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 1olq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTAVSLSGG ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NSQIAIPQKR TVNSISSMPT TASWSYSGSN IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QSWTLYYGYN DATA SEQUENCE GAMQVYSFVA QTNTTNYSGD VKNFFNYLRD NKGYNAAGQY VLSYQFGTEC DATA SEQUENCE FTGSGTLNVA SWTASIN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.836 174.700 0.227 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.877 68.868 0.015 0.000 0.612 3 S N 0.060 115.931 115.700 0.285 0.000 2.537 3 S HA 0.534 5.003 4.470 -0.002 0.000 0.270 3 S C -0.088 174.597 174.600 0.141 0.000 1.142 3 S CA -0.620 57.703 58.200 0.206 0.000 0.870 3 S CB 1.041 64.363 63.200 0.203 0.000 1.112 3 S HN 0.897 nan 8.310 nan 0.000 0.466 4 c N 2.024 120.682 118.600 0.097 0.000 2.974 4 c HA 0.383 4.952 4.570 -0.002 0.000 0.282 4 c C 0.190 174.313 174.090 0.054 0.000 1.292 4 c CA -0.666 55.720 56.329 0.095 0.000 1.710 4 c CB -1.368 41.192 42.510 0.085 0.000 2.036 4 c HN 0.730 nan 8.230 nan 0.000 0.629 5 D N 1.471 121.891 120.400 0.033 0.000 2.424 5 D HA -0.034 4.604 4.640 -0.002 0.000 0.244 5 D C 1.147 177.409 176.300 -0.063 0.000 1.134 5 D CA 0.365 54.368 54.000 0.005 0.000 0.881 5 D CB 0.562 41.375 40.800 0.022 0.000 1.191 5 D HN 0.426 nan 8.370 nan 0.000 0.445 6 Q N 1.963 121.670 119.800 -0.154 0.000 2.133 6 Q HA -0.201 4.137 4.340 -0.002 0.000 0.208 6 Q C 0.307 175.914 176.000 -0.656 0.000 0.991 6 Q CA 1.713 57.230 55.803 -0.477 0.000 0.867 6 Q CB 0.047 28.370 28.738 -0.692 0.000 0.911 6 Q HN 0.643 nan 8.270 nan 0.000 0.417 7 W N 0.206 121.506 121.300 0.000 0.000 2.570 7 W HA 0.570 5.229 4.660 -0.002 0.000 0.410 7 W C -0.242 176.222 176.519 -0.091 0.000 0.889 7 W CA -0.604 56.723 57.345 -0.030 0.000 2.386 7 W CB 0.232 29.678 29.460 -0.023 0.000 1.228 7 W HN 0.076 nan 8.180 nan 0.000 0.692 8 A N 1.610 124.430 122.820 0.001 0.000 2.511 8 A HA 0.518 4.836 4.320 -0.002 0.000 0.242 8 A C 0.626 178.034 177.584 -0.294 0.000 1.069 8 A CA 0.719 52.650 52.037 -0.177 0.000 0.763 8 A CB 0.079 18.960 19.000 -0.198 0.000 1.001 8 A HN 0.230 nan 8.150 nan 0.000 0.498 9 T N -0.904 113.353 114.554 -0.495 0.000 2.903 9 T HA 0.730 5.079 4.350 -0.002 0.000 0.299 9 T C -0.983 173.290 174.700 -0.712 0.000 1.093 9 T CA -0.543 61.297 62.100 -0.434 0.000 1.002 9 T CB 1.063 69.829 68.868 -0.169 0.000 1.127 9 T HN 0.388 nan 8.240 nan 0.000 0.488 10 F N 1.390 121.329 119.950 -0.019 0.000 2.536 10 F HA 0.646 5.172 4.527 -0.002 0.000 0.322 10 F C 0.507 176.309 175.800 0.004 0.000 1.144 10 F CA -0.558 57.438 58.000 -0.006 0.000 0.924 10 F CB 2.487 41.477 39.000 -0.017 0.000 1.181 10 F HN 0.967 nan 8.300 nan 0.000 0.438 11 T N -0.321 114.339 114.554 0.177 0.000 2.907 11 T HA 0.965 5.314 4.350 -0.002 0.000 0.292 11 T C -0.382 174.396 174.700 0.130 0.000 1.043 11 T CA -1.080 61.097 62.100 0.129 0.000 1.003 11 T CB 2.073 70.991 68.868 0.083 0.000 1.084 11 T HN 1.106 nan 8.240 nan 0.000 0.483 12 G N 0.722 109.604 108.800 0.137 0.000 2.387 12 G HA2 0.435 4.394 3.960 -0.002 0.000 0.309 12 G HA3 0.435 4.394 3.960 -0.002 0.000 0.309 12 G C -0.520 174.476 174.900 0.159 0.000 1.641 12 G CA -0.665 44.509 45.100 0.124 0.000 0.904 12 G HN 1.041 nan 8.290 nan 0.000 0.661 13 N N -0.374 118.404 118.700 0.131 0.000 2.747 13 N HA -0.140 4.599 4.740 -0.002 0.000 0.249 13 N C 1.511 177.145 175.510 0.207 0.000 1.107 13 N CA 1.929 55.070 53.050 0.152 0.000 0.707 13 N CB -0.873 37.703 38.487 0.149 0.000 1.054 13 N HN 2.328 nan 8.380 nan 0.000 0.555 14 G N -2.516 106.366 108.800 0.136 0.000 2.195 14 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.246 14 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.246 14 G C -0.194 174.688 174.900 -0.030 0.000 0.984 14 G CA 0.402 45.526 45.100 0.039 0.000 0.633 14 G HN 0.446 nan 8.290 nan 0.000 0.525 15 Y N 0.824 121.168 120.300 0.072 0.000 2.420 15 Y HA 0.675 5.224 4.550 -0.002 0.000 0.334 15 Y C 0.576 176.523 175.900 0.078 0.000 1.094 15 Y CA -0.166 57.995 58.100 0.102 0.000 1.126 15 Y CB 2.384 40.918 38.460 0.122 0.000 1.217 15 Y HN 0.041 nan 8.280 nan 0.000 0.462 16 T N 2.635 117.303 114.554 0.191 0.000 2.921 16 T HA 0.474 4.823 4.350 -0.002 0.000 0.297 16 T C -1.256 173.426 174.700 -0.031 0.000 1.013 16 T CA -0.645 61.505 62.100 0.083 0.000 0.990 16 T CB 1.211 70.102 68.868 0.037 0.000 1.023 16 T HN 0.265 nan 8.240 nan 0.000 0.447 17 V N 3.258 123.133 119.914 -0.065 0.000 2.398 17 V HA 0.627 4.746 4.120 -0.002 0.000 0.286 17 V C -0.151 175.821 176.094 -0.203 0.000 1.026 17 V CA -0.459 61.674 62.300 -0.278 0.000 0.868 17 V CB 1.668 33.355 31.823 -0.227 0.000 0.982 17 V HN 0.979 nan 8.190 nan 0.000 0.443 18 S N 3.319 118.829 115.700 -0.316 0.000 2.521 18 S HA 0.360 4.829 4.470 -0.002 0.000 0.295 18 S C 0.859 175.343 174.600 -0.192 0.000 1.098 18 S CA -0.668 57.414 58.200 -0.196 0.000 0.999 18 S CB 1.683 64.811 63.200 -0.120 0.000 1.034 18 S HN 0.824 nan 8.310 nan 0.000 0.483 19 N N 2.268 120.905 118.700 -0.104 0.000 2.080 19 N HA -0.092 4.647 4.740 -0.002 0.000 0.189 19 N C 0.428 175.887 175.510 -0.085 0.000 1.036 19 N CA 0.540 53.547 53.050 -0.070 0.000 0.846 19 N CB -0.128 38.330 38.487 -0.049 0.000 1.015 19 N HN 0.856 nan 8.380 nan 0.000 0.423 20 N N 0.100 118.766 118.700 -0.057 0.000 2.725 20 N HA -0.164 4.575 4.740 -0.002 0.000 0.251 20 N C -0.985 174.455 175.510 -0.116 0.000 1.031 20 N CA -0.229 52.838 53.050 0.027 0.000 0.720 20 N CB -1.035 37.530 38.487 0.130 0.000 0.930 20 N HN 0.283 nan 8.380 nan 0.000 0.543 21 L N 1.549 122.529 121.223 -0.406 0.000 2.533 21 L HA 0.101 4.439 4.340 -0.002 0.000 0.239 21 L C 1.960 178.468 176.870 -0.604 0.000 1.376 21 L CA -0.538 54.048 54.840 -0.424 0.000 1.240 21 L CB -0.919 40.992 42.059 -0.246 0.000 1.487 21 L HN 0.411 nan 8.230 nan 0.000 0.419 22 W N 0.398 121.422 121.300 -0.460 0.000 2.425 22 W HA -0.001 4.658 4.660 -0.002 0.000 0.277 22 W C 0.843 177.245 176.519 -0.195 0.000 1.231 22 W CA 0.713 57.910 57.345 -0.245 0.000 1.248 22 W CB -0.432 29.082 29.460 0.090 0.000 1.117 22 W HN 0.427 nan 8.180 nan 0.000 0.568 23 G N 0.127 108.320 108.800 -1.011 0.000 3.502 23 G HA2 0.302 4.261 3.960 -0.002 0.000 0.267 23 G HA3 0.302 4.261 3.960 -0.002 0.000 0.267 23 G C 1.521 175.961 174.900 -0.768 0.000 1.090 23 G CA 0.281 44.793 45.100 -0.979 0.000 0.795 23 G HN 0.274 nan 8.290 nan 0.000 0.535 24 A N 1.404 123.833 122.820 -0.652 0.000 1.986 24 A HA -0.112 4.207 4.320 -0.002 0.000 0.220 24 A C 2.679 180.077 177.584 -0.310 0.000 1.171 24 A CA 2.362 54.055 52.037 -0.575 0.000 0.640 24 A CB -0.558 18.328 19.000 -0.190 0.000 0.811 24 A HN 0.833 nan 8.150 nan 0.000 0.451 25 S N -0.229 115.347 115.700 -0.207 0.000 2.469 25 S HA 0.127 4.595 4.470 -0.002 0.000 0.238 25 S C 1.749 176.272 174.600 -0.129 0.000 0.998 25 S CA 1.084 59.222 58.200 -0.103 0.000 0.957 25 S CB -0.472 62.703 63.200 -0.042 0.000 0.764 25 S HN 0.932 nan 8.310 nan 0.000 0.514 26 A N 0.806 123.486 122.820 -0.234 0.000 2.206 26 A HA 0.602 4.921 4.320 -0.002 0.000 0.211 26 A C 1.163 178.637 177.584 -0.182 0.000 1.158 26 A CA 0.532 52.444 52.037 -0.209 0.000 0.761 26 A CB -0.612 18.218 19.000 -0.284 0.000 0.801 26 A HN 0.746 nan 8.150 nan 0.000 0.473 27 G N -1.819 106.872 108.800 -0.181 0.000 2.947 27 G HA2 0.484 4.443 3.960 -0.002 0.000 0.293 27 G HA3 0.484 4.443 3.960 -0.002 0.000 0.293 27 G C -0.947 174.028 174.900 0.125 0.000 1.243 27 G CA 0.350 45.424 45.100 -0.043 0.000 0.802 27 G HN 0.471 nan 8.290 nan 0.000 0.560 28 S N -1.200 114.665 115.700 0.274 0.000 2.614 28 S HA 0.767 5.235 4.470 -0.002 0.000 0.288 28 S C 0.141 174.936 174.600 0.325 0.000 1.137 28 S CA 0.922 59.282 58.200 0.268 0.000 0.992 28 S CB 0.888 64.179 63.200 0.151 0.000 1.026 28 S HN 2.400 nan 8.310 nan 0.000 0.486 29 G N 3.294 112.212 108.800 0.197 0.000 2.384 29 G HA2 0.331 4.289 3.960 -0.002 0.000 0.150 29 G HA3 0.331 4.289 3.960 -0.002 0.000 0.150 29 G C -1.311 173.404 174.900 -0.309 0.000 1.269 29 G CA 0.086 45.126 45.100 -0.101 0.000 1.094 29 G HN 1.754 nan 8.290 nan 0.000 0.467 30 F N -1.518 117.775 119.950 -1.095 0.000 2.773 30 F HA 0.810 5.336 4.527 -0.002 0.000 0.314 30 F C -0.295 175.034 175.800 -0.785 0.000 1.160 30 F CA -0.471 57.074 58.000 -0.758 0.000 0.920 30 F CB 1.313 40.116 39.000 -0.328 0.000 1.323 30 F HN 1.522 nan 8.300 nan 0.000 0.457 31 G N 0.417 109.099 108.800 -0.196 0.000 2.741 31 G HA2 0.572 4.531 3.960 -0.002 0.000 0.293 31 G HA3 0.572 4.531 3.960 -0.002 0.000 0.293 31 G C -2.171 172.849 174.900 0.200 0.000 1.457 31 G CA -0.829 44.249 45.100 -0.037 0.000 1.098 31 G HN 0.920 nan 8.290 nan 0.000 0.536 32 c N 1.085 119.840 118.600 0.259 0.000 2.507 32 c HA 0.830 5.399 4.570 -0.002 0.000 0.319 32 c C 0.110 174.322 174.090 0.204 0.000 1.208 32 c CA -0.723 55.745 56.329 0.232 0.000 1.619 32 c CB 1.198 43.861 42.510 0.255 0.000 2.230 32 c HN 0.637 nan 8.230 nan 0.000 0.492 33 V N 2.477 122.497 119.914 0.178 0.000 2.735 33 V HA 0.719 4.838 4.120 -0.002 0.000 0.310 33 V C -0.452 175.707 176.094 0.108 0.000 1.061 33 V CA 0.172 62.577 62.300 0.175 0.000 0.913 33 V CB 2.520 34.447 31.823 0.172 0.000 1.005 33 V HN 1.031 nan 8.190 nan 0.000 0.428 34 T N 5.740 120.245 114.554 -0.081 0.000 2.809 34 T HA 0.665 5.013 4.350 -0.002 0.000 0.284 34 T C -0.270 174.315 174.700 -0.192 0.000 0.992 34 T CA -0.066 61.871 62.100 -0.271 0.000 0.957 34 T CB 1.387 69.877 68.868 -0.631 0.000 0.942 34 T HN 1.010 nan 8.240 nan 0.000 0.439 35 A N 3.407 126.081 122.820 -0.243 0.000 2.260 35 A HA 0.562 4.881 4.320 -0.002 0.000 0.312 35 A C 1.092 178.592 177.584 -0.140 0.000 1.321 35 A CA -0.515 51.448 52.037 -0.123 0.000 0.928 35 A CB 0.167 19.063 19.000 -0.173 0.000 1.158 35 A HN 0.736 nan 8.150 nan 0.000 0.542 36 V N 2.005 121.912 119.914 -0.012 0.000 2.426 36 V HA 0.088 4.206 4.120 -0.002 0.000 0.242 36 V C 1.197 177.293 176.094 0.005 0.000 1.036 36 V CA 1.909 64.212 62.300 0.004 0.000 1.044 36 V CB 0.094 31.965 31.823 0.079 0.000 0.688 36 V HN 0.801 nan 8.190 nan 0.000 0.462 37 S N -1.507 114.214 115.700 0.035 0.000 2.533 37 S HA 0.606 5.074 4.470 -0.002 0.000 0.271 37 S C -0.741 173.872 174.600 0.022 0.000 1.143 37 S CA -0.581 57.630 58.200 0.018 0.000 0.891 37 S CB 1.741 64.950 63.200 0.015 0.000 1.105 37 S HN 0.168 nan 8.310 nan 0.000 0.468 38 L N 2.564 123.789 121.223 0.003 0.000 3.168 38 L HA 0.380 4.719 4.340 -0.002 0.000 0.277 38 L C -0.119 176.718 176.870 -0.055 0.000 1.245 38 L CA -0.112 54.722 54.840 -0.011 0.000 1.035 38 L CB 0.977 43.072 42.059 0.061 0.000 1.399 38 L HN 0.413 nan 8.230 nan 0.000 0.580 39 S N 0.655 116.322 115.700 -0.055 0.000 2.422 39 S HA 0.522 4.991 4.470 -0.002 0.000 0.308 39 S C 0.895 175.445 174.600 -0.084 0.000 1.097 39 S CA -0.113 58.059 58.200 -0.046 0.000 1.099 39 S CB 1.427 64.617 63.200 -0.016 0.000 0.976 39 S HN 0.515 nan 8.310 nan 0.000 0.471 40 G N 2.490 111.236 108.800 -0.090 0.000 2.314 40 G HA2 0.200 4.159 3.960 -0.002 0.000 0.292 40 G HA3 0.200 4.159 3.960 -0.002 0.000 0.292 40 G C 0.581 175.359 174.900 -0.202 0.000 1.059 40 G CA 0.196 45.238 45.100 -0.096 0.000 0.982 40 G HN 1.593 nan 8.290 nan 0.000 0.505 41 G N -1.615 106.896 108.800 -0.482 0.000 0.000 41 G HA2 0.553 4.512 3.960 -0.002 0.000 0.000 41 G HA3 0.553 4.512 3.960 -0.002 0.000 0.000 41 G C -0.078 174.407 174.900 -0.691 0.000 0.000 41 G CA 0.598 45.217 45.100 -0.801 0.000 0.000 41 G HN 2.316 nan 8.290 nan 0.000 0.000 42 A N -0.605 122.018 122.820 -0.328 0.000 2.317 42 A HA 0.936 5.255 4.320 -0.002 0.000 0.327 42 A C 0.369 178.147 177.584 0.323 0.000 1.178 42 A CA 0.640 52.739 52.037 0.102 0.000 0.817 42 A CB 1.595 20.839 19.000 0.406 0.000 1.189 42 A HN 2.311 nan 8.150 nan 0.000 0.489 43 S N 4.304 120.178 115.700 0.291 0.000 2.659 43 S HA 0.822 5.290 4.470 -0.002 0.000 0.312 43 S C -0.926 173.888 174.600 0.357 0.000 1.114 43 S CA -0.471 57.889 58.200 0.266 0.000 1.063 43 S CB 0.405 63.684 63.200 0.130 0.000 0.996 43 S HN 1.300 nan 8.310 nan 0.000 0.478 44 W N 4.405 125.752 121.300 0.077 0.000 3.005 44 W HA 0.548 5.206 4.660 -0.002 0.000 0.343 44 W C -1.686 174.875 176.519 0.070 0.000 1.243 44 W CA -0.786 56.563 57.345 0.007 0.000 1.186 44 W CB 0.175 29.629 29.460 -0.009 0.000 1.453 44 W HN 0.846 nan 8.180 nan 0.000 0.575 45 H N 0.201 119.384 119.070 0.188 0.000 3.012 45 H HA 0.801 5.356 4.556 -0.002 0.000 0.367 45 H C -1.773 173.650 175.328 0.159 0.000 1.211 45 H CA -0.920 55.115 56.048 -0.021 0.000 1.139 45 H CB 1.620 31.346 29.762 -0.060 0.000 1.838 45 H HN 0.738 nan 8.280 nan 0.000 0.550 46 A N 2.363 125.310 122.820 0.213 0.000 2.343 46 A HA 0.505 4.824 4.320 -0.002 0.000 0.316 46 A C -1.396 176.340 177.584 0.254 0.000 1.104 46 A CA -0.770 51.432 52.037 0.275 0.000 0.768 46 A CB 1.018 20.201 19.000 0.305 0.000 1.213 46 A HN 0.751 nan 8.150 nan 0.000 0.456 47 D N 2.738 123.293 120.400 0.257 0.000 2.502 47 D HA 0.694 5.333 4.640 -0.002 0.000 0.249 47 D C -0.557 175.783 176.300 0.066 0.000 1.092 47 D CA 0.081 54.157 54.000 0.127 0.000 0.839 47 D CB 1.273 42.185 40.800 0.186 0.000 1.264 47 D HN 0.671 nan 8.370 nan 0.000 0.511 48 W N 1.382 122.473 121.300 -0.348 0.000 3.074 48 W HA 0.590 5.249 4.660 -0.002 0.000 0.332 48 W C -1.896 174.022 176.519 -1.002 0.000 1.253 48 W CA -0.990 55.804 57.345 -0.918 0.000 1.180 48 W CB 1.342 30.482 29.460 -0.534 0.000 1.445 48 W HN 0.323 nan 8.180 nan 0.000 0.573 49 Q N 1.378 120.462 119.800 -1.193 0.000 2.268 49 Q HA 0.435 4.774 4.340 -0.002 0.000 0.266 49 Q C -2.431 173.196 176.000 -0.623 0.000 1.006 49 Q CA -0.223 55.204 55.803 -0.626 0.000 0.824 49 Q CB 2.579 31.084 28.738 -0.389 0.000 1.306 49 Q HN 0.575 nan 8.270 nan 0.000 0.424 50 W N 1.873 123.281 121.300 0.179 0.000 3.022 50 W HA 0.604 5.263 4.660 -0.002 0.000 0.335 50 W C -0.498 176.069 176.519 0.080 0.000 1.133 50 W CA -0.668 56.730 57.345 0.089 0.000 1.219 50 W CB 2.431 31.905 29.460 0.024 0.000 1.409 50 W HN 0.675 nan 8.180 nan 0.000 0.507 51 S N 1.834 117.731 115.700 0.329 0.000 2.595 51 S HA 0.951 5.420 4.470 -0.002 0.000 0.281 51 S C -0.170 174.520 174.600 0.149 0.000 1.117 51 S CA -0.301 58.016 58.200 0.196 0.000 0.873 51 S CB 1.680 64.960 63.200 0.132 0.000 1.108 51 S HN 1.632 nan 8.310 nan 0.000 0.477 52 G N -0.194 108.664 108.800 0.097 0.000 2.746 52 G HA2 0.391 4.350 3.960 -0.002 0.000 0.685 52 G HA3 0.391 4.350 3.960 -0.002 0.000 0.685 52 G C 0.655 175.569 174.900 0.023 0.000 1.350 52 G CA 0.055 45.188 45.100 0.055 0.000 0.837 52 G HN 2.529 nan 8.290 nan 0.000 0.564 53 G N -0.405 108.396 108.800 0.001 0.000 2.393 53 G HA2 -0.008 3.950 3.960 -0.002 0.000 0.299 53 G HA3 -0.008 3.950 3.960 -0.002 0.000 0.299 53 G C 1.078 175.984 174.900 0.011 0.000 0.990 53 G CA 1.429 46.515 45.100 -0.024 0.000 1.118 53 G HN 1.909 nan 8.290 nan 0.000 0.513 54 Q N 0.174 119.999 119.800 0.042 0.000 2.165 54 Q HA -0.200 4.139 4.340 -0.002 0.000 0.215 54 Q C 2.001 178.077 176.000 0.127 0.000 1.010 54 Q CA 2.527 58.373 55.803 0.071 0.000 0.896 54 Q CB -0.138 28.626 28.738 0.044 0.000 0.956 54 Q HN 0.719 nan 8.270 nan 0.000 0.413 55 N N -0.089 118.681 118.700 0.118 0.000 2.214 55 N HA 0.121 4.860 4.740 -0.002 0.000 0.214 55 N C -0.876 174.779 175.510 0.242 0.000 1.132 55 N CA 0.001 53.166 53.050 0.190 0.000 0.856 55 N CB 0.293 38.837 38.487 0.096 0.000 1.020 55 N HN 0.284 nan 8.380 nan 0.000 0.509 56 N N 0.146 118.901 118.700 0.091 0.000 2.372 56 N HA 0.270 5.009 4.740 -0.002 0.000 0.291 56 N C -0.525 174.688 175.510 -0.494 0.000 1.024 56 N CA -0.508 52.461 53.050 -0.134 0.000 0.873 56 N CB 2.455 40.838 38.487 -0.174 0.000 1.206 56 N HN -0.232 nan 8.380 nan 0.000 0.486 57 V N 3.233 122.674 119.914 -0.788 0.000 2.585 57 V HA -0.004 4.115 4.120 -0.002 0.000 0.296 57 V C 1.142 176.483 176.094 -1.255 0.000 1.035 57 V CA 0.305 61.874 62.300 -1.218 0.000 1.084 57 V CB 0.907 32.183 31.823 -0.912 0.000 0.953 57 V HN 0.716 nan 8.190 nan 0.000 0.483 58 K N 2.495 122.123 120.400 -1.287 0.000 2.308 58 K HA 0.184 4.502 4.320 -0.002 0.000 0.197 58 K C 0.620 176.401 176.600 -1.366 0.000 1.049 58 K CA 0.650 56.042 56.287 -1.491 0.000 0.991 58 K CB 0.400 31.584 32.500 -2.194 0.000 0.836 58 K HN 0.830 nan 8.250 nan 0.000 0.500 59 S N -0.880 114.177 115.700 -1.072 0.000 2.567 59 S HA 0.414 4.882 4.470 -0.002 0.000 0.270 59 S C -1.632 172.807 174.600 -0.269 0.000 1.152 59 S CA -0.917 56.904 58.200 -0.632 0.000 0.835 59 S CB 1.172 64.149 63.200 -0.371 0.000 1.115 59 S HN 0.138 nan 8.310 nan 0.000 0.459 60 Y N 1.519 121.744 120.300 -0.125 0.000 2.490 60 Y HA 0.455 5.004 4.550 -0.002 0.000 0.346 60 Y C -0.498 175.350 175.900 -0.086 0.000 1.023 60 Y CA -0.538 57.518 58.100 -0.074 0.000 1.142 60 Y CB 0.350 38.846 38.460 0.060 0.000 1.126 60 Y HN 0.789 nan 8.280 nan 0.000 0.647 61 Q N 3.699 123.364 119.800 -0.226 0.000 2.315 61 Q HA 0.207 4.546 4.340 -0.002 0.000 0.289 61 Q C -0.187 175.494 176.000 -0.532 0.000 1.044 61 Q CA 0.764 56.417 55.803 -0.250 0.000 0.920 61 Q CB 0.381 29.117 28.738 -0.003 0.000 1.214 61 Q HN 0.751 nan 8.270 nan 0.000 0.392 62 N N -1.022 117.217 118.700 -0.767 0.000 2.961 62 N HA 0.383 5.121 4.740 -0.002 0.000 0.245 62 N C -1.565 173.296 175.510 -1.082 0.000 1.404 62 N CA -0.771 51.703 53.050 -0.960 0.000 0.880 62 N CB 1.285 39.176 38.487 -0.995 0.000 1.461 62 N HN 0.488 nan 8.380 nan 0.000 0.510 63 S N -0.850 114.311 115.700 -0.898 0.000 2.503 63 S HA 0.642 5.111 4.470 -0.002 0.000 0.301 63 S C -0.465 173.895 174.600 -0.401 0.000 1.087 63 S CA -0.564 57.279 58.200 -0.595 0.000 1.042 63 S CB 1.978 64.978 63.200 -0.333 0.000 1.043 63 S HN 0.835 nan 8.310 nan 0.000 0.489 64 Q N 1.219 121.006 119.800 -0.022 0.000 2.565 64 Q HA 0.717 5.056 4.340 -0.002 0.000 0.294 64 Q C -1.282 174.824 176.000 0.176 0.000 1.005 64 Q CA -1.279 54.615 55.803 0.152 0.000 0.771 64 Q CB 1.406 30.192 28.738 0.081 0.000 1.486 64 Q HN 0.893 nan 8.270 nan 0.000 0.422 65 I N -1.643 118.984 120.570 0.094 0.000 2.693 65 I HA 0.883 5.052 4.170 -0.002 0.000 0.303 65 I C -0.329 175.776 176.117 -0.020 0.000 1.025 65 I CA -1.247 59.963 61.300 -0.149 0.000 1.086 65 I CB 1.937 39.727 38.000 -0.349 0.000 1.268 65 I HN 0.792 nan 8.210 nan 0.000 0.440 66 A N 5.687 128.478 122.820 -0.048 0.000 2.371 66 A HA 0.676 4.995 4.320 -0.002 0.000 0.257 66 A C -0.174 177.432 177.584 0.037 0.000 1.089 66 A CA -0.328 51.718 52.037 0.015 0.000 0.794 66 A CB 0.148 19.154 19.000 0.010 0.000 1.029 66 A HN 0.734 nan 8.150 nan 0.000 0.488 67 I N 3.099 123.711 120.570 0.069 0.000 2.698 67 I HA 0.217 4.385 4.170 -0.002 0.000 0.276 67 I C -1.956 174.203 176.117 0.069 0.000 1.166 67 I CA -1.327 60.023 61.300 0.085 0.000 1.101 67 I CB 1.773 39.850 38.000 0.128 0.000 1.305 67 I HN 0.457 nan 8.210 nan 0.000 0.526 68 P HA -0.133 nan 4.420 nan 0.000 0.217 68 P C -0.041 177.286 177.300 0.044 0.000 1.150 68 P CA 1.339 64.465 63.100 0.043 0.000 0.832 68 P CB 0.091 31.812 31.700 0.035 0.000 0.787 69 Q N -0.324 119.509 119.800 0.053 0.000 2.327 69 Q HA 0.408 4.747 4.340 -0.002 0.000 0.270 69 Q C -0.798 175.253 176.000 0.085 0.000 1.022 69 Q CA -1.161 54.676 55.803 0.057 0.000 0.773 69 Q CB 1.269 30.039 28.738 0.052 0.000 1.251 69 Q HN -0.191 nan 8.270 nan 0.000 0.457 70 K N 2.334 122.792 120.400 0.096 0.000 2.326 70 K HA 0.446 4.764 4.320 -0.002 0.000 0.275 70 K C -0.184 176.581 176.600 0.275 0.000 1.018 70 K CA -0.002 56.385 56.287 0.167 0.000 0.962 70 K CB 0.845 33.425 32.500 0.134 0.000 0.953 70 K HN 0.570 nan 8.250 nan 0.000 0.475 71 R N 0.028 120.686 120.500 0.264 0.000 2.771 71 R HA 0.376 4.715 4.340 -0.002 0.000 0.274 71 R C -0.603 175.598 176.300 -0.166 0.000 0.987 71 R CA -0.976 55.200 56.100 0.127 0.000 0.908 71 R CB 1.646 31.970 30.300 0.041 0.000 1.213 71 R HN 0.796 nan 8.270 nan 0.000 0.468 72 T N -1.695 112.554 114.554 -0.508 0.000 2.898 72 T HA 0.076 4.425 4.350 -0.002 0.000 0.301 72 T C 1.500 175.982 174.700 -0.363 0.000 1.049 72 T CA -0.782 60.914 62.100 -0.674 0.000 1.095 72 T CB 0.957 69.425 68.868 -0.666 0.000 0.976 72 T HN 0.230 nan 8.240 nan 0.000 0.539 73 V N 2.132 121.818 119.914 -0.380 0.000 2.255 73 V HA -0.203 3.915 4.120 -0.002 0.000 0.247 73 V C 2.792 178.769 176.094 -0.194 0.000 1.051 73 V CA 2.153 64.251 62.300 -0.337 0.000 1.018 73 V CB -1.035 30.502 31.823 -0.476 0.000 0.641 73 V HN 0.843 nan 8.190 nan 0.000 0.445 74 N N 0.469 119.062 118.700 -0.179 0.000 2.289 74 N HA -0.125 4.613 4.740 -0.002 0.000 0.184 74 N C 2.042 177.495 175.510 -0.096 0.000 1.016 74 N CA 1.666 54.647 53.050 -0.114 0.000 0.872 74 N CB -0.317 38.102 38.487 -0.114 0.000 0.973 74 N HN 0.680 nan 8.380 nan 0.000 0.433 75 S N -0.538 115.089 115.700 -0.121 0.000 2.461 75 S HA 0.066 4.535 4.470 -0.002 0.000 0.228 75 S C 0.886 175.454 174.600 -0.054 0.000 1.005 75 S CA 0.010 58.160 58.200 -0.084 0.000 0.942 75 S CB -0.171 62.973 63.200 -0.095 0.000 0.776 75 S HN 0.151 nan 8.310 nan 0.000 0.514 76 I N 2.980 123.515 120.570 -0.058 0.000 2.441 76 I HA 0.115 4.284 4.170 -0.002 0.000 0.287 76 I C 1.567 177.681 176.117 -0.006 0.000 1.049 76 I CA -0.154 61.134 61.300 -0.021 0.000 1.381 76 I CB 1.533 39.523 38.000 -0.017 0.000 1.409 76 I HN 0.340 nan 8.210 nan 0.000 0.523 77 S N 3.206 118.911 115.700 0.008 0.000 2.421 77 S HA 0.072 4.541 4.470 -0.002 0.000 0.224 77 S C 0.593 175.206 174.600 0.022 0.000 1.035 77 S CA 0.341 58.547 58.200 0.010 0.000 0.953 77 S CB 0.053 63.258 63.200 0.008 0.000 0.810 77 S HN 0.721 nan 8.310 nan 0.000 0.497 78 S N -0.174 115.548 115.700 0.037 0.000 2.550 78 S HA 0.688 5.157 4.470 -0.002 0.000 0.270 78 S C -0.985 173.667 174.600 0.086 0.000 1.145 78 S CA -0.971 57.260 58.200 0.052 0.000 0.852 78 S CB 1.335 64.559 63.200 0.039 0.000 1.119 78 S HN 0.235 nan 8.310 nan 0.000 0.465 79 M N 2.239 121.907 119.600 0.114 0.000 2.952 79 M HA 0.324 4.803 4.480 -0.002 0.000 0.259 79 M C -2.772 173.654 176.300 0.209 0.000 1.306 79 M CA -1.617 53.803 55.300 0.199 0.000 0.626 79 M CB 1.553 34.260 32.600 0.179 0.000 1.423 79 M HN 0.459 nan 8.290 nan 0.000 0.459 80 P HA 0.146 nan 4.420 nan 0.000 0.271 80 P C -0.292 177.052 177.300 0.074 0.000 1.218 80 P CA 0.337 63.484 63.100 0.078 0.000 0.780 80 P CB 1.387 33.103 31.700 0.027 0.000 0.901 81 T N 0.313 114.903 114.554 0.059 0.000 2.889 81 T HA 0.592 4.941 4.350 -0.002 0.000 0.315 81 T C -1.318 173.407 174.700 0.042 0.000 1.291 81 T CA -0.377 61.740 62.100 0.028 0.000 1.028 81 T CB 1.238 70.246 68.868 0.233 0.000 1.235 81 T HN 0.583 nan 8.240 nan 0.000 0.491 82 T N 0.423 114.970 114.554 -0.011 0.000 2.900 82 T HA 0.883 5.232 4.350 -0.002 0.000 0.295 82 T C -0.805 173.990 174.700 0.158 0.000 1.044 82 T CA -0.717 61.427 62.100 0.073 0.000 0.995 82 T CB 1.675 70.548 68.868 0.007 0.000 1.072 82 T HN 1.165 nan 8.240 nan 0.000 0.473 83 A N 1.241 124.247 122.820 0.310 0.000 2.427 83 A HA 0.805 5.123 4.320 -0.002 0.000 0.298 83 A C -0.458 177.349 177.584 0.371 0.000 1.036 83 A CA -0.810 51.431 52.037 0.340 0.000 0.701 83 A CB 1.847 20.973 19.000 0.210 0.000 1.250 83 A HN 1.066 nan 8.150 nan 0.000 0.412 84 S N 3.876 119.769 115.700 0.322 0.000 2.707 84 S HA 0.798 5.267 4.470 -0.002 0.000 0.312 84 S C -1.001 173.758 174.600 0.266 0.000 1.116 84 S CA -0.431 57.892 58.200 0.205 0.000 1.078 84 S CB 0.275 63.543 63.200 0.113 0.000 0.997 84 S HN 1.198 nan 8.310 nan 0.000 0.477 85 W N 2.589 123.950 121.300 0.101 0.000 3.075 85 W HA 0.760 5.418 4.660 -0.002 0.000 0.334 85 W C -1.318 175.226 176.519 0.043 0.000 1.243 85 W CA -1.000 56.369 57.345 0.040 0.000 1.170 85 W CB 0.705 30.212 29.460 0.078 0.000 1.452 85 W HN 0.704 nan 8.180 nan 0.000 0.572 86 S N 0.631 116.474 115.700 0.237 0.000 2.556 86 S HA 0.705 5.173 4.470 -0.002 0.000 0.271 86 S C -2.318 172.445 174.600 0.271 0.000 1.135 86 S CA -0.531 57.746 58.200 0.130 0.000 0.858 86 S CB 2.858 66.059 63.200 0.002 0.000 1.114 86 S HN 0.481 nan 8.310 nan 0.000 0.468 87 Y N 1.556 121.991 120.300 0.225 0.000 2.425 87 Y HA 0.714 5.262 4.550 -0.002 0.000 0.344 87 Y C 0.045 175.913 175.900 -0.053 0.000 0.969 87 Y CA -0.254 57.882 58.100 0.059 0.000 1.052 87 Y CB 2.323 40.723 38.460 -0.101 0.000 1.215 87 Y HN 1.148 nan 8.280 nan 0.000 0.451 88 S N 2.113 117.918 115.700 0.175 0.000 2.627 88 S HA 1.009 5.478 4.470 -0.002 0.000 0.283 88 S C -0.245 174.332 174.600 -0.038 0.000 1.127 88 S CA -0.124 58.097 58.200 0.036 0.000 0.863 88 S CB 2.260 65.455 63.200 -0.009 0.000 1.121 88 S HN 1.499 nan 8.310 nan 0.000 0.479 89 G N 0.560 109.308 108.800 -0.087 0.000 2.247 89 G HA2 0.420 4.379 3.960 -0.002 0.000 0.229 89 G HA3 0.420 4.379 3.960 -0.002 0.000 0.229 89 G C -0.839 173.983 174.900 -0.131 0.000 1.345 89 G CA -0.080 44.926 45.100 -0.156 0.000 1.100 89 G HN 2.160 nan 8.290 nan 0.000 0.473 90 S N -0.758 114.844 115.700 -0.163 0.000 2.541 90 S HA 0.615 5.084 4.470 -0.002 0.000 0.271 90 S C -0.141 174.407 174.600 -0.087 0.000 1.133 90 S CA 0.145 58.287 58.200 -0.097 0.000 0.876 90 S CB 1.962 65.119 63.200 -0.071 0.000 1.105 90 S HN 1.739 nan 8.310 nan 0.000 0.470 91 N N 0.543 119.223 118.700 -0.033 0.000 2.725 91 N HA -0.131 4.608 4.740 -0.002 0.000 0.251 91 N C -0.762 174.762 175.510 0.023 0.000 1.031 91 N CA 0.797 53.850 53.050 0.005 0.000 0.720 91 N CB -1.236 37.258 38.487 0.012 0.000 0.930 91 N HN 0.796 nan 8.380 nan 0.000 0.543 92 I N 0.954 121.524 120.570 0.001 0.000 2.379 92 I HA 0.060 4.229 4.170 -0.002 0.000 0.290 92 I C 0.812 177.004 176.117 0.125 0.000 1.063 92 I CA 0.139 61.449 61.300 0.016 0.000 1.351 92 I CB 0.446 38.309 38.000 -0.229 0.000 1.410 92 I HN -0.166 nan 8.210 nan 0.000 0.505 93 R N 6.158 126.784 120.500 0.209 0.000 2.310 93 R HA 0.784 5.122 4.340 -0.002 0.000 0.316 93 R C -0.798 175.643 176.300 0.236 0.000 1.004 93 R CA -0.397 55.792 56.100 0.148 0.000 0.900 93 R CB 1.581 31.925 30.300 0.074 0.000 1.152 93 R HN 0.784 nan 8.270 nan 0.000 0.513 94 A N 2.515 125.445 122.820 0.182 0.000 2.583 94 A HA 0.402 4.721 4.320 -0.002 0.000 0.292 94 A C -1.646 176.011 177.584 0.121 0.000 1.045 94 A CA -1.093 51.050 52.037 0.175 0.000 0.672 94 A CB 1.325 20.400 19.000 0.125 0.000 1.283 94 A HN 0.693 nan 8.150 nan 0.000 0.419 95 N N -0.812 117.884 118.700 -0.006 0.000 2.531 95 N HA 0.724 5.462 4.740 -0.002 0.000 0.290 95 N C -1.363 174.059 175.510 -0.146 0.000 1.257 95 N CA -0.783 52.186 53.050 -0.135 0.000 0.863 95 N CB 1.583 39.639 38.487 -0.718 0.000 1.320 95 N HN 0.610 nan 8.380 nan 0.000 0.538 96 V N -0.813 118.952 119.914 -0.248 0.000 2.409 96 V HA 0.850 4.969 4.120 -0.002 0.000 0.290 96 V C -0.735 175.108 176.094 -0.417 0.000 1.017 96 V CA -0.614 61.377 62.300 -0.515 0.000 0.841 96 V CB 0.273 31.493 31.823 -1.004 0.000 1.003 96 V HN 1.086 nan 8.190 nan 0.000 0.426 97 A N 4.121 126.634 122.820 -0.512 0.000 2.520 97 A HA 0.831 5.150 4.320 -0.002 0.000 0.298 97 A C -1.451 176.065 177.584 -0.113 0.000 1.051 97 A CA -0.548 51.341 52.037 -0.247 0.000 0.690 97 A CB 1.106 19.829 19.000 -0.461 0.000 1.281 97 A HN 0.609 nan 8.150 nan 0.000 0.402 98 Y N 0.673 121.082 120.300 0.182 0.000 2.336 98 Y HA 0.422 4.970 4.550 -0.002 0.000 0.331 98 Y C 0.512 176.473 175.900 0.102 0.000 1.211 98 Y CA 0.978 59.233 58.100 0.259 0.000 1.346 98 Y CB 1.040 39.639 38.460 0.231 0.000 1.271 98 Y HN 0.777 nan 8.280 nan 0.000 0.538 99 D N 1.882 122.431 120.400 0.249 0.000 2.896 99 D HA 0.637 5.275 4.640 -0.002 0.000 0.241 99 D C -1.948 174.343 176.300 -0.014 0.000 1.188 99 D CA -0.346 53.661 54.000 0.012 0.000 0.879 99 D CB 1.028 41.703 40.800 -0.208 0.000 1.553 99 D HN 0.317 nan 8.370 nan 0.000 0.515 100 L N 3.169 124.325 121.223 -0.111 0.000 2.493 100 L HA 0.550 4.889 4.340 -0.002 0.000 0.265 100 L C -1.215 175.646 176.870 -0.016 0.000 0.954 100 L CA -0.589 54.233 54.840 -0.029 0.000 0.844 100 L CB 1.557 43.658 42.059 0.071 0.000 1.302 100 L HN 0.324 nan 8.230 nan 0.000 0.405 101 F N 0.364 120.419 119.950 0.174 0.000 2.425 101 F HA 0.823 5.349 4.527 -0.002 0.000 0.331 101 F C 0.671 176.568 175.800 0.162 0.000 1.085 101 F CA -0.746 57.343 58.000 0.149 0.000 1.028 101 F CB 2.260 41.303 39.000 0.071 0.000 1.177 101 F HN 0.472 nan 8.300 nan 0.000 0.487 102 T N -0.275 114.514 114.554 0.391 0.000 2.906 102 T HA 0.949 5.298 4.350 -0.002 0.000 0.295 102 T C -1.001 173.784 174.700 0.141 0.000 1.061 102 T CA -0.767 61.483 62.100 0.250 0.000 1.000 102 T CB 1.925 70.951 68.868 0.264 0.000 1.103 102 T HN 0.976 nan 8.240 nan 0.000 0.486 103 A N 0.619 123.478 122.820 0.066 0.000 2.594 103 A HA 0.901 5.219 4.320 -0.002 0.000 0.291 103 A C 1.008 178.669 177.584 0.127 0.000 1.105 103 A CA -0.458 51.564 52.037 -0.026 0.000 0.694 103 A CB 0.783 19.544 19.000 -0.399 0.000 1.291 103 A HN 1.540 nan 8.150 nan 0.000 0.410 104 A N 0.414 123.311 122.820 0.128 0.000 2.014 104 A HA 0.053 4.371 4.320 -0.002 0.000 0.218 104 A C 0.944 178.618 177.584 0.150 0.000 1.163 104 A CA 1.628 53.769 52.037 0.173 0.000 0.652 104 A CB -0.460 18.608 19.000 0.115 0.000 0.808 104 A HN 0.833 nan 8.150 nan 0.000 0.449 105 N N 0.300 119.033 118.700 0.056 0.000 2.414 105 N HA 0.223 4.962 4.740 -0.002 0.000 0.256 105 N C -1.855 173.526 175.510 -0.214 0.000 1.029 105 N CA -2.435 50.572 53.050 -0.071 0.000 0.948 105 N CB 1.406 39.900 38.487 0.011 0.000 1.102 105 N HN -0.012 nan 8.380 nan 0.000 0.496 106 P HA -0.067 nan 4.420 nan 0.000 0.225 106 P C -0.194 176.970 177.300 -0.227 0.000 1.148 106 P CA 0.961 63.678 63.100 -0.639 0.000 0.779 106 P CB 0.439 31.591 31.700 -0.913 0.000 0.780 107 N N -1.188 117.419 118.700 -0.155 0.000 2.238 107 N HA -0.003 4.735 4.740 -0.002 0.000 0.222 107 N C 0.652 176.136 175.510 -0.044 0.000 1.133 107 N CA -0.115 52.885 53.050 -0.084 0.000 0.854 107 N CB -0.415 38.017 38.487 -0.092 0.000 1.041 107 N HN 0.321 nan 8.380 nan 0.000 0.510 108 H N 1.571 120.563 119.070 -0.131 0.000 2.836 108 H HA 0.028 4.582 4.556 -0.002 0.000 0.368 108 H C 0.386 175.602 175.328 -0.186 0.000 1.164 108 H CA -0.001 55.961 56.048 -0.144 0.000 1.425 108 H CB 1.332 31.024 29.762 -0.117 0.000 1.414 108 H HN -0.123 nan 8.280 nan 0.000 0.614 109 V N 2.586 122.321 119.914 -0.299 0.000 2.763 109 V HA 0.008 4.126 4.120 -0.002 0.000 0.306 109 V C 1.352 177.314 176.094 -0.221 0.000 1.059 109 V CA 0.397 62.452 62.300 -0.408 0.000 1.138 109 V CB 0.367 31.580 31.823 -1.016 0.000 0.940 109 V HN 0.907 nan 8.190 nan 0.000 0.489 110 T N 0.437 114.885 114.554 -0.176 0.000 3.144 110 T HA 0.094 4.442 4.350 -0.002 0.000 0.249 110 T C 0.851 175.622 174.700 0.117 0.000 1.089 110 T CA 0.874 62.993 62.100 0.032 0.000 0.989 110 T CB -0.677 68.263 68.868 0.119 0.000 0.992 110 T HN 1.034 nan 8.240 nan 0.000 0.540 111 Y N -0.285 120.029 120.300 0.024 0.000 2.458 111 Y HA 0.748 5.297 4.550 -0.002 0.000 0.256 111 Y C 0.558 176.248 175.900 -0.351 0.000 1.159 111 Y CA -1.315 56.782 58.100 -0.005 0.000 1.261 111 Y CB -0.221 38.215 38.460 -0.040 0.000 1.119 111 Y HN 0.237 nan 8.280 nan 0.000 0.524 112 S N -1.201 114.043 115.700 -0.759 0.000 2.636 112 S HA 0.823 5.291 4.470 -0.002 0.000 0.268 112 S C -0.643 173.426 174.600 -0.885 0.000 1.159 112 S CA -0.233 57.350 58.200 -1.027 0.000 0.815 112 S CB 1.324 64.325 63.200 -0.331 0.000 1.130 112 S HN 0.775 nan 8.310 nan 0.000 0.471 113 G N 0.434 108.843 108.800 -0.651 0.000 2.606 113 G HA2 0.425 4.384 3.960 -0.002 0.000 0.300 113 G HA3 0.425 4.384 3.960 -0.002 0.000 0.300 113 G C -0.782 173.967 174.900 -0.253 0.000 1.360 113 G CA -0.403 44.380 45.100 -0.529 0.000 0.783 113 G HN 0.542 nan 8.290 nan 0.000 0.484 114 D N -1.014 119.278 120.400 -0.180 0.000 2.149 114 D HA 0.056 4.695 4.640 -0.002 0.000 0.201 114 D C -0.166 176.016 176.300 -0.196 0.000 0.972 114 D CA 1.612 55.558 54.000 -0.090 0.000 0.835 114 D CB 0.125 40.959 40.800 0.057 0.000 0.966 114 D HN 0.262 nan 8.370 nan 0.000 0.476 115 Y N -0.390 120.007 120.300 0.161 0.000 2.545 115 Y HA 0.355 4.904 4.550 -0.002 0.000 0.348 115 Y C -0.096 176.015 175.900 0.352 0.000 1.002 115 Y CA -1.018 57.253 58.100 0.285 0.000 1.039 115 Y CB 2.109 40.855 38.460 0.476 0.000 1.271 115 Y HN -0.339 nan 8.280 nan 0.000 0.467 116 E N 2.582 123.067 120.200 0.475 0.000 2.224 116 E HA 0.489 4.838 4.350 -0.002 0.000 0.265 116 E C -2.065 174.718 176.600 0.305 0.000 0.878 116 E CA -0.966 55.672 56.400 0.397 0.000 0.759 116 E CB 1.627 31.534 29.700 0.345 0.000 1.164 116 E HN 0.567 nan 8.360 nan 0.000 0.414 117 L N 5.337 126.682 121.223 0.202 0.000 2.296 117 L HA 0.539 4.878 4.340 -0.002 0.000 0.286 117 L C -1.298 175.589 176.870 0.028 0.000 1.023 117 L CA -0.182 54.711 54.840 0.088 0.000 0.812 117 L CB 1.189 43.138 42.059 -0.183 0.000 1.223 117 L HN 0.655 nan 8.230 nan 0.000 0.421 118 M N 6.359 126.020 119.600 0.102 0.000 2.464 118 M HA 0.512 4.990 4.480 -0.002 0.000 0.308 118 M C -1.161 175.233 176.300 0.155 0.000 1.127 118 M CA -0.450 54.956 55.300 0.176 0.000 0.913 118 M CB 2.385 35.218 32.600 0.388 0.000 1.689 118 M HN 0.441 nan 8.290 nan 0.000 0.445 119 I N 2.071 122.740 120.570 0.164 0.000 2.466 119 I HA 0.259 4.428 4.170 -0.002 0.000 0.279 119 I C -1.469 174.910 176.117 0.437 0.000 1.033 119 I CA -0.421 60.885 61.300 0.010 0.000 1.123 119 I CB 1.037 38.698 38.000 -0.564 0.000 1.237 119 I HN 0.608 nan 8.210 nan 0.000 0.460 120 W N 7.047 128.459 121.300 0.186 0.000 2.433 120 W HA 0.343 5.002 4.660 -0.002 0.000 0.331 120 W C 0.881 177.618 176.519 0.362 0.000 1.110 120 W CA -0.878 56.605 57.345 0.230 0.000 1.450 120 W CB 0.103 29.669 29.460 0.176 0.000 1.348 120 W HN 0.506 nan 8.180 nan 0.000 0.415 121 L N 2.535 124.069 121.223 0.518 0.000 2.240 121 L HA 0.150 4.489 4.340 -0.002 0.000 0.211 121 L C 1.356 178.572 176.870 0.578 0.000 1.106 121 L CA 0.736 55.917 54.840 0.569 0.000 0.793 121 L CB -0.490 41.958 42.059 0.648 0.000 0.927 121 L HN 0.408 nan 8.230 nan 0.000 0.446 122 G N -0.016 109.025 108.800 0.401 0.000 2.620 122 G HA2 0.546 4.504 3.960 -0.002 0.000 0.301 122 G HA3 0.546 4.504 3.960 -0.002 0.000 0.301 122 G C -1.435 173.613 174.900 0.248 0.000 1.347 122 G CA -0.316 45.013 45.100 0.382 0.000 0.971 122 G HN -0.118 nan 8.290 nan 0.000 0.488 123 K N 1.087 121.524 120.400 0.061 0.000 2.619 123 K HA 0.426 4.744 4.320 -0.002 0.000 0.251 123 K C -1.998 174.453 176.600 -0.247 0.000 0.987 123 K CA -0.684 55.648 56.287 0.075 0.000 0.844 123 K CB 1.526 34.179 32.500 0.255 0.000 1.237 123 K HN 0.491 nan 8.250 nan 0.000 0.447 124 Y N 2.035 122.362 120.300 0.045 0.000 2.341 124 Y HA 0.547 5.096 4.550 -0.002 0.000 0.338 124 Y C 0.815 176.704 175.900 -0.018 0.000 0.965 124 Y CA 0.487 58.584 58.100 -0.004 0.000 1.108 124 Y CB 2.258 40.657 38.460 -0.101 0.000 1.180 124 Y HN 0.927 nan 8.280 nan 0.000 0.458 125 G N 2.584 111.436 108.800 0.087 0.000 2.693 125 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.226 125 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.226 125 G C -0.224 174.667 174.900 -0.015 0.000 1.354 125 G CA -0.058 45.061 45.100 0.033 0.000 0.873 125 G HN 0.826 nan 8.290 nan 0.000 0.562 126 D N -0.201 120.169 120.400 -0.050 0.000 2.370 126 D HA 0.248 4.887 4.640 -0.002 0.000 0.230 126 D C 1.415 177.641 176.300 -0.123 0.000 1.143 126 D CA 0.245 54.207 54.000 -0.064 0.000 0.834 126 D CB -0.659 40.113 40.800 -0.047 0.000 0.944 126 D HN 1.060 nan 8.370 nan 0.000 0.504 127 I N -2.346 118.109 120.570 -0.191 0.000 2.779 127 I HA 0.608 4.776 4.170 -0.002 0.000 0.285 127 I C 0.492 176.545 176.117 -0.107 0.000 1.134 127 I CA -0.587 60.518 61.300 -0.326 0.000 1.398 127 I CB 1.121 38.741 38.000 -0.633 0.000 1.404 127 I HN -0.038 nan 8.210 nan 0.000 0.587 128 G N 3.555 112.299 108.800 -0.092 0.000 2.620 128 G HA2 0.701 4.660 3.960 -0.002 0.000 0.301 128 G HA3 0.701 4.660 3.960 -0.002 0.000 0.301 128 G C -2.948 171.868 174.900 -0.141 0.000 1.347 128 G CA -1.305 43.704 45.100 -0.152 0.000 0.971 128 G HN 0.547 nan 8.290 nan 0.000 0.488 129 P HA 0.365 nan 4.420 nan 0.000 0.275 129 P C 0.161 177.299 177.300 -0.269 0.000 1.266 129 P CA -0.791 62.005 63.100 -0.506 0.000 0.793 129 P CB 0.747 31.686 31.700 -1.268 0.000 1.074 130 I N -0.057 120.452 120.570 -0.102 0.000 2.813 130 I HA 0.223 4.392 4.170 -0.002 0.000 0.287 130 I C 1.603 177.675 176.117 -0.075 0.000 1.196 130 I CA 1.130 62.395 61.300 -0.057 0.000 1.421 130 I CB -1.107 36.876 38.000 -0.028 0.000 1.365 130 I HN 0.797 nan 8.210 nan 0.000 0.591 131 G N 5.293 114.066 108.800 -0.045 0.000 2.525 131 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.248 131 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.248 131 G C -0.305 174.656 174.900 0.100 0.000 1.238 131 G CA 0.039 45.127 45.100 -0.020 0.000 0.926 131 G HN 1.136 nan 8.290 nan 0.000 0.574 132 S N -1.603 114.182 115.700 0.141 0.000 2.632 132 S HA 0.764 5.233 4.470 -0.002 0.000 0.289 132 S C -0.056 174.554 174.600 0.017 0.000 1.115 132 S CA 0.633 58.927 58.200 0.158 0.000 0.889 132 S CB 1.792 65.033 63.200 0.068 0.000 1.116 132 S HN 2.182 nan 8.310 nan 0.000 0.486 133 S N 0.457 116.003 115.700 -0.258 0.000 2.560 133 S HA 0.141 4.609 4.470 -0.002 0.000 0.284 133 S C 0.470 174.904 174.600 -0.278 0.000 1.327 133 S CA -0.234 57.579 58.200 -0.646 0.000 1.055 133 S CB 0.138 62.967 63.200 -0.619 0.000 0.868 133 S HN 0.667 nan 8.310 nan 0.000 0.506 134 Q N 2.620 122.260 119.800 -0.266 0.000 2.247 134 Q HA 0.295 4.634 4.340 -0.002 0.000 0.211 134 Q C 1.069 177.008 176.000 -0.101 0.000 0.861 134 Q CA 0.652 56.389 55.803 -0.110 0.000 0.949 134 Q CB 0.447 29.158 28.738 -0.045 0.000 1.115 134 Q HN 1.038 nan 8.270 nan 0.000 0.507 135 G N 0.450 109.154 108.800 -0.159 0.000 2.498 135 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.651 135 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.651 135 G C -0.693 174.159 174.900 -0.080 0.000 1.284 135 G CA -0.645 44.396 45.100 -0.099 0.000 0.950 135 G HN 0.012 nan 8.290 nan 0.000 0.511 136 T N 0.470 115.004 114.554 -0.034 0.000 2.889 136 T HA 0.625 4.974 4.350 -0.002 0.000 0.291 136 T C 0.538 175.248 174.700 0.016 0.000 0.995 136 T CA 0.441 62.539 62.100 -0.002 0.000 1.092 136 T CB 1.131 70.000 68.868 0.002 0.000 0.954 136 T HN 1.891 nan 8.240 nan 0.000 0.506 137 V N 1.083 121.018 119.914 0.034 0.000 2.925 137 V HA 0.737 4.855 4.120 -0.002 0.000 0.311 137 V C -0.801 175.337 176.094 0.073 0.000 1.104 137 V CA -1.338 60.949 62.300 -0.021 0.000 0.954 137 V CB 2.212 33.855 31.823 -0.300 0.000 1.022 137 V HN 0.716 nan 8.190 nan 0.000 0.427 138 N N 2.190 120.916 118.700 0.043 0.000 2.426 138 N HA 0.653 5.391 4.740 -0.002 0.000 0.257 138 N C -1.187 174.361 175.510 0.064 0.000 1.002 138 N CA -0.265 52.843 53.050 0.096 0.000 0.942 138 N CB 1.563 40.090 38.487 0.066 0.000 1.112 138 N HN 0.761 nan 8.380 nan 0.000 0.499 139 V N 2.358 122.377 119.914 0.174 0.000 2.577 139 V HA 0.585 4.704 4.120 -0.002 0.000 0.303 139 V C 0.896 176.995 176.094 0.008 0.000 1.042 139 V CA -0.413 61.804 62.300 -0.138 0.000 0.872 139 V CB 1.275 32.580 31.823 -0.863 0.000 0.998 139 V HN 0.897 nan 8.190 nan 0.000 0.423 140 G N 3.338 112.085 108.800 -0.089 0.000 2.283 140 G HA2 0.054 4.013 3.960 -0.002 0.000 0.280 140 G HA3 0.054 4.013 3.960 -0.002 0.000 0.280 140 G C 1.148 176.099 174.900 0.084 0.000 1.029 140 G CA 0.791 45.894 45.100 0.004 0.000 0.840 140 G HN 2.457 nan 8.290 nan 0.000 0.505 141 G N -1.788 107.054 108.800 0.070 0.000 2.136 141 G HA2 -0.072 3.886 3.960 -0.002 0.000 0.242 141 G HA3 -0.072 3.886 3.960 -0.002 0.000 0.242 141 G C 0.078 175.013 174.900 0.059 0.000 0.989 141 G CA 1.357 46.490 45.100 0.056 0.000 0.682 141 G HN 1.796 nan 8.290 nan 0.000 0.522 142 Q N -0.004 119.854 119.800 0.098 0.000 2.397 142 Q HA 0.693 5.032 4.340 -0.002 0.000 0.275 142 Q C -0.399 175.480 176.000 -0.202 0.000 1.090 142 Q CA -0.503 55.267 55.803 -0.056 0.000 0.809 142 Q CB 1.561 30.259 28.738 -0.065 0.000 1.362 142 Q HN 0.183 nan 8.270 nan 0.000 0.431 143 S N 2.196 117.699 115.700 -0.328 0.000 2.562 143 S HA 0.541 5.010 4.470 -0.002 0.000 0.275 143 S C -1.403 172.900 174.600 -0.495 0.000 1.281 143 S CA -0.381 57.670 58.200 -0.247 0.000 1.045 143 S CB 0.274 63.402 63.200 -0.120 0.000 0.962 143 S HN 0.464 nan 8.310 nan 0.000 0.503 144 W N 0.301 121.658 121.300 0.094 0.000 2.950 144 W HA 0.410 5.068 4.660 -0.002 0.000 0.340 144 W C -0.333 176.219 176.519 0.055 0.000 1.139 144 W CA -0.793 56.640 57.345 0.146 0.000 1.188 144 W CB 0.982 30.637 29.460 0.325 0.000 1.426 144 W HN 0.292 nan 8.180 nan 0.000 0.531 145 T N 3.529 118.244 114.554 0.268 0.000 2.728 145 T HA 0.349 4.698 4.350 -0.002 0.000 0.296 145 T C -0.874 173.838 174.700 0.020 0.000 0.940 145 T CA -0.379 61.761 62.100 0.068 0.000 1.013 145 T CB 0.218 69.110 68.868 0.039 0.000 0.912 145 T HN 0.243 nan 8.240 nan 0.000 0.484 146 L N 5.610 126.733 121.223 -0.167 0.000 2.264 146 L HA 0.524 4.863 4.340 -0.002 0.000 0.289 146 L C -1.404 175.289 176.870 -0.295 0.000 1.044 146 L CA -0.473 54.179 54.840 -0.313 0.000 0.807 146 L CB 0.004 41.809 42.059 -0.423 0.000 1.192 146 L HN 0.518 nan 8.230 nan 0.000 0.425 147 Y N 4.865 125.044 120.300 -0.202 0.000 2.457 147 Y HA 0.547 5.095 4.550 -0.002 0.000 0.333 147 Y C -0.878 175.002 175.900 -0.033 0.000 1.119 147 Y CA -0.153 57.875 58.100 -0.120 0.000 1.143 147 Y CB 1.709 40.050 38.460 -0.198 0.000 1.230 147 Y HN 0.588 nan 8.280 nan 0.000 0.469 148 Y N 0.683 120.970 120.300 -0.022 0.000 2.470 148 Y HA 0.782 5.331 4.550 -0.002 0.000 0.341 148 Y C -0.602 175.217 175.900 -0.137 0.000 1.021 148 Y CA -0.879 57.102 58.100 -0.198 0.000 1.025 148 Y CB 1.942 40.276 38.460 -0.211 0.000 1.266 148 Y HN 0.717 nan 8.280 nan 0.000 0.448 149 G N 2.807 111.017 108.800 -0.984 0.000 2.495 149 G HA2 0.318 4.276 3.960 -0.002 0.000 0.294 149 G HA3 0.318 4.276 3.960 -0.002 0.000 0.294 149 G C -2.529 171.930 174.900 -0.735 0.000 1.397 149 G CA -0.928 43.693 45.100 -0.798 0.000 0.790 149 G HN 0.496 nan 8.290 nan 0.000 0.486 150 Y N 0.268 120.320 120.300 -0.413 0.000 2.320 150 Y HA 0.521 5.069 4.550 -0.002 0.000 0.324 150 Y C 0.911 176.717 175.900 -0.156 0.000 1.190 150 Y CA -0.196 57.748 58.100 -0.261 0.000 1.215 150 Y CB 1.837 40.190 38.460 -0.179 0.000 1.221 150 Y HN 0.484 nan 8.280 nan 0.000 0.486 151 N N 2.031 120.756 118.700 0.040 0.000 2.804 151 N HA 0.401 5.140 4.740 -0.002 0.000 0.251 151 N C 0.018 175.562 175.510 0.057 0.000 1.250 151 N CA 0.422 53.495 53.050 0.039 0.000 0.820 151 N CB 0.078 38.580 38.487 0.025 0.000 1.156 151 N HN 0.976 nan 8.380 nan 0.000 0.512 152 G N 1.628 110.468 108.800 0.067 0.000 2.512 152 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.254 152 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.254 152 G C 0.747 175.708 174.900 0.101 0.000 1.199 152 G CA 0.103 45.230 45.100 0.047 0.000 0.941 152 G HN 0.649 nan 8.290 nan 0.000 0.569 153 A N -0.256 122.605 122.820 0.069 0.000 2.066 153 A HA 0.445 4.764 4.320 -0.002 0.000 0.218 153 A C 1.693 179.370 177.584 0.154 0.000 1.157 153 A CA 1.970 54.070 52.037 0.104 0.000 0.670 153 A CB -0.192 18.832 19.000 0.040 0.000 0.804 153 A HN 1.303 nan 8.150 nan 0.000 0.453 154 M N 0.969 120.600 119.600 0.052 0.000 2.228 154 M HA 0.154 4.633 4.480 -0.002 0.000 0.351 154 M C -0.671 175.493 176.300 -0.227 0.000 1.233 154 M CA 0.178 55.432 55.300 -0.078 0.000 1.129 154 M CB 0.514 33.089 32.600 -0.041 0.000 1.604 154 M HN 0.374 nan 8.290 nan 0.000 0.457 155 Q N 3.548 123.077 119.800 -0.451 0.000 2.278 155 Q HA 0.499 4.838 4.340 -0.002 0.000 0.257 155 Q C -1.311 174.538 176.000 -0.253 0.000 0.928 155 Q CA -0.718 54.714 55.803 -0.618 0.000 0.932 155 Q CB 1.924 30.304 28.738 -0.597 0.000 1.221 155 Q HN 0.560 nan 8.270 nan 0.000 0.434 156 V N 3.354 123.069 119.914 -0.331 0.000 2.409 156 V HA 0.328 4.447 4.120 -0.002 0.000 0.291 156 V C -1.155 174.834 176.094 -0.175 0.000 1.020 156 V CA -0.833 61.402 62.300 -0.108 0.000 0.848 156 V CB 0.576 32.358 31.823 -0.068 0.000 0.990 156 V HN 0.643 nan 8.190 nan 0.000 0.430 157 Y N 2.033 122.427 120.300 0.157 0.000 2.334 157 Y HA 0.566 5.115 4.550 -0.002 0.000 0.336 157 Y C 0.605 176.532 175.900 0.045 0.000 0.960 157 Y CA -0.355 57.810 58.100 0.108 0.000 1.164 157 Y CB 2.055 40.598 38.460 0.138 0.000 1.155 157 Y HN 0.588 nan 8.280 nan 0.000 0.478 158 S N 4.472 120.222 115.700 0.084 0.000 2.596 158 S HA 0.501 4.969 4.470 -0.002 0.000 0.318 158 S C -1.100 173.451 174.600 -0.081 0.000 1.097 158 S CA -0.720 57.478 58.200 -0.003 0.000 1.080 158 S CB 0.257 63.309 63.200 -0.247 0.000 0.991 158 S HN 0.357 nan 8.310 nan 0.000 0.471 159 F N 2.196 122.111 119.950 -0.058 0.000 2.391 159 F HA 0.418 4.944 4.527 -0.002 0.000 0.359 159 F C 0.103 176.018 175.800 0.191 0.000 1.122 159 F CA -0.741 57.268 58.000 0.015 0.000 1.120 159 F CB 0.927 39.764 39.000 -0.271 0.000 1.142 159 F HN 0.204 nan 8.300 nan 0.000 0.483 160 V N 3.938 124.123 119.914 0.452 0.000 2.384 160 V HA 0.624 4.742 4.120 -0.002 0.000 0.287 160 V C 0.347 176.776 176.094 0.559 0.000 1.020 160 V CA -1.251 61.306 62.300 0.429 0.000 0.850 160 V CB 1.102 32.991 31.823 0.109 0.000 0.987 160 V HN 0.884 nan 8.190 nan 0.000 0.436 161 A N 3.786 126.942 122.820 0.561 0.000 2.483 161 A HA 0.215 4.534 4.320 -0.002 0.000 0.238 161 A C 0.901 178.532 177.584 0.078 0.000 1.070 161 A CA 0.096 52.204 52.037 0.119 0.000 0.770 161 A CB 0.177 19.227 19.000 0.083 0.000 1.008 161 A HN 0.916 nan 8.150 nan 0.000 0.497 162 Q N -0.246 119.521 119.800 -0.054 0.000 2.392 162 Q HA 0.072 4.411 4.340 -0.002 0.000 0.203 162 Q C 0.157 176.148 176.000 -0.014 0.000 0.917 162 Q CA 1.012 56.804 55.803 -0.018 0.000 0.939 162 Q CB 0.213 28.922 28.738 -0.049 0.000 1.063 162 Q HN 0.933 nan 8.270 nan 0.000 0.516 163 T N -2.522 112.023 114.554 -0.015 0.000 2.900 163 T HA 0.288 4.636 4.350 -0.002 0.000 0.303 163 T C -0.505 174.231 174.700 0.061 0.000 1.142 163 T CA -1.051 61.053 62.100 0.008 0.000 1.007 163 T CB 1.362 70.225 68.868 -0.009 0.000 1.156 163 T HN -0.109 nan 8.240 nan 0.000 0.490 164 N N 2.181 120.928 118.700 0.078 0.000 2.411 164 N HA 0.105 4.844 4.740 -0.002 0.000 0.265 164 N C -0.402 175.212 175.510 0.173 0.000 1.266 164 N CA 0.368 53.538 53.050 0.199 0.000 0.889 164 N CB 0.664 39.269 38.487 0.197 0.000 1.069 164 N HN 0.636 nan 8.380 nan 0.000 0.476 165 T N 1.094 115.845 114.554 0.329 0.000 3.145 165 T HA 0.124 4.473 4.350 -0.002 0.000 0.362 165 T C 1.569 176.396 174.700 0.212 0.000 1.340 165 T CA -0.597 61.659 62.100 0.260 0.000 1.069 165 T CB 0.148 69.213 68.868 0.328 0.000 1.129 165 T HN 0.502 nan 8.240 nan 0.000 0.585 166 T N -0.186 114.197 114.554 -0.285 0.000 3.067 166 T HA 0.092 4.440 4.350 -0.002 0.000 0.261 166 T C 0.606 175.054 174.700 -0.420 0.000 1.110 166 T CA 0.162 61.677 62.100 -0.976 0.000 1.113 166 T CB -0.089 68.266 68.868 -0.856 0.000 0.917 166 T HN 0.297 nan 8.240 nan 0.000 0.499 167 N N 0.870 119.537 118.700 -0.055 0.000 2.531 167 N HA 0.486 5.224 4.740 -0.002 0.000 0.268 167 N C -2.048 173.610 175.510 0.246 0.000 1.023 167 N CA -0.726 52.375 53.050 0.084 0.000 0.896 167 N CB 1.458 39.960 38.487 0.025 0.000 1.233 167 N HN 0.343 nan 8.380 nan 0.000 0.512 168 Y N 1.396 121.815 120.300 0.199 0.000 2.462 168 Y HA 0.703 5.252 4.550 -0.002 0.000 0.346 168 Y C -0.919 175.108 175.900 0.212 0.000 0.976 168 Y CA -0.791 57.465 58.100 0.258 0.000 1.044 168 Y CB 1.792 40.506 38.460 0.424 0.000 1.230 168 Y HN 0.326 nan 8.280 nan 0.000 0.455 169 S N 3.498 118.847 115.700 -0.584 0.000 2.614 169 S HA 0.882 5.351 4.470 -0.002 0.000 0.288 169 S C -0.728 173.380 174.600 -0.819 0.000 1.137 169 S CA 0.153 58.054 58.200 -0.499 0.000 0.992 169 S CB 0.806 63.889 63.200 -0.195 0.000 1.026 169 S HN 1.278 nan 8.310 nan 0.000 0.486 170 G N 1.845 110.314 108.800 -0.551 0.000 2.645 170 G HA2 0.539 4.498 3.960 -0.002 0.000 0.292 170 G HA3 0.539 4.498 3.960 -0.002 0.000 0.292 170 G C -2.258 172.649 174.900 0.012 0.000 1.415 170 G CA -0.454 44.493 45.100 -0.256 0.000 0.785 170 G HN 0.531 nan 8.290 nan 0.000 0.483 171 D N -0.017 120.439 120.400 0.093 0.000 2.476 171 D HA 0.315 4.954 4.640 -0.002 0.000 0.251 171 D C 1.390 177.765 176.300 0.125 0.000 1.291 171 D CA -0.516 53.537 54.000 0.087 0.000 0.939 171 D CB 1.898 42.719 40.800 0.036 0.000 1.221 171 D HN 0.058 nan 8.370 nan 0.000 0.567 172 V N 4.014 123.989 119.914 0.101 0.000 2.546 172 V HA -0.262 3.857 4.120 -0.002 0.000 0.254 172 V C 2.400 178.529 176.094 0.059 0.000 1.076 172 V CA 1.583 63.889 62.300 0.011 0.000 1.087 172 V CB -0.402 31.274 31.823 -0.246 0.000 0.674 172 V HN 0.424 nan 8.190 nan 0.000 0.470 173 K N 1.196 121.664 120.400 0.113 0.000 2.113 173 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 173 K C 1.829 178.457 176.600 0.048 0.000 1.047 173 K CA 1.606 57.982 56.287 0.149 0.000 0.928 173 K CB -0.484 32.073 32.500 0.095 0.000 0.716 173 K HN 0.490 nan 8.250 nan 0.000 0.446 174 N N -0.174 118.491 118.700 -0.059 0.000 2.149 174 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 174 N C 1.638 176.920 175.510 -0.379 0.000 1.019 174 N CA 1.416 54.333 53.050 -0.221 0.000 0.857 174 N CB -0.323 37.959 38.487 -0.342 0.000 0.997 174 N HN 0.215 nan 8.380 nan 0.000 0.426 175 F N 0.176 119.865 119.950 -0.436 0.000 2.128 175 F HA -0.014 4.512 4.527 -0.002 0.000 0.295 175 F C 2.071 177.593 175.800 -0.463 0.000 1.100 175 F CA 0.594 58.148 58.000 -0.743 0.000 1.260 175 F CB -0.752 37.522 39.000 -1.209 0.000 1.009 175 F HN -0.110 nan 8.300 nan 0.000 0.476 176 F N 0.975 120.848 119.950 -0.129 0.000 2.126 176 F HA -0.228 4.297 4.527 -0.002 0.000 0.299 176 F C 2.228 177.952 175.800 -0.128 0.000 1.096 176 F CA 1.239 59.114 58.000 -0.208 0.000 1.255 176 F CB -1.248 37.678 39.000 -0.123 0.000 0.997 176 F HN -0.042 nan 8.300 nan 0.000 0.479 177 N N -0.821 117.938 118.700 0.098 0.000 2.104 177 N HA -0.253 4.486 4.740 -0.002 0.000 0.190 177 N C 1.858 177.371 175.510 0.005 0.000 1.024 177 N CA 1.340 54.413 53.050 0.040 0.000 0.853 177 N CB -1.030 37.461 38.487 0.008 0.000 1.008 177 N HN 0.350 nan 8.380 nan 0.000 0.424 178 Y N 1.528 121.767 120.300 -0.101 0.000 2.181 178 Y HA -0.074 4.475 4.550 -0.002 0.000 0.288 178 Y C 2.150 178.015 175.900 -0.059 0.000 1.146 178 Y CA 1.323 59.381 58.100 -0.069 0.000 1.164 178 Y CB -0.284 38.145 38.460 -0.051 0.000 0.982 178 Y HN -0.013 nan 8.280 nan 0.000 0.515 179 L N -0.266 120.962 121.223 0.008 0.000 2.056 179 L HA -0.212 4.127 4.340 -0.002 0.000 0.207 179 L C 2.721 179.538 176.870 -0.089 0.000 1.078 179 L CA 1.626 56.360 54.840 -0.176 0.000 0.749 179 L CB -0.634 41.139 42.059 -0.477 0.000 0.901 179 L HN 0.149 nan 8.230 nan 0.000 0.433 180 R N 0.423 120.934 120.500 0.019 0.000 2.083 180 R HA -0.198 4.141 4.340 -0.002 0.000 0.237 180 R C 1.631 177.900 176.300 -0.050 0.000 1.137 180 R CA 2.171 58.307 56.100 0.060 0.000 0.951 180 R CB -0.125 30.220 30.300 0.075 0.000 0.851 180 R HN 0.355 nan 8.270 nan 0.000 0.434 181 D N -0.691 119.632 120.400 -0.128 0.000 2.289 181 D HA -0.024 4.615 4.640 -0.002 0.000 0.207 181 D C 0.838 176.999 176.300 -0.233 0.000 0.966 181 D CA 0.730 54.632 54.000 -0.164 0.000 0.868 181 D CB 0.067 40.767 40.800 -0.167 0.000 0.943 181 D HN 0.346 nan 8.370 nan 0.000 0.514 182 N N -0.273 118.217 118.700 -0.349 0.000 2.239 182 N HA 0.036 4.774 4.740 -0.002 0.000 0.208 182 N C 0.710 176.100 175.510 -0.200 0.000 1.200 182 N CA 0.073 52.916 53.050 -0.346 0.000 0.895 182 N CB 1.098 39.179 38.487 -0.677 0.000 1.085 182 N HN -0.038 nan 8.380 nan 0.000 0.500 183 K N 0.280 120.585 120.400 -0.159 0.000 2.536 183 K HA 0.254 4.572 4.320 -0.002 0.000 0.203 183 K C 0.648 177.251 176.600 0.005 0.000 1.063 183 K CA -0.143 56.100 56.287 -0.074 0.000 1.063 183 K CB 1.029 33.464 32.500 -0.107 0.000 0.843 183 K HN 0.163 nan 8.250 nan 0.000 0.521 184 G N 1.941 110.738 108.800 -0.004 0.000 2.168 184 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.257 184 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.257 184 G C -0.083 174.851 174.900 0.056 0.000 0.997 184 G CA 0.512 45.626 45.100 0.024 0.000 0.708 184 G HN 0.479 nan 8.290 nan 0.000 0.520 185 Y N 0.948 121.195 120.300 -0.088 0.000 2.544 185 Y HA 0.398 4.947 4.550 -0.002 0.000 0.330 185 Y C 0.781 176.595 175.900 -0.144 0.000 1.136 185 Y CA -0.483 57.524 58.100 -0.155 0.000 1.417 185 Y CB 0.560 38.882 38.460 -0.231 0.000 1.229 185 Y HN 0.107 nan 8.280 nan 0.000 0.532 186 N N 5.397 123.692 118.700 -0.675 0.000 3.103 186 N HA 0.091 4.829 4.740 -0.002 0.000 0.305 186 N C 0.800 175.926 175.510 -0.641 0.000 1.232 186 N CA 0.592 53.340 53.050 -0.504 0.000 1.190 186 N CB -0.120 38.176 38.487 -0.318 0.000 1.461 186 N HN 0.817 nan 8.380 nan 0.000 0.538 187 A N 1.708 124.272 122.820 -0.428 0.000 1.986 187 A HA -0.162 4.156 4.320 -0.002 0.000 0.220 187 A C 2.231 179.661 177.584 -0.256 0.000 1.171 187 A CA 1.768 53.662 52.037 -0.239 0.000 0.640 187 A CB -0.781 18.213 19.000 -0.009 0.000 0.811 187 A HN 0.574 nan 8.150 nan 0.000 0.451 188 A N -1.076 121.618 122.820 -0.210 0.000 1.978 188 A HA 0.125 4.444 4.320 -0.002 0.000 0.220 188 A C 2.112 179.563 177.584 -0.222 0.000 1.170 188 A CA 1.907 53.835 52.037 -0.182 0.000 0.636 188 A CB -0.801 18.124 19.000 -0.124 0.000 0.810 188 A HN 0.913 nan 8.150 nan 0.000 0.448 189 G N -2.226 106.433 108.800 -0.235 0.000 3.192 189 G HA2 0.305 4.263 3.960 -0.002 0.000 0.239 189 G HA3 0.305 4.263 3.960 -0.002 0.000 0.239 189 G C 0.301 175.086 174.900 -0.191 0.000 1.084 189 G CA -0.210 44.783 45.100 -0.178 0.000 0.784 189 G HN 0.316 nan 8.290 nan 0.000 0.540 190 Q N 0.546 120.155 119.800 -0.319 0.000 2.271 190 Q HA 0.390 4.729 4.340 -0.002 0.000 0.258 190 Q C -1.366 174.459 176.000 -0.291 0.000 0.936 190 Q CA -0.525 55.144 55.803 -0.222 0.000 0.909 190 Q CB 1.878 30.418 28.738 -0.329 0.000 1.253 190 Q HN 0.352 nan 8.270 nan 0.000 0.440 191 Y N 0.191 120.438 120.300 -0.087 0.000 2.323 191 Y HA 0.240 4.789 4.550 -0.002 0.000 0.331 191 Y C 0.424 176.295 175.900 -0.048 0.000 1.092 191 Y CA -0.745 57.315 58.100 -0.066 0.000 1.150 191 Y CB 1.260 39.703 38.460 -0.028 0.000 1.200 191 Y HN 0.222 nan 8.280 nan 0.000 0.472 192 V N 5.687 125.642 119.914 0.069 0.000 2.427 192 V HA 0.032 4.150 4.120 -0.002 0.000 0.268 192 V C 0.782 176.973 176.094 0.162 0.000 1.046 192 V CA 0.187 62.536 62.300 0.082 0.000 0.970 192 V CB 0.307 32.152 31.823 0.037 0.000 1.001 192 V HN 0.829 nan 8.190 nan 0.000 0.476 193 L N 3.679 125.018 121.223 0.192 0.000 2.357 193 L HA 0.201 4.540 4.340 -0.002 0.000 0.211 193 L C 0.950 177.953 176.870 0.221 0.000 1.075 193 L CA 0.496 55.454 54.840 0.195 0.000 0.830 193 L CB 0.237 42.414 42.059 0.197 0.000 0.996 193 L HN 0.799 nan 8.230 nan 0.000 0.467 194 S N -2.226 113.622 115.700 0.247 0.000 2.607 194 S HA 0.568 5.037 4.470 -0.002 0.000 0.273 194 S C -1.516 173.269 174.600 0.308 0.000 1.148 194 S CA -0.579 57.771 58.200 0.250 0.000 0.833 194 S CB 2.558 65.889 63.200 0.217 0.000 1.130 194 S HN 0.030 nan 8.310 nan 0.000 0.470 195 Y N 1.235 121.651 120.300 0.194 0.000 2.301 195 Y HA 0.409 4.958 4.550 -0.002 0.000 0.334 195 Y C -1.381 174.720 175.900 0.335 0.000 1.158 195 Y CA -0.703 57.565 58.100 0.281 0.000 1.266 195 Y CB 0.801 39.431 38.460 0.283 0.000 1.153 195 Y HN 0.935 nan 8.280 nan 0.000 0.453 196 Q N 4.191 124.325 119.800 0.558 0.000 2.451 196 Q HA 0.638 4.976 4.340 -0.002 0.000 0.281 196 Q C -1.942 174.159 176.000 0.168 0.000 1.099 196 Q CA -1.186 54.759 55.803 0.236 0.000 0.806 196 Q CB 3.729 32.578 28.738 0.186 0.000 1.419 196 Q HN 0.495 nan 8.270 nan 0.000 0.427 197 F N -0.034 119.596 119.950 -0.534 0.000 2.588 197 F HA 0.722 5.248 4.527 -0.002 0.000 0.318 197 F C -0.643 174.778 175.800 -0.632 0.000 1.155 197 F CA -0.035 57.508 58.000 -0.761 0.000 0.967 197 F CB 1.662 39.715 39.000 -1.578 0.000 1.236 197 F HN 0.649 nan 8.300 nan 0.000 0.455 198 G N 2.029 110.124 108.800 -1.175 0.000 2.500 198 G HA2 0.464 4.423 3.960 -0.002 0.000 0.299 198 G HA3 0.464 4.423 3.960 -0.002 0.000 0.299 198 G C -1.635 172.842 174.900 -0.706 0.000 1.242 198 G CA -0.307 44.246 45.100 -0.911 0.000 0.859 198 G HN 0.650 nan 8.290 nan 0.000 0.481 199 T N 0.665 114.968 114.554 -0.419 0.000 2.847 199 T HA 0.512 4.861 4.350 -0.002 0.000 0.291 199 T C -0.850 173.813 174.700 -0.061 0.000 0.998 199 T CA -0.331 61.646 62.100 -0.204 0.000 0.967 199 T CB 0.943 69.749 68.868 -0.104 0.000 0.954 199 T HN 0.370 nan 8.240 nan 0.000 0.441 200 E N 3.437 123.613 120.200 -0.040 0.000 2.217 200 E HA 0.270 4.619 4.350 -0.002 0.000 0.279 200 E C -0.384 176.055 176.600 -0.268 0.000 1.068 200 E CA -0.330 55.973 56.400 -0.162 0.000 0.882 200 E CB 0.397 29.956 29.700 -0.234 0.000 1.039 200 E HN 0.566 nan 8.360 nan 0.000 0.418 201 C N 4.077 123.062 119.300 -0.525 0.000 2.303 201 C HA 0.351 4.810 4.460 -0.002 0.000 0.326 201 C C 0.664 175.249 174.990 -0.675 0.000 1.285 201 C CA -0.667 57.942 59.018 -0.683 0.000 1.675 201 C CB -0.491 26.442 27.740 -1.345 0.000 2.289 201 C HN 0.791 nan 8.230 nan 0.000 0.512 202 F N 1.265 121.004 119.950 -0.351 0.000 2.389 202 F HA 0.261 4.786 4.527 -0.002 0.000 0.275 202 F C 1.617 177.369 175.800 -0.081 0.000 1.009 202 F CA 0.707 58.566 58.000 -0.234 0.000 1.187 202 F CB -0.446 38.485 39.000 -0.115 0.000 1.139 202 F HN 0.603 nan 8.300 nan 0.000 0.613 203 T N -1.997 112.753 114.554 0.327 0.000 2.843 203 T HA 0.715 5.064 4.350 -0.002 0.000 0.302 203 T C -0.246 174.738 174.700 0.473 0.000 1.232 203 T CA -0.419 61.906 62.100 0.375 0.000 1.009 203 T CB 1.598 70.604 68.868 0.230 0.000 1.254 203 T HN 0.959 nan 8.240 nan 0.000 0.504 204 G N 0.597 109.625 108.800 0.381 0.000 2.352 204 G HA2 0.319 4.277 3.960 -0.002 0.000 0.324 204 G HA3 0.319 4.277 3.960 -0.002 0.000 0.324 204 G C -0.927 173.928 174.900 -0.074 0.000 1.249 204 G CA -0.402 44.792 45.100 0.156 0.000 1.053 204 G HN 1.349 nan 8.290 nan 0.000 0.492 205 S N -0.138 115.346 115.700 -0.360 0.000 2.552 205 S HA 0.834 5.303 4.470 -0.002 0.000 0.314 205 S C 0.291 174.358 174.600 -0.888 0.000 1.099 205 S CA 0.145 57.987 58.200 -0.596 0.000 1.070 205 S CB 1.443 64.458 63.200 -0.309 0.000 0.998 205 S HN 1.883 nan 8.310 nan 0.000 0.474 206 G N 0.997 108.892 108.800 -1.509 0.000 2.690 206 G HA2 0.654 4.613 3.960 -0.002 0.000 0.293 206 G HA3 0.654 4.613 3.960 -0.002 0.000 0.293 206 G C -1.425 173.016 174.900 -0.765 0.000 1.399 206 G CA -0.576 43.858 45.100 -1.110 0.000 0.890 206 G HN 0.483 nan 8.290 nan 0.000 0.485 207 T N 1.178 115.581 114.554 -0.251 0.000 2.906 207 T HA 0.379 4.728 4.350 -0.002 0.000 0.302 207 T C -0.945 173.605 174.700 -0.250 0.000 1.002 207 T CA -0.326 61.670 62.100 -0.172 0.000 0.988 207 T CB 1.330 70.113 68.868 -0.141 0.000 0.972 207 T HN 0.462 nan 8.240 nan 0.000 0.447 208 L N 4.389 125.364 121.223 -0.412 0.000 2.257 208 L HA 0.584 4.923 4.340 -0.002 0.000 0.290 208 L C -0.183 176.468 176.870 -0.365 0.000 1.044 208 L CA -0.397 54.011 54.840 -0.721 0.000 0.810 208 L CB 0.574 42.102 42.059 -0.884 0.000 1.193 208 L HN 0.501 nan 8.230 nan 0.000 0.425 209 N N 3.818 122.373 118.700 -0.242 0.000 2.437 209 N HA 0.382 5.121 4.740 -0.002 0.000 0.259 209 N C -1.411 174.006 175.510 -0.154 0.000 0.983 209 N CA -0.436 52.522 53.050 -0.154 0.000 0.937 209 N CB 1.240 39.666 38.487 -0.101 0.000 1.122 209 N HN 0.371 nan 8.380 nan 0.000 0.499 210 V N 4.119 123.835 119.914 -0.329 0.000 2.288 210 V HA 0.355 4.474 4.120 -0.002 0.000 0.266 210 V C 1.341 177.388 176.094 -0.078 0.000 1.048 210 V CA -0.407 61.740 62.300 -0.255 0.000 0.842 210 V CB 0.158 31.528 31.823 -0.754 0.000 1.064 210 V HN 0.892 nan 8.190 nan 0.000 0.472 211 A N 3.937 126.776 122.820 0.033 0.000 1.883 211 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 211 A C 1.251 178.887 177.584 0.088 0.000 1.186 211 A CA 1.892 53.961 52.037 0.054 0.000 0.624 211 A CB -0.018 19.011 19.000 0.047 0.000 0.822 211 A HN 0.917 nan 8.150 nan 0.000 0.444 212 S N -3.514 112.265 115.700 0.131 0.000 2.535 212 S HA 0.480 4.948 4.470 -0.002 0.000 0.272 212 S C -1.962 172.802 174.600 0.273 0.000 1.149 212 S CA -0.416 57.880 58.200 0.161 0.000 0.888 212 S CB 1.000 64.251 63.200 0.086 0.000 1.110 212 S HN 0.782 nan 8.310 nan 0.000 0.463 213 W N 3.944 125.302 121.300 0.097 0.000 2.957 213 W HA 0.653 5.312 4.660 -0.003 0.000 0.336 213 W C -0.878 175.705 176.519 0.106 0.000 1.087 213 W CA -0.143 57.258 57.345 0.094 0.000 1.235 213 W CB 1.760 31.348 29.460 0.213 0.000 1.399 213 W HN 0.908 nan 8.180 nan 0.000 0.480 214 T N 2.106 116.289 114.554 -0.618 0.000 2.906 214 T HA 0.934 5.282 4.350 -0.002 0.000 0.295 214 T C -0.897 173.236 174.700 -0.946 0.000 1.061 214 T CA -0.638 61.125 62.100 -0.561 0.000 1.000 214 T CB 1.768 70.496 68.868 -0.232 0.000 1.103 214 T HN 1.279 nan 8.240 nan 0.000 0.486 215 A N 1.390 123.795 122.820 -0.693 0.000 2.577 215 A HA 0.854 5.173 4.320 -0.002 0.000 0.297 215 A C -0.445 176.884 177.584 -0.426 0.000 1.060 215 A CA -0.547 51.054 52.037 -0.727 0.000 0.697 215 A CB 1.134 19.309 19.000 -1.373 0.000 1.281 215 A HN 1.938 nan 8.150 nan 0.000 0.402 216 S N 0.321 115.900 115.700 -0.202 0.000 2.596 216 S HA 0.839 5.308 4.470 -0.002 0.000 0.270 216 S C -1.116 173.562 174.600 0.131 0.000 1.155 216 S CA -0.683 57.482 58.200 -0.057 0.000 0.827 216 S CB 1.159 64.343 63.200 -0.027 0.000 1.130 216 S HN 0.843 nan 8.310 nan 0.000 0.467 217 I N 2.160 122.805 120.570 0.126 0.000 2.410 217 I HA 0.435 4.604 4.170 -0.002 0.000 0.286 217 I C -0.569 175.599 176.117 0.084 0.000 1.009 217 I CA -0.605 60.787 61.300 0.154 0.000 1.111 217 I CB 1.423 39.530 38.000 0.177 0.000 1.262 217 I HN 0.611 nan 8.210 nan 0.000 0.443 218 N N 0.000 118.742 118.700 0.069 0.000 1.763 218 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 218 N CA 0.000 53.076 53.050 0.044 0.000 0.885 218 N CB 0.000 38.508 38.487 0.035 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667