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 1oa2_1_B DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTVVSLSGG ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NSQIAIPQKR TVNSISSMPT TASWSYSGSN IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QSWTLYYGYN DATA SEQUENCE GAMQVYSFVA QTNTTNYSGD VKNFFNYLRD NKGYNAAGQY VLSYQFGTEP 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 0.000 174.813 174.700 0.188 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.871 68.868 0.006 0.000 0.612 3 S N -0.238 115.634 115.700 0.287 0.000 2.537 3 S HA 0.554 5.024 4.470 0.000 0.000 0.270 3 S C -0.169 174.516 174.600 0.142 0.000 1.142 3 S CA -0.605 57.729 58.200 0.222 0.000 0.870 3 S CB 1.017 64.361 63.200 0.240 0.000 1.112 3 S HN 0.906 nan 8.310 nan 0.000 0.466 4 c N 1.874 120.526 118.600 0.086 0.000 3.104 4 c HA 0.391 4.961 4.570 0.000 0.000 0.284 4 c C 0.179 174.293 174.090 0.040 0.000 1.326 4 c CA -0.679 55.697 56.329 0.077 0.000 1.725 4 c CB -1.410 41.129 42.510 0.047 0.000 2.156 4 c HN 0.743 nan 8.230 nan 0.000 0.638 5 D N 1.220 121.632 120.400 0.020 0.000 2.399 5 D HA -0.014 4.626 4.640 0.000 0.000 0.241 5 D C 1.102 177.357 176.300 -0.075 0.000 1.133 5 D CA 0.286 54.280 54.000 -0.010 0.000 0.890 5 D CB 0.512 41.318 40.800 0.010 0.000 1.201 5 D HN 0.361 nan 8.370 nan 0.000 0.432 6 Q N 1.141 120.845 119.800 -0.161 0.000 2.096 6 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 6 Q C 0.437 176.081 176.000 -0.594 0.000 0.982 6 Q CA 1.552 57.079 55.803 -0.459 0.000 0.850 6 Q CB 0.073 28.416 28.738 -0.657 0.000 0.901 6 Q HN 0.648 nan 8.270 nan 0.000 0.422 7 W N -0.082 121.211 121.300 -0.013 0.000 2.771 7 W HA 0.534 5.194 4.660 -0.000 0.000 0.412 7 W C -0.157 176.309 176.519 -0.089 0.000 0.965 7 W CA -0.653 56.671 57.345 -0.035 0.000 2.045 7 W CB 0.385 29.831 29.460 -0.024 0.000 1.176 7 W HN 0.041 nan 8.180 nan 0.000 0.634 8 A N 1.519 124.345 122.820 0.011 0.000 2.498 8 A HA 0.494 4.814 4.320 0.000 0.000 0.239 8 A C 0.615 178.028 177.584 -0.286 0.000 1.068 8 A CA 0.815 52.745 52.037 -0.179 0.000 0.766 8 A CB 0.077 18.934 19.000 -0.238 0.000 1.003 8 A HN 0.205 nan 8.150 nan 0.000 0.497 9 T N -0.991 113.283 114.554 -0.468 0.000 2.916 9 T HA 0.720 5.070 4.350 0.000 0.000 0.305 9 T C -1.002 173.308 174.700 -0.650 0.000 1.119 9 T CA -0.540 61.311 62.100 -0.415 0.000 1.008 9 T CB 1.038 69.822 68.868 -0.140 0.000 1.129 9 T HN 0.383 nan 8.240 nan 0.000 0.480 10 F N 0.721 120.664 119.950 -0.011 0.000 2.539 10 F HA 0.659 5.186 4.527 -0.000 0.000 0.318 10 F C 0.319 176.120 175.800 0.001 0.000 1.135 10 F CA -0.589 57.408 58.000 -0.006 0.000 0.915 10 F CB 2.639 41.627 39.000 -0.020 0.000 1.176 10 F HN 0.716 nan 8.300 nan 0.000 0.440 11 T N 1.562 116.233 114.554 0.196 0.000 2.893 11 T HA 0.869 5.219 4.350 0.000 0.000 0.291 11 T C -0.380 174.400 174.700 0.133 0.000 1.028 11 T CA -1.089 61.094 62.100 0.138 0.000 0.995 11 T CB 2.016 70.942 68.868 0.096 0.000 1.051 11 T HN 0.933 nan 8.240 nan 0.000 0.470 12 G N 1.242 110.124 108.800 0.136 0.000 2.716 12 G HA2 0.439 4.399 3.960 0.000 0.000 0.299 12 G HA3 0.439 4.399 3.960 0.000 0.000 0.299 12 G C -0.468 174.525 174.900 0.155 0.000 1.450 12 G CA -0.872 44.300 45.100 0.121 0.000 0.968 12 G HN 0.570 nan 8.290 nan 0.000 0.566 13 N N -0.368 118.409 118.700 0.129 0.000 2.693 13 N HA -0.234 4.506 4.740 0.000 0.000 0.249 13 N C 1.535 177.169 175.510 0.206 0.000 1.119 13 N CA 2.715 55.856 53.050 0.152 0.000 0.717 13 N CB -1.015 37.562 38.487 0.149 0.000 1.071 13 N HN 2.415 nan 8.380 nan 0.000 0.555 14 G N -2.209 106.677 108.800 0.143 0.000 2.141 14 G HA2 -0.336 3.624 3.960 0.000 0.000 0.242 14 G HA3 -0.336 3.624 3.960 0.000 0.000 0.242 14 G C -0.356 174.518 174.900 -0.045 0.000 0.982 14 G CA 0.505 45.635 45.100 0.050 0.000 0.662 14 G HN 0.471 nan 8.290 nan 0.000 0.527 15 Y N -0.089 120.259 120.300 0.080 0.000 2.485 15 Y HA 0.697 5.247 4.550 -0.000 0.000 0.345 15 Y C 0.454 176.397 175.900 0.072 0.000 0.998 15 Y CA -0.481 57.681 58.100 0.104 0.000 1.059 15 Y CB 2.542 41.076 38.460 0.123 0.000 1.234 15 Y HN 0.075 nan 8.280 nan 0.000 0.461 16 T N 2.437 117.101 114.554 0.184 0.000 2.881 16 T HA 0.528 4.878 4.350 0.000 0.000 0.290 16 T C -1.306 173.366 174.700 -0.047 0.000 1.000 16 T CA -0.640 61.507 62.100 0.078 0.000 0.978 16 T CB 1.332 70.232 68.868 0.054 0.000 0.997 16 T HN 0.277 nan 8.240 nan 0.000 0.443 17 V N 3.137 122.992 119.914 -0.098 0.000 2.417 17 V HA 0.647 4.767 4.120 0.000 0.000 0.291 17 V C -0.206 175.763 176.094 -0.208 0.000 1.024 17 V CA -0.512 61.588 62.300 -0.333 0.000 0.861 17 V CB 1.779 33.379 31.823 -0.371 0.000 0.985 17 V HN 0.991 nan 8.190 nan 0.000 0.436 18 S N 3.201 118.731 115.700 -0.284 0.000 2.526 18 S HA 0.372 4.842 4.470 0.000 0.000 0.293 18 S C 0.832 175.346 174.600 -0.143 0.000 1.092 18 S CA -0.680 57.425 58.200 -0.158 0.000 0.980 18 S CB 1.751 64.911 63.200 -0.067 0.000 1.048 18 S HN 0.819 nan 8.310 nan 0.000 0.483 19 N N 2.121 120.772 118.700 -0.083 0.000 2.109 19 N HA -0.077 4.663 4.740 0.000 0.000 0.188 19 N C 0.390 175.835 175.510 -0.108 0.000 1.034 19 N CA 0.476 53.488 53.050 -0.063 0.000 0.846 19 N CB -0.122 38.338 38.487 -0.044 0.000 1.010 19 N HN 0.860 nan 8.380 nan 0.000 0.425 20 N N 0.178 118.835 118.700 -0.071 0.000 2.725 20 N HA -0.162 4.578 4.740 0.000 0.000 0.251 20 N C -0.972 174.361 175.510 -0.294 0.000 1.031 20 N CA -0.220 52.826 53.050 -0.007 0.000 0.720 20 N CB -1.048 37.526 38.487 0.146 0.000 0.930 20 N HN 0.284 nan 8.380 nan 0.000 0.543 21 L N 1.516 122.422 121.223 -0.528 0.000 2.533 21 L HA 0.112 4.452 4.340 0.000 0.000 0.239 21 L C 1.901 178.406 176.870 -0.607 0.000 1.376 21 L CA -0.514 54.001 54.840 -0.543 0.000 1.240 21 L CB -0.934 40.934 42.059 -0.318 0.000 1.487 21 L HN 0.404 nan 8.230 nan 0.000 0.419 22 W N -0.092 120.948 121.300 -0.435 0.000 2.595 22 W HA 0.069 4.729 4.660 0.000 0.000 0.257 22 W C 0.842 177.232 176.519 -0.215 0.000 1.267 22 W CA 0.454 57.649 57.345 -0.250 0.000 1.300 22 W CB -0.284 29.205 29.460 0.047 0.000 1.120 22 W HN 0.444 nan 8.180 nan 0.000 0.618 23 G N 0.273 108.878 108.800 -0.325 0.000 3.502 23 G HA2 0.302 4.262 3.960 0.000 0.000 0.267 23 G HA3 0.302 4.262 3.960 0.000 0.000 0.267 23 G C 1.474 176.097 174.900 -0.461 0.000 1.090 23 G CA 0.280 45.186 45.100 -0.323 0.000 0.795 23 G HN 0.236 nan 8.290 nan 0.000 0.535 24 A N 0.805 123.388 122.820 -0.396 0.000 1.986 24 A HA -0.051 4.269 4.320 0.000 0.000 0.220 24 A C 2.446 179.972 177.584 -0.097 0.000 1.171 24 A CA 2.058 53.934 52.037 -0.268 0.000 0.640 24 A CB -0.346 18.638 19.000 -0.027 0.000 0.811 24 A HN 0.286 nan 8.150 nan 0.000 0.451 25 S N -0.461 115.199 115.700 -0.065 0.000 2.603 25 S HA 0.180 4.650 4.470 0.000 0.000 0.229 25 S C 1.765 176.348 174.600 -0.029 0.000 0.972 25 S CA 0.627 58.820 58.200 -0.011 0.000 0.935 25 S CB -0.172 63.036 63.200 0.014 0.000 0.769 25 S HN 0.765 nan 8.310 nan 0.000 0.536 26 A N 0.736 123.495 122.820 -0.101 0.000 2.169 26 A HA 0.572 4.892 4.320 0.000 0.000 0.212 26 A C 1.174 178.720 177.584 -0.064 0.000 1.153 26 A CA 0.777 52.754 52.037 -0.100 0.000 0.756 26 A CB -0.067 18.824 19.000 -0.181 0.000 0.813 26 A HN 0.534 nan 8.150 nan 0.000 0.471 27 G N -1.441 107.346 108.800 -0.022 0.000 2.604 27 G HA2 0.493 4.453 3.960 0.000 0.000 0.242 27 G HA3 0.493 4.453 3.960 0.000 0.000 0.242 27 G C -0.829 174.191 174.900 0.201 0.000 1.208 27 G CA 0.399 45.550 45.100 0.085 0.000 0.912 27 G HN 0.997 nan 8.290 nan 0.000 0.502 28 S N -1.549 114.327 115.700 0.294 0.000 2.546 28 S HA 0.942 5.412 4.470 0.000 0.000 0.274 28 S C 0.016 174.719 174.600 0.172 0.000 1.121 28 S CA 0.582 58.931 58.200 0.249 0.000 0.887 28 S CB 1.865 65.138 63.200 0.122 0.000 1.094 28 S HN 2.679 nan 8.310 nan 0.000 0.474 29 G N 0.916 109.646 108.800 -0.116 0.000 2.288 29 G HA2 0.416 4.376 3.960 0.000 0.000 0.227 29 G HA3 0.416 4.376 3.960 0.000 0.000 0.227 29 G C -1.426 172.970 174.900 -0.839 0.000 1.339 29 G CA -0.135 44.633 45.100 -0.553 0.000 1.057 29 G HN 1.964 nan 8.290 nan 0.000 0.470 30 F N -1.186 117.963 119.950 -1.336 0.000 2.686 30 F HA 0.876 5.403 4.527 0.000 0.000 0.311 30 F C -0.129 175.299 175.800 -0.619 0.000 1.128 30 F CA -0.518 57.002 58.000 -0.800 0.000 0.946 30 F CB 1.504 40.284 39.000 -0.365 0.000 1.336 30 F HN 1.406 nan 8.300 nan 0.000 0.457 31 G N 0.243 109.068 108.800 0.042 0.000 2.638 31 G HA2 0.607 4.567 3.960 0.000 0.000 0.302 31 G HA3 0.607 4.567 3.960 0.000 0.000 0.302 31 G C -2.190 172.902 174.900 0.320 0.000 1.365 31 G CA -0.958 44.270 45.100 0.214 0.000 0.987 31 G HN 0.964 nan 8.290 nan 0.000 0.495 32 c N 0.755 119.558 118.600 0.338 0.000 2.712 32 c HA 0.847 5.417 4.570 0.000 0.000 0.308 32 c C 0.179 174.404 174.090 0.226 0.000 1.201 32 c CA -0.731 55.747 56.329 0.248 0.000 1.554 32 c CB 0.944 43.591 42.510 0.229 0.000 2.117 32 c HN 0.898 nan 8.230 nan 0.000 0.480 33 V N 0.042 120.073 119.914 0.195 0.000 2.769 33 V HA 0.915 5.035 4.120 0.000 0.000 0.312 33 V C -0.464 175.700 176.094 0.116 0.000 1.061 33 V CA -0.165 62.257 62.300 0.203 0.000 0.931 33 V CB 1.760 33.720 31.823 0.227 0.000 1.010 33 V HN 0.847 nan 8.190 nan 0.000 0.433 34 T N 2.810 117.330 114.554 -0.057 0.000 2.881 34 T HA 0.559 4.909 4.350 0.000 0.000 0.291 34 T C -0.560 174.038 174.700 -0.170 0.000 0.990 34 T CA -0.345 61.602 62.100 -0.255 0.000 0.976 34 T CB 1.581 70.062 68.868 -0.644 0.000 0.970 34 T HN 0.701 nan 8.240 nan 0.000 0.438 35 V N 4.491 124.317 119.914 -0.147 0.000 2.432 35 V HA 0.208 4.328 4.120 0.000 0.000 0.275 35 V C 0.992 177.054 176.094 -0.053 0.000 1.043 35 V CA -0.088 62.183 62.300 -0.048 0.000 0.925 35 V CB 1.494 33.243 31.823 -0.123 0.000 0.985 35 V HN 0.835 nan 8.190 nan 0.000 0.466 36 V N 3.311 123.249 119.914 0.040 0.000 2.581 36 V HA 0.182 4.302 4.120 0.000 0.000 0.240 36 V C 0.771 176.882 176.094 0.028 0.000 1.054 36 V CA 1.223 63.547 62.300 0.040 0.000 1.076 36 V CB 0.838 32.714 31.823 0.089 0.000 0.748 36 V HN 0.811 nan 8.190 nan 0.000 0.474 37 S N -1.510 114.219 115.700 0.049 0.000 2.543 37 S HA 0.546 5.016 4.470 0.000 0.000 0.274 37 S C -0.878 173.734 174.600 0.020 0.000 1.149 37 S CA -0.574 57.641 58.200 0.025 0.000 0.866 37 S CB 1.640 64.851 63.200 0.019 0.000 1.111 37 S HN 0.144 nan 8.310 nan 0.000 0.457 38 L N 2.434 123.657 121.223 -0.000 0.000 3.014 38 L HA 0.384 4.724 4.340 0.000 0.000 0.263 38 L C 0.074 176.907 176.870 -0.061 0.000 1.207 38 L CA -0.134 54.686 54.840 -0.033 0.000 1.017 38 L CB 0.885 42.969 42.059 0.042 0.000 1.360 38 L HN 0.420 nan 8.230 nan 0.000 0.560 39 S N 0.554 116.228 115.700 -0.043 0.000 2.438 39 S HA 0.503 4.973 4.470 0.000 0.000 0.293 39 S C 1.062 175.626 174.600 -0.060 0.000 1.141 39 S CA 0.178 58.360 58.200 -0.030 0.000 1.080 39 S CB 1.367 64.565 63.200 -0.005 0.000 0.978 39 S HN 0.546 nan 8.310 nan 0.000 0.479 40 G N 2.139 110.904 108.800 -0.058 0.000 2.143 40 G HA2 0.122 4.082 3.960 0.000 0.000 0.248 40 G HA3 0.122 4.082 3.960 0.000 0.000 0.248 40 G C 0.544 175.358 174.900 -0.144 0.000 0.991 40 G CA 0.019 45.084 45.100 -0.058 0.000 0.689 40 G HN 1.581 nan 8.290 nan 0.000 0.522 41 G N -1.913 106.668 108.800 -0.365 0.000 2.347 41 G HA2 0.594 4.554 3.960 0.000 0.000 0.341 41 G HA3 0.594 4.554 3.960 0.000 0.000 0.341 41 G C -0.349 174.185 174.900 -0.609 0.000 1.287 41 G CA 0.716 45.415 45.100 -0.667 0.000 0.984 41 G HN 2.150 nan 8.290 nan 0.000 0.526 42 A N -0.475 122.158 122.820 -0.311 0.000 2.303 42 A HA 0.869 5.189 4.320 0.000 0.000 0.320 42 A C 0.165 177.952 177.584 0.338 0.000 1.192 42 A CA 0.483 52.563 52.037 0.071 0.000 0.821 42 A CB 1.556 20.730 19.000 0.290 0.000 1.188 42 A HN 2.001 nan 8.150 nan 0.000 0.492 43 S N 4.196 120.068 115.700 0.287 0.000 2.552 43 S HA 0.833 5.303 4.470 0.000 0.000 0.314 43 S C -0.958 173.856 174.600 0.357 0.000 1.099 43 S CA -0.440 57.920 58.200 0.267 0.000 1.070 43 S CB 0.291 63.569 63.200 0.132 0.000 0.998 43 S HN 1.089 nan 8.310 nan 0.000 0.474 44 W N 4.792 126.130 121.300 0.064 0.000 2.937 44 W HA 0.487 5.147 4.660 -0.000 0.000 0.360 44 W C -1.790 174.772 176.519 0.071 0.000 1.215 44 W CA -0.798 56.548 57.345 0.002 0.000 1.183 44 W CB 0.190 29.640 29.460 -0.016 0.000 1.458 44 W HN 0.791 nan 8.180 nan 0.000 0.574 45 H N 0.176 119.285 119.070 0.066 0.000 2.961 45 H HA 0.797 5.353 4.556 -0.000 0.000 0.371 45 H C -1.650 173.689 175.328 0.018 0.000 1.190 45 H CA -0.911 55.011 56.048 -0.209 0.000 1.138 45 H CB 1.676 31.350 29.762 -0.146 0.000 1.816 45 H HN 0.723 nan 8.280 nan 0.000 0.551 46 A N 2.256 125.088 122.820 0.020 0.000 2.318 46 A HA 0.515 4.835 4.320 0.000 0.000 0.324 46 A C -1.235 176.468 177.584 0.199 0.000 1.170 46 A CA -0.681 51.468 52.037 0.187 0.000 0.810 46 A CB 0.774 19.872 19.000 0.163 0.000 1.198 46 A HN 0.769 nan 8.150 nan 0.000 0.484 47 D N 2.112 122.671 120.400 0.266 0.000 2.780 47 D HA 0.738 5.378 4.640 0.000 0.000 0.242 47 D C -0.648 175.779 176.300 0.212 0.000 1.135 47 D CA 0.069 54.157 54.000 0.147 0.000 0.859 47 D CB 1.444 42.365 40.800 0.202 0.000 1.530 47 D HN 0.699 nan 8.370 nan 0.000 0.493 48 W N 0.957 122.174 121.300 -0.137 0.000 3.059 48 W HA 0.577 5.237 4.660 -0.000 0.000 0.329 48 W C -2.042 173.994 176.519 -0.806 0.000 1.246 48 W CA -0.933 56.028 57.345 -0.640 0.000 1.190 48 W CB 1.336 30.651 29.460 -0.242 0.000 1.423 48 W HN 0.372 nan 8.180 nan 0.000 0.571 49 Q N 1.136 120.306 119.800 -1.050 0.000 2.268 49 Q HA 0.450 4.790 4.340 0.000 0.000 0.266 49 Q C -2.393 173.188 176.000 -0.700 0.000 1.006 49 Q CA -0.142 55.323 55.803 -0.564 0.000 0.824 49 Q CB 2.514 30.975 28.738 -0.463 0.000 1.306 49 Q HN 0.491 nan 8.270 nan 0.000 0.424 50 W N 1.500 122.859 121.300 0.099 0.000 3.022 50 W HA 0.707 5.367 4.660 0.000 0.000 0.335 50 W C -0.581 175.959 176.519 0.035 0.000 1.133 50 W CA -0.500 56.850 57.345 0.007 0.000 1.219 50 W CB 2.700 32.106 29.460 -0.091 0.000 1.409 50 W HN 0.448 nan 8.180 nan 0.000 0.507 51 S N 0.840 116.713 115.700 0.289 0.000 2.588 51 S HA 0.857 5.327 4.470 0.000 0.000 0.275 51 S C -0.171 174.525 174.600 0.160 0.000 1.130 51 S CA -0.080 58.228 58.200 0.181 0.000 0.855 51 S CB 1.748 65.017 63.200 0.115 0.000 1.116 51 S HN 1.160 nan 8.310 nan 0.000 0.472 52 G N 0.112 108.978 108.800 0.108 0.000 2.758 52 G HA2 0.372 4.332 3.960 0.000 0.000 0.686 52 G HA3 0.372 4.332 3.960 0.000 0.000 0.686 52 G C 0.540 175.474 174.900 0.058 0.000 1.389 52 G CA -0.058 45.089 45.100 0.078 0.000 0.845 52 G HN 2.105 nan 8.290 nan 0.000 0.572 53 G N -0.247 108.576 108.800 0.039 0.000 2.359 53 G HA2 0.043 4.003 3.960 0.000 0.000 0.298 53 G HA3 0.043 4.003 3.960 0.000 0.000 0.298 53 G C 0.988 175.919 174.900 0.051 0.000 1.030 53 G CA 1.338 46.450 45.100 0.020 0.000 1.149 53 G HN 1.969 nan 8.290 nan 0.000 0.512 54 Q N 0.197 120.037 119.800 0.068 0.000 2.156 54 Q HA -0.157 4.183 4.340 0.000 0.000 0.211 54 Q C 1.792 177.878 176.000 0.143 0.000 0.995 54 Q CA 2.409 58.264 55.803 0.087 0.000 0.877 54 Q CB -0.080 28.691 28.738 0.054 0.000 0.920 54 Q HN 0.630 nan 8.270 nan 0.000 0.416 55 N N 0.333 119.123 118.700 0.149 0.000 2.338 55 N HA 0.158 4.898 4.740 0.000 0.000 0.251 55 N C -1.171 174.546 175.510 0.346 0.000 1.199 55 N CA -0.010 53.176 53.050 0.226 0.000 0.879 55 N CB 0.291 38.831 38.487 0.089 0.000 1.159 55 N HN 0.292 nan 8.380 nan 0.000 0.514 56 N N -0.125 118.705 118.700 0.217 0.000 2.392 56 N HA 0.277 5.017 4.740 0.000 0.000 0.283 56 N C -0.440 174.792 175.510 -0.464 0.000 1.003 56 N CA -0.534 52.496 53.050 -0.032 0.000 0.892 56 N CB 2.412 40.859 38.487 -0.066 0.000 1.193 56 N HN -0.226 nan 8.380 nan 0.000 0.487 57 V N 3.030 122.516 119.914 -0.713 0.000 2.673 57 V HA -0.040 4.080 4.120 0.000 0.000 0.303 57 V C 1.232 176.716 176.094 -1.016 0.000 1.046 57 V CA 0.381 61.983 62.300 -1.163 0.000 1.126 57 V CB 0.779 32.114 31.823 -0.813 0.000 0.934 57 V HN 0.727 nan 8.190 nan 0.000 0.487 58 K N 2.465 122.110 120.400 -1.259 0.000 2.334 58 K HA 0.199 4.519 4.320 0.000 0.000 0.195 58 K C 0.551 176.315 176.600 -1.394 0.000 1.045 58 K CA 0.685 56.127 56.287 -1.408 0.000 1.004 58 K CB 0.456 31.630 32.500 -2.209 0.000 0.837 58 K HN 0.893 nan 8.250 nan 0.000 0.510 59 S N -1.055 113.785 115.700 -1.434 0.000 2.645 59 S HA 0.331 4.801 4.470 0.000 0.000 0.268 59 S C -1.836 172.161 174.600 -1.006 0.000 1.110 59 S CA -0.978 56.458 58.200 -1.275 0.000 0.823 59 S CB 0.757 63.506 63.200 -0.753 0.000 1.091 59 S HN 0.100 nan 8.310 nan 0.000 0.466 60 Y N 1.479 121.303 120.300 -0.794 0.000 2.513 60 Y HA 0.418 4.968 4.550 -0.000 0.000 0.341 60 Y C -0.477 175.311 175.900 -0.187 0.000 1.075 60 Y CA -0.408 57.472 58.100 -0.367 0.000 1.190 60 Y CB 0.557 38.996 38.460 -0.034 0.000 1.111 60 Y HN 0.801 nan 8.280 nan 0.000 0.644 61 Q N 4.541 124.138 119.800 -0.338 0.000 2.263 61 Q HA 0.173 4.513 4.340 0.000 0.000 0.289 61 Q C -0.211 175.531 176.000 -0.430 0.000 1.061 61 Q CA 0.716 56.372 55.803 -0.245 0.000 0.927 61 Q CB 0.445 29.183 28.738 -0.001 0.000 1.154 61 Q HN 0.750 nan 8.270 nan 0.000 0.378 62 N N -0.426 117.919 118.700 -0.591 0.000 2.823 62 N HA 0.285 5.025 4.740 0.000 0.000 0.251 62 N C -1.540 173.382 175.510 -0.980 0.000 1.392 62 N CA -0.745 51.837 53.050 -0.780 0.000 0.864 62 N CB 1.464 39.351 38.487 -0.999 0.000 1.481 62 N HN 0.447 nan 8.380 nan 0.000 0.508 63 S N -0.663 114.512 115.700 -0.875 0.000 2.509 63 S HA 0.608 5.078 4.470 0.000 0.000 0.297 63 S C -0.367 173.982 174.600 -0.417 0.000 1.118 63 S CA -0.568 57.233 58.200 -0.665 0.000 1.074 63 S CB 1.703 64.600 63.200 -0.505 0.000 1.038 63 S HN 0.808 nan 8.310 nan 0.000 0.498 64 Q N 1.194 120.992 119.800 -0.004 0.000 2.511 64 Q HA 0.689 5.029 4.340 0.000 0.000 0.289 64 Q C -1.085 175.066 176.000 0.251 0.000 1.021 64 Q CA -1.258 54.672 55.803 0.213 0.000 0.785 64 Q CB 1.333 30.162 28.738 0.153 0.000 1.472 64 Q HN 0.867 nan 8.270 nan 0.000 0.411 65 I N -1.113 119.557 120.570 0.166 0.000 2.566 65 I HA 0.818 4.988 4.170 0.000 0.000 0.303 65 I C -0.021 176.085 176.117 -0.018 0.000 0.983 65 I CA -1.135 60.072 61.300 -0.155 0.000 1.235 65 I CB 1.589 39.399 38.000 -0.316 0.000 1.386 65 I HN 0.777 nan 8.210 nan 0.000 0.494 66 A N 6.051 128.834 122.820 -0.062 0.000 2.462 66 A HA 0.547 4.867 4.320 0.000 0.000 0.243 66 A C -0.062 177.544 177.584 0.037 0.000 1.076 66 A CA -0.096 51.948 52.037 0.013 0.000 0.773 66 A CB -0.113 18.892 19.000 0.007 0.000 1.010 66 A HN 0.743 nan 8.150 nan 0.000 0.493 67 I N 3.947 124.560 120.570 0.072 0.000 2.782 67 I HA 0.198 4.368 4.170 0.000 0.000 0.279 67 I C -1.835 174.322 176.117 0.067 0.000 1.247 67 I CA -1.221 60.131 61.300 0.086 0.000 1.062 67 I CB 1.631 39.710 38.000 0.131 0.000 1.421 67 I HN 0.476 nan 8.210 nan 0.000 0.558 68 P HA -0.095 nan 4.420 nan 0.000 0.218 68 P C 0.029 177.352 177.300 0.037 0.000 1.149 68 P CA 1.273 64.396 63.100 0.038 0.000 0.817 68 P CB 0.186 31.904 31.700 0.031 0.000 0.785 69 Q N 0.546 120.374 119.800 0.048 0.000 2.357 69 Q HA 0.219 4.559 4.340 0.000 0.000 0.266 69 Q C -0.305 175.742 176.000 0.078 0.000 1.021 69 Q CA -0.564 55.270 55.803 0.052 0.000 0.784 69 Q CB 1.479 30.247 28.738 0.050 0.000 1.243 69 Q HN 0.055 nan 8.270 nan 0.000 0.465 70 K N 3.384 123.830 120.400 0.077 0.000 2.383 70 K HA 0.233 4.553 4.320 0.000 0.000 0.286 70 K C 0.513 177.269 176.600 0.259 0.000 1.051 70 K CA -0.010 56.356 56.287 0.133 0.000 0.974 70 K CB 0.821 33.351 32.500 0.049 0.000 0.968 70 K HN 0.614 nan 8.250 nan 0.000 0.475 71 R N -0.409 120.246 120.500 0.259 0.000 2.854 71 R HA 0.440 4.780 4.340 0.000 0.000 0.271 71 R C -0.269 176.032 176.300 0.001 0.000 0.994 71 R CA -0.870 55.350 56.100 0.201 0.000 0.945 71 R CB 0.504 30.851 30.300 0.079 0.000 1.194 71 R HN 0.511 nan 8.270 nan 0.000 0.476 72 T N -1.282 113.104 114.554 -0.279 0.000 2.926 72 T HA 0.058 4.408 4.350 0.000 0.000 0.307 72 T C 1.495 176.021 174.700 -0.290 0.000 1.059 72 T CA -0.749 61.060 62.100 -0.485 0.000 1.122 72 T CB 1.080 69.629 68.868 -0.530 0.000 0.972 72 T HN 0.364 nan 8.240 nan 0.000 0.545 73 V N 2.279 121.994 119.914 -0.333 0.000 2.287 73 V HA -0.176 3.944 4.120 0.000 0.000 0.248 73 V C 2.790 178.748 176.094 -0.226 0.000 1.053 73 V CA 2.120 64.206 62.300 -0.357 0.000 1.027 73 V CB -1.094 30.436 31.823 -0.489 0.000 0.646 73 V HN 0.860 nan 8.190 nan 0.000 0.447 74 N N 0.459 119.043 118.700 -0.194 0.000 2.289 74 N HA -0.127 4.613 4.740 0.000 0.000 0.184 74 N C 1.971 177.420 175.510 -0.101 0.000 1.016 74 N CA 1.514 54.488 53.050 -0.127 0.000 0.872 74 N CB -0.243 38.172 38.487 -0.121 0.000 0.973 74 N HN 0.653 nan 8.380 nan 0.000 0.433 75 S N -0.764 114.867 115.700 -0.115 0.000 2.489 75 S HA 0.083 4.553 4.470 0.000 0.000 0.228 75 S C 0.761 175.330 174.600 -0.051 0.000 0.995 75 S CA -0.054 58.101 58.200 -0.075 0.000 0.934 75 S CB -0.191 62.965 63.200 -0.072 0.000 0.771 75 S HN 0.155 nan 8.310 nan 0.000 0.522 76 I N 3.149 123.682 120.570 -0.061 0.000 2.416 76 I HA 0.125 4.295 4.170 0.000 0.000 0.288 76 I C 1.465 177.573 176.117 -0.015 0.000 1.051 76 I CA -0.313 60.969 61.300 -0.030 0.000 1.375 76 I CB 1.517 39.493 38.000 -0.040 0.000 1.407 76 I HN 0.310 nan 8.210 nan 0.000 0.516 77 S N 3.413 119.113 115.700 0.001 0.000 2.388 77 S HA 0.027 4.497 4.470 0.000 0.000 0.223 77 S C 0.672 175.282 174.600 0.018 0.000 1.034 77 S CA 0.300 58.503 58.200 0.005 0.000 0.963 77 S CB -0.033 63.171 63.200 0.006 0.000 0.827 77 S HN 0.728 nan 8.310 nan 0.000 0.481 78 S N -0.163 115.557 115.700 0.033 0.000 2.550 78 S HA 0.699 5.169 4.470 0.000 0.000 0.270 78 S C -1.022 173.630 174.600 0.087 0.000 1.145 78 S CA -1.009 57.221 58.200 0.050 0.000 0.852 78 S CB 1.355 64.578 63.200 0.039 0.000 1.119 78 S HN 0.221 nan 8.310 nan 0.000 0.465 79 M N 2.192 121.865 119.600 0.120 0.000 2.693 79 M HA 0.330 4.810 4.480 0.000 0.000 0.224 79 M C -2.780 173.667 176.300 0.245 0.000 1.149 79 M CA -1.564 53.868 55.300 0.221 0.000 0.622 79 M CB 1.614 34.318 32.600 0.173 0.000 1.443 79 M HN 0.471 nan 8.290 nan 0.000 0.431 80 P HA 0.196 nan 4.420 nan 0.000 0.272 80 P C -0.292 177.057 177.300 0.083 0.000 1.223 80 P CA 0.264 63.419 63.100 0.091 0.000 0.784 80 P CB 1.495 33.214 31.700 0.032 0.000 0.923 81 T N -0.128 114.458 114.554 0.055 0.000 2.885 81 T HA 0.570 4.920 4.350 0.000 0.000 0.322 81 T C -1.361 173.358 174.700 0.032 0.000 1.387 81 T CA -0.379 61.733 62.100 0.020 0.000 1.041 81 T CB 1.164 70.176 68.868 0.241 0.000 1.287 81 T HN 0.623 nan 8.240 nan 0.000 0.491 82 T N 0.408 114.950 114.554 -0.020 0.000 2.900 82 T HA 0.887 5.237 4.350 0.000 0.000 0.295 82 T C -0.828 173.956 174.700 0.139 0.000 1.044 82 T CA -0.651 61.489 62.100 0.067 0.000 0.995 82 T CB 1.693 70.564 68.868 0.005 0.000 1.072 82 T HN 1.165 nan 8.240 nan 0.000 0.473 83 A N 1.305 124.299 122.820 0.290 0.000 2.427 83 A HA 0.797 5.117 4.320 0.000 0.000 0.298 83 A C -0.434 177.357 177.584 0.345 0.000 1.036 83 A CA -0.790 51.428 52.037 0.302 0.000 0.701 83 A CB 1.783 20.893 19.000 0.183 0.000 1.250 83 A HN 1.152 nan 8.150 nan 0.000 0.412 84 S N 4.041 119.923 115.700 0.302 0.000 2.756 84 S HA 0.800 5.270 4.470 0.000 0.000 0.303 84 S C -0.980 173.777 174.600 0.262 0.000 1.135 84 S CA -0.432 57.882 58.200 0.190 0.000 1.066 84 S CB 0.318 63.582 63.200 0.106 0.000 1.008 84 S HN 1.256 nan 8.310 nan 0.000 0.482 85 W N 2.549 123.916 121.300 0.112 0.000 3.042 85 W HA 0.775 5.435 4.660 -0.000 0.000 0.342 85 W C -1.352 175.194 176.519 0.044 0.000 1.240 85 W CA -1.017 56.362 57.345 0.057 0.000 1.166 85 W CB 0.681 30.211 29.460 0.117 0.000 1.469 85 W HN 0.722 nan 8.180 nan 0.000 0.579 86 S N 0.364 116.222 115.700 0.264 0.000 2.556 86 S HA 0.663 5.133 4.470 0.000 0.000 0.271 86 S C -2.231 172.522 174.600 0.256 0.000 1.135 86 S CA -0.621 57.675 58.200 0.160 0.000 0.858 86 S CB 2.756 65.958 63.200 0.005 0.000 1.114 86 S HN 0.457 nan 8.310 nan 0.000 0.468 87 Y N 1.685 122.132 120.300 0.245 0.000 2.364 87 Y HA 0.701 5.251 4.550 -0.000 0.000 0.340 87 Y C 0.246 176.123 175.900 -0.037 0.000 0.975 87 Y CA -0.240 57.885 58.100 0.041 0.000 1.089 87 Y CB 2.169 40.516 38.460 -0.189 0.000 1.192 87 Y HN 1.096 nan 8.280 nan 0.000 0.454 88 S N 2.171 117.977 115.700 0.177 0.000 2.632 88 S HA 1.018 5.488 4.470 0.000 0.000 0.289 88 S C -0.241 174.356 174.600 -0.005 0.000 1.115 88 S CA -0.119 58.117 58.200 0.059 0.000 0.889 88 S CB 2.337 65.531 63.200 -0.010 0.000 1.116 88 S HN 1.335 nan 8.310 nan 0.000 0.486 89 G N 0.218 108.979 108.800 -0.064 0.000 2.356 89 G HA2 0.401 4.361 3.960 0.000 0.000 0.266 89 G HA3 0.401 4.361 3.960 0.000 0.000 0.266 89 G C -1.259 173.577 174.900 -0.107 0.000 1.312 89 G CA -0.099 44.913 45.100 -0.148 0.000 0.922 89 G HN 1.419 nan 8.290 nan 0.000 0.480 90 S N 0.179 115.800 115.700 -0.133 0.000 2.594 90 S HA 0.545 5.015 4.470 0.000 0.000 0.296 90 S C 0.139 174.713 174.600 -0.043 0.000 1.124 90 S CA 0.070 58.229 58.200 -0.069 0.000 1.011 90 S CB 0.538 63.700 63.200 -0.064 0.000 1.016 90 S HN 1.193 nan 8.310 nan 0.000 0.485 91 N N 2.550 121.251 118.700 0.002 0.000 2.688 91 N HA -0.160 4.580 4.740 0.000 0.000 0.258 91 N C -0.568 174.979 175.510 0.062 0.000 1.016 91 N CA 0.825 53.897 53.050 0.036 0.000 0.747 91 N CB -1.241 37.268 38.487 0.038 0.000 0.895 91 N HN 0.700 nan 8.380 nan 0.000 0.543 92 I N 0.848 121.445 120.570 0.046 0.000 2.505 92 I HA 0.012 4.182 4.170 0.000 0.000 0.287 92 I C 0.974 177.165 176.117 0.123 0.000 1.104 92 I CA 0.396 61.725 61.300 0.048 0.000 1.387 92 I CB 0.363 38.236 38.000 -0.211 0.000 1.404 92 I HN -0.116 nan 8.210 nan 0.000 0.528 93 R N 6.137 126.745 120.500 0.180 0.000 2.352 93 R HA 0.770 5.110 4.340 0.000 0.000 0.304 93 R C -0.879 175.492 176.300 0.118 0.000 1.104 93 R CA -0.403 55.759 56.100 0.103 0.000 0.991 93 R CB 1.580 31.921 30.300 0.069 0.000 1.140 93 R HN 0.784 nan 8.270 nan 0.000 0.540 94 A N 2.371 125.227 122.820 0.060 0.000 2.586 94 A HA 0.419 4.739 4.320 0.000 0.000 0.291 94 A C -1.580 175.989 177.584 -0.026 0.000 1.062 94 A CA -1.068 50.971 52.037 0.003 0.000 0.666 94 A CB 1.409 20.343 19.000 -0.109 0.000 1.281 94 A HN 0.675 nan 8.150 nan 0.000 0.421 95 N N -0.750 117.857 118.700 -0.155 0.000 2.525 95 N HA 0.712 5.452 4.740 0.000 0.000 0.288 95 N C -1.285 174.063 175.510 -0.269 0.000 1.242 95 N CA -0.730 52.159 53.050 -0.268 0.000 0.905 95 N CB 1.564 39.513 38.487 -0.898 0.000 1.258 95 N HN 0.566 nan 8.380 nan 0.000 0.551 96 V N -0.883 118.832 119.914 -0.332 0.000 2.443 96 V HA 0.875 4.995 4.120 0.000 0.000 0.293 96 V C -0.664 175.144 176.094 -0.476 0.000 1.021 96 V CA -0.589 61.358 62.300 -0.589 0.000 0.848 96 V CB 0.332 31.536 31.823 -1.032 0.000 0.998 96 V HN 1.118 nan 8.190 nan 0.000 0.424 97 A N 3.953 126.430 122.820 -0.572 0.000 2.574 97 A HA 0.824 5.144 4.320 0.000 0.000 0.297 97 A C -1.597 175.888 177.584 -0.164 0.000 1.062 97 A CA -0.568 51.312 52.037 -0.262 0.000 0.686 97 A CB 1.125 19.868 19.000 -0.428 0.000 1.285 97 A HN 0.604 nan 8.150 nan 0.000 0.403 98 Y N 0.733 121.128 120.300 0.159 0.000 2.336 98 Y HA 0.463 5.013 4.550 0.000 0.000 0.331 98 Y C 0.357 176.289 175.900 0.054 0.000 1.211 98 Y CA 0.838 59.093 58.100 0.257 0.000 1.346 98 Y CB 0.999 39.630 38.460 0.285 0.000 1.271 98 Y HN 0.691 nan 8.280 nan 0.000 0.538 99 D N 2.033 122.549 120.400 0.195 0.000 2.936 99 D HA 0.531 5.171 4.640 0.000 0.000 0.238 99 D C -1.909 174.320 176.300 -0.118 0.000 1.248 99 D CA -0.409 53.511 54.000 -0.134 0.000 0.903 99 D CB 1.073 41.582 40.800 -0.485 0.000 1.544 99 D HN 0.309 nan 8.370 nan 0.000 0.543 100 L N 3.438 124.522 121.223 -0.232 0.000 2.438 100 L HA 0.554 4.894 4.340 0.000 0.000 0.270 100 L C -0.945 175.814 176.870 -0.185 0.000 0.972 100 L CA -0.630 54.134 54.840 -0.128 0.000 0.831 100 L CB 1.459 43.545 42.059 0.045 0.000 1.273 100 L HN 0.245 nan 8.230 nan 0.000 0.405 101 F N 0.526 120.599 119.950 0.205 0.000 2.404 101 F HA 0.756 5.283 4.527 -0.000 0.000 0.339 101 F C 0.813 176.734 175.800 0.201 0.000 1.105 101 F CA -0.719 57.385 58.000 0.174 0.000 1.087 101 F CB 1.931 40.992 39.000 0.102 0.000 1.143 101 F HN 0.469 nan 8.300 nan 0.000 0.491 102 T N -0.070 114.741 114.554 0.428 0.000 2.916 102 T HA 0.955 5.305 4.350 0.000 0.000 0.292 102 T C -0.888 173.976 174.700 0.274 0.000 1.055 102 T CA -0.772 61.534 62.100 0.343 0.000 1.009 102 T CB 1.975 71.073 68.868 0.382 0.000 1.118 102 T HN 1.001 nan 8.240 nan 0.000 0.497 103 A N 0.437 123.388 122.820 0.219 0.000 2.606 103 A HA 0.870 5.190 4.320 0.000 0.000 0.293 103 A C 0.907 178.639 177.584 0.247 0.000 1.082 103 A CA -0.433 51.700 52.037 0.160 0.000 0.685 103 A CB 0.745 19.719 19.000 -0.044 0.000 1.284 103 A HN 1.512 nan 8.150 nan 0.000 0.408 104 A N 0.595 123.544 122.820 0.216 0.000 2.014 104 A HA 0.060 4.380 4.320 0.000 0.000 0.218 104 A C 0.953 178.675 177.584 0.230 0.000 1.163 104 A CA 1.561 53.742 52.037 0.240 0.000 0.652 104 A CB -0.419 18.676 19.000 0.158 0.000 0.808 104 A HN 0.851 nan 8.150 nan 0.000 0.449 105 N N 0.600 119.380 118.700 0.134 0.000 2.437 105 N HA 0.195 4.935 4.740 0.000 0.000 0.243 105 N C -1.903 173.559 175.510 -0.080 0.000 1.041 105 N CA -2.385 50.680 53.050 0.026 0.000 0.940 105 N CB 1.257 39.784 38.487 0.067 0.000 1.133 105 N HN 0.051 nan 8.380 nan 0.000 0.506 106 P HA -0.033 nan 4.420 nan 0.000 0.234 106 P C -0.224 176.953 177.300 -0.204 0.000 1.167 106 P CA 0.787 63.585 63.100 -0.504 0.000 0.763 106 P CB 0.425 31.547 31.700 -0.963 0.000 0.835 107 N N -1.084 117.537 118.700 -0.133 0.000 2.235 107 N HA -0.012 4.728 4.740 0.000 0.000 0.209 107 N C 0.681 176.155 175.510 -0.060 0.000 1.122 107 N CA -0.091 52.905 53.050 -0.089 0.000 0.845 107 N CB -0.402 38.027 38.487 -0.096 0.000 1.004 107 N HN 0.331 nan 8.380 nan 0.000 0.499 108 H N 1.891 120.896 119.070 -0.108 0.000 2.871 108 H HA 0.019 4.575 4.556 0.000 0.000 0.355 108 H C 0.396 175.626 175.328 -0.164 0.000 1.092 108 H CA 0.003 55.983 56.048 -0.115 0.000 1.420 108 H CB 1.331 31.050 29.762 -0.072 0.000 1.400 108 H HN -0.129 nan 8.280 nan 0.000 0.604 109 V N 2.833 122.566 119.914 -0.302 0.000 2.763 109 V HA 0.004 4.124 4.120 0.000 0.000 0.306 109 V C 1.388 177.380 176.094 -0.171 0.000 1.059 109 V CA 0.348 62.431 62.300 -0.362 0.000 1.138 109 V CB 0.420 31.775 31.823 -0.779 0.000 0.940 109 V HN 0.916 nan 8.190 nan 0.000 0.489 110 T N 0.427 114.868 114.554 -0.188 0.000 3.129 110 T HA 0.013 4.363 4.350 0.000 0.000 0.251 110 T C 0.986 175.753 174.700 0.112 0.000 1.117 110 T CA 1.025 63.142 62.100 0.028 0.000 1.034 110 T CB -0.637 68.293 68.868 0.103 0.000 0.968 110 T HN 1.069 nan 8.240 nan 0.000 0.526 111 Y N 1.719 122.023 120.300 0.007 0.000 2.461 111 Y HA 0.606 5.156 4.550 0.000 0.000 0.277 111 Y C 0.469 175.934 175.900 -0.724 0.000 1.182 111 Y CA -1.501 56.543 58.100 -0.094 0.000 1.276 111 Y CB -0.752 37.686 38.460 -0.036 0.000 1.087 111 Y HN 0.423 nan 8.280 nan 0.000 0.519 112 S N -1.767 113.523 115.700 -0.682 0.000 2.661 112 S HA 0.910 5.380 4.470 0.000 0.000 0.268 112 S C -0.341 173.857 174.600 -0.671 0.000 1.162 112 S CA -0.302 57.272 58.200 -1.043 0.000 0.817 112 S CB 1.529 64.517 63.200 -0.352 0.000 1.141 112 S HN 0.838 nan 8.310 nan 0.000 0.477 113 G N -0.143 108.336 108.800 -0.536 0.000 2.588 113 G HA2 0.501 4.461 3.960 0.000 0.000 0.281 113 G HA3 0.501 4.461 3.960 0.000 0.000 0.281 113 G C -1.111 173.608 174.900 -0.301 0.000 1.223 113 G CA -0.138 44.586 45.100 -0.627 0.000 0.871 113 G HN 0.539 nan 8.290 nan 0.000 0.492 114 D N -1.042 119.296 120.400 -0.103 0.000 2.216 114 D HA 0.213 4.853 4.640 0.000 0.000 0.208 114 D C -0.273 175.967 176.300 -0.101 0.000 0.960 114 D CA 1.252 55.228 54.000 -0.040 0.000 0.861 114 D CB 0.248 41.112 40.800 0.106 0.000 0.985 114 D HN 0.222 nan 8.370 nan 0.000 0.493 115 Y N -0.275 120.146 120.300 0.201 0.000 2.545 115 Y HA 0.371 4.921 4.550 0.000 0.000 0.348 115 Y C -0.276 175.809 175.900 0.308 0.000 1.002 115 Y CA -1.080 57.189 58.100 0.282 0.000 1.039 115 Y CB 2.120 40.849 38.460 0.447 0.000 1.271 115 Y HN -0.364 nan 8.280 nan 0.000 0.467 116 E N 2.356 122.809 120.200 0.421 0.000 2.218 116 E HA 0.485 4.835 4.350 0.000 0.000 0.263 116 E C -2.104 174.619 176.600 0.205 0.000 0.879 116 E CA -0.943 55.641 56.400 0.306 0.000 0.762 116 E CB 1.602 31.467 29.700 0.275 0.000 1.166 116 E HN 0.549 nan 8.360 nan 0.000 0.415 117 L N 5.479 126.756 121.223 0.089 0.000 2.296 117 L HA 0.530 4.870 4.340 0.000 0.000 0.286 117 L C -1.288 175.561 176.870 -0.035 0.000 1.023 117 L CA -0.188 54.650 54.840 -0.003 0.000 0.812 117 L CB 1.154 43.045 42.059 -0.280 0.000 1.223 117 L HN 0.654 nan 8.230 nan 0.000 0.421 118 M N 6.321 125.959 119.600 0.062 0.000 2.535 118 M HA 0.515 4.995 4.480 0.000 0.000 0.314 118 M C -1.146 175.246 176.300 0.153 0.000 1.153 118 M CA -0.477 54.906 55.300 0.138 0.000 0.924 118 M CB 2.333 35.123 32.600 0.318 0.000 1.710 118 M HN 0.451 nan 8.290 nan 0.000 0.451 119 I N 1.890 122.562 120.570 0.170 0.000 2.493 119 I HA 0.254 4.424 4.170 0.000 0.000 0.279 119 I C -1.510 174.876 176.117 0.449 0.000 1.045 119 I CA -0.312 61.012 61.300 0.039 0.000 1.106 119 I CB 1.132 38.821 38.000 -0.518 0.000 1.216 119 I HN 0.594 nan 8.210 nan 0.000 0.459 120 W N 6.958 128.394 121.300 0.227 0.000 2.416 120 W HA 0.347 5.007 4.660 0.000 0.000 0.318 120 W C 0.915 177.643 176.519 0.349 0.000 1.150 120 W CA -0.849 56.633 57.345 0.229 0.000 1.392 120 W CB 0.219 29.781 29.460 0.170 0.000 1.311 120 W HN 0.488 nan 8.180 nan 0.000 0.436 121 L N 2.763 124.277 121.223 0.485 0.000 2.291 121 L HA 0.143 4.483 4.340 0.000 0.000 0.214 121 L C 1.299 178.482 176.870 0.521 0.000 1.120 121 L CA 0.706 55.845 54.840 0.498 0.000 0.799 121 L CB -0.521 41.882 42.059 0.573 0.000 0.925 121 L HN 0.444 nan 8.230 nan 0.000 0.446 122 G N -0.104 108.916 108.800 0.368 0.000 2.659 122 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 122 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 122 G C -1.503 173.613 174.900 0.359 0.000 1.369 122 G CA -0.366 44.987 45.100 0.422 0.000 0.937 122 G HN -0.133 nan 8.290 nan 0.000 0.485 123 K N 1.071 121.677 120.400 0.344 0.000 2.652 123 K HA 0.441 4.761 4.320 0.000 0.000 0.249 123 K C -1.885 174.800 176.600 0.143 0.000 0.986 123 K CA -0.671 55.799 56.287 0.305 0.000 0.867 123 K CB 1.426 34.127 32.500 0.336 0.000 1.201 123 K HN 0.454 nan 8.250 nan 0.000 0.450 124 Y N 1.960 122.282 120.300 0.036 0.000 2.335 124 Y HA 0.541 5.091 4.550 0.000 0.000 0.338 124 Y C 0.848 176.729 175.900 -0.032 0.000 0.977 124 Y CA 0.599 58.692 58.100 -0.011 0.000 1.114 124 Y CB 2.126 40.526 38.460 -0.099 0.000 1.182 124 Y HN 0.907 nan 8.280 nan 0.000 0.463 125 G N 2.760 111.600 108.800 0.067 0.000 2.725 125 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 125 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 125 G C -0.317 174.567 174.900 -0.027 0.000 1.357 125 G CA -0.198 44.913 45.100 0.018 0.000 0.866 125 G HN 0.797 nan 8.290 nan 0.000 0.548 126 D N -0.117 120.248 120.400 -0.057 0.000 2.434 126 D HA 0.227 4.867 4.640 0.000 0.000 0.232 126 D C 1.461 177.677 176.300 -0.141 0.000 1.166 126 D CA 0.175 54.132 54.000 -0.072 0.000 0.830 126 D CB -0.731 40.039 40.800 -0.051 0.000 0.960 126 D HN 1.087 nan 8.370 nan 0.000 0.497 127 I N -2.275 118.162 120.570 -0.222 0.000 2.754 127 I HA 0.475 4.645 4.170 0.000 0.000 0.285 127 I C 0.521 176.495 176.117 -0.237 0.000 1.166 127 I CA -0.610 60.420 61.300 -0.450 0.000 1.417 127 I CB 0.893 38.419 38.000 -0.791 0.000 1.382 127 I HN -0.048 nan 8.210 nan 0.000 0.588 128 G N 4.944 113.598 108.800 -0.243 0.000 2.343 128 G HA2 0.634 4.594 3.960 0.000 0.000 0.319 128 G HA3 0.634 4.594 3.960 0.000 0.000 0.319 128 G C -2.611 172.252 174.900 -0.062 0.000 1.126 128 G CA -1.327 43.692 45.100 -0.134 0.000 0.889 128 G HN 0.543 nan 8.290 nan 0.000 0.457 129 P HA 0.197 nan 4.420 nan 0.000 0.272 129 P C 0.279 177.433 177.300 -0.243 0.000 1.240 129 P CA -0.480 62.319 63.100 -0.501 0.000 0.791 129 P CB 0.912 31.655 31.700 -1.594 0.000 0.978 130 I N 0.797 121.322 120.570 -0.076 0.000 2.618 130 I HA 0.238 4.408 4.170 0.000 0.000 0.284 130 I C 1.458 177.541 176.117 -0.058 0.000 1.146 130 I CA 1.052 62.333 61.300 -0.031 0.000 1.425 130 I CB -0.744 37.254 38.000 -0.004 0.000 1.383 130 I HN 0.703 nan 8.210 nan 0.000 0.562 131 G N 5.129 113.914 108.800 -0.025 0.000 2.498 131 G HA2 -0.198 3.762 3.960 0.000 0.000 0.245 131 G HA3 -0.198 3.762 3.960 0.000 0.000 0.245 131 G C -0.352 174.620 174.900 0.120 0.000 1.204 131 G CA -0.097 44.994 45.100 -0.015 0.000 0.933 131 G HN 0.993 nan 8.290 nan 0.000 0.574 132 S N -1.378 114.395 115.700 0.122 0.000 2.568 132 S HA 0.755 5.225 4.470 0.000 0.000 0.293 132 S C -0.090 174.462 174.600 -0.080 0.000 1.089 132 S CA 0.686 58.945 58.200 0.099 0.000 0.945 132 S CB 1.912 65.140 63.200 0.047 0.000 1.077 132 S HN 2.118 nan 8.310 nan 0.000 0.485 133 S N 0.810 116.309 115.700 -0.336 0.000 2.549 133 S HA 0.167 4.637 4.470 0.000 0.000 0.283 133 S C 0.343 174.757 174.600 -0.309 0.000 1.320 133 S CA -0.328 57.467 58.200 -0.675 0.000 1.058 133 S CB 0.079 62.903 63.200 -0.627 0.000 0.882 133 S HN 0.676 nan 8.310 nan 0.000 0.498 134 Q N 2.877 122.508 119.800 -0.282 0.000 2.179 134 Q HA 0.294 4.634 4.340 0.000 0.000 0.213 134 Q C 0.961 176.893 176.000 -0.113 0.000 0.833 134 Q CA 0.466 56.191 55.803 -0.130 0.000 0.990 134 Q CB 0.382 29.085 28.738 -0.059 0.000 1.132 134 Q HN 1.042 nan 8.270 nan 0.000 0.493 135 G N 0.595 109.297 108.800 -0.164 0.000 2.631 135 G HA2 -0.188 3.772 3.960 0.000 0.000 0.504 135 G HA3 -0.188 3.772 3.960 0.000 0.000 0.504 135 G C -0.583 174.268 174.900 -0.081 0.000 1.306 135 G CA -0.677 44.362 45.100 -0.103 0.000 0.897 135 G HN 0.067 nan 8.290 nan 0.000 0.520 136 T N -0.051 114.485 114.554 -0.031 0.000 2.889 136 T HA 0.613 4.963 4.350 0.000 0.000 0.291 136 T C 0.088 174.807 174.700 0.031 0.000 0.995 136 T CA 0.083 62.189 62.100 0.011 0.000 1.092 136 T CB 1.477 70.353 68.868 0.014 0.000 0.954 136 T HN 1.211 nan 8.240 nan 0.000 0.506 137 V N 3.696 123.658 119.914 0.081 0.000 2.808 137 V HA 0.417 4.537 4.120 0.000 0.000 0.308 137 V C -0.758 175.438 176.094 0.171 0.000 1.099 137 V CA -1.222 61.103 62.300 0.043 0.000 0.920 137 V CB 2.365 34.094 31.823 -0.157 0.000 1.014 137 V HN 0.777 nan 8.190 nan 0.000 0.425 138 N N 2.607 121.369 118.700 0.103 0.000 2.422 138 N HA 0.630 5.370 4.740 0.000 0.000 0.266 138 N C -0.997 174.581 175.510 0.114 0.000 1.007 138 N CA -0.173 52.972 53.050 0.157 0.000 0.941 138 N CB 2.130 40.667 38.487 0.084 0.000 1.115 138 N HN 0.430 nan 8.380 nan 0.000 0.492 139 V N 0.075 120.142 119.914 0.255 0.000 2.569 139 V HA 0.524 4.644 4.120 0.000 0.000 0.301 139 V C 0.871 177.062 176.094 0.161 0.000 1.044 139 V CA -0.795 61.481 62.300 -0.040 0.000 0.874 139 V CB 1.424 32.844 31.823 -0.671 0.000 1.002 139 V HN 0.891 nan 8.190 nan 0.000 0.424 140 G N 3.111 111.922 108.800 0.018 0.000 2.198 140 G HA2 0.094 4.054 3.960 0.000 0.000 0.260 140 G HA3 0.094 4.054 3.960 0.000 0.000 0.260 140 G C 1.126 176.117 174.900 0.152 0.000 1.025 140 G CA 0.765 45.918 45.100 0.088 0.000 0.769 140 G HN 2.480 nan 8.290 nan 0.000 0.507 141 G N -1.708 107.167 108.800 0.124 0.000 2.141 141 G HA2 0.102 4.062 3.960 0.000 0.000 0.231 141 G HA3 0.102 4.062 3.960 0.000 0.000 0.231 141 G C 0.112 175.064 174.900 0.087 0.000 0.984 141 G CA 1.240 46.395 45.100 0.092 0.000 0.660 141 G HN 2.151 nan 8.290 nan 0.000 0.525 142 Q N -0.834 119.034 119.800 0.114 0.000 2.511 142 Q HA 0.756 5.096 4.340 0.000 0.000 0.289 142 Q C -0.783 175.140 176.000 -0.129 0.000 1.021 142 Q CA -0.715 55.066 55.803 -0.038 0.000 0.785 142 Q CB 1.238 29.900 28.738 -0.128 0.000 1.472 142 Q HN 0.220 nan 8.270 nan 0.000 0.411 143 S N 0.536 116.088 115.700 -0.246 0.000 2.554 143 S HA 0.595 5.065 4.470 0.000 0.000 0.278 143 S C -1.389 172.971 174.600 -0.399 0.000 1.242 143 S CA -0.524 57.576 58.200 -0.167 0.000 1.051 143 S CB 0.189 63.347 63.200 -0.070 0.000 0.986 143 S HN 0.457 nan 8.310 nan 0.000 0.502 144 W N 0.476 121.844 121.300 0.114 0.000 2.883 144 W HA 0.402 5.062 4.660 -0.000 0.000 0.335 144 W C -0.354 176.210 176.519 0.074 0.000 1.083 144 W CA -0.748 56.692 57.345 0.158 0.000 1.233 144 W CB 0.935 30.595 29.460 0.333 0.000 1.412 144 W HN 0.330 nan 8.180 nan 0.000 0.490 145 T N 3.833 118.539 114.554 0.253 0.000 2.780 145 T HA 0.352 4.702 4.350 0.000 0.000 0.294 145 T C -0.804 173.934 174.700 0.062 0.000 0.949 145 T CA -0.374 61.781 62.100 0.091 0.000 1.074 145 T CB 0.456 69.368 68.868 0.073 0.000 0.910 145 T HN 0.249 nan 8.240 nan 0.000 0.501 146 L N 5.232 126.376 121.223 -0.133 0.000 2.264 146 L HA 0.522 4.862 4.340 0.000 0.000 0.289 146 L C -1.433 175.279 176.870 -0.263 0.000 1.044 146 L CA -0.447 54.233 54.840 -0.266 0.000 0.807 146 L CB 0.028 41.854 42.059 -0.389 0.000 1.192 146 L HN 0.526 nan 8.230 nan 0.000 0.425 147 Y N 4.574 124.754 120.300 -0.199 0.000 2.487 147 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 147 Y C -0.964 174.901 175.900 -0.058 0.000 1.076 147 Y CA -0.366 57.658 58.100 -0.127 0.000 1.115 147 Y CB 1.699 40.045 38.460 -0.191 0.000 1.235 147 Y HN 0.554 nan 8.280 nan 0.000 0.468 148 Y N 0.721 120.974 120.300 -0.077 0.000 2.421 148 Y HA 0.766 5.316 4.550 0.000 0.000 0.339 148 Y C -0.356 175.353 175.900 -0.318 0.000 0.996 148 Y CA -0.659 57.267 58.100 -0.291 0.000 1.046 148 Y CB 1.691 39.968 38.460 -0.306 0.000 1.226 148 Y HN 0.722 nan 8.280 nan 0.000 0.445 149 G N 2.894 111.055 108.800 -1.065 0.000 2.500 149 G HA2 0.362 4.322 3.960 0.000 0.000 0.299 149 G HA3 0.362 4.322 3.960 0.000 0.000 0.299 149 G C -2.397 171.716 174.900 -1.311 0.000 1.242 149 G CA -0.783 43.642 45.100 -1.126 0.000 0.859 149 G HN 0.439 nan 8.290 nan 0.000 0.481 150 Y N -0.307 119.817 120.300 -0.293 0.000 2.536 150 Y HA 0.690 5.240 4.550 -0.000 0.000 0.347 150 Y C 0.120 175.940 175.900 -0.133 0.000 1.000 150 Y CA -0.975 56.993 58.100 -0.221 0.000 1.051 150 Y CB 2.518 40.870 38.460 -0.181 0.000 1.259 150 Y HN 0.578 nan 8.280 nan 0.000 0.468 151 N N 1.108 119.833 118.700 0.040 0.000 2.621 151 N HA 0.430 5.170 4.740 0.000 0.000 0.271 151 N C 0.222 175.715 175.510 -0.029 0.000 1.181 151 N CA 0.360 53.404 53.050 -0.008 0.000 0.805 151 N CB 0.634 39.109 38.487 -0.021 0.000 1.351 151 N HN 0.974 nan 8.380 nan 0.000 0.539 152 G N 2.533 111.311 108.800 -0.036 0.000 2.629 152 G HA2 -0.415 3.545 3.960 0.000 0.000 0.313 152 G HA3 -0.415 3.545 3.960 0.000 0.000 0.313 152 G C 0.819 175.697 174.900 -0.036 0.000 1.217 152 G CA 0.510 45.580 45.100 -0.051 0.000 0.994 152 G HN 0.874 nan 8.290 nan 0.000 0.549 153 A N -0.007 122.790 122.820 -0.039 0.000 2.238 153 A HA 0.613 4.934 4.320 0.000 0.000 0.208 153 A C 1.374 178.936 177.584 -0.037 0.000 1.177 153 A CA 1.345 53.363 52.037 -0.032 0.000 0.804 153 A CB -0.191 18.800 19.000 -0.015 0.000 0.823 153 A HN 0.542 nan 8.150 nan 0.000 0.482 154 M N 0.205 119.786 119.600 -0.031 0.000 2.367 154 M HA 0.277 4.757 4.480 0.000 0.000 0.339 154 M C -0.395 175.871 176.300 -0.057 0.000 1.177 154 M CA -0.092 55.177 55.300 -0.052 0.000 1.068 154 M CB 1.312 33.914 32.600 0.002 0.000 1.602 154 M HN 0.199 nan 8.290 nan 0.000 0.457 155 Q N 1.480 121.174 119.800 -0.177 0.000 2.256 155 Q HA 0.503 4.843 4.340 0.000 0.000 0.254 155 Q C -1.215 174.685 176.000 -0.166 0.000 0.916 155 Q CA -0.531 55.106 55.803 -0.276 0.000 0.932 155 Q CB 1.745 30.361 28.738 -0.204 0.000 1.207 155 Q HN 0.461 nan 8.270 nan 0.000 0.426 156 V N 3.370 123.064 119.914 -0.367 0.000 2.409 156 V HA 0.309 4.429 4.120 0.000 0.000 0.291 156 V C -1.203 174.753 176.094 -0.230 0.000 1.020 156 V CA -0.825 61.374 62.300 -0.167 0.000 0.848 156 V CB 0.591 32.333 31.823 -0.136 0.000 0.990 156 V HN 0.643 nan 8.190 nan 0.000 0.430 157 Y N 2.053 122.400 120.300 0.078 0.000 2.334 157 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 157 Y C 0.641 176.526 175.900 -0.024 0.000 0.960 157 Y CA -0.329 57.789 58.100 0.030 0.000 1.164 157 Y CB 2.060 40.545 38.460 0.042 0.000 1.155 157 Y HN 0.577 nan 8.280 nan 0.000 0.478 158 S N 4.682 120.407 115.700 0.042 0.000 2.530 158 S HA 0.473 4.943 4.470 0.000 0.000 0.322 158 S C -1.035 173.500 174.600 -0.107 0.000 1.085 158 S CA -0.680 57.514 58.200 -0.009 0.000 1.096 158 S CB 0.079 63.186 63.200 -0.155 0.000 0.988 158 S HN 0.354 nan 8.310 nan 0.000 0.466 159 F N 2.257 122.178 119.950 -0.048 0.000 2.404 159 F HA 0.368 4.895 4.527 -0.000 0.000 0.358 159 F C 0.172 176.090 175.800 0.197 0.000 1.120 159 F CA -0.743 57.273 58.000 0.026 0.000 1.144 159 F CB 0.784 39.622 39.000 -0.269 0.000 1.133 159 F HN 0.188 nan 8.300 nan 0.000 0.495 160 V N 4.187 124.332 119.914 0.386 0.000 2.328 160 V HA 0.546 4.666 4.120 0.000 0.000 0.278 160 V C 0.351 176.689 176.094 0.407 0.000 1.021 160 V CA -1.238 61.219 62.300 0.262 0.000 0.838 160 V CB 0.928 32.646 31.823 -0.176 0.000 0.999 160 V HN 0.879 nan 8.190 nan 0.000 0.447 161 A N 3.811 126.867 122.820 0.394 0.000 2.546 161 A HA 0.147 4.467 4.320 0.000 0.000 0.243 161 A C 1.036 178.582 177.584 -0.064 0.000 1.063 161 A CA 0.128 52.062 52.037 -0.171 0.000 0.757 161 A CB 0.108 18.966 19.000 -0.237 0.000 0.991 161 A HN 0.920 nan 8.150 nan 0.000 0.503 162 Q N 0.404 120.106 119.800 -0.164 0.000 2.435 162 Q HA 0.005 4.345 4.340 0.000 0.000 0.207 162 Q C -0.288 175.677 176.000 -0.058 0.000 0.956 162 Q CA 1.024 56.784 55.803 -0.072 0.000 0.917 162 Q CB 0.247 28.939 28.738 -0.077 0.000 0.997 162 Q HN 0.780 nan 8.270 nan 0.000 0.497 163 T N 1.068 115.574 114.554 -0.080 0.000 2.879 163 T HA 0.219 4.569 4.350 0.000 0.000 0.290 163 T C -0.640 174.080 174.700 0.034 0.000 0.993 163 T CA -0.910 61.172 62.100 -0.029 0.000 0.975 163 T CB 1.164 70.006 68.868 -0.043 0.000 0.981 163 T HN 0.061 nan 8.240 nan 0.000 0.439 164 N N 2.503 121.259 118.700 0.094 0.000 2.292 164 N HA 0.038 4.778 4.740 0.000 0.000 0.258 164 N C -0.329 175.303 175.510 0.202 0.000 1.261 164 N CA 0.648 53.842 53.050 0.240 0.000 0.845 164 N CB 0.464 39.103 38.487 0.254 0.000 1.064 164 N HN 0.506 nan 8.380 nan 0.000 0.471 165 T N 0.561 115.326 114.554 0.353 0.000 2.977 165 T HA 0.177 4.527 4.350 0.000 0.000 0.346 165 T C 1.337 176.197 174.700 0.267 0.000 1.140 165 T CA -0.685 61.581 62.100 0.276 0.000 1.040 165 T CB 0.511 69.577 68.868 0.331 0.000 1.046 165 T HN 0.526 nan 8.240 nan 0.000 0.494 166 T N -0.751 113.677 114.554 -0.209 0.000 3.081 166 T HA 0.120 4.470 4.350 0.000 0.000 0.255 166 T C 0.691 175.174 174.700 -0.362 0.000 1.113 166 T CA -0.014 61.563 62.100 -0.872 0.000 1.082 166 T CB -0.023 68.304 68.868 -0.902 0.000 0.939 166 T HN 0.346 nan 8.240 nan 0.000 0.506 167 N N 0.722 119.411 118.700 -0.019 0.000 2.617 167 N HA 0.310 5.050 4.740 0.000 0.000 0.263 167 N C -2.029 173.630 175.510 0.249 0.000 1.074 167 N CA -0.854 52.253 53.050 0.094 0.000 0.841 167 N CB 0.742 39.246 38.487 0.028 0.000 1.221 167 N HN 0.358 nan 8.380 nan 0.000 0.529 168 Y N 1.845 122.266 120.300 0.201 0.000 2.429 168 Y HA 0.701 5.251 4.550 0.000 0.000 0.342 168 Y C -0.815 175.210 175.900 0.209 0.000 1.004 168 Y CA -0.818 57.437 58.100 0.259 0.000 1.075 168 Y CB 1.840 40.553 38.460 0.422 0.000 1.214 168 Y HN 0.348 nan 8.280 nan 0.000 0.455 169 S N 3.689 119.092 115.700 -0.496 0.000 2.677 169 S HA 0.849 5.319 4.470 0.000 0.000 0.283 169 S C -0.743 173.433 174.600 -0.708 0.000 1.159 169 S CA 0.179 58.118 58.200 -0.434 0.000 1.001 169 S CB 0.554 63.654 63.200 -0.166 0.000 1.032 169 S HN 1.280 nan 8.310 nan 0.000 0.487 170 G N 1.934 110.380 108.800 -0.590 0.000 2.663 170 G HA2 0.543 4.503 3.960 0.000 0.000 0.299 170 G HA3 0.543 4.503 3.960 0.000 0.000 0.299 170 G C -2.247 172.635 174.900 -0.030 0.000 1.372 170 G CA -0.454 44.463 45.100 -0.305 0.000 0.781 170 G HN 0.533 nan 8.290 nan 0.000 0.491 171 D N -0.234 120.204 120.400 0.063 0.000 2.542 171 D HA 0.325 4.965 4.640 0.000 0.000 0.252 171 D C 1.217 177.593 176.300 0.127 0.000 1.222 171 D CA -0.513 53.537 54.000 0.083 0.000 0.895 171 D CB 2.050 42.868 40.800 0.031 0.000 1.207 171 D HN 0.053 nan 8.370 nan 0.000 0.558 172 V N 4.090 124.088 119.914 0.139 0.000 2.720 172 V HA -0.199 3.921 4.120 0.000 0.000 0.256 172 V C 2.296 178.472 176.094 0.137 0.000 1.082 172 V CA 1.233 63.592 62.300 0.097 0.000 1.101 172 V CB -0.333 31.403 31.823 -0.146 0.000 0.693 172 V HN 0.395 nan 8.190 nan 0.000 0.479 173 K N 0.989 121.472 120.400 0.137 0.000 2.152 173 K HA -0.134 4.186 4.320 0.000 0.000 0.206 173 K C 1.852 178.483 176.600 0.051 0.000 1.048 173 K CA 1.149 57.525 56.287 0.149 0.000 0.933 173 K CB -0.473 32.076 32.500 0.081 0.000 0.721 173 K HN 0.453 nan 8.250 nan 0.000 0.447 174 N N -0.261 118.395 118.700 -0.072 0.000 2.149 174 N HA -0.147 4.593 4.740 0.000 0.000 0.188 174 N C 1.611 176.880 175.510 -0.402 0.000 1.019 174 N CA 1.291 54.185 53.050 -0.260 0.000 0.857 174 N CB -0.303 37.920 38.487 -0.440 0.000 0.997 174 N HN 0.194 nan 8.380 nan 0.000 0.426 175 F N -0.140 119.582 119.950 -0.379 0.000 2.163 175 F HA 0.019 4.546 4.527 0.000 0.000 0.297 175 F C 2.022 177.613 175.800 -0.349 0.000 1.094 175 F CA 0.525 58.139 58.000 -0.643 0.000 1.290 175 F CB -0.592 37.780 39.000 -1.047 0.000 1.017 175 F HN -0.098 nan 8.300 nan 0.000 0.483 176 F N 0.908 120.823 119.950 -0.057 0.000 2.134 176 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 176 F C 2.211 177.979 175.800 -0.054 0.000 1.097 176 F CA 1.217 59.157 58.000 -0.100 0.000 1.264 176 F CB -1.009 37.958 39.000 -0.055 0.000 1.001 176 F HN -0.063 nan 8.300 nan 0.000 0.479 177 N N -0.892 117.895 118.700 0.145 0.000 2.166 177 N HA -0.238 4.502 4.740 0.000 0.000 0.186 177 N C 1.822 177.348 175.510 0.027 0.000 1.019 177 N CA 1.120 54.209 53.050 0.065 0.000 0.856 177 N CB -0.925 37.576 38.487 0.023 0.000 0.993 177 N HN 0.346 nan 8.380 nan 0.000 0.426 178 Y N 1.640 121.893 120.300 -0.078 0.000 2.165 178 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 178 Y C 2.109 177.984 175.900 -0.041 0.000 1.155 178 Y CA 1.411 59.476 58.100 -0.059 0.000 1.164 178 Y CB -0.348 38.077 38.460 -0.057 0.000 0.978 178 Y HN -0.023 nan 8.280 nan 0.000 0.513 179 L N -0.182 121.014 121.223 -0.046 0.000 2.056 179 L HA -0.195 4.145 4.340 0.000 0.000 0.207 179 L C 2.754 179.556 176.870 -0.113 0.000 1.078 179 L CA 1.600 56.308 54.840 -0.221 0.000 0.749 179 L CB -0.633 41.179 42.059 -0.412 0.000 0.901 179 L HN 0.155 nan 8.230 nan 0.000 0.433 180 R N 0.469 120.986 120.500 0.029 0.000 2.083 180 R HA -0.191 4.149 4.340 0.000 0.000 0.237 180 R C 1.679 177.943 176.300 -0.061 0.000 1.137 180 R CA 2.122 58.256 56.100 0.057 0.000 0.951 180 R CB -0.151 30.197 30.300 0.079 0.000 0.851 180 R HN 0.331 nan 8.270 nan 0.000 0.434 181 D N -0.453 119.870 120.400 -0.128 0.000 2.277 181 D HA -0.046 4.594 4.640 0.000 0.000 0.208 181 D C 0.851 177.015 176.300 -0.227 0.000 0.962 181 D CA 0.850 54.756 54.000 -0.156 0.000 0.865 181 D CB 0.040 40.752 40.800 -0.146 0.000 0.939 181 D HN 0.361 nan 8.370 nan 0.000 0.510 182 N N -0.456 118.023 118.700 -0.370 0.000 2.211 182 N HA 0.027 4.767 4.740 0.000 0.000 0.216 182 N C 0.694 176.048 175.510 -0.259 0.000 1.240 182 N CA 0.080 52.900 53.050 -0.382 0.000 0.895 182 N CB 0.981 39.031 38.487 -0.729 0.000 1.102 182 N HN -0.111 nan 8.380 nan 0.000 0.498 183 K N 0.300 120.564 120.400 -0.226 0.000 2.469 183 K HA 0.306 4.626 4.320 0.000 0.000 0.204 183 K C 0.508 177.104 176.600 -0.008 0.000 1.047 183 K CA -0.195 56.022 56.287 -0.117 0.000 1.072 183 K CB 0.437 32.812 32.500 -0.208 0.000 0.863 183 K HN 0.161 nan 8.250 nan 0.000 0.530 184 G N 1.277 110.067 108.800 -0.016 0.000 2.198 184 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 184 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 184 G C -0.290 174.654 174.900 0.072 0.000 1.025 184 G CA 0.449 45.563 45.100 0.024 0.000 0.769 184 G HN 0.386 nan 8.290 nan 0.000 0.507 185 Y N 0.849 121.105 120.300 -0.073 0.000 2.402 185 Y HA 0.474 5.024 4.550 0.000 0.000 0.333 185 Y C 0.630 176.464 175.900 -0.109 0.000 1.076 185 Y CA -1.054 56.976 58.100 -0.117 0.000 1.299 185 Y CB 0.726 39.070 38.460 -0.193 0.000 1.197 185 Y HN 0.108 nan 8.280 nan 0.000 0.517 186 N N 5.267 123.595 118.700 -0.620 0.000 3.050 186 N HA 0.121 4.861 4.740 0.000 0.000 0.289 186 N C 0.681 175.800 175.510 -0.652 0.000 1.209 186 N CA 0.577 53.342 53.050 -0.474 0.000 1.154 186 N CB 0.033 38.355 38.487 -0.275 0.000 1.444 186 N HN 0.817 nan 8.380 nan 0.000 0.529 187 A N 2.041 124.562 122.820 -0.498 0.000 2.024 187 A HA -0.101 4.219 4.320 0.000 0.000 0.220 187 A C 2.113 179.523 177.584 -0.289 0.000 1.164 187 A CA 1.635 53.476 52.037 -0.327 0.000 0.643 187 A CB -0.547 18.409 19.000 -0.074 0.000 0.806 187 A HN 0.585 nan 8.150 nan 0.000 0.451 188 A N -1.128 121.547 122.820 -0.242 0.000 2.015 188 A HA 0.248 4.568 4.320 0.000 0.000 0.219 188 A C 1.995 179.430 177.584 -0.248 0.000 1.163 188 A CA 1.611 53.524 52.037 -0.207 0.000 0.646 188 A CB -0.566 18.348 19.000 -0.143 0.000 0.806 188 A HN 0.832 nan 8.150 nan 0.000 0.448 189 G N -2.001 106.643 108.800 -0.260 0.000 3.228 189 G HA2 0.307 4.267 3.960 0.000 0.000 0.245 189 G HA3 0.307 4.267 3.960 0.000 0.000 0.245 189 G C 0.255 175.025 174.900 -0.217 0.000 1.051 189 G CA -0.188 44.783 45.100 -0.216 0.000 0.809 189 G HN 0.290 nan 8.290 nan 0.000 0.531 190 Q N 0.445 120.063 119.800 -0.304 0.000 2.282 190 Q HA 0.429 4.769 4.340 0.000 0.000 0.260 190 Q C -1.412 174.451 176.000 -0.227 0.000 0.964 190 Q CA -0.532 55.176 55.803 -0.159 0.000 0.880 190 Q CB 2.051 30.676 28.738 -0.187 0.000 1.286 190 Q HN 0.348 nan 8.270 nan 0.000 0.445 191 Y N -0.111 120.181 120.300 -0.013 0.000 2.361 191 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 191 Y C 0.371 176.281 175.900 0.018 0.000 1.101 191 Y CA -0.856 57.237 58.100 -0.011 0.000 1.137 191 Y CB 1.348 39.817 38.460 0.015 0.000 1.207 191 Y HN 0.218 nan 8.280 nan 0.000 0.463 192 V N 5.507 125.495 119.914 0.124 0.000 2.415 192 V HA 0.003 4.123 4.120 0.000 0.000 0.267 192 V C 0.850 177.058 176.094 0.190 0.000 1.042 192 V CA 0.314 62.689 62.300 0.124 0.000 1.000 192 V CB 0.044 31.897 31.823 0.050 0.000 1.015 192 V HN 0.837 nan 8.190 nan 0.000 0.478 193 L N 3.689 125.047 121.223 0.225 0.000 2.354 193 L HA 0.191 4.531 4.340 0.000 0.000 0.212 193 L C 0.969 177.991 176.870 0.253 0.000 1.091 193 L CA 0.604 55.577 54.840 0.222 0.000 0.828 193 L CB 0.249 42.445 42.059 0.228 0.000 0.973 193 L HN 0.810 nan 8.230 nan 0.000 0.461 194 S N -2.165 113.711 115.700 0.293 0.000 2.570 194 S HA 0.510 4.980 4.470 0.000 0.000 0.270 194 S C -1.601 173.210 174.600 0.351 0.000 1.149 194 S CA -0.591 57.798 58.200 0.315 0.000 0.837 194 S CB 2.483 65.897 63.200 0.355 0.000 1.124 194 S HN 0.032 nan 8.310 nan 0.000 0.465 195 Y N 1.616 122.070 120.300 0.257 0.000 2.317 195 Y HA 0.476 5.026 4.550 -0.000 0.000 0.329 195 Y C -1.221 174.938 175.900 0.432 0.000 1.101 195 Y CA -0.855 57.451 58.100 0.342 0.000 1.228 195 Y CB 1.018 39.676 38.460 0.331 0.000 1.123 195 Y HN 0.944 nan 8.280 nan 0.000 0.457 196 Q N 4.439 124.628 119.800 0.647 0.000 2.451 196 Q HA 0.642 4.982 4.340 0.000 0.000 0.281 196 Q C -1.960 174.183 176.000 0.238 0.000 1.099 196 Q CA -1.160 54.834 55.803 0.320 0.000 0.806 196 Q CB 3.715 32.639 28.738 0.310 0.000 1.419 196 Q HN 0.531 nan 8.270 nan 0.000 0.427 197 F N -0.273 119.380 119.950 -0.495 0.000 2.588 197 F HA 0.739 5.266 4.527 0.000 0.000 0.314 197 F C -0.517 174.957 175.800 -0.542 0.000 1.134 197 F CA -0.003 57.589 58.000 -0.680 0.000 0.961 197 F CB 1.820 39.948 39.000 -1.454 0.000 1.239 197 F HN 0.664 nan 8.300 nan 0.000 0.448 198 G N 2.039 110.194 108.800 -1.074 0.000 2.474 198 G HA2 0.461 4.421 3.960 0.000 0.000 0.234 198 G HA3 0.461 4.421 3.960 0.000 0.000 0.234 198 G C -1.560 172.937 174.900 -0.672 0.000 1.204 198 G CA -0.063 44.549 45.100 -0.814 0.000 0.939 198 G HN 0.757 nan 8.290 nan 0.000 0.491 199 T N 0.034 114.341 114.554 -0.411 0.000 2.916 199 T HA 0.605 4.955 4.350 0.000 0.000 0.298 199 T C -1.600 172.974 174.700 -0.210 0.000 1.031 199 T CA -0.352 61.581 62.100 -0.280 0.000 0.993 199 T CB 1.816 70.570 68.868 -0.191 0.000 1.045 199 T HN 0.365 nan 8.240 nan 0.000 0.454 200 E N 5.380 125.406 120.200 -0.291 0.000 2.073 200 E HA 0.375 4.725 4.350 0.000 0.000 0.269 200 E C -2.472 173.794 176.600 -0.557 0.000 0.917 200 E CA -2.033 54.090 56.400 -0.462 0.000 0.757 200 E CB 1.666 31.085 29.700 -0.468 0.000 1.111 200 E HN 0.441 nan 8.360 nan 0.000 0.410 201 P HA 0.239 nan 4.420 nan 0.000 0.287 201 P C -0.605 176.172 177.300 -0.872 0.000 1.270 201 P CA -0.376 62.167 63.100 -0.930 0.000 0.844 201 P CB 0.983 31.565 31.700 -1.864 0.000 1.068 202 F N -0.632 119.003 119.950 -0.524 0.000 2.534 202 F HA 0.223 4.750 4.527 -0.000 0.000 0.274 202 F C 1.394 177.086 175.800 -0.181 0.000 0.917 202 F CA 0.995 58.795 58.000 -0.334 0.000 1.145 202 F CB -0.456 38.432 39.000 -0.187 0.000 1.145 202 F HN 0.285 nan 8.300 nan 0.000 0.746 203 T N -2.006 112.660 114.554 0.186 0.000 2.843 203 T HA 0.718 5.068 4.350 0.000 0.000 0.302 203 T C -0.150 174.793 174.700 0.404 0.000 1.232 203 T CA -0.404 61.856 62.100 0.267 0.000 1.009 203 T CB 1.599 70.579 68.868 0.186 0.000 1.254 203 T HN 0.972 nan 8.240 nan 0.000 0.504 204 G N 0.797 109.825 108.800 0.379 0.000 2.428 204 G HA2 0.361 4.321 3.960 0.000 0.000 0.202 204 G HA3 0.361 4.321 3.960 0.000 0.000 0.202 204 G C -0.427 174.558 174.900 0.142 0.000 1.247 204 G CA 0.019 45.271 45.100 0.252 0.000 1.020 204 G HN 2.232 nan 8.290 nan 0.000 0.529 205 S N -0.740 114.831 115.700 -0.215 0.000 2.538 205 S HA 0.957 5.427 4.470 0.000 0.000 0.288 205 S C -0.039 173.995 174.600 -0.944 0.000 1.108 205 S CA 0.638 58.501 58.200 -0.561 0.000 0.971 205 S CB 1.860 64.889 63.200 -0.285 0.000 1.041 205 S HN 2.586 nan 8.310 nan 0.000 0.483 206 G N 0.642 108.516 108.800 -1.544 0.000 2.673 206 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 206 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 206 G C -1.544 172.875 174.900 -0.801 0.000 1.450 206 G CA -0.676 43.777 45.100 -1.077 0.000 0.837 206 G HN 0.745 nan 8.290 nan 0.000 0.505 207 T N 0.950 115.337 114.554 -0.278 0.000 2.890 207 T HA 0.419 4.769 4.350 0.000 0.000 0.295 207 T C -0.852 173.620 174.700 -0.380 0.000 0.993 207 T CA -0.340 61.614 62.100 -0.242 0.000 0.979 207 T CB 1.423 70.168 68.868 -0.204 0.000 0.967 207 T HN 0.547 nan 8.240 nan 0.000 0.441 208 L N 4.489 125.375 121.223 -0.562 0.000 2.260 208 L HA 0.553 4.893 4.340 0.000 0.000 0.289 208 L C -0.119 176.464 176.870 -0.479 0.000 1.057 208 L CA -0.306 54.020 54.840 -0.856 0.000 0.811 208 L CB 0.366 41.874 42.059 -0.918 0.000 1.184 208 L HN 0.502 nan 8.230 nan 0.000 0.429 209 N N 3.762 122.270 118.700 -0.320 0.000 2.426 209 N HA 0.368 5.108 4.740 0.000 0.000 0.257 209 N C -1.363 174.045 175.510 -0.169 0.000 1.002 209 N CA -0.439 52.484 53.050 -0.213 0.000 0.942 209 N CB 1.253 39.659 38.487 -0.135 0.000 1.112 209 N HN 0.385 nan 8.380 nan 0.000 0.499 210 V N 4.062 123.784 119.914 -0.320 0.000 2.288 210 V HA 0.351 4.471 4.120 0.000 0.000 0.266 210 V C 1.271 177.343 176.094 -0.037 0.000 1.048 210 V CA -0.399 61.783 62.300 -0.197 0.000 0.842 210 V CB 0.195 31.682 31.823 -0.560 0.000 1.064 210 V HN 0.895 nan 8.190 nan 0.000 0.472 211 A N 3.709 126.561 122.820 0.053 0.000 1.902 211 A HA 0.044 4.364 4.320 0.000 0.000 0.217 211 A C 1.217 178.859 177.584 0.096 0.000 1.181 211 A CA 1.612 53.686 52.037 0.061 0.000 0.623 211 A CB 0.054 19.083 19.000 0.049 0.000 0.818 211 A HN 0.765 nan 8.150 nan 0.000 0.443 212 S N -3.301 112.484 115.700 0.142 0.000 2.535 212 S HA 0.475 4.946 4.470 0.000 0.000 0.272 212 S C -2.265 172.498 174.600 0.271 0.000 1.149 212 S CA -0.435 57.864 58.200 0.165 0.000 0.888 212 S CB 0.996 64.251 63.200 0.091 0.000 1.110 212 S HN 0.614 nan 8.310 nan 0.000 0.463 213 W N 4.142 125.485 121.300 0.072 0.000 3.042 213 W HA 0.612 5.272 4.660 0.000 0.000 0.337 213 W C -0.806 175.756 176.519 0.071 0.000 1.086 213 W CA -0.200 57.181 57.345 0.060 0.000 1.236 213 W CB 1.611 31.169 29.460 0.164 0.000 1.381 213 W HN 0.782 nan 8.180 nan 0.000 0.472 214 T N 2.316 116.492 114.554 -0.629 0.000 2.907 214 T HA 0.939 5.289 4.350 0.000 0.000 0.292 214 T C -0.864 173.272 174.700 -0.939 0.000 1.043 214 T CA -0.562 61.201 62.100 -0.562 0.000 1.003 214 T CB 1.823 70.556 68.868 -0.224 0.000 1.084 214 T HN 1.217 nan 8.240 nan 0.000 0.483 215 A N 1.437 123.813 122.820 -0.739 0.000 2.605 215 A HA 0.902 5.222 4.320 0.000 0.000 0.294 215 A C -0.414 176.931 177.584 -0.398 0.000 1.062 215 A CA -0.456 51.152 52.037 -0.715 0.000 0.682 215 A CB 1.250 19.461 19.000 -1.314 0.000 1.278 215 A HN 2.040 nan 8.150 nan 0.000 0.410 216 S N 0.042 115.633 115.700 -0.181 0.000 2.596 216 S HA 0.820 5.290 4.470 0.000 0.000 0.270 216 S C -1.225 173.465 174.600 0.150 0.000 1.155 216 S CA -0.653 57.530 58.200 -0.028 0.000 0.827 216 S CB 1.029 64.218 63.200 -0.018 0.000 1.130 216 S HN 0.893 nan 8.310 nan 0.000 0.467 217 I N 2.273 122.924 120.570 0.135 0.000 2.418 217 I HA 0.451 4.621 4.170 0.000 0.000 0.287 217 I C -0.552 175.614 176.117 0.081 0.000 1.008 217 I CA -0.694 60.695 61.300 0.148 0.000 1.104 217 I CB 1.602 39.699 38.000 0.163 0.000 1.264 217 I HN 0.594 nan 8.210 nan 0.000 0.438 218 N N 0.000 118.740 118.700 0.067 0.000 1.763 218 N HA 0.000 4.740 4.740 0.000 0.000 0.220 218 N CA 0.000 53.075 53.050 0.042 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