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 3pkx_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIKQLTLYTA ELDRMLAFYT NMLGAQHVHE QADAFTIQLG VSQIQFRAAA DATA SEQUENCE DGTKPFYHIA INIAANHFQE GKAWLSGFGE LLTENDEDQA YFPFFNAYSC DATA SEQUENCE YVEDPSGNII ELISRQQAAP VLDKPFSADQ LLSIGEINIT TSDVEQAATR DATA SEQUENCE LKQAELPVKL DQIEPAGLNF IGDQDLFLLL GPPGRRWLFS ERVAVIYPLQ DATA SEQUENCE MELDNGVSLA ITETGELVI 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.556 174.600 -0.074 0.000 1.055 3 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 3 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 4 I N 2.483 123.005 120.570 -0.081 0.000 2.337 4 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 4 I C 1.444 177.508 176.117 -0.088 0.000 1.046 4 I CA -0.431 60.817 61.300 -0.087 0.000 1.324 4 I CB 1.072 39.012 38.000 -0.101 0.000 1.409 4 I HN 0.838 nan 8.210 nan 0.000 0.494 5 K N 4.477 124.828 120.400 -0.082 0.000 2.067 5 K HA -0.057 4.263 4.320 -0.001 0.000 0.203 5 K C 0.572 177.114 176.600 -0.096 0.000 1.048 5 K CA 1.014 57.254 56.287 -0.079 0.000 0.954 5 K CB 0.345 32.805 32.500 -0.067 0.000 0.737 5 K HN 0.569 nan 8.250 nan 0.000 0.444 6 Q N 0.831 120.566 119.800 -0.107 0.000 2.305 6 Q HA 0.387 4.727 4.340 -0.001 0.000 0.271 6 Q C -2.124 173.778 176.000 -0.163 0.000 1.046 6 Q CA -0.735 54.988 55.803 -0.134 0.000 0.798 6 Q CB 1.777 30.445 28.738 -0.115 0.000 1.286 6 Q HN 0.128 nan 8.270 nan 0.000 0.435 7 L N 2.761 123.851 121.223 -0.223 0.000 2.381 7 L HA 0.751 5.091 4.340 -0.001 0.000 0.274 7 L C -1.272 175.374 176.870 -0.375 0.000 0.988 7 L CA 0.122 54.795 54.840 -0.277 0.000 0.824 7 L CB 2.555 44.432 42.059 -0.303 0.000 1.263 7 L HN 0.746 nan 8.230 nan 0.000 0.410 8 T N 6.263 120.603 114.554 -0.356 0.000 2.770 8 T HA 0.686 5.036 4.350 -0.001 0.000 0.283 8 T C -0.355 174.028 174.700 -0.528 0.000 0.988 8 T CA -0.279 61.558 62.100 -0.438 0.000 0.957 8 T CB 0.621 69.298 68.868 -0.319 0.000 0.930 8 T HN 0.436 nan 8.240 nan 0.000 0.443 9 L N 2.479 123.277 121.223 -0.707 0.000 2.309 9 L HA 0.661 5.001 4.340 -0.001 0.000 0.261 9 L C -1.123 175.464 176.870 -0.472 0.000 1.021 9 L CA -1.371 53.087 54.840 -0.638 0.000 0.823 9 L CB 1.730 43.273 42.059 -0.859 0.000 1.366 9 L HN 0.571 nan 8.230 nan 0.000 0.423 10 Y N -0.630 119.787 120.300 0.195 0.000 2.487 10 Y HA 0.620 5.170 4.550 -0.001 0.000 0.337 10 Y C 0.281 176.362 175.900 0.302 0.000 1.076 10 Y CA -0.558 57.680 58.100 0.230 0.000 1.115 10 Y CB 2.276 40.842 38.460 0.178 0.000 1.235 10 Y HN 0.405 nan 8.280 nan 0.000 0.468 11 T N 0.141 114.901 114.554 0.342 0.000 2.993 11 T HA 0.588 4.938 4.350 -0.001 0.000 0.312 11 T C -0.183 174.609 174.700 0.153 0.000 1.115 11 T CA -0.225 62.005 62.100 0.217 0.000 1.027 11 T CB 1.077 70.034 68.868 0.149 0.000 1.116 11 T HN 0.761 nan 8.240 nan 0.000 0.464 12 A N 2.922 125.798 122.820 0.092 0.000 2.275 12 A HA 0.353 4.673 4.320 -0.001 0.000 0.212 12 A C 0.764 178.381 177.584 0.056 0.000 1.201 12 A CA 0.133 52.213 52.037 0.071 0.000 0.843 12 A CB 0.110 19.137 19.000 0.045 0.000 0.873 12 A HN 0.686 nan 8.150 nan 0.000 0.492 13 E N -0.247 119.985 120.200 0.054 0.000 3.846 13 E HA 0.151 4.500 4.350 -0.001 0.000 0.216 13 E C 0.468 177.104 176.600 0.060 0.000 1.092 13 E CA -0.362 56.059 56.400 0.034 0.000 1.370 13 E CB 0.452 30.149 29.700 -0.005 0.000 1.227 13 E HN 0.331 nan 8.360 nan 0.000 0.442 14 L N 1.228 122.513 121.223 0.103 0.000 2.013 14 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 14 L C 1.471 178.393 176.870 0.087 0.000 1.073 14 L CA 2.047 56.992 54.840 0.174 0.000 0.753 14 L CB -0.039 42.130 42.059 0.184 0.000 0.890 14 L HN 0.130 nan 8.230 nan 0.000 0.432 15 D N -0.822 119.598 120.400 0.033 0.000 2.084 15 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 15 D C 2.321 178.593 176.300 -0.046 0.000 0.990 15 D CA 1.386 55.374 54.000 -0.020 0.000 0.826 15 D CB -0.158 40.638 40.800 -0.008 0.000 0.971 15 D HN 0.356 nan 8.370 nan 0.000 0.453 16 R N -0.145 120.342 120.500 -0.022 0.000 2.096 16 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 16 R C 2.417 178.703 176.300 -0.023 0.000 1.127 16 R CA 0.809 56.894 56.100 -0.025 0.000 0.968 16 R CB -0.085 30.197 30.300 -0.030 0.000 0.861 16 R HN 0.200 nan 8.270 nan 0.000 0.440 17 M N 0.174 119.765 119.600 -0.015 0.000 2.132 17 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 17 M C 2.296 178.570 176.300 -0.042 0.000 1.065 17 M CA 1.165 56.502 55.300 0.060 0.000 1.122 17 M CB -0.726 31.960 32.600 0.144 0.000 1.365 17 M HN 0.162 nan 8.290 nan 0.000 0.411 18 L N 1.009 121.952 121.223 -0.468 0.000 2.012 18 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 18 L C 2.522 179.190 176.870 -0.337 0.000 1.073 18 L CA 2.265 56.573 54.840 -0.886 0.000 0.748 18 L CB -0.978 40.637 42.059 -0.741 0.000 0.891 18 L HN 0.229 nan 8.230 nan 0.000 0.431 19 A N -0.984 121.734 122.820 -0.170 0.000 1.877 19 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 19 A C 2.303 179.856 177.584 -0.052 0.000 1.186 19 A CA 1.812 53.797 52.037 -0.085 0.000 0.620 19 A CB -1.244 17.729 19.000 -0.045 0.000 0.822 19 A HN 0.569 nan 8.150 nan 0.000 0.443 20 F N -0.707 119.127 119.950 -0.192 0.000 2.069 20 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 20 F C 2.125 177.709 175.800 -0.361 0.000 1.113 20 F CA 2.059 59.888 58.000 -0.285 0.000 1.214 20 F CB -0.334 38.436 39.000 -0.384 0.000 0.978 20 F HN 0.296 nan 8.300 nan 0.000 0.474 21 Y N 0.093 120.409 120.300 0.025 0.000 2.314 21 Y HA -0.119 4.431 4.550 -0.001 0.000 0.293 21 Y C 2.643 178.486 175.900 -0.095 0.000 1.129 21 Y CA 1.605 59.688 58.100 -0.029 0.000 1.201 21 Y CB -1.187 37.413 38.460 0.233 0.000 0.999 21 Y HN 0.001 nan 8.280 nan 0.000 0.541 22 T N -0.133 114.428 114.554 0.012 0.000 2.746 22 T HA -0.220 4.130 4.350 -0.001 0.000 0.267 22 T C 1.740 176.411 174.700 -0.049 0.000 1.039 22 T CA 1.748 63.841 62.100 -0.011 0.000 1.142 22 T CB -0.437 68.400 68.868 -0.052 0.000 0.866 22 T HN 0.356 nan 8.240 nan 0.000 0.444 23 N N 0.713 119.338 118.700 -0.124 0.000 2.171 23 N HA 0.000 4.740 4.740 -0.001 0.000 0.184 23 N C 1.892 177.300 175.510 -0.170 0.000 1.021 23 N CA 1.114 54.099 53.050 -0.108 0.000 0.854 23 N CB -0.271 38.155 38.487 -0.103 0.000 0.994 23 N HN 0.373 nan 8.380 nan 0.000 0.426 24 M N -0.339 118.928 119.600 -0.556 0.000 2.077 24 M HA -0.072 4.408 4.480 -0.001 0.000 0.261 24 M C 1.183 177.338 176.300 -0.243 0.000 1.070 24 M CA 1.535 56.195 55.300 -1.067 0.000 1.125 24 M CB 0.019 31.737 32.600 -1.471 0.000 1.339 24 M HN 0.224 nan 8.290 nan 0.000 0.409 25 L N -0.299 120.917 121.223 -0.012 0.000 2.463 25 L HA 0.367 4.707 4.340 -0.001 0.000 0.219 25 L C 0.852 177.863 176.870 0.235 0.000 1.088 25 L CA 0.173 55.138 54.840 0.208 0.000 0.849 25 L CB -0.117 42.094 42.059 0.252 0.000 1.012 25 L HN 0.617 nan 8.230 nan 0.000 0.468 26 G N -0.443 108.429 108.800 0.120 0.000 2.692 26 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.686 26 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.686 26 G C 0.524 175.444 174.900 0.034 0.000 1.243 26 G CA -0.357 44.781 45.100 0.063 0.000 0.782 26 G HN 0.127 nan 8.290 nan 0.000 0.625 27 A N 0.770 123.589 122.820 -0.000 0.000 2.024 27 A HA -0.072 4.247 4.320 -0.001 0.000 0.220 27 A C 2.350 179.923 177.584 -0.018 0.000 1.164 27 A CA 2.419 54.457 52.037 0.003 0.000 0.643 27 A CB -0.270 18.727 19.000 -0.005 0.000 0.806 27 A HN 1.588 nan 8.150 nan 0.000 0.451 28 Q N -0.964 118.762 119.800 -0.123 0.000 2.488 28 Q HA -0.141 4.199 4.340 -0.001 0.000 0.211 28 Q C 0.491 176.332 176.000 -0.264 0.000 0.967 28 Q CA 1.341 57.013 55.803 -0.219 0.000 0.926 28 Q CB -0.410 28.128 28.738 -0.332 0.000 0.992 28 Q HN 0.799 nan 8.270 nan 0.000 0.506 29 H N -0.455 118.647 119.070 0.053 0.000 2.893 29 H HA 0.394 4.950 4.556 -0.001 0.000 0.270 29 H C -0.325 175.066 175.328 0.105 0.000 1.095 29 H CA -0.114 55.970 56.048 0.060 0.000 1.186 29 H CB 1.363 31.155 29.762 0.051 0.000 1.562 29 H HN -0.037 nan 8.280 nan 0.000 0.536 30 V N 1.339 121.381 119.914 0.212 0.000 2.483 30 V HA 0.198 4.317 4.120 -0.001 0.000 0.297 30 V C -0.925 175.312 176.094 0.237 0.000 1.027 30 V CA -0.812 61.632 62.300 0.240 0.000 0.855 30 V CB 2.337 34.281 31.823 0.202 0.000 0.995 30 V HN 0.284 nan 8.190 nan 0.000 0.424 31 H N 2.640 121.814 119.070 0.174 0.000 2.727 31 H HA 0.458 5.014 4.556 -0.001 0.000 0.330 31 H C -0.321 175.115 175.328 0.180 0.000 0.986 31 H CA -0.358 55.767 56.048 0.129 0.000 1.251 31 H CB 1.405 31.220 29.762 0.087 0.000 1.493 31 H HN 0.749 nan 8.280 nan 0.000 0.515 32 E N 4.060 124.055 120.200 -0.341 0.000 2.316 32 E HA 0.149 4.498 4.350 -0.001 0.000 0.275 32 E C -0.544 175.861 176.600 -0.325 0.000 1.029 32 E CA -0.082 56.199 56.400 -0.197 0.000 0.871 32 E CB 0.755 30.357 29.700 -0.164 0.000 1.022 32 E HN 0.724 nan 8.360 nan 0.000 0.418 33 Q N 1.530 121.311 119.800 -0.033 0.000 3.226 33 Q HA 0.629 4.969 4.340 -0.001 0.000 0.276 33 Q C -1.094 174.930 176.000 0.041 0.000 1.029 33 Q CA -1.136 54.682 55.803 0.024 0.000 0.854 33 Q CB 1.132 29.932 28.738 0.103 0.000 1.567 33 Q HN 0.592 nan 8.270 nan 0.000 0.481 34 A N 1.301 124.153 122.820 0.053 0.000 2.279 34 A HA 0.313 4.633 4.320 -0.001 0.000 0.306 34 A C -0.681 176.940 177.584 0.062 0.000 1.300 34 A CA -0.164 51.903 52.037 0.050 0.000 0.925 34 A CB -0.259 18.768 19.000 0.044 0.000 1.152 34 A HN 0.706 nan 8.150 nan 0.000 0.544 35 D N -0.361 120.083 120.400 0.073 0.000 2.911 35 D HA -0.169 4.471 4.640 -0.001 0.000 0.227 35 D C 0.171 176.533 176.300 0.102 0.000 1.164 35 D CA 1.944 55.997 54.000 0.088 0.000 0.782 35 D CB -1.452 39.394 40.800 0.077 0.000 1.094 35 D HN 1.408 nan 8.370 nan 0.000 0.425 36 A N -0.849 122.046 122.820 0.124 0.000 2.566 36 A HA 0.731 5.050 4.320 -0.001 0.000 0.290 36 A C -1.317 176.403 177.584 0.226 0.000 1.071 36 A CA -0.739 51.365 52.037 0.112 0.000 0.658 36 A CB 1.230 20.239 19.000 0.014 0.000 1.285 36 A HN 0.432 nan 8.150 nan 0.000 0.427 37 F N -1.187 118.804 119.950 0.069 0.000 2.668 37 F HA 0.847 5.374 4.527 -0.001 0.000 0.309 37 F C -0.230 175.623 175.800 0.088 0.000 1.117 37 F CA -0.149 57.891 58.000 0.067 0.000 0.951 37 F CB 1.332 40.371 39.000 0.064 0.000 1.323 37 F HN 0.903 nan 8.300 nan 0.000 0.451 38 T N 0.765 115.428 114.554 0.182 0.000 2.918 38 T HA 0.831 5.181 4.350 -0.001 0.000 0.286 38 T C -0.524 174.288 174.700 0.187 0.000 1.026 38 T CA -0.668 61.455 62.100 0.038 0.000 1.031 38 T CB 1.770 70.666 68.868 0.046 0.000 1.046 38 T HN 1.087 nan 8.240 nan 0.000 0.479 39 I N -0.739 119.860 120.570 0.048 0.000 2.608 39 I HA 0.738 4.907 4.170 -0.001 0.000 0.295 39 I C -0.997 175.129 176.117 0.015 0.000 1.049 39 I CA -1.324 60.034 61.300 0.098 0.000 1.063 39 I CB 2.254 40.294 38.000 0.067 0.000 1.248 39 I HN 0.550 nan 8.210 nan 0.000 0.424 40 Q N 5.274 125.105 119.800 0.053 0.000 2.325 40 Q HA 0.602 4.941 4.340 -0.001 0.000 0.262 40 Q C -1.644 174.300 176.000 -0.092 0.000 0.968 40 Q CA -0.305 55.492 55.803 -0.010 0.000 0.877 40 Q CB 1.661 30.430 28.738 0.052 0.000 1.253 40 Q HN 0.814 nan 8.270 nan 0.000 0.448 41 L N 4.869 126.033 121.223 -0.099 0.000 2.435 41 L HA 0.583 4.923 4.340 -0.001 0.000 0.253 41 L C 0.940 177.745 176.870 -0.109 0.000 1.087 41 L CA -0.298 54.476 54.840 -0.111 0.000 0.950 41 L CB 0.383 42.403 42.059 -0.066 0.000 1.304 41 L HN 0.981 nan 8.230 nan 0.000 0.453 42 G N 1.870 110.586 108.800 -0.141 0.000 2.602 42 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.310 42 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.310 42 G C 0.758 175.615 174.900 -0.073 0.000 1.183 42 G CA 0.642 45.682 45.100 -0.100 0.000 0.979 42 G HN 0.708 nan 8.290 nan 0.000 0.545 43 V N -1.831 118.045 119.914 -0.062 0.000 3.646 43 V HA 0.611 4.730 4.120 -0.001 0.000 0.277 43 V C 0.789 176.844 176.094 -0.066 0.000 1.274 43 V CA 1.334 63.600 62.300 -0.057 0.000 1.164 43 V CB 0.090 31.882 31.823 -0.050 0.000 0.926 43 V HN 0.881 nan 8.190 nan 0.000 0.442 44 S N 1.049 116.704 115.700 -0.076 0.000 2.482 44 S HA 0.577 5.047 4.470 -0.001 0.000 0.303 44 S C -0.687 173.852 174.600 -0.102 0.000 1.091 44 S CA -0.445 57.700 58.200 -0.092 0.000 1.057 44 S CB 1.982 65.123 63.200 -0.099 0.000 1.031 44 S HN 0.687 nan 8.310 nan 0.000 0.485 45 Q N 2.669 122.398 119.800 -0.117 0.000 2.312 45 Q HA 0.624 4.964 4.340 -0.001 0.000 0.263 45 Q C -1.537 174.339 176.000 -0.207 0.000 0.995 45 Q CA -0.601 55.122 55.803 -0.133 0.000 0.853 45 Q CB 0.948 29.621 28.738 -0.109 0.000 1.300 45 Q HN 0.658 nan 8.270 nan 0.000 0.448 46 I N 3.076 123.485 120.570 -0.267 0.000 2.406 46 I HA 0.280 4.450 4.170 -0.001 0.000 0.290 46 I C -0.517 175.297 176.117 -0.506 0.000 0.999 46 I CA -0.696 60.331 61.300 -0.455 0.000 1.124 46 I CB 2.030 39.657 38.000 -0.622 0.000 1.289 46 I HN 0.576 nan 8.210 nan 0.000 0.441 47 Q N 6.019 125.496 119.800 -0.538 0.000 2.314 47 Q HA 0.449 4.789 4.340 -0.001 0.000 0.259 47 Q C -1.660 173.918 176.000 -0.703 0.000 0.951 47 Q CA -0.584 54.921 55.803 -0.497 0.000 0.909 47 Q CB 1.236 29.779 28.738 -0.324 0.000 1.236 47 Q HN 0.485 nan 8.270 nan 0.000 0.444 48 F N 3.348 122.899 119.950 -0.665 0.000 2.405 48 F HA 0.443 4.970 4.527 -0.001 0.000 0.355 48 F C 0.425 175.964 175.800 -0.434 0.000 1.121 48 F CA -0.512 57.120 58.000 -0.613 0.000 1.112 48 F CB 1.096 39.600 39.000 -0.826 0.000 1.126 48 F HN 0.356 nan 8.300 nan 0.000 0.481 49 R N 1.920 122.303 120.500 -0.195 0.000 2.668 49 R HA 0.721 5.060 4.340 -0.001 0.000 0.279 49 R C -0.481 175.884 176.300 0.107 0.000 0.976 49 R CA -1.265 54.776 56.100 -0.098 0.000 0.978 49 R CB 1.491 31.634 30.300 -0.263 0.000 1.133 49 R HN 0.692 nan 8.270 nan 0.000 0.484 50 A N 1.569 124.487 122.820 0.163 0.000 2.546 50 A HA 0.361 4.681 4.320 -0.001 0.000 0.243 50 A C 0.248 178.005 177.584 0.288 0.000 1.063 50 A CA 0.032 52.188 52.037 0.198 0.000 0.757 50 A CB 0.035 19.124 19.000 0.148 0.000 0.991 50 A HN 0.777 nan 8.150 nan 0.000 0.503 51 A N 2.310 125.276 122.820 0.244 0.000 2.332 51 A HA 0.632 4.952 4.320 -0.001 0.000 0.258 51 A C 0.922 178.572 177.584 0.110 0.000 1.087 51 A CA 0.088 52.248 52.037 0.206 0.000 0.802 51 A CB -0.018 19.070 19.000 0.148 0.000 1.042 51 A HN 2.255 nan 8.150 nan 0.000 0.489 52 A N 1.476 124.324 122.820 0.047 0.000 2.498 52 A HA 0.387 4.706 4.320 -0.001 0.000 0.239 52 A C -0.011 177.600 177.584 0.046 0.000 1.068 52 A CA -0.273 51.784 52.037 0.033 0.000 0.766 52 A CB -0.242 18.758 19.000 0.002 0.000 1.003 52 A HN 0.816 nan 8.150 nan 0.000 0.497 53 D N 0.639 121.065 120.400 0.043 0.000 2.449 53 D HA 0.361 5.000 4.640 -0.001 0.000 0.236 53 D C 1.402 177.727 176.300 0.042 0.000 1.149 53 D CA 1.920 55.945 54.000 0.042 0.000 0.878 53 D CB 0.467 41.289 40.800 0.035 0.000 1.198 53 D HN 1.153 nan 8.370 nan 0.000 0.446 54 G N 0.879 109.705 108.800 0.044 0.000 2.179 54 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 54 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 54 G C 0.457 175.399 174.900 0.068 0.000 0.977 54 G CA 0.764 45.894 45.100 0.049 0.000 0.641 54 G HN 0.875 nan 8.290 nan 0.000 0.533 55 T N -2.665 111.934 114.554 0.074 0.000 2.908 55 T HA 0.742 5.091 4.350 -0.001 0.000 0.290 55 T C -0.454 174.283 174.700 0.062 0.000 1.034 55 T CA -0.691 61.475 62.100 0.109 0.000 1.010 55 T CB 2.349 71.297 68.868 0.133 0.000 1.068 55 T HN 0.189 nan 8.240 nan 0.000 0.481 56 K N 2.439 122.868 120.400 0.048 0.000 2.842 56 K HA 0.339 4.658 4.320 -0.001 0.000 0.176 56 K C -2.857 173.579 176.600 -0.273 0.000 1.080 56 K CA -1.623 54.646 56.287 -0.030 0.000 0.954 56 K CB 1.173 33.698 32.500 0.043 0.000 1.203 56 K HN 0.431 nan 8.250 nan 0.000 0.611 57 P HA 0.035 nan 4.420 nan 0.000 0.268 57 P C -0.842 176.141 177.300 -0.529 0.000 1.205 57 P CA -0.038 62.285 63.100 -1.296 0.000 0.771 57 P CB 0.295 31.652 31.700 -0.572 0.000 0.858 58 F N 1.021 120.476 119.950 -0.826 0.000 2.662 58 F HA 0.767 5.294 4.527 -0.001 0.000 0.312 58 F C -1.686 173.797 175.800 -0.528 0.000 1.113 58 F CA -1.293 56.496 58.000 -0.351 0.000 0.951 58 F CB 1.020 39.972 39.000 -0.080 0.000 1.344 58 F HN 0.248 nan 8.300 nan 0.000 0.462 59 Y N -0.902 119.448 120.300 0.084 0.000 2.689 59 Y HA 0.471 5.021 4.550 -0.001 0.000 0.333 59 Y C -1.252 174.661 175.900 0.023 0.000 1.190 59 Y CA -1.240 56.837 58.100 -0.038 0.000 1.063 59 Y CB 1.294 39.762 38.460 0.012 0.000 1.294 59 Y HN 0.900 nan 8.280 nan 0.000 0.466 60 H N 1.513 120.501 119.070 -0.137 0.000 2.511 60 H HA 0.672 5.227 4.556 -0.001 0.000 0.328 60 H C -1.621 173.653 175.328 -0.090 0.000 1.044 60 H CA -0.983 54.909 56.048 -0.260 0.000 1.212 60 H CB 0.388 29.646 29.762 -0.839 0.000 1.428 60 H HN 0.549 nan 8.280 nan 0.000 0.483 61 I N 4.527 124.935 120.570 -0.270 0.000 2.418 61 I HA 0.539 4.709 4.170 -0.001 0.000 0.287 61 I C -0.355 175.572 176.117 -0.315 0.000 1.008 61 I CA -0.900 60.239 61.300 -0.268 0.000 1.104 61 I CB 1.814 39.788 38.000 -0.044 0.000 1.264 61 I HN 0.699 nan 8.210 nan 0.000 0.438 62 A N 7.512 130.119 122.820 -0.355 0.000 2.324 62 A HA 0.869 5.188 4.320 -0.001 0.000 0.330 62 A C -0.625 176.893 177.584 -0.110 0.000 1.165 62 A CA -0.494 51.417 52.037 -0.210 0.000 0.813 62 A CB 0.754 19.614 19.000 -0.233 0.000 1.197 62 A HN 0.686 nan 8.150 nan 0.000 0.484 63 I N 2.630 123.177 120.570 -0.038 0.000 2.389 63 I HA 0.195 4.365 4.170 -0.001 0.000 0.288 63 I C -0.360 175.766 176.117 0.016 0.000 0.999 63 I CA -0.815 60.486 61.300 0.002 0.000 1.129 63 I CB 1.512 39.554 38.000 0.070 0.000 1.288 63 I HN 0.558 nan 8.210 nan 0.000 0.444 64 N N 7.365 126.065 118.700 0.001 0.000 2.454 64 N HA 0.306 5.046 4.740 -0.001 0.000 0.260 64 N C -0.482 175.067 175.510 0.064 0.000 1.218 64 N CA 0.309 53.370 53.050 0.018 0.000 0.904 64 N CB 0.971 39.456 38.487 -0.003 0.000 1.065 64 N HN 0.561 nan 8.380 nan 0.000 0.462 65 I N -1.774 118.854 120.570 0.097 0.000 3.108 65 I HA 0.725 4.895 4.170 -0.001 0.000 0.312 65 I C 0.118 176.304 176.117 0.115 0.000 1.095 65 I CA -1.398 59.995 61.300 0.156 0.000 1.000 65 I CB 1.675 39.791 38.000 0.192 0.000 1.229 65 I HN 0.294 nan 8.210 nan 0.000 0.454 66 A N 2.018 124.900 122.820 0.104 0.000 2.448 66 A HA 0.500 4.819 4.320 -0.001 0.000 0.239 66 A C 1.437 179.011 177.584 -0.018 0.000 1.080 66 A CA 0.388 52.387 52.037 -0.064 0.000 0.779 66 A CB 0.206 18.961 19.000 -0.409 0.000 1.026 66 A HN 1.191 nan 8.150 nan 0.000 0.499 67 A N 1.375 124.179 122.820 -0.026 0.000 1.978 67 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 67 A C 1.580 179.190 177.584 0.044 0.000 1.170 67 A CA 1.898 53.954 52.037 0.032 0.000 0.636 67 A CB -0.612 18.402 19.000 0.022 0.000 0.810 67 A HN 1.010 nan 8.150 nan 0.000 0.448 68 N N -1.531 117.154 118.700 -0.025 0.000 2.270 68 N HA 0.001 4.740 4.740 -0.001 0.000 0.198 68 N C 0.530 176.133 175.510 0.156 0.000 1.117 68 N CA 0.325 53.395 53.050 0.034 0.000 0.845 68 N CB -0.638 37.851 38.487 0.002 0.000 0.980 68 N HN 0.743 nan 8.380 nan 0.000 0.486 69 H N -1.204 117.899 119.070 0.055 0.000 2.542 69 H HA 0.159 4.714 4.556 -0.001 0.000 0.283 69 H C 0.474 175.724 175.328 -0.129 0.000 1.059 69 H CA -0.485 55.552 56.048 -0.018 0.000 1.162 69 H CB 0.302 30.082 29.762 0.030 0.000 1.539 69 H HN 0.057 nan 8.280 nan 0.000 0.543 70 F N 1.809 121.740 119.950 -0.033 0.000 2.113 70 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 70 F C 2.255 177.979 175.800 -0.126 0.000 1.103 70 F CA 1.373 59.318 58.000 -0.091 0.000 1.248 70 F CB 0.163 39.125 39.000 -0.063 0.000 0.999 70 F HN 0.077 nan 8.300 nan 0.000 0.475 71 Q N 0.597 120.314 119.800 -0.138 0.000 2.079 71 Q HA -0.189 4.151 4.340 -0.001 0.000 0.200 71 Q C 2.165 178.014 176.000 -0.251 0.000 0.974 71 Q CA 1.882 57.556 55.803 -0.215 0.000 0.840 71 Q CB -0.552 28.152 28.738 -0.058 0.000 0.898 71 Q HN 0.587 nan 8.270 nan 0.000 0.430 72 E N -0.327 119.748 120.200 -0.209 0.000 2.110 72 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 72 E C 1.974 178.359 176.600 -0.359 0.000 0.988 72 E CA 0.977 57.262 56.400 -0.191 0.000 0.804 72 E CB -0.254 29.370 29.700 -0.126 0.000 0.745 72 E HN 0.460 nan 8.360 nan 0.000 0.458 73 G N 1.632 109.974 108.800 -0.763 0.000 2.421 73 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.216 73 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.216 73 G C 1.486 176.201 174.900 -0.308 0.000 1.171 73 G CA 0.899 45.454 45.100 -0.908 0.000 0.775 73 G HN 0.126 nan 8.290 nan 0.000 0.543 74 K N 0.552 120.653 120.400 -0.499 0.000 2.057 74 K HA 0.030 4.350 4.320 -0.001 0.000 0.207 74 K C 2.774 179.291 176.600 -0.137 0.000 1.049 74 K CA 1.273 57.336 56.287 -0.373 0.000 0.931 74 K CB -0.302 31.831 32.500 -0.612 0.000 0.714 74 K HN 0.211 nan 8.250 nan 0.000 0.440 75 A N 0.501 123.256 122.820 -0.109 0.000 1.898 75 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 75 A C 1.901 179.511 177.584 0.042 0.000 1.181 75 A CA 1.381 53.400 52.037 -0.030 0.000 0.620 75 A CB -1.021 17.968 19.000 -0.018 0.000 0.819 75 A HN 0.723 nan 8.150 nan 0.000 0.442 76 W N 0.321 121.592 121.300 -0.049 0.000 2.354 76 W HA -0.157 4.502 4.660 -0.001 0.000 0.315 76 W C 1.688 178.281 176.519 0.124 0.000 1.206 76 W CA 1.792 59.185 57.345 0.080 0.000 1.290 76 W CB -0.510 29.137 29.460 0.311 0.000 1.152 76 W HN 0.263 nan 8.180 nan 0.000 0.489 77 L N 0.948 122.263 121.223 0.155 0.000 2.079 77 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 77 L C 2.446 179.278 176.870 -0.063 0.000 1.081 77 L CA 2.491 57.336 54.840 0.009 0.000 0.752 77 L CB -1.075 41.067 42.059 0.138 0.000 0.896 77 L HN -0.079 nan 8.230 nan 0.000 0.433 78 S N -0.548 115.099 115.700 -0.088 0.000 2.469 78 S HA -0.088 4.382 4.470 -0.001 0.000 0.238 78 S C 1.780 176.244 174.600 -0.227 0.000 0.998 78 S CA 0.879 59.018 58.200 -0.102 0.000 0.957 78 S CB -0.682 62.475 63.200 -0.072 0.000 0.764 78 S HN 0.685 nan 8.310 nan 0.000 0.514 79 G N -0.446 108.065 108.800 -0.483 0.000 2.650 79 G HA2 0.037 3.996 3.960 -0.001 0.000 0.214 79 G HA3 0.037 3.996 3.960 -0.001 0.000 0.214 79 G C 0.668 175.040 174.900 -0.880 0.000 1.136 79 G CA 0.155 44.810 45.100 -0.742 0.000 0.789 79 G HN 0.533 nan 8.290 nan 0.000 0.536 80 F N 0.162 119.954 119.950 -0.264 0.000 2.706 80 F HA 0.467 4.994 4.527 -0.001 0.000 0.308 80 F C 1.225 177.008 175.800 -0.028 0.000 1.095 80 F CA -0.040 57.809 58.000 -0.252 0.000 1.244 80 F CB 1.051 39.753 39.000 -0.497 0.000 1.063 80 F HN 0.215 nan 8.300 nan 0.000 0.582 81 G N -0.203 108.649 108.800 0.086 0.000 2.338 81 G HA2 0.311 4.271 3.960 -0.001 0.000 0.295 81 G HA3 0.311 4.271 3.960 -0.001 0.000 0.295 81 G C -1.775 173.157 174.900 0.055 0.000 1.461 81 G CA -1.014 44.145 45.100 0.098 0.000 0.817 81 G HN -0.172 nan 8.290 nan 0.000 0.556 82 E N 0.203 120.434 120.200 0.052 0.000 2.415 82 E HA 0.321 4.670 4.350 -0.001 0.000 0.263 82 E C 0.725 177.377 176.600 0.087 0.000 0.995 82 E CA -0.187 56.244 56.400 0.052 0.000 0.915 82 E CB 0.407 30.134 29.700 0.046 0.000 0.951 82 E HN 0.411 nan 8.360 nan 0.000 0.449 83 L N 5.141 126.420 121.223 0.093 0.000 2.490 83 L HA 0.016 4.355 4.340 -0.001 0.000 0.274 83 L C 0.394 177.374 176.870 0.184 0.000 1.201 83 L CA -0.075 54.852 54.840 0.145 0.000 0.869 83 L CB 0.028 42.172 42.059 0.141 0.000 1.123 83 L HN 0.494 nan 8.230 nan 0.000 0.484 84 L N 2.638 124.012 121.223 0.251 0.000 2.464 84 L HA 0.294 4.634 4.340 -0.001 0.000 0.264 84 L C 0.607 177.720 176.870 0.406 0.000 1.199 84 L CA -0.113 54.900 54.840 0.289 0.000 0.818 84 L CB 0.833 43.085 42.059 0.322 0.000 1.102 84 L HN 0.699 nan 8.230 nan 0.000 0.473 85 T N -1.388 113.333 114.554 0.277 0.000 2.906 85 T HA 0.645 4.994 4.350 -0.001 0.000 0.295 85 T C -0.867 173.692 174.700 -0.235 0.000 1.075 85 T CA -0.854 61.340 62.100 0.157 0.000 1.005 85 T CB 2.542 71.458 68.868 0.081 0.000 1.136 85 T HN 0.524 nan 8.240 nan 0.000 0.498 86 E N 1.165 121.010 120.200 -0.591 0.000 2.263 86 E HA 0.471 4.821 4.350 -0.001 0.000 0.268 86 E C -0.296 176.094 176.600 -0.350 0.000 0.884 86 E CA -0.297 55.688 56.400 -0.691 0.000 0.766 86 E CB 1.096 29.955 29.700 -1.403 0.000 1.196 86 E HN 0.738 nan 8.360 nan 0.000 0.416 87 N N 4.270 122.849 118.700 -0.202 0.000 2.721 87 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 87 N C -0.821 174.651 175.510 -0.063 0.000 1.072 87 N CA 1.464 54.451 53.050 -0.106 0.000 0.710 87 N CB -0.933 37.502 38.487 -0.087 0.000 0.993 87 N HN 0.754 nan 8.380 nan 0.000 0.547 88 D N -2.578 117.789 120.400 -0.056 0.000 3.028 88 D HA -0.193 4.447 4.640 -0.001 0.000 0.207 88 D C -0.677 175.637 176.300 0.024 0.000 1.100 88 D CA 1.366 55.360 54.000 -0.010 0.000 0.995 88 D CB -0.745 40.054 40.800 -0.001 0.000 1.108 88 D HN 0.612 nan 8.370 nan 0.000 0.421 89 E N 0.905 121.120 120.200 0.024 0.000 2.191 89 E HA 0.242 4.591 4.350 -0.001 0.000 0.278 89 E C 0.810 177.544 176.600 0.223 0.000 0.972 89 E CA -0.314 56.151 56.400 0.109 0.000 0.804 89 E CB 1.169 30.938 29.700 0.115 0.000 1.110 89 E HN 0.172 nan 8.360 nan 0.000 0.394 90 D N 1.248 121.799 120.400 0.251 0.000 2.358 90 D HA -0.045 4.594 4.640 -0.001 0.000 0.224 90 D C 0.226 176.763 176.300 0.395 0.000 1.123 90 D CA 0.031 54.224 54.000 0.322 0.000 0.833 90 D CB 0.184 41.108 40.800 0.207 0.000 0.946 90 D HN 0.449 nan 8.370 nan 0.000 0.505 91 Q N -1.820 118.249 119.800 0.448 0.000 2.630 91 Q HA 0.710 5.050 4.340 -0.001 0.000 0.295 91 Q C -1.968 174.289 176.000 0.428 0.000 0.944 91 Q CA -1.434 54.644 55.803 0.458 0.000 0.766 91 Q CB 1.401 30.439 28.738 0.501 0.000 1.471 91 Q HN -0.012 nan 8.270 nan 0.000 0.416 92 A N 0.746 123.717 122.820 0.252 0.000 2.435 92 A HA 0.675 4.995 4.320 -0.001 0.000 0.304 92 A C -2.224 175.179 177.584 -0.301 0.000 1.064 92 A CA -0.590 51.412 52.037 -0.059 0.000 0.727 92 A CB 1.542 20.333 19.000 -0.348 0.000 1.284 92 A HN 0.662 nan 8.150 nan 0.000 0.415 93 Y N 1.114 121.125 120.300 -0.481 0.000 2.331 93 Y HA 0.664 5.213 4.550 -0.001 0.000 0.338 93 Y C -1.532 174.046 175.900 -0.537 0.000 0.992 93 Y CA -1.218 56.507 58.100 -0.625 0.000 1.121 93 Y CB 1.023 39.155 38.460 -0.547 0.000 1.184 93 Y HN 0.475 nan 8.280 nan 0.000 0.469 94 F N 8.902 128.354 119.950 -0.829 0.000 2.325 94 F HA 0.343 4.870 4.527 -0.001 0.000 0.369 94 F C -1.538 173.764 175.800 -0.830 0.000 1.095 94 F CA -2.094 55.589 58.000 -0.529 0.000 1.082 94 F CB 1.305 40.246 39.000 -0.098 0.000 1.289 94 F HN 0.490 nan 8.300 nan 0.000 0.462 95 P HA -0.244 nan 4.420 nan 0.000 0.218 95 P C 1.798 179.003 177.300 -0.158 0.000 1.148 95 P CA 1.321 64.254 63.100 -0.278 0.000 0.822 95 P CB 0.067 31.795 31.700 0.047 0.000 0.784 96 F N 0.176 119.934 119.950 -0.320 0.000 2.186 96 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 96 F C 1.590 177.082 175.800 -0.514 0.000 1.090 96 F CA 1.360 59.095 58.000 -0.441 0.000 1.307 96 F CB -0.540 38.089 39.000 -0.619 0.000 1.019 96 F HN -0.282 nan 8.300 nan 0.000 0.489 97 F N 0.028 119.812 119.950 -0.278 0.000 2.765 97 F HA 0.179 4.706 4.527 -0.001 0.000 0.302 97 F C 0.984 176.638 175.800 -0.245 0.000 1.111 97 F CA 0.055 57.847 58.000 -0.346 0.000 1.359 97 F CB -1.409 37.396 39.000 -0.326 0.000 1.097 97 F HN -0.077 nan 8.300 nan 0.000 0.577 98 N N 1.284 119.895 118.700 -0.149 0.000 2.686 98 N HA -0.210 4.530 4.740 -0.001 0.000 0.261 98 N C -0.750 174.736 175.510 -0.039 0.000 1.001 98 N CA 0.709 53.705 53.050 -0.090 0.000 0.764 98 N CB -0.787 37.725 38.487 0.043 0.000 0.898 98 N HN 0.394 nan 8.380 nan 0.000 0.544 99 A N 1.049 123.736 122.820 -0.222 0.000 2.498 99 A HA 0.682 5.002 4.320 -0.001 0.000 0.298 99 A C -1.279 176.131 177.584 -0.290 0.000 1.075 99 A CA -0.613 51.373 52.037 -0.086 0.000 0.714 99 A CB 1.042 20.067 19.000 0.040 0.000 1.299 99 A HN 0.236 nan 8.150 nan 0.000 0.407 100 Y N 0.667 120.858 120.300 -0.182 0.000 2.387 100 Y HA 0.623 5.173 4.550 -0.001 0.000 0.336 100 Y C 0.688 176.319 175.900 -0.448 0.000 1.067 100 Y CA 0.137 57.905 58.100 -0.553 0.000 1.114 100 Y CB 2.350 40.015 38.460 -1.325 0.000 1.208 100 Y HN 0.604 nan 8.280 nan 0.000 0.458 101 S N 1.864 117.516 115.700 -0.079 0.000 2.548 101 S HA 0.750 5.219 4.470 -0.001 0.000 0.286 101 S C -1.085 173.692 174.600 0.295 0.000 1.098 101 S CA -0.803 57.495 58.200 0.163 0.000 0.930 101 S CB 1.109 64.401 63.200 0.154 0.000 1.070 101 S HN 0.815 nan 8.310 nan 0.000 0.480 102 C N 0.774 120.147 119.300 0.121 0.000 3.080 102 C HA 0.952 5.411 4.460 -0.001 0.000 0.307 102 C C -1.907 172.945 174.990 -0.230 0.000 1.311 102 C CA -0.937 58.128 59.018 0.078 0.000 1.533 102 C CB 0.009 27.822 27.740 0.120 0.000 1.970 102 C HN 0.816 nan 8.230 nan 0.000 0.467 103 Y N -0.433 119.864 120.300 -0.004 0.000 2.513 103 Y HA 0.791 5.340 4.550 -0.001 0.000 0.340 103 Y C -0.135 175.823 175.900 0.097 0.000 1.055 103 Y CA -0.820 57.296 58.100 0.027 0.000 1.020 103 Y CB 1.926 40.337 38.460 -0.081 0.000 1.301 103 Y HN 0.837 nan 8.280 nan 0.000 0.453 104 V N 1.707 121.787 119.914 0.276 0.000 3.114 104 V HA 0.496 4.616 4.120 -0.001 0.000 0.308 104 V C -1.369 174.839 176.094 0.191 0.000 1.168 104 V CA -0.754 61.678 62.300 0.218 0.000 1.015 104 V CB 2.323 34.267 31.823 0.201 0.000 1.050 104 V HN 0.857 nan 8.190 nan 0.000 0.433 105 E N 2.599 122.869 120.200 0.117 0.000 2.216 105 E HA 0.408 4.757 4.350 -0.001 0.000 0.279 105 E C -1.100 175.427 176.600 -0.121 0.000 0.997 105 E CA -0.658 55.763 56.400 0.035 0.000 0.817 105 E CB 1.356 31.062 29.700 0.010 0.000 1.096 105 E HN 0.860 nan 8.360 nan 0.000 0.393 106 D N 3.349 123.608 120.400 -0.234 0.000 2.466 106 D HA 0.183 4.823 4.640 -0.001 0.000 0.262 106 D C -1.921 174.060 176.300 -0.530 0.000 1.177 106 D CA -1.978 51.584 54.000 -0.730 0.000 1.035 106 D CB 0.189 40.568 40.800 -0.702 0.000 1.105 106 D HN 0.164 nan 8.370 nan 0.000 0.551 107 P HA -0.017 nan 4.420 nan 0.000 0.221 107 P C 0.750 177.944 177.300 -0.176 0.000 1.145 107 P CA 1.132 64.041 63.100 -0.318 0.000 0.795 107 P CB 0.145 31.685 31.700 -0.266 0.000 0.775 108 S N -2.026 113.588 115.700 -0.143 0.000 2.575 108 S HA 0.289 4.759 4.470 -0.001 0.000 0.215 108 S C 1.561 176.142 174.600 -0.031 0.000 0.966 108 S CA 0.591 58.763 58.200 -0.047 0.000 0.911 108 S CB -0.445 62.766 63.200 0.018 0.000 0.780 108 S HN 0.309 nan 8.310 nan 0.000 0.514 109 G N 2.341 111.097 108.800 -0.074 0.000 2.157 109 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.248 109 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.248 109 G C -0.200 174.720 174.900 0.032 0.000 0.979 109 G CA -0.448 44.591 45.100 -0.102 0.000 0.650 109 G HN 0.443 nan 8.290 nan 0.000 0.529 110 N N 0.216 119.014 118.700 0.162 0.000 2.412 110 N HA 0.205 4.945 4.740 -0.001 0.000 0.254 110 N C 0.631 176.285 175.510 0.240 0.000 1.232 110 N CA 0.408 53.641 53.050 0.305 0.000 0.880 110 N CB 0.531 39.224 38.487 0.343 0.000 1.076 110 N HN 0.360 nan 8.380 nan 0.000 0.458 111 I N 3.551 124.299 120.570 0.297 0.000 2.281 111 I HA 0.147 4.317 4.170 -0.001 0.000 0.293 111 I C 0.024 176.380 176.117 0.399 0.000 1.085 111 I CA -0.338 61.148 61.300 0.309 0.000 1.257 111 I CB 0.317 38.453 38.000 0.228 0.000 1.430 111 I HN 0.157 nan 8.210 nan 0.000 0.489 112 I N 6.410 127.171 120.570 0.318 0.000 2.304 112 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 112 I C 0.266 176.498 176.117 0.193 0.000 1.018 112 I CA -0.217 61.240 61.300 0.263 0.000 1.260 112 I CB 1.054 39.226 38.000 0.287 0.000 1.390 112 I HN 0.640 nan 8.210 nan 0.000 0.475 113 E N 7.065 127.310 120.200 0.075 0.000 2.212 113 E HA 0.554 4.904 4.350 -0.001 0.000 0.268 113 E C -1.504 175.050 176.600 -0.076 0.000 0.902 113 E CA -0.706 55.581 56.400 -0.189 0.000 0.779 113 E CB 1.908 31.416 29.700 -0.319 0.000 1.172 113 E HN 0.482 nan 8.360 nan 0.000 0.409 114 L N 5.677 126.862 121.223 -0.062 0.000 2.282 114 L HA 0.509 4.848 4.340 -0.001 0.000 0.288 114 L C -0.032 176.875 176.870 0.062 0.000 1.033 114 L CA -0.717 54.152 54.840 0.048 0.000 0.807 114 L CB 1.201 43.320 42.059 0.099 0.000 1.209 114 L HN 0.580 nan 8.230 nan 0.000 0.423 115 I N 2.406 123.012 120.570 0.060 0.000 2.406 115 I HA 0.288 4.458 4.170 -0.001 0.000 0.290 115 I C -0.291 175.894 176.117 0.113 0.000 0.999 115 I CA -0.020 61.323 61.300 0.071 0.000 1.124 115 I CB 1.879 39.859 38.000 -0.034 0.000 1.289 115 I HN 0.536 nan 8.210 nan 0.000 0.441 116 S N 7.837 123.635 115.700 0.164 0.000 2.528 116 S HA 0.470 4.940 4.470 -0.001 0.000 0.303 116 S C -0.253 174.419 174.600 0.121 0.000 1.123 116 S CA -0.764 57.539 58.200 0.171 0.000 1.138 116 S CB 0.146 63.520 63.200 0.290 0.000 0.984 116 S HN 0.636 nan 8.310 nan 0.000 0.474 117 R N 3.310 123.859 120.500 0.081 0.000 2.316 117 R HA 0.191 4.531 4.340 -0.001 0.000 0.314 117 R C 0.965 177.317 176.300 0.086 0.000 1.069 117 R CA -0.553 55.589 56.100 0.071 0.000 0.959 117 R CB 0.478 30.808 30.300 0.049 0.000 0.987 117 R HN 0.597 nan 8.270 nan 0.000 0.446 118 Q N 1.641 121.508 119.800 0.112 0.000 2.230 118 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 118 Q C 0.930 176.978 176.000 0.080 0.000 0.963 118 Q CA 1.620 57.499 55.803 0.127 0.000 0.866 118 Q CB 0.356 29.207 28.738 0.190 0.000 0.931 118 Q HN 0.653 nan 8.270 nan 0.000 0.452 119 Q N -1.754 118.083 119.800 0.062 0.000 2.245 119 Q HA 0.298 4.638 4.340 -0.001 0.000 0.250 119 Q C 0.775 176.793 176.000 0.030 0.000 0.830 119 Q CA 0.385 56.212 55.803 0.040 0.000 0.950 119 Q CB 0.928 29.686 28.738 0.034 0.000 1.124 119 Q HN 0.169 nan 8.270 nan 0.000 0.502 120 A N 0.510 123.352 122.820 0.036 0.000 2.415 120 A HA 0.615 4.935 4.320 -0.001 0.000 0.248 120 A C 0.389 177.986 177.584 0.021 0.000 1.299 120 A CA 0.167 52.222 52.037 0.031 0.000 0.899 120 A CB 0.243 19.274 19.000 0.051 0.000 0.997 120 A HN 0.194 nan 8.150 nan 0.000 0.506 121 A N 0.573 123.405 122.820 0.020 0.000 2.498 121 A HA 0.796 5.115 4.320 -0.001 0.000 0.298 121 A C -3.061 174.520 177.584 -0.006 0.000 1.075 121 A CA -1.718 50.323 52.037 0.007 0.000 0.714 121 A CB 1.137 20.148 19.000 0.018 0.000 1.299 121 A HN 0.114 nan 8.150 nan 0.000 0.407 122 P HA 0.359 nan 4.420 nan 0.000 0.276 122 P C -0.653 176.610 177.300 -0.062 0.000 1.244 122 P CA -0.201 62.879 63.100 -0.034 0.000 0.801 122 P CB 0.893 32.571 31.700 -0.037 0.000 1.006 123 V N 3.034 122.914 119.914 -0.057 0.000 2.385 123 V HA 0.170 4.289 4.120 -0.001 0.000 0.269 123 V C 0.494 176.532 176.094 -0.095 0.000 1.043 123 V CA -0.276 61.975 62.300 -0.081 0.000 0.906 123 V CB 0.228 32.028 31.823 -0.039 0.000 0.995 123 V HN 0.318 nan 8.190 nan 0.000 0.467 124 L N 4.433 125.550 121.223 -0.178 0.000 2.277 124 L HA 0.427 4.767 4.340 -0.001 0.000 0.284 124 L C 0.088 176.941 176.870 -0.028 0.000 1.028 124 L CA -0.504 54.269 54.840 -0.112 0.000 0.835 124 L CB 1.242 43.220 42.059 -0.135 0.000 1.215 124 L HN 0.510 nan 8.230 nan 0.000 0.425 125 D N 5.539 125.947 120.400 0.014 0.000 2.551 125 D HA 0.180 4.820 4.640 -0.001 0.000 0.223 125 D C -0.310 176.035 176.300 0.075 0.000 1.144 125 D CA 0.095 54.124 54.000 0.048 0.000 1.025 125 D CB 0.125 40.941 40.800 0.027 0.000 1.085 125 D HN 0.576 nan 8.370 nan 0.000 0.506 126 K N 0.335 120.822 120.400 0.144 0.000 2.607 126 K HA 0.581 4.901 4.320 -0.001 0.000 0.287 126 K C -3.214 173.484 176.600 0.163 0.000 0.996 126 K CA -1.694 54.664 56.287 0.120 0.000 0.876 126 K CB 0.611 33.163 32.500 0.086 0.000 1.496 126 K HN -0.219 nan 8.250 nan 0.000 0.415 127 P HA 0.092 nan 4.420 nan 0.000 0.271 127 P C -0.995 176.195 177.300 -0.184 0.000 1.216 127 P CA -0.263 62.819 63.100 -0.030 0.000 0.776 127 P CB 0.203 31.883 31.700 -0.034 0.000 0.881 128 F N 2.656 122.255 119.950 -0.585 0.000 2.459 128 F HA 0.381 4.908 4.527 -0.001 0.000 0.346 128 F C 0.519 176.069 175.800 -0.418 0.000 1.128 128 F CA 0.918 58.463 58.000 -0.758 0.000 1.268 128 F CB 0.525 39.023 39.000 -0.836 0.000 1.161 128 F HN 0.476 nan 8.300 nan 0.000 0.583 129 S N 3.269 118.090 115.700 -1.465 0.000 2.727 129 S HA 0.624 5.094 4.470 -0.001 0.000 0.278 129 S C 0.184 173.843 174.600 -1.569 0.000 1.186 129 S CA -0.455 57.035 58.200 -1.183 0.000 0.836 129 S CB 0.724 63.620 63.200 -0.506 0.000 1.186 129 S HN 1.114 nan 8.310 nan 0.000 0.499 130 A N 0.326 122.583 122.820 -0.939 0.000 2.131 130 A HA 0.005 4.325 4.320 -0.001 0.000 0.220 130 A C 1.197 178.518 177.584 -0.440 0.000 1.158 130 A CA 1.767 53.423 52.037 -0.636 0.000 0.665 130 A CB -0.972 18.031 19.000 0.006 0.000 0.795 130 A HN 0.749 nan 8.150 nan 0.000 0.460 131 D N -0.581 119.607 120.400 -0.355 0.000 2.340 131 D HA 0.009 4.649 4.640 -0.001 0.000 0.220 131 D C 0.823 176.952 176.300 -0.285 0.000 1.039 131 D CA 0.421 54.302 54.000 -0.198 0.000 0.866 131 D CB 0.176 40.949 40.800 -0.045 0.000 0.913 131 D HN 0.369 nan 8.370 nan 0.000 0.523 132 Q N 0.193 119.714 119.800 -0.466 0.000 2.188 132 Q HA 0.220 4.560 4.340 -0.001 0.000 0.212 132 Q C 0.332 176.245 176.000 -0.146 0.000 0.846 132 Q CA -0.171 55.457 55.803 -0.291 0.000 0.989 132 Q CB 0.849 29.406 28.738 -0.301 0.000 1.114 132 Q HN 0.313 nan 8.270 nan 0.000 0.488 133 L N 0.975 122.075 121.223 -0.205 0.000 2.367 133 L HA 0.166 4.506 4.340 -0.001 0.000 0.275 133 L C 1.390 178.224 176.870 -0.059 0.000 1.129 133 L CA -0.092 54.707 54.840 -0.069 0.000 0.839 133 L CB 0.535 42.537 42.059 -0.096 0.000 1.133 133 L HN 0.041 nan 8.230 nan 0.000 0.453 134 L N 1.913 123.130 121.223 -0.010 0.000 2.221 134 L HA 0.148 4.488 4.340 -0.001 0.000 0.202 134 L C 0.729 177.576 176.870 -0.040 0.000 1.074 134 L CA 0.406 55.233 54.840 -0.022 0.000 0.795 134 L CB 0.035 42.093 42.059 -0.002 0.000 0.960 134 L HN 0.876 nan 8.230 nan 0.000 0.458 135 S N -1.672 114.006 115.700 -0.038 0.000 2.656 135 S HA 0.354 4.823 4.470 -0.001 0.000 0.265 135 S C -0.910 173.658 174.600 -0.054 0.000 1.110 135 S CA -0.954 57.214 58.200 -0.053 0.000 0.821 135 S CB 0.881 64.049 63.200 -0.054 0.000 1.099 135 S HN -0.003 nan 8.310 nan 0.000 0.471 136 I N 1.942 122.469 120.570 -0.073 0.000 2.452 136 I HA 0.393 4.563 4.170 -0.001 0.000 0.287 136 I C 1.524 177.591 176.117 -0.083 0.000 1.079 136 I CA 0.149 61.399 61.300 -0.084 0.000 1.387 136 I CB 0.880 38.815 38.000 -0.109 0.000 1.404 136 I HN 1.015 nan 8.210 nan 0.000 0.522 137 G N 5.410 114.158 108.800 -0.087 0.000 2.719 137 G HA2 0.156 4.115 3.960 -0.001 0.000 0.211 137 G HA3 0.156 4.115 3.960 -0.001 0.000 0.211 137 G C 0.338 175.180 174.900 -0.097 0.000 1.140 137 G CA 0.111 45.159 45.100 -0.087 0.000 0.790 137 G HN 0.634 nan 8.290 nan 0.000 0.529 138 E N -0.957 119.162 120.200 -0.135 0.000 2.372 138 E HA 0.550 4.900 4.350 -0.001 0.000 0.279 138 E C -2.041 174.457 176.600 -0.170 0.000 0.946 138 E CA -0.750 55.570 56.400 -0.134 0.000 0.769 138 E CB 2.944 32.520 29.700 -0.208 0.000 1.230 138 E HN 0.052 nan 8.360 nan 0.000 0.442 139 I N 2.182 122.697 120.570 -0.092 0.000 2.752 139 I HA 0.231 4.401 4.170 -0.001 0.000 0.295 139 I C -1.492 174.643 176.117 0.030 0.000 1.219 139 I CA -0.631 60.616 61.300 -0.089 0.000 1.030 139 I CB 1.832 39.779 38.000 -0.089 0.000 1.259 139 I HN 0.521 nan 8.210 nan 0.000 0.423 140 N N 7.793 126.536 118.700 0.070 0.000 2.513 140 N HA 0.154 4.894 4.740 -0.001 0.000 0.268 140 N C -1.016 174.629 175.510 0.225 0.000 1.180 140 N CA -0.135 53.059 53.050 0.239 0.000 0.948 140 N CB 1.457 40.154 38.487 0.350 0.000 1.083 140 N HN 0.464 nan 8.380 nan 0.000 0.455 141 I N 2.262 122.970 120.570 0.230 0.000 2.442 141 I HA 0.114 4.284 4.170 -0.001 0.000 0.279 141 I C -0.060 176.161 176.117 0.174 0.000 1.081 141 I CA -0.363 61.040 61.300 0.172 0.000 1.197 141 I CB 0.017 38.093 38.000 0.126 0.000 1.394 141 I HN 0.419 nan 8.210 nan 0.000 0.488 142 T N 3.946 118.609 114.554 0.182 0.000 2.738 142 T HA 0.355 4.705 4.350 -0.001 0.000 0.298 142 T C 0.433 175.170 174.700 0.061 0.000 0.962 142 T CA -0.052 62.126 62.100 0.129 0.000 0.972 142 T CB 1.288 70.246 68.868 0.149 0.000 0.928 142 T HN 0.579 nan 8.240 nan 0.000 0.474 143 T N 0.626 115.200 114.554 0.032 0.000 2.906 143 T HA 0.410 4.760 4.350 -0.001 0.000 0.295 143 T C 1.284 175.978 174.700 -0.009 0.000 1.075 143 T CA -0.606 61.503 62.100 0.015 0.000 1.005 143 T CB 1.262 70.145 68.868 0.026 0.000 1.136 143 T HN 0.416 nan 8.240 nan 0.000 0.498 144 S N 1.451 117.143 115.700 -0.013 0.000 2.562 144 S HA 0.160 4.630 4.470 -0.001 0.000 0.221 144 S C 0.301 174.891 174.600 -0.017 0.000 0.975 144 S CA 0.085 58.272 58.200 -0.022 0.000 0.918 144 S CB 0.020 63.206 63.200 -0.023 0.000 0.772 144 S HN 0.700 nan 8.310 nan 0.000 0.531 145 D N 0.537 120.932 120.400 -0.009 0.000 2.337 145 D HA 0.281 4.920 4.640 -0.001 0.000 0.238 145 D C 0.696 176.995 176.300 -0.002 0.000 1.331 145 D CA -0.322 53.673 54.000 -0.008 0.000 0.967 145 D CB 1.394 42.191 40.800 -0.005 0.000 1.382 145 D HN -0.060 nan 8.370 nan 0.000 0.549 146 V N 2.924 122.834 119.914 -0.006 0.000 2.295 146 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 146 V C 2.379 178.474 176.094 0.001 0.000 1.049 146 V CA 2.152 64.451 62.300 -0.001 0.000 1.024 146 V CB -0.276 31.540 31.823 -0.012 0.000 0.648 146 V HN 0.600 nan 8.190 nan 0.000 0.447 147 E N -0.087 120.111 120.200 -0.004 0.000 2.058 147 E HA -0.327 4.023 4.350 -0.001 0.000 0.194 147 E C 2.325 178.927 176.600 0.003 0.000 0.997 147 E CA 1.863 58.262 56.400 -0.002 0.000 0.801 147 E CB -0.200 29.496 29.700 -0.006 0.000 0.746 147 E HN 0.689 nan 8.360 nan 0.000 0.450 148 Q N 0.018 119.819 119.800 0.002 0.000 2.061 148 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 148 Q C 2.087 178.093 176.000 0.010 0.000 0.984 148 Q CA 1.699 57.505 55.803 0.005 0.000 0.846 148 Q CB -0.241 28.499 28.738 0.003 0.000 0.902 148 Q HN 0.363 nan 8.270 nan 0.000 0.421 149 A N 0.784 123.612 122.820 0.013 0.000 1.877 149 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 149 A C 2.303 179.901 177.584 0.024 0.000 1.186 149 A CA 1.795 53.844 52.037 0.021 0.000 0.620 149 A CB -1.047 17.969 19.000 0.027 0.000 0.822 149 A HN 0.579 nan 8.150 nan 0.000 0.443 150 A N -1.045 121.789 122.820 0.022 0.000 1.933 150 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 150 A C 2.303 179.900 177.584 0.021 0.000 1.175 150 A CA 2.311 54.363 52.037 0.026 0.000 0.628 150 A CB -1.248 17.765 19.000 0.021 0.000 0.814 150 A HN 0.445 nan 8.150 nan 0.000 0.444 151 T N -0.290 114.273 114.554 0.015 0.000 2.708 151 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 151 T C 2.058 176.765 174.700 0.012 0.000 1.037 151 T CA 1.581 63.688 62.100 0.012 0.000 1.146 151 T CB -0.233 68.640 68.868 0.008 0.000 0.865 151 T HN 0.519 nan 8.240 nan 0.000 0.435 152 R N 0.470 120.978 120.500 0.012 0.000 2.115 152 R HA 0.109 4.449 4.340 -0.001 0.000 0.230 152 R C 2.408 178.715 176.300 0.012 0.000 1.111 152 R CA 0.826 56.932 56.100 0.011 0.000 0.976 152 R CB -0.448 29.858 30.300 0.011 0.000 0.870 152 R HN 0.359 nan 8.270 nan 0.000 0.445 153 L N 0.567 121.800 121.223 0.017 0.000 2.201 153 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 153 L C 2.538 179.417 176.870 0.016 0.000 1.105 153 L CA 1.193 56.044 54.840 0.019 0.000 0.775 153 L CB -0.252 41.825 42.059 0.030 0.000 0.913 153 L HN 0.151 nan 8.230 nan 0.000 0.440 154 K N 0.144 120.555 120.400 0.017 0.000 2.076 154 K HA -0.148 4.171 4.320 -0.001 0.000 0.204 154 K C 2.019 178.625 176.600 0.009 0.000 1.051 154 K CA 0.972 57.268 56.287 0.015 0.000 0.949 154 K CB 0.073 32.583 32.500 0.017 0.000 0.726 154 K HN 0.285 nan 8.250 nan 0.000 0.443 155 Q N -0.505 119.299 119.800 0.008 0.000 2.439 155 Q HA -0.089 4.251 4.340 -0.001 0.000 0.211 155 Q C 1.316 177.318 176.000 0.003 0.000 0.978 155 Q CA 1.007 56.813 55.803 0.005 0.000 0.897 155 Q CB 0.099 28.840 28.738 0.005 0.000 0.956 155 Q HN 0.331 nan 8.270 nan 0.000 0.483 156 A N 0.340 123.162 122.820 0.003 0.000 2.308 156 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 156 A C 0.067 177.649 177.584 -0.003 0.000 1.216 156 A CA -0.023 52.013 52.037 -0.001 0.000 0.864 156 A CB 0.323 19.323 19.000 -0.000 0.000 0.902 156 A HN 0.337 nan 8.150 nan 0.000 0.499 157 E N -1.726 118.474 120.200 -0.001 0.000 3.057 157 E HA -0.160 4.190 4.350 -0.001 0.000 0.296 157 E C -1.050 175.547 176.600 -0.005 0.000 0.943 157 E CA 0.298 56.696 56.400 -0.003 0.000 0.965 157 E CB -2.033 27.663 29.700 -0.007 0.000 1.485 157 E HN 0.421 nan 8.360 nan 0.000 0.417 158 L N 1.286 122.509 121.223 -0.000 0.000 2.379 158 L HA 0.379 4.719 4.340 -0.001 0.000 0.269 158 L C -1.771 175.105 176.870 0.010 0.000 1.084 158 L CA -1.762 53.077 54.840 -0.001 0.000 0.802 158 L CB 0.006 42.067 42.059 0.003 0.000 1.175 158 L HN -0.179 nan 8.230 nan 0.000 0.448 159 P HA 0.136 nan 4.420 nan 0.000 0.269 159 P C -1.147 176.186 177.300 0.055 0.000 1.263 159 P CA 0.058 63.175 63.100 0.029 0.000 0.813 159 P CB 0.487 32.201 31.700 0.024 0.000 0.868 160 V N 5.049 124.993 119.914 0.051 0.000 2.623 160 V HA 0.271 4.391 4.120 -0.001 0.000 0.304 160 V C 0.242 176.365 176.094 0.049 0.000 1.054 160 V CA -0.690 61.645 62.300 0.058 0.000 0.882 160 V CB 2.460 34.310 31.823 0.046 0.000 1.002 160 V HN 0.312 nan 8.190 nan 0.000 0.424 161 K N 4.790 125.223 120.400 0.054 0.000 2.257 161 K HA 0.445 4.764 4.320 -0.001 0.000 0.270 161 K C 0.807 177.423 176.600 0.027 0.000 1.098 161 K CA -0.355 55.956 56.287 0.040 0.000 0.943 161 K CB 1.140 33.667 32.500 0.045 0.000 1.316 161 K HN 0.553 nan 8.250 nan 0.000 0.447 162 L N 1.872 123.108 121.223 0.021 0.000 2.129 162 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 162 L C 2.010 178.884 176.870 0.006 0.000 1.087 162 L CA 1.400 56.248 54.840 0.013 0.000 0.757 162 L CB -0.323 41.742 42.059 0.011 0.000 0.896 162 L HN 0.709 nan 8.230 nan 0.000 0.434 163 D N -0.886 119.518 120.400 0.006 0.000 2.317 163 D HA -0.194 4.445 4.640 -0.001 0.000 0.211 163 D C 1.627 177.924 176.300 -0.006 0.000 0.966 163 D CA 0.706 54.706 54.000 -0.000 0.000 0.876 163 D CB -0.115 40.686 40.800 0.002 0.000 0.927 163 D HN 0.484 nan 8.370 nan 0.000 0.519 164 Q N -0.212 119.586 119.800 -0.004 0.000 2.392 164 Q HA 0.129 4.469 4.340 -0.001 0.000 0.203 164 Q C 0.378 176.360 176.000 -0.030 0.000 0.917 164 Q CA -0.227 55.566 55.803 -0.016 0.000 0.939 164 Q CB 0.906 29.640 28.738 -0.006 0.000 1.063 164 Q HN 0.258 nan 8.270 nan 0.000 0.516 165 I N 2.502 123.060 120.570 -0.020 0.000 2.533 165 I HA -0.009 4.160 4.170 -0.001 0.000 0.284 165 I C 0.299 176.391 176.117 -0.040 0.000 1.109 165 I CA 0.431 61.715 61.300 -0.027 0.000 1.412 165 I CB 0.429 38.423 38.000 -0.010 0.000 1.396 165 I HN 0.001 nan 8.210 nan 0.000 0.543 166 E N 9.132 129.296 120.200 -0.060 0.000 2.035 166 E HA 0.261 4.610 4.350 -0.001 0.000 0.271 166 E C -1.722 174.842 176.600 -0.060 0.000 0.953 166 E CA -1.851 54.510 56.400 -0.066 0.000 0.777 166 E CB 1.214 30.859 29.700 -0.091 0.000 1.104 166 E HN 0.319 nan 8.360 nan 0.000 0.408 167 P HA -0.100 nan 4.420 nan 0.000 0.223 167 P C 0.677 177.946 177.300 -0.052 0.000 1.144 167 P CA 0.868 63.943 63.100 -0.041 0.000 0.783 167 P CB 0.460 32.140 31.700 -0.033 0.000 0.771 168 A N -1.426 121.358 122.820 -0.061 0.000 2.430 168 A HA 0.547 4.866 4.320 -0.001 0.000 0.243 168 A C 1.085 178.615 177.584 -0.090 0.000 1.254 168 A CA 0.370 52.365 52.037 -0.070 0.000 0.914 168 A CB -0.185 18.778 19.000 -0.062 0.000 0.998 168 A HN 0.272 nan 8.150 nan 0.000 0.515 169 G N -1.187 107.554 108.800 -0.099 0.000 3.015 169 G HA2 0.520 4.479 3.960 -0.001 0.000 0.281 169 G HA3 0.520 4.479 3.960 -0.001 0.000 0.281 169 G C -1.238 173.578 174.900 -0.140 0.000 1.386 169 G CA -0.679 44.344 45.100 -0.128 0.000 0.959 169 G HN 0.212 nan 8.290 nan 0.000 0.522 170 L N 0.959 122.073 121.223 -0.182 0.000 2.331 170 L HA 0.425 4.765 4.340 -0.001 0.000 0.278 170 L C -0.379 176.308 176.870 -0.305 0.000 1.106 170 L CA -0.559 54.169 54.840 -0.188 0.000 0.824 170 L CB 0.730 42.687 42.059 -0.169 0.000 1.142 170 L HN 0.403 nan 8.230 nan 0.000 0.443 171 N N 5.034 123.619 118.700 -0.192 0.000 2.399 171 N HA 0.274 5.014 4.740 -0.001 0.000 0.280 171 N C -1.409 174.099 175.510 -0.003 0.000 1.008 171 N CA -0.437 52.507 53.050 -0.178 0.000 0.894 171 N CB 1.277 39.735 38.487 -0.048 0.000 1.273 171 N HN 0.307 nan 8.380 nan 0.000 0.486 172 F N 2.513 122.526 119.950 0.106 0.000 2.438 172 F HA 0.303 4.830 4.527 -0.001 0.000 0.360 172 F C 0.695 176.713 175.800 0.364 0.000 1.118 172 F CA -0.516 57.645 58.000 0.268 0.000 1.164 172 F CB 0.221 39.355 39.000 0.223 0.000 1.131 172 F HN 0.216 nan 8.300 nan 0.000 0.527 173 I N 3.478 124.373 120.570 0.541 0.000 2.328 173 I HA 0.665 4.834 4.170 -0.001 0.000 0.287 173 I C 0.536 176.798 176.117 0.241 0.000 1.012 173 I CA -0.149 61.353 61.300 0.337 0.000 1.195 173 I CB 0.556 38.673 38.000 0.195 0.000 1.350 173 I HN 0.696 nan 8.210 nan 0.000 0.464 174 G N 6.279 115.146 108.800 0.112 0.000 2.320 174 G HA2 0.284 4.243 3.960 -0.001 0.000 0.274 174 G HA3 0.284 4.243 3.960 -0.001 0.000 0.274 174 G C -1.836 172.771 174.900 -0.489 0.000 1.324 174 G CA -0.303 44.620 45.100 -0.296 0.000 0.957 174 G HN 0.671 nan 8.290 nan 0.000 0.481 175 D N -2.023 117.870 120.400 -0.845 0.000 2.809 175 D HA 0.447 5.086 4.640 -0.001 0.000 0.336 175 D C 0.619 176.661 176.300 -0.430 0.000 1.367 175 D CA 0.395 54.088 54.000 -0.512 0.000 0.815 175 D CB 0.114 40.856 40.800 -0.097 0.000 1.381 175 D HN 1.073 nan 8.370 nan 0.000 0.471 176 Q N -0.746 118.991 119.800 -0.105 0.000 1.959 176 Q HA -0.290 4.049 4.340 -0.001 0.000 0.375 176 Q C -0.184 175.810 176.000 -0.010 0.000 0.685 176 Q CA 2.396 58.169 55.803 -0.050 0.000 0.942 176 Q CB -1.540 27.145 28.738 -0.087 0.000 2.698 176 Q HN 0.812 nan 8.270 nan 0.000 0.782 177 D N 0.070 120.424 120.400 -0.077 0.000 2.479 177 D HA 0.363 5.003 4.640 -0.001 0.000 0.218 177 D C -0.403 175.852 176.300 -0.076 0.000 1.177 177 D CA -0.048 53.935 54.000 -0.027 0.000 0.830 177 D CB 0.359 41.144 40.800 -0.025 0.000 1.014 177 D HN 0.161 nan 8.370 nan 0.000 0.503 178 L N 0.332 121.420 121.223 -0.225 0.000 2.406 178 L HA 0.641 4.980 4.340 -0.001 0.000 0.272 178 L C -2.060 174.571 176.870 -0.399 0.000 0.980 178 L CA -0.716 54.001 54.840 -0.204 0.000 0.831 178 L CB 1.514 43.472 42.059 -0.168 0.000 1.253 178 L HN -0.163 nan 8.230 nan 0.000 0.406 179 F N 4.988 124.882 119.950 -0.094 0.000 2.529 179 F HA 0.569 5.096 4.527 -0.001 0.000 0.320 179 F C -0.489 175.326 175.800 0.025 0.000 1.118 179 F CA -0.632 57.364 58.000 -0.007 0.000 0.915 179 F CB 1.935 40.917 39.000 -0.030 0.000 1.161 179 F HN 0.226 nan 8.300 nan 0.000 0.445 180 L N 4.503 125.868 121.223 0.236 0.000 2.305 180 L HA 0.389 4.729 4.340 -0.001 0.000 0.281 180 L C -0.426 176.627 176.870 0.305 0.000 1.085 180 L CA -0.573 54.385 54.840 0.197 0.000 0.813 180 L CB 0.870 43.007 42.059 0.129 0.000 1.157 180 L HN 0.486 nan 8.230 nan 0.000 0.436 181 L N 5.421 126.826 121.223 0.303 0.000 2.352 181 L HA 0.283 4.623 4.340 -0.001 0.000 0.272 181 L C -0.318 176.741 176.870 0.314 0.000 1.109 181 L CA -0.496 54.583 54.840 0.399 0.000 0.952 181 L CB 0.810 43.173 42.059 0.506 0.000 1.314 181 L HN 0.443 nan 8.230 nan 0.000 0.427 182 L N 3.077 124.433 121.223 0.222 0.000 2.281 182 L HA 0.809 5.149 4.340 -0.001 0.000 0.285 182 L C 0.286 177.206 176.870 0.084 0.000 1.074 182 L CA 0.526 55.452 54.840 0.143 0.000 0.817 182 L CB 0.977 43.100 42.059 0.107 0.000 1.168 182 L HN 0.490 nan 8.230 nan 0.000 0.434 183 G N 4.840 113.683 108.800 0.070 0.000 2.548 183 G HA2 0.530 4.489 3.960 -0.001 0.000 0.301 183 G HA3 0.530 4.489 3.960 -0.001 0.000 0.301 183 G C -3.360 171.528 174.900 -0.020 0.000 1.349 183 G CA -0.710 44.387 45.100 -0.005 0.000 0.792 183 G HN 0.453 nan 8.290 nan 0.000 0.481 184 P HA 0.457 nan 4.420 nan 0.000 0.283 184 P C -2.684 174.555 177.300 -0.101 0.000 1.271 184 P CA -1.700 61.359 63.100 -0.068 0.000 0.841 184 P CB 1.593 33.248 31.700 -0.074 0.000 1.122 185 P HA 0.123 nan 4.420 nan 0.000 0.272 185 P C 0.807 178.037 177.300 -0.116 0.000 1.240 185 P CA 0.713 63.751 63.100 -0.104 0.000 0.791 185 P CB 0.097 31.743 31.700 -0.091 0.000 0.978 186 G N 0.450 109.179 108.800 -0.118 0.000 2.313 186 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.215 186 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.215 186 G C 0.398 175.212 174.900 -0.144 0.000 1.023 186 G CA -0.066 44.972 45.100 -0.103 0.000 0.626 186 G HN 0.785 nan 8.290 nan 0.000 0.503 187 R N 1.675 122.038 120.500 -0.230 0.000 2.370 187 R HA 0.421 4.760 4.340 -0.001 0.000 0.309 187 R C 0.767 176.848 176.300 -0.366 0.000 1.059 187 R CA -0.444 55.486 56.100 -0.284 0.000 0.981 187 R CB 0.256 30.345 30.300 -0.352 0.000 0.972 187 R HN 0.404 nan 8.270 nan 0.000 0.437 188 R N 4.546 124.918 120.500 -0.213 0.000 2.537 188 R HA -0.038 4.302 4.340 -0.001 0.000 0.280 188 R C -0.844 175.375 176.300 -0.135 0.000 1.058 188 R CA 0.019 56.039 56.100 -0.134 0.000 1.057 188 R CB 0.493 30.771 30.300 -0.037 0.000 0.973 188 R HN 0.558 nan 8.270 nan 0.000 0.438 189 W N 5.472 126.823 121.300 0.084 0.000 2.266 189 W HA 0.164 4.824 4.660 -0.001 0.000 0.317 189 W C 0.268 176.811 176.519 0.040 0.000 1.310 189 W CA -0.688 56.701 57.345 0.073 0.000 1.207 189 W CB 0.476 30.002 29.460 0.109 0.000 1.199 189 W HN 0.366 nan 8.180 nan 0.000 0.544 190 L N 4.872 126.285 121.223 0.318 0.000 2.543 190 L HA -0.151 4.189 4.340 -0.001 0.000 0.285 190 L C 0.589 177.587 176.870 0.212 0.000 1.236 190 L CA 0.388 55.353 54.840 0.209 0.000 0.871 190 L CB -0.281 41.978 42.059 0.333 0.000 1.121 190 L HN 0.663 nan 8.230 nan 0.000 0.501 191 F N -0.505 119.369 119.950 -0.126 0.000 2.748 191 F HA -0.295 4.232 4.527 -0.001 0.000 0.370 191 F C 0.706 176.461 175.800 -0.074 0.000 0.620 191 F CA 1.083 58.958 58.000 -0.209 0.000 1.233 191 F CB -1.348 37.260 39.000 -0.652 0.000 1.708 191 F HN 0.564 nan 8.300 nan 0.000 0.298 192 S N -0.833 114.939 115.700 0.120 0.000 2.569 192 S HA 0.490 4.960 4.470 -0.001 0.000 0.280 192 S C 0.681 175.332 174.600 0.086 0.000 1.111 192 S CA -0.485 57.788 58.200 0.123 0.000 0.887 192 S CB 1.746 65.065 63.200 0.198 0.000 1.095 192 S HN 0.212 nan 8.310 nan 0.000 0.476 193 E N 1.080 121.310 120.200 0.049 0.000 2.358 193 E HA 0.059 4.408 4.350 -0.001 0.000 0.195 193 E C 0.116 176.745 176.600 0.047 0.000 1.010 193 E CA 0.387 56.805 56.400 0.029 0.000 0.856 193 E CB 0.163 29.864 29.700 0.002 0.000 0.795 193 E HN 0.342 nan 8.360 nan 0.000 0.504 194 R N 1.825 122.371 120.500 0.076 0.000 2.389 194 R HA 0.138 4.478 4.340 -0.001 0.000 0.295 194 R C 0.099 176.563 176.300 0.273 0.000 1.075 194 R CA -0.250 55.920 56.100 0.116 0.000 1.005 194 R CB 1.136 31.374 30.300 -0.102 0.000 0.987 194 R HN -0.053 nan 8.270 nan 0.000 0.452 195 V N 0.290 120.329 119.914 0.208 0.000 2.686 195 V HA 0.499 4.618 4.120 -0.001 0.000 0.295 195 V C 0.623 176.850 176.094 0.221 0.000 1.057 195 V CA -1.090 61.276 62.300 0.110 0.000 1.012 195 V CB 1.249 33.090 31.823 0.030 0.000 1.006 195 V HN 0.839 nan 8.190 nan 0.000 0.477 196 A N 3.881 126.639 122.820 -0.103 0.000 2.540 196 A HA 0.552 4.872 4.320 -0.001 0.000 0.239 196 A C -0.049 177.553 177.584 0.030 0.000 1.061 196 A CA 0.048 52.074 52.037 -0.019 0.000 0.758 196 A CB -0.111 18.655 19.000 -0.390 0.000 0.991 196 A HN 1.369 nan 8.150 nan 0.000 0.502 197 V N 3.922 123.839 119.914 0.006 0.000 2.841 197 V HA 0.288 4.407 4.120 -0.001 0.000 0.310 197 V C -0.045 175.829 176.094 -0.368 0.000 1.090 197 V CA -0.481 61.712 62.300 -0.179 0.000 0.930 197 V CB 2.004 33.741 31.823 -0.143 0.000 1.014 197 V HN 0.784 nan 8.190 nan 0.000 0.425 198 I N 4.560 124.896 120.570 -0.390 0.000 2.517 198 I HA 0.226 4.395 4.170 -0.001 0.000 0.285 198 I C -0.966 174.786 176.117 -0.608 0.000 1.106 198 I CA 0.525 61.628 61.300 -0.329 0.000 1.402 198 I CB 0.039 37.922 38.000 -0.196 0.000 1.399 198 I HN 0.496 nan 8.210 nan 0.000 0.535 199 Y N 7.171 127.442 120.300 -0.048 0.000 2.524 199 Y HA 0.446 4.995 4.550 -0.001 0.000 0.347 199 Y C -2.218 173.768 175.900 0.144 0.000 1.005 199 Y CA -2.732 55.357 58.100 -0.019 0.000 1.025 199 Y CB 1.592 39.926 38.460 -0.209 0.000 1.275 199 Y HN 0.397 nan 8.280 nan 0.000 0.460 200 P HA 0.385 nan 4.420 nan 0.000 0.272 200 P C -1.274 176.285 177.300 0.432 0.000 1.230 200 P CA -0.057 63.194 63.100 0.252 0.000 0.788 200 P CB 1.321 33.060 31.700 0.065 0.000 0.949 201 L N -1.520 119.873 121.223 0.284 0.000 2.838 201 L HA 0.637 4.976 4.340 -0.001 0.000 0.266 201 L C -1.097 175.818 176.870 0.074 0.000 1.040 201 L CA -0.786 54.149 54.840 0.158 0.000 0.906 201 L CB 1.002 43.063 42.059 0.003 0.000 1.501 201 L HN 0.300 nan 8.230 nan 0.000 0.407 202 Q N 0.770 120.554 119.800 -0.026 0.000 2.456 202 Q HA 0.839 5.178 4.340 -0.001 0.000 0.283 202 Q C -1.569 174.376 176.000 -0.093 0.000 1.084 202 Q CA -0.739 55.040 55.803 -0.039 0.000 0.801 202 Q CB 3.232 31.948 28.738 -0.036 0.000 1.434 202 Q HN 0.807 nan 8.270 nan 0.000 0.419 203 M N 1.293 120.850 119.600 -0.072 0.000 2.371 203 M HA 0.349 4.828 4.480 -0.001 0.000 0.287 203 M C -1.948 174.311 176.300 -0.068 0.000 1.149 203 M CA -0.424 54.824 55.300 -0.086 0.000 0.929 203 M CB 2.071 34.627 32.600 -0.073 0.000 1.683 203 M HN 0.478 nan 8.290 nan 0.000 0.470 204 E N 5.668 125.821 120.200 -0.078 0.000 2.185 204 E HA 0.459 4.808 4.350 -0.001 0.000 0.261 204 E C -1.171 175.390 176.600 -0.065 0.000 0.879 204 E CA -0.465 55.897 56.400 -0.064 0.000 0.756 204 E CB 2.104 31.765 29.700 -0.065 0.000 1.152 204 E HN 0.723 nan 8.360 nan 0.000 0.416 205 L N 2.164 123.355 121.223 -0.054 0.000 2.421 205 L HA 0.117 4.456 4.340 -0.001 0.000 0.263 205 L C 1.700 178.540 176.870 -0.050 0.000 1.122 205 L CA -0.633 54.174 54.840 -0.055 0.000 0.804 205 L CB 0.550 42.580 42.059 -0.049 0.000 1.150 205 L HN 0.488 nan 8.230 nan 0.000 0.457 206 D N 0.587 120.956 120.400 -0.052 0.000 2.221 206 D HA -0.215 4.424 4.640 -0.001 0.000 0.204 206 D C 1.000 177.277 176.300 -0.039 0.000 0.982 206 D CA 1.182 55.154 54.000 -0.046 0.000 0.857 206 D CB -0.505 40.267 40.800 -0.047 0.000 0.934 206 D HN 0.654 nan 8.370 nan 0.000 0.475 207 N N -0.258 118.419 118.700 -0.038 0.000 2.370 207 N HA 0.085 4.825 4.740 -0.001 0.000 0.198 207 N C 1.534 177.027 175.510 -0.028 0.000 1.156 207 N CA 0.747 53.778 53.050 -0.032 0.000 0.839 207 N CB 0.051 38.519 38.487 -0.031 0.000 0.989 207 N HN 0.381 nan 8.380 nan 0.000 0.468 208 G N -0.835 107.946 108.800 -0.031 0.000 2.241 208 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 208 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 208 G C -0.069 174.816 174.900 -0.026 0.000 0.998 208 G CA 0.204 45.287 45.100 -0.027 0.000 0.621 208 G HN 0.540 nan 8.290 nan 0.000 0.519 209 V N 1.479 121.378 119.914 -0.026 0.000 2.655 209 V HA 0.603 4.722 4.120 -0.001 0.000 0.300 209 V C 0.529 176.608 176.094 -0.026 0.000 1.044 209 V CA 1.063 63.349 62.300 -0.023 0.000 1.095 209 V CB 1.571 33.381 31.823 -0.021 0.000 0.952 209 V HN 1.002 nan 8.190 nan 0.000 0.485 210 S N 6.403 122.090 115.700 -0.021 0.000 2.502 210 S HA 0.830 5.299 4.470 -0.001 0.000 0.304 210 S C -0.922 173.669 174.600 -0.015 0.000 1.097 210 S CA -0.729 57.458 58.200 -0.022 0.000 1.045 210 S CB 1.188 64.375 63.200 -0.021 0.000 1.019 210 S HN 1.094 nan 8.310 nan 0.000 0.481 211 L N 2.365 123.579 121.223 -0.016 0.000 2.415 211 L HA 1.121 5.461 4.340 -0.001 0.000 0.256 211 L C -0.789 176.080 176.870 -0.001 0.000 1.010 211 L CA -0.883 53.954 54.840 -0.005 0.000 0.826 211 L CB 1.452 43.510 42.059 -0.001 0.000 1.405 211 L HN 0.709 nan 8.230 nan 0.000 0.410 212 A N 1.700 124.528 122.820 0.013 0.000 2.572 212 A HA 0.878 5.198 4.320 -0.001 0.000 0.295 212 A C -1.410 176.198 177.584 0.041 0.000 1.072 212 A CA -0.458 51.596 52.037 0.028 0.000 0.691 212 A CB 1.545 20.564 19.000 0.032 0.000 1.291 212 A HN 0.641 nan 8.150 nan 0.000 0.404 213 I N 2.715 123.323 120.570 0.063 0.000 2.362 213 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 213 I C 1.092 177.253 176.117 0.072 0.000 0.994 213 I CA -0.022 61.320 61.300 0.069 0.000 1.158 213 I CB 1.290 39.347 38.000 0.095 0.000 1.315 213 I HN 0.918 nan 8.210 nan 0.000 0.451 214 T N 2.438 117.019 114.554 0.045 0.000 2.726 214 T HA 0.092 4.441 4.350 -0.001 0.000 0.294 214 T C 1.256 175.970 174.700 0.024 0.000 1.013 214 T CA -0.385 61.734 62.100 0.031 0.000 0.996 214 T CB 1.007 69.884 68.868 0.015 0.000 1.016 214 T HN 0.664 nan 8.240 nan 0.000 0.529 215 E N 0.183 120.384 120.200 0.002 0.000 2.418 215 E HA -0.108 4.242 4.350 -0.001 0.000 0.197 215 E C 1.494 178.076 176.600 -0.030 0.000 1.026 215 E CA 1.371 57.765 56.400 -0.010 0.000 0.862 215 E CB -0.899 28.784 29.700 -0.027 0.000 0.799 215 E HN 0.860 nan 8.360 nan 0.000 0.518 216 T N -3.870 110.670 114.554 -0.022 0.000 3.069 216 T HA 0.449 4.798 4.350 -0.001 0.000 0.252 216 T C 1.344 176.026 174.700 -0.030 0.000 1.053 216 T CA 0.349 62.430 62.100 -0.032 0.000 0.964 216 T CB 0.338 69.192 68.868 -0.022 0.000 1.005 216 T HN 0.314 nan 8.240 nan 0.000 0.532 217 G N 1.211 110.002 108.800 -0.016 0.000 2.163 217 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.213 217 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.213 217 G C -0.268 174.636 174.900 0.007 0.000 0.991 217 G CA -0.070 45.026 45.100 -0.008 0.000 0.653 217 G HN 0.750 nan 8.290 nan 0.000 0.518 218 E N 0.436 120.641 120.200 0.009 0.000 2.223 218 E HA 0.478 4.827 4.350 -0.001 0.000 0.282 218 E C 0.270 176.883 176.600 0.021 0.000 1.046 218 E CA -0.778 55.629 56.400 0.011 0.000 0.857 218 E CB 0.568 30.272 29.700 0.007 0.000 1.055 218 E HN 0.374 nan 8.360 nan 0.000 0.409 219 L N 6.444 127.680 121.223 0.022 0.000 2.361 219 L HA 0.231 4.571 4.340 -0.001 0.000 0.278 219 L C -0.693 176.188 176.870 0.019 0.000 1.113 219 L CA -0.277 54.578 54.840 0.026 0.000 0.849 219 L CB 0.785 42.861 42.059 0.029 0.000 1.155 219 L HN 0.409 nan 8.230 nan 0.000 0.452 220 V N 3.677 123.602 119.914 0.018 0.000 3.001 220 V HA 0.646 4.765 4.120 -0.001 0.000 0.314 220 V C -0.181 175.920 176.094 0.011 0.000 1.099 220 V CA -0.905 61.403 62.300 0.013 0.000 0.989 220 V CB 1.897 33.728 31.823 0.013 0.000 1.040 220 V HN 0.609 nan 8.190 nan 0.000 0.434 221 I N 0.000 120.574 120.570 0.007 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 221 I CA 0.000 61.302 61.300 0.003 0.000 1.566 221 I CB 0.000 38.001 38.000 0.002 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494