.338 nan 8.370 nan 0.000 0.460 262 K N 0.102 120.364 120.400 -0.230 0.000 2.283 262 K HA -0.076 4.242 4.320 -0.004 0.000 0.202 262 K C 1.473 178.027 176.600 -0.076 0.000 1.048 262 K CA 0.685 56.854 56.287 -0.198 0.000 0.948 262 K CB 0.064 32.372 32.500 -0.320 0.000 0.742 262 K HN -0.013 nan 8.250 nan 0.000 0.458 263 N N -0.372 118.316 118.700 -0.020 0.000 2.294 263 N HA 0.022 4.759 4.740 -0.004 0.000 0.186 263 N C 0.332 175.910 175.510 0.113 0.000 1.107 263 N CA 0.686 53.767 53.050 0.052 0.000 0.884 263 N CB 0.884 39.415 38.487 0.073 0.000 1.030 263 N HN 0.177 nan 8.380 nan 0.000 0.482 264 G N 0.505 109.361 108.800 0.093 0.000 2.273 264 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.280 264 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.280 264 G C 0.417 175.404 174.900 0.144 0.000 1.047 264 G CA 0.733 45.887 45.100 0.090 0.000 0.869 264 G HN 0.446 nan 8.290 nan 0.000 0.502 265 Y N 1.684 122.023 120.300 0.064 0.000 2.109 265 Y HA -0.145 4.402 4.550 -0.004 0.000 0.285 265 Y C 3.021 178.959 175.900 0.063 0.000 1.131 265 Y CA 2.717 60.867 58.100 0.085 0.000 1.121 265 Y CB -0.474 38.062 38.460 0.128 0.000 0.987 265 Y HN 0.601 nan 8.280 nan 0.000 0.495 266 S N -1.599 114.212 115.700 0.185 0.000 2.400 266 S HA -0.190 4.277 4.470 -0.004 0.000 0.232 266 S C 2.108 176.687 174.600 -0.036 0.000 1.025 266 S CA 1.434 59.676 58.200 0.070 0.000 0.993 266 S CB -0.839 62.429 63.200 0.114 0.000 0.808 266 S HN 0.360 nan 8.310 nan 0.000 0.478 267 S N 1.544 117.229 115.700 -0.026 0.000 2.423 267 S HA 0.025 4.493 4.470 -0.004 0.000 0.231 267 S C 2.063 176.622 174.600 -0.067 0.000 1.014 267 S CA 1.136 59.306 58.200 -0.050 0.000 0.965 267 S CB -0.360 62.822 63.200 -0.030 0.000 0.785 267 S HN 0.657 nan 8.310 nan 0.000 0.495 268 S N 1.296 116.940 115.700 -0.093 0.000 2.439 268 S HA 0.174 4.642 4.470 -0.004 0.000 0.224 268 S C 1.786 176.289 174.600 -0.162 0.000 1.029 268 S CA 0.610 58.736 58.200 -0.124 0.000 0.946 268 S CB -0.113 63.001 63.200 -0.143 0.000 0.797 268 S HN 0.742 nan 8.310 nan 0.000 0.504 269 I N -1.182 119.261 120.570 -0.212 0.000 3.854 269 I HA 0.243 4.411 4.170 -0.004 0.000 0.312 269 I C 1.878 177.938 176.117 -0.095 0.000 1.273 269 I CA -0.010 61.176 61.300 -0.191 0.000 1.298 269 I CB -0.212 37.612 38.000 -0.294 0.000 1.071 269 I HN 0.062 nan 8.210 nan 0.000 0.428 270 L N 2.673 123.852 121.223 -0.073 0.000 2.026 270 L HA -0.338 3.999 4.340 -0.004 0.000 0.231 270 L C 1.995 178.851 176.870 -0.023 0.000 1.095 270 L CA 2.365 57.181 54.840 -0.040 0.000 0.810 270 L CB -1.074 40.946 42.059 -0.065 0.000 0.909 270 L HN 0.347 nan 8.230 nan 0.000 0.444 271 D N -1.224 119.154 120.400 -0.036 0.000 2.263 271 D HA -0.109 4.529 4.640 -0.004 0.000 0.208 271 D C 2.094 178.384 176.300 -0.017 0.000 0.971 271 D CA 1.413 55.398 54.000 -0.025 0.000 0.867 271 D CB 0.025 40.805 40.800 -0.033 0.000 0.929 271 D HN 0.447 nan 8.370 nan 0.000 0.492 272 S N -0.013 115.669 115.700 -0.029 0.000 2.527 272 S HA 0.033 4.501 4.470 -0.004 0.000 0.222 272 S C 1.200 175.801 174.600 0.003 0.000 0.985 272 S CA -0.170 58.010 58.200 -0.034 0.000 0.921 272 S CB 0.669 63.827 63.200 -0.069 0.000 0.772 272 S HN 0.003 nan 8.310 nan 0.000 0.529 273 V N 0.000 119.943 119.914 0.048 0.000 2.409 273 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 273 V CA 0.000 62.390 62.300 0.149 0.000 1.235 273 V CB 0.000 31.913 31.823 0.150 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556