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 1h8v_1_C 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 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 0.000 174.844 174.700 0.239 0.000 1.109 2 T CA 0.000 62.128 62.100 0.047 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 S N -0.058 115.812 115.700 0.283 0.000 2.543 3 S HA 0.495 4.965 4.470 -0.001 0.000 0.274 3 S C -0.386 174.285 174.600 0.118 0.000 1.149 3 S CA -0.613 57.704 58.200 0.195 0.000 0.866 3 S CB 0.840 64.164 63.200 0.207 0.000 1.111 3 S HN 0.913 nan 8.310 nan 0.000 0.457 4 c N 2.029 120.668 118.600 0.065 0.000 3.104 4 c HA 0.396 4.966 4.570 -0.001 0.000 0.284 4 c C 0.241 174.334 174.090 0.006 0.000 1.326 4 c CA -0.748 55.617 56.329 0.060 0.000 1.725 4 c CB -1.390 41.148 42.510 0.046 0.000 2.156 4 c HN 0.735 nan 8.230 nan 0.000 0.638 5 D N 1.518 121.904 120.400 -0.022 0.000 2.443 5 D HA -0.040 4.600 4.640 -0.001 0.000 0.239 5 D C 1.124 177.324 176.300 -0.168 0.000 1.136 5 D CA 0.425 54.379 54.000 -0.078 0.000 0.879 5 D CB 0.622 41.392 40.800 -0.050 0.000 1.195 5 D HN 0.420 nan 8.370 nan 0.000 0.443 6 Q N 1.860 121.456 119.800 -0.339 0.000 2.133 6 Q HA -0.198 4.141 4.340 -0.001 0.000 0.208 6 Q C 0.505 176.063 176.000 -0.737 0.000 0.991 6 Q CA 1.747 57.131 55.803 -0.698 0.000 0.867 6 Q CB 0.054 28.098 28.738 -1.156 0.000 0.911 6 Q HN 0.658 nan 8.270 nan 0.000 0.417 7 W N -0.046 121.246 121.300 -0.014 0.000 2.771 7 W HA 0.566 5.225 4.660 -0.001 0.000 0.412 7 W C -0.054 176.403 176.519 -0.103 0.000 0.965 7 W CA -0.677 56.643 57.345 -0.041 0.000 2.045 7 W CB 0.214 29.654 29.460 -0.032 0.000 1.176 7 W HN 0.035 nan 8.180 nan 0.000 0.634 8 A N 1.828 124.635 122.820 -0.021 0.000 2.540 8 A HA 0.478 4.798 4.320 -0.001 0.000 0.239 8 A C 0.613 177.997 177.584 -0.333 0.000 1.061 8 A CA 0.928 52.843 52.037 -0.203 0.000 0.758 8 A CB 0.049 18.903 19.000 -0.244 0.000 0.991 8 A HN 0.239 nan 8.150 nan 0.000 0.502 9 T N -0.572 113.663 114.554 -0.532 0.000 2.923 9 T HA 0.710 5.060 4.350 -0.001 0.000 0.311 9 T C -0.871 173.418 174.700 -0.686 0.000 1.183 9 T CA -0.556 61.253 62.100 -0.484 0.000 1.020 9 T CB 0.927 69.683 68.868 -0.186 0.000 1.165 9 T HN 0.447 nan 8.240 nan 0.000 0.482 10 F N 0.648 120.585 119.950 -0.022 0.000 2.547 10 F HA 0.649 5.175 4.527 -0.001 0.000 0.316 10 F C 0.359 176.158 175.800 -0.002 0.000 1.121 10 F CA -0.779 57.216 58.000 -0.008 0.000 0.911 10 F CB 2.982 41.974 39.000 -0.014 0.000 1.179 10 F HN 0.677 nan 8.300 nan 0.000 0.443 11 T N 1.218 115.889 114.554 0.195 0.000 2.916 11 T HA 0.878 5.228 4.350 -0.001 0.000 0.292 11 T C -0.517 174.264 174.700 0.135 0.000 1.055 11 T CA -1.128 61.054 62.100 0.136 0.000 1.009 11 T CB 2.092 71.013 68.868 0.088 0.000 1.118 11 T HN 0.985 nan 8.240 nan 0.000 0.497 12 G N 0.518 109.399 108.800 0.136 0.000 2.503 12 G HA2 0.418 4.377 3.960 -0.001 0.000 0.305 12 G HA3 0.418 4.377 3.960 -0.001 0.000 0.305 12 G C -0.648 174.343 174.900 0.153 0.000 1.575 12 G CA -0.922 44.253 45.100 0.124 0.000 0.890 12 G HN 0.768 nan 8.290 nan 0.000 0.612 13 N N -0.292 118.476 118.700 0.113 0.000 2.716 13 N HA -0.181 4.559 4.740 -0.001 0.000 0.250 13 N C 1.572 177.134 175.510 0.086 0.000 1.033 13 N CA 1.873 54.992 53.050 0.114 0.000 0.727 13 N CB -0.568 38.012 38.487 0.156 0.000 0.950 13 N HN 2.270 nan 8.380 nan 0.000 0.541 14 G N -2.367 106.443 108.800 0.017 0.000 2.199 14 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.254 14 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.254 14 G C -0.147 174.619 174.900 -0.223 0.000 0.982 14 G CA 0.521 45.548 45.100 -0.122 0.000 0.632 14 G HN 0.500 nan 8.290 nan 0.000 0.529 15 Y N 0.673 121.021 120.300 0.080 0.000 2.420 15 Y HA 0.657 5.207 4.550 -0.001 0.000 0.334 15 Y C 0.587 176.529 175.900 0.070 0.000 1.094 15 Y CA -0.244 57.920 58.100 0.107 0.000 1.126 15 Y CB 2.367 40.910 38.460 0.139 0.000 1.217 15 Y HN 0.049 nan 8.280 nan 0.000 0.462 16 T N 2.424 117.100 114.554 0.205 0.000 2.881 16 T HA 0.481 4.831 4.350 -0.001 0.000 0.290 16 T C -1.216 173.444 174.700 -0.066 0.000 1.000 16 T CA -0.677 61.467 62.100 0.073 0.000 0.978 16 T CB 1.279 70.171 68.868 0.040 0.000 0.997 16 T HN 0.270 nan 8.240 nan 0.000 0.443 17 V N 3.196 123.039 119.914 -0.118 0.000 2.398 17 V HA 0.622 4.742 4.120 -0.001 0.000 0.286 17 V C -0.160 175.780 176.094 -0.256 0.000 1.026 17 V CA -0.537 61.553 62.300 -0.349 0.000 0.868 17 V CB 1.662 33.317 31.823 -0.281 0.000 0.982 17 V HN 0.999 nan 8.190 nan 0.000 0.443 18 S N 3.203 118.706 115.700 -0.327 0.000 2.513 18 S HA 0.369 4.838 4.470 -0.001 0.000 0.299 18 S C 0.868 175.369 174.600 -0.164 0.000 1.087 18 S CA -0.695 57.385 58.200 -0.200 0.000 1.012 18 S CB 1.731 64.865 63.200 -0.111 0.000 1.044 18 S HN 0.812 nan 8.310 nan 0.000 0.485 19 N N 2.122 120.771 118.700 -0.084 0.000 2.171 19 N HA -0.081 4.658 4.740 -0.001 0.000 0.184 19 N C 0.412 175.926 175.510 0.006 0.000 1.021 19 N CA 0.358 53.392 53.050 -0.026 0.000 0.854 19 N CB -0.139 38.332 38.487 -0.027 0.000 0.994 19 N HN 0.866 nan 8.380 nan 0.000 0.426 20 N N 0.243 118.993 118.700 0.084 0.000 2.686 20 N HA -0.180 4.560 4.740 -0.001 0.000 0.261 20 N C -1.043 174.558 175.510 0.151 0.000 1.001 20 N CA -0.349 52.844 53.050 0.239 0.000 0.764 20 N CB -0.499 38.130 38.487 0.237 0.000 0.898 20 N HN 0.130 nan 8.380 nan 0.000 0.544 21 L N 2.593 123.763 121.223 -0.088 0.000 2.821 21 L HA 0.085 4.425 4.340 -0.001 0.000 0.239 21 L C 1.630 178.325 176.870 -0.291 0.000 1.391 21 L CA -0.012 54.680 54.840 -0.246 0.000 1.231 21 L CB -1.275 40.654 42.059 -0.216 0.000 1.598 21 L HN 0.442 nan 8.230 nan 0.000 0.428 22 W N -0.469 120.814 121.300 -0.030 0.000 2.342 22 W HA -0.058 4.601 4.660 -0.001 0.000 0.297 22 W C 0.930 177.421 176.519 -0.047 0.000 1.213 22 W CA 0.900 58.317 57.345 0.120 0.000 1.251 22 W CB -0.644 28.909 29.460 0.156 0.000 1.136 22 W HN 0.476 nan 8.180 nan 0.000 0.526 23 G N 0.067 108.205 108.800 -1.103 0.000 3.523 23 G HA2 0.318 4.277 3.960 -0.001 0.000 0.270 23 G HA3 0.318 4.277 3.960 -0.001 0.000 0.270 23 G C 1.518 175.942 174.900 -0.794 0.000 1.134 23 G CA 0.266 44.717 45.100 -1.081 0.000 0.825 23 G HN 0.330 nan 8.290 nan 0.000 0.534 24 A N 0.746 123.190 122.820 -0.628 0.000 1.986 24 A HA -0.074 4.245 4.320 -0.001 0.000 0.220 24 A C 2.553 180.004 177.584 -0.222 0.000 1.171 24 A CA 2.162 53.911 52.037 -0.480 0.000 0.640 24 A CB -0.369 18.552 19.000 -0.131 0.000 0.811 24 A HN 0.315 nan 8.150 nan 0.000 0.451 25 S N -0.298 115.302 115.700 -0.167 0.000 2.442 25 S HA 0.017 4.487 4.470 -0.001 0.000 0.236 25 S C 2.036 176.580 174.600 -0.092 0.000 1.007 25 S CA 0.839 58.994 58.200 -0.075 0.000 0.965 25 S CB -0.343 62.839 63.200 -0.031 0.000 0.773 25 S HN 0.816 nan 8.310 nan 0.000 0.504 26 A N 0.820 123.526 122.820 -0.191 0.000 2.178 26 A HA 0.402 4.722 4.320 -0.001 0.000 0.218 26 A C 1.232 178.752 177.584 -0.107 0.000 1.157 26 A CA 1.248 53.182 52.037 -0.172 0.000 0.689 26 A CB -0.373 18.453 19.000 -0.291 0.000 0.787 26 A HN 0.567 nan 8.150 nan 0.000 0.465 27 G N -2.208 106.555 108.800 -0.061 0.000 2.635 27 G HA2 0.452 4.412 3.960 -0.001 0.000 0.194 27 G HA3 0.452 4.412 3.960 -0.001 0.000 0.194 27 G C -0.804 174.186 174.900 0.150 0.000 1.198 27 G CA 0.516 45.646 45.100 0.050 0.000 0.972 27 G HN 0.703 nan 8.290 nan 0.000 0.520 28 S N -1.253 114.586 115.700 0.231 0.000 2.536 28 S HA 0.852 5.322 4.470 -0.001 0.000 0.287 28 S C 0.059 174.771 174.600 0.187 0.000 1.101 28 S CA 1.024 59.343 58.200 0.200 0.000 0.950 28 S CB 1.324 64.585 63.200 0.102 0.000 1.056 28 S HN 2.528 nan 8.310 nan 0.000 0.481 29 G N 2.283 111.065 108.800 -0.029 0.000 2.334 29 G HA2 0.369 4.328 3.960 -0.001 0.000 0.249 29 G HA3 0.369 4.328 3.960 -0.001 0.000 0.249 29 G C -1.413 173.086 174.900 -0.668 0.000 1.327 29 G CA 0.006 44.825 45.100 -0.467 0.000 0.979 29 G HN 1.749 nan 8.290 nan 0.000 0.471 30 F N -1.611 117.568 119.950 -1.286 0.000 2.779 30 F HA 0.872 5.398 4.527 -0.001 0.000 0.316 30 F C -0.191 175.240 175.800 -0.616 0.000 1.164 30 F CA -0.539 57.006 58.000 -0.758 0.000 0.924 30 F CB 1.450 40.235 39.000 -0.358 0.000 1.348 30 F HN 1.551 nan 8.300 nan 0.000 0.467 31 G N 0.280 109.131 108.800 0.084 0.000 2.753 31 G HA2 0.573 4.532 3.960 -0.001 0.000 0.295 31 G HA3 0.573 4.532 3.960 -0.001 0.000 0.295 31 G C -2.223 172.854 174.900 0.296 0.000 1.437 31 G CA -0.827 44.395 45.100 0.204 0.000 1.094 31 G HN 0.952 nan 8.290 nan 0.000 0.540 32 c N 0.720 119.510 118.600 0.315 0.000 2.802 32 c HA 0.868 5.438 4.570 -0.001 0.000 0.307 32 c C -0.038 174.177 174.090 0.209 0.000 1.222 32 c CA -0.796 55.673 56.329 0.233 0.000 1.580 32 c CB 1.362 44.004 42.510 0.221 0.000 2.119 32 c HN 0.714 nan 8.230 nan 0.000 0.479 33 V N 1.626 121.646 119.914 0.178 0.000 2.876 33 V HA 0.800 4.919 4.120 -0.001 0.000 0.312 33 V C -0.673 175.507 176.094 0.145 0.000 1.085 33 V CA 0.202 62.614 62.300 0.187 0.000 0.945 33 V CB 2.560 34.488 31.823 0.175 0.000 1.017 33 V HN 1.042 nan 8.190 nan 0.000 0.428 34 T N 5.407 119.943 114.554 -0.031 0.000 2.881 34 T HA 0.668 5.017 4.350 -0.001 0.000 0.291 34 T C -0.419 174.224 174.700 -0.095 0.000 0.990 34 T CA -0.025 61.954 62.100 -0.202 0.000 0.976 34 T CB 1.429 69.917 68.868 -0.634 0.000 0.970 34 T HN 1.061 nan 8.240 nan 0.000 0.438 35 A N 3.342 126.108 122.820 -0.090 0.000 2.279 35 A HA 0.579 4.898 4.320 -0.001 0.000 0.306 35 A C 1.123 178.686 177.584 -0.036 0.000 1.300 35 A CA -0.496 51.541 52.037 -0.001 0.000 0.925 35 A CB 0.129 19.092 19.000 -0.062 0.000 1.152 35 A HN 0.736 nan 8.150 nan 0.000 0.544 36 V N 2.046 122.005 119.914 0.075 0.000 2.331 36 V HA 0.072 4.191 4.120 -0.001 0.000 0.242 36 V C 1.215 177.337 176.094 0.047 0.000 1.034 36 V CA 1.999 64.341 62.300 0.071 0.000 1.027 36 V CB -0.006 31.898 31.823 0.134 0.000 0.667 36 V HN 0.817 nan 8.190 nan 0.000 0.457 37 S N -1.514 114.229 115.700 0.072 0.000 2.535 37 S HA 0.584 5.053 4.470 -0.001 0.000 0.272 37 S C -1.130 173.508 174.600 0.064 0.000 1.149 37 S CA -0.503 57.729 58.200 0.054 0.000 0.888 37 S CB 1.713 64.941 63.200 0.047 0.000 1.110 37 S HN 0.053 nan 8.310 nan 0.000 0.463 38 L N 2.985 124.245 121.223 0.061 0.000 3.202 38 L HA 0.462 4.801 4.340 -0.001 0.000 0.278 38 L C 0.100 177.027 176.870 0.096 0.000 1.268 38 L CA 0.184 55.073 54.840 0.082 0.000 1.034 38 L CB 0.761 42.899 42.059 0.132 0.000 1.407 38 L HN 0.473 nan 8.230 nan 0.000 0.581 39 S N 0.769 116.506 115.700 0.062 0.000 2.423 39 S HA 0.572 5.041 4.470 -0.001 0.000 0.317 39 S C 1.021 175.652 174.600 0.051 0.000 1.065 39 S CA -0.157 58.083 58.200 0.065 0.000 1.111 39 S CB 0.940 64.169 63.200 0.048 0.000 0.968 39 S HN 0.541 nan 8.310 nan 0.000 0.474 40 G N 2.455 111.302 108.800 0.079 0.000 2.256 40 G HA2 0.199 4.158 3.960 -0.001 0.000 0.272 40 G HA3 0.199 4.158 3.960 -0.001 0.000 0.272 40 G C 0.459 175.363 174.900 0.006 0.000 1.076 40 G CA 0.066 45.203 45.100 0.061 0.000 0.882 40 G HN 1.531 nan 8.290 nan 0.000 0.497 41 G N -1.938 106.821 108.800 -0.068 0.000 2.406 41 G HA2 0.579 4.539 3.960 -0.001 0.000 0.680 41 G HA3 0.579 4.539 3.960 -0.001 0.000 0.680 41 G C -0.178 174.430 174.900 -0.485 0.000 1.338 41 G CA 0.599 45.454 45.100 -0.408 0.000 0.941 41 G HN 2.220 nan 8.290 nan 0.000 0.633 42 A N 0.135 122.604 122.820 -0.585 0.000 2.260 42 A HA 0.839 5.159 4.320 -0.001 0.000 0.308 42 A C 0.514 178.241 177.584 0.238 0.000 1.254 42 A CA 0.560 52.529 52.037 -0.114 0.000 0.874 42 A CB 1.288 20.303 19.000 0.025 0.000 1.153 42 A HN 2.076 nan 8.150 nan 0.000 0.527 43 S N 4.712 120.561 115.700 0.249 0.000 2.530 43 S HA 0.799 5.268 4.470 -0.001 0.000 0.322 43 S C -0.832 173.990 174.600 0.371 0.000 1.085 43 S CA -0.476 57.872 58.200 0.247 0.000 1.096 43 S CB 0.181 63.458 63.200 0.128 0.000 0.988 43 S HN 1.033 nan 8.310 nan 0.000 0.466 44 W N 4.787 126.138 121.300 0.085 0.000 2.937 44 W HA 0.515 5.174 4.660 -0.001 0.000 0.360 44 W C -1.755 174.839 176.519 0.124 0.000 1.215 44 W CA -0.798 56.580 57.345 0.055 0.000 1.183 44 W CB 0.250 29.712 29.460 0.002 0.000 1.458 44 W HN 0.757 nan 8.180 nan 0.000 0.574 45 H N 0.164 119.295 119.070 0.100 0.000 2.996 45 H HA 0.774 5.330 4.556 -0.001 0.000 0.368 45 H C -1.692 173.691 175.328 0.091 0.000 1.185 45 H CA -0.837 55.123 56.048 -0.147 0.000 1.160 45 H CB 1.382 31.075 29.762 -0.115 0.000 1.820 45 H HN 0.728 nan 8.280 nan 0.000 0.547 46 A N 2.469 125.329 122.820 0.068 0.000 2.330 46 A HA 0.549 4.869 4.320 -0.001 0.000 0.327 46 A C -1.142 176.565 177.584 0.206 0.000 1.155 46 A CA -0.680 51.486 52.037 0.214 0.000 0.803 46 A CB 0.769 19.912 19.000 0.239 0.000 1.208 46 A HN 0.758 nan 8.150 nan 0.000 0.477 47 D N 1.853 122.409 120.400 0.260 0.000 2.619 47 D HA 0.767 5.406 4.640 -0.001 0.000 0.241 47 D C -0.538 175.864 176.300 0.171 0.000 1.087 47 D CA 0.078 54.165 54.000 0.146 0.000 0.851 47 D CB 1.484 42.407 40.800 0.204 0.000 1.474 47 D HN 0.711 nan 8.370 nan 0.000 0.478 48 W N 0.586 121.756 121.300 -0.217 0.000 2.982 48 W HA 0.552 5.211 4.660 -0.001 0.000 0.344 48 W C -2.141 173.830 176.519 -0.912 0.000 1.215 48 W CA -0.891 55.996 57.345 -0.764 0.000 1.182 48 W CB 1.367 30.644 29.460 -0.304 0.000 1.437 48 W HN 0.394 nan 8.180 nan 0.000 0.570 49 Q N 1.109 120.281 119.800 -1.046 0.000 2.313 49 Q HA 0.382 4.721 4.340 -0.001 0.000 0.255 49 Q C -2.491 173.081 176.000 -0.714 0.000 0.944 49 Q CA -0.152 55.292 55.803 -0.598 0.000 0.881 49 Q CB 2.346 30.784 28.738 -0.501 0.000 1.375 49 Q HN 0.514 nan 8.270 nan 0.000 0.422 50 W N 1.593 122.971 121.300 0.131 0.000 2.998 50 W HA 0.640 5.299 4.660 -0.001 0.000 0.335 50 W C -0.553 175.991 176.519 0.042 0.000 1.110 50 W CA -0.594 56.768 57.345 0.028 0.000 1.230 50 W CB 2.626 32.048 29.460 -0.064 0.000 1.405 50 W HN 0.390 nan 8.180 nan 0.000 0.493 51 S N 1.476 117.339 115.700 0.271 0.000 2.526 51 S HA 0.865 5.334 4.470 -0.001 0.000 0.293 51 S C -0.041 174.643 174.600 0.140 0.000 1.092 51 S CA -0.109 58.191 58.200 0.165 0.000 0.980 51 S CB 1.689 64.952 63.200 0.105 0.000 1.048 51 S HN 1.078 nan 8.310 nan 0.000 0.483 52 G N 0.712 109.571 108.800 0.099 0.000 2.746 52 G HA2 0.378 4.338 3.960 -0.001 0.000 0.685 52 G HA3 0.378 4.338 3.960 -0.001 0.000 0.685 52 G C 0.448 175.373 174.900 0.042 0.000 1.350 52 G CA -0.089 45.050 45.100 0.064 0.000 0.837 52 G HN 2.005 nan 8.290 nan 0.000 0.564 53 G N -0.419 108.394 108.800 0.021 0.000 2.372 53 G HA2 0.043 4.003 3.960 -0.001 0.000 0.297 53 G HA3 0.043 4.003 3.960 -0.001 0.000 0.297 53 G C 1.016 175.940 174.900 0.041 0.000 1.005 53 G CA 1.366 46.466 45.100 0.000 0.000 1.173 53 G HN 1.939 nan 8.290 nan 0.000 0.511 54 Q N 0.253 120.093 119.800 0.066 0.000 2.142 54 Q HA -0.176 4.164 4.340 -0.001 0.000 0.213 54 Q C 1.812 177.914 176.000 0.170 0.000 1.004 54 Q CA 2.442 58.302 55.803 0.095 0.000 0.883 54 Q CB -0.097 28.677 28.738 0.061 0.000 0.939 54 Q HN 0.661 nan 8.270 nan 0.000 0.413 55 N N 0.350 119.152 118.700 0.170 0.000 2.328 55 N HA 0.153 4.892 4.740 -0.001 0.000 0.247 55 N C -1.130 174.570 175.510 0.316 0.000 1.165 55 N CA -0.009 53.216 53.050 0.291 0.000 0.873 55 N CB 0.282 38.856 38.487 0.146 0.000 1.125 55 N HN 0.251 nan 8.380 nan 0.000 0.513 56 N N 0.161 118.932 118.700 0.118 0.000 2.372 56 N HA 0.208 4.948 4.740 -0.001 0.000 0.285 56 N C -0.190 174.968 175.510 -0.587 0.000 1.008 56 N CA -0.644 52.316 53.050 -0.150 0.000 0.880 56 N CB 2.716 41.115 38.487 -0.147 0.000 1.239 56 N HN -0.096 nan 8.380 nan 0.000 0.484 57 V N 0.962 120.356 119.914 -0.868 0.000 2.715 57 V HA 0.230 4.349 4.120 -0.001 0.000 0.299 57 V C 0.693 176.097 176.094 -1.150 0.000 1.054 57 V CA 0.135 61.699 62.300 -1.227 0.000 1.077 57 V CB 1.095 32.351 31.823 -0.946 0.000 0.972 57 V HN 0.637 nan 8.190 nan 0.000 0.484 58 K N 3.237 122.869 120.400 -1.281 0.000 2.352 58 K HA 0.263 4.583 4.320 -0.001 0.000 0.194 58 K C 0.598 176.285 176.600 -1.522 0.000 1.038 58 K CA 0.989 56.360 56.287 -1.527 0.000 1.023 58 K CB 0.206 31.390 32.500 -2.194 0.000 0.840 58 K HN 1.075 nan 8.250 nan 0.000 0.519 59 S N -1.081 113.887 115.700 -1.221 0.000 2.669 59 S HA 0.373 4.842 4.470 -0.001 0.000 0.266 59 S C -1.810 172.660 174.600 -0.216 0.000 1.149 59 S CA -0.913 56.812 58.200 -0.791 0.000 0.842 59 S CB 0.921 63.823 63.200 -0.496 0.000 1.160 59 S HN 0.083 nan 8.310 nan 0.000 0.487 60 Y N 1.424 121.676 120.300 -0.080 0.000 2.542 60 Y HA 0.410 4.959 4.550 -0.001 0.000 0.316 60 Y C -0.768 175.124 175.900 -0.013 0.000 1.107 60 Y CA -0.383 57.711 58.100 -0.011 0.000 1.233 60 Y CB 0.506 39.053 38.460 0.146 0.000 1.111 60 Y HN 0.786 nan 8.280 nan 0.000 0.613 61 Q N 4.335 124.023 119.800 -0.186 0.000 2.289 61 Q HA 0.241 4.580 4.340 -0.001 0.000 0.273 61 Q C -0.124 175.628 176.000 -0.413 0.000 1.029 61 Q CA 0.556 56.255 55.803 -0.173 0.000 0.896 61 Q CB 0.561 29.334 28.738 0.058 0.000 1.182 61 Q HN 0.724 nan 8.270 nan 0.000 0.385 62 N N -0.375 117.952 118.700 -0.621 0.000 2.825 62 N HA 0.361 5.101 4.740 -0.001 0.000 0.253 62 N C -1.544 173.362 175.510 -1.007 0.000 1.426 62 N CA -0.781 51.775 53.050 -0.824 0.000 0.851 62 N CB 1.537 39.454 38.487 -0.950 0.000 1.470 62 N HN 0.441 nan 8.380 nan 0.000 0.517 63 S N -1.047 114.116 115.700 -0.895 0.000 2.482 63 S HA 0.622 5.091 4.470 -0.001 0.000 0.303 63 S C -0.485 173.827 174.600 -0.480 0.000 1.091 63 S CA -0.558 57.205 58.200 -0.727 0.000 1.057 63 S CB 1.874 64.705 63.200 -0.614 0.000 1.031 63 S HN 0.830 nan 8.310 nan 0.000 0.485 64 Q N 1.603 121.380 119.800 -0.039 0.000 2.626 64 Q HA 0.757 5.096 4.340 -0.001 0.000 0.300 64 Q C -1.127 175.089 176.000 0.361 0.000 0.988 64 Q CA -1.301 54.625 55.803 0.206 0.000 0.761 64 Q CB 1.408 30.226 28.738 0.133 0.000 1.494 64 Q HN 0.880 nan 8.270 nan 0.000 0.439 65 I N -2.104 118.640 120.570 0.290 0.000 2.910 65 I HA 0.900 5.069 4.170 -0.001 0.000 0.310 65 I C -0.456 175.714 176.117 0.088 0.000 1.043 65 I CA -1.373 59.964 61.300 0.062 0.000 1.053 65 I CB 1.978 39.924 38.000 -0.090 0.000 1.242 65 I HN 0.794 nan 8.210 nan 0.000 0.452 66 A N 4.509 127.341 122.820 0.021 0.000 2.322 66 A HA 0.714 5.034 4.320 -0.001 0.000 0.269 66 A C -0.205 177.425 177.584 0.076 0.000 1.094 66 A CA -0.385 51.683 52.037 0.052 0.000 0.807 66 A CB 0.246 19.259 19.000 0.021 0.000 1.047 66 A HN 0.721 nan 8.150 nan 0.000 0.487 67 I N 2.797 123.423 120.570 0.093 0.000 2.782 67 I HA 0.188 4.357 4.170 -0.001 0.000 0.279 67 I C -1.906 174.257 176.117 0.076 0.000 1.247 67 I CA -1.190 60.172 61.300 0.103 0.000 1.062 67 I CB 1.511 39.597 38.000 0.145 0.000 1.421 67 I HN 0.495 nan 8.210 nan 0.000 0.558 68 P HA -0.201 nan 4.420 nan 0.000 0.214 68 P C 0.365 177.690 177.300 0.042 0.000 1.169 68 P CA 1.385 64.509 63.100 0.041 0.000 0.908 68 P CB 0.178 31.897 31.700 0.032 0.000 0.791 69 Q N -0.483 119.348 119.800 0.051 0.000 2.333 69 Q HA 0.333 4.673 4.340 -0.001 0.000 0.268 69 Q C -1.036 175.015 176.000 0.085 0.000 1.007 69 Q CA -0.824 55.012 55.803 0.054 0.000 0.810 69 Q CB 0.784 29.552 28.738 0.049 0.000 1.264 69 Q HN -0.273 nan 8.270 nan 0.000 0.452 70 K N 2.763 123.220 120.400 0.094 0.000 2.368 70 K HA 0.367 4.687 4.320 -0.001 0.000 0.282 70 K C -0.487 176.304 176.600 0.320 0.000 1.035 70 K CA 0.150 56.540 56.287 0.173 0.000 0.973 70 K CB 0.682 33.251 32.500 0.115 0.000 0.957 70 K HN 0.566 nan 8.250 nan 0.000 0.474 71 R N 0.715 121.377 120.500 0.270 0.000 2.854 71 R HA 0.376 4.716 4.340 -0.001 0.000 0.271 71 R C -0.182 176.026 176.300 -0.155 0.000 0.996 71 R CA -0.927 55.251 56.100 0.130 0.000 0.961 71 R CB 1.797 32.115 30.300 0.030 0.000 1.182 71 R HN 0.568 nan 8.270 nan 0.000 0.479 72 T N -0.194 114.055 114.554 -0.508 0.000 2.860 72 T HA 0.062 4.412 4.350 -0.001 0.000 0.299 72 T C 1.549 176.022 174.700 -0.380 0.000 1.045 72 T CA -0.449 61.244 62.100 -0.679 0.000 1.071 72 T CB 0.900 69.369 68.868 -0.665 0.000 0.985 72 T HN 0.291 nan 8.240 nan 0.000 0.537 73 V N 3.781 123.460 119.914 -0.393 0.000 2.295 73 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 73 V C 2.716 178.664 176.094 -0.244 0.000 1.049 73 V CA 1.795 63.861 62.300 -0.391 0.000 1.024 73 V CB -0.679 30.873 31.823 -0.451 0.000 0.648 73 V HN 0.783 nan 8.190 nan 0.000 0.447 74 N N 0.507 119.080 118.700 -0.213 0.000 2.223 74 N HA -0.136 4.603 4.740 -0.001 0.000 0.185 74 N C 2.145 177.585 175.510 -0.117 0.000 1.016 74 N CA 1.777 54.742 53.050 -0.140 0.000 0.863 74 N CB -0.146 38.260 38.487 -0.136 0.000 0.983 74 N HN 0.682 nan 8.380 nan 0.000 0.429 75 S N 0.193 115.809 115.700 -0.141 0.000 2.406 75 S HA 0.003 4.472 4.470 -0.001 0.000 0.228 75 S C 1.070 175.628 174.600 -0.069 0.000 1.020 75 S CA 0.060 58.201 58.200 -0.098 0.000 0.965 75 S CB -0.128 63.009 63.200 -0.105 0.000 0.798 75 S HN 0.039 nan 8.310 nan 0.000 0.488 76 I N 3.848 124.368 120.570 -0.082 0.000 2.752 76 I HA 0.028 4.198 4.170 -0.001 0.000 0.289 76 I C 1.830 177.933 176.117 -0.024 0.000 1.197 76 I CA 0.323 61.596 61.300 -0.046 0.000 1.432 76 I CB 0.355 38.320 38.000 -0.058 0.000 1.359 76 I HN 0.499 nan 8.210 nan 0.000 0.571 77 S N 4.255 119.954 115.700 -0.003 0.000 2.371 77 S HA 0.049 4.518 4.470 -0.001 0.000 0.221 77 S C 0.671 175.282 174.600 0.019 0.000 1.036 77 S CA 0.396 58.599 58.200 0.004 0.000 0.965 77 S CB 0.123 63.327 63.200 0.007 0.000 0.845 77 S HN 0.796 nan 8.310 nan 0.000 0.475 78 S N -0.376 115.344 115.700 0.034 0.000 2.588 78 S HA 0.693 5.163 4.470 -0.001 0.000 0.269 78 S C -1.088 173.562 174.600 0.084 0.000 1.157 78 S CA -1.019 57.213 58.200 0.053 0.000 0.824 78 S CB 1.231 64.457 63.200 0.045 0.000 1.126 78 S HN 0.246 nan 8.310 nan 0.000 0.464 79 M N 1.933 121.600 119.600 0.113 0.000 3.269 79 M HA 0.321 4.800 4.480 -0.001 0.000 0.340 79 M C -2.825 173.608 176.300 0.223 0.000 1.662 79 M CA -1.417 53.998 55.300 0.191 0.000 0.547 79 M CB 1.815 34.490 32.600 0.124 0.000 1.449 79 M HN 0.478 nan 8.290 nan 0.000 0.459 80 P HA 0.137 nan 4.420 nan 0.000 0.269 80 P C -0.280 177.070 177.300 0.084 0.000 1.209 80 P CA 0.470 63.625 63.100 0.092 0.000 0.776 80 P CB 1.433 33.157 31.700 0.039 0.000 0.876 81 T N 0.411 114.996 114.554 0.051 0.000 2.886 81 T HA 0.563 4.912 4.350 -0.001 0.000 0.330 81 T C -1.427 173.280 174.700 0.012 0.000 1.488 81 T CA -0.374 61.724 62.100 -0.003 0.000 1.054 81 T CB 1.198 70.191 68.868 0.208 0.000 1.348 81 T HN 0.618 nan 8.240 nan 0.000 0.489 82 T N 0.370 114.894 114.554 -0.050 0.000 2.909 82 T HA 0.876 5.226 4.350 -0.001 0.000 0.299 82 T C -0.887 173.879 174.700 0.110 0.000 1.073 82 T CA -0.645 61.477 62.100 0.037 0.000 0.999 82 T CB 1.698 70.553 68.868 -0.021 0.000 1.098 82 T HN 1.208 nan 8.240 nan 0.000 0.477 83 A N 1.351 124.329 122.820 0.263 0.000 2.408 83 A HA 0.778 5.098 4.320 -0.001 0.000 0.295 83 A C -0.390 177.397 177.584 0.338 0.000 1.040 83 A CA -0.775 51.429 52.037 0.279 0.000 0.707 83 A CB 1.726 20.812 19.000 0.145 0.000 1.235 83 A HN 1.069 nan 8.150 nan 0.000 0.418 84 S N 4.450 120.319 115.700 0.281 0.000 2.733 84 S HA 0.782 5.251 4.470 -0.001 0.000 0.307 84 S C -0.790 173.952 174.600 0.238 0.000 1.127 84 S CA -0.444 57.860 58.200 0.173 0.000 1.097 84 S CB 0.166 63.420 63.200 0.090 0.000 1.003 84 S HN 1.128 nan 8.310 nan 0.000 0.477 85 W N 2.551 123.913 121.300 0.102 0.000 3.038 85 W HA 0.793 5.452 4.660 -0.001 0.000 0.347 85 W C -1.308 175.236 176.519 0.041 0.000 1.219 85 W CA -1.027 56.344 57.345 0.042 0.000 1.142 85 W CB 0.676 30.184 29.460 0.080 0.000 1.484 85 W HN 0.716 nan 8.180 nan 0.000 0.586 86 S N -0.121 115.766 115.700 0.312 0.000 2.547 86 S HA 0.626 5.096 4.470 -0.001 0.000 0.270 86 S C -2.247 172.537 174.600 0.307 0.000 1.150 86 S CA -0.707 57.604 58.200 0.186 0.000 0.850 86 S CB 2.607 65.820 63.200 0.020 0.000 1.118 86 S HN 0.569 nan 8.310 nan 0.000 0.461 87 Y N 0.632 121.091 120.300 0.266 0.000 2.409 87 Y HA 0.696 5.245 4.550 -0.001 0.000 0.343 87 Y C 0.052 175.948 175.900 -0.008 0.000 0.973 87 Y CA -0.271 57.873 58.100 0.074 0.000 1.064 87 Y CB 2.412 40.801 38.460 -0.118 0.000 1.207 87 Y HN 0.926 nan 8.280 nan 0.000 0.452 88 S N 1.513 117.346 115.700 0.221 0.000 2.632 88 S HA 0.930 5.399 4.470 -0.001 0.000 0.289 88 S C -0.378 174.229 174.600 0.012 0.000 1.115 88 S CA -0.111 58.137 58.200 0.080 0.000 0.889 88 S CB 1.999 65.204 63.200 0.008 0.000 1.116 88 S HN 1.133 nan 8.310 nan 0.000 0.486 89 G N 0.983 109.753 108.800 -0.050 0.000 2.302 89 G HA2 0.343 4.302 3.960 -0.001 0.000 0.276 89 G HA3 0.343 4.302 3.960 -0.001 0.000 0.276 89 G C -1.300 173.543 174.900 -0.095 0.000 1.316 89 G CA -0.136 44.883 45.100 -0.135 0.000 0.988 89 G HN 1.453 nan 8.290 nan 0.000 0.479 90 S N -0.554 115.073 115.700 -0.122 0.000 2.547 90 S HA 0.604 5.074 4.470 -0.001 0.000 0.281 90 S C -0.041 174.537 174.600 -0.038 0.000 1.118 90 S CA 0.126 58.291 58.200 -0.058 0.000 0.947 90 S CB 1.855 65.026 63.200 -0.048 0.000 1.053 90 S HN 1.739 nan 8.310 nan 0.000 0.482 91 N N 1.012 119.717 118.700 0.009 0.000 2.705 91 N HA -0.139 4.600 4.740 -0.001 0.000 0.255 91 N C -0.713 174.837 175.510 0.067 0.000 1.008 91 N CA 0.783 53.858 53.050 0.041 0.000 0.742 91 N CB -1.338 37.174 38.487 0.040 0.000 0.906 91 N HN 0.824 nan 8.380 nan 0.000 0.541 92 I N 0.793 121.396 120.570 0.056 0.000 2.436 92 I HA 0.035 4.204 4.170 -0.001 0.000 0.289 92 I C 0.935 177.138 176.117 0.143 0.000 1.083 92 I CA 0.320 61.660 61.300 0.066 0.000 1.372 92 I CB 0.382 38.259 38.000 -0.204 0.000 1.408 92 I HN -0.123 nan 8.210 nan 0.000 0.516 93 R N 6.140 126.761 120.500 0.202 0.000 2.363 93 R HA 0.769 5.109 4.340 -0.001 0.000 0.297 93 R C -0.826 175.555 176.300 0.134 0.000 1.208 93 R CA -0.376 55.789 56.100 0.108 0.000 1.121 93 R CB 1.564 31.902 30.300 0.064 0.000 1.124 93 R HN 0.799 nan 8.270 nan 0.000 0.561 94 A N 2.229 125.094 122.820 0.075 0.000 2.544 94 A HA 0.429 4.748 4.320 -0.001 0.000 0.291 94 A C -1.622 175.951 177.584 -0.019 0.000 1.055 94 A CA -1.043 51.026 52.037 0.054 0.000 0.651 94 A CB 1.319 20.293 19.000 -0.043 0.000 1.296 94 A HN 0.652 nan 8.150 nan 0.000 0.431 95 N N -1.094 117.520 118.700 -0.143 0.000 2.815 95 N HA 0.745 5.484 4.740 -0.001 0.000 0.315 95 N C -1.358 173.982 175.510 -0.283 0.000 1.320 95 N CA -0.755 52.123 53.050 -0.288 0.000 0.846 95 N CB 1.542 39.446 38.487 -0.971 0.000 1.344 95 N HN 0.697 nan 8.380 nan 0.000 0.593 96 V N -1.033 118.656 119.914 -0.375 0.000 2.524 96 V HA 0.873 4.992 4.120 -0.001 0.000 0.297 96 V C -0.799 175.014 176.094 -0.468 0.000 1.035 96 V CA -0.435 61.519 62.300 -0.577 0.000 0.867 96 V CB 0.303 31.547 31.823 -0.965 0.000 1.004 96 V HN 1.167 nan 8.190 nan 0.000 0.426 97 A N 3.919 126.423 122.820 -0.527 0.000 2.610 97 A HA 0.864 5.184 4.320 -0.001 0.000 0.291 97 A C -1.940 175.596 177.584 -0.081 0.000 1.086 97 A CA -0.572 51.342 52.037 -0.206 0.000 0.677 97 A CB 1.264 20.066 19.000 -0.330 0.000 1.278 97 A HN 0.572 nan 8.150 nan 0.000 0.414 98 Y N 0.384 120.791 120.300 0.178 0.000 2.301 98 Y HA 0.526 5.075 4.550 -0.001 0.000 0.325 98 Y C 0.192 176.160 175.900 0.113 0.000 1.203 98 Y CA 0.510 58.779 58.100 0.283 0.000 1.255 98 Y CB 1.432 40.060 38.460 0.280 0.000 1.232 98 Y HN 0.742 nan 8.280 nan 0.000 0.501 99 D N 2.245 122.813 120.400 0.281 0.000 2.863 99 D HA 0.552 5.192 4.640 -0.001 0.000 0.245 99 D C -1.871 174.441 176.300 0.020 0.000 1.211 99 D CA -0.350 53.648 54.000 -0.002 0.000 0.888 99 D CB 0.946 41.610 40.800 -0.227 0.000 1.483 99 D HN 0.242 nan 8.370 nan 0.000 0.533 100 L N 3.277 124.407 121.223 -0.156 0.000 2.431 100 L HA 0.554 4.894 4.340 -0.001 0.000 0.266 100 L C -0.949 175.809 176.870 -0.188 0.000 0.978 100 L CA -0.687 54.125 54.840 -0.046 0.000 0.822 100 L CB 1.372 43.461 42.059 0.050 0.000 1.310 100 L HN 0.483 nan 8.230 nan 0.000 0.409 101 F N 0.721 120.775 119.950 0.174 0.000 2.522 101 F HA 0.694 5.221 4.527 -0.001 0.000 0.324 101 F C 0.598 176.498 175.800 0.167 0.000 1.077 101 F CA -0.457 57.629 58.000 0.143 0.000 0.944 101 F CB 2.549 41.586 39.000 0.063 0.000 1.175 101 F HN 0.508 nan 8.300 nan 0.000 0.468 102 T N 0.023 114.817 114.554 0.400 0.000 2.903 102 T HA 0.931 5.280 4.350 -0.001 0.000 0.299 102 T C -1.110 173.713 174.700 0.206 0.000 1.093 102 T CA -0.847 61.434 62.100 0.300 0.000 1.002 102 T CB 1.933 71.018 68.868 0.362 0.000 1.127 102 T HN 1.014 nan 8.240 nan 0.000 0.488 103 A N 0.495 123.398 122.820 0.138 0.000 2.604 103 A HA 0.872 5.192 4.320 -0.001 0.000 0.295 103 A C 0.955 178.637 177.584 0.164 0.000 1.067 103 A CA -0.412 51.642 52.037 0.029 0.000 0.683 103 A CB 0.735 19.532 19.000 -0.338 0.000 1.281 103 A HN 1.609 nan 8.150 nan 0.000 0.407 104 A N 0.903 123.810 122.820 0.145 0.000 1.972 104 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 104 A C 1.028 178.722 177.584 0.182 0.000 1.169 104 A CA 1.687 53.840 52.037 0.193 0.000 0.635 104 A CB -0.420 18.653 19.000 0.122 0.000 0.810 104 A HN 0.803 nan 8.150 nan 0.000 0.446 105 N N 0.080 118.835 118.700 0.091 0.000 2.406 105 N HA 0.232 4.971 4.740 -0.001 0.000 0.251 105 N C -2.197 173.223 175.510 -0.151 0.000 1.069 105 N CA -2.210 50.833 53.050 -0.013 0.000 0.947 105 N CB 1.229 39.752 38.487 0.059 0.000 1.111 105 N HN -0.069 nan 8.380 nan 0.000 0.497 106 P HA -0.060 nan 4.420 nan 0.000 0.219 106 P C 0.132 177.285 177.300 -0.245 0.000 1.146 106 P CA 1.128 63.831 63.100 -0.661 0.000 0.808 106 P CB 0.311 31.489 31.700 -0.870 0.000 0.779 107 N N -1.969 116.635 118.700 -0.159 0.000 2.276 107 N HA -0.032 4.707 4.740 -0.001 0.000 0.212 107 N C 0.425 175.897 175.510 -0.063 0.000 1.127 107 N CA 0.096 53.089 53.050 -0.094 0.000 0.834 107 N CB -0.488 37.942 38.487 -0.095 0.000 1.014 107 N HN 0.313 nan 8.380 nan 0.000 0.491 108 H N 1.893 120.891 119.070 -0.121 0.000 2.871 108 H HA 0.025 4.580 4.556 -0.001 0.000 0.355 108 H C 0.444 175.676 175.328 -0.160 0.000 1.092 108 H CA -0.112 55.858 56.048 -0.130 0.000 1.420 108 H CB 1.290 30.986 29.762 -0.109 0.000 1.400 108 H HN -0.127 nan 8.280 nan 0.000 0.604 109 V N 3.011 122.714 119.914 -0.352 0.000 2.901 109 V HA -0.032 4.088 4.120 -0.001 0.000 0.307 109 V C 1.426 177.418 176.094 -0.170 0.000 1.084 109 V CA 0.436 62.568 62.300 -0.280 0.000 1.184 109 V CB 0.239 31.737 31.823 -0.542 0.000 0.941 109 V HN 0.926 nan 8.190 nan 0.000 0.493 110 T N 0.220 114.705 114.554 -0.116 0.000 3.129 110 T HA 0.032 4.381 4.350 -0.001 0.000 0.251 110 T C 0.959 175.589 174.700 -0.116 0.000 1.117 110 T CA 1.026 63.101 62.100 -0.041 0.000 1.034 110 T CB -0.685 68.229 68.868 0.077 0.000 0.968 110 T HN 1.086 nan 8.240 nan 0.000 0.526 111 Y N 1.433 121.592 120.300 -0.236 0.000 2.457 111 Y HA 0.595 5.145 4.550 -0.001 0.000 0.263 111 Y C 0.503 175.813 175.900 -0.982 0.000 1.164 111 Y CA -0.858 56.996 58.100 -0.409 0.000 1.274 111 Y CB -0.259 38.045 38.460 -0.259 0.000 1.097 111 Y HN 0.410 nan 8.280 nan 0.000 0.523 112 S N -1.451 113.444 115.700 -1.342 0.000 2.757 112 S HA 0.943 5.412 4.470 -0.001 0.000 0.285 112 S C -0.285 173.855 174.600 -0.767 0.000 1.196 112 S CA -0.359 57.103 58.200 -1.229 0.000 0.856 112 S CB 1.574 64.402 63.200 -0.620 0.000 1.212 112 S HN 0.974 nan 8.310 nan 0.000 0.516 113 G N -0.320 108.221 108.800 -0.431 0.000 2.321 113 G HA2 0.409 4.369 3.960 -0.001 0.000 0.296 113 G HA3 0.409 4.369 3.960 -0.001 0.000 0.296 113 G C -1.115 173.653 174.900 -0.221 0.000 1.287 113 G CA -0.165 44.635 45.100 -0.499 0.000 0.846 113 G HN 0.522 nan 8.290 nan 0.000 0.508 114 D N -0.905 119.403 120.400 -0.154 0.000 2.194 114 D HA 0.127 4.767 4.640 -0.001 0.000 0.204 114 D C -0.094 176.014 176.300 -0.320 0.000 0.964 114 D CA 1.581 55.479 54.000 -0.170 0.000 0.846 114 D CB 0.203 40.971 40.800 -0.053 0.000 0.962 114 D HN 0.277 nan 8.370 nan 0.000 0.490 115 Y N -0.503 119.913 120.300 0.193 0.000 2.553 115 Y HA 0.348 4.898 4.550 -0.000 0.000 0.347 115 Y C -0.264 175.802 175.900 0.276 0.000 1.019 115 Y CA -1.121 57.133 58.100 0.257 0.000 1.032 115 Y CB 2.093 40.781 38.460 0.380 0.000 1.284 115 Y HN -0.352 nan 8.280 nan 0.000 0.466 116 E N 2.239 122.648 120.200 0.348 0.000 2.246 116 E HA 0.535 4.884 4.350 -0.001 0.000 0.266 116 E C -2.205 174.433 176.600 0.062 0.000 0.880 116 E CA -0.917 55.535 56.400 0.086 0.000 0.762 116 E CB 1.695 31.396 29.700 0.003 0.000 1.180 116 E HN 0.559 nan 8.360 nan 0.000 0.416 117 L N 5.194 126.386 121.223 -0.052 0.000 2.322 117 L HA 0.574 4.914 4.340 -0.001 0.000 0.281 117 L C -1.355 175.464 176.870 -0.085 0.000 1.014 117 L CA -0.241 54.559 54.840 -0.067 0.000 0.815 117 L CB 1.304 43.181 42.059 -0.303 0.000 1.247 117 L HN 0.721 nan 8.230 nan 0.000 0.421 118 M N 6.289 125.911 119.600 0.036 0.000 2.395 118 M HA 0.503 4.983 4.480 -0.001 0.000 0.307 118 M C -1.231 175.176 176.300 0.178 0.000 1.091 118 M CA -0.392 54.993 55.300 0.141 0.000 0.919 118 M CB 2.404 35.198 32.600 0.324 0.000 1.662 118 M HN 0.444 nan 8.290 nan 0.000 0.440 119 I N 2.126 122.805 120.570 0.182 0.000 2.420 119 I HA 0.254 4.423 4.170 -0.001 0.000 0.282 119 I C -1.450 174.948 176.117 0.469 0.000 1.019 119 I CA -0.410 60.920 61.300 0.050 0.000 1.130 119 I CB 1.085 38.780 38.000 -0.508 0.000 1.262 119 I HN 0.620 nan 8.210 nan 0.000 0.454 120 W N 7.104 128.530 121.300 0.210 0.000 2.433 120 W HA 0.336 4.995 4.660 -0.001 0.000 0.331 120 W C 0.877 177.617 176.519 0.368 0.000 1.110 120 W CA -0.686 56.803 57.345 0.239 0.000 1.450 120 W CB 0.310 29.880 29.460 0.184 0.000 1.348 120 W HN 0.488 nan 8.180 nan 0.000 0.415 121 L N 2.796 124.329 121.223 0.516 0.000 2.395 121 L HA 0.200 4.539 4.340 -0.001 0.000 0.218 121 L C 1.320 178.548 176.870 0.596 0.000 1.130 121 L CA 0.540 55.723 54.840 0.572 0.000 0.826 121 L CB -0.462 42.002 42.059 0.674 0.000 0.941 121 L HN 0.421 nan 8.230 nan 0.000 0.451 122 G N -0.054 108.996 108.800 0.416 0.000 2.659 122 G HA2 0.516 4.476 3.960 -0.001 0.000 0.296 122 G HA3 0.516 4.476 3.960 -0.001 0.000 0.296 122 G C -1.510 173.613 174.900 0.372 0.000 1.369 122 G CA -0.352 45.028 45.100 0.466 0.000 0.937 122 G HN -0.142 nan 8.290 nan 0.000 0.485 123 K N 1.123 121.743 120.400 0.367 0.000 2.652 123 K HA 0.426 4.745 4.320 -0.001 0.000 0.249 123 K C -1.869 174.831 176.600 0.166 0.000 0.986 123 K CA -0.662 55.812 56.287 0.311 0.000 0.867 123 K CB 1.470 34.180 32.500 0.349 0.000 1.201 123 K HN 0.451 nan 8.250 nan 0.000 0.450 124 Y N 1.743 122.059 120.300 0.026 0.000 2.377 124 Y HA 0.544 5.093 4.550 -0.001 0.000 0.339 124 Y C 0.886 176.765 175.900 -0.036 0.000 1.011 124 Y CA 0.666 58.757 58.100 -0.015 0.000 1.093 124 Y CB 2.141 40.540 38.460 -0.101 0.000 1.201 124 Y HN 0.916 nan 8.280 nan 0.000 0.455 125 G N 2.606 111.447 108.800 0.068 0.000 2.693 125 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.226 125 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.226 125 G C -0.362 174.524 174.900 -0.024 0.000 1.354 125 G CA -0.167 44.945 45.100 0.019 0.000 0.873 125 G HN 0.820 nan 8.290 nan 0.000 0.562 126 D N -0.090 120.278 120.400 -0.053 0.000 2.434 126 D HA 0.264 4.904 4.640 -0.001 0.000 0.232 126 D C 1.445 177.669 176.300 -0.127 0.000 1.166 126 D CA 0.199 54.161 54.000 -0.063 0.000 0.830 126 D CB -0.636 40.137 40.800 -0.045 0.000 0.960 126 D HN 1.038 nan 8.370 nan 0.000 0.497 127 I N -2.604 117.844 120.570 -0.203 0.000 2.882 127 I HA 0.610 4.780 4.170 -0.001 0.000 0.286 127 I C 0.389 176.409 176.117 -0.161 0.000 1.139 127 I CA -0.707 60.365 61.300 -0.380 0.000 1.379 127 I CB 1.140 38.702 38.000 -0.730 0.000 1.410 127 I HN -0.028 nan 8.210 nan 0.000 0.594 128 G N 3.743 112.458 108.800 -0.143 0.000 2.591 128 G HA2 0.685 4.644 3.960 -0.001 0.000 0.306 128 G HA3 0.685 4.644 3.960 -0.001 0.000 0.306 128 G C -2.866 171.974 174.900 -0.099 0.000 1.334 128 G CA -1.327 43.694 45.100 -0.130 0.000 0.981 128 G HN 0.530 nan 8.290 nan 0.000 0.491 129 P HA 0.304 nan 4.420 nan 0.000 0.275 129 P C 0.182 177.345 177.300 -0.229 0.000 1.266 129 P CA -0.581 62.179 63.100 -0.565 0.000 0.793 129 P CB 0.833 31.675 31.700 -1.430 0.000 1.074 130 I N -0.003 120.510 120.570 -0.094 0.000 2.634 130 I HA 0.307 4.476 4.170 -0.001 0.000 0.284 130 I C 1.351 177.439 176.117 -0.048 0.000 1.124 130 I CA 0.786 62.065 61.300 -0.035 0.000 1.417 130 I CB -0.462 37.526 38.000 -0.019 0.000 1.396 130 I HN 0.674 nan 8.210 nan 0.000 0.571 131 G N 4.794 113.575 108.800 -0.031 0.000 2.542 131 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.235 131 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.235 131 G C -0.400 174.553 174.900 0.089 0.000 1.286 131 G CA -0.141 44.938 45.100 -0.034 0.000 0.904 131 G HN 0.998 nan 8.290 nan 0.000 0.577 132 S N -1.568 114.178 115.700 0.077 0.000 2.599 132 S HA 0.766 5.235 4.470 -0.001 0.000 0.294 132 S C 0.063 174.566 174.600 -0.160 0.000 1.094 132 S CA 0.654 58.890 58.200 0.060 0.000 0.931 132 S CB 1.848 65.055 63.200 0.011 0.000 1.093 132 S HN 2.186 nan 8.310 nan 0.000 0.488 133 S N 0.011 115.423 115.700 -0.481 0.000 2.552 133 S HA 0.092 4.561 4.470 -0.001 0.000 0.289 133 S C 0.523 174.910 174.600 -0.354 0.000 1.304 133 S CA 0.052 57.763 58.200 -0.816 0.000 1.063 133 S CB 0.437 63.226 63.200 -0.685 0.000 0.848 133 S HN 0.774 nan 8.310 nan 0.000 0.499 134 Q N 2.765 122.382 119.800 -0.306 0.000 2.247 134 Q HA 0.411 4.751 4.340 -0.001 0.000 0.211 134 Q C 0.628 176.569 176.000 -0.098 0.000 0.861 134 Q CA 0.720 56.452 55.803 -0.119 0.000 0.949 134 Q CB 0.483 29.197 28.738 -0.041 0.000 1.115 134 Q HN 1.116 nan 8.270 nan 0.000 0.507 135 G N -0.804 107.906 108.800 -0.149 0.000 2.631 135 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.504 135 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.504 135 G C -0.563 174.302 174.900 -0.057 0.000 1.306 135 G CA -0.546 44.503 45.100 -0.084 0.000 0.897 135 G HN 0.063 nan 8.290 nan 0.000 0.520 136 T N 0.387 114.932 114.554 -0.015 0.000 2.897 136 T HA 0.626 4.976 4.350 -0.001 0.000 0.294 136 T C 0.555 175.273 174.700 0.030 0.000 1.004 136 T CA 0.451 62.561 62.100 0.018 0.000 1.106 136 T CB 1.182 70.062 68.868 0.021 0.000 0.949 136 T HN 1.912 nan 8.240 nan 0.000 0.520 137 V N 0.850 120.794 119.914 0.049 0.000 2.971 137 V HA 0.675 4.794 4.120 -0.001 0.000 0.309 137 V C -0.829 175.318 176.094 0.088 0.000 1.130 137 V CA -1.210 61.087 62.300 -0.006 0.000 0.964 137 V CB 2.301 33.944 31.823 -0.300 0.000 1.029 137 V HN 0.755 nan 8.190 nan 0.000 0.427 138 N N 1.950 120.682 118.700 0.053 0.000 2.419 138 N HA 0.681 5.420 4.740 -0.001 0.000 0.277 138 N C -1.433 174.099 175.510 0.037 0.000 1.006 138 N CA -0.159 52.953 53.050 0.104 0.000 0.923 138 N CB 1.841 40.371 38.487 0.073 0.000 1.140 138 N HN 0.746 nan 8.380 nan 0.000 0.488 139 V N 1.692 121.664 119.914 0.097 0.000 2.655 139 V HA 0.457 4.576 4.120 -0.001 0.000 0.301 139 V C 0.871 176.935 176.094 -0.051 0.000 1.082 139 V CA -0.347 61.822 62.300 -0.219 0.000 0.899 139 V CB 1.270 32.507 31.823 -0.976 0.000 1.014 139 V HN 0.877 nan 8.190 nan 0.000 0.429 140 G N 3.109 111.858 108.800 -0.086 0.000 2.179 140 G HA2 0.065 4.024 3.960 -0.001 0.000 0.257 140 G HA3 0.065 4.024 3.960 -0.001 0.000 0.257 140 G C 1.205 176.167 174.900 0.105 0.000 1.010 140 G CA 0.934 46.049 45.100 0.025 0.000 0.736 140 G HN 2.504 nan 8.290 nan 0.000 0.513 141 G N -1.719 107.134 108.800 0.089 0.000 2.157 141 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.248 141 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.248 141 G C 0.082 175.030 174.900 0.080 0.000 0.979 141 G CA 1.322 46.466 45.100 0.074 0.000 0.650 141 G HN 1.636 nan 8.290 nan 0.000 0.529 142 Q N 0.145 120.027 119.800 0.136 0.000 2.394 142 Q HA 0.698 5.038 4.340 -0.001 0.000 0.273 142 Q C -0.475 175.434 176.000 -0.151 0.000 1.089 142 Q CA -0.505 55.281 55.803 -0.028 0.000 0.812 142 Q CB 1.566 30.268 28.738 -0.060 0.000 1.353 142 Q HN 0.184 nan 8.270 nan 0.000 0.438 143 S N 2.039 117.545 115.700 -0.324 0.000 2.554 143 S HA 0.598 5.068 4.470 -0.001 0.000 0.278 143 S C -1.470 172.860 174.600 -0.449 0.000 1.242 143 S CA -0.413 57.661 58.200 -0.210 0.000 1.051 143 S CB 0.337 63.478 63.200 -0.098 0.000 0.986 143 S HN 0.454 nan 8.310 nan 0.000 0.502 144 W N 0.098 121.454 121.300 0.093 0.000 3.033 144 W HA 0.418 5.078 4.660 -0.001 0.000 0.336 144 W C -0.560 175.996 176.519 0.062 0.000 1.173 144 W CA -0.835 56.596 57.345 0.143 0.000 1.185 144 W CB 0.728 30.370 29.460 0.304 0.000 1.425 144 W HN 0.281 nan 8.180 nan 0.000 0.536 145 T N 3.302 118.032 114.554 0.293 0.000 2.738 145 T HA 0.367 4.716 4.350 -0.001 0.000 0.298 145 T C -0.874 173.884 174.700 0.096 0.000 0.962 145 T CA -0.389 61.786 62.100 0.125 0.000 0.972 145 T CB 0.216 69.167 68.868 0.137 0.000 0.928 145 T HN 0.259 nan 8.240 nan 0.000 0.474 146 L N 5.604 126.773 121.223 -0.091 0.000 2.265 146 L HA 0.473 4.813 4.340 -0.001 0.000 0.288 146 L C -1.283 175.472 176.870 -0.191 0.000 1.058 146 L CA -0.394 54.306 54.840 -0.233 0.000 0.809 146 L CB -0.135 41.686 42.059 -0.397 0.000 1.179 146 L HN 0.507 nan 8.230 nan 0.000 0.429 147 Y N 4.957 125.135 120.300 -0.205 0.000 2.387 147 Y HA 0.515 5.064 4.550 -0.001 0.000 0.330 147 Y C -0.717 175.135 175.900 -0.080 0.000 1.133 147 Y CA -0.119 57.896 58.100 -0.142 0.000 1.152 147 Y CB 1.543 39.868 38.460 -0.225 0.000 1.215 147 Y HN 0.573 nan 8.280 nan 0.000 0.466 148 Y N 0.719 120.964 120.300 -0.092 0.000 2.504 148 Y HA 0.795 5.344 4.550 -0.001 0.000 0.344 148 Y C -0.621 175.162 175.900 -0.194 0.000 1.023 148 Y CA -1.013 56.909 58.100 -0.298 0.000 1.020 148 Y CB 2.004 40.263 38.460 -0.336 0.000 1.282 148 Y HN 0.706 nan 8.280 nan 0.000 0.454 149 G N 2.764 110.888 108.800 -1.128 0.000 2.451 149 G HA2 0.355 4.314 3.960 -0.001 0.000 0.292 149 G HA3 0.355 4.314 3.960 -0.001 0.000 0.292 149 G C -2.581 171.892 174.900 -0.712 0.000 1.427 149 G CA -0.902 43.713 45.100 -0.809 0.000 0.792 149 G HN 0.490 nan 8.290 nan 0.000 0.498 150 Y N -0.060 119.997 120.300 -0.405 0.000 2.376 150 Y HA 0.591 5.140 4.550 -0.001 0.000 0.325 150 Y C 0.839 176.657 175.900 -0.137 0.000 1.199 150 Y CA -0.488 57.469 58.100 -0.238 0.000 1.206 150 Y CB 2.116 40.476 38.460 -0.167 0.000 1.229 150 Y HN 0.497 nan 8.280 nan 0.000 0.480 151 N N 1.448 120.179 118.700 0.052 0.000 2.750 151 N HA 0.401 5.140 4.740 -0.001 0.000 0.253 151 N C -0.079 175.466 175.510 0.060 0.000 1.408 151 N CA 0.322 53.395 53.050 0.038 0.000 0.780 151 N CB 0.153 38.650 38.487 0.017 0.000 1.191 151 N HN 0.972 nan 8.380 nan 0.000 0.511 152 G N 1.265 110.111 108.800 0.077 0.000 2.509 152 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.259 152 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.259 152 G C 0.717 175.692 174.900 0.126 0.000 1.169 152 G CA 0.068 45.206 45.100 0.064 0.000 0.953 152 G HN 0.577 nan 8.290 nan 0.000 0.563 153 A N -0.170 122.706 122.820 0.095 0.000 2.167 153 A HA 0.526 4.845 4.320 -0.001 0.000 0.214 153 A C 1.543 179.193 177.584 0.110 0.000 1.151 153 A CA 1.755 53.871 52.037 0.132 0.000 0.735 153 A CB -0.171 18.867 19.000 0.063 0.000 0.802 153 A HN 1.219 nan 8.150 nan 0.000 0.467 154 M N 0.933 120.552 119.600 0.032 0.000 2.217 154 M HA 0.187 4.666 4.480 -0.001 0.000 0.354 154 M C -0.714 175.459 176.300 -0.212 0.000 1.225 154 M CA 0.083 55.334 55.300 -0.081 0.000 1.137 154 M CB 0.577 33.166 32.600 -0.018 0.000 1.576 154 M HN 0.331 nan 8.290 nan 0.000 0.461 155 Q N 3.737 123.320 119.800 -0.361 0.000 2.290 155 Q HA 0.487 4.826 4.340 -0.001 0.000 0.259 155 Q C -1.322 174.599 176.000 -0.131 0.000 0.941 155 Q CA -0.702 54.827 55.803 -0.456 0.000 0.912 155 Q CB 1.993 30.536 28.738 -0.325 0.000 1.244 155 Q HN 0.566 nan 8.270 nan 0.000 0.441 156 V N 3.570 123.331 119.914 -0.255 0.000 2.417 156 V HA 0.340 4.460 4.120 -0.001 0.000 0.291 156 V C -1.080 174.915 176.094 -0.165 0.000 1.024 156 V CA -0.773 61.469 62.300 -0.097 0.000 0.861 156 V CB 0.634 32.408 31.823 -0.080 0.000 0.985 156 V HN 0.654 nan 8.190 nan 0.000 0.436 157 Y N 1.990 122.345 120.300 0.092 0.000 2.328 157 Y HA 0.533 5.083 4.550 -0.001 0.000 0.337 157 Y C 0.598 176.481 175.900 -0.028 0.000 0.966 157 Y CA -0.287 57.836 58.100 0.038 0.000 1.136 157 Y CB 2.114 40.589 38.460 0.025 0.000 1.170 157 Y HN 0.567 nan 8.280 nan 0.000 0.470 158 S N 4.493 120.201 115.700 0.013 0.000 2.530 158 S HA 0.460 4.929 4.470 -0.001 0.000 0.322 158 S C -1.089 173.436 174.600 -0.125 0.000 1.085 158 S CA -0.687 57.471 58.200 -0.070 0.000 1.096 158 S CB 0.135 63.126 63.200 -0.350 0.000 0.988 158 S HN 0.373 nan 8.310 nan 0.000 0.466 159 F N 2.418 122.334 119.950 -0.057 0.000 2.375 159 F HA 0.345 4.871 4.527 -0.001 0.000 0.362 159 F C 0.179 176.108 175.800 0.216 0.000 1.129 159 F CA -0.761 57.257 58.000 0.030 0.000 1.154 159 F CB 0.628 39.493 39.000 -0.225 0.000 1.205 159 F HN 0.189 nan 8.300 nan 0.000 0.513 160 V N 4.111 124.271 119.914 0.410 0.000 2.370 160 V HA 0.571 4.691 4.120 -0.001 0.000 0.279 160 V C 0.501 176.933 176.094 0.563 0.000 1.029 160 V CA -1.181 61.361 62.300 0.405 0.000 0.870 160 V CB 0.890 32.760 31.823 0.079 0.000 0.984 160 V HN 0.857 nan 8.190 nan 0.000 0.451 161 A N 3.905 127.072 122.820 0.579 0.000 2.498 161 A HA 0.194 4.514 4.320 -0.001 0.000 0.239 161 A C 0.874 178.521 177.584 0.105 0.000 1.068 161 A CA 0.042 52.167 52.037 0.147 0.000 0.766 161 A CB 0.119 19.194 19.000 0.126 0.000 1.003 161 A HN 0.915 nan 8.150 nan 0.000 0.497 162 Q N -0.055 119.726 119.800 -0.030 0.000 2.403 162 Q HA 0.106 4.445 4.340 -0.001 0.000 0.203 162 Q C -0.574 175.431 176.000 0.008 0.000 0.932 162 Q CA 0.672 56.480 55.803 0.007 0.000 0.945 162 Q CB 0.410 29.132 28.738 -0.026 0.000 1.045 162 Q HN 0.762 nan 8.270 nan 0.000 0.511 163 T N 0.392 114.954 114.554 0.013 0.000 3.041 163 T HA 0.173 4.522 4.350 -0.001 0.000 0.321 163 T C -0.877 173.880 174.700 0.094 0.000 1.184 163 T CA -0.943 61.174 62.100 0.030 0.000 1.050 163 T CB 1.249 70.116 68.868 -0.001 0.000 1.159 163 T HN 0.032 nan 8.240 nan 0.000 0.469 164 N N 2.531 121.307 118.700 0.128 0.000 2.414 164 N HA 0.058 4.797 4.740 -0.001 0.000 0.268 164 N C -0.300 175.331 175.510 0.203 0.000 1.286 164 N CA 0.537 53.747 53.050 0.266 0.000 0.896 164 N CB 0.530 39.179 38.487 0.270 0.000 1.093 164 N HN 0.495 nan 8.380 nan 0.000 0.480 165 T N 0.980 115.737 114.554 0.338 0.000 3.016 165 T HA 0.118 4.468 4.350 -0.001 0.000 0.335 165 T C 1.606 176.438 174.700 0.221 0.000 1.176 165 T CA -0.626 61.629 62.100 0.258 0.000 0.987 165 T CB 0.195 69.252 68.868 0.315 0.000 1.073 165 T HN 0.496 nan 8.240 nan 0.000 0.547 166 T N -0.493 113.903 114.554 -0.263 0.000 3.085 166 T HA 0.078 4.427 4.350 -0.001 0.000 0.263 166 T C 0.673 175.144 174.700 -0.382 0.000 1.127 166 T CA 0.174 61.736 62.100 -0.897 0.000 1.103 166 T CB -0.093 68.270 68.868 -0.842 0.000 0.921 166 T HN 0.267 nan 8.240 nan 0.000 0.510 167 N N 0.989 119.666 118.700 -0.038 0.000 2.716 167 N HA 0.387 5.127 4.740 -0.001 0.000 0.253 167 N C -2.009 173.638 175.510 0.228 0.000 1.170 167 N CA -0.662 52.431 53.050 0.073 0.000 0.807 167 N CB 0.923 39.419 38.487 0.016 0.000 1.183 167 N HN 0.363 nan 8.380 nan 0.000 0.524 168 Y N 1.039 121.455 120.300 0.194 0.000 2.420 168 Y HA 0.721 5.271 4.550 -0.001 0.000 0.334 168 Y C -0.443 175.579 175.900 0.203 0.000 1.094 168 Y CA -0.794 57.457 58.100 0.253 0.000 1.126 168 Y CB 1.687 40.399 38.460 0.420 0.000 1.217 168 Y HN 0.238 nan 8.280 nan 0.000 0.462 169 S N 3.435 118.743 115.700 -0.654 0.000 2.750 169 S HA 0.778 5.247 4.470 -0.001 0.000 0.276 169 S C -0.782 173.364 174.600 -0.756 0.000 1.165 169 S CA 0.208 58.113 58.200 -0.491 0.000 1.047 169 S CB 0.243 63.323 63.200 -0.200 0.000 1.056 169 S HN 1.290 nan 8.310 nan 0.000 0.481 170 G N 1.930 110.403 108.800 -0.545 0.000 2.706 170 G HA2 0.563 4.522 3.960 -0.001 0.000 0.307 170 G HA3 0.563 4.522 3.960 -0.001 0.000 0.307 170 G C -2.164 172.752 174.900 0.026 0.000 1.307 170 G CA -0.427 44.543 45.100 -0.217 0.000 0.790 170 G HN 0.527 nan 8.290 nan 0.000 0.503 171 D N -0.322 120.155 120.400 0.129 0.000 2.575 171 D HA 0.317 4.956 4.640 -0.001 0.000 0.250 171 D C 1.310 177.715 176.300 0.175 0.000 1.279 171 D CA -0.508 53.567 54.000 0.124 0.000 0.925 171 D CB 2.058 42.904 40.800 0.075 0.000 1.261 171 D HN 0.051 nan 8.370 nan 0.000 0.567 172 V N 4.186 124.167 119.914 0.113 0.000 2.546 172 V HA -0.255 3.864 4.120 -0.001 0.000 0.254 172 V C 2.405 178.575 176.094 0.127 0.000 1.076 172 V CA 1.664 63.969 62.300 0.008 0.000 1.087 172 V CB -0.401 31.289 31.823 -0.222 0.000 0.674 172 V HN 0.449 nan 8.190 nan 0.000 0.470 173 K N 1.208 121.708 120.400 0.167 0.000 2.152 173 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 173 K C 1.784 178.462 176.600 0.129 0.000 1.048 173 K CA 1.585 57.997 56.287 0.210 0.000 0.933 173 K CB -0.468 32.102 32.500 0.117 0.000 0.721 173 K HN 0.485 nan 8.250 nan 0.000 0.447 174 N N -0.252 118.470 118.700 0.037 0.000 2.223 174 N HA -0.137 4.602 4.740 -0.001 0.000 0.185 174 N C 1.511 176.846 175.510 -0.292 0.000 1.016 174 N CA 1.232 54.206 53.050 -0.126 0.000 0.863 174 N CB -0.247 38.105 38.487 -0.225 0.000 0.983 174 N HN 0.214 nan 8.380 nan 0.000 0.429 175 F N -0.030 119.683 119.950 -0.394 0.000 2.206 175 F HA 0.065 4.592 4.527 -0.001 0.000 0.298 175 F C 2.066 177.609 175.800 -0.429 0.000 1.090 175 F CA 0.514 58.093 58.000 -0.701 0.000 1.323 175 F CB -0.743 37.537 39.000 -1.200 0.000 1.028 175 F HN -0.074 nan 8.300 nan 0.000 0.492 176 F N 0.631 120.536 119.950 -0.075 0.000 2.134 176 F HA -0.220 4.306 4.527 -0.001 0.000 0.299 176 F C 2.216 177.985 175.800 -0.051 0.000 1.097 176 F CA 0.974 58.901 58.000 -0.121 0.000 1.264 176 F CB -0.609 38.361 39.000 -0.050 0.000 1.001 176 F HN -0.077 nan 8.300 nan 0.000 0.479 177 N N -0.335 118.458 118.700 0.155 0.000 2.104 177 N HA -0.263 4.476 4.740 -0.001 0.000 0.190 177 N C 1.687 177.217 175.510 0.033 0.000 1.024 177 N CA 1.380 54.476 53.050 0.077 0.000 0.853 177 N CB -0.926 37.583 38.487 0.036 0.000 1.008 177 N HN 0.356 nan 8.380 nan 0.000 0.424 178 Y N 1.457 121.712 120.300 -0.075 0.000 2.181 178 Y HA -0.069 4.481 4.550 -0.001 0.000 0.288 178 Y C 2.108 177.967 175.900 -0.068 0.000 1.146 178 Y CA 1.304 59.365 58.100 -0.063 0.000 1.164 178 Y CB -0.261 38.170 38.460 -0.048 0.000 0.982 178 Y HN -0.016 nan 8.280 nan 0.000 0.515 179 L N -0.046 121.148 121.223 -0.050 0.000 2.109 179 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 179 L C 2.740 179.532 176.870 -0.131 0.000 1.086 179 L CA 1.306 55.998 54.840 -0.247 0.000 0.760 179 L CB -0.603 41.151 42.059 -0.508 0.000 0.910 179 L HN 0.140 nan 8.230 nan 0.000 0.437 180 R N 0.533 121.041 120.500 0.013 0.000 2.092 180 R HA -0.162 4.178 4.340 -0.001 0.000 0.231 180 R C 1.067 177.326 176.300 -0.069 0.000 1.119 180 R CA 1.828 57.957 56.100 0.049 0.000 0.970 180 R CB -0.102 30.247 30.300 0.083 0.000 0.864 180 R HN 0.346 nan 8.270 nan 0.000 0.440 181 D N -0.551 119.765 120.400 -0.141 0.000 2.350 181 D HA 0.038 4.677 4.640 -0.001 0.000 0.213 181 D C 0.612 176.761 176.300 -0.253 0.000 1.031 181 D CA 0.393 54.290 54.000 -0.172 0.000 0.861 181 D CB 0.257 40.964 40.800 -0.155 0.000 0.926 181 D HN 0.300 nan 8.370 nan 0.000 0.520 182 N N -0.348 118.129 118.700 -0.373 0.000 2.129 182 N HA 0.038 4.777 4.740 -0.001 0.000 0.222 182 N C 0.716 176.070 175.510 -0.262 0.000 1.303 182 N CA 0.014 52.830 53.050 -0.391 0.000 0.897 182 N CB 1.194 39.225 38.487 -0.761 0.000 1.093 182 N HN -0.064 nan 8.380 nan 0.000 0.501 183 K N 0.313 120.574 120.400 -0.231 0.000 2.501 183 K HA 0.258 4.577 4.320 -0.001 0.000 0.204 183 K C 0.613 177.180 176.600 -0.055 0.000 1.067 183 K CA -0.058 56.142 56.287 -0.145 0.000 1.060 183 K CB 1.138 33.501 32.500 -0.229 0.000 0.873 183 K HN 0.167 nan 8.250 nan 0.000 0.540 184 G N 2.116 110.884 108.800 -0.054 0.000 2.198 184 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 184 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 184 G C -0.163 174.748 174.900 0.018 0.000 1.025 184 G CA 0.372 45.465 45.100 -0.012 0.000 0.769 184 G HN 0.417 nan 8.290 nan 0.000 0.507 185 Y N 0.863 121.068 120.300 -0.157 0.000 2.526 185 Y HA 0.396 4.946 4.550 -0.001 0.000 0.330 185 Y C 0.653 176.457 175.900 -0.161 0.000 1.156 185 Y CA -0.849 57.112 58.100 -0.231 0.000 1.419 185 Y CB 0.644 38.915 38.460 -0.315 0.000 1.250 185 Y HN 0.174 nan 8.280 nan 0.000 0.540 186 N N 5.119 123.417 118.700 -0.669 0.000 2.968 186 N HA 0.198 4.938 4.740 -0.001 0.000 0.271 186 N C 0.511 175.565 175.510 -0.759 0.000 1.174 186 N CA 0.495 53.232 53.050 -0.521 0.000 1.096 186 N CB 0.148 38.466 38.487 -0.281 0.000 1.403 186 N HN 0.764 nan 8.380 nan 0.000 0.522 187 A N 2.348 124.790 122.820 -0.630 0.000 2.019 187 A HA -0.037 4.283 4.320 -0.001 0.000 0.219 187 A C 2.111 179.495 177.584 -0.333 0.000 1.164 187 A CA 1.483 53.255 52.037 -0.441 0.000 0.644 187 A CB -0.593 18.333 19.000 -0.124 0.000 0.805 187 A HN 0.622 nan 8.150 nan 0.000 0.449 188 A N -0.942 121.717 122.820 -0.269 0.000 2.015 188 A HA 0.239 4.559 4.320 -0.001 0.000 0.219 188 A C 1.928 179.365 177.584 -0.244 0.000 1.163 188 A CA 1.556 53.463 52.037 -0.218 0.000 0.646 188 A CB -0.567 18.342 19.000 -0.151 0.000 0.806 188 A HN 0.852 nan 8.150 nan 0.000 0.448 189 G N -1.610 107.041 108.800 -0.248 0.000 3.651 189 G HA2 0.365 4.324 3.960 -0.001 0.000 0.279 189 G HA3 0.365 4.324 3.960 -0.001 0.000 0.279 189 G C 0.032 174.836 174.900 -0.160 0.000 1.024 189 G CA -0.196 44.795 45.100 -0.181 0.000 0.813 189 G HN 0.254 nan 8.290 nan 0.000 0.518 190 Q N 0.601 120.233 119.800 -0.279 0.000 2.322 190 Q HA 0.403 4.743 4.340 -0.001 0.000 0.265 190 Q C -1.406 174.468 176.000 -0.211 0.000 0.985 190 Q CA -0.595 55.126 55.803 -0.138 0.000 0.849 190 Q CB 2.159 30.796 28.738 -0.167 0.000 1.274 190 Q HN 0.349 nan 8.270 nan 0.000 0.449 191 Y N 0.099 120.377 120.300 -0.037 0.000 2.361 191 Y HA 0.270 4.819 4.550 -0.001 0.000 0.332 191 Y C 0.495 176.389 175.900 -0.011 0.000 1.101 191 Y CA -0.835 57.243 58.100 -0.036 0.000 1.137 191 Y CB 1.260 39.717 38.460 -0.005 0.000 1.207 191 Y HN 0.220 nan 8.280 nan 0.000 0.463 192 V N 5.522 125.492 119.914 0.093 0.000 2.415 192 V HA 0.004 4.123 4.120 -0.001 0.000 0.267 192 V C 0.858 177.057 176.094 0.173 0.000 1.042 192 V CA 0.251 62.608 62.300 0.095 0.000 1.000 192 V CB 0.045 31.881 31.823 0.022 0.000 1.015 192 V HN 0.810 nan 8.190 nan 0.000 0.478 193 L N 3.796 125.145 121.223 0.211 0.000 2.416 193 L HA 0.185 4.525 4.340 -0.001 0.000 0.216 193 L C 0.924 177.937 176.870 0.240 0.000 1.098 193 L CA 0.485 55.449 54.840 0.206 0.000 0.840 193 L CB 0.072 42.247 42.059 0.194 0.000 0.981 193 L HN 0.819 nan 8.230 nan 0.000 0.462 194 S N -2.219 113.655 115.700 0.290 0.000 2.625 194 S HA 0.443 4.912 4.470 -0.001 0.000 0.271 194 S C -1.307 173.525 174.600 0.386 0.000 1.161 194 S CA -0.626 57.771 58.200 0.329 0.000 0.820 194 S CB 1.979 65.406 63.200 0.378 0.000 1.137 194 S HN 0.108 nan 8.310 nan 0.000 0.470 195 Y N 1.048 121.517 120.300 0.283 0.000 2.379 195 Y HA 0.338 4.887 4.550 -0.001 0.000 0.342 195 Y C -1.094 175.056 175.900 0.417 0.000 1.126 195 Y CA -0.515 57.799 58.100 0.356 0.000 1.310 195 Y CB 0.782 39.455 38.460 0.354 0.000 1.115 195 Y HN 0.832 nan 8.280 nan 0.000 0.505 196 Q N 3.761 123.933 119.800 0.620 0.000 2.416 196 Q HA 0.536 4.876 4.340 -0.001 0.000 0.279 196 Q C -1.885 174.247 176.000 0.221 0.000 1.101 196 Q CA -1.164 54.826 55.803 0.313 0.000 0.830 196 Q CB 3.575 32.496 28.738 0.305 0.000 1.402 196 Q HN 0.539 nan 8.270 nan 0.000 0.445 197 F N -0.277 119.380 119.950 -0.489 0.000 2.588 197 F HA 0.699 5.225 4.527 -0.001 0.000 0.318 197 F C -0.559 174.899 175.800 -0.571 0.000 1.155 197 F CA -0.031 57.545 58.000 -0.707 0.000 0.967 197 F CB 1.626 39.720 39.000 -1.510 0.000 1.236 197 F HN 0.636 nan 8.300 nan 0.000 0.455 198 G N 2.127 110.282 108.800 -1.076 0.000 2.510 198 G HA2 0.482 4.441 3.960 -0.001 0.000 0.277 198 G HA3 0.482 4.441 3.960 -0.001 0.000 0.277 198 G C -1.595 172.902 174.900 -0.671 0.000 1.223 198 G CA -0.194 44.401 45.100 -0.841 0.000 0.887 198 G HN 0.683 nan 8.290 nan 0.000 0.485 199 T N 0.087 114.407 114.554 -0.390 0.000 2.886 199 T HA 0.592 4.941 4.350 -0.001 0.000 0.292 199 T C -1.491 173.144 174.700 -0.108 0.000 1.012 199 T CA -0.367 61.594 62.100 -0.232 0.000 0.982 199 T CB 1.697 70.480 68.868 -0.142 0.000 1.018 199 T HN 0.346 nan 8.240 nan 0.000 0.451 200 E N 5.880 125.984 120.200 -0.160 0.000 2.073 200 E HA 0.364 4.713 4.350 -0.001 0.000 0.269 200 E C -2.421 173.949 176.600 -0.383 0.000 0.917 200 E CA -1.964 54.286 56.400 -0.251 0.000 0.757 200 E CB 1.644 31.181 29.700 -0.272 0.000 1.111 200 E HN 0.465 nan 8.360 nan 0.000 0.410 201 P HA 0.245 nan 4.420 nan 0.000 0.290 201 P C -0.623 176.252 177.300 -0.708 0.000 1.283 201 P CA -0.425 62.210 63.100 -0.776 0.000 0.869 201 P CB 1.182 31.866 31.700 -1.693 0.000 1.100 202 F N -0.375 119.313 119.950 -0.438 0.000 2.539 202 F HA 0.209 4.736 4.527 -0.001 0.000 0.277 202 F C 1.424 177.148 175.800 -0.128 0.000 0.925 202 F CA 0.991 58.826 58.000 -0.274 0.000 1.193 202 F CB -0.434 38.480 39.000 -0.143 0.000 1.128 202 F HN 0.300 nan 8.300 nan 0.000 0.740 203 T N -2.092 112.608 114.554 0.244 0.000 2.843 203 T HA 0.709 5.058 4.350 -0.001 0.000 0.302 203 T C -0.108 174.851 174.700 0.431 0.000 1.232 203 T CA -0.433 61.848 62.100 0.300 0.000 1.009 203 T CB 1.600 70.590 68.868 0.203 0.000 1.254 203 T HN 0.964 nan 8.240 nan 0.000 0.504 204 G N 0.789 109.814 108.800 0.375 0.000 2.428 204 G HA2 0.362 4.322 3.960 -0.001 0.000 0.202 204 G HA3 0.362 4.322 3.960 -0.001 0.000 0.202 204 G C -0.434 174.541 174.900 0.126 0.000 1.247 204 G CA 0.079 45.327 45.100 0.247 0.000 1.020 204 G HN 2.314 nan 8.290 nan 0.000 0.529 205 S N -0.848 114.699 115.700 -0.256 0.000 2.575 205 S HA 0.929 5.399 4.470 -0.001 0.000 0.278 205 S C -0.122 173.891 174.600 -0.979 0.000 1.139 205 S CA 0.644 58.465 58.200 -0.631 0.000 0.954 205 S CB 1.728 64.742 63.200 -0.311 0.000 1.054 205 S HN 2.577 nan 8.310 nan 0.000 0.483 206 G N 0.608 108.414 108.800 -1.658 0.000 2.677 206 G HA2 0.675 4.634 3.960 -0.001 0.000 0.291 206 G HA3 0.675 4.634 3.960 -0.001 0.000 0.291 206 G C -1.552 172.891 174.900 -0.761 0.000 1.435 206 G CA -0.739 43.734 45.100 -1.046 0.000 0.826 206 G HN 0.748 nan 8.290 nan 0.000 0.491 207 T N 0.922 115.342 114.554 -0.223 0.000 2.965 207 T HA 0.399 4.749 4.350 -0.001 0.000 0.306 207 T C -0.969 173.534 174.700 -0.328 0.000 0.991 207 T CA -0.323 61.660 62.100 -0.194 0.000 1.001 207 T CB 1.342 70.127 68.868 -0.139 0.000 0.984 207 T HN 0.563 nan 8.240 nan 0.000 0.446 208 L N 4.265 125.191 121.223 -0.495 0.000 2.260 208 L HA 0.615 4.954 4.340 -0.001 0.000 0.289 208 L C -0.216 176.388 176.870 -0.444 0.000 1.057 208 L CA -0.315 54.035 54.840 -0.815 0.000 0.811 208 L CB 0.553 42.054 42.059 -0.929 0.000 1.184 208 L HN 0.509 nan 8.230 nan 0.000 0.429 209 N N 3.808 122.329 118.700 -0.298 0.000 2.437 209 N HA 0.381 5.120 4.740 -0.001 0.000 0.259 209 N C -1.412 173.991 175.510 -0.180 0.000 0.983 209 N CA -0.473 52.455 53.050 -0.205 0.000 0.937 209 N CB 1.324 39.729 38.487 -0.137 0.000 1.122 209 N HN 0.401 nan 8.380 nan 0.000 0.499 210 V N 4.125 123.827 119.914 -0.353 0.000 2.288 210 V HA 0.328 4.447 4.120 -0.001 0.000 0.266 210 V C 1.340 177.385 176.094 -0.082 0.000 1.048 210 V CA -0.369 61.781 62.300 -0.250 0.000 0.842 210 V CB 0.147 31.558 31.823 -0.686 0.000 1.064 210 V HN 0.903 nan 8.190 nan 0.000 0.472 211 A N 3.699 126.530 122.820 0.018 0.000 1.940 211 A HA 0.015 4.335 4.320 -0.001 0.000 0.219 211 A C 1.167 178.791 177.584 0.066 0.000 1.176 211 A CA 1.735 53.792 52.037 0.034 0.000 0.631 211 A CB 0.019 19.036 19.000 0.029 0.000 0.814 211 A HN 0.897 nan 8.150 nan 0.000 0.446 212 S N -3.493 112.271 115.700 0.107 0.000 2.579 212 S HA 0.421 4.890 4.470 -0.001 0.000 0.290 212 S C -2.186 172.539 174.600 0.208 0.000 1.123 212 S CA -0.412 57.864 58.200 0.127 0.000 0.894 212 S CB 0.479 63.716 63.200 0.063 0.000 1.095 212 S HN 0.803 nan 8.310 nan 0.000 0.450 213 W N 4.723 126.017 121.300 -0.011 0.000 2.900 213 W HA 0.653 5.313 4.660 -0.001 0.000 0.336 213 W C -0.751 175.717 176.519 -0.085 0.000 1.064 213 W CA -0.151 57.167 57.345 -0.044 0.000 1.237 213 W CB 1.689 31.174 29.460 0.043 0.000 1.391 213 W HN 0.829 nan 8.180 nan 0.000 0.468 214 T N 2.317 116.437 114.554 -0.723 0.000 2.907 214 T HA 0.942 5.291 4.350 -0.001 0.000 0.292 214 T C -0.758 173.374 174.700 -0.948 0.000 1.043 214 T CA -0.561 61.168 62.100 -0.619 0.000 1.003 214 T CB 1.807 70.529 68.868 -0.244 0.000 1.084 214 T HN 1.284 nan 8.240 nan 0.000 0.483 215 A N 1.296 123.714 122.820 -0.670 0.000 2.599 215 A HA 0.882 5.202 4.320 -0.001 0.000 0.294 215 A C -0.482 176.902 177.584 -0.334 0.000 1.055 215 A CA -0.432 51.222 52.037 -0.638 0.000 0.683 215 A CB 0.998 19.250 19.000 -1.247 0.000 1.278 215 A HN 2.123 nan 8.150 nan 0.000 0.412 216 S N -0.163 115.474 115.700 -0.106 0.000 2.611 216 S HA 0.812 5.281 4.470 -0.001 0.000 0.268 216 S C -1.306 173.404 174.600 0.184 0.000 1.156 216 S CA -0.678 57.529 58.200 0.012 0.000 0.817 216 S CB 0.799 63.989 63.200 -0.016 0.000 1.122 216 S HN 1.055 nan 8.310 nan 0.000 0.466 217 I N 1.809 122.468 120.570 0.148 0.000 2.498 217 I HA 0.501 4.670 4.170 -0.001 0.000 0.290 217 I C -0.773 175.393 176.117 0.082 0.000 1.032 217 I CA -0.709 60.682 61.300 0.152 0.000 1.073 217 I CB 1.981 40.081 38.000 0.168 0.000 1.251 217 I HN 0.618 nan 8.210 nan 0.000 0.426 218 N N 0.000 118.739 118.700 0.065 0.000 1.763 218 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 218 N CA 0.000 53.074 53.050 0.040 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