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_B 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 0.000 174.841 174.700 0.236 0.000 1.109 2 T CA 0.000 62.161 62.100 0.102 0.000 1.349 2 T CB 0.000 68.900 68.868 0.054 0.000 0.612 3 S N -0.558 115.318 115.700 0.293 0.000 2.547 3 S HA 0.545 5.015 4.470 -0.001 0.000 0.270 3 S C -0.418 174.252 174.600 0.118 0.000 1.150 3 S CA -0.590 57.730 58.200 0.200 0.000 0.850 3 S CB 1.060 64.404 63.200 0.241 0.000 1.118 3 S HN 0.911 nan 8.310 nan 0.000 0.461 4 c N 1.823 120.463 118.600 0.067 0.000 3.104 4 c HA 0.391 4.961 4.570 -0.001 0.000 0.284 4 c C -0.022 174.080 174.090 0.020 0.000 1.326 4 c CA -0.682 55.680 56.329 0.055 0.000 1.725 4 c CB -1.440 41.082 42.510 0.019 0.000 2.156 4 c HN 0.737 nan 8.230 nan 0.000 0.638 5 D N 1.295 121.700 120.400 0.009 0.000 2.414 5 D HA -0.028 4.612 4.640 -0.001 0.000 0.242 5 D C 1.108 177.347 176.300 -0.101 0.000 1.129 5 D CA 0.303 54.292 54.000 -0.019 0.000 0.885 5 D CB 0.514 41.327 40.800 0.021 0.000 1.198 5 D HN 0.393 nan 8.370 nan 0.000 0.437 6 Q N 1.294 120.966 119.800 -0.213 0.000 2.234 6 Q HA -0.154 4.185 4.340 -0.001 0.000 0.206 6 Q C 0.324 175.897 176.000 -0.712 0.000 0.980 6 Q CA 1.403 56.884 55.803 -0.536 0.000 0.869 6 Q CB 0.096 28.372 28.738 -0.770 0.000 0.912 6 Q HN 0.660 nan 8.270 nan 0.000 0.436 7 W N -0.004 121.285 121.300 -0.018 0.000 2.599 7 W HA 0.532 5.191 4.660 -0.001 0.000 0.396 7 W C -0.130 176.327 176.519 -0.104 0.000 0.944 7 W CA -0.706 56.611 57.345 -0.046 0.000 2.042 7 W CB 0.466 29.910 29.460 -0.026 0.000 1.184 7 W HN 0.020 nan 8.180 nan 0.000 0.604 8 A N 1.648 124.466 122.820 -0.004 0.000 2.540 8 A HA 0.433 4.753 4.320 -0.001 0.000 0.239 8 A C 0.611 177.972 177.584 -0.372 0.000 1.061 8 A CA 0.924 52.847 52.037 -0.189 0.000 0.758 8 A CB -0.004 18.840 19.000 -0.260 0.000 0.991 8 A HN 0.216 nan 8.150 nan 0.000 0.502 9 T N -0.483 113.802 114.554 -0.449 0.000 2.933 9 T HA 0.718 5.068 4.350 -0.001 0.000 0.305 9 T C -0.947 173.516 174.700 -0.393 0.000 1.092 9 T CA -0.579 61.265 62.100 -0.427 0.000 1.008 9 T CB 1.011 69.798 68.868 -0.134 0.000 1.102 9 T HN 0.371 nan 8.240 nan 0.000 0.469 10 F N 1.397 121.337 119.950 -0.016 0.000 2.540 10 F HA 0.764 5.290 4.527 -0.001 0.000 0.317 10 F C 0.560 176.361 175.800 0.001 0.000 1.104 10 F CA -0.776 57.220 58.000 -0.007 0.000 0.913 10 F CB 2.383 41.372 39.000 -0.019 0.000 1.170 10 F HN 0.966 nan 8.300 nan 0.000 0.450 11 T N -0.795 113.889 114.554 0.216 0.000 2.900 11 T HA 0.937 5.287 4.350 -0.001 0.000 0.295 11 T C -0.542 174.237 174.700 0.132 0.000 1.044 11 T CA -1.051 61.137 62.100 0.148 0.000 0.995 11 T CB 2.072 71.004 68.868 0.106 0.000 1.072 11 T HN 1.096 nan 8.240 nan 0.000 0.473 12 G N 0.629 109.514 108.800 0.142 0.000 2.717 12 G HA2 0.479 4.438 3.960 -0.001 0.000 0.300 12 G HA3 0.479 4.438 3.960 -0.001 0.000 0.300 12 G C -0.524 174.480 174.900 0.173 0.000 1.424 12 G CA -0.810 44.366 45.100 0.127 0.000 1.033 12 G HN 1.043 nan 8.290 nan 0.000 0.577 13 N N -0.073 118.709 118.700 0.137 0.000 2.735 13 N HA -0.191 4.548 4.740 -0.001 0.000 0.248 13 N C 1.520 177.135 175.510 0.175 0.000 1.083 13 N CA 1.693 54.837 53.050 0.156 0.000 0.703 13 N CB -0.732 37.864 38.487 0.182 0.000 1.005 13 N HN 2.205 nan 8.380 nan 0.000 0.550 14 G N -2.313 106.544 108.800 0.094 0.000 2.225 14 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.254 14 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.254 14 G C -0.117 174.718 174.900 -0.109 0.000 0.988 14 G CA 0.436 45.520 45.100 -0.027 0.000 0.625 14 G HN 0.463 nan 8.290 nan 0.000 0.527 15 Y N 1.171 121.517 120.300 0.078 0.000 2.334 15 Y HA 0.635 5.185 4.550 -0.001 0.000 0.328 15 Y C 0.747 176.692 175.900 0.075 0.000 1.130 15 Y CA 0.029 58.194 58.100 0.109 0.000 1.163 15 Y CB 2.038 40.581 38.460 0.137 0.000 1.207 15 Y HN 0.038 nan 8.280 nan 0.000 0.471 16 T N 2.724 117.391 114.554 0.189 0.000 2.848 16 T HA 0.485 4.835 4.350 -0.001 0.000 0.285 16 T C -1.084 173.579 174.700 -0.061 0.000 0.995 16 T CA -0.673 61.469 62.100 0.069 0.000 0.970 16 T CB 1.222 70.109 68.868 0.033 0.000 0.976 16 T HN 0.269 nan 8.240 nan 0.000 0.441 17 V N 3.265 123.101 119.914 -0.129 0.000 2.398 17 V HA 0.592 4.711 4.120 -0.001 0.000 0.286 17 V C -0.142 175.730 176.094 -0.369 0.000 1.026 17 V CA -0.467 61.606 62.300 -0.379 0.000 0.868 17 V CB 1.655 33.292 31.823 -0.311 0.000 0.982 17 V HN 0.990 nan 8.190 nan 0.000 0.443 18 S N 3.381 118.827 115.700 -0.423 0.000 2.521 18 S HA 0.361 4.830 4.470 -0.001 0.000 0.295 18 S C 0.861 175.294 174.600 -0.278 0.000 1.098 18 S CA -0.665 57.356 58.200 -0.299 0.000 0.999 18 S CB 1.675 64.786 63.200 -0.149 0.000 1.034 18 S HN 0.824 nan 8.310 nan 0.000 0.483 19 N N 2.252 120.828 118.700 -0.207 0.000 2.109 19 N HA -0.088 4.651 4.740 -0.001 0.000 0.188 19 N C 0.450 175.901 175.510 -0.098 0.000 1.034 19 N CA 0.505 53.476 53.050 -0.133 0.000 0.846 19 N CB -0.116 38.298 38.487 -0.122 0.000 1.010 19 N HN 0.865 nan 8.380 nan 0.000 0.425 20 N N 0.198 118.881 118.700 -0.028 0.000 2.727 20 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 20 N C -0.999 174.472 175.510 -0.066 0.000 1.040 20 N CA -0.205 52.916 53.050 0.119 0.000 0.712 20 N CB -1.102 37.503 38.487 0.195 0.000 0.912 20 N HN 0.285 nan 8.380 nan 0.000 0.545 21 L N 1.567 122.558 121.223 -0.388 0.000 2.533 21 L HA 0.116 4.456 4.340 -0.001 0.000 0.239 21 L C 1.982 178.518 176.870 -0.557 0.000 1.376 21 L CA -0.572 53.998 54.840 -0.449 0.000 1.240 21 L CB -0.939 40.949 42.059 -0.285 0.000 1.487 21 L HN 0.402 nan 8.230 nan 0.000 0.419 22 W N 0.305 121.419 121.300 -0.310 0.000 2.425 22 W HA 0.037 4.697 4.660 -0.001 0.000 0.277 22 W C 0.868 177.291 176.519 -0.161 0.000 1.231 22 W CA 0.631 57.914 57.345 -0.104 0.000 1.248 22 W CB -0.422 29.095 29.460 0.096 0.000 1.117 22 W HN 0.431 nan 8.180 nan 0.000 0.568 23 G N 0.266 108.476 108.800 -0.984 0.000 3.609 23 G HA2 0.323 4.283 3.960 -0.001 0.000 0.280 23 G HA3 0.323 4.283 3.960 -0.001 0.000 0.280 23 G C 1.466 175.914 174.900 -0.752 0.000 1.155 23 G CA 0.246 44.791 45.100 -0.925 0.000 0.876 23 G HN 0.262 nan 8.290 nan 0.000 0.535 24 A N 0.738 123.197 122.820 -0.602 0.000 1.986 24 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 24 A C 2.500 179.930 177.584 -0.257 0.000 1.171 24 A CA 2.114 53.861 52.037 -0.485 0.000 0.640 24 A CB -0.303 18.599 19.000 -0.164 0.000 0.811 24 A HN 0.328 nan 8.150 nan 0.000 0.451 25 S N -0.269 115.321 115.700 -0.183 0.000 2.515 25 S HA 0.134 4.604 4.470 -0.001 0.000 0.231 25 S C 1.837 176.378 174.600 -0.098 0.000 0.987 25 S CA 0.715 58.864 58.200 -0.086 0.000 0.936 25 S CB -0.193 62.984 63.200 -0.039 0.000 0.766 25 S HN 0.784 nan 8.310 nan 0.000 0.528 26 A N 0.850 123.558 122.820 -0.187 0.000 2.208 26 A HA 0.566 4.886 4.320 -0.001 0.000 0.209 26 A C 1.139 178.647 177.584 -0.127 0.000 1.161 26 A CA 0.731 52.671 52.037 -0.162 0.000 0.782 26 A CB -0.169 18.686 19.000 -0.241 0.000 0.816 26 A HN 0.531 nan 8.150 nan 0.000 0.477 27 G N -1.831 106.906 108.800 -0.105 0.000 2.677 27 G HA2 0.470 4.429 3.960 -0.001 0.000 0.283 27 G HA3 0.470 4.429 3.960 -0.001 0.000 0.283 27 G C -0.969 174.006 174.900 0.125 0.000 1.221 27 G CA 0.462 45.566 45.100 0.007 0.000 0.851 27 G HN 0.634 nan 8.290 nan 0.000 0.504 28 S N -1.397 114.445 115.700 0.236 0.000 2.541 28 S HA 0.847 5.316 4.470 -0.001 0.000 0.280 28 S C 0.046 174.798 174.600 0.253 0.000 1.112 28 S CA 1.033 59.368 58.200 0.224 0.000 0.925 28 S CB 1.279 64.549 63.200 0.116 0.000 1.067 28 S HN 2.563 nan 8.310 nan 0.000 0.479 29 G N 2.366 111.200 108.800 0.056 0.000 2.291 29 G HA2 0.355 4.315 3.960 -0.001 0.000 0.249 29 G HA3 0.355 4.315 3.960 -0.001 0.000 0.249 29 G C -1.451 173.080 174.900 -0.615 0.000 1.340 29 G CA -0.003 44.883 45.100 -0.355 0.000 1.017 29 G HN 1.793 nan 8.290 nan 0.000 0.470 30 F N -1.361 117.886 119.950 -1.172 0.000 2.713 30 F HA 0.869 5.395 4.527 -0.001 0.000 0.311 30 F C -0.182 175.159 175.800 -0.764 0.000 1.141 30 F CA -0.586 56.944 58.000 -0.784 0.000 0.939 30 F CB 1.448 40.235 39.000 -0.355 0.000 1.325 30 F HN 1.463 nan 8.300 nan 0.000 0.453 31 G N 0.355 109.119 108.800 -0.060 0.000 2.701 31 G HA2 0.595 4.555 3.960 -0.001 0.000 0.300 31 G HA3 0.595 4.555 3.960 -0.001 0.000 0.300 31 G C -2.146 172.928 174.900 0.290 0.000 1.410 31 G CA -0.897 44.280 45.100 0.128 0.000 1.014 31 G HN 0.953 nan 8.290 nan 0.000 0.509 32 c N 0.639 119.437 118.600 0.329 0.000 2.634 32 c HA 0.860 5.430 4.570 -0.001 0.000 0.313 32 c C -0.070 174.159 174.090 0.232 0.000 1.198 32 c CA -0.739 55.737 56.329 0.246 0.000 1.605 32 c CB 1.306 43.958 42.510 0.236 0.000 2.196 32 c HN 0.662 nan 8.230 nan 0.000 0.486 33 V N 1.646 121.673 119.914 0.189 0.000 2.876 33 V HA 0.786 4.906 4.120 -0.001 0.000 0.312 33 V C -0.673 175.555 176.094 0.223 0.000 1.085 33 V CA 0.172 62.596 62.300 0.207 0.000 0.945 33 V CB 2.669 34.566 31.823 0.124 0.000 1.017 33 V HN 1.040 nan 8.190 nan 0.000 0.428 34 T N 5.024 119.629 114.554 0.086 0.000 2.879 34 T HA 0.708 5.058 4.350 -0.001 0.000 0.290 34 T C -0.479 174.231 174.700 0.017 0.000 0.993 34 T CA -0.053 62.007 62.100 -0.066 0.000 0.975 34 T CB 1.494 70.010 68.868 -0.587 0.000 0.981 34 T HN 1.054 nan 8.240 nan 0.000 0.439 35 A N 2.974 125.839 122.820 0.074 0.000 2.260 35 A HA 0.607 4.927 4.320 -0.001 0.000 0.308 35 A C 1.059 178.652 177.584 0.014 0.000 1.254 35 A CA -0.514 51.596 52.037 0.121 0.000 0.874 35 A CB 0.368 19.456 19.000 0.148 0.000 1.153 35 A HN 0.728 nan 8.150 nan 0.000 0.527 36 V N 1.887 121.847 119.914 0.077 0.000 2.446 36 V HA 0.097 4.216 4.120 -0.001 0.000 0.244 36 V C 1.121 177.244 176.094 0.048 0.000 1.039 36 V CA 1.990 64.326 62.300 0.059 0.000 1.045 36 V CB 0.205 32.095 31.823 0.112 0.000 0.681 36 V HN 0.851 nan 8.190 nan 0.000 0.459 37 S N -1.510 114.233 115.700 0.071 0.000 2.548 37 S HA 0.515 4.985 4.470 -0.001 0.000 0.278 37 S C -0.703 173.924 174.600 0.045 0.000 1.150 37 S CA -0.592 57.635 58.200 0.044 0.000 0.907 37 S CB 1.513 64.734 63.200 0.036 0.000 1.108 37 S HN 0.150 nan 8.310 nan 0.000 0.459 38 L N 2.683 123.922 121.223 0.026 0.000 2.959 38 L HA 0.369 4.709 4.340 -0.001 0.000 0.259 38 L C 0.164 177.025 176.870 -0.015 0.000 1.185 38 L CA -0.087 54.754 54.840 0.003 0.000 0.998 38 L CB 0.901 43.004 42.059 0.073 0.000 1.337 38 L HN 0.443 nan 8.230 nan 0.000 0.555 39 S N 0.987 116.683 115.700 -0.008 0.000 2.411 39 S HA 0.508 4.978 4.470 -0.001 0.000 0.294 39 S C 0.831 175.415 174.600 -0.027 0.000 1.115 39 S CA 0.005 58.204 58.200 -0.002 0.000 1.071 39 S CB 1.072 64.278 63.200 0.010 0.000 0.967 39 S HN 0.535 nan 8.310 nan 0.000 0.488 40 G N 2.841 111.620 108.800 -0.035 0.000 2.401 40 G HA2 0.261 4.221 3.960 -0.001 0.000 0.283 40 G HA3 0.261 4.221 3.960 -0.001 0.000 0.283 40 G C 0.499 175.330 174.900 -0.116 0.000 1.117 40 G CA -0.082 44.992 45.100 -0.043 0.000 1.051 40 G HN 1.552 nan 8.290 nan 0.000 0.510 41 G N -1.121 107.515 108.800 -0.273 0.000 2.756 41 G HA2 0.482 4.441 3.960 -0.001 0.000 0.678 41 G HA3 0.482 4.441 3.960 -0.001 0.000 0.678 41 G C 0.200 174.800 174.900 -0.500 0.000 1.349 41 G CA 0.624 45.404 45.100 -0.532 0.000 0.847 41 G HN 2.381 nan 8.290 nan 0.000 0.548 42 A N -0.180 122.410 122.820 -0.383 0.000 2.292 42 A HA 0.855 5.175 4.320 -0.001 0.000 0.319 42 A C 0.428 178.175 177.584 0.271 0.000 1.206 42 A CA 0.753 52.782 52.037 -0.013 0.000 0.835 42 A CB 1.552 20.668 19.000 0.194 0.000 1.164 42 A HN 2.116 nan 8.150 nan 0.000 0.505 43 S N 3.701 119.558 115.700 0.261 0.000 2.478 43 S HA 0.848 5.317 4.470 -0.001 0.000 0.312 43 S C -0.956 173.875 174.600 0.385 0.000 1.094 43 S CA -0.456 57.903 58.200 0.264 0.000 1.081 43 S CB 0.391 63.673 63.200 0.136 0.000 1.007 43 S HN 1.045 nan 8.310 nan 0.000 0.475 44 W N 4.554 125.908 121.300 0.090 0.000 2.937 44 W HA 0.490 5.149 4.660 -0.001 0.000 0.360 44 W C -1.776 174.818 176.519 0.125 0.000 1.215 44 W CA -0.800 56.574 57.345 0.049 0.000 1.183 44 W CB 0.221 29.700 29.460 0.031 0.000 1.458 44 W HN 0.829 nan 8.180 nan 0.000 0.574 45 H N 0.121 119.311 119.070 0.199 0.000 2.996 45 H HA 0.786 5.342 4.556 -0.001 0.000 0.368 45 H C -1.718 173.718 175.328 0.180 0.000 1.185 45 H CA -0.889 55.137 56.048 -0.035 0.000 1.160 45 H CB 1.651 31.384 29.762 -0.049 0.000 1.820 45 H HN 0.735 nan 8.280 nan 0.000 0.547 46 A N 2.471 125.442 122.820 0.252 0.000 2.342 46 A HA 0.511 4.831 4.320 -0.001 0.000 0.323 46 A C -1.280 176.499 177.584 0.326 0.000 1.125 46 A CA -0.758 51.488 52.037 0.348 0.000 0.785 46 A CB 0.961 20.178 19.000 0.362 0.000 1.221 46 A HN 0.769 nan 8.150 nan 0.000 0.463 47 D N 2.522 123.132 120.400 0.350 0.000 2.629 47 D HA 0.676 5.316 4.640 -0.001 0.000 0.250 47 D C -0.611 175.838 176.300 0.248 0.000 1.126 47 D CA 0.073 54.202 54.000 0.215 0.000 0.852 47 D CB 1.212 42.146 40.800 0.222 0.000 1.335 47 D HN 0.669 nan 8.370 nan 0.000 0.518 48 W N 1.176 122.390 121.300 -0.143 0.000 3.074 48 W HA 0.605 5.264 4.660 -0.001 0.000 0.332 48 W C -1.848 174.172 176.519 -0.832 0.000 1.253 48 W CA -0.980 55.975 57.345 -0.651 0.000 1.180 48 W CB 1.379 30.634 29.460 -0.343 0.000 1.445 48 W HN 0.295 nan 8.180 nan 0.000 0.573 49 Q N 1.213 120.341 119.800 -1.119 0.000 2.263 49 Q HA 0.390 4.730 4.340 -0.001 0.000 0.262 49 Q C -2.325 173.281 176.000 -0.656 0.000 0.984 49 Q CA -0.138 55.254 55.803 -0.685 0.000 0.813 49 Q CB 2.375 30.756 28.738 -0.596 0.000 1.299 49 Q HN 0.536 nan 8.270 nan 0.000 0.428 50 W N 1.695 123.060 121.300 0.107 0.000 2.936 50 W HA 0.673 5.333 4.660 -0.001 0.000 0.338 50 W C -0.430 176.115 176.519 0.042 0.000 1.121 50 W CA -0.614 56.749 57.345 0.031 0.000 1.209 50 W CB 2.421 31.868 29.460 -0.021 0.000 1.420 50 W HN 0.653 nan 8.180 nan 0.000 0.516 51 S N 1.485 117.363 115.700 0.297 0.000 2.607 51 S HA 0.922 5.392 4.470 -0.001 0.000 0.273 51 S C -0.274 174.408 174.600 0.136 0.000 1.148 51 S CA -0.375 57.928 58.200 0.172 0.000 0.833 51 S CB 1.466 64.731 63.200 0.109 0.000 1.130 51 S HN 1.639 nan 8.310 nan 0.000 0.470 52 G N -0.319 108.534 108.800 0.088 0.000 2.758 52 G HA2 0.389 4.348 3.960 -0.001 0.000 0.686 52 G HA3 0.389 4.348 3.960 -0.001 0.000 0.686 52 G C 0.682 175.599 174.900 0.029 0.000 1.389 52 G CA 0.076 45.209 45.100 0.054 0.000 0.845 52 G HN 2.569 nan 8.290 nan 0.000 0.572 53 G N -0.185 108.622 108.800 0.011 0.000 2.372 53 G HA2 0.024 3.984 3.960 -0.001 0.000 0.290 53 G HA3 0.024 3.984 3.960 -0.001 0.000 0.290 53 G C 1.020 175.936 174.900 0.027 0.000 0.965 53 G CA 1.349 46.446 45.100 -0.006 0.000 1.263 53 G HN 1.915 nan 8.290 nan 0.000 0.498 54 Q N 0.207 120.038 119.800 0.051 0.000 2.182 54 Q HA -0.185 4.155 4.340 -0.001 0.000 0.213 54 Q C 1.908 177.994 176.000 0.142 0.000 1.000 54 Q CA 2.484 58.334 55.803 0.078 0.000 0.889 54 Q CB -0.087 28.679 28.738 0.047 0.000 0.932 54 Q HN 0.637 nan 8.270 nan 0.000 0.415 55 N N 0.042 118.826 118.700 0.140 0.000 2.234 55 N HA 0.142 4.881 4.740 -0.001 0.000 0.227 55 N C -1.092 174.589 175.510 0.285 0.000 1.151 55 N CA 0.002 53.189 53.050 0.229 0.000 0.865 55 N CB 0.309 38.865 38.487 0.115 0.000 1.066 55 N HN 0.233 nan 8.380 nan 0.000 0.515 56 N N -0.369 118.406 118.700 0.126 0.000 2.408 56 N HA 0.260 5.000 4.740 -0.001 0.000 0.280 56 N C -0.544 174.688 175.510 -0.463 0.000 1.002 56 N CA -0.428 52.560 53.050 -0.103 0.000 0.907 56 N CB 2.302 40.704 38.487 -0.141 0.000 1.161 56 N HN -0.221 nan 8.380 nan 0.000 0.488 57 V N 3.326 122.798 119.914 -0.735 0.000 2.585 57 V HA -0.021 4.099 4.120 -0.001 0.000 0.296 57 V C 1.192 176.546 176.094 -1.233 0.000 1.035 57 V CA 0.352 61.950 62.300 -1.170 0.000 1.084 57 V CB 0.864 32.215 31.823 -0.786 0.000 0.953 57 V HN 0.703 nan 8.190 nan 0.000 0.483 58 K N 2.583 122.190 120.400 -1.322 0.000 2.284 58 K HA 0.175 4.495 4.320 -0.001 0.000 0.198 58 K C 0.584 176.251 176.600 -1.555 0.000 1.048 58 K CA 0.636 55.972 56.287 -1.585 0.000 0.987 58 K CB 0.365 31.474 32.500 -2.318 0.000 0.800 58 K HN 0.842 nan 8.250 nan 0.000 0.486 59 S N -0.966 113.981 115.700 -1.255 0.000 2.587 59 S HA 0.402 4.871 4.470 -0.001 0.000 0.269 59 S C -1.728 172.659 174.600 -0.354 0.000 1.154 59 S CA -0.966 56.749 58.200 -0.809 0.000 0.824 59 S CB 1.076 63.997 63.200 -0.465 0.000 1.118 59 S HN 0.127 nan 8.310 nan 0.000 0.462 60 Y N 1.453 121.657 120.300 -0.159 0.000 2.592 60 Y HA 0.427 4.976 4.550 -0.001 0.000 0.354 60 Y C -0.537 175.338 175.900 -0.043 0.000 1.063 60 Y CA -0.374 57.701 58.100 -0.042 0.000 1.205 60 Y CB 0.650 39.195 38.460 0.141 0.000 1.106 60 Y HN 0.810 nan 8.280 nan 0.000 0.649 61 Q N 4.696 124.325 119.800 -0.285 0.000 2.313 61 Q HA 0.292 4.631 4.340 -0.001 0.000 0.266 61 Q C -0.406 175.280 176.000 -0.523 0.000 0.989 61 Q CA 0.281 55.920 55.803 -0.273 0.000 0.890 61 Q CB 0.668 29.401 28.738 -0.008 0.000 1.200 61 Q HN 0.749 nan 8.270 nan 0.000 0.396 62 N N -0.553 117.690 118.700 -0.762 0.000 2.859 62 N HA 0.243 4.982 4.740 -0.001 0.000 0.250 62 N C -1.593 173.309 175.510 -1.012 0.000 1.341 62 N CA -0.733 51.778 53.050 -0.899 0.000 0.881 62 N CB 1.403 39.307 38.487 -0.972 0.000 1.516 62 N HN 0.469 nan 8.380 nan 0.000 0.503 63 S N -0.540 114.632 115.700 -0.881 0.000 2.509 63 S HA 0.627 5.096 4.470 -0.001 0.000 0.297 63 S C -0.305 174.046 174.600 -0.416 0.000 1.118 63 S CA -0.555 57.273 58.200 -0.619 0.000 1.074 63 S CB 1.791 64.760 63.200 -0.385 0.000 1.038 63 S HN 0.815 nan 8.310 nan 0.000 0.498 64 Q N 1.329 121.136 119.800 0.012 0.000 2.626 64 Q HA 0.750 5.089 4.340 -0.001 0.000 0.300 64 Q C -1.138 175.046 176.000 0.307 0.000 0.988 64 Q CA -1.288 54.649 55.803 0.223 0.000 0.761 64 Q CB 1.372 30.191 28.738 0.134 0.000 1.494 64 Q HN 0.862 nan 8.270 nan 0.000 0.439 65 I N -1.902 118.793 120.570 0.208 0.000 2.797 65 I HA 0.884 5.054 4.170 -0.001 0.000 0.307 65 I C -0.356 175.770 176.117 0.015 0.000 1.033 65 I CA -1.324 59.938 61.300 -0.063 0.000 1.071 65 I CB 1.944 39.789 38.000 -0.258 0.000 1.255 65 I HN 0.788 nan 8.210 nan 0.000 0.445 66 A N 4.999 127.797 122.820 -0.038 0.000 2.351 66 A HA 0.686 5.006 4.320 -0.001 0.000 0.257 66 A C -0.106 177.499 177.584 0.035 0.000 1.087 66 A CA -0.302 51.744 52.037 0.014 0.000 0.798 66 A CB 0.145 19.145 19.000 -0.001 0.000 1.033 66 A HN 0.747 nan 8.150 nan 0.000 0.488 67 I N 2.918 123.524 120.570 0.060 0.000 2.926 67 I HA 0.176 4.346 4.170 -0.001 0.000 0.295 67 I C -1.874 174.274 176.117 0.051 0.000 1.463 67 I CA -1.130 60.214 61.300 0.073 0.000 0.892 67 I CB 1.386 39.456 38.000 0.116 0.000 1.874 67 I HN 0.471 nan 8.210 nan 0.000 0.620 68 P HA -0.195 nan 4.420 nan 0.000 0.217 68 P C 0.097 177.410 177.300 0.022 0.000 1.162 68 P CA 1.506 64.619 63.100 0.022 0.000 0.901 68 P CB 0.066 31.777 31.700 0.018 0.000 0.793 69 Q N -0.190 119.629 119.800 0.032 0.000 2.372 69 Q HA 0.395 4.735 4.340 -0.001 0.000 0.259 69 Q C -0.727 175.308 176.000 0.057 0.000 0.993 69 Q CA -0.861 54.963 55.803 0.034 0.000 0.854 69 Q CB 1.435 30.194 28.738 0.035 0.000 1.231 69 Q HN -0.120 nan 8.270 nan 0.000 0.462 70 K N 2.720 123.151 120.400 0.052 0.000 2.322 70 K HA 0.344 4.664 4.320 -0.001 0.000 0.283 70 K C -0.366 176.360 176.600 0.210 0.000 1.042 70 K CA 0.066 56.415 56.287 0.104 0.000 0.958 70 K CB 0.954 33.479 32.500 0.042 0.000 0.984 70 K HN 0.521 nan 8.250 nan 0.000 0.473 71 R N 0.423 121.070 120.500 0.244 0.000 2.837 71 R HA 0.372 4.711 4.340 -0.001 0.000 0.271 71 R C -0.539 175.792 176.300 0.051 0.000 0.993 71 R CA -0.973 55.248 56.100 0.201 0.000 0.931 71 R CB 1.712 32.058 30.300 0.077 0.000 1.206 71 R HN 0.780 nan 8.270 nan 0.000 0.474 72 T N -1.700 112.732 114.554 -0.203 0.000 2.900 72 T HA 0.057 4.407 4.350 -0.001 0.000 0.307 72 T C 1.458 175.999 174.700 -0.265 0.000 1.065 72 T CA -0.744 61.098 62.100 -0.430 0.000 1.105 72 T CB 0.874 69.439 68.868 -0.505 0.000 0.979 72 T HN 0.234 nan 8.240 nan 0.000 0.544 73 V N 1.993 121.714 119.914 -0.321 0.000 2.407 73 V HA -0.153 3.967 4.120 -0.001 0.000 0.248 73 V C 2.728 178.702 176.094 -0.200 0.000 1.055 73 V CA 1.791 63.892 62.300 -0.331 0.000 1.049 73 V CB -0.973 30.561 31.823 -0.482 0.000 0.662 73 V HN 0.821 nan 8.190 nan 0.000 0.455 74 N N 0.336 118.927 118.700 -0.182 0.000 2.270 74 N HA -0.112 4.627 4.740 -0.001 0.000 0.181 74 N C 2.180 177.635 175.510 -0.091 0.000 1.016 74 N CA 1.610 54.590 53.050 -0.118 0.000 0.870 74 N CB -0.203 38.213 38.487 -0.118 0.000 0.979 74 N HN 0.624 nan 8.380 nan 0.000 0.431 75 S N 0.047 115.684 115.700 -0.105 0.000 2.402 75 S HA 0.013 4.483 4.470 -0.001 0.000 0.229 75 S C 0.916 175.489 174.600 -0.045 0.000 1.021 75 S CA 0.084 58.244 58.200 -0.067 0.000 0.974 75 S CB -0.286 62.876 63.200 -0.063 0.000 0.800 75 S HN 0.169 nan 8.310 nan 0.000 0.484 76 I N 3.139 123.676 120.570 -0.055 0.000 2.533 76 I HA 0.059 4.228 4.170 -0.001 0.000 0.284 76 I C 1.578 177.688 176.117 -0.012 0.000 1.109 76 I CA -0.002 61.282 61.300 -0.026 0.000 1.412 76 I CB 1.317 39.296 38.000 -0.036 0.000 1.396 76 I HN 0.403 nan 8.210 nan 0.000 0.543 77 S N 3.185 118.888 115.700 0.005 0.000 2.421 77 S HA 0.081 4.550 4.470 -0.001 0.000 0.224 77 S C 0.589 175.203 174.600 0.022 0.000 1.035 77 S CA 0.321 58.526 58.200 0.009 0.000 0.953 77 S CB 0.055 63.260 63.200 0.009 0.000 0.810 77 S HN 0.727 nan 8.310 nan 0.000 0.497 78 S N -0.082 115.640 115.700 0.037 0.000 2.537 78 S HA 0.664 5.133 4.470 -0.001 0.000 0.271 78 S C -1.066 173.584 174.600 0.084 0.000 1.148 78 S CA -0.984 57.247 58.200 0.053 0.000 0.868 78 S CB 1.193 64.418 63.200 0.041 0.000 1.115 78 S HN 0.224 nan 8.310 nan 0.000 0.461 79 M N 2.250 121.917 119.600 0.111 0.000 2.693 79 M HA 0.333 4.813 4.480 -0.001 0.000 0.224 79 M C -2.784 173.646 176.300 0.217 0.000 1.149 79 M CA -1.598 53.818 55.300 0.194 0.000 0.622 79 M CB 1.487 34.169 32.600 0.136 0.000 1.443 79 M HN 0.446 nan 8.290 nan 0.000 0.431 80 P HA 0.148 nan 4.420 nan 0.000 0.271 80 P C -0.260 177.088 177.300 0.079 0.000 1.218 80 P CA 0.318 63.467 63.100 0.081 0.000 0.780 80 P CB 1.340 33.057 31.700 0.028 0.000 0.901 81 T N 0.203 114.781 114.554 0.039 0.000 2.942 81 T HA 0.555 4.904 4.350 -0.001 0.000 0.327 81 T C -1.256 173.436 174.700 -0.013 0.000 1.360 81 T CA -0.388 61.711 62.100 -0.001 0.000 1.055 81 T CB 1.100 70.103 68.868 0.225 0.000 1.261 81 T HN 0.572 nan 8.240 nan 0.000 0.485 82 T N 0.686 115.205 114.554 -0.058 0.000 2.907 82 T HA 0.902 5.252 4.350 -0.001 0.000 0.292 82 T C -0.675 174.103 174.700 0.131 0.000 1.043 82 T CA -0.745 61.373 62.100 0.031 0.000 1.003 82 T CB 1.738 70.599 68.868 -0.011 0.000 1.084 82 T HN 1.113 nan 8.240 nan 0.000 0.483 83 A N 1.182 124.171 122.820 0.282 0.000 2.455 83 A HA 0.810 5.129 4.320 -0.001 0.000 0.300 83 A C -0.478 177.311 177.584 0.341 0.000 1.040 83 A CA -0.819 51.401 52.037 0.304 0.000 0.697 83 A CB 1.851 20.993 19.000 0.236 0.000 1.265 83 A HN 1.080 nan 8.150 nan 0.000 0.407 84 S N 3.407 119.286 115.700 0.298 0.000 2.647 84 S HA 0.845 5.314 4.470 -0.001 0.000 0.300 84 S C -1.077 173.694 174.600 0.285 0.000 1.129 84 S CA -0.418 57.905 58.200 0.205 0.000 1.029 84 S CB 0.496 63.758 63.200 0.104 0.000 1.007 84 S HN 1.331 nan 8.310 nan 0.000 0.484 85 W N 2.378 123.735 121.300 0.096 0.000 3.025 85 W HA 0.742 5.402 4.660 -0.001 0.000 0.343 85 W C -1.439 175.101 176.519 0.036 0.000 1.246 85 W CA -0.888 56.478 57.345 0.036 0.000 1.178 85 W CB 0.602 30.109 29.460 0.078 0.000 1.463 85 W HN 0.792 nan 8.180 nan 0.000 0.578 86 S N 0.366 116.243 115.700 0.295 0.000 2.579 86 S HA 0.724 5.194 4.470 -0.001 0.000 0.272 86 S C -2.321 172.453 174.600 0.290 0.000 1.141 86 S CA -0.584 57.713 58.200 0.162 0.000 0.843 86 S CB 2.922 66.130 63.200 0.013 0.000 1.122 86 S HN 0.516 nan 8.310 nan 0.000 0.468 87 Y N 1.366 121.810 120.300 0.239 0.000 2.406 87 Y HA 0.695 5.244 4.550 -0.001 0.000 0.340 87 Y C -0.089 175.788 175.900 -0.039 0.000 0.975 87 Y CA -0.297 57.834 58.100 0.051 0.000 1.056 87 Y CB 2.339 40.685 38.460 -0.190 0.000 1.210 87 Y HN 1.137 nan 8.280 nan 0.000 0.448 88 S N 1.860 117.680 115.700 0.200 0.000 2.667 88 S HA 1.019 5.488 4.470 -0.001 0.000 0.292 88 S C -0.113 174.490 174.600 0.005 0.000 1.126 88 S CA -0.257 57.985 58.200 0.071 0.000 0.881 88 S CB 2.296 65.500 63.200 0.007 0.000 1.132 88 S HN 1.418 nan 8.310 nan 0.000 0.492 89 G N 0.413 109.176 108.800 -0.062 0.000 2.247 89 G HA2 0.408 4.367 3.960 -0.001 0.000 0.229 89 G HA3 0.408 4.367 3.960 -0.001 0.000 0.229 89 G C -0.823 174.008 174.900 -0.115 0.000 1.345 89 G CA -0.048 44.968 45.100 -0.141 0.000 1.100 89 G HN 2.110 nan 8.290 nan 0.000 0.473 90 S N -0.706 114.903 115.700 -0.151 0.000 2.541 90 S HA 0.580 5.050 4.470 -0.001 0.000 0.271 90 S C -0.029 174.524 174.600 -0.080 0.000 1.133 90 S CA 0.367 58.515 58.200 -0.088 0.000 0.876 90 S CB 1.887 65.046 63.200 -0.069 0.000 1.105 90 S HN 1.737 nan 8.310 nan 0.000 0.470 91 N N 0.735 119.419 118.700 -0.026 0.000 2.716 91 N HA -0.141 4.599 4.740 -0.001 0.000 0.250 91 N C -0.589 174.937 175.510 0.026 0.000 1.033 91 N CA 0.900 53.954 53.050 0.007 0.000 0.727 91 N CB -1.319 37.175 38.487 0.011 0.000 0.950 91 N HN 0.807 nan 8.380 nan 0.000 0.541 92 I N 0.918 121.491 120.570 0.004 0.000 2.578 92 I HA -0.034 4.136 4.170 -0.001 0.000 0.286 92 I C 0.933 177.116 176.117 0.110 0.000 1.126 92 I CA 0.534 61.841 61.300 0.011 0.000 1.380 92 I CB 0.253 38.105 38.000 -0.246 0.000 1.408 92 I HN -0.148 nan 8.210 nan 0.000 0.532 93 R N 6.228 126.839 120.500 0.184 0.000 2.335 93 R HA 0.755 5.095 4.340 -0.001 0.000 0.302 93 R C -0.803 175.602 176.300 0.175 0.000 1.147 93 R CA -0.376 55.790 56.100 0.109 0.000 1.111 93 R CB 1.500 31.832 30.300 0.053 0.000 1.122 93 R HN 0.764 nan 8.270 nan 0.000 0.557 94 A N 2.347 125.239 122.820 0.119 0.000 2.601 94 A HA 0.487 4.806 4.320 -0.001 0.000 0.291 94 A C -1.539 176.075 177.584 0.051 0.000 1.075 94 A CA -1.040 51.052 52.037 0.092 0.000 0.671 94 A CB 1.494 20.494 19.000 0.001 0.000 1.277 94 A HN 0.667 nan 8.150 nan 0.000 0.417 95 N N -1.006 117.650 118.700 -0.073 0.000 2.653 95 N HA 0.728 5.468 4.740 -0.001 0.000 0.294 95 N C -1.425 173.958 175.510 -0.212 0.000 1.305 95 N CA -0.782 52.146 53.050 -0.204 0.000 0.827 95 N CB 1.506 39.488 38.487 -0.842 0.000 1.415 95 N HN 0.569 nan 8.380 nan 0.000 0.546 96 V N -0.929 118.789 119.914 -0.326 0.000 2.482 96 V HA 0.873 4.993 4.120 -0.001 0.000 0.295 96 V C -0.791 174.985 176.094 -0.531 0.000 1.026 96 V CA -0.537 61.407 62.300 -0.594 0.000 0.856 96 V CB 0.378 31.588 31.823 -1.021 0.000 1.001 96 V HN 1.121 nan 8.190 nan 0.000 0.424 97 A N 4.037 126.475 122.820 -0.637 0.000 2.574 97 A HA 0.838 5.158 4.320 -0.001 0.000 0.297 97 A C -1.664 175.778 177.584 -0.236 0.000 1.062 97 A CA -0.553 51.275 52.037 -0.349 0.000 0.686 97 A CB 1.196 19.872 19.000 -0.539 0.000 1.285 97 A HN 0.602 nan 8.150 nan 0.000 0.403 98 Y N 0.747 121.100 120.300 0.089 0.000 2.304 98 Y HA 0.483 5.032 4.550 -0.001 0.000 0.327 98 Y C 0.268 176.193 175.900 0.042 0.000 1.209 98 Y CA 0.728 58.963 58.100 0.225 0.000 1.299 98 Y CB 1.119 39.745 38.460 0.277 0.000 1.249 98 Y HN 0.673 nan 8.280 nan 0.000 0.519 99 D N 2.297 122.821 120.400 0.208 0.000 2.788 99 D HA 0.523 5.162 4.640 -0.001 0.000 0.247 99 D C -1.810 174.453 176.300 -0.061 0.000 1.236 99 D CA -0.396 53.557 54.000 -0.079 0.000 0.898 99 D CB 1.127 41.770 40.800 -0.262 0.000 1.401 99 D HN 0.344 nan 8.370 nan 0.000 0.549 100 L N 3.177 124.260 121.223 -0.234 0.000 2.408 100 L HA 0.603 4.942 4.340 -0.001 0.000 0.268 100 L C -0.953 175.754 176.870 -0.272 0.000 0.986 100 L CA -0.656 54.113 54.840 -0.119 0.000 0.820 100 L CB 1.694 43.758 42.059 0.007 0.000 1.303 100 L HN 0.250 nan 8.230 nan 0.000 0.411 101 F N 0.229 120.275 119.950 0.160 0.000 2.508 101 F HA 0.781 5.308 4.527 -0.000 0.000 0.325 101 F C 0.481 176.367 175.800 0.144 0.000 1.090 101 F CA -0.602 57.471 58.000 0.121 0.000 0.945 101 F CB 2.407 41.424 39.000 0.029 0.000 1.156 101 F HN 0.443 nan 8.300 nan 0.000 0.463 102 T N 0.036 114.808 114.554 0.362 0.000 2.906 102 T HA 0.961 5.311 4.350 -0.001 0.000 0.295 102 T C -0.943 173.886 174.700 0.214 0.000 1.061 102 T CA -0.745 61.522 62.100 0.279 0.000 1.000 102 T CB 1.965 71.026 68.868 0.322 0.000 1.103 102 T HN 1.012 nan 8.240 nan 0.000 0.486 103 A N 0.613 123.529 122.820 0.160 0.000 2.609 103 A HA 0.887 5.206 4.320 -0.001 0.000 0.291 103 A C 0.990 178.710 177.584 0.228 0.000 1.096 103 A CA -0.439 51.674 52.037 0.127 0.000 0.684 103 A CB 0.654 19.599 19.000 -0.091 0.000 1.282 103 A HN 1.555 nan 8.150 nan 0.000 0.412 104 A N 0.353 123.293 122.820 0.199 0.000 2.015 104 A HA 0.034 4.353 4.320 -0.001 0.000 0.219 104 A C 0.932 178.683 177.584 0.278 0.000 1.163 104 A CA 1.618 53.788 52.037 0.222 0.000 0.646 104 A CB -0.419 18.662 19.000 0.136 0.000 0.806 104 A HN 0.770 nan 8.150 nan 0.000 0.448 105 N N 0.344 119.156 118.700 0.186 0.000 2.437 105 N HA 0.212 4.951 4.740 -0.001 0.000 0.243 105 N C -2.004 173.482 175.510 -0.039 0.000 1.041 105 N CA -2.403 50.690 53.050 0.072 0.000 0.940 105 N CB 1.351 39.893 38.487 0.091 0.000 1.133 105 N HN 0.032 nan 8.380 nan 0.000 0.506 106 P HA -0.045 nan 4.420 nan 0.000 0.226 106 P C 0.069 177.224 177.300 -0.242 0.000 1.153 106 P CA 0.901 63.649 63.100 -0.587 0.000 0.777 106 P CB 0.468 31.451 31.700 -1.196 0.000 0.794 107 N N -1.567 117.036 118.700 -0.162 0.000 2.353 107 N HA -0.052 4.688 4.740 -0.001 0.000 0.185 107 N C 0.961 176.421 175.510 -0.084 0.000 1.098 107 N CA 0.128 53.110 53.050 -0.113 0.000 0.872 107 N CB -0.830 37.592 38.487 -0.110 0.000 0.970 107 N HN 0.304 nan 8.380 nan 0.000 0.467 108 H N 2.382 121.374 119.070 -0.131 0.000 3.119 108 H HA -0.064 4.492 4.556 -0.001 0.000 0.334 108 H C 0.348 175.548 175.328 -0.214 0.000 1.042 108 H CA 0.212 56.176 56.048 -0.141 0.000 1.354 108 H CB 0.934 30.639 29.762 -0.095 0.000 1.285 108 H HN -0.117 nan 8.280 nan 0.000 0.601 109 V N 3.016 122.742 119.914 -0.314 0.000 2.673 109 V HA -0.002 4.118 4.120 -0.001 0.000 0.303 109 V C 1.540 177.414 176.094 -0.368 0.000 1.046 109 V CA 0.316 62.333 62.300 -0.472 0.000 1.126 109 V CB 0.288 31.518 31.823 -0.988 0.000 0.934 109 V HN 0.910 nan 8.190 nan 0.000 0.487 110 T N 0.949 115.266 114.554 -0.394 0.000 3.160 110 T HA -0.041 4.308 4.350 -0.001 0.000 0.257 110 T C 0.939 175.514 174.700 -0.209 0.000 1.147 110 T CA 1.251 63.240 62.100 -0.184 0.000 1.064 110 T CB -0.713 68.134 68.868 -0.035 0.000 0.949 110 T HN 1.071 nan 8.240 nan 0.000 0.526 111 Y N 1.603 121.793 120.300 -0.183 0.000 2.493 111 Y HA 0.626 5.175 4.550 -0.001 0.000 0.275 111 Y C 0.453 175.811 175.900 -0.904 0.000 1.183 111 Y CA -1.453 56.432 58.100 -0.358 0.000 1.258 111 Y CB -0.713 37.605 38.460 -0.237 0.000 1.108 111 Y HN 0.427 nan 8.280 nan 0.000 0.521 112 S N -1.750 113.369 115.700 -0.968 0.000 2.655 112 S HA 0.901 5.371 4.470 -0.001 0.000 0.266 112 S C -0.388 173.811 174.600 -0.667 0.000 1.149 112 S CA -0.358 57.206 58.200 -1.059 0.000 0.818 112 S CB 1.488 64.538 63.200 -0.250 0.000 1.130 112 S HN 0.935 nan 8.310 nan 0.000 0.476 113 G N -0.264 108.314 108.800 -0.370 0.000 2.430 113 G HA2 0.489 4.448 3.960 -0.001 0.000 0.300 113 G HA3 0.489 4.448 3.960 -0.001 0.000 0.300 113 G C -0.912 173.910 174.900 -0.130 0.000 1.330 113 G CA -0.310 44.534 45.100 -0.426 0.000 0.813 113 G HN 0.513 nan 8.290 nan 0.000 0.487 114 D N -0.966 119.389 120.400 -0.075 0.000 2.117 114 D HA 0.061 4.701 4.640 -0.001 0.000 0.197 114 D C -0.015 176.176 176.300 -0.181 0.000 0.987 114 D CA 1.673 55.626 54.000 -0.078 0.000 0.829 114 D CB -0.015 40.805 40.800 0.033 0.000 0.961 114 D HN 0.280 nan 8.370 nan 0.000 0.460 115 Y N -0.680 119.714 120.300 0.156 0.000 2.536 115 Y HA 0.387 4.937 4.550 -0.001 0.000 0.347 115 Y C 0.012 176.046 175.900 0.224 0.000 1.000 115 Y CA -1.026 57.204 58.100 0.215 0.000 1.051 115 Y CB 1.990 40.694 38.460 0.406 0.000 1.259 115 Y HN -0.343 nan 8.280 nan 0.000 0.468 116 E N 2.233 122.616 120.200 0.305 0.000 2.248 116 E HA 0.540 4.890 4.350 -0.001 0.000 0.267 116 E C -2.125 174.509 176.600 0.056 0.000 0.877 116 E CA -1.005 55.441 56.400 0.076 0.000 0.759 116 E CB 1.838 31.534 29.700 -0.007 0.000 1.182 116 E HN 0.559 nan 8.360 nan 0.000 0.418 117 L N 5.272 126.450 121.223 -0.075 0.000 2.325 117 L HA 0.520 4.860 4.340 -0.001 0.000 0.281 117 L C -1.374 175.417 176.870 -0.132 0.000 1.004 117 L CA -0.210 54.567 54.840 -0.105 0.000 0.823 117 L CB 1.213 43.046 42.059 -0.376 0.000 1.236 117 L HN 0.666 nan 8.230 nan 0.000 0.415 118 M N 6.058 125.656 119.600 -0.002 0.000 2.528 118 M HA 0.547 5.026 4.480 -0.001 0.000 0.321 118 M C -1.067 175.284 176.300 0.085 0.000 1.153 118 M CA -0.516 54.838 55.300 0.089 0.000 0.951 118 M CB 2.362 35.148 32.600 0.311 0.000 1.705 118 M HN 0.425 nan 8.290 nan 0.000 0.451 119 I N 1.663 122.293 120.570 0.101 0.000 2.448 119 I HA 0.265 4.434 4.170 -0.001 0.000 0.281 119 I C -1.570 174.788 176.117 0.401 0.000 1.027 119 I CA -0.401 60.883 61.300 -0.026 0.000 1.111 119 I CB 1.119 38.755 38.000 -0.605 0.000 1.236 119 I HN 0.607 nan 8.210 nan 0.000 0.452 120 W N 6.999 128.391 121.300 0.153 0.000 2.357 120 W HA 0.383 5.042 4.660 -0.001 0.000 0.317 120 W C 0.848 177.573 176.519 0.343 0.000 1.101 120 W CA -0.811 56.653 57.345 0.199 0.000 1.380 120 W CB 0.323 29.877 29.460 0.157 0.000 1.266 120 W HN 0.484 nan 8.180 nan 0.000 0.419 121 L N 2.677 124.204 121.223 0.505 0.000 2.240 121 L HA 0.189 4.528 4.340 -0.001 0.000 0.211 121 L C 1.364 178.588 176.870 0.591 0.000 1.106 121 L CA 0.654 55.825 54.840 0.553 0.000 0.793 121 L CB -0.546 41.905 42.059 0.654 0.000 0.927 121 L HN 0.422 nan 8.230 nan 0.000 0.446 122 G N -0.022 109.028 108.800 0.418 0.000 2.574 122 G HA2 0.560 4.520 3.960 -0.001 0.000 0.299 122 G HA3 0.560 4.520 3.960 -0.001 0.000 0.299 122 G C -1.362 173.741 174.900 0.338 0.000 1.298 122 G CA -0.315 45.057 45.100 0.453 0.000 0.952 122 G HN -0.098 nan 8.290 nan 0.000 0.477 123 K N 0.941 121.495 120.400 0.257 0.000 2.690 123 K HA 0.327 4.647 4.320 -0.001 0.000 0.264 123 K C -1.989 174.611 176.600 -0.001 0.000 1.040 123 K CA -0.628 55.804 56.287 0.242 0.000 0.946 123 K CB 1.272 33.985 32.500 0.354 0.000 1.268 123 K HN 0.459 nan 8.250 nan 0.000 0.473 124 Y N 2.072 122.397 120.300 0.043 0.000 2.331 124 Y HA 0.547 5.096 4.550 -0.001 0.000 0.338 124 Y C 0.937 176.820 175.900 -0.029 0.000 0.992 124 Y CA 0.760 58.854 58.100 -0.010 0.000 1.121 124 Y CB 2.037 40.429 38.460 -0.114 0.000 1.184 124 Y HN 0.915 nan 8.280 nan 0.000 0.469 125 G N 2.771 111.609 108.800 0.063 0.000 2.681 125 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 125 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 125 G C -0.289 174.596 174.900 -0.025 0.000 1.353 125 G CA -0.202 44.908 45.100 0.017 0.000 0.872 125 G HN 0.795 nan 8.290 nan 0.000 0.557 126 D N 0.008 120.375 120.400 -0.056 0.000 2.413 126 D HA 0.231 4.870 4.640 -0.001 0.000 0.237 126 D C 1.414 177.639 176.300 -0.126 0.000 1.171 126 D CA 0.229 54.188 54.000 -0.067 0.000 0.839 126 D CB -0.753 40.017 40.800 -0.050 0.000 0.950 126 D HN 1.059 nan 8.370 nan 0.000 0.499 127 I N -2.675 117.782 120.570 -0.189 0.000 2.779 127 I HA 0.560 4.730 4.170 -0.001 0.000 0.285 127 I C 0.474 176.502 176.117 -0.149 0.000 1.134 127 I CA -0.828 60.263 61.300 -0.348 0.000 1.398 127 I CB 1.152 38.773 38.000 -0.632 0.000 1.404 127 I HN -0.059 nan 8.210 nan 0.000 0.587 128 G N 4.536 113.254 108.800 -0.136 0.000 2.422 128 G HA2 0.625 4.585 3.960 -0.001 0.000 0.317 128 G HA3 0.625 4.585 3.960 -0.001 0.000 0.317 128 G C -2.613 172.218 174.900 -0.115 0.000 1.210 128 G CA -1.327 43.700 45.100 -0.121 0.000 0.930 128 G HN 0.525 nan 8.290 nan 0.000 0.468 129 P HA 0.124 nan 4.420 nan 0.000 0.270 129 P C 0.356 177.474 177.300 -0.303 0.000 1.223 129 P CA -0.574 62.139 63.100 -0.645 0.000 0.785 129 P CB 0.810 31.528 31.700 -1.637 0.000 0.923 130 I N 1.137 121.637 120.570 -0.117 0.000 2.683 130 I HA 0.170 4.339 4.170 -0.001 0.000 0.286 130 I C 1.544 177.625 176.117 -0.060 0.000 1.175 130 I CA 1.272 62.541 61.300 -0.050 0.000 1.429 130 I CB -1.135 36.850 38.000 -0.026 0.000 1.371 130 I HN 0.767 nan 8.210 nan 0.000 0.569 131 G N 5.755 114.540 108.800 -0.025 0.000 2.542 131 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.235 131 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.235 131 G C -0.265 174.706 174.900 0.119 0.000 1.286 131 G CA -0.019 45.080 45.100 -0.001 0.000 0.904 131 G HN 1.037 nan 8.290 nan 0.000 0.577 132 S N -1.369 114.406 115.700 0.125 0.000 2.600 132 S HA 0.755 5.225 4.470 -0.001 0.000 0.300 132 S C 0.084 174.659 174.600 -0.042 0.000 1.087 132 S CA 0.676 58.946 58.200 0.117 0.000 0.965 132 S CB 1.893 65.123 63.200 0.051 0.000 1.089 132 S HN 2.166 nan 8.310 nan 0.000 0.496 133 S N 0.749 116.258 115.700 -0.318 0.000 2.533 133 S HA 0.144 4.613 4.470 -0.001 0.000 0.282 133 S C 0.481 174.908 174.600 -0.290 0.000 1.304 133 S CA -0.325 57.465 58.200 -0.683 0.000 1.063 133 S CB 0.160 62.963 63.200 -0.662 0.000 0.881 133 S HN 0.680 nan 8.310 nan 0.000 0.493 134 Q N 2.918 122.562 119.800 -0.260 0.000 2.282 134 Q HA 0.308 4.647 4.340 -0.001 0.000 0.206 134 Q C 1.078 177.021 176.000 -0.095 0.000 0.878 134 Q CA 0.694 56.434 55.803 -0.105 0.000 0.944 134 Q CB 0.380 29.097 28.738 -0.035 0.000 1.100 134 Q HN 1.048 nan 8.270 nan 0.000 0.509 135 G N 0.259 108.971 108.800 -0.147 0.000 2.434 135 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.671 135 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.671 135 G C -0.746 174.113 174.900 -0.067 0.000 1.280 135 G CA -0.676 44.372 45.100 -0.087 0.000 0.975 135 G HN 0.002 nan 8.290 nan 0.000 0.510 136 T N 0.441 114.982 114.554 -0.022 0.000 2.856 136 T HA 0.630 4.980 4.350 -0.001 0.000 0.292 136 T C 0.546 175.270 174.700 0.040 0.000 0.980 136 T CA 0.386 62.495 62.100 0.014 0.000 1.091 136 T CB 1.189 70.065 68.868 0.014 0.000 0.936 136 T HN 1.895 nan 8.240 nan 0.000 0.503 137 V N 1.082 121.038 119.914 0.070 0.000 2.925 137 V HA 0.787 4.906 4.120 -0.001 0.000 0.311 137 V C -0.807 175.371 176.094 0.141 0.000 1.104 137 V CA -1.311 61.021 62.300 0.054 0.000 0.954 137 V CB 2.197 33.916 31.823 -0.173 0.000 1.022 137 V HN 0.759 nan 8.190 nan 0.000 0.427 138 N N 2.611 121.377 118.700 0.110 0.000 2.421 138 N HA 0.707 5.447 4.740 -0.001 0.000 0.285 138 N C -1.280 174.290 175.510 0.099 0.000 1.027 138 N CA -0.444 52.686 53.050 0.134 0.000 0.918 138 N CB 1.772 40.307 38.487 0.082 0.000 1.152 138 N HN 0.793 nan 8.380 nan 0.000 0.485 139 V N 1.836 121.852 119.914 0.169 0.000 2.711 139 V HA 0.568 4.687 4.120 -0.001 0.000 0.304 139 V C 0.860 176.971 176.094 0.027 0.000 1.097 139 V CA -0.409 61.811 62.300 -0.133 0.000 0.906 139 V CB 1.226 32.540 31.823 -0.849 0.000 1.015 139 V HN 0.930 nan 8.190 nan 0.000 0.427 140 G N 2.986 111.751 108.800 -0.060 0.000 2.203 140 G HA2 0.053 4.013 3.960 -0.001 0.000 0.263 140 G HA3 0.053 4.013 3.960 -0.001 0.000 0.263 140 G C 1.188 176.158 174.900 0.116 0.000 1.012 140 G CA 0.888 46.019 45.100 0.051 0.000 0.749 140 G HN 2.582 nan 8.290 nan 0.000 0.512 141 G N -1.637 107.215 108.800 0.087 0.000 2.147 141 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.244 141 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.244 141 G C 0.022 174.954 174.900 0.054 0.000 1.005 141 G CA 1.419 46.557 45.100 0.064 0.000 0.713 141 G HN 1.708 nan 8.290 nan 0.000 0.515 142 Q N -0.189 119.653 119.800 0.070 0.000 2.397 142 Q HA 0.670 5.010 4.340 -0.001 0.000 0.275 142 Q C -0.384 175.450 176.000 -0.277 0.000 1.090 142 Q CA -0.562 55.161 55.803 -0.133 0.000 0.809 142 Q CB 1.514 30.124 28.738 -0.215 0.000 1.362 142 Q HN 0.189 nan 8.270 nan 0.000 0.431 143 S N 2.350 117.838 115.700 -0.353 0.000 2.537 143 S HA 0.511 4.981 4.470 -0.001 0.000 0.275 143 S C -1.419 172.906 174.600 -0.457 0.000 1.272 143 S CA -0.375 57.678 58.200 -0.244 0.000 1.050 143 S CB 0.240 63.374 63.200 -0.111 0.000 0.961 143 S HN 0.434 nan 8.310 nan 0.000 0.496 144 W N 0.446 121.811 121.300 0.108 0.000 2.844 144 W HA 0.411 5.071 4.660 -0.001 0.000 0.340 144 W C -0.284 176.267 176.519 0.054 0.000 1.093 144 W CA -0.848 56.588 57.345 0.151 0.000 1.212 144 W CB 0.809 30.473 29.460 0.340 0.000 1.422 144 W HN 0.284 nan 8.180 nan 0.000 0.515 145 T N 3.624 118.329 114.554 0.252 0.000 2.728 145 T HA 0.295 4.645 4.350 -0.001 0.000 0.296 145 T C -0.758 173.943 174.700 0.001 0.000 0.940 145 T CA -0.367 61.770 62.100 0.062 0.000 1.013 145 T CB 0.226 69.126 68.868 0.054 0.000 0.912 145 T HN 0.212 nan 8.240 nan 0.000 0.484 146 L N 5.724 126.840 121.223 -0.177 0.000 2.281 146 L HA 0.450 4.790 4.340 -0.001 0.000 0.285 146 L C -1.279 175.419 176.870 -0.287 0.000 1.074 146 L CA -0.531 54.118 54.840 -0.319 0.000 0.817 146 L CB -0.269 41.551 42.059 -0.398 0.000 1.168 146 L HN 0.518 nan 8.230 nan 0.000 0.434 147 Y N 5.046 125.225 120.300 -0.201 0.000 2.420 147 Y HA 0.483 5.033 4.550 -0.001 0.000 0.334 147 Y C -0.771 175.124 175.900 -0.009 0.000 1.094 147 Y CA -0.143 57.889 58.100 -0.113 0.000 1.126 147 Y CB 1.533 39.876 38.460 -0.194 0.000 1.217 147 Y HN 0.572 nan 8.280 nan 0.000 0.462 148 Y N 1.263 121.570 120.300 0.011 0.000 2.421 148 Y HA 0.795 5.345 4.550 -0.001 0.000 0.339 148 Y C -0.529 175.327 175.900 -0.073 0.000 0.996 148 Y CA -0.912 57.109 58.100 -0.131 0.000 1.046 148 Y CB 1.718 40.127 38.460 -0.086 0.000 1.226 148 Y HN 0.699 nan 8.280 nan 0.000 0.445 149 G N 2.926 111.177 108.800 -0.915 0.000 2.606 149 G HA2 0.320 4.280 3.960 -0.001 0.000 0.300 149 G HA3 0.320 4.280 3.960 -0.001 0.000 0.300 149 G C -2.613 171.928 174.900 -0.599 0.000 1.360 149 G CA -0.849 43.827 45.100 -0.706 0.000 0.783 149 G HN 0.424 nan 8.290 nan 0.000 0.484 150 Y N 1.371 121.427 120.300 -0.407 0.000 2.402 150 Y HA 0.407 4.956 4.550 -0.001 0.000 0.332 150 Y C 0.633 176.447 175.900 -0.143 0.000 0.960 150 Y CA -0.608 57.345 58.100 -0.245 0.000 1.228 150 Y CB 1.428 39.783 38.460 -0.175 0.000 1.120 150 Y HN 0.480 nan 8.280 nan 0.000 0.491 151 N N 3.998 122.662 118.700 -0.059 0.000 2.767 151 N HA 0.370 5.110 4.740 -0.001 0.000 0.238 151 N C 0.564 176.076 175.510 0.004 0.000 1.083 151 N CA 0.712 53.754 53.050 -0.014 0.000 0.964 151 N CB 0.066 38.539 38.487 -0.022 0.000 1.252 151 N HN 0.964 nan 8.380 nan 0.000 0.512 152 G N 2.325 111.154 108.800 0.048 0.000 2.528 152 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.262 152 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.262 152 G C 0.563 175.535 174.900 0.119 0.000 1.200 152 G CA 0.086 45.220 45.100 0.057 0.000 0.951 152 G HN 0.684 nan 8.290 nan 0.000 0.566 153 A N -0.343 122.524 122.820 0.078 0.000 2.238 153 A HA 0.562 4.881 4.320 -0.001 0.000 0.208 153 A C 1.400 178.907 177.584 -0.129 0.000 1.177 153 A CA 1.578 53.676 52.037 0.102 0.000 0.804 153 A CB -0.141 18.904 19.000 0.075 0.000 0.823 153 A HN 1.002 nan 8.150 nan 0.000 0.482 154 M N 1.090 120.590 119.600 -0.167 0.000 2.120 154 M HA 0.198 4.678 4.480 -0.001 0.000 0.354 154 M C -0.468 175.569 176.300 -0.439 0.000 1.287 154 M CA -0.121 55.039 55.300 -0.233 0.000 1.103 154 M CB 0.606 33.171 32.600 -0.060 0.000 1.623 154 M HN 0.325 nan 8.290 nan 0.000 0.471 155 Q N 3.168 122.623 119.800 -0.575 0.000 2.296 155 Q HA 0.387 4.727 4.340 -0.001 0.000 0.262 155 Q C -1.319 174.545 176.000 -0.226 0.000 0.981 155 Q CA -0.219 55.244 55.803 -0.567 0.000 0.905 155 Q CB 1.130 29.621 28.738 -0.413 0.000 1.186 155 Q HN 0.559 nan 8.270 nan 0.000 0.399 156 V N 4.034 123.754 119.914 -0.324 0.000 2.444 156 V HA 0.320 4.439 4.120 -0.001 0.000 0.294 156 V C -1.253 174.710 176.094 -0.220 0.000 1.022 156 V CA -0.878 61.325 62.300 -0.161 0.000 0.850 156 V CB 0.805 32.552 31.823 -0.127 0.000 0.992 156 V HN 0.629 nan 8.190 nan 0.000 0.426 157 Y N 1.908 122.270 120.300 0.104 0.000 2.328 157 Y HA 0.612 5.162 4.550 -0.001 0.000 0.337 157 Y C 0.573 176.476 175.900 0.004 0.000 0.966 157 Y CA -0.432 57.709 58.100 0.068 0.000 1.136 157 Y CB 2.226 40.744 38.460 0.096 0.000 1.170 157 Y HN 0.591 nan 8.280 nan 0.000 0.470 158 S N 4.463 120.194 115.700 0.053 0.000 2.596 158 S HA 0.502 4.972 4.470 -0.001 0.000 0.318 158 S C -1.130 173.416 174.600 -0.090 0.000 1.097 158 S CA -0.707 57.486 58.200 -0.011 0.000 1.080 158 S CB 0.244 63.316 63.200 -0.214 0.000 0.991 158 S HN 0.351 nan 8.310 nan 0.000 0.471 159 F N 2.113 122.009 119.950 -0.090 0.000 2.411 159 F HA 0.423 4.950 4.527 -0.001 0.000 0.355 159 F C 0.151 176.038 175.800 0.145 0.000 1.117 159 F CA -0.713 57.275 58.000 -0.020 0.000 1.139 159 F CB 0.950 39.750 39.000 -0.333 0.000 1.120 159 F HN 0.193 nan 8.300 nan 0.000 0.493 160 V N 4.217 124.388 119.914 0.429 0.000 2.357 160 V HA 0.585 4.704 4.120 -0.001 0.000 0.284 160 V C 0.311 176.719 176.094 0.523 0.000 1.018 160 V CA -1.220 61.313 62.300 0.388 0.000 0.841 160 V CB 1.104 32.952 31.823 0.042 0.000 0.991 160 V HN 0.911 nan 8.190 nan 0.000 0.437 161 A N 4.008 127.166 122.820 0.562 0.000 2.520 161 A HA 0.171 4.490 4.320 -0.001 0.000 0.235 161 A C 0.880 178.523 177.584 0.098 0.000 1.065 161 A CA 0.241 52.366 52.037 0.146 0.000 0.764 161 A CB 0.148 19.239 19.000 0.152 0.000 1.002 161 A HN 0.913 nan 8.150 nan 0.000 0.502 162 Q N -0.177 119.606 119.800 -0.029 0.000 2.319 162 Q HA 0.109 4.449 4.340 -0.001 0.000 0.202 162 Q C -0.490 175.512 176.000 0.005 0.000 0.896 162 Q CA 0.637 56.441 55.803 0.003 0.000 0.942 162 Q CB 0.526 29.247 28.738 -0.029 0.000 1.083 162 Q HN 0.762 nan 8.270 nan 0.000 0.510 163 T N 0.667 115.226 114.554 0.007 0.000 2.933 163 T HA 0.203 4.552 4.350 -0.001 0.000 0.305 163 T C -0.708 174.042 174.700 0.083 0.000 1.092 163 T CA -0.907 61.208 62.100 0.025 0.000 1.008 163 T CB 1.314 70.183 68.868 0.002 0.000 1.102 163 T HN 0.043 nan 8.240 nan 0.000 0.469 164 N N 2.478 121.242 118.700 0.106 0.000 2.365 164 N HA 0.017 4.757 4.740 -0.001 0.000 0.265 164 N C -0.358 175.261 175.510 0.182 0.000 1.288 164 N CA 0.652 53.840 53.050 0.230 0.000 0.869 164 N CB 0.428 39.043 38.487 0.214 0.000 1.071 164 N HN 0.480 nan 8.380 nan 0.000 0.480 165 T N 1.115 115.862 114.554 0.321 0.000 2.929 165 T HA 0.151 4.500 4.350 -0.001 0.000 0.331 165 T C 1.541 176.378 174.700 0.228 0.000 1.120 165 T CA -0.648 61.598 62.100 0.244 0.000 0.973 165 T CB 0.351 69.388 68.868 0.282 0.000 1.036 165 T HN 0.496 nan 8.240 nan 0.000 0.502 166 T N -0.004 114.426 114.554 -0.206 0.000 3.088 166 T HA 0.099 4.449 4.350 -0.001 0.000 0.259 166 T C 0.478 174.981 174.700 -0.329 0.000 1.122 166 T CA 0.019 61.630 62.100 -0.816 0.000 1.095 166 T CB -0.124 68.257 68.868 -0.811 0.000 0.930 166 T HN 0.353 nan 8.240 nan 0.000 0.508 167 N N 0.748 119.449 118.700 0.002 0.000 2.519 167 N HA 0.515 5.255 4.740 -0.001 0.000 0.286 167 N C -2.003 173.675 175.510 0.281 0.000 1.079 167 N CA -0.753 52.369 53.050 0.122 0.000 0.878 167 N CB 1.628 40.141 38.487 0.044 0.000 1.375 167 N HN 0.292 nan 8.380 nan 0.000 0.514 168 Y N 0.851 121.275 120.300 0.206 0.000 2.545 168 Y HA 0.772 5.321 4.550 -0.001 0.000 0.348 168 Y C -1.088 174.942 175.900 0.216 0.000 1.002 168 Y CA -0.991 57.266 58.100 0.262 0.000 1.039 168 Y CB 2.120 40.832 38.460 0.421 0.000 1.271 168 Y HN 0.392 nan 8.280 nan 0.000 0.467 169 S N 2.878 118.230 115.700 -0.581 0.000 2.668 169 S HA 0.840 5.309 4.470 -0.001 0.000 0.277 169 S C -0.873 173.269 174.600 -0.764 0.000 1.170 169 S CA 0.242 58.141 58.200 -0.502 0.000 0.994 169 S CB 0.680 63.772 63.200 -0.180 0.000 1.051 169 S HN 1.356 nan 8.310 nan 0.000 0.484 170 G N 1.885 110.331 108.800 -0.590 0.000 2.682 170 G HA2 0.579 4.539 3.960 -0.001 0.000 0.303 170 G HA3 0.579 4.539 3.960 -0.001 0.000 0.303 170 G C -2.222 172.657 174.900 -0.034 0.000 1.341 170 G CA -0.433 44.510 45.100 -0.263 0.000 0.784 170 G HN 0.544 nan 8.290 nan 0.000 0.497 171 D N -0.472 119.970 120.400 0.070 0.000 2.686 171 D HA 0.357 4.996 4.640 -0.001 0.000 0.249 171 D C 1.176 177.557 176.300 0.134 0.000 1.260 171 D CA -0.508 53.541 54.000 0.082 0.000 0.910 171 D CB 2.084 42.907 40.800 0.038 0.000 1.323 171 D HN 0.053 nan 8.370 nan 0.000 0.561 172 V N 4.091 124.067 119.914 0.104 0.000 2.594 172 V HA -0.188 3.931 4.120 -0.001 0.000 0.253 172 V C 2.291 178.442 176.094 0.094 0.000 1.069 172 V CA 1.330 63.645 62.300 0.024 0.000 1.082 172 V CB -0.347 31.324 31.823 -0.254 0.000 0.680 172 V HN 0.417 nan 8.190 nan 0.000 0.469 173 K N 1.183 121.661 120.400 0.130 0.000 2.280 173 K HA -0.144 4.176 4.320 -0.001 0.000 0.202 173 K C 1.728 178.375 176.600 0.079 0.000 1.047 173 K CA 1.197 57.584 56.287 0.166 0.000 0.942 173 K CB -0.401 32.160 32.500 0.102 0.000 0.739 173 K HN 0.440 nan 8.250 nan 0.000 0.457 174 N N -0.299 118.390 118.700 -0.019 0.000 2.223 174 N HA -0.112 4.628 4.740 -0.001 0.000 0.185 174 N C 1.350 176.671 175.510 -0.316 0.000 1.016 174 N CA 1.171 54.114 53.050 -0.177 0.000 0.863 174 N CB -0.217 38.090 38.487 -0.300 0.000 0.983 174 N HN 0.222 nan 8.380 nan 0.000 0.429 175 F N -0.437 119.293 119.950 -0.367 0.000 2.234 175 F HA 0.081 4.607 4.527 -0.001 0.000 0.296 175 F C 1.855 177.408 175.800 -0.412 0.000 1.089 175 F CA 0.414 58.023 58.000 -0.653 0.000 1.343 175 F CB -0.411 37.941 39.000 -1.080 0.000 1.040 175 F HN -0.103 nan 8.300 nan 0.000 0.498 176 F N 0.759 120.658 119.950 -0.084 0.000 2.186 176 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 176 F C 2.187 177.948 175.800 -0.065 0.000 1.090 176 F CA 1.017 58.932 58.000 -0.141 0.000 1.307 176 F CB -0.973 37.972 39.000 -0.091 0.000 1.019 176 F HN -0.079 nan 8.300 nan 0.000 0.489 177 N N -0.653 118.128 118.700 0.136 0.000 2.084 177 N HA -0.255 4.485 4.740 -0.001 0.000 0.190 177 N C 1.866 177.404 175.510 0.045 0.000 1.030 177 N CA 1.338 54.431 53.050 0.073 0.000 0.849 177 N CB -1.037 37.469 38.487 0.031 0.000 1.012 177 N HN 0.327 nan 8.380 nan 0.000 0.423 178 Y N 1.620 121.875 120.300 -0.075 0.000 2.165 178 Y HA -0.138 4.412 4.550 -0.001 0.000 0.286 178 Y C 2.152 178.021 175.900 -0.051 0.000 1.155 178 Y CA 1.469 59.534 58.100 -0.058 0.000 1.164 178 Y CB -0.333 38.096 38.460 -0.053 0.000 0.978 178 Y HN 0.006 nan 8.280 nan 0.000 0.513 179 L N -0.014 121.255 121.223 0.077 0.000 2.093 179 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 179 L C 2.781 179.624 176.870 -0.046 0.000 1.085 179 L CA 1.523 56.303 54.840 -0.101 0.000 0.755 179 L CB -0.654 41.200 42.059 -0.342 0.000 0.904 179 L HN 0.174 nan 8.230 nan 0.000 0.435 180 R N 0.615 121.151 120.500 0.060 0.000 2.075 180 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 180 R C 1.511 177.788 176.300 -0.038 0.000 1.126 180 R CA 1.974 58.118 56.100 0.072 0.000 0.963 180 R CB -0.317 30.038 30.300 0.092 0.000 0.858 180 R HN 0.289 nan 8.270 nan 0.000 0.435 181 D N 0.197 120.538 120.400 -0.098 0.000 2.178 181 D HA -0.067 4.573 4.640 -0.001 0.000 0.202 181 D C 1.124 177.300 176.300 -0.207 0.000 0.974 181 D CA 1.091 55.003 54.000 -0.147 0.000 0.841 181 D CB -0.039 40.655 40.800 -0.178 0.000 0.953 181 D HN 0.389 nan 8.370 nan 0.000 0.478 182 N N -0.792 117.724 118.700 -0.306 0.000 2.297 182 N HA 0.043 4.783 4.740 -0.001 0.000 0.208 182 N C 0.636 176.031 175.510 -0.193 0.000 1.176 182 N CA 0.157 53.009 53.050 -0.329 0.000 0.882 182 N CB 0.961 39.034 38.487 -0.690 0.000 1.134 182 N HN -0.099 nan 8.380 nan 0.000 0.489 183 K N 0.087 120.397 120.400 -0.151 0.000 2.536 183 K HA 0.288 4.608 4.320 -0.001 0.000 0.203 183 K C 0.400 177.010 176.600 0.016 0.000 1.063 183 K CA -0.038 56.202 56.287 -0.079 0.000 1.063 183 K CB 0.635 33.036 32.500 -0.164 0.000 0.843 183 K HN 0.148 nan 8.250 nan 0.000 0.521 184 G N 0.895 109.703 108.800 0.013 0.000 2.153 184 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.252 184 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.252 184 G C -0.303 174.651 174.900 0.089 0.000 0.994 184 G CA 0.399 45.529 45.100 0.050 0.000 0.698 184 G HN 0.401 nan 8.290 nan 0.000 0.521 185 Y N 1.260 121.524 120.300 -0.060 0.000 2.537 185 Y HA 0.413 4.963 4.550 -0.001 0.000 0.339 185 Y C 0.743 176.576 175.900 -0.112 0.000 1.066 185 Y CA -0.767 57.254 58.100 -0.131 0.000 1.357 185 Y CB 0.376 38.697 38.460 -0.232 0.000 1.175 185 Y HN 0.158 nan 8.280 nan 0.000 0.525 186 N N 5.348 123.735 118.700 -0.521 0.000 2.670 186 N HA 0.065 4.804 4.740 -0.001 0.000 0.296 186 N C 0.790 175.919 175.510 -0.635 0.000 1.216 186 N CA 0.615 53.405 53.050 -0.433 0.000 1.123 186 N CB 0.110 38.450 38.487 -0.245 0.000 1.459 186 N HN 0.785 nan 8.380 nan 0.000 0.509 187 A N 2.534 125.079 122.820 -0.460 0.000 2.019 187 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 187 A C 2.146 179.554 177.584 -0.294 0.000 1.164 187 A CA 1.536 53.376 52.037 -0.328 0.000 0.644 187 A CB -0.590 18.355 19.000 -0.092 0.000 0.805 187 A HN 0.635 nan 8.150 nan 0.000 0.449 188 A N -0.966 121.706 122.820 -0.246 0.000 1.968 188 A HA 0.262 4.582 4.320 -0.001 0.000 0.217 188 A C 1.956 179.383 177.584 -0.261 0.000 1.169 188 A CA 1.528 53.439 52.037 -0.211 0.000 0.638 188 A CB -0.579 18.334 19.000 -0.144 0.000 0.812 188 A HN 0.848 nan 8.150 nan 0.000 0.446 189 G N -1.481 107.154 108.800 -0.275 0.000 3.651 189 G HA2 0.374 4.333 3.960 -0.001 0.000 0.279 189 G HA3 0.374 4.333 3.960 -0.001 0.000 0.279 189 G C 0.017 174.750 174.900 -0.278 0.000 1.024 189 G CA -0.190 44.760 45.100 -0.250 0.000 0.813 189 G HN 0.256 nan 8.290 nan 0.000 0.518 190 Q N 0.606 120.178 119.800 -0.380 0.000 2.331 190 Q HA 0.367 4.707 4.340 -0.001 0.000 0.267 190 Q C -1.416 174.398 176.000 -0.310 0.000 1.006 190 Q CA -0.598 55.049 55.803 -0.259 0.000 0.818 190 Q CB 2.184 30.739 28.738 -0.305 0.000 1.276 190 Q HN 0.384 nan 8.270 nan 0.000 0.450 191 Y N 0.294 120.569 120.300 -0.041 0.000 2.323 191 Y HA 0.260 4.809 4.550 -0.001 0.000 0.331 191 Y C 0.542 176.431 175.900 -0.018 0.000 1.092 191 Y CA -0.723 57.356 58.100 -0.036 0.000 1.150 191 Y CB 1.269 39.725 38.460 -0.006 0.000 1.200 191 Y HN 0.229 nan 8.280 nan 0.000 0.472 192 V N 5.759 125.733 119.914 0.101 0.000 2.427 192 V HA 0.028 4.147 4.120 -0.001 0.000 0.268 192 V C 0.652 176.841 176.094 0.157 0.000 1.046 192 V CA 0.196 62.551 62.300 0.092 0.000 0.970 192 V CB 0.379 32.218 31.823 0.027 0.000 1.001 192 V HN 0.800 nan 8.190 nan 0.000 0.476 193 L N 3.863 125.196 121.223 0.183 0.000 2.556 193 L HA 0.297 4.636 4.340 -0.001 0.000 0.226 193 L C 0.835 177.826 176.870 0.201 0.000 1.089 193 L CA 0.382 55.321 54.840 0.165 0.000 0.864 193 L CB 0.335 42.473 42.059 0.132 0.000 1.067 193 L HN 0.755 nan 8.230 nan 0.000 0.477 194 S N -1.608 114.252 115.700 0.268 0.000 2.547 194 S HA 0.521 4.991 4.470 -0.001 0.000 0.270 194 S C -1.764 173.065 174.600 0.382 0.000 1.150 194 S CA -0.545 57.846 58.200 0.318 0.000 0.850 194 S CB 2.341 65.773 63.200 0.387 0.000 1.118 194 S HN 0.043 nan 8.310 nan 0.000 0.461 195 Y N 1.989 122.451 120.300 0.271 0.000 2.422 195 Y HA 0.451 5.001 4.550 -0.001 0.000 0.344 195 Y C -1.145 175.011 175.900 0.427 0.000 1.097 195 Y CA -0.762 57.546 58.100 0.346 0.000 1.307 195 Y CB 0.942 39.602 38.460 0.334 0.000 1.102 195 Y HN 0.907 nan 8.280 nan 0.000 0.520 196 Q N 4.122 124.286 119.800 0.608 0.000 2.348 196 Q HA 0.606 4.945 4.340 -0.001 0.000 0.271 196 Q C -1.807 174.333 176.000 0.233 0.000 1.067 196 Q CA -1.101 54.898 55.803 0.327 0.000 0.839 196 Q CB 3.469 32.403 28.738 0.327 0.000 1.354 196 Q HN 0.549 nan 8.270 nan 0.000 0.447 197 F N 0.023 119.672 119.950 -0.503 0.000 2.573 197 F HA 0.720 5.247 4.527 -0.001 0.000 0.316 197 F C -0.413 175.062 175.800 -0.542 0.000 1.148 197 F CA -0.050 57.526 58.000 -0.707 0.000 0.940 197 F CB 1.639 39.738 39.000 -1.501 0.000 1.214 197 F HN 0.636 nan 8.300 nan 0.000 0.448 198 G N 2.145 110.333 108.800 -1.020 0.000 2.450 198 G HA2 0.442 4.401 3.960 -0.001 0.000 0.273 198 G HA3 0.442 4.401 3.960 -0.001 0.000 0.273 198 G C -1.578 172.966 174.900 -0.593 0.000 1.221 198 G CA -0.175 44.486 45.100 -0.732 0.000 0.900 198 G HN 0.686 nan 8.290 nan 0.000 0.483 199 T N 0.419 114.764 114.554 -0.348 0.000 2.879 199 T HA 0.572 4.922 4.350 -0.001 0.000 0.290 199 T C -1.190 173.476 174.700 -0.057 0.000 0.993 199 T CA -0.341 61.645 62.100 -0.191 0.000 0.975 199 T CB 1.479 70.278 68.868 -0.115 0.000 0.981 199 T HN 0.359 nan 8.240 nan 0.000 0.439 200 E N 3.132 123.277 120.200 -0.090 0.000 2.167 200 E HA 0.368 4.718 4.350 -0.001 0.000 0.284 200 E C -0.607 175.799 176.600 -0.323 0.000 1.016 200 E CA -0.536 55.748 56.400 -0.194 0.000 0.817 200 E CB 0.736 30.276 29.700 -0.267 0.000 1.080 200 E HN 0.566 nan 8.360 nan 0.000 0.397 201 C N 4.007 122.962 119.300 -0.576 0.000 2.303 201 C HA 0.359 4.819 4.460 -0.001 0.000 0.326 201 C C 0.654 175.203 174.990 -0.734 0.000 1.285 201 C CA -0.605 57.949 59.018 -0.772 0.000 1.675 201 C CB -0.530 26.393 27.740 -1.362 0.000 2.289 201 C HN 0.814 nan 8.230 nan 0.000 0.512 202 F N 1.310 121.009 119.950 -0.419 0.000 2.394 202 F HA 0.255 4.781 4.527 -0.001 0.000 0.269 202 F C 1.641 177.370 175.800 -0.118 0.000 1.012 202 F CA 0.699 58.537 58.000 -0.269 0.000 1.138 202 F CB -0.453 38.465 39.000 -0.137 0.000 1.140 202 F HN 0.590 nan 8.300 nan 0.000 0.623 203 T N -2.137 112.592 114.554 0.292 0.000 2.841 203 T HA 0.716 5.066 4.350 -0.001 0.000 0.296 203 T C -0.143 174.836 174.700 0.465 0.000 1.166 203 T CA -0.414 61.896 62.100 0.350 0.000 1.007 203 T CB 1.552 70.549 68.868 0.216 0.000 1.253 203 T HN 0.962 nan 8.240 nan 0.000 0.511 204 G N 0.813 109.830 108.800 0.361 0.000 2.428 204 G HA2 0.335 4.295 3.960 -0.001 0.000 0.202 204 G HA3 0.335 4.295 3.960 -0.001 0.000 0.202 204 G C -0.487 174.370 174.900 -0.071 0.000 1.247 204 G CA -0.074 45.116 45.100 0.151 0.000 1.020 204 G HN 2.206 nan 8.290 nan 0.000 0.529 205 S N -0.625 114.845 115.700 -0.383 0.000 2.707 205 S HA 0.870 5.339 4.470 -0.001 0.000 0.303 205 S C -0.053 174.002 174.600 -0.909 0.000 1.132 205 S CA 0.568 58.387 58.200 -0.636 0.000 1.046 205 S CB 1.556 64.564 63.200 -0.319 0.000 1.004 205 S HN 2.442 nan 8.310 nan 0.000 0.483 206 G N 0.756 108.640 108.800 -1.527 0.000 2.690 206 G HA2 0.677 4.637 3.960 -0.001 0.000 0.293 206 G HA3 0.677 4.637 3.960 -0.001 0.000 0.293 206 G C -1.463 173.017 174.900 -0.700 0.000 1.399 206 G CA -0.734 43.744 45.100 -1.037 0.000 0.890 206 G HN 0.643 nan 8.290 nan 0.000 0.485 207 T N 0.978 115.426 114.554 -0.176 0.000 2.890 207 T HA 0.407 4.757 4.350 -0.001 0.000 0.295 207 T C -1.048 173.473 174.700 -0.298 0.000 0.993 207 T CA -0.304 61.703 62.100 -0.153 0.000 0.979 207 T CB 1.283 70.060 68.868 -0.153 0.000 0.967 207 T HN 0.510 nan 8.240 nan 0.000 0.441 208 L N 4.490 125.426 121.223 -0.479 0.000 2.265 208 L HA 0.657 4.997 4.340 -0.001 0.000 0.289 208 L C -0.328 176.285 176.870 -0.430 0.000 1.033 208 L CA -0.391 53.955 54.840 -0.823 0.000 0.814 208 L CB 0.829 42.316 42.059 -0.953 0.000 1.203 208 L HN 0.471 nan 8.230 nan 0.000 0.423 209 N N 3.829 122.352 118.700 -0.294 0.000 2.444 209 N HA 0.377 5.117 4.740 -0.001 0.000 0.262 209 N C -1.446 173.961 175.510 -0.171 0.000 0.974 209 N CA -0.426 52.509 53.050 -0.192 0.000 0.933 209 N CB 1.440 39.858 38.487 -0.115 0.000 1.137 209 N HN 0.381 nan 8.380 nan 0.000 0.498 210 V N 4.052 123.755 119.914 -0.352 0.000 2.288 210 V HA 0.336 4.455 4.120 -0.001 0.000 0.266 210 V C 1.339 177.395 176.094 -0.065 0.000 1.048 210 V CA -0.361 61.790 62.300 -0.249 0.000 0.842 210 V CB 0.189 31.585 31.823 -0.712 0.000 1.064 210 V HN 0.891 nan 8.190 nan 0.000 0.472 211 A N 3.731 126.574 122.820 0.037 0.000 1.972 211 A HA 0.037 4.357 4.320 -0.001 0.000 0.219 211 A C 1.182 178.814 177.584 0.079 0.000 1.169 211 A CA 1.583 53.651 52.037 0.053 0.000 0.635 211 A CB 0.051 19.078 19.000 0.045 0.000 0.810 211 A HN 0.809 nan 8.150 nan 0.000 0.446 212 S N -3.080 112.691 115.700 0.118 0.000 2.570 212 S HA 0.443 4.913 4.470 -0.001 0.000 0.286 212 S C -2.200 172.534 174.600 0.224 0.000 1.143 212 S CA -0.449 57.833 58.200 0.136 0.000 0.921 212 S CB 0.669 63.918 63.200 0.081 0.000 1.108 212 S HN 0.603 nan 8.310 nan 0.000 0.456 213 W N 4.565 125.876 121.300 0.018 0.000 2.839 213 W HA 0.661 5.320 4.660 -0.001 0.000 0.334 213 W C -0.655 175.869 176.519 0.008 0.000 1.064 213 W CA -0.160 57.181 57.345 -0.006 0.000 1.236 213 W CB 1.739 31.244 29.460 0.074 0.000 1.405 213 W HN 0.788 nan 8.180 nan 0.000 0.478 214 T N 2.148 116.341 114.554 -0.602 0.000 2.906 214 T HA 0.935 5.285 4.350 -0.001 0.000 0.295 214 T C -0.918 173.211 174.700 -0.950 0.000 1.061 214 T CA -0.657 61.108 62.100 -0.559 0.000 1.000 214 T CB 1.798 70.534 68.868 -0.220 0.000 1.103 214 T HN 1.188 nan 8.240 nan 0.000 0.486 215 A N 1.294 123.671 122.820 -0.738 0.000 2.589 215 A HA 0.891 5.211 4.320 -0.001 0.000 0.296 215 A C -0.414 176.934 177.584 -0.392 0.000 1.062 215 A CA -0.471 51.134 52.037 -0.720 0.000 0.686 215 A CB 1.277 19.455 19.000 -1.370 0.000 1.282 215 A HN 2.002 nan 8.150 nan 0.000 0.404 216 S N 0.245 115.852 115.700 -0.155 0.000 2.596 216 S HA 0.857 5.327 4.470 -0.001 0.000 0.270 216 S C -1.143 173.539 174.600 0.137 0.000 1.155 216 S CA -0.635 57.545 58.200 -0.034 0.000 0.827 216 S CB 1.155 64.338 63.200 -0.027 0.000 1.130 216 S HN 0.866 nan 8.310 nan 0.000 0.467 217 I N 2.015 122.655 120.570 0.117 0.000 2.498 217 I HA 0.490 4.660 4.170 -0.001 0.000 0.290 217 I C -0.689 175.476 176.117 0.079 0.000 1.032 217 I CA -0.663 60.724 61.300 0.146 0.000 1.073 217 I CB 1.978 40.077 38.000 0.165 0.000 1.251 217 I HN 0.627 nan 8.210 nan 0.000 0.426 218 N N 0.000 118.740 118.700 0.066 0.000 1.763 218 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 218 N CA 0.000 53.075 53.050 0.041 0.000 0.885 218 N CB 0.000 38.507 38.487 0.034 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667