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 3h9q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXXXN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QXXXXXXXXX EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.658 32.600 0.096 0.000 1.302 2 D N 2.646 123.060 120.400 0.023 0.000 2.304 2 D HA 0.521 5.122 4.640 -0.065 0.000 0.247 2 D C -1.326 174.948 176.300 -0.044 0.000 1.089 2 D CA 0.742 54.800 54.000 0.097 0.000 0.910 2 D CB 0.719 41.559 40.800 0.066 0.000 1.199 2 D HN 0.524 nan 8.370 nan 0.000 0.426 3 Y N 0.594 121.030 120.300 0.227 0.000 2.499 3 Y HA 0.559 5.069 4.550 -0.066 0.000 0.347 3 Y C -0.187 175.838 175.900 0.209 0.000 0.987 3 Y CA -0.940 57.235 58.100 0.125 0.000 1.044 3 Y CB 1.835 40.297 38.460 0.003 0.000 1.245 3 Y HN 0.213 nan 8.280 nan 0.000 0.461 4 I N 3.267 123.962 120.570 0.208 0.000 2.686 4 I HA 0.437 4.568 4.170 -0.065 0.000 0.295 4 I C -1.703 174.484 176.117 0.117 0.000 1.114 4 I CA -1.141 60.283 61.300 0.205 0.000 1.038 4 I CB 1.560 39.636 38.000 0.127 0.000 1.238 4 I HN 0.606 nan 8.210 nan 0.000 0.420 5 L N 6.378 127.677 121.223 0.127 0.000 2.417 5 L HA 0.599 4.900 4.340 -0.065 0.000 0.268 5 L C 0.477 177.300 176.870 -0.078 0.000 1.158 5 L CA 0.462 55.322 54.840 0.032 0.000 0.819 5 L CB 1.124 43.222 42.059 0.065 0.000 1.112 5 L HN 0.686 nan 8.230 nan 0.000 0.458 6 G N 3.314 111.964 108.800 -0.251 0.000 2.503 6 G HA2 0.207 4.128 3.960 -0.065 0.000 0.257 6 G HA3 0.207 4.128 3.960 -0.065 0.000 0.257 6 G C 0.478 175.016 174.900 -0.603 0.000 1.214 6 G CA -0.520 44.188 45.100 -0.654 0.000 0.839 6 G HN 0.743 nan 8.290 nan 0.000 0.559 7 R N 0.559 120.798 120.500 -0.435 0.000 2.240 7 R HA -0.037 4.263 4.340 -0.065 0.000 0.203 7 R C 1.390 177.620 176.300 -0.116 0.000 1.011 7 R CA 0.655 56.653 56.100 -0.171 0.000 1.007 7 R CB -0.069 30.224 30.300 -0.011 0.000 0.911 7 R HN 0.865 nan 8.270 nan 0.000 0.468 8 Y N -0.468 119.862 120.300 0.051 0.000 2.490 8 Y HA 0.173 4.685 4.550 -0.063 0.000 0.281 8 Y C 0.787 176.689 175.900 0.003 0.000 1.174 8 Y CA -1.078 57.047 58.100 0.041 0.000 1.295 8 Y CB -0.762 37.737 38.460 0.066 0.000 1.062 8 Y HN -0.253 nan 8.280 nan 0.000 0.522 9 V N 1.243 121.075 119.914 -0.138 0.000 2.644 9 V HA 0.638 4.719 4.120 -0.065 0.000 0.295 9 V C -0.454 175.569 176.094 -0.118 0.000 1.053 9 V CA -1.267 60.929 62.300 -0.174 0.000 0.987 9 V CB 1.568 33.172 31.823 -0.364 0.000 1.006 9 V HN 0.433 nan 8.190 nan 0.000 0.472 10 K N 4.670 125.000 120.400 -0.117 0.000 2.466 10 K HA 0.870 5.151 4.320 -0.065 0.000 0.260 10 K C -1.403 175.188 176.600 -0.016 0.000 1.011 10 K CA -1.022 55.243 56.287 -0.036 0.000 0.871 10 K CB 2.582 35.087 32.500 0.007 0.000 1.404 10 K HN 0.666 nan 8.250 nan 0.000 0.450 11 I N -0.129 120.481 120.570 0.068 0.000 2.913 11 I HA 0.702 4.833 4.170 -0.065 0.000 0.302 11 I C -1.447 174.819 176.117 0.249 0.000 1.246 11 I CA -1.044 60.369 61.300 0.188 0.000 1.010 11 I CB 2.444 40.549 38.000 0.176 0.000 1.259 11 I HN 0.942 nan 8.210 nan 0.000 0.434 12 A N 3.712 126.742 122.820 0.350 0.000 2.594 12 A HA 0.632 4.913 4.320 -0.065 0.000 0.296 12 A C -1.243 176.404 177.584 0.106 0.000 1.061 12 A CA -0.743 51.441 52.037 0.245 0.000 0.689 12 A CB 1.861 20.934 19.000 0.121 0.000 1.280 12 A HN 0.646 nan 8.150 nan 0.000 0.406 13 R N 0.416 120.922 120.500 0.010 0.000 2.442 13 R HA 0.398 4.699 4.340 -0.065 0.000 0.291 13 R C -1.605 174.655 176.300 -0.066 0.000 1.069 13 R CA 0.277 56.209 56.100 -0.280 0.000 1.022 13 R CB 0.717 30.945 30.300 -0.120 0.000 0.976 13 R HN 0.710 nan 8.270 nan 0.000 0.443 14 Y N 1.503 121.637 120.300 -0.276 0.000 2.442 14 Y HA 0.263 4.776 4.550 -0.063 0.000 0.330 14 Y C 0.503 176.396 175.900 -0.012 0.000 1.100 14 Y CA 0.522 58.555 58.100 -0.111 0.000 1.034 14 Y CB 1.333 39.751 38.460 -0.071 0.000 1.285 14 Y HN 0.891 nan 8.280 nan 0.000 0.440 15 G N 3.014 111.420 108.800 -0.657 0.000 2.646 15 G HA2 -0.427 3.494 3.960 -0.065 0.000 0.324 15 G HA3 -0.427 3.494 3.960 -0.065 0.000 0.324 15 G C 1.198 176.003 174.900 -0.158 0.000 1.195 15 G CA 1.752 46.583 45.100 -0.448 0.000 0.976 15 G HN 1.514 nan 8.290 nan 0.000 0.546 16 S N -0.138 115.549 115.700 -0.022 0.000 2.441 16 S HA 0.456 4.887 4.470 -0.065 0.000 0.224 16 S C 1.895 176.414 174.600 -0.136 0.000 1.043 16 S CA 1.386 59.546 58.200 -0.067 0.000 0.948 16 S CB 0.252 63.425 63.200 -0.045 0.000 0.810 16 S HN 1.834 nan 8.310 nan 0.000 0.504 17 G N 0.673 109.338 108.800 -0.225 0.000 2.474 17 G HA2 0.651 4.572 3.960 -0.065 0.000 0.205 17 G HA3 0.651 4.572 3.960 -0.065 0.000 0.205 17 G C 0.176 174.529 174.900 -0.913 0.000 1.934 17 G CA 0.080 44.943 45.100 -0.396 0.000 0.713 17 G HN 0.985 nan 8.290 nan 0.000 0.773 18 G N -1.323 106.885 108.800 -0.986 0.000 2.441 18 G HA2 0.485 4.406 3.960 -0.065 0.000 0.294 18 G HA3 0.485 4.406 3.960 -0.065 0.000 0.294 18 G C -1.904 172.870 174.900 -0.210 0.000 1.393 18 G CA -0.857 43.593 45.100 -1.084 0.000 0.796 18 G HN 0.488 nan 8.290 nan 0.000 0.494 19 L N 0.013 121.295 121.223 0.097 0.000 2.325 19 L HA 0.733 5.033 4.340 -0.065 0.000 0.278 19 L C -0.377 176.698 176.870 0.341 0.000 1.023 19 L CA -1.150 53.835 54.840 0.241 0.000 0.811 19 L CB 1.968 44.094 42.059 0.112 0.000 1.249 19 L HN 0.262 nan 8.230 nan 0.000 0.431 20 V N 1.824 121.923 119.914 0.307 0.000 2.443 20 V HA 0.872 4.953 4.120 -0.065 0.000 0.293 20 V C 0.307 176.400 176.094 -0.002 0.000 1.021 20 V CA -0.373 62.050 62.300 0.205 0.000 0.848 20 V CB 1.033 33.084 31.823 0.380 0.000 0.998 20 V HN 1.023 nan 8.190 nan 0.000 0.424 21 G N 3.384 111.992 108.800 -0.320 0.000 2.662 21 G HA2 0.409 4.329 3.960 -0.065 0.000 0.686 21 G HA3 0.409 4.329 3.960 -0.065 0.000 0.686 21 G C -0.243 174.640 174.900 -0.027 0.000 1.271 21 G CA -0.321 44.537 45.100 -0.402 0.000 0.816 21 G HN 1.426 nan 8.290 nan 0.000 0.608 22 G N -0.764 108.063 108.800 0.045 0.000 2.571 22 G HA2 1.025 4.946 3.960 -0.065 0.000 0.304 22 G HA3 1.025 4.946 3.960 -0.065 0.000 0.304 22 G C 0.696 175.657 174.900 0.101 0.000 1.314 22 G CA 1.257 46.399 45.100 0.070 0.000 0.975 22 G HN 2.731 nan 8.290 nan 0.000 0.485 23 G N 0.277 109.125 108.800 0.081 0.000 2.508 23 G HA2 0.248 4.168 3.960 -0.065 0.000 0.220 23 G HA3 0.248 4.168 3.960 -0.065 0.000 0.220 23 G C 1.290 176.241 174.900 0.086 0.000 1.287 23 G CA 0.431 45.579 45.100 0.081 0.000 0.916 23 G HN 1.827 nan 8.290 nan 0.000 0.574 24 G N -0.286 108.562 108.800 0.080 0.000 2.498 24 G HA2 0.052 3.973 3.960 -0.065 0.000 0.219 24 G HA3 0.052 3.973 3.960 -0.065 0.000 0.219 24 G C 1.413 176.358 174.900 0.075 0.000 1.119 24 G CA 1.721 46.867 45.100 0.076 0.000 0.766 24 G HN 0.590 nan 8.290 nan 0.000 0.552 25 K N 0.508 120.967 120.400 0.098 0.000 2.393 25 K HA 0.079 4.360 4.320 -0.065 0.000 0.193 25 K C 0.719 177.484 176.600 0.274 0.000 1.026 25 K CA -0.232 56.135 56.287 0.134 0.000 1.064 25 K CB 0.298 32.904 32.500 0.176 0.000 0.833 25 K HN 0.473 nan 8.250 nan 0.000 0.521 26 E N 2.307 122.641 120.200 0.224 0.000 2.498 26 E HA -0.088 4.223 4.350 -0.065 0.000 0.252 26 E C -0.816 175.920 176.600 0.227 0.000 1.025 26 E CA 0.388 56.918 56.400 0.218 0.000 0.938 26 E CB 0.282 30.053 29.700 0.118 0.000 0.947 26 E HN 0.088 nan 8.360 nan 0.000 0.478 27 Q N 3.284 123.273 119.800 0.315 0.000 2.333 27 Q HA 0.199 4.500 4.340 -0.065 0.000 0.267 27 Q C -1.307 174.894 176.000 0.334 0.000 1.012 27 Q CA -0.880 55.116 55.803 0.321 0.000 0.824 27 Q CB 1.661 30.646 28.738 0.411 0.000 1.290 27 Q HN 0.538 nan 8.270 nan 0.000 0.449 28 Y N 2.255 122.644 120.300 0.149 0.000 2.316 28 Y HA 0.382 4.893 4.550 -0.065 0.000 0.331 28 Y C -1.008 174.958 175.900 0.111 0.000 1.083 28 Y CA -0.630 57.542 58.100 0.121 0.000 1.206 28 Y CB 0.795 39.327 38.460 0.120 0.000 1.195 28 Y HN 0.365 nan 8.280 nan 0.000 0.497 29 V N 7.166 126.822 119.914 -0.429 0.000 2.384 29 V HA 0.383 4.464 4.120 -0.065 0.000 0.287 29 V C 0.713 176.382 176.094 -0.710 0.000 1.020 29 V CA 0.360 62.418 62.300 -0.403 0.000 0.850 29 V CB 0.627 32.398 31.823 -0.087 0.000 0.987 29 V HN 1.007 nan 8.190 nan 0.000 0.436 30 E N 3.790 123.672 120.200 -0.530 0.000 2.008 30 E HA -0.139 4.172 4.350 -0.065 0.000 0.191 30 E C 1.178 177.652 176.600 -0.210 0.000 0.986 30 E CA 1.066 57.229 56.400 -0.394 0.000 0.807 30 E CB -0.375 29.208 29.700 -0.195 0.000 0.766 30 E HN 0.764 nan 8.360 nan 0.000 0.450 31 N N 1.112 119.736 118.700 -0.127 0.000 2.394 31 N HA 0.001 4.702 4.740 -0.065 0.000 0.282 31 N C 1.094 176.602 175.510 -0.003 0.000 1.351 31 N CA -0.023 52.995 53.050 -0.055 0.000 0.936 31 N CB 0.338 38.802 38.487 -0.038 0.000 1.274 31 N HN 0.300 nan 8.380 nan 0.000 0.489 32 L N 5.973 127.201 121.223 0.008 0.000 2.129 32 L HA -0.201 4.099 4.340 -0.065 0.000 0.212 32 L C 2.262 179.237 176.870 0.176 0.000 1.087 32 L CA 1.869 56.764 54.840 0.093 0.000 0.757 32 L CB -0.359 41.735 42.059 0.057 0.000 0.896 32 L HN 0.582 nan 8.230 nan 0.000 0.434 33 V N -1.422 118.545 119.914 0.088 0.000 2.488 33 V HA -0.179 3.901 4.120 -0.065 0.000 0.246 33 V C 2.356 178.478 176.094 0.048 0.000 1.046 33 V CA 2.148 64.487 62.300 0.064 0.000 1.053 33 V CB -0.684 31.156 31.823 0.029 0.000 0.679 33 V HN 0.443 nan 8.190 nan 0.000 0.458 34 L N -1.234 120.010 121.223 0.035 0.000 2.093 34 L HA -0.066 4.235 4.340 -0.065 0.000 0.208 34 L C 2.201 179.075 176.870 0.006 0.000 1.085 34 L CA 2.179 57.012 54.840 -0.011 0.000 0.755 34 L CB -0.648 41.380 42.059 -0.052 0.000 0.904 34 L HN 0.692 nan 8.230 nan 0.000 0.435 35 W N 1.138 122.369 121.300 -0.115 0.000 2.329 35 W HA -0.234 4.386 4.660 -0.066 0.000 0.324 35 W C 2.424 178.911 176.519 -0.054 0.000 1.222 35 W CA 2.281 59.568 57.345 -0.096 0.000 1.270 35 W CB -0.543 28.875 29.460 -0.070 0.000 1.167 35 W HN 0.231 nan 8.180 nan 0.000 0.467 36 E N -0.303 119.852 120.200 -0.076 0.000 2.187 36 E HA -0.304 4.007 4.350 -0.065 0.000 0.199 36 E C 1.807 178.274 176.600 -0.222 0.000 1.004 36 E CA 1.677 57.916 56.400 -0.268 0.000 0.813 36 E CB -0.410 29.267 29.700 -0.038 0.000 0.736 36 E HN 0.279 nan 8.360 nan 0.000 0.468 37 N N 0.109 118.736 118.700 -0.121 0.000 2.270 37 N HA -0.030 4.671 4.740 -0.065 0.000 0.181 37 N C 1.598 177.052 175.510 -0.093 0.000 1.016 37 N CA 0.569 53.574 53.050 -0.075 0.000 0.870 37 N CB 0.080 38.548 38.487 -0.032 0.000 0.979 37 N HN 0.138 nan 8.380 nan 0.000 0.431 38 I N 0.653 121.128 120.570 -0.158 0.000 2.252 38 I HA -0.204 3.927 4.170 -0.065 0.000 0.245 38 I C 2.031 178.080 176.117 -0.113 0.000 1.102 38 I CA 0.803 62.026 61.300 -0.129 0.000 1.385 38 I CB -0.250 37.650 38.000 -0.166 0.000 1.064 38 I HN 0.183 nan 8.210 nan 0.000 0.414 39 I N -0.910 119.499 120.570 -0.268 0.000 2.439 39 I HA -0.183 3.948 4.170 -0.065 0.000 0.251 39 I C 2.309 178.382 176.117 -0.073 0.000 1.139 39 I CA 1.405 62.570 61.300 -0.225 0.000 1.438 39 I CB -0.363 37.360 38.000 -0.461 0.000 1.085 39 I HN 0.023 nan 8.210 nan 0.000 0.427 40 K N 0.924 121.271 120.400 -0.088 0.000 2.097 40 K HA -0.142 4.139 4.320 -0.065 0.000 0.206 40 K C 2.297 178.981 176.600 0.141 0.000 1.049 40 K CA 2.133 58.416 56.287 -0.006 0.000 0.933 40 K CB -0.275 32.210 32.500 -0.025 0.000 0.717 40 K HN 0.648 nan 8.250 nan 0.000 0.442 41 T N -1.432 113.215 114.554 0.156 0.000 2.978 41 T HA 0.088 4.399 4.350 -0.065 0.000 0.262 41 T C 2.034 176.946 174.700 0.352 0.000 1.063 41 T CA 0.744 63.012 62.100 0.279 0.000 1.140 41 T CB 0.026 68.932 68.868 0.064 0.000 0.886 41 T HN 0.114 nan 8.240 nan 0.000 0.470 42 A N 0.292 123.264 122.820 0.253 0.000 1.933 42 A HA 0.004 4.285 4.320 -0.065 0.000 0.218 42 A C 2.117 179.874 177.584 0.289 0.000 1.175 42 A CA 1.478 53.684 52.037 0.281 0.000 0.628 42 A CB -1.346 17.739 19.000 0.141 0.000 0.814 42 A HN 0.656 nan 8.150 nan 0.000 0.444 43 Y N 0.324 120.679 120.300 0.093 0.000 2.256 43 Y HA -0.267 4.244 4.550 -0.066 0.000 0.288 43 Y C 2.115 178.030 175.900 0.025 0.000 1.155 43 Y CA 1.466 59.590 58.100 0.041 0.000 1.203 43 Y CB -0.475 37.983 38.460 -0.004 0.000 0.980 43 Y HN 0.394 nan 8.280 nan 0.000 0.530 44 C N -0.120 119.215 119.300 0.059 0.000 2.539 44 C HA 0.072 4.493 4.460 -0.065 0.000 0.271 44 C C 1.175 175.880 174.990 -0.475 0.000 1.412 44 C CA 0.202 59.083 59.018 -0.228 0.000 1.729 44 C CB -2.251 25.310 27.740 -0.299 0.000 1.739 44 C HN 0.472 nan 8.230 nan 0.000 0.570 45 F N -0.794 119.173 119.950 0.029 0.000 2.772 45 F HA 0.305 4.793 4.527 -0.065 0.000 0.316 45 F C 1.732 177.524 175.800 -0.013 0.000 1.114 45 F CA -0.318 57.713 58.000 0.051 0.000 1.191 45 F CB -0.197 38.877 39.000 0.122 0.000 1.065 45 F HN -0.004 nan 8.300 nan 0.000 0.534 46 I N 0.085 120.664 120.570 0.015 0.000 2.163 46 I HA -0.161 3.970 4.170 -0.065 0.000 0.243 46 I C 1.270 177.385 176.117 -0.003 0.000 1.085 46 I CA 1.383 62.659 61.300 -0.040 0.000 1.347 46 I CB -1.678 36.216 38.000 -0.176 0.000 1.044 46 I HN 0.117 nan 8.210 nan 0.000 0.408 47 T N 0.503 115.042 114.554 -0.025 0.000 2.824 47 T HA 0.446 4.756 4.350 -0.065 0.000 0.280 47 T C -2.519 172.217 174.700 0.060 0.000 0.995 47 T CA -2.123 59.980 62.100 0.004 0.000 1.009 47 T CB 1.632 70.480 68.868 -0.033 0.000 0.955 47 T HN -0.025 nan 8.240 nan 0.000 0.452 48 P HA 0.145 nan 4.420 nan 0.000 0.261 48 P C -0.388 177.000 177.300 0.148 0.000 1.173 48 P CA 0.170 63.373 63.100 0.171 0.000 0.760 48 P CB 0.419 32.191 31.700 0.119 0.000 0.783 49 S N 1.081 116.938 115.700 0.263 0.000 2.550 49 S HA 0.518 4.949 4.470 -0.065 0.000 0.270 49 S C -0.225 174.615 174.600 0.399 0.000 1.145 49 S CA -0.706 57.591 58.200 0.163 0.000 0.852 49 S CB 1.117 64.255 63.200 -0.103 0.000 1.119 49 S HN 0.526 nan 8.310 nan 0.000 0.465 50 S N 1.509 117.381 115.700 0.287 0.000 2.634 50 S HA 0.362 4.793 4.470 -0.065 0.000 0.261 50 S C 0.847 175.692 174.600 0.409 0.000 1.271 50 S CA -0.352 58.081 58.200 0.388 0.000 0.985 50 S CB -0.087 63.253 63.200 0.233 0.000 0.968 50 S HN 0.953 nan 8.310 nan 0.000 0.568 51 Y N 1.747 122.183 120.300 0.226 0.000 2.036 51 Y HA -0.187 4.324 4.550 -0.066 0.000 0.273 51 Y C 3.043 178.946 175.900 0.004 0.000 1.135 51 Y CA 3.170 61.276 58.100 0.010 0.000 1.106 51 Y CB -1.425 36.879 38.460 -0.261 0.000 0.976 51 Y HN 0.987 nan 8.280 nan 0.000 0.483 52 T N -0.698 113.933 114.554 0.128 0.000 2.620 52 T HA -0.382 3.928 4.350 -0.065 0.000 0.267 52 T C 2.013 176.622 174.700 -0.151 0.000 1.044 52 T CA 2.383 64.469 62.100 -0.023 0.000 1.161 52 T CB -1.425 67.476 68.868 0.055 0.000 0.862 52 T HN 0.502 nan 8.240 nan 0.000 0.438 53 A N 2.563 125.334 122.820 -0.082 0.000 1.841 53 A HA 0.214 4.495 4.320 -0.065 0.000 0.216 53 A C 3.009 180.458 177.584 -0.226 0.000 1.199 53 A CA 2.890 54.855 52.037 -0.120 0.000 0.621 53 A CB -1.698 17.266 19.000 -0.061 0.000 0.835 53 A HN 1.094 nan 8.150 nan 0.000 0.445 54 A N -0.818 121.843 122.820 -0.266 0.000 1.958 54 A HA -0.160 4.121 4.320 -0.065 0.000 0.221 54 A C 2.148 179.414 177.584 -0.530 0.000 1.178 54 A CA 2.060 53.878 52.037 -0.365 0.000 0.642 54 A CB -0.693 18.073 19.000 -0.389 0.000 0.816 54 A HN 0.806 nan 8.150 nan 0.000 0.453 55 L N -0.158 120.591 121.223 -0.792 0.000 2.046 55 L HA -0.053 4.248 4.340 -0.065 0.000 0.208 55 L C 2.505 179.025 176.870 -0.584 0.000 1.077 55 L CA 2.879 57.059 54.840 -1.100 0.000 0.747 55 L CB -1.023 40.452 42.059 -0.973 0.000 0.896 55 L HN 0.517 nan 8.230 nan 0.000 0.432 56 E N -1.933 118.043 120.200 -0.374 0.000 2.511 56 E HA 0.007 4.318 4.350 -0.065 0.000 0.196 56 E C 1.809 178.288 176.600 -0.201 0.000 1.066 56 E CA 1.078 57.336 56.400 -0.237 0.000 0.871 56 E CB -1.003 28.598 29.700 -0.166 0.000 0.863 56 E HN 0.648 nan 8.360 nan 0.000 0.520 57 T N -0.276 114.135 114.554 -0.239 0.000 2.980 57 T HA 0.462 4.773 4.350 -0.065 0.000 0.239 57 T C 1.370 175.987 174.700 -0.139 0.000 1.011 57 T CA 0.564 62.563 62.100 -0.167 0.000 1.171 57 T CB 0.161 68.926 68.868 -0.171 0.000 0.873 57 T HN 0.577 nan 8.240 nan 0.000 0.431 58 A N 1.521 124.236 122.820 -0.174 0.000 2.401 58 A HA 0.557 4.838 4.320 -0.065 0.000 0.259 58 A C 0.802 178.313 177.584 -0.123 0.000 1.103 58 A CA 0.101 52.084 52.037 -0.091 0.000 0.789 58 A CB -0.466 18.542 19.000 0.012 0.000 1.035 58 A HN 0.551 nan 8.150 nan 0.000 0.491 59 N N 2.717 121.375 118.700 -0.070 0.000 2.484 59 N HA 0.388 5.089 4.740 -0.065 0.000 0.245 59 N C 0.203 175.687 175.510 -0.044 0.000 1.184 59 N CA 0.358 53.368 53.050 -0.068 0.000 0.884 59 N CB -0.385 38.070 38.487 -0.052 0.000 1.182 59 N HN 0.754 nan 8.380 nan 0.000 0.493 60 I N -3.373 117.179 120.570 -0.030 0.000 2.525 60 I HA 0.672 4.803 4.170 -0.065 0.000 0.301 60 I C -2.841 173.282 176.117 0.011 0.000 0.992 60 I CA -3.515 57.796 61.300 0.019 0.000 1.162 60 I CB 0.722 38.779 38.000 0.096 0.000 1.332 60 I HN -0.181 nan 8.210 nan 0.000 0.458 61 P HA 0.017 nan 4.420 nan 0.000 0.258 61 P C 0.896 178.231 177.300 0.058 0.000 1.172 61 P CA 0.219 63.333 63.100 0.024 0.000 0.762 61 P CB 0.363 32.080 31.700 0.028 0.000 0.764 62 E N 3.745 123.958 120.200 0.022 0.000 2.279 62 E HA -0.340 3.971 4.350 -0.065 0.000 0.205 62 E C 1.892 178.574 176.600 0.137 0.000 1.028 62 E CA 2.360 58.790 56.400 0.050 0.000 0.830 62 E CB 0.148 29.855 29.700 0.011 0.000 0.736 62 E HN 0.491 nan 8.360 nan 0.000 0.478 63 K N 1.090 121.551 120.400 0.101 0.000 1.967 63 K HA -0.171 4.110 4.320 -0.065 0.000 0.212 63 K C 1.844 178.519 176.600 0.125 0.000 1.044 63 K CA 1.846 58.194 56.287 0.102 0.000 0.942 63 K CB -1.303 31.235 32.500 0.064 0.000 0.726 63 K HN 0.136 nan 8.250 nan 0.000 0.440 64 D N -0.422 120.041 120.400 0.105 0.000 2.203 64 D HA -0.126 4.475 4.640 -0.065 0.000 0.199 64 D C 1.607 177.989 176.300 0.137 0.000 0.997 64 D CA 1.420 55.476 54.000 0.094 0.000 0.863 64 D CB -0.302 40.540 40.800 0.070 0.000 0.928 64 D HN 0.473 nan 8.370 nan 0.000 0.458 65 F N 0.905 120.879 119.950 0.040 0.000 2.060 65 F HA -0.196 4.293 4.527 -0.064 0.000 0.295 65 F C 2.577 178.463 175.800 0.143 0.000 1.120 65 F CA 1.473 59.508 58.000 0.058 0.000 1.205 65 F CB -0.606 38.383 39.000 -0.019 0.000 0.986 65 F HN -0.117 nan 8.300 nan 0.000 0.470 66 S N 0.467 116.365 115.700 0.330 0.000 2.372 66 S HA -0.301 4.130 4.470 -0.065 0.000 0.227 66 S C 1.972 176.679 174.600 0.178 0.000 1.044 66 S CA 2.097 60.486 58.200 0.314 0.000 1.050 66 S CB -0.650 62.723 63.200 0.288 0.000 0.901 66 S HN 0.526 nan 8.310 nan 0.000 0.447 67 N N 0.689 119.458 118.700 0.116 0.000 2.043 67 N HA -0.073 4.628 4.740 -0.065 0.000 0.193 67 N C 1.944 177.494 175.510 0.066 0.000 1.037 67 N CA 1.685 54.782 53.050 0.078 0.000 0.851 67 N CB -1.146 37.369 38.487 0.047 0.000 1.027 67 N HN 0.482 nan 8.380 nan 0.000 0.422 68 C N -0.085 119.218 119.300 0.006 0.000 2.413 68 C HA -0.074 4.347 4.460 -0.065 0.000 0.277 68 C C 2.481 177.476 174.990 0.008 0.000 1.265 68 C CA 0.007 59.018 59.018 -0.011 0.000 1.752 68 C CB -1.447 26.244 27.740 -0.082 0.000 1.998 68 C HN 0.384 nan 8.230 nan 0.000 0.489 69 F N 2.336 122.131 119.950 -0.259 0.000 2.051 69 F HA -0.121 4.368 4.527 -0.064 0.000 0.296 69 F C 2.701 178.409 175.800 -0.153 0.000 1.122 69 F CA 2.662 60.505 58.000 -0.261 0.000 1.201 69 F CB -0.815 38.072 39.000 -0.189 0.000 0.978 69 F HN 0.129 nan 8.300 nan 0.000 0.472 70 R N 0.258 120.770 120.500 0.020 0.000 2.103 70 R HA -0.235 4.066 4.340 -0.065 0.000 0.242 70 R C 2.175 178.382 176.300 -0.155 0.000 1.142 70 R CA 1.950 57.993 56.100 -0.095 0.000 0.960 70 R CB -2.475 27.837 30.300 0.021 0.000 0.858 70 R HN 0.564 nan 8.270 nan 0.000 0.439 71 F N 1.208 121.051 119.950 -0.179 0.000 2.046 71 F HA -0.135 4.353 4.527 -0.065 0.000 0.297 71 F C 2.200 177.847 175.800 -0.255 0.000 1.123 71 F CA 2.114 60.009 58.000 -0.175 0.000 1.199 71 F CB -0.384 38.565 39.000 -0.085 0.000 0.972 71 F HN 0.130 nan 8.300 nan 0.000 0.474 72 L N 0.259 121.412 121.223 -0.117 0.000 2.079 72 L HA -0.255 4.046 4.340 -0.065 0.000 0.210 72 L C 2.555 179.151 176.870 -0.456 0.000 1.081 72 L CA 1.942 56.655 54.840 -0.213 0.000 0.752 72 L CB -0.770 41.248 42.059 -0.067 0.000 0.896 72 L HN 0.202 nan 8.230 nan 0.000 0.433 73 K N 0.317 120.366 120.400 -0.585 0.000 2.103 73 K HA -0.172 4.108 4.320 -0.065 0.000 0.204 73 K C 1.953 178.216 176.600 -0.561 0.000 1.052 73 K CA 1.152 57.112 56.287 -0.544 0.000 0.945 73 K CB 0.133 32.221 32.500 -0.687 0.000 0.722 73 K HN 0.240 nan 8.250 nan 0.000 0.443 74 E N 0.138 119.953 120.200 -0.642 0.000 2.152 74 E HA -0.070 4.241 4.350 -0.065 0.000 0.192 74 E C 1.343 177.232 176.600 -1.186 0.000 0.983 74 E CA 0.738 56.676 56.400 -0.769 0.000 0.818 74 E CB 0.207 29.594 29.700 -0.523 0.000 0.758 74 E HN 0.266 nan 8.360 nan 0.000 0.467 75 N N -0.317 117.693 118.700 -1.150 0.000 2.398 75 N HA -0.019 4.682 4.740 -0.065 0.000 0.188 75 N C -0.511 174.406 175.510 -0.988 0.000 1.122 75 N CA 0.326 52.623 53.050 -1.255 0.000 0.866 75 N CB 0.397 37.828 38.487 -1.760 0.000 0.970 75 N HN 0.068 nan 8.380 nan 0.000 0.462 76 F N -1.758 117.919 119.950 -0.455 0.000 2.988 76 F HA -0.229 4.259 4.527 -0.066 0.000 0.287 76 F C 0.656 176.505 175.800 0.082 0.000 0.781 76 F CA -0.207 57.700 58.000 -0.155 0.000 1.221 76 F CB -2.678 36.270 39.000 -0.087 0.000 1.392 76 F HN -0.007 nan 8.300 nan 0.000 0.425 77 F N -0.066 119.914 119.950 0.049 0.000 2.502 77 F HA 0.209 4.696 4.527 -0.067 0.000 0.298 77 F C 1.444 177.219 175.800 -0.042 0.000 1.111 77 F CA 0.331 58.355 58.000 0.039 0.000 1.445 77 F CB -0.083 38.898 39.000 -0.032 0.000 1.081 77 F HN -0.023 nan 8.300 nan 0.000 0.558 78 I N 1.337 121.960 120.570 0.089 0.000 2.466 78 I HA 0.328 4.459 4.170 -0.065 0.000 0.289 78 I C -0.367 175.799 176.117 0.083 0.000 1.026 78 I CA -0.819 60.462 61.300 -0.032 0.000 1.078 78 I CB 2.057 39.855 38.000 -0.337 0.000 1.249 78 I HN -0.187 nan 8.210 nan 0.000 0.429 79 I N 4.113 124.759 120.570 0.126 0.000 3.108 79 I HA 0.682 4.813 4.170 -0.065 0.000 0.312 79 I C -2.799 173.233 176.117 -0.141 0.000 1.095 79 I CA -2.999 58.360 61.300 0.098 0.000 1.000 79 I CB 2.028 40.145 38.000 0.196 0.000 1.229 79 I HN 0.176 nan 8.210 nan 0.000 0.454 80 P HA 0.097 nan 4.420 nan 0.000 0.267 80 P C 0.910 177.944 177.300 -0.445 0.000 1.209 80 P CA 0.260 62.885 63.100 -0.793 0.000 0.763 80 P CB 0.982 32.009 31.700 -1.121 0.000 0.816 81 G N 3.107 111.742 108.800 -0.275 0.000 2.517 81 G HA2 -0.370 3.551 3.960 -0.065 0.000 0.222 81 G HA3 -0.370 3.551 3.960 -0.065 0.000 0.222 81 G C 1.533 176.406 174.900 -0.045 0.000 1.109 81 G CA 1.134 46.185 45.100 -0.082 0.000 0.746 81 G HN 0.561 nan 8.290 nan 0.000 0.576 82 E N 0.177 120.317 120.200 -0.101 0.000 2.204 82 E HA -0.085 4.226 4.350 -0.065 0.000 0.194 82 E C 1.961 178.663 176.600 0.169 0.000 0.989 82 E CA 0.826 57.235 56.400 0.015 0.000 0.824 82 E CB -0.670 29.031 29.700 0.002 0.000 0.756 82 E HN 0.563 nan 8.360 nan 0.000 0.477 83 Y N -0.009 120.260 120.300 -0.052 0.000 2.632 83 Y HA 0.159 4.670 4.550 -0.065 0.000 0.301 83 Y C 1.099 176.987 175.900 -0.020 0.000 1.172 83 Y CA 0.197 58.264 58.100 -0.055 0.000 1.328 83 Y CB -0.776 37.658 38.460 -0.044 0.000 1.016 83 Y HN 0.241 nan 8.280 nan 0.000 0.529 84 N N 1.237 120.030 118.700 0.155 0.000 3.044 84 N HA 0.080 4.781 4.740 -0.065 0.000 0.254 84 N C -0.505 175.068 175.510 0.104 0.000 1.253 84 N CA -0.093 53.033 53.050 0.127 0.000 0.944 84 N CB -0.064 38.488 38.487 0.109 0.000 1.217 84 N HN -0.028 nan 8.380 nan 0.000 0.498 91 R N 1.470 121.780 120.500 -0.317 0.000 2.097 91 R HA -0.140 4.161 4.340 -0.065 0.000 0.236 91 R C 0.316 176.322 176.300 -0.491 0.000 1.135 91 R CA 1.959 57.784 56.100 -0.458 0.000 0.934 91 R CB -0.269 29.607 30.300 -0.707 0.000 0.846 91 R HN 0.591 nan 8.270 nan 0.000 0.431 92 Y N 0.872 121.002 120.300 -0.283 0.000 2.547 92 Y HA 0.242 4.752 4.550 -0.067 0.000 0.325 92 Y C 2.136 177.428 175.900 -1.014 0.000 1.165 92 Y CA 0.294 58.131 58.100 -0.439 0.000 1.300 92 Y CB -0.799 37.522 38.460 -0.233 0.000 1.126 92 Y HN 0.307 nan 8.280 nan 0.000 0.513 93 S N 0.882 116.161 115.700 -0.701 0.000 2.348 93 S HA -0.225 4.205 4.470 -0.065 0.000 0.221 93 S C 2.123 176.497 174.600 -0.378 0.000 1.033 93 S CA 1.390 59.189 58.200 -0.669 0.000 1.010 93 S CB -0.207 62.839 63.200 -0.258 0.000 0.891 93 S HN 0.247 nan 8.310 nan 0.000 0.442 94 R N 1.691 122.059 120.500 -0.221 0.000 2.293 94 R HA 0.087 4.388 4.340 -0.065 0.000 0.219 94 R C 1.441 177.677 176.300 -0.107 0.000 1.091 94 R CA 0.781 56.817 56.100 -0.107 0.000 1.004 94 R CB -0.494 29.759 30.300 -0.078 0.000 0.865 94 R HN 0.701 nan 8.270 nan 0.000 0.469 95 N N -1.153 117.440 118.700 -0.178 0.000 2.356 95 N HA -0.006 4.695 4.740 -0.065 0.000 0.178 95 N C 0.426 175.833 175.510 -0.171 0.000 1.075 95 N CA 0.065 52.979 53.050 -0.226 0.000 0.889 95 N CB 0.144 38.518 38.487 -0.188 0.000 0.999 95 N HN 0.076 nan 8.380 nan 0.000 0.464 96 F N 1.890 121.789 119.950 -0.085 0.000 2.186 96 F HA 0.003 4.490 4.527 -0.066 0.000 0.299 96 F C 2.158 177.954 175.800 -0.008 0.000 1.090 96 F CA 0.488 58.495 58.000 0.012 0.000 1.307 96 F CB -0.840 38.215 39.000 0.092 0.000 1.019 96 F HN -0.004 nan 8.300 nan 0.000 0.489 97 L N -1.058 120.291 121.223 0.209 0.000 2.141 97 L HA -0.231 4.070 4.340 -0.065 0.000 0.209 97 L C 2.623 179.466 176.870 -0.045 0.000 1.094 97 L CA 1.399 56.352 54.840 0.190 0.000 0.763 97 L CB -0.921 41.298 42.059 0.267 0.000 0.908 97 L HN 0.276 nan 8.230 nan 0.000 0.437 98 H N 0.185 119.150 119.070 -0.176 0.000 2.270 98 H HA -0.213 4.306 4.556 -0.061 0.000 0.299 98 H C 2.326 177.595 175.328 -0.099 0.000 1.077 98 H CA 2.267 58.199 56.048 -0.193 0.000 1.294 98 H CB -0.065 29.521 29.762 -0.294 0.000 1.371 98 H HN 0.208 nan 8.280 nan 0.000 0.491 99 Y N 1.313 121.547 120.300 -0.110 0.000 2.274 99 Y HA -0.166 4.345 4.550 -0.064 0.000 0.290 99 Y C 2.952 178.719 175.900 -0.222 0.000 1.145 99 Y CA 1.016 58.907 58.100 -0.349 0.000 1.203 99 Y CB -0.820 37.370 38.460 -0.450 0.000 0.984 99 Y HN 0.325 nan 8.280 nan 0.000 0.533 100 Q N -0.258 119.533 119.800 -0.015 0.000 2.170 100 Q HA -0.148 4.153 4.340 -0.065 0.000 0.203 100 Q C 2.313 178.249 176.000 -0.106 0.000 0.976 100 Q CA 1.714 57.532 55.803 0.026 0.000 0.858 100 Q CB -0.251 28.641 28.738 0.256 0.000 0.907 100 Q HN 0.568 nan 8.270 nan 0.000 0.433 101 S N -0.969 114.457 115.700 -0.457 0.000 2.555 101 S HA -0.092 4.338 4.470 -0.065 0.000 0.230 101 S C 0.883 175.176 174.600 -0.511 0.000 0.978 101 S CA 0.496 58.272 58.200 -0.707 0.000 0.934 101 S CB -0.051 62.529 63.200 -1.033 0.000 0.766 101 S HN 0.377 nan 8.310 nan 0.000 0.533 102 Y N 1.258 121.374 120.300 -0.306 0.000 2.584 102 Y HA 0.449 4.958 4.550 -0.069 0.000 0.254 102 Y C 1.563 176.936 175.900 -0.877 0.000 1.177 102 Y CA -0.349 57.556 58.100 -0.325 0.000 1.216 102 Y CB 0.415 38.839 38.460 -0.059 0.000 1.172 102 Y HN 0.355 nan 8.280 nan 0.000 0.529 103 G N 0.773 108.994 108.800 -0.965 0.000 2.225 103 G HA2 -0.080 3.840 3.960 -0.065 0.000 0.264 103 G HA3 -0.080 3.840 3.960 -0.065 0.000 0.264 103 G C 0.003 174.655 174.900 -0.413 0.000 1.060 103 G CA 0.172 44.588 45.100 -1.141 0.000 0.833 103 G HN 0.621 nan 8.290 nan 0.000 0.498 104 A N -0.573 122.074 122.820 -0.288 0.000 2.354 104 A HA 0.786 5.067 4.320 -0.065 0.000 0.321 104 A C 0.146 177.336 177.584 -0.657 0.000 1.125 104 A CA -0.550 51.287 52.037 -0.333 0.000 0.799 104 A CB 1.068 19.931 19.000 -0.229 0.000 1.293 104 A HN 0.465 nan 8.150 nan 0.000 0.452 105 N N 1.776 119.942 118.700 -0.890 0.000 2.415 105 N HA 0.185 4.886 4.740 -0.065 0.000 0.246 105 N C -1.637 173.489 175.510 -0.641 0.000 1.078 105 N CA -1.928 50.435 53.050 -1.145 0.000 0.942 105 N CB 1.187 39.131 38.487 -0.905 0.000 1.140 105 N HN 0.274 nan 8.380 nan 0.000 0.501 106 P HA -0.183 nan 4.420 nan 0.000 0.217 106 P C 1.334 178.244 177.300 -0.650 0.000 1.151 106 P CA 1.038 63.806 63.100 -0.552 0.000 0.849 106 P CB 0.402 31.659 31.700 -0.739 0.000 0.787 107 V N -0.035 119.533 119.914 -0.577 0.000 2.515 107 V HA -0.186 3.895 4.120 -0.065 0.000 0.250 107 V C 2.779 178.720 176.094 -0.256 0.000 1.058 107 V CA 1.419 63.502 62.300 -0.361 0.000 1.064 107 V CB -1.107 30.576 31.823 -0.233 0.000 0.675 107 V HN 0.039 nan 8.190 nan 0.000 0.461 108 L N -0.776 120.272 121.223 -0.292 0.000 2.131 108 L HA -0.061 4.240 4.340 -0.065 0.000 0.206 108 L C 2.458 179.166 176.870 -0.269 0.000 1.087 108 L CA 0.790 55.488 54.840 -0.236 0.000 0.767 108 L CB -0.574 41.348 42.059 -0.228 0.000 0.917 108 L HN 0.187 nan 8.230 nan 0.000 0.441 109 V N -0.305 119.376 119.914 -0.389 0.000 2.307 109 V HA -0.265 3.816 4.120 -0.065 0.000 0.245 109 V C 2.416 178.254 176.094 -0.427 0.000 1.045 109 V CA 1.588 63.590 62.300 -0.498 0.000 1.024 109 V CB -0.383 30.881 31.823 -0.932 0.000 0.651 109 V HN 0.402 nan 8.190 nan 0.000 0.449 110 Q N 0.033 119.625 119.800 -0.348 0.000 2.368 110 Q HA -0.215 4.086 4.340 -0.065 0.000 0.210 110 Q C 1.838 177.768 176.000 -0.117 0.000 0.982 110 Q CA 1.833 57.549 55.803 -0.145 0.000 0.884 110 Q CB -0.419 28.385 28.738 0.111 0.000 0.933 110 Q HN 0.746 nan 8.270 nan 0.000 0.460 111 D N -0.840 119.480 120.400 -0.133 0.000 2.201 111 D HA -0.084 4.517 4.640 -0.065 0.000 0.209 111 D C 1.198 177.440 176.300 -0.098 0.000 0.961 111 D CA 0.616 54.563 54.000 -0.088 0.000 0.861 111 D CB 0.286 41.036 40.800 -0.083 0.000 0.997 111 D HN 0.222 nan 8.370 nan 0.000 0.486 112 K N 0.450 120.771 120.400 -0.132 0.000 2.063 112 K HA -0.117 4.164 4.320 -0.065 0.000 0.208 112 K C 2.440 178.980 176.600 -0.100 0.000 1.048 112 K CA 0.779 56.995 56.287 -0.118 0.000 0.928 112 K CB -0.069 32.345 32.500 -0.143 0.000 0.713 112 K HN 0.223 nan 8.250 nan 0.000 0.442 113 L N 1.202 122.353 121.223 -0.121 0.000 2.017 113 L HA -0.194 4.107 4.340 -0.065 0.000 0.208 113 L C 2.653 179.479 176.870 -0.073 0.000 1.073 113 L CA 1.303 56.084 54.840 -0.098 0.000 0.745 113 L CB -0.468 41.507 42.059 -0.140 0.000 0.894 113 L HN 0.187 nan 8.230 nan 0.000 0.432 114 K N 0.846 121.202 120.400 -0.074 0.000 2.211 114 K HA -0.166 4.114 4.320 -0.065 0.000 0.204 114 K C 0.870 177.461 176.600 -0.015 0.000 1.047 114 K CA 1.519 57.787 56.287 -0.032 0.000 0.935 114 K CB -0.116 32.381 32.500 -0.005 0.000 0.728 114 K HN 0.473 nan 8.250 nan 0.000 0.452 115 N N -0.049 118.636 118.700 -0.026 0.000 2.295 115 N HA 0.115 4.816 4.740 -0.065 0.000 0.221 115 N C -0.838 174.667 175.510 -0.009 0.000 1.129 115 N CA -0.547 52.493 53.050 -0.015 0.000 0.836 115 N CB 1.054 39.527 38.487 -0.024 0.000 1.040 115 N HN 0.107 nan 8.380 nan 0.000 0.494 116 A N 0.878 123.695 122.820 -0.004 0.000 2.337 116 A HA 0.524 4.805 4.320 -0.065 0.000 0.331 116 A C -0.445 177.161 177.584 0.036 0.000 1.137 116 A CA -0.615 51.431 52.037 0.015 0.000 0.807 116 A CB 1.179 20.186 19.000 0.013 0.000 1.250 116 A HN 0.093 nan 8.150 nan 0.000 0.468 117 K N 1.264 121.700 120.400 0.061 0.000 2.425 117 K HA 0.544 4.825 4.320 -0.065 0.000 0.259 117 K C -1.415 175.249 176.600 0.106 0.000 0.978 117 K CA -0.393 55.938 56.287 0.073 0.000 0.883 117 K CB 1.947 34.495 32.500 0.079 0.000 1.110 117 K HN 0.407 nan 8.250 nan 0.000 0.436 118 V N 3.324 123.293 119.914 0.091 0.000 2.513 118 V HA 0.342 4.423 4.120 -0.065 0.000 0.299 118 V C -0.232 175.908 176.094 0.076 0.000 1.035 118 V CA -0.963 61.405 62.300 0.113 0.000 0.889 118 V CB 1.932 33.813 31.823 0.097 0.000 0.988 118 V HN 0.418 nan 8.190 nan 0.000 0.440 119 V N 5.901 125.866 119.914 0.084 0.000 2.435 119 V HA 0.479 4.560 4.120 -0.065 0.000 0.290 119 V C -0.168 175.895 176.094 -0.051 0.000 1.030 119 V CA -0.352 61.917 62.300 -0.051 0.000 0.881 119 V CB 1.779 33.447 31.823 -0.258 0.000 0.983 119 V HN 0.697 nan 8.190 nan 0.000 0.445 120 I N 6.325 126.853 120.570 -0.070 0.000 2.361 120 I HA 0.244 4.375 4.170 -0.065 0.000 0.282 120 I C -0.309 175.754 176.117 -0.090 0.000 1.075 120 I CA -0.482 60.793 61.300 -0.043 0.000 1.205 120 I CB 1.269 39.262 38.000 -0.012 0.000 1.406 120 I HN 0.385 nan 8.210 nan 0.000 0.481 121 L N 7.085 128.239 121.223 -0.116 0.000 2.384 121 L HA 0.564 4.865 4.340 -0.065 0.000 0.258 121 L C 0.409 177.239 176.870 -0.065 0.000 1.266 121 L CA 0.180 54.932 54.840 -0.146 0.000 1.162 121 L CB -0.529 41.410 42.059 -0.199 0.000 1.375 121 L HN 0.685 nan 8.230 nan 0.000 0.420 122 G N 2.196 110.971 108.800 -0.043 0.000 2.677 122 G HA2 -0.038 3.882 3.960 -0.065 0.000 0.321 122 G HA3 -0.038 3.882 3.960 -0.065 0.000 0.321 122 G C -0.406 174.502 174.900 0.012 0.000 1.449 122 G CA -0.472 44.624 45.100 -0.008 0.000 1.064 122 G HN 0.324 nan 8.290 nan 0.000 0.627 123 C N 2.984 122.305 119.300 0.035 0.000 2.638 123 C HA 0.647 5.068 4.460 -0.065 0.000 0.282 123 C C 1.855 176.900 174.990 0.093 0.000 1.473 123 C CA 0.228 59.283 59.018 0.062 0.000 1.781 123 C CB -0.701 27.092 27.740 0.090 0.000 2.780 123 C HN 1.100 nan 8.230 nan 0.000 0.531 124 G N 0.830 109.677 108.800 0.078 0.000 2.928 124 G HA2 0.431 4.352 3.960 -0.065 0.000 0.163 124 G HA3 0.431 4.352 3.960 -0.065 0.000 0.163 124 G C 1.328 176.265 174.900 0.061 0.000 1.573 124 G CA 0.660 45.817 45.100 0.096 0.000 1.084 124 G HN 0.363 nan 8.290 nan 0.000 0.569 125 G N 0.098 108.956 108.800 0.096 0.000 2.545 125 G HA2 -0.183 3.738 3.960 -0.065 0.000 0.217 125 G HA3 -0.183 3.738 3.960 -0.065 0.000 0.217 125 G C 1.729 176.699 174.900 0.117 0.000 1.218 125 G CA 1.461 46.625 45.100 0.107 0.000 0.787 125 G HN 0.321 nan 8.290 nan 0.000 0.571 126 I N 1.981 122.617 120.570 0.110 0.000 2.142 126 I HA -0.009 4.122 4.170 -0.065 0.000 0.240 126 I C 3.132 179.295 176.117 0.077 0.000 1.078 126 I CA 1.284 62.637 61.300 0.089 0.000 1.343 126 I CB -1.131 36.910 38.000 0.068 0.000 1.046 126 I HN 0.203 nan 8.210 nan 0.000 0.405 127 G N 0.642 109.472 108.800 0.050 0.000 2.599 127 G HA2 -0.371 3.550 3.960 -0.065 0.000 0.219 127 G HA3 -0.371 3.550 3.960 -0.065 0.000 0.219 127 G C 1.624 176.524 174.900 0.001 0.000 1.193 127 G CA 1.403 46.519 45.100 0.027 0.000 0.778 127 G HN 0.432 nan 8.290 nan 0.000 0.589 128 N N 0.146 118.823 118.700 -0.039 0.000 2.011 128 N HA -0.188 4.513 4.740 -0.065 0.000 0.199 128 N C 1.974 177.405 175.510 -0.132 0.000 1.047 128 N CA 1.866 54.827 53.050 -0.149 0.000 0.863 128 N CB -0.402 37.920 38.487 -0.275 0.000 1.056 128 N HN 0.453 nan 8.380 nan 0.000 0.427 129 H N 0.317 119.332 119.070 -0.091 0.000 2.319 129 H HA -0.047 4.484 4.556 -0.042 0.000 0.299 129 H C 2.243 177.543 175.328 -0.047 0.000 1.092 129 H CA 1.282 57.288 56.048 -0.069 0.000 1.302 129 H CB -0.390 29.335 29.762 -0.061 0.000 1.373 129 H HN -0.004 nan 8.280 nan 0.000 0.497 130 V N -0.514 119.450 119.914 0.084 0.000 2.343 130 V HA -0.279 3.802 4.120 -0.065 0.000 0.247 130 V C 2.532 178.637 176.094 0.018 0.000 1.051 130 V CA 2.029 64.357 62.300 0.046 0.000 1.036 130 V CB -0.667 31.184 31.823 0.048 0.000 0.654 130 V HN 0.444 nan 8.190 nan 0.000 0.451 131 S N -0.768 114.932 115.700 0.001 0.000 2.370 131 S HA -0.188 4.243 4.470 -0.065 0.000 0.226 131 S C 2.026 176.612 174.600 -0.023 0.000 1.033 131 S CA 1.914 60.108 58.200 -0.010 0.000 1.011 131 S CB -0.223 62.965 63.200 -0.021 0.000 0.852 131 S HN 0.374 nan 8.310 nan 0.000 0.457 132 V N 1.241 121.121 119.914 -0.057 0.000 2.548 132 V HA 0.006 4.087 4.120 -0.065 0.000 0.249 132 V C 1.912 177.986 176.094 -0.033 0.000 1.055 132 V CA 1.586 63.849 62.300 -0.061 0.000 1.065 132 V CB -0.426 31.324 31.823 -0.122 0.000 0.681 132 V HN 0.596 nan 8.190 nan 0.000 0.462 133 I N -0.294 120.261 120.570 -0.025 0.000 2.202 133 I HA -0.223 3.908 4.170 -0.065 0.000 0.242 133 I C 2.374 178.493 176.117 0.005 0.000 1.091 133 I CA 1.719 63.014 61.300 -0.008 0.000 1.368 133 I CB -0.320 37.679 38.000 -0.001 0.000 1.058 133 I HN 0.273 nan 8.210 nan 0.000 0.410 134 L N 0.577 121.806 121.223 0.011 0.000 2.042 134 L HA -0.225 4.076 4.340 -0.065 0.000 0.210 134 L C 2.902 179.779 176.870 0.012 0.000 1.076 134 L CA 1.434 56.284 54.840 0.017 0.000 0.749 134 L CB -0.893 41.182 42.059 0.027 0.000 0.893 134 L HN 0.261 nan 8.230 nan 0.000 0.432 135 A N 0.588 123.418 122.820 0.017 0.000 1.858 135 A HA -0.225 4.056 4.320 -0.065 0.000 0.216 135 A C 2.375 179.996 177.584 0.062 0.000 1.190 135 A CA 2.454 54.510 52.037 0.031 0.000 0.617 135 A CB -1.137 17.877 19.000 0.023 0.000 0.827 135 A HN 0.519 nan 8.150 nan 0.000 0.443 136 T N -3.003 111.585 114.554 0.057 0.000 3.051 136 T HA 0.017 4.328 4.350 -0.065 0.000 0.269 136 T C 1.600 176.387 174.700 0.145 0.000 1.127 136 T CA 1.457 63.618 62.100 0.101 0.000 1.107 136 T CB -0.142 68.754 68.868 0.047 0.000 0.898 136 T HN 0.233 nan 8.240 nan 0.000 0.517 137 S N 0.272 115.998 115.700 0.044 0.000 2.503 137 S HA 0.457 4.888 4.470 -0.065 0.000 0.217 137 S C 1.750 176.149 174.600 -0.334 0.000 0.999 137 S CA 0.335 58.511 58.200 -0.041 0.000 0.914 137 S CB 0.104 63.299 63.200 -0.009 0.000 0.782 137 S HN 0.906 nan 8.310 nan 0.000 0.520 138 G N 1.176 109.828 108.800 -0.248 0.000 2.192 138 G HA2 -0.155 3.766 3.960 -0.065 0.000 0.193 138 G HA3 -0.155 3.766 3.960 -0.065 0.000 0.193 138 G C 0.001 174.808 174.900 -0.155 0.000 0.999 138 G CA -0.666 44.198 45.100 -0.393 0.000 0.659 138 G HN 0.326 nan 8.290 nan 0.000 0.503 139 I N 2.673 123.198 120.570 -0.075 0.000 2.845 139 I HA 0.070 4.201 4.170 -0.065 0.000 0.290 139 I C 2.124 178.238 176.117 -0.004 0.000 1.202 139 I CA 1.243 62.528 61.300 -0.026 0.000 1.406 139 I CB -0.056 37.949 38.000 0.007 0.000 1.383 139 I HN 0.188 nan 8.210 nan 0.000 0.549 140 G N 6.435 115.233 108.800 -0.003 0.000 2.491 140 G HA2 -0.207 3.714 3.960 -0.065 0.000 0.218 140 G HA3 -0.207 3.714 3.960 -0.065 0.000 0.218 140 G C 0.635 175.551 174.900 0.026 0.000 1.180 140 G CA 0.417 45.527 45.100 0.017 0.000 0.774 140 G HN 0.692 nan 8.290 nan 0.000 0.562 141 E N -0.878 119.337 120.200 0.026 0.000 2.272 141 E HA 0.593 4.904 4.350 -0.065 0.000 0.269 141 E C -1.444 175.174 176.600 0.030 0.000 0.877 141 E CA -0.783 55.633 56.400 0.028 0.000 0.755 141 E CB 1.593 31.311 29.700 0.029 0.000 1.192 141 E HN 0.107 nan 8.360 nan 0.000 0.422 142 I N 4.663 125.247 120.570 0.024 0.000 2.499 142 I HA 0.320 4.450 4.170 -0.065 0.000 0.288 142 I C -0.755 175.366 176.117 0.007 0.000 1.048 142 I CA -1.048 60.264 61.300 0.020 0.000 1.062 142 I CB 1.730 39.741 38.000 0.019 0.000 1.238 142 I HN 0.507 nan 8.210 nan 0.000 0.426 143 I N 7.169 127.736 120.570 -0.006 0.000 2.307 143 I HA 0.315 4.446 4.170 -0.065 0.000 0.289 143 I C -0.128 175.960 176.117 -0.049 0.000 1.021 143 I CA -0.458 60.824 61.300 -0.031 0.000 1.224 143 I CB 0.902 38.871 38.000 -0.052 0.000 1.376 143 I HN 0.373 nan 8.210 nan 0.000 0.470 144 L N 7.278 128.480 121.223 -0.036 0.000 2.260 144 L HA 0.465 4.766 4.340 -0.065 0.000 0.289 144 L C 0.055 176.893 176.870 -0.053 0.000 1.057 144 L CA -0.070 54.750 54.840 -0.033 0.000 0.811 144 L CB 0.613 42.669 42.059 -0.004 0.000 1.184 144 L HN 0.374 nan 8.230 nan 0.000 0.429 145 I N 3.626 124.150 120.570 -0.078 0.000 2.362 145 I HA 0.507 4.638 4.170 -0.065 0.000 0.289 145 I C -0.609 175.467 176.117 -0.068 0.000 0.994 145 I CA -0.190 61.052 61.300 -0.096 0.000 1.158 145 I CB 1.646 39.545 38.000 -0.168 0.000 1.315 145 I HN 0.639 nan 8.210 nan 0.000 0.451 146 D N 4.742 125.110 120.400 -0.052 0.000 2.926 146 D HA 0.087 4.688 4.640 -0.065 0.000 0.272 146 D C -1.697 174.584 176.300 -0.031 0.000 1.172 146 D CA -0.473 53.507 54.000 -0.034 0.000 0.731 146 D CB 1.710 42.506 40.800 -0.007 0.000 1.282 146 D HN 0.488 nan 8.370 nan 0.000 0.430 147 N N 1.466 120.149 118.700 -0.029 0.000 2.687 147 N HA 0.301 5.001 4.740 -0.065 0.000 0.275 147 N C -1.944 173.545 175.510 -0.034 0.000 1.789 147 N CA -0.256 52.775 53.050 -0.031 0.000 0.806 147 N CB 0.394 38.862 38.487 -0.031 0.000 1.256 147 N HN 0.226 nan 8.380 nan 0.000 0.500 148 D N 0.034 120.414 120.400 -0.032 0.000 2.645 148 D HA 0.325 4.926 4.640 -0.065 0.000 0.228 148 D C -0.543 175.723 176.300 -0.057 0.000 1.148 148 D CA -0.311 53.666 54.000 -0.039 0.000 0.860 148 D CB 1.445 42.229 40.800 -0.027 0.000 1.548 148 D HN 0.094 nan 8.370 nan 0.000 0.460 149 Q N 0.224 119.984 119.800 -0.068 0.000 2.222 149 Q HA 0.542 4.843 4.340 -0.065 0.000 0.252 149 Q C -0.109 175.815 176.000 -0.127 0.000 0.926 149 Q CA -0.472 55.270 55.803 -0.103 0.000 0.899 149 Q CB 1.728 30.416 28.738 -0.083 0.000 1.250 149 Q HN 0.355 nan 8.270 nan 0.000 0.441 150 I N 1.670 122.104 120.570 -0.226 0.000 2.692 150 I HA 0.018 4.149 4.170 -0.065 0.000 0.284 150 I C 0.468 176.510 176.117 -0.124 0.000 1.159 150 I CA 0.464 61.601 61.300 -0.273 0.000 1.423 150 I CB 0.430 38.120 38.000 -0.517 0.000 1.380 150 I HN 0.512 nan 8.210 nan 0.000 0.580 151 E N 3.664 123.835 120.200 -0.049 0.000 2.355 151 E HA 0.196 4.507 4.350 -0.065 0.000 0.261 151 E C 0.304 176.912 176.600 0.014 0.000 0.943 151 E CA -0.763 55.628 56.400 -0.015 0.000 0.806 151 E CB 1.038 30.739 29.700 0.002 0.000 1.286 151 E HN 0.621 nan 8.360 nan 0.000 0.424 152 N N -0.115 118.593 118.700 0.012 0.000 2.250 152 N HA -0.135 4.566 4.740 -0.065 0.000 0.181 152 N C 1.488 177.020 175.510 0.037 0.000 1.017 152 N CA 1.234 54.298 53.050 0.023 0.000 0.866 152 N CB -0.512 37.983 38.487 0.012 0.000 0.985 152 N HN 0.330 nan 8.380 nan 0.000 0.429 153 T N 0.343 114.917 114.554 0.033 0.000 3.098 153 T HA 0.056 4.367 4.350 -0.065 0.000 0.266 153 T C 0.890 175.623 174.700 0.055 0.000 1.145 153 T CA 0.618 62.739 62.100 0.035 0.000 1.092 153 T CB -0.305 68.578 68.868 0.025 0.000 0.908 153 T HN 0.215 nan 8.240 nan 0.000 0.526 154 N N 0.630 119.378 118.700 0.081 0.000 2.405 154 N HA 0.214 4.915 4.740 -0.065 0.000 0.175 154 N C 1.595 177.183 175.510 0.129 0.000 1.051 154 N CA 0.211 53.334 53.050 0.122 0.000 0.899 154 N CB -0.189 38.416 38.487 0.196 0.000 1.000 154 N HN 0.393 nan 8.380 nan 0.000 0.451 155 L N 0.562 121.856 121.223 0.118 0.000 2.551 155 L HA -0.120 4.181 4.340 -0.065 0.000 0.230 155 L C 2.125 179.031 176.870 0.059 0.000 1.163 155 L CA 0.843 55.744 54.840 0.102 0.000 0.826 155 L CB -0.586 41.522 42.059 0.082 0.000 0.943 155 L HN 0.181 nan 8.230 nan 0.000 0.452 156 T N -0.505 114.080 114.554 0.052 0.000 2.857 156 T HA -0.078 4.233 4.350 -0.065 0.000 0.266 156 T C 1.983 176.692 174.700 0.015 0.000 1.048 156 T CA 1.295 63.413 62.100 0.031 0.000 1.139 156 T CB 0.184 69.072 68.868 0.032 0.000 0.874 156 T HN 0.405 nan 8.240 nan 0.000 0.455 157 R N -0.579 119.935 120.500 0.023 0.000 2.276 157 R HA 0.259 4.560 4.340 -0.065 0.000 0.195 157 R C 0.692 177.020 176.300 0.048 0.000 0.908 157 R CA -0.053 56.060 56.100 0.021 0.000 1.083 157 R CB 0.143 30.446 30.300 0.006 0.000 1.182 157 R HN 0.218 nan 8.270 nan 0.000 0.608 158 Q N 2.053 121.831 119.800 -0.036 0.000 2.780 158 Q HA 0.024 4.325 4.340 -0.065 0.000 0.234 158 Q C 0.941 176.761 176.000 -0.301 0.000 1.355 158 Q CA -0.026 55.613 55.803 -0.274 0.000 0.919 158 Q CB 0.862 29.281 28.738 -0.533 0.000 1.645 158 Q HN 0.033 nan 8.270 nan 0.000 0.568 159 V N 2.744 122.530 119.914 -0.213 0.000 2.944 159 V HA -0.251 3.830 4.120 -0.065 0.000 0.265 159 V C 1.137 177.101 176.094 -0.217 0.000 1.125 159 V CA 1.740 63.922 62.300 -0.196 0.000 1.145 159 V CB -0.090 31.565 31.823 -0.280 0.000 0.725 159 V HN 0.776 nan 8.190 nan 0.000 0.510 160 L N -1.372 119.647 121.223 -0.340 0.000 2.354 160 L HA 0.181 4.482 4.340 -0.065 0.000 0.212 160 L C 0.697 177.587 176.870 0.033 0.000 1.091 160 L CA -0.075 54.643 54.840 -0.202 0.000 0.828 160 L CB -0.211 41.698 42.059 -0.250 0.000 0.973 160 L HN 0.212 nan 8.230 nan 0.000 0.461 161 F N 0.040 119.976 119.950 -0.023 0.000 2.418 161 F HA 0.293 4.786 4.527 -0.056 0.000 0.341 161 F C 0.774 176.567 175.800 -0.011 0.000 1.120 161 F CA -0.907 57.085 58.000 -0.014 0.000 1.232 161 F CB 0.556 39.552 39.000 -0.007 0.000 1.175 161 F HN -0.203 nan 8.300 nan 0.000 0.569 162 S N 0.578 116.394 115.700 0.193 0.000 2.715 162 S HA 0.304 4.735 4.470 -0.065 0.000 0.307 162 S C 0.908 175.547 174.600 0.064 0.000 1.119 162 S CA -0.810 57.447 58.200 0.096 0.000 0.937 162 S CB 1.899 65.135 63.200 0.060 0.000 1.150 162 S HN 0.619 nan 8.310 nan 0.000 0.521 163 E N 1.296 121.520 120.200 0.040 0.000 2.077 163 E HA -0.146 4.165 4.350 -0.065 0.000 0.193 163 E C 1.760 178.363 176.600 0.005 0.000 0.989 163 E CA 1.423 57.837 56.400 0.022 0.000 0.800 163 E CB -0.347 29.363 29.700 0.016 0.000 0.746 163 E HN 0.859 nan 8.360 nan 0.000 0.452 164 D N 1.078 121.482 120.400 0.006 0.000 2.403 164 D HA -0.126 4.475 4.640 -0.065 0.000 0.227 164 D C 1.195 177.482 176.300 -0.020 0.000 0.995 164 D CA 1.092 55.089 54.000 -0.006 0.000 0.928 164 D CB -0.317 40.483 40.800 -0.001 0.000 0.887 164 D HN 0.108 nan 8.370 nan 0.000 0.529 165 D N -0.523 119.860 120.400 -0.028 0.000 2.389 165 D HA 0.099 4.700 4.640 -0.065 0.000 0.206 165 D C 0.876 177.105 176.300 -0.118 0.000 1.055 165 D CA -0.045 53.910 54.000 -0.074 0.000 0.856 165 D CB 0.688 41.437 40.800 -0.085 0.000 0.957 165 D HN 0.300 nan 8.370 nan 0.000 0.509 166 V N 1.136 121.001 119.914 -0.081 0.000 2.726 166 V HA 0.175 4.256 4.120 -0.065 0.000 0.304 166 V C 1.772 177.812 176.094 -0.089 0.000 1.115 166 V CA 1.616 63.866 62.300 -0.084 0.000 1.264 166 V CB 0.312 32.110 31.823 -0.042 0.000 0.867 166 V HN 0.549 nan 8.190 nan 0.000 0.498 167 G N 3.937 112.674 108.800 -0.105 0.000 2.345 167 G HA2 -0.219 3.702 3.960 -0.065 0.000 0.218 167 G HA3 -0.219 3.702 3.960 -0.065 0.000 0.218 167 G C 0.393 175.231 174.900 -0.104 0.000 1.058 167 G CA 0.160 45.208 45.100 -0.087 0.000 0.632 167 G HN 0.629 nan 8.290 nan 0.000 0.508 168 K N 1.030 121.354 120.400 -0.127 0.000 2.234 168 K HA 0.241 4.522 4.320 -0.065 0.000 0.251 168 K C 0.126 176.632 176.600 -0.157 0.000 1.011 168 K CA -0.264 55.946 56.287 -0.128 0.000 0.889 168 K CB 0.137 32.559 32.500 -0.130 0.000 1.011 168 K HN 0.243 nan 8.250 nan 0.000 0.505 169 N N 1.971 120.598 118.700 -0.122 0.000 2.497 169 N HA -0.011 4.690 4.740 -0.065 0.000 0.271 169 N C 0.696 176.118 175.510 -0.145 0.000 1.142 169 N CA 0.266 53.250 53.050 -0.112 0.000 0.965 169 N CB 1.161 39.607 38.487 -0.067 0.000 1.077 169 N HN 0.408 nan 8.380 nan 0.000 0.462 170 K N 0.762 121.073 120.400 -0.148 0.000 2.001 170 K HA -0.195 4.086 4.320 -0.065 0.000 0.214 170 K C 1.932 178.552 176.600 0.035 0.000 1.050 170 K CA 2.202 58.420 56.287 -0.115 0.000 0.934 170 K CB -0.308 32.223 32.500 0.053 0.000 0.718 170 K HN 0.703 nan 8.250 nan 0.000 0.443 171 T N -0.330 114.241 114.554 0.029 0.000 2.737 171 T HA -0.246 4.065 4.350 -0.065 0.000 0.269 171 T C 1.825 176.541 174.700 0.027 0.000 1.040 171 T CA 1.539 63.660 62.100 0.036 0.000 1.142 171 T CB -0.301 68.570 68.868 0.006 0.000 0.861 171 T HN 0.272 nan 8.240 nan 0.000 0.456 172 E N 0.788 120.985 120.200 -0.004 0.000 2.038 172 E HA -0.136 4.175 4.350 -0.065 0.000 0.195 172 E C 2.320 178.927 176.600 0.011 0.000 1.000 172 E CA 1.689 58.084 56.400 -0.009 0.000 0.803 172 E CB -0.184 29.496 29.700 -0.033 0.000 0.750 172 E HN 0.520 nan 8.360 nan 0.000 0.448 173 V N 1.577 121.495 119.914 0.008 0.000 2.307 173 V HA -0.244 3.837 4.120 -0.065 0.000 0.245 173 V C 2.587 178.777 176.094 0.160 0.000 1.045 173 V CA 1.501 63.838 62.300 0.062 0.000 1.024 173 V CB -0.489 31.332 31.823 -0.003 0.000 0.651 173 V HN 0.282 nan 8.190 nan 0.000 0.449 174 I N 0.216 120.933 120.570 0.245 0.000 2.151 174 I HA -0.344 3.786 4.170 -0.065 0.000 0.243 174 I C 2.643 178.807 176.117 0.080 0.000 1.080 174 I CA 2.222 63.628 61.300 0.176 0.000 1.339 174 I CB -0.451 37.638 38.000 0.148 0.000 1.039 174 I HN 0.323 nan 8.210 nan 0.000 0.409 175 K N 1.043 121.480 120.400 0.062 0.000 2.063 175 K HA -0.251 4.030 4.320 -0.065 0.000 0.208 175 K C 2.441 179.059 176.600 0.029 0.000 1.048 175 K CA 1.444 57.752 56.287 0.034 0.000 0.928 175 K CB -0.158 32.356 32.500 0.023 0.000 0.713 175 K HN 0.140 nan 8.250 nan 0.000 0.442 176 R N 0.672 121.192 120.500 0.033 0.000 2.070 176 R HA -0.149 4.152 4.340 -0.065 0.000 0.233 176 R C 1.796 178.111 176.300 0.025 0.000 1.137 176 R CA 1.788 57.903 56.100 0.024 0.000 0.945 176 R CB -0.240 30.074 30.300 0.023 0.000 0.845 176 R HN 0.233 nan 8.270 nan 0.000 0.430 177 E N 0.887 121.109 120.200 0.036 0.000 2.160 177 E HA -0.176 4.134 4.350 -0.065 0.000 0.195 177 E C 2.097 178.702 176.600 0.008 0.000 0.991 177 E CA 0.904 57.319 56.400 0.024 0.000 0.810 177 E CB -0.181 29.540 29.700 0.034 0.000 0.742 177 E HN 0.435 nan 8.360 nan 0.000 0.466 178 L N -0.172 121.058 121.223 0.012 0.000 2.023 178 L HA -0.144 4.156 4.340 -0.065 0.000 0.205 178 L C 2.285 179.162 176.870 0.013 0.000 1.073 178 L CA 0.470 55.314 54.840 0.007 0.000 0.745 178 L CB -0.388 41.678 42.059 0.010 0.000 0.900 178 L HN 0.156 nan 8.230 nan 0.000 0.435 179 L N 0.425 121.657 121.223 0.015 0.000 2.187 179 L HA -0.234 4.067 4.340 -0.065 0.000 0.213 179 L C 2.468 179.344 176.870 0.010 0.000 1.100 179 L CA 1.639 56.488 54.840 0.015 0.000 0.765 179 L CB -1.099 40.968 42.059 0.014 0.000 0.904 179 L HN 0.292 nan 8.230 nan 0.000 0.437 180 K N -0.490 119.914 120.400 0.007 0.000 2.148 180 K HA -0.137 4.144 4.320 -0.065 0.000 0.204 180 K C 2.077 178.676 176.600 -0.002 0.000 1.050 180 K CA 1.000 57.289 56.287 0.003 0.000 0.942 180 K CB 0.195 32.697 32.500 0.003 0.000 0.724 180 K HN 0.293 nan 8.250 nan 0.000 0.446 181 R N -0.602 119.898 120.500 -0.000 0.000 2.156 181 R HA 0.073 4.374 4.340 -0.065 0.000 0.207 181 R C 0.593 176.896 176.300 0.005 0.000 1.040 181 R CA 0.341 56.439 56.100 -0.003 0.000 1.013 181 R CB 0.204 30.500 30.300 -0.007 0.000 0.931 181 R HN -0.018 nan 8.270 nan 0.000 0.465 182 N N 0.587 119.298 118.700 0.019 0.000 2.716 182 N HA 0.022 4.723 4.740 -0.065 0.000 0.253 182 N C -0.079 175.450 175.510 0.033 0.000 1.170 182 N CA -0.046 53.027 53.050 0.038 0.000 0.807 182 N CB 1.367 39.904 38.487 0.085 0.000 1.183 182 N HN 0.024 nan 8.380 nan 0.000 0.524 183 S N 0.880 116.588 115.700 0.014 0.000 2.547 183 S HA -0.005 4.425 4.470 -0.065 0.000 0.235 183 S C 0.848 175.462 174.600 0.022 0.000 0.980 183 S CA 0.675 58.883 58.200 0.013 0.000 0.941 183 S CB 0.033 63.233 63.200 0.001 0.000 0.763 183 S HN 0.541 nan 8.310 nan 0.000 0.532 184 E N 0.436 120.659 120.200 0.037 0.000 2.463 184 E HA 0.303 4.613 4.350 -0.065 0.000 0.193 184 E C 0.616 177.255 176.600 0.066 0.000 1.041 184 E CA 0.161 56.592 56.400 0.051 0.000 0.879 184 E CB 0.386 30.124 29.700 0.063 0.000 0.997 184 E HN 0.775 nan 8.360 nan 0.000 0.478 185 I N 0.576 121.184 120.570 0.062 0.000 2.783 185 I HA 0.405 4.536 4.170 -0.065 0.000 0.312 185 I C 0.269 176.409 176.117 0.037 0.000 0.988 185 I CA -0.792 60.542 61.300 0.056 0.000 1.182 185 I CB 1.743 39.779 38.000 0.060 0.000 1.368 185 I HN -0.076 nan 8.210 nan 0.000 0.511 186 S N 2.467 118.187 115.700 0.032 0.000 2.520 186 S HA 0.715 5.146 4.470 -0.065 0.000 0.324 186 S C -0.807 173.806 174.600 0.021 0.000 1.069 186 S CA -0.403 57.812 58.200 0.025 0.000 1.121 186 S CB 0.179 63.393 63.200 0.023 0.000 0.971 186 S HN 0.966 nan 8.310 nan 0.000 0.463 187 V N 4.000 123.924 119.914 0.018 0.000 2.850 187 V HA 0.911 4.992 4.120 -0.065 0.000 0.315 187 V C 0.133 176.232 176.094 0.009 0.000 1.064 187 V CA -0.530 61.779 62.300 0.014 0.000 0.979 187 V CB 1.958 33.790 31.823 0.015 0.000 1.039 187 V HN 1.003 nan 8.190 nan 0.000 0.452 188 S N 1.401 117.104 115.700 0.004 0.000 2.565 188 S HA 0.685 5.116 4.470 -0.065 0.000 0.269 188 S C -1.424 173.170 174.600 -0.009 0.000 1.153 188 S CA -0.895 57.304 58.200 -0.002 0.000 0.835 188 S CB 2.248 65.446 63.200 -0.003 0.000 1.122 188 S HN 0.889 nan 8.310 nan 0.000 0.462 189 E N 1.691 121.883 120.200 -0.013 0.000 2.288 189 E HA 0.702 5.012 4.350 -0.065 0.000 0.268 189 E C -1.213 175.370 176.600 -0.029 0.000 0.885 189 E CA -1.207 55.181 56.400 -0.019 0.000 0.767 189 E CB 1.571 31.264 29.700 -0.012 0.000 1.220 189 E HN 0.479 nan 8.360 nan 0.000 0.427 190 I N 1.686 122.231 120.570 -0.042 0.000 2.476 190 I HA 0.237 4.368 4.170 -0.065 0.000 0.281 190 I C -0.235 175.852 176.117 -0.050 0.000 1.040 190 I CA -0.893 60.377 61.300 -0.049 0.000 1.094 190 I CB 1.094 39.051 38.000 -0.072 0.000 1.219 190 I HN 0.779 nan 8.210 nan 0.000 0.450 191 A N 7.411 130.207 122.820 -0.040 0.000 2.639 191 A HA 0.437 4.718 4.320 -0.065 0.000 0.295 191 A C -0.409 177.149 177.584 -0.044 0.000 1.443 191 A CA 0.262 52.276 52.037 -0.038 0.000 1.117 191 A CB -0.368 18.613 19.000 -0.032 0.000 1.098 191 A HN 0.617 nan 8.150 nan 0.000 0.552 192 L N 2.097 123.289 121.223 -0.051 0.000 2.556 192 L HA 0.674 4.975 4.340 -0.065 0.000 0.257 192 L C -1.686 175.152 176.870 -0.053 0.000 0.955 192 L CA -0.417 54.390 54.840 -0.056 0.000 0.850 192 L CB 2.290 44.302 42.059 -0.078 0.000 1.398 192 L HN 0.401 nan 8.230 nan 0.000 0.412 193 N N 3.509 122.187 118.700 -0.037 0.000 2.352 193 N HA 0.550 5.251 4.740 -0.065 0.000 0.291 193 N C -1.212 174.301 175.510 0.006 0.000 1.040 193 N CA -0.433 52.609 53.050 -0.013 0.000 0.864 193 N CB 2.091 40.579 38.487 0.001 0.000 1.440 193 N HN 0.478 nan 8.380 nan 0.000 0.483 194 I N 2.326 122.910 120.570 0.023 0.000 2.471 194 I HA 0.077 4.208 4.170 -0.065 0.000 0.294 194 I C 0.935 177.160 176.117 0.179 0.000 1.123 194 I CA 0.281 61.614 61.300 0.056 0.000 1.336 194 I CB -0.487 37.557 38.000 0.075 0.000 1.430 194 I HN 0.446 nan 8.210 nan 0.000 0.533 195 N N 3.455 122.235 118.700 0.133 0.000 2.348 195 N HA 0.033 4.734 4.740 -0.065 0.000 0.183 195 N C 0.082 175.733 175.510 0.235 0.000 1.094 195 N CA 0.381 53.561 53.050 0.218 0.000 0.885 195 N CB 1.017 39.585 38.487 0.135 0.000 1.065 195 N HN 0.581 nan 8.380 nan 0.000 0.472 196 D N -1.484 118.870 120.400 -0.077 0.000 2.655 196 D HA 0.067 4.668 4.640 -0.065 0.000 0.229 196 D C 0.099 175.854 176.300 -0.909 0.000 1.229 196 D CA -0.703 52.981 54.000 -0.527 0.000 0.807 196 D CB 0.967 41.643 40.800 -0.207 0.000 1.514 196 D HN -0.136 nan 8.370 nan 0.000 0.444 197 Y N 1.509 120.796 120.300 -1.689 0.000 2.405 197 Y HA -0.250 4.260 4.550 -0.066 0.000 0.282 197 Y C 1.844 177.449 175.900 -0.491 0.000 1.182 197 Y CA 2.674 60.047 58.100 -1.212 0.000 1.312 197 Y CB 0.015 37.824 38.460 -1.084 0.000 0.971 197 Y HN 0.421 nan 8.280 nan 0.000 0.560 198 T N -4.425 109.915 114.554 -0.356 0.000 3.107 198 T HA 0.009 4.320 4.350 -0.065 0.000 0.249 198 T C 1.314 175.906 174.700 -0.179 0.000 1.096 198 T CA 0.588 62.585 62.100 -0.171 0.000 1.012 198 T CB -0.086 68.740 68.868 -0.069 0.000 0.977 198 T HN 0.327 nan 8.240 nan 0.000 0.527 199 D N 1.255 121.493 120.400 -0.270 0.000 2.249 199 D HA 0.145 4.746 4.640 -0.065 0.000 0.205 199 D C 2.049 178.187 176.300 -0.271 0.000 0.962 199 D CA 0.380 54.258 54.000 -0.204 0.000 0.860 199 D CB 0.101 40.804 40.800 -0.160 0.000 0.955 199 D HN 0.375 nan 8.370 nan 0.000 0.505 200 L N 0.473 121.422 121.223 -0.458 0.000 2.081 200 L HA -0.227 4.074 4.340 -0.065 0.000 0.212 200 L C 2.248 178.731 176.870 -0.644 0.000 1.080 200 L CA 1.276 55.715 54.840 -0.669 0.000 0.754 200 L CB -0.634 40.749 42.059 -1.127 0.000 0.893 200 L HN 0.107 nan 8.230 nan 0.000 0.433 201 H N -0.006 118.789 119.070 -0.458 0.000 2.460 201 H HA -0.168 4.350 4.556 -0.064 0.000 0.297 201 H C 2.320 177.610 175.328 -0.064 0.000 1.103 201 H CA 1.858 57.838 56.048 -0.114 0.000 1.292 201 H CB -0.068 29.680 29.762 -0.022 0.000 1.376 201 H HN 0.344 nan 8.280 nan 0.000 0.531 202 K N 1.057 121.442 120.400 -0.026 0.000 2.504 202 K HA 0.151 4.432 4.320 -0.065 0.000 0.195 202 K C 0.595 177.145 176.600 -0.083 0.000 1.036 202 K CA 0.759 57.022 56.287 -0.040 0.000 0.984 202 K CB -0.435 32.023 32.500 -0.071 0.000 0.788 202 K HN 0.077 nan 8.250 nan 0.000 0.488 203 V N 2.756 122.588 119.914 -0.137 0.000 2.383 203 V HA 0.229 4.310 4.120 -0.065 0.000 0.275 203 V C -2.290 173.797 176.094 -0.011 0.000 1.036 203 V CA -2.108 60.049 62.300 -0.239 0.000 0.889 203 V CB 1.132 32.554 31.823 -0.668 0.000 0.985 203 V HN 0.269 nan 8.190 nan 0.000 0.459 204 P HA -0.007 nan 4.420 nan 0.000 0.271 204 P C -0.194 177.304 177.300 0.331 0.000 1.228 204 P CA -0.022 63.145 63.100 0.112 0.000 0.797 204 P CB 0.556 32.277 31.700 0.035 0.000 0.914 205 E N 0.234 120.607 120.200 0.288 0.000 2.249 205 E HA 0.559 4.869 4.350 -0.065 0.000 0.280 205 E C -1.108 175.670 176.600 0.297 0.000 1.016 205 E CA -0.673 55.920 56.400 0.321 0.000 0.830 205 E CB 0.602 30.413 29.700 0.185 0.000 1.081 205 E HN 0.477 nan 8.360 nan 0.000 0.395 206 A N 3.692 126.717 122.820 0.342 0.000 2.599 206 A HA 0.237 4.518 4.320 -0.065 0.000 0.290 206 A C -0.280 177.442 177.584 0.229 0.000 1.101 206 A CA -0.558 51.642 52.037 0.271 0.000 0.674 206 A CB 1.024 20.213 19.000 0.314 0.000 1.277 206 A HN 0.704 nan 8.150 nan 0.000 0.419 207 D N -0.372 120.143 120.400 0.191 0.000 2.133 207 D HA 0.003 4.604 4.640 -0.065 0.000 0.195 207 D C 0.522 176.991 176.300 0.282 0.000 0.997 207 D CA 2.545 56.663 54.000 0.197 0.000 0.840 207 D CB 0.174 41.070 40.800 0.160 0.000 0.947 207 D HN 0.491 nan 8.370 nan 0.000 0.452 208 I N -1.694 119.050 120.570 0.291 0.000 2.908 208 I HA 0.257 4.388 4.170 -0.065 0.000 0.300 208 I C -1.735 174.648 176.117 0.444 0.000 1.385 208 I CA -0.926 60.539 61.300 0.276 0.000 1.004 208 I CB 1.482 39.602 38.000 0.200 0.000 1.309 208 I HN -0.195 nan 8.210 nan 0.000 0.449 209 W N 6.017 127.389 121.300 0.121 0.000 2.376 209 W HA 0.520 5.139 4.660 -0.068 0.000 0.312 209 W C -0.681 175.907 176.519 0.115 0.000 1.060 209 W CA -0.931 56.482 57.345 0.114 0.000 1.221 209 W CB 1.622 31.160 29.460 0.130 0.000 1.281 209 W HN 0.019 nan 8.180 nan 0.000 0.456 210 V N 5.453 125.521 119.914 0.255 0.000 2.322 210 V HA 0.089 4.170 4.120 -0.065 0.000 0.258 210 V C 0.101 176.277 176.094 0.137 0.000 1.074 210 V CA -0.772 61.633 62.300 0.175 0.000 0.909 210 V CB 0.296 32.185 31.823 0.109 0.000 1.090 210 V HN 0.220 nan 8.190 nan 0.000 0.486 211 V N 4.782 124.797 119.914 0.169 0.000 2.326 211 V HA 0.081 4.161 4.120 -0.065 0.000 0.249 211 V C 1.320 177.439 176.094 0.042 0.000 1.114 211 V CA 0.858 63.210 62.300 0.087 0.000 1.028 211 V CB 0.630 32.492 31.823 0.064 0.000 1.170 211 V HN 0.955 nan 8.190 nan 0.000 0.494 212 S N 4.316 120.027 115.700 0.019 0.000 2.427 212 S HA 0.203 4.634 4.470 -0.065 0.000 0.224 212 S C 1.390 175.975 174.600 -0.024 0.000 1.047 212 S CA 0.570 58.772 58.200 0.004 0.000 0.953 212 S CB 0.056 63.267 63.200 0.019 0.000 0.824 212 S HN 0.887 nan 8.310 nan 0.000 0.502 213 A N 1.846 124.657 122.820 -0.015 0.000 2.615 213 A HA 0.175 4.456 4.320 -0.065 0.000 0.230 213 A C 0.060 177.630 177.584 -0.023 0.000 1.062 213 A CA 0.888 52.922 52.037 -0.005 0.000 0.758 213 A CB -0.212 18.792 19.000 0.006 0.000 0.995 213 A HN 0.751 nan 8.150 nan 0.000 0.511 214 D N -1.118 119.289 120.400 0.012 0.000 2.837 214 D HA 0.265 4.866 4.640 -0.065 0.000 0.340 214 D C -0.368 175.990 176.300 0.097 0.000 1.451 214 D CA -0.090 53.910 54.000 0.000 0.000 0.798 214 D CB 0.123 40.898 40.800 -0.042 0.000 1.169 214 D HN 0.501 nan 8.370 nan 0.000 0.449 215 H N 0.370 119.436 119.070 -0.007 0.000 3.083 215 H HA 0.324 4.840 4.556 -0.066 0.000 0.339 215 H C -2.959 172.385 175.328 0.026 0.000 1.020 215 H CA -1.315 54.750 56.048 0.028 0.000 1.360 215 H CB 1.918 31.708 29.762 0.048 0.000 1.811 215 H HN -0.078 nan 8.280 nan 0.000 0.493 216 P HA 0.004 nan 4.420 nan 0.000 0.280 216 P C 1.213 178.392 177.300 -0.201 0.000 1.278 216 P CA -0.259 62.660 63.100 -0.302 0.000 0.787 216 P CB 0.460 32.011 31.700 -0.248 0.000 1.163 217 F N -0.117 119.625 119.950 -0.347 0.000 2.128 217 F HA -0.051 4.436 4.527 -0.067 0.000 0.295 217 F C 1.065 176.665 175.800 -0.333 0.000 1.100 217 F CA 1.001 58.839 58.000 -0.270 0.000 1.260 217 F CB -1.837 37.029 39.000 -0.223 0.000 1.009 217 F HN 0.118 nan 8.300 nan 0.000 0.476 218 N N 2.161 119.729 118.700 -1.887 0.000 2.843 218 N HA 0.002 4.702 4.740 -0.065 0.000 0.284 218 N C 0.901 175.631 175.510 -1.301 0.000 1.274 218 N CA 0.204 52.260 53.050 -1.657 0.000 1.045 218 N CB 0.306 37.634 38.487 -1.931 0.000 1.370 218 N HN 0.553 nan 8.380 nan 0.000 0.525 219 L N -0.591 120.158 121.223 -0.791 0.000 2.249 219 L HA 0.271 4.572 4.340 -0.065 0.000 0.207 219 L C 1.688 178.406 176.870 -0.254 0.000 1.090 219 L CA 0.820 55.410 54.840 -0.417 0.000 0.802 219 L CB -0.282 41.665 42.059 -0.187 0.000 0.947 219 L HN 0.132 nan 8.230 nan 0.000 0.453 220 I N 0.429 120.774 120.570 -0.374 0.000 2.546 220 I HA -0.144 3.987 4.170 -0.065 0.000 0.255 220 I C 1.705 177.609 176.117 -0.355 0.000 1.163 220 I CA 1.189 62.245 61.300 -0.407 0.000 1.457 220 I CB -0.496 37.126 38.000 -0.630 0.000 1.092 220 I HN 0.389 nan 8.210 nan 0.000 0.434 221 N N -0.873 117.636 118.700 -0.319 0.000 2.250 221 N HA -0.172 4.529 4.740 -0.065 0.000 0.181 221 N C 1.405 176.953 175.510 0.062 0.000 1.017 221 N CA 0.985 53.958 53.050 -0.128 0.000 0.866 221 N CB -0.390 37.983 38.487 -0.191 0.000 0.985 221 N HN 0.285 nan 8.380 nan 0.000 0.429 222 W N 1.136 122.396 121.300 -0.067 0.000 2.354 222 W HA 0.019 4.640 4.660 -0.065 0.000 0.315 222 W C 2.102 178.681 176.519 0.100 0.000 1.206 222 W CA 0.365 57.778 57.345 0.112 0.000 1.290 222 W CB -1.110 28.417 29.460 0.110 0.000 1.152 222 W HN -0.125 nan 8.180 nan 0.000 0.489 223 V N 0.745 120.761 119.914 0.171 0.000 2.332 223 V HA -0.352 3.729 4.120 -0.065 0.000 0.248 223 V C 2.151 178.137 176.094 -0.181 0.000 1.055 223 V CA 2.225 64.494 62.300 -0.052 0.000 1.038 223 V CB -1.160 30.506 31.823 -0.262 0.000 0.651 223 V HN 0.318 nan 8.190 nan 0.000 0.450 224 N N 0.595 119.191 118.700 -0.174 0.000 2.007 224 N HA -0.284 4.417 4.740 -0.065 0.000 0.197 224 N C 2.037 177.537 175.510 -0.016 0.000 1.050 224 N CA 2.277 55.287 53.050 -0.068 0.000 0.856 224 N CB -0.208 38.316 38.487 0.061 0.000 1.050 224 N HN 0.485 nan 8.380 nan 0.000 0.423 225 K N 0.544 120.993 120.400 0.081 0.000 2.103 225 K HA -0.215 4.066 4.320 -0.065 0.000 0.207 225 K C 1.802 178.498 176.600 0.161 0.000 1.048 225 K CA 1.720 58.072 56.287 0.107 0.000 0.930 225 K CB -1.527 31.053 32.500 0.132 0.000 0.716 225 K HN 0.591 nan 8.250 nan 0.000 0.444 226 Y N -0.201 120.181 120.300 0.137 0.000 2.220 226 Y HA -0.128 4.383 4.550 -0.066 0.000 0.291 226 Y C 2.503 178.337 175.900 -0.110 0.000 1.129 226 Y CA 1.293 59.398 58.100 0.008 0.000 1.161 226 Y CB -0.414 37.926 38.460 -0.199 0.000 0.997 226 Y HN 0.304 nan 8.280 nan 0.000 0.522 227 C N -0.405 118.884 119.300 -0.018 0.000 2.422 227 C HA -0.097 4.324 4.460 -0.065 0.000 0.286 227 C C 2.602 177.562 174.990 -0.051 0.000 1.412 227 C CA 1.041 59.993 59.018 -0.110 0.000 1.786 227 C CB -1.233 26.539 27.740 0.052 0.000 1.835 227 C HN 0.516 nan 8.230 nan 0.000 0.533 228 V N 0.270 120.134 119.914 -0.082 0.000 2.951 228 V HA -0.006 4.075 4.120 -0.065 0.000 0.255 228 V C 2.616 178.673 176.094 -0.061 0.000 1.088 228 V CA 2.024 64.318 62.300 -0.010 0.000 1.109 228 V CB -0.707 31.076 31.823 -0.068 0.000 0.724 228 V HN 0.566 nan 8.190 nan 0.000 0.471 229 R N -0.347 120.042 120.500 -0.186 0.000 2.426 229 R HA 0.684 4.985 4.340 -0.065 0.000 0.263 229 R C 1.133 177.243 176.300 -0.316 0.000 0.961 229 R CA 0.836 56.811 56.100 -0.209 0.000 1.086 229 R CB -0.492 29.691 30.300 -0.195 0.000 1.186 229 R HN 0.545 nan 8.270 nan 0.000 0.537 230 A N -0.523 122.103 122.820 -0.323 0.000 2.701 230 A HA 0.268 4.549 4.320 -0.065 0.000 0.241 230 A C 0.322 177.815 177.584 -0.153 0.000 1.231 230 A CA 0.141 52.001 52.037 -0.295 0.000 1.003 230 A CB -0.272 18.433 19.000 -0.492 0.000 1.281 230 A HN 0.555 nan 8.150 nan 0.000 0.600 231 N N 0.133 118.782 118.700 -0.086 0.000 2.686 231 N HA -0.218 4.483 4.740 -0.065 0.000 0.261 231 N C -0.312 175.160 175.510 -0.062 0.000 1.001 231 N CA 1.057 54.089 53.050 -0.029 0.000 0.764 231 N CB -0.623 37.843 38.487 -0.036 0.000 0.898 231 N HN 0.690 nan 8.380 nan 0.000 0.544 232 Q N 0.298 120.054 119.800 -0.073 0.000 2.331 232 Q HA 0.546 4.847 4.340 -0.065 0.000 0.267 232 Q C -2.927 173.021 176.000 -0.087 0.000 1.006 232 Q CA -2.181 53.515 55.803 -0.180 0.000 0.818 232 Q CB 1.846 30.302 28.738 -0.469 0.000 1.276 232 Q HN -0.026 nan 8.270 nan 0.000 0.450 233 P HA 0.244 nan 4.420 nan 0.000 0.280 233 P C -1.685 175.598 177.300 -0.028 0.000 1.244 233 P CA -0.051 62.957 63.100 -0.152 0.000 0.784 233 P CB 0.311 31.899 31.700 -0.187 0.000 0.913 234 Y N 1.461 121.727 120.300 -0.057 0.000 2.597 234 Y HA 0.762 5.272 4.550 -0.067 0.000 0.340 234 Y C -1.830 174.081 175.900 0.020 0.000 1.097 234 Y CA -1.659 56.464 58.100 0.038 0.000 1.037 234 Y CB 1.232 39.753 38.460 0.102 0.000 1.305 234 Y HN 0.272 nan 8.280 nan 0.000 0.463 235 I N 3.649 124.365 120.570 0.243 0.000 2.478 235 I HA 0.349 4.480 4.170 -0.065 0.000 0.287 235 I C -1.403 174.868 176.117 0.258 0.000 1.042 235 I CA -0.637 60.746 61.300 0.137 0.000 1.067 235 I CB 1.212 39.245 38.000 0.054 0.000 1.233 235 I HN 0.958 nan 8.210 nan 0.000 0.431 236 N N 6.121 124.974 118.700 0.255 0.000 2.529 236 N HA 0.680 5.381 4.740 -0.065 0.000 0.278 236 N C -1.155 174.439 175.510 0.140 0.000 1.146 236 N CA -0.044 53.112 53.050 0.177 0.000 0.980 236 N CB 1.527 40.096 38.487 0.137 0.000 1.124 236 N HN 0.716 nan 8.380 nan 0.000 0.458 237 A N 1.551 124.429 122.820 0.096 0.000 2.547 237 A HA 0.736 5.017 4.320 -0.065 0.000 0.297 237 A C -0.241 177.354 177.584 0.018 0.000 1.056 237 A CA 0.013 52.117 52.037 0.112 0.000 0.688 237 A CB 1.537 20.618 19.000 0.134 0.000 1.282 237 A HN 0.909 nan 8.150 nan 0.000 0.400 238 G N -0.218 108.588 108.800 0.011 0.000 2.586 238 G HA2 0.666 4.587 3.960 -0.065 0.000 0.105 238 G HA3 0.666 4.587 3.960 -0.065 0.000 0.105 238 G C -1.360 173.487 174.900 -0.088 0.000 1.129 238 G CA 0.684 45.668 45.100 -0.193 0.000 1.127 238 G HN 2.276 nan 8.290 nan 0.000 0.532 239 Y N -2.311 118.019 120.300 0.050 0.000 2.638 239 Y HA 0.627 5.136 4.550 -0.068 0.000 0.334 239 Y C -1.088 174.833 175.900 0.035 0.000 1.182 239 Y CA -1.505 56.614 58.100 0.032 0.000 1.102 239 Y CB 1.163 39.641 38.460 0.030 0.000 1.343 239 Y HN 0.623 nan 8.280 nan 0.000 0.463 240 V N 3.927 123.968 119.914 0.212 0.000 2.225 240 V HA 0.328 4.409 4.120 -0.065 0.000 0.264 240 V C 0.230 176.417 176.094 0.155 0.000 1.067 240 V CA 0.057 62.445 62.300 0.146 0.000 0.903 240 V CB -0.912 30.919 31.823 0.012 0.000 1.136 240 V HN 1.007 nan 8.190 nan 0.000 0.456 241 N N 2.819 121.688 118.700 0.280 0.000 2.213 241 N HA -0.308 4.393 4.740 -0.065 0.000 0.179 241 N C 0.616 176.154 175.510 0.047 0.000 0.626 241 N CA 1.803 54.942 53.050 0.149 0.000 1.436 241 N CB -0.655 37.899 38.487 0.111 0.000 1.439 241 N HN 0.845 nan 8.380 nan 0.000 0.407 242 D N 1.230 121.630 120.400 -0.000 0.000 2.340 242 D HA 0.239 4.839 4.640 -0.065 0.000 0.220 242 D C 0.122 176.387 176.300 -0.058 0.000 1.039 242 D CA 0.502 54.498 54.000 -0.005 0.000 0.866 242 D CB 0.040 40.831 40.800 -0.015 0.000 0.913 242 D HN 0.377 nan 8.370 nan 0.000 0.523 243 I N 1.219 121.712 120.570 -0.128 0.000 2.330 243 I HA 0.407 4.538 4.170 -0.065 0.000 0.289 243 I C 0.209 176.301 176.117 -0.042 0.000 1.001 243 I CA -1.255 59.891 61.300 -0.255 0.000 1.193 243 I CB 1.406 39.046 38.000 -0.599 0.000 1.345 243 I HN 0.011 nan 8.210 nan 0.000 0.461 244 A N 6.630 129.471 122.820 0.034 0.000 2.407 244 A HA 0.626 4.906 4.320 -0.065 0.000 0.248 244 A C -0.278 177.407 177.584 0.169 0.000 1.082 244 A CA -0.095 52.028 52.037 0.143 0.000 0.785 244 A CB 0.618 19.701 19.000 0.139 0.000 1.020 244 A HN 0.509 nan 8.150 nan 0.000 0.489 245 V N 2.217 122.262 119.914 0.220 0.000 2.851 245 V HA 0.650 4.731 4.120 -0.065 0.000 0.307 245 V C -1.128 175.156 176.094 0.317 0.000 1.129 245 V CA -0.328 62.101 62.300 0.215 0.000 0.932 245 V CB 1.580 33.461 31.823 0.097 0.000 1.024 245 V HN 1.062 nan 8.190 nan 0.000 0.426 246 F N 1.236 121.223 119.950 0.061 0.000 2.631 246 F HA 1.009 5.511 4.527 -0.043 0.000 0.308 246 F C 0.037 175.873 175.800 0.060 0.000 1.097 246 F CA -0.507 57.526 58.000 0.054 0.000 0.952 246 F CB 1.587 40.616 39.000 0.048 0.000 1.307 246 F HN 1.243 nan 8.300 nan 0.000 0.450 247 G N 1.493 110.330 108.800 0.063 0.000 2.707 247 G HA2 0.145 4.066 3.960 -0.065 0.000 0.686 247 G HA3 0.145 4.066 3.960 -0.065 0.000 0.686 247 G C -3.395 171.523 174.900 0.031 0.000 1.315 247 G CA -0.733 44.340 45.100 -0.045 0.000 0.832 247 G HN 0.713 nan 8.290 nan 0.000 0.573 248 P HA 0.469 nan 4.420 nan 0.000 0.274 248 P C -0.484 176.768 177.300 -0.081 0.000 1.246 248 P CA -0.495 62.592 63.100 -0.022 0.000 0.795 248 P CB 1.358 33.064 31.700 0.011 0.000 1.006 249 L N 3.238 124.382 121.223 -0.132 0.000 2.262 249 L HA 0.346 4.647 4.340 -0.065 0.000 0.288 249 L C -0.961 175.728 176.870 -0.302 0.000 1.035 249 L CA -1.070 53.629 54.840 -0.236 0.000 0.820 249 L CB -0.545 41.383 42.059 -0.219 0.000 1.204 249 L HN 0.238 nan 8.230 nan 0.000 0.424 250 Y N 5.317 125.229 120.300 -0.646 0.000 2.336 250 Y HA 0.572 5.082 4.550 -0.067 0.000 0.335 250 Y C -0.859 174.787 175.900 -0.423 0.000 1.046 250 Y CA -0.550 57.205 58.100 -0.576 0.000 1.198 250 Y CB 1.048 38.974 38.460 -0.890 0.000 1.182 250 Y HN 0.366 nan 8.280 nan 0.000 0.502 251 V N 9.517 128.896 119.914 -0.891 0.000 2.409 251 V HA 0.317 4.398 4.120 -0.065 0.000 0.290 251 V C -2.288 173.272 176.094 -0.890 0.000 1.017 251 V CA -2.285 59.582 62.300 -0.722 0.000 0.841 251 V CB 1.367 33.021 31.823 -0.282 0.000 1.003 251 V HN 0.759 nan 8.190 nan 0.000 0.426 252 P HA 0.015 nan 4.420 nan 0.000 0.261 252 P C 1.068 178.226 177.300 -0.238 0.000 1.165 252 P CA 1.498 64.293 63.100 -0.508 0.000 0.759 252 P CB 0.399 31.955 31.700 -0.240 0.000 0.772 253 G N 2.502 111.240 108.800 -0.103 0.000 2.361 253 G HA2 -0.332 3.589 3.960 -0.065 0.000 0.294 253 G HA3 -0.332 3.589 3.960 -0.065 0.000 0.294 253 G C 0.715 175.578 174.900 -0.062 0.000 1.004 253 G CA 1.043 46.114 45.100 -0.049 0.000 0.870 253 G HN 0.664 nan 8.290 nan 0.000 0.510 254 K N -1.655 118.692 120.400 -0.090 0.000 2.620 254 K HA 0.200 4.481 4.320 -0.065 0.000 0.208 254 K C 1.147 177.713 176.600 -0.055 0.000 1.582 254 K CA 1.082 57.328 56.287 -0.070 0.000 1.083 254 K CB 0.615 33.067 32.500 -0.079 0.000 1.420 254 K HN 0.603 nan 8.250 nan 0.000 0.582 255 T N -2.751 111.765 114.554 -0.063 0.000 2.716 255 T HA 0.710 5.021 4.350 -0.065 0.000 0.286 255 T C 0.409 175.154 174.700 0.074 0.000 1.052 255 T CA -0.662 61.430 62.100 -0.014 0.000 1.024 255 T CB 1.513 70.354 68.868 -0.044 0.000 1.349 255 T HN 0.074 nan 8.240 nan 0.000 0.525 256 G N -1.157 107.690 108.800 0.078 0.000 2.642 256 G HA2 0.643 4.564 3.960 -0.065 0.000 0.291 256 G HA3 0.643 4.564 3.960 -0.065 0.000 0.291 256 G C -0.012 174.964 174.900 0.128 0.000 1.345 256 G CA -0.329 44.827 45.100 0.094 0.000 1.043 256 G HN 1.455 nan 8.290 nan 0.000 0.528 257 C N -4.093 115.235 119.300 0.047 0.000 3.308 257 C HA 0.563 4.984 4.460 -0.065 0.000 0.360 257 C C 0.893 175.918 174.990 0.059 0.000 1.695 257 C CA -0.972 58.056 59.018 0.017 0.000 1.366 257 C CB 0.293 27.933 27.740 -0.166 0.000 2.121 257 C HN 0.660 nan 8.230 nan 0.000 0.442 258 Y N 1.170 121.467 120.300 -0.005 0.000 2.665 258 Y HA 0.099 4.609 4.550 -0.067 0.000 0.320 258 Y C 1.916 177.805 175.900 -0.018 0.000 1.204 258 Y CA 1.361 59.463 58.100 0.004 0.000 1.315 258 Y CB -0.204 38.274 38.460 0.030 0.000 1.033 258 Y HN 0.633 nan 8.280 nan 0.000 0.509 259 E N -3.093 117.111 120.200 0.006 0.000 2.508 259 E HA 0.015 4.326 4.350 -0.065 0.000 0.217 259 E C 1.950 178.520 176.600 -0.049 0.000 0.896 259 E CA 0.339 56.725 56.400 -0.022 0.000 1.118 259 E CB -0.436 29.268 29.700 0.008 0.000 1.133 259 E HN 0.387 nan 8.360 nan 0.000 0.526 260 C N 1.373 120.645 119.300 -0.047 0.000 2.491 260 C HA -0.033 4.388 4.460 -0.065 0.000 0.283 260 C C 1.543 176.499 174.990 -0.057 0.000 1.238 260 C CA 0.839 59.833 59.018 -0.041 0.000 1.735 260 C CB -0.407 27.317 27.740 -0.026 0.000 2.080 260 C HN 0.330 nan 8.230 nan 0.000 0.463 272 K N 0.915 121.312 120.400 -0.005 0.000 2.229 272 K HA 0.454 4.735 4.320 -0.065 0.000 0.247 272 K C 1.607 178.204 176.600 -0.006 0.000 1.117 272 K CA 0.855 57.139 56.287 -0.005 0.000 1.036 272 K CB 0.027 32.525 32.500 -0.005 0.000 1.654 272 K HN 0.424 nan 8.250 nan 0.000 0.405 273 E N 1.925 122.122 120.200 -0.005 0.000 2.279 273 E HA -0.351 3.960 4.350 -0.065 0.000 0.205 273 E C 1.336 177.932 176.600 -0.007 0.000 1.028 273 E CA 2.262 58.659 56.400 -0.006 0.000 0.830 273 E CB -0.884 28.814 29.700 -0.004 0.000 0.736 273 E HN 0.766 nan 8.360 nan 0.000 0.478 274 N N 0.456 119.153 118.700 -0.006 0.000 2.039 274 N HA -0.092 4.609 4.740 -0.065 0.000 0.193 274 N C 1.956 177.461 175.510 -0.008 0.000 1.044 274 N CA 2.466 55.512 53.050 -0.006 0.000 0.847 274 N CB -0.305 38.179 38.487 -0.005 0.000 1.030 274 N HN 0.677 nan 8.380 nan 0.000 0.422 275 I N -2.014 118.551 120.570 -0.008 0.000 2.286 275 I HA -0.041 4.090 4.170 -0.065 0.000 0.245 275 I C 1.764 177.872 176.117 -0.014 0.000 1.104 275 I CA 1.719 63.013 61.300 -0.010 0.000 1.397 275 I CB -0.811 37.183 38.000 -0.010 0.000 1.072 275 I HN 0.018 nan 8.210 nan 0.000 0.417 276 D N 1.192 121.583 120.400 -0.015 0.000 2.315 276 D HA -0.240 4.361 4.640 -0.065 0.000 0.211 276 D C 2.202 178.488 176.300 -0.023 0.000 0.977 276 D CA 1.909 55.897 54.000 -0.019 0.000 0.894 276 D CB -0.089 40.701 40.800 -0.017 0.000 0.910 276 D HN 0.682 nan 8.370 nan 0.000 0.490 277 H N 0.443 119.503 119.070 -0.018 0.000 2.294 277 H HA 0.089 4.606 4.556 -0.065 0.000 0.306 277 H C 2.116 177.432 175.328 -0.020 0.000 1.065 277 H CA 1.534 57.572 56.048 -0.018 0.000 1.343 277 H CB -0.659 29.095 29.762 -0.013 0.000 1.396 277 H HN 0.104 nan 8.280 nan 0.000 0.506 278 K N 0.169 120.559 120.400 -0.016 0.000 2.074 278 K HA -0.086 4.194 4.320 -0.065 0.000 0.209 278 K C 2.306 178.893 176.600 -0.021 0.000 1.048 278 K CA 1.558 57.837 56.287 -0.015 0.000 0.926 278 K CB -0.350 32.144 32.500 -0.011 0.000 0.713 278 K HN 0.532 nan 8.250 nan 0.000 0.444 279 I N 1.981 122.535 120.570 -0.026 0.000 2.118 279 I HA -0.351 3.780 4.170 -0.065 0.000 0.241 279 I C 3.027 179.113 176.117 -0.051 0.000 1.070 279 I CA 2.278 63.557 61.300 -0.036 0.000 1.327 279 I CB -0.727 37.250 38.000 -0.038 0.000 1.034 279 I HN 0.287 nan 8.210 nan 0.000 0.405 280 K N 0.640 121.006 120.400 -0.057 0.000 2.057 280 K HA -0.159 4.121 4.320 -0.065 0.000 0.207 280 K C 2.079 178.640 176.600 -0.064 0.000 1.049 280 K CA 1.519 57.760 56.287 -0.078 0.000 0.931 280 K CB -1.258 31.199 32.500 -0.071 0.000 0.714 280 K HN 0.271 nan 8.250 nan 0.000 0.440 281 L N 0.464 121.663 121.223 -0.040 0.000 2.042 281 L HA -0.058 4.243 4.340 -0.065 0.000 0.210 281 L C 2.364 179.225 176.870 -0.016 0.000 1.076 281 L CA 1.863 56.688 54.840 -0.025 0.000 0.749 281 L CB -0.674 41.376 42.059 -0.016 0.000 0.893 281 L HN 0.477 nan 8.230 nan 0.000 0.432 282 I N -0.074 120.487 120.570 -0.013 0.000 2.353 282 I HA -0.269 3.862 4.170 -0.065 0.000 0.248 282 I C 2.032 178.160 176.117 0.019 0.000 1.119 282 I CA 0.772 62.075 61.300 0.005 0.000 1.417 282 I CB -0.324 37.680 38.000 0.005 0.000 1.078 282 I HN 0.324 nan 8.210 nan 0.000 0.421 283 N N 0.585 119.273 118.700 -0.021 0.000 2.309 283 N HA -0.118 4.583 4.740 -0.065 0.000 0.182 283 N C 1.973 177.477 175.510 -0.010 0.000 1.018 283 N CA 1.569 54.597 53.050 -0.037 0.000 0.876 283 N CB -0.134 38.271 38.487 -0.138 0.000 0.972 283 N HN 0.366 nan 8.380 nan 0.000 0.434 284 S N 0.219 115.901 115.700 -0.030 0.000 2.481 284 S HA 0.042 4.472 4.470 -0.065 0.000 0.231 284 S C 1.590 176.212 174.600 0.037 0.000 0.996 284 S CA 0.330 58.517 58.200 -0.022 0.000 0.942 284 S CB -0.026 63.149 63.200 -0.041 0.000 0.768 284 S HN 0.256 nan 8.310 nan 0.000 0.520 285 R N -0.220 120.313 120.500 0.054 0.000 2.297 285 R HA 0.320 4.621 4.340 -0.065 0.000 0.197 285 R C 0.040 176.382 176.300 0.069 0.000 0.943 285 R CA -0.331 55.798 56.100 0.049 0.000 1.038 285 R CB -0.209 30.108 30.300 0.030 0.000 0.957 285 R HN 0.442 nan 8.270 nan 0.000 0.484 286 F N 2.804 122.742 119.950 -0.019 0.000 2.629 286 F HA -0.066 4.420 4.527 -0.069 0.000 0.369 286 F C -0.033 175.777 175.800 0.016 0.000 1.125 286 F CA 0.385 58.381 58.000 -0.006 0.000 1.330 286 F CB 0.506 39.496 39.000 -0.017 0.000 1.071 286 F HN -0.260 nan 8.300 nan 0.000 0.595 287 K N 7.294 127.047 120.400 -1.077 0.000 2.535 287 K HA 0.304 4.585 4.320 -0.065 0.000 0.250 287 K C -2.760 173.214 176.600 -1.044 0.000 0.948 287 K CA -1.714 54.133 56.287 -0.734 0.000 0.796 287 K CB 1.641 33.942 32.500 -0.332 0.000 1.216 287 K HN 0.385 nan 8.250 nan 0.000 0.432 288 P HA 0.085 nan 4.420 nan 0.000 0.268 288 P C -0.494 176.741 177.300 -0.110 0.000 1.205 288 P CA -0.344 62.635 63.100 -0.200 0.000 0.771 288 P CB 0.700 32.536 31.700 0.226 0.000 0.858 289 A N 2.923 125.721 122.820 -0.038 0.000 3.056 289 A HA 0.303 4.584 4.320 -0.065 0.000 0.274 289 A C 1.076 178.623 177.584 -0.062 0.000 1.661 289 A CA -0.328 51.677 52.037 -0.054 0.000 1.363 289 A CB -1.426 17.549 19.000 -0.043 0.000 1.139 289 A HN 0.657 nan 8.150 nan 0.000 0.598 290 T N -1.433 113.075 114.554 -0.077 0.000 2.906 290 T HA 0.277 4.588 4.350 -0.065 0.000 0.329 290 T C -0.496 174.202 174.700 -0.003 0.000 1.091 290 T CA 0.362 62.371 62.100 -0.151 0.000 1.127 290 T CB 0.298 69.120 68.868 -0.076 0.000 1.035 290 T HN 0.994 nan 8.240 nan 0.000 0.547 291 F N 1.258 121.035 119.950 -0.289 0.000 2.683 291 F HA 0.565 5.080 4.527 -0.020 0.000 0.333 291 F C 0.481 176.157 175.800 -0.206 0.000 1.160 291 F CA -1.013 56.872 58.000 -0.192 0.000 1.099 291 F CB 0.335 39.239 39.000 -0.160 0.000 1.344 291 F HN 0.847 nan 8.300 nan 0.000 0.534 292 A N 6.244 128.836 122.820 -0.380 0.000 1.883 292 A HA -0.008 4.273 4.320 -0.065 0.000 0.217 292 A C -0.993 176.276 177.584 -0.526 0.000 1.186 292 A CA 2.155 53.957 52.037 -0.390 0.000 0.624 292 A CB -1.651 17.186 19.000 -0.271 0.000 0.822 292 A HN 0.620 nan 8.150 nan 0.000 0.444 293 P HA -0.148 nan 4.420 nan 0.000 0.216 293 P C 1.647 178.727 177.300 -0.367 0.000 1.154 293 P CA 1.511 64.264 63.100 -0.578 0.000 0.865 293 P CB -0.120 31.148 31.700 -0.720 0.000 0.789 294 V N -0.395 119.314 119.914 -0.342 0.000 2.358 294 V HA -0.257 3.824 4.120 -0.065 0.000 0.246 294 V C 2.351 178.370 176.094 -0.126 0.000 1.047 294 V CA 2.238 64.452 62.300 -0.144 0.000 1.035 294 V CB -1.353 30.424 31.823 -0.078 0.000 0.658 294 V HN 0.169 nan 8.190 nan 0.000 0.452 295 N N 0.856 119.424 118.700 -0.219 0.000 2.043 295 N HA -0.204 4.497 4.740 -0.065 0.000 0.193 295 N C 1.601 176.991 175.510 -0.199 0.000 1.037 295 N CA 2.360 55.331 53.050 -0.131 0.000 0.851 295 N CB -0.375 37.998 38.487 -0.191 0.000 1.027 295 N HN 0.599 nan 8.380 nan 0.000 0.422 296 N N -0.776 117.708 118.700 -0.360 0.000 2.104 296 N HA -0.145 4.556 4.740 -0.065 0.000 0.190 296 N C 1.620 176.994 175.510 -0.227 0.000 1.024 296 N CA 1.312 54.095 53.050 -0.445 0.000 0.853 296 N CB -0.032 38.198 38.487 -0.428 0.000 1.008 296 N HN 0.047 nan 8.380 nan 0.000 0.424 297 V N 1.594 121.414 119.914 -0.156 0.000 2.295 297 V HA -0.235 3.846 4.120 -0.065 0.000 0.246 297 V C 2.450 178.477 176.094 -0.111 0.000 1.049 297 V CA 1.956 64.195 62.300 -0.103 0.000 1.024 297 V CB -0.880 30.917 31.823 -0.045 0.000 0.648 297 V HN 0.345 nan 8.190 nan 0.000 0.447 298 A N -0.121 122.674 122.820 -0.041 0.000 1.933 298 A HA -0.116 4.165 4.320 -0.065 0.000 0.218 298 A C 2.380 179.926 177.584 -0.063 0.000 1.175 298 A CA 2.191 54.233 52.037 0.009 0.000 0.628 298 A CB -0.697 18.387 19.000 0.139 0.000 0.814 298 A HN 0.579 nan 8.150 nan 0.000 0.444 299 A N -0.378 122.407 122.820 -0.059 0.000 1.929 299 A HA 0.294 4.575 4.320 -0.065 0.000 0.216 299 A C 2.489 180.031 177.584 -0.070 0.000 1.176 299 A CA 1.697 53.713 52.037 -0.034 0.000 0.628 299 A CB -0.952 18.054 19.000 0.009 0.000 0.816 299 A HN 0.984 nan 8.150 nan 0.000 0.444 300 A N 0.015 122.772 122.820 -0.104 0.000 1.883 300 A HA -0.095 4.186 4.320 -0.065 0.000 0.217 300 A C 2.160 179.636 177.584 -0.181 0.000 1.186 300 A CA 1.612 53.586 52.037 -0.104 0.000 0.624 300 A CB -0.664 18.277 19.000 -0.099 0.000 0.822 300 A HN 0.463 nan 8.150 nan 0.000 0.444 301 L N -1.029 119.985 121.223 -0.348 0.000 2.093 301 L HA -0.191 4.110 4.340 -0.065 0.000 0.208 301 L C 2.820 179.378 176.870 -0.520 0.000 1.085 301 L CA 1.143 55.613 54.840 -0.617 0.000 0.755 301 L CB -0.629 40.631 42.059 -1.333 0.000 0.904 301 L HN 0.697 nan 8.230 nan 0.000 0.435 302 C N 0.202 119.295 119.300 -0.346 0.000 2.432 302 C HA -0.163 4.258 4.460 -0.065 0.000 0.277 302 C C 3.113 178.096 174.990 -0.011 0.000 1.249 302 C CA 0.975 59.961 59.018 -0.054 0.000 1.725 302 C CB -0.676 27.082 27.740 0.031 0.000 2.028 302 C HN 0.561 nan 8.230 nan 0.000 0.477 303 A N 0.317 123.119 122.820 -0.031 0.000 1.933 303 A HA 0.148 4.429 4.320 -0.065 0.000 0.218 303 A C 2.485 180.076 177.584 0.011 0.000 1.175 303 A CA 2.126 54.166 52.037 0.006 0.000 0.628 303 A CB -1.144 17.858 19.000 0.002 0.000 0.814 303 A HN 0.903 nan 8.150 nan 0.000 0.444 304 A N -0.178 122.625 122.820 -0.029 0.000 1.933 304 A HA -0.183 4.098 4.320 -0.065 0.000 0.218 304 A C 1.785 179.388 177.584 0.033 0.000 1.175 304 A CA 2.006 54.042 52.037 -0.002 0.000 0.628 304 A CB -0.548 18.428 19.000 -0.039 0.000 0.814 304 A HN 0.436 nan 8.150 nan 0.000 0.444 305 D N -0.642 119.780 120.400 0.037 0.000 2.144 305 D HA -0.064 4.537 4.640 -0.065 0.000 0.200 305 D C 2.026 178.388 176.300 0.103 0.000 0.978 305 D CA 1.102 55.150 54.000 0.080 0.000 0.833 305 D CB -0.148 40.735 40.800 0.138 0.000 0.961 305 D HN 0.186 nan 8.370 nan 0.000 0.470 306 V N 0.858 120.835 119.914 0.104 0.000 2.307 306 V HA -0.204 3.877 4.120 -0.065 0.000 0.245 306 V C 2.460 178.655 176.094 0.168 0.000 1.045 306 V CA 1.107 63.496 62.300 0.148 0.000 1.024 306 V CB -0.336 31.558 31.823 0.118 0.000 0.651 306 V HN 0.219 nan 8.190 nan 0.000 0.449 307 I N -0.423 120.227 120.570 0.133 0.000 2.208 307 I HA -0.295 3.836 4.170 -0.065 0.000 0.245 307 I C 2.535 178.765 176.117 0.189 0.000 1.097 307 I CA 1.739 63.137 61.300 0.163 0.000 1.363 307 I CB -0.414 37.704 38.000 0.197 0.000 1.051 307 I HN 0.288 nan 8.210 nan 0.000 0.413 308 K N 0.154 120.609 120.400 0.091 0.000 2.031 308 K HA -0.163 4.118 4.320 -0.065 0.000 0.205 308 K C 2.111 178.677 176.600 -0.056 0.000 1.049 308 K CA 1.332 57.531 56.287 -0.146 0.000 0.939 308 K CB -0.305 32.026 32.500 -0.282 0.000 0.717 308 K HN 0.106 nan 8.250 nan 0.000 0.438 309 F N 1.847 121.744 119.950 -0.088 0.000 2.154 309 F HA -0.192 4.296 4.527 -0.066 0.000 0.301 309 F C 1.704 177.471 175.800 -0.054 0.000 1.087 309 F CA 1.450 59.407 58.000 -0.072 0.000 1.274 309 F CB -0.054 38.920 39.000 -0.042 0.000 1.009 309 F HN -0.070 nan 8.300 nan 0.000 0.485 310 I N -0.709 119.814 120.570 -0.079 0.000 2.716 310 I HA -0.032 4.099 4.170 -0.065 0.000 0.259 310 I C 2.455 178.487 176.117 -0.142 0.000 1.172 310 I CA 1.019 62.218 61.300 -0.169 0.000 1.478 310 I CB -0.851 37.141 38.000 -0.012 0.000 1.104 310 I HN 0.246 nan 8.210 nan 0.000 0.439 311 G N -0.045 108.730 108.800 -0.043 0.000 2.838 311 G HA2 -0.042 3.879 3.960 -0.065 0.000 0.210 311 G HA3 -0.042 3.879 3.960 -0.065 0.000 0.210 311 G C 1.031 175.946 174.900 0.026 0.000 1.153 311 G CA -0.062 45.044 45.100 0.010 0.000 0.778 311 G HN 0.304 nan 8.290 nan 0.000 0.539 312 K N -1.409 118.935 120.400 -0.093 0.000 3.363 312 K HA -0.353 3.928 4.320 -0.065 0.000 0.313 312 K C 1.383 177.926 176.600 -0.095 0.000 1.259 312 K CA 1.382 57.587 56.287 -0.137 0.000 0.942 312 K CB -1.850 30.565 32.500 -0.141 0.000 1.229 312 K HN 0.741 nan 8.250 nan 0.000 0.440 313 Y N -1.194 119.001 120.300 -0.175 0.000 2.457 313 Y HA 0.296 4.804 4.550 -0.069 0.000 0.292 313 Y C 0.820 176.628 175.900 -0.154 0.000 1.125 313 Y CA 0.456 58.455 58.100 -0.168 0.000 1.254 313 Y CB 0.323 38.673 38.460 -0.184 0.000 1.012 313 Y HN 0.052 nan 8.280 nan 0.000 0.555 314 S N -0.220 115.058 115.700 -0.704 0.000 2.570 314 S HA 0.309 4.740 4.470 -0.065 0.000 0.270 314 S C -1.466 172.920 174.600 -0.356 0.000 1.149 314 S CA -0.935 56.956 58.200 -0.516 0.000 0.837 314 S CB 1.166 63.867 63.200 -0.832 0.000 1.124 314 S HN 0.205 nan 8.310 nan 0.000 0.465 315 E N 2.628 122.720 120.200 -0.179 0.000 2.290 315 E HA 0.302 4.613 4.350 -0.065 0.000 0.277 315 E C -2.357 174.198 176.600 -0.075 0.000 1.035 315 E CA -1.747 54.595 56.400 -0.096 0.000 0.873 315 E CB 0.536 30.214 29.700 -0.037 0.000 1.029 315 E HN 0.364 nan 8.360 nan 0.000 0.419 316 P HA 0.021 nan 4.420 nan 0.000 0.266 316 P C 0.836 178.158 177.300 0.037 0.000 1.195 316 P CA 0.064 63.171 63.100 0.012 0.000 0.768 316 P CB 0.637 32.366 31.700 0.048 0.000 0.838 317 L N 1.561 122.842 121.223 0.096 0.000 2.156 317 L HA -0.117 4.184 4.340 -0.065 0.000 0.208 317 L C 1.807 178.704 176.870 0.044 0.000 1.095 317 L CA 1.736 56.640 54.840 0.107 0.000 0.770 317 L CB -0.733 41.460 42.059 0.223 0.000 0.914 317 L HN 0.424 nan 8.230 nan 0.000 0.439 318 S N -0.503 115.226 115.700 0.049 0.000 2.710 318 S HA 0.175 4.606 4.470 -0.065 0.000 0.224 318 S C 0.587 175.146 174.600 -0.069 0.000 0.948 318 S CA -0.439 57.714 58.200 -0.078 0.000 0.949 318 S CB -0.744 62.388 63.200 -0.113 0.000 0.778 318 S HN 0.196 nan 8.310 nan 0.000 0.498 319 L N 2.709 123.904 121.223 -0.046 0.000 2.534 319 L HA 0.145 4.446 4.340 -0.065 0.000 0.271 319 L C 0.497 177.334 176.870 -0.055 0.000 1.178 319 L CA -0.139 54.667 54.840 -0.057 0.000 0.907 319 L CB -0.231 41.807 42.059 -0.036 0.000 1.164 319 L HN 0.333 nan 8.230 nan 0.000 0.482 320 N N 1.788 120.456 118.700 -0.054 0.000 2.778 320 N HA -0.205 4.496 4.740 -0.065 0.000 0.249 320 N C -0.406 175.074 175.510 -0.049 0.000 1.069 320 N CA 1.248 54.275 53.050 -0.038 0.000 0.831 320 N CB -0.666 37.802 38.487 -0.031 0.000 1.142 320 N HN 0.621 nan 8.380 nan 0.000 0.573 321 K N 0.030 120.388 120.400 -0.070 0.000 2.498 321 K HA 0.390 4.671 4.320 -0.065 0.000 0.254 321 K C -0.370 176.152 176.600 -0.129 0.000 0.933 321 K CA -0.594 55.638 56.287 -0.092 0.000 0.806 321 K CB 2.652 35.089 32.500 -0.106 0.000 1.301 321 K HN 0.007 nan 8.250 nan 0.000 0.432 322 R N 3.814 124.251 120.500 -0.104 0.000 2.246 322 R HA 0.385 4.686 4.340 -0.065 0.000 0.332 322 R C -0.908 175.303 176.300 -0.148 0.000 0.974 322 R CA -0.378 55.659 56.100 -0.105 0.000 0.837 322 R CB 0.345 30.643 30.300 -0.004 0.000 1.145 322 R HN 0.521 nan 8.270 nan 0.000 0.467 323 I N 2.878 123.240 120.570 -0.348 0.000 2.392 323 I HA 0.415 4.546 4.170 -0.065 0.000 0.295 323 I C 0.625 176.716 176.117 -0.043 0.000 0.985 323 I CA -0.651 60.480 61.300 -0.282 0.000 1.221 323 I CB 2.111 39.732 38.000 -0.631 0.000 1.366 323 I HN 0.679 nan 8.210 nan 0.000 0.467 324 G N 6.689 115.599 108.800 0.183 0.000 2.530 324 G HA2 0.738 4.659 3.960 -0.065 0.000 0.316 324 G HA3 0.738 4.659 3.960 -0.065 0.000 0.316 324 G C -0.867 174.317 174.900 0.472 0.000 1.298 324 G CA -0.404 44.855 45.100 0.264 0.000 0.948 324 G HN 0.464 nan 8.290 nan 0.000 0.486 325 I N 2.418 123.198 120.570 0.350 0.000 2.411 325 I HA 0.266 4.397 4.170 -0.065 0.000 0.284 325 I C 0.011 176.352 176.117 0.372 0.000 1.012 325 I CA -0.748 60.810 61.300 0.431 0.000 1.119 325 I CB 1.497 39.678 38.000 0.301 0.000 1.261 325 I HN 0.414 nan 8.210 nan 0.000 0.448 326 W N 3.945 125.309 121.300 0.106 0.000 2.034 326 W HA 0.048 4.662 4.660 -0.078 0.000 0.357 326 W C 1.206 177.780 176.519 0.092 0.000 1.326 326 W CA 0.017 57.418 57.345 0.093 0.000 1.318 326 W CB 1.039 30.543 29.460 0.074 0.000 1.193 326 W HN 0.605 nan 8.180 nan 0.000 0.620 327 S N -1.680 114.176 115.700 0.260 0.000 2.651 327 S HA -0.086 4.345 4.470 -0.065 0.000 0.259 327 S C 0.396 175.112 174.600 0.193 0.000 1.073 327 S CA 0.253 58.575 58.200 0.204 0.000 1.090 327 S CB -0.089 63.223 63.200 0.186 0.000 1.042 327 S HN 0.515 nan 8.310 nan 0.000 0.581 328 D N 0.614 121.135 120.400 0.200 0.000 2.363 328 D HA 0.319 4.920 4.640 -0.065 0.000 0.214 328 D C 0.279 176.680 176.300 0.168 0.000 1.093 328 D CA -0.110 53.981 54.000 0.152 0.000 0.837 328 D CB 0.194 41.061 40.800 0.112 0.000 0.948 328 D HN 0.519 nan 8.370 nan 0.000 0.507 329 E N 0.058 120.391 120.200 0.223 0.000 2.372 329 E HA 0.230 4.541 4.350 -0.065 0.000 0.279 329 E C -0.940 175.743 176.600 0.138 0.000 0.946 329 E CA -0.861 55.632 56.400 0.154 0.000 0.769 329 E CB 1.651 31.436 29.700 0.143 0.000 1.230 329 E HN -0.108 nan 8.360 nan 0.000 0.442 330 I N 3.984 124.591 120.570 0.061 0.000 2.357 330 I HA 0.196 4.327 4.170 -0.065 0.000 0.300 330 I C 0.035 176.151 176.117 -0.001 0.000 1.159 330 I CA 0.651 61.982 61.300 0.051 0.000 1.339 330 I CB -1.056 36.961 38.000 0.027 0.000 1.458 330 I HN 0.411 nan 8.210 nan 0.000 0.577 331 K N 6.524 126.945 120.400 0.035 0.000 2.583 331 K HA 0.500 4.781 4.320 -0.065 0.000 0.260 331 K C -2.183 174.461 176.600 0.073 0.000 0.931 331 K CA -0.640 55.593 56.287 -0.089 0.000 0.849 331 K CB 2.729 34.949 32.500 -0.468 0.000 1.347 331 K HN 0.428 nan 8.250 nan 0.000 0.425 332 I N 2.817 123.423 120.570 0.060 0.000 2.647 332 I HA 0.513 4.644 4.170 -0.065 0.000 0.295 332 I C -1.716 174.500 176.117 0.165 0.000 1.078 332 I CA -0.518 60.909 61.300 0.211 0.000 1.048 332 I CB 1.771 39.881 38.000 0.183 0.000 1.239 332 I HN 0.778 nan 8.210 nan 0.000 0.421 333 H N 5.153 124.324 119.070 0.168 0.000 3.038 333 H HA 0.486 5.001 4.556 -0.068 0.000 0.362 333 H C -1.793 173.607 175.328 0.121 0.000 1.167 333 H CA -0.470 55.633 56.048 0.091 0.000 1.197 333 H CB 2.208 31.982 29.762 0.020 0.000 1.840 333 H HN 0.641 nan 8.280 nan 0.000 0.540 334 S N 4.319 119.830 115.700 -0.314 0.000 2.500 334 S HA 0.330 4.761 4.470 -0.065 0.000 0.301 334 S C -0.606 173.927 174.600 -0.110 0.000 1.092 334 S CA -1.018 57.108 58.200 -0.125 0.000 1.030 334 S CB 2.581 65.695 63.200 -0.143 0.000 1.031 334 S HN 0.514 nan 8.310 nan 0.000 0.483 335 Q N 2.511 122.325 119.800 0.024 0.000 2.349 335 Q HA 0.379 4.680 4.340 -0.065 0.000 0.254 335 Q C -0.576 175.408 176.000 -0.027 0.000 0.980 335 Q CA -0.073 55.753 55.803 0.038 0.000 0.924 335 Q CB 0.963 29.732 28.738 0.052 0.000 1.209 335 Q HN 0.821 nan 8.270 nan 0.000 0.445 336 N N 2.682 121.361 118.700 -0.035 0.000 2.508 336 N HA 0.208 4.909 4.740 -0.065 0.000 0.264 336 N C -0.329 175.156 175.510 -0.041 0.000 1.216 336 N CA 0.331 53.355 53.050 -0.043 0.000 0.943 336 N CB 0.405 38.868 38.487 -0.039 0.000 1.113 336 N HN 0.483 nan 8.380 nan 0.000 0.447 337 M N 0.687 120.261 119.600 -0.043 0.000 4.182 337 M HA 0.352 4.792 4.480 -0.065 0.000 0.491 337 M C -0.126 176.157 176.300 -0.028 0.000 2.033 337 M CA -0.920 54.353 55.300 -0.045 0.000 0.520 337 M CB 0.313 32.872 32.600 -0.069 0.000 2.124 337 M HN 0.361 nan 8.290 nan 0.000 0.543 338 G N 1.073 109.860 108.800 -0.022 0.000 2.553 338 G HA2 0.705 4.626 3.960 -0.065 0.000 0.278 338 G HA3 0.705 4.626 3.960 -0.065 0.000 0.278 338 G C 0.170 175.068 174.900 -0.002 0.000 1.349 338 G CA -0.249 44.844 45.100 -0.011 0.000 1.037 338 G HN 0.941 nan 8.290 nan 0.000 0.508 339 R N -1.272 119.232 120.500 0.006 0.000 2.758 339 R HA 0.465 4.766 4.340 -0.065 0.000 0.263 339 R C 0.500 176.802 176.300 0.003 0.000 1.010 339 R CA 0.799 56.907 56.100 0.013 0.000 1.114 339 R CB -0.177 30.131 30.300 0.014 0.000 0.985 339 R HN 1.420 nan 8.270 nan 0.000 0.439 340 S N 1.606 117.309 115.700 0.005 0.000 2.543 340 S HA 0.595 5.026 4.470 -0.065 0.000 0.271 340 S C -1.927 172.673 174.600 0.001 0.000 1.148 340 S CA -0.562 57.637 58.200 -0.002 0.000 0.914 340 S CB 2.220 65.414 63.200 -0.009 0.000 1.096 340 S HN 0.649 nan 8.310 nan 0.000 0.471 341 P HA 0.068 nan 4.420 nan 0.000 0.215 341 P C 0.343 177.642 177.300 -0.002 0.000 1.160 341 P CA 0.726 63.827 63.100 0.000 0.000 0.869 341 P CB -0.201 31.499 31.700 -0.001 0.000 0.782 342 V N 2.030 121.942 119.914 -0.004 0.000 2.266 342 V HA 0.035 4.116 4.120 -0.065 0.000 0.240 342 V C 0.886 176.975 176.094 -0.008 0.000 1.225 342 V CA 0.036 62.332 62.300 -0.006 0.000 1.237 342 V CB -1.546 30.273 31.823 -0.007 0.000 1.343 342 V HN 0.304 nan 8.190 nan 0.000 0.496 343 C N 3.574 122.870 119.300 -0.006 0.000 2.994 343 C HA 0.612 5.033 4.460 -0.065 0.000 0.304 343 C C 1.469 176.455 174.990 -0.007 0.000 1.273 343 C CA 0.093 59.106 59.018 -0.008 0.000 1.537 343 C CB 2.133 29.869 27.740 -0.007 0.000 2.001 343 C HN 0.778 nan 8.230 nan 0.000 0.471 344 S N 1.548 117.244 115.700 -0.007 0.000 2.660 344 S HA 0.318 4.748 4.470 -0.065 0.000 0.227 344 S C 0.471 175.066 174.600 -0.008 0.000 0.948 344 S CA 0.791 58.987 58.200 -0.007 0.000 0.948 344 S CB -0.023 63.173 63.200 -0.006 0.000 0.779 344 S HN 1.621 nan 8.310 nan 0.000 0.487 345 V N -0.634 119.275 119.914 -0.008 0.000 3.180 345 V HA 0.413 4.494 4.120 -0.065 0.000 0.246 345 V C 0.708 176.797 176.094 -0.009 0.000 1.545 345 V CA 0.488 62.781 62.300 -0.011 0.000 1.138 345 V CB 0.559 32.372 31.823 -0.016 0.000 0.978 345 V HN 0.842 nan 8.190 nan 0.000 0.437 346 C N 0.000 119.298 119.300 -0.003 0.000 2.653 346 C HA 0.000 4.421 4.460 -0.065 0.000 0.325 346 C CA 0.000 59.024 59.018 0.010 0.000 1.963 346 C CB 0.000 27.756 27.740 0.027 0.000 2.134 346 C HN 0.000 nan 8.230 nan 0.000 0.568