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 1oa3_1_C DATA FIRST_RESID 2 DATA SEQUENCE TScDQYATFS GNGYIVSNNL WGASAGSGFG cVTSVSLNGA ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NVQINIPQKR TVNSIGSMPT TASWSYSGSD IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QTWTLYYGYN DATA SEQUENCE GAMQVYSFVA QSNTTSYSGD VKNFFNYLRD NKGYNAGGQY 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 0.000 174.873 174.700 0.289 0.000 1.109 2 T CA 0.000 62.129 62.100 0.049 0.000 1.349 2 T CB 0.000 68.884 68.868 0.026 0.000 0.612 3 S N -0.142 115.761 115.700 0.338 0.000 2.537 3 S HA 0.542 5.012 4.470 0.000 0.000 0.270 3 S C -0.103 174.578 174.600 0.135 0.000 1.142 3 S CA -0.599 57.729 58.200 0.213 0.000 0.870 3 S CB 1.039 64.331 63.200 0.153 0.000 1.112 3 S HN 0.902 nan 8.310 nan 0.000 0.466 4 c N 1.963 120.614 118.600 0.086 0.000 3.183 4 c HA 0.374 4.944 4.570 0.000 0.000 0.285 4 c C 0.165 174.283 174.090 0.046 0.000 1.313 4 c CA -0.616 55.763 56.329 0.084 0.000 1.711 4 c CB -1.372 41.178 42.510 0.066 0.000 2.135 4 c HN 0.746 nan 8.230 nan 0.000 0.651 5 D N 1.213 121.622 120.400 0.015 0.000 2.399 5 D HA -0.017 4.624 4.640 0.000 0.000 0.241 5 D C 1.117 177.380 176.300 -0.062 0.000 1.133 5 D CA 0.294 54.286 54.000 -0.014 0.000 0.890 5 D CB 0.479 41.269 40.800 -0.016 0.000 1.201 5 D HN 0.372 nan 8.370 nan 0.000 0.432 6 Q N 1.369 121.096 119.800 -0.121 0.000 2.112 6 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 6 Q C 0.150 175.829 176.000 -0.536 0.000 0.987 6 Q CA 1.661 57.254 55.803 -0.349 0.000 0.858 6 Q CB 0.023 28.482 28.738 -0.465 0.000 0.905 6 Q HN 0.567 nan 8.270 nan 0.000 0.420 7 Y N -0.727 119.565 120.300 -0.014 0.000 2.734 7 Y HA 0.481 5.032 4.550 0.000 0.000 0.278 7 Y C 0.017 175.863 175.900 -0.090 0.000 1.108 7 Y CA -0.414 57.664 58.100 -0.037 0.000 1.211 7 Y CB 0.145 38.586 38.460 -0.031 0.000 1.182 7 Y HN 0.107 nan 8.280 nan 0.000 0.547 8 A N 1.071 123.868 122.820 -0.040 0.000 2.531 8 A HA 0.436 4.756 4.320 0.000 0.000 0.236 8 A C 0.706 178.124 177.584 -0.276 0.000 1.062 8 A CA 0.818 52.741 52.037 -0.189 0.000 0.760 8 A CB -0.104 18.754 19.000 -0.236 0.000 0.995 8 A HN 0.380 nan 8.150 nan 0.000 0.501 9 T N -1.079 113.213 114.554 -0.435 0.000 2.900 9 T HA 0.720 5.070 4.350 0.000 0.000 0.303 9 T C -0.930 173.385 174.700 -0.641 0.000 1.142 9 T CA -0.552 61.307 62.100 -0.401 0.000 1.007 9 T CB 1.084 69.856 68.868 -0.161 0.000 1.156 9 T HN 0.389 nan 8.240 nan 0.000 0.490 10 F N 0.736 120.667 119.950 -0.032 0.000 2.518 10 F HA 0.709 5.236 4.527 0.000 0.000 0.323 10 F C 0.239 176.032 175.800 -0.011 0.000 1.129 10 F CA -0.701 57.288 58.000 -0.019 0.000 0.920 10 F CB 2.594 41.577 39.000 -0.028 0.000 1.160 10 F HN 0.677 nan 8.300 nan 0.000 0.440 11 S N 1.163 116.974 115.700 0.184 0.000 2.513 11 S HA 0.937 5.408 4.470 0.000 0.000 0.299 11 S C -0.335 174.346 174.600 0.135 0.000 1.087 11 S CA -0.967 57.312 58.200 0.131 0.000 1.012 11 S CB 2.050 65.302 63.200 0.086 0.000 1.044 11 S HN 1.025 nan 8.310 nan 0.000 0.485 12 G N 1.343 110.231 108.800 0.146 0.000 2.716 12 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 12 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 12 G C -0.909 174.085 174.900 0.157 0.000 1.450 12 G CA -0.924 44.257 45.100 0.135 0.000 0.968 12 G HN 0.579 nan 8.290 nan 0.000 0.566 13 N N -0.165 118.592 118.700 0.094 0.000 2.707 13 N HA -0.244 4.496 4.740 0.000 0.000 0.253 13 N C 1.569 177.037 175.510 -0.070 0.000 0.998 13 N CA 2.575 55.654 53.050 0.049 0.000 0.751 13 N CB -0.855 37.690 38.487 0.097 0.000 0.920 13 N HN 2.374 nan 8.380 nan 0.000 0.539 14 G N -2.319 106.436 108.800 -0.073 0.000 2.176 14 G HA2 -0.345 3.616 3.960 0.000 0.000 0.253 14 G HA3 -0.345 3.616 3.960 0.000 0.000 0.253 14 G C -0.216 174.554 174.900 -0.216 0.000 0.979 14 G CA 0.615 45.605 45.100 -0.184 0.000 0.641 14 G HN 0.479 nan 8.290 nan 0.000 0.530 15 Y N -0.425 119.923 120.300 0.079 0.000 2.587 15 Y HA 0.816 5.367 4.550 0.001 0.000 0.337 15 Y C 0.694 176.619 175.900 0.042 0.000 1.065 15 Y CA -1.332 56.820 58.100 0.086 0.000 1.126 15 Y CB 1.490 40.010 38.460 0.100 0.000 1.279 15 Y HN 0.104 nan 8.280 nan 0.000 0.489 16 I N 1.618 122.300 120.570 0.187 0.000 2.607 16 I HA 0.371 4.542 4.170 0.000 0.000 0.290 16 I C -1.468 174.589 176.117 -0.101 0.000 1.129 16 I CA -0.958 60.374 61.300 0.054 0.000 1.042 16 I CB 2.068 40.091 38.000 0.038 0.000 1.242 16 I HN 0.165 nan 8.210 nan 0.000 0.421 17 V N 4.536 124.369 119.914 -0.134 0.000 2.398 17 V HA 0.473 4.593 4.120 0.000 0.000 0.286 17 V C -0.057 175.907 176.094 -0.217 0.000 1.026 17 V CA -0.201 61.897 62.300 -0.336 0.000 0.868 17 V CB 1.741 33.407 31.823 -0.262 0.000 0.982 17 V HN 0.790 nan 8.190 nan 0.000 0.443 18 S N 3.316 118.836 115.700 -0.300 0.000 2.521 18 S HA 0.366 4.837 4.470 0.000 0.000 0.295 18 S C 0.826 175.345 174.600 -0.135 0.000 1.098 18 S CA -0.676 57.421 58.200 -0.172 0.000 0.999 18 S CB 1.695 64.828 63.200 -0.112 0.000 1.034 18 S HN 0.825 nan 8.310 nan 0.000 0.483 19 N N 2.239 120.901 118.700 -0.064 0.000 2.173 19 N HA -0.062 4.678 4.740 0.000 0.000 0.184 19 N C 0.426 175.925 175.510 -0.019 0.000 1.025 19 N CA 0.352 53.390 53.050 -0.020 0.000 0.852 19 N CB -0.115 38.362 38.487 -0.016 0.000 0.998 19 N HN 0.869 nan 8.380 nan 0.000 0.427 20 N N 0.459 119.172 118.700 0.022 0.000 2.705 20 N HA -0.168 4.573 4.740 0.000 0.000 0.255 20 N C -0.939 174.596 175.510 0.042 0.000 1.008 20 N CA -0.239 52.902 53.050 0.152 0.000 0.742 20 N CB -0.983 37.630 38.487 0.210 0.000 0.906 20 N HN 0.305 nan 8.380 nan 0.000 0.541 21 L N 1.749 122.846 121.223 -0.209 0.000 2.533 21 L HA 0.088 4.428 4.340 0.000 0.000 0.239 21 L C 1.959 178.633 176.870 -0.327 0.000 1.376 21 L CA -0.541 54.135 54.840 -0.274 0.000 1.240 21 L CB -0.911 41.047 42.059 -0.167 0.000 1.487 21 L HN 0.439 nan 8.230 nan 0.000 0.419 22 W N 0.312 121.520 121.300 -0.152 0.000 2.425 22 W HA 0.008 4.669 4.660 0.001 0.000 0.277 22 W C 0.823 177.271 176.519 -0.118 0.000 1.231 22 W CA 0.669 57.995 57.345 -0.033 0.000 1.248 22 W CB -0.410 29.088 29.460 0.063 0.000 1.117 22 W HN 0.427 nan 8.180 nan 0.000 0.568 23 G N 0.157 108.370 108.800 -0.979 0.000 3.605 23 G HA2 0.325 4.285 3.960 0.000 0.000 0.277 23 G HA3 0.325 4.285 3.960 0.000 0.000 0.277 23 G C 1.460 175.912 174.900 -0.748 0.000 1.093 23 G CA 0.264 44.785 45.100 -0.964 0.000 0.821 23 G HN 0.264 nan 8.290 nan 0.000 0.532 24 A N 1.291 123.772 122.820 -0.565 0.000 1.940 24 A HA -0.090 4.230 4.320 0.000 0.000 0.219 24 A C 2.631 180.081 177.584 -0.224 0.000 1.176 24 A CA 2.256 54.026 52.037 -0.444 0.000 0.631 24 A CB -0.512 18.440 19.000 -0.081 0.000 0.814 24 A HN 0.826 nan 8.150 nan 0.000 0.446 25 S N -0.396 115.212 115.700 -0.153 0.000 2.547 25 S HA 0.226 4.697 4.470 0.000 0.000 0.235 25 S C 1.655 176.201 174.600 -0.090 0.000 0.980 25 S CA 0.914 59.073 58.200 -0.068 0.000 0.941 25 S CB -0.378 62.804 63.200 -0.030 0.000 0.763 25 S HN 0.848 nan 8.310 nan 0.000 0.532 26 A N 0.762 123.465 122.820 -0.194 0.000 2.167 26 A HA 0.603 4.924 4.320 0.000 0.000 0.214 26 A C 1.183 178.693 177.584 -0.124 0.000 1.151 26 A CA 0.580 52.512 52.037 -0.175 0.000 0.735 26 A CB -0.526 18.311 19.000 -0.272 0.000 0.802 26 A HN 0.758 nan 8.150 nan 0.000 0.467 27 G N -2.177 106.571 108.800 -0.088 0.000 2.815 27 G HA2 0.510 4.471 3.960 0.000 0.000 0.305 27 G HA3 0.510 4.471 3.960 0.000 0.000 0.305 27 G C -1.213 173.833 174.900 0.242 0.000 1.277 27 G CA -0.075 45.069 45.100 0.072 0.000 0.795 27 G HN 0.157 nan 8.290 nan 0.000 0.528 28 S N -1.035 114.866 115.700 0.335 0.000 2.557 28 S HA 0.891 5.361 4.470 0.000 0.000 0.291 28 S C 0.336 175.047 174.600 0.185 0.000 1.116 28 S CA 0.275 58.627 58.200 0.253 0.000 0.992 28 S CB 1.477 64.756 63.200 0.131 0.000 1.028 28 S HN 2.054 nan 8.310 nan 0.000 0.484 29 G N 1.940 110.699 108.800 -0.069 0.000 2.384 29 G HA2 0.358 4.318 3.960 0.000 0.000 0.150 29 G HA3 0.358 4.318 3.960 0.000 0.000 0.150 29 G C -1.746 172.762 174.900 -0.655 0.000 1.269 29 G CA -0.039 44.799 45.100 -0.436 0.000 1.094 29 G HN 1.273 nan 8.290 nan 0.000 0.467 30 F N -1.258 117.878 119.950 -1.356 0.000 2.741 30 F HA 0.799 5.326 4.527 0.000 0.000 0.311 30 F C -0.328 175.129 175.800 -0.571 0.000 1.149 30 F CA -0.372 57.169 58.000 -0.766 0.000 0.930 30 F CB 1.337 40.128 39.000 -0.349 0.000 1.312 30 F HN 1.477 nan 8.300 nan 0.000 0.450 31 G N 0.476 109.286 108.800 0.016 0.000 2.719 31 G HA2 0.597 4.557 3.960 0.000 0.000 0.298 31 G HA3 0.597 4.557 3.960 0.000 0.000 0.298 31 G C -2.170 172.901 174.900 0.284 0.000 1.433 31 G CA -0.893 44.299 45.100 0.153 0.000 1.034 31 G HN 0.949 nan 8.290 nan 0.000 0.517 32 c N 1.087 119.873 118.600 0.309 0.000 2.712 32 c HA 0.860 5.430 4.570 0.000 0.000 0.308 32 c C 0.257 174.477 174.090 0.216 0.000 1.201 32 c CA -0.730 55.748 56.329 0.248 0.000 1.554 32 c CB 1.025 43.687 42.510 0.254 0.000 2.117 32 c HN 0.897 nan 8.230 nan 0.000 0.480 33 V N 0.072 120.102 119.914 0.194 0.000 2.769 33 V HA 0.893 5.013 4.120 0.000 0.000 0.312 33 V C -0.439 175.737 176.094 0.138 0.000 1.061 33 V CA -0.176 62.244 62.300 0.199 0.000 0.931 33 V CB 1.730 33.695 31.823 0.235 0.000 1.010 33 V HN 0.845 nan 8.190 nan 0.000 0.433 34 T N 2.618 117.125 114.554 -0.079 0.000 2.840 34 T HA 0.446 4.796 4.350 0.000 0.000 0.287 34 T C -0.308 174.276 174.700 -0.192 0.000 0.991 34 T CA -0.210 61.719 62.100 -0.284 0.000 0.964 34 T CB 1.337 69.779 68.868 -0.710 0.000 0.954 34 T HN 1.011 nan 8.240 nan 0.000 0.438 35 S N 2.972 118.518 115.700 -0.257 0.000 2.422 35 S HA 0.372 4.842 4.470 0.000 0.000 0.298 35 S C 1.042 175.548 174.600 -0.156 0.000 1.118 35 S CA -0.700 57.413 58.200 -0.144 0.000 1.083 35 S CB 0.314 63.390 63.200 -0.206 0.000 0.971 35 S HN 0.463 nan 8.310 nan 0.000 0.478 36 V N 3.975 123.876 119.914 -0.021 0.000 2.492 36 V HA 0.282 4.402 4.120 0.000 0.000 0.241 36 V C 1.022 177.119 176.094 0.006 0.000 1.041 36 V CA 0.678 62.976 62.300 -0.003 0.000 1.057 36 V CB 0.304 32.165 31.823 0.064 0.000 0.711 36 V HN 0.767 nan 8.190 nan 0.000 0.468 37 S N -1.103 114.617 115.700 0.034 0.000 2.572 37 S HA 0.613 5.083 4.470 0.000 0.000 0.274 37 S C -0.707 173.920 174.600 0.045 0.000 1.150 37 S CA -0.533 57.691 58.200 0.040 0.000 0.944 37 S CB 1.586 64.816 63.200 0.050 0.000 1.071 37 S HN 0.211 nan 8.310 nan 0.000 0.479 38 L N 4.062 125.330 121.223 0.075 0.000 3.168 38 L HA 0.389 4.730 4.340 0.000 0.000 0.277 38 L C -0.217 176.804 176.870 0.251 0.000 1.245 38 L CA -0.201 54.727 54.840 0.146 0.000 1.035 38 L CB 0.161 42.330 42.059 0.182 0.000 1.399 38 L HN 0.561 nan 8.230 nan 0.000 0.580 39 N N 1.063 119.865 118.700 0.170 0.000 2.444 39 N HA 0.468 5.209 4.740 0.000 0.000 0.262 39 N C 0.627 176.236 175.510 0.165 0.000 0.974 39 N CA 0.509 53.652 53.050 0.156 0.000 0.933 39 N CB 2.314 40.859 38.487 0.096 0.000 1.137 39 N HN 0.229 nan 8.380 nan 0.000 0.498 40 G N 2.149 111.065 108.800 0.193 0.000 2.588 40 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 40 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 40 G C -0.242 174.820 174.900 0.271 0.000 1.211 40 G CA -0.000 45.202 45.100 0.170 0.000 0.958 40 G HN 0.867 nan 8.290 nan 0.000 0.543 41 A N 0.475 123.401 122.820 0.176 0.000 2.340 41 A HA 0.867 5.188 4.320 0.000 0.000 0.268 41 A C 0.732 178.335 177.584 0.032 0.000 1.100 41 A CA 1.195 53.322 52.037 0.150 0.000 0.803 41 A CB 0.684 19.745 19.000 0.101 0.000 1.043 41 A HN 2.433 nan 8.150 nan 0.000 0.488 42 A N 1.335 124.037 122.820 -0.197 0.000 2.363 42 A HA 0.580 4.900 4.320 0.000 0.000 0.270 42 A C 0.395 178.047 177.584 0.113 0.000 1.121 42 A CA 0.205 52.084 52.037 -0.263 0.000 0.800 42 A CB 0.277 18.899 19.000 -0.630 0.000 1.052 42 A HN 1.399 nan 8.150 nan 0.000 0.493 43 S N 3.540 119.333 115.700 0.154 0.000 2.594 43 S HA 0.806 5.277 4.470 0.000 0.000 0.296 43 S C -1.089 173.679 174.600 0.281 0.000 1.124 43 S CA -0.493 57.825 58.200 0.196 0.000 1.011 43 S CB 0.535 63.801 63.200 0.110 0.000 1.016 43 S HN 1.288 nan 8.310 nan 0.000 0.485 44 W N 5.028 126.333 121.300 0.008 0.000 2.982 44 W HA 0.513 5.174 4.660 0.000 0.000 0.344 44 W C -1.948 174.598 176.519 0.046 0.000 1.215 44 W CA -0.763 56.559 57.345 -0.038 0.000 1.182 44 W CB 0.164 29.570 29.460 -0.090 0.000 1.437 44 W HN 0.851 nan 8.180 nan 0.000 0.570 45 H N 0.353 119.401 119.070 -0.037 0.000 3.016 45 H HA 0.806 5.363 4.556 0.000 0.000 0.362 45 H C -1.744 173.554 175.328 -0.050 0.000 1.233 45 H CA -0.873 54.988 56.048 -0.312 0.000 1.124 45 H CB 1.556 31.197 29.762 -0.201 0.000 1.850 45 H HN 0.752 nan 8.280 nan 0.000 0.549 46 A N 2.125 124.925 122.820 -0.032 0.000 2.343 46 A HA 0.524 4.844 4.320 0.000 0.000 0.316 46 A C -1.328 176.356 177.584 0.166 0.000 1.104 46 A CA -0.702 51.422 52.037 0.144 0.000 0.768 46 A CB 0.965 20.050 19.000 0.143 0.000 1.213 46 A HN 0.753 nan 8.150 nan 0.000 0.456 47 D N 2.124 122.662 120.400 0.231 0.000 2.619 47 D HA 0.769 5.409 4.640 0.000 0.000 0.241 47 D C -0.567 175.800 176.300 0.112 0.000 1.087 47 D CA 0.086 54.161 54.000 0.125 0.000 0.851 47 D CB 1.517 42.441 40.800 0.205 0.000 1.474 47 D HN 0.698 nan 8.370 nan 0.000 0.478 48 W N 0.829 121.951 121.300 -0.296 0.000 2.989 48 W HA 0.553 5.213 4.660 0.000 0.000 0.344 48 W C -2.120 173.832 176.519 -0.945 0.000 1.233 48 W CA -0.911 55.921 57.345 -0.855 0.000 1.187 48 W CB 1.327 30.586 29.460 -0.335 0.000 1.443 48 W HN 0.388 nan 8.180 nan 0.000 0.573 49 Q N 1.127 120.292 119.800 -1.058 0.000 2.281 49 Q HA 0.441 4.782 4.340 0.000 0.000 0.263 49 Q C -2.484 173.169 176.000 -0.579 0.000 0.989 49 Q CA -0.166 55.322 55.803 -0.525 0.000 0.852 49 Q CB 2.537 31.062 28.738 -0.355 0.000 1.337 49 Q HN 0.514 nan 8.270 nan 0.000 0.418 50 W N 1.744 123.154 121.300 0.183 0.000 3.138 50 W HA 0.600 5.260 4.660 0.000 0.000 0.331 50 W C -0.547 176.018 176.519 0.076 0.000 1.166 50 W CA -0.568 56.823 57.345 0.076 0.000 1.212 50 W CB 2.382 31.829 29.460 -0.022 0.000 1.399 50 W HN 0.637 nan 8.180 nan 0.000 0.514 51 S N 1.933 117.818 115.700 0.308 0.000 2.599 51 S HA 0.948 5.418 4.470 0.000 0.000 0.287 51 S C -0.119 174.579 174.600 0.164 0.000 1.105 51 S CA -0.189 58.126 58.200 0.191 0.000 0.899 51 S CB 1.724 64.999 63.200 0.125 0.000 1.100 51 S HN 1.724 nan 8.310 nan 0.000 0.482 52 G N 0.064 108.930 108.800 0.109 0.000 2.781 52 G HA2 0.386 4.346 3.960 0.000 0.000 0.683 52 G HA3 0.386 4.346 3.960 0.000 0.000 0.683 52 G C 0.668 175.595 174.900 0.045 0.000 1.390 52 G CA 0.066 45.209 45.100 0.072 0.000 0.850 52 G HN 2.564 nan 8.290 nan 0.000 0.557 53 G N -0.458 108.355 108.800 0.022 0.000 2.371 53 G HA2 0.011 3.971 3.960 0.000 0.000 0.299 53 G HA3 0.011 3.971 3.960 0.000 0.000 0.299 53 G C 1.017 175.938 174.900 0.035 0.000 1.014 53 G CA 1.393 46.492 45.100 -0.000 0.000 1.097 53 G HN 1.906 nan 8.290 nan 0.000 0.512 54 Q N 0.157 119.991 119.800 0.056 0.000 2.156 54 Q HA -0.177 4.163 4.340 0.000 0.000 0.211 54 Q C 1.993 178.071 176.000 0.131 0.000 0.995 54 Q CA 2.456 58.305 55.803 0.078 0.000 0.877 54 Q CB -0.099 28.666 28.738 0.044 0.000 0.920 54 Q HN 0.646 nan 8.270 nan 0.000 0.416 55 N N 0.041 118.819 118.700 0.131 0.000 2.214 55 N HA 0.115 4.855 4.740 0.000 0.000 0.214 55 N C -0.974 174.722 175.510 0.311 0.000 1.132 55 N CA 0.049 53.217 53.050 0.197 0.000 0.856 55 N CB 0.271 38.811 38.487 0.088 0.000 1.020 55 N HN 0.289 nan 8.380 nan 0.000 0.509 56 N N -0.046 118.760 118.700 0.178 0.000 2.424 56 N HA 0.257 4.997 4.740 0.000 0.000 0.271 56 N C -0.536 174.728 175.510 -0.410 0.000 0.985 56 N CA -0.477 52.544 53.050 -0.049 0.000 0.921 56 N CB 2.322 40.743 38.487 -0.111 0.000 1.149 56 N HN -0.233 nan 8.380 nan 0.000 0.492 57 V N 3.230 122.751 119.914 -0.655 0.000 2.599 57 V HA -0.046 4.075 4.120 0.000 0.000 0.300 57 V C 1.250 176.660 176.094 -1.139 0.000 1.034 57 V CA 0.393 62.052 62.300 -1.069 0.000 1.115 57 V CB 0.748 32.159 31.823 -0.688 0.000 0.934 57 V HN 0.721 nan 8.190 nan 0.000 0.485 58 K N 2.670 122.324 120.400 -1.244 0.000 2.323 58 K HA 0.183 4.503 4.320 0.000 0.000 0.197 58 K C 0.578 176.324 176.600 -1.424 0.000 1.043 58 K CA 0.674 56.090 56.287 -1.451 0.000 0.997 58 K CB 0.390 31.683 32.500 -2.012 0.000 0.807 58 K HN 0.883 nan 8.250 nan 0.000 0.497 59 S N -1.063 113.920 115.700 -1.195 0.000 2.656 59 S HA 0.332 4.802 4.470 0.000 0.000 0.265 59 S C -1.839 172.624 174.600 -0.227 0.000 1.110 59 S CA -0.983 56.749 58.200 -0.779 0.000 0.821 59 S CB 0.779 63.698 63.200 -0.469 0.000 1.099 59 S HN 0.095 nan 8.310 nan 0.000 0.471 60 Y N 1.543 121.813 120.300 -0.050 0.000 2.513 60 Y HA 0.415 4.965 4.550 0.000 0.000 0.341 60 Y C -0.579 175.318 175.900 -0.004 0.000 1.075 60 Y CA -0.477 57.624 58.100 0.002 0.000 1.190 60 Y CB 0.551 39.097 38.460 0.144 0.000 1.111 60 Y HN 0.791 nan 8.280 nan 0.000 0.644 61 Q N 4.634 124.320 119.800 -0.190 0.000 2.274 61 Q HA 0.211 4.551 4.340 0.000 0.000 0.280 61 Q C -0.170 175.591 176.000 -0.398 0.000 1.047 61 Q CA 0.602 56.301 55.803 -0.173 0.000 0.907 61 Q CB 0.492 29.259 28.738 0.049 0.000 1.171 61 Q HN 0.748 nan 8.270 nan 0.000 0.381 62 N N -0.108 118.233 118.700 -0.598 0.000 2.927 62 N HA 0.465 5.205 4.740 0.000 0.000 0.248 62 N C -1.881 172.988 175.510 -1.068 0.000 1.443 62 N CA -0.679 51.863 53.050 -0.847 0.000 0.870 62 N CB 1.512 39.380 38.487 -1.033 0.000 1.444 62 N HN 0.364 nan 8.380 nan 0.000 0.519 63 V N 0.062 119.350 119.914 -1.043 0.000 2.628 63 V HA 0.619 4.739 4.120 0.000 0.000 0.306 63 V C -0.908 174.852 176.094 -0.555 0.000 1.045 63 V CA -0.207 61.545 62.300 -0.912 0.000 0.905 63 V CB 1.632 32.782 31.823 -1.122 0.000 0.997 63 V HN 0.978 nan 8.190 nan 0.000 0.436 64 Q N 5.541 125.244 119.800 -0.162 0.000 2.511 64 Q HA 0.645 4.986 4.340 0.000 0.000 0.289 64 Q C -1.270 174.944 176.000 0.358 0.000 1.021 64 Q CA -0.971 54.921 55.803 0.148 0.000 0.785 64 Q CB 2.395 31.217 28.738 0.140 0.000 1.472 64 Q HN 0.878 nan 8.270 nan 0.000 0.411 65 I N -0.768 120.035 120.570 0.388 0.000 2.566 65 I HA 0.506 4.676 4.170 0.000 0.000 0.303 65 I C -0.609 175.606 176.117 0.164 0.000 0.983 65 I CA -1.121 60.316 61.300 0.230 0.000 1.235 65 I CB 1.272 39.340 38.000 0.114 0.000 1.386 65 I HN 0.468 nan 8.210 nan 0.000 0.494 66 N N 4.716 123.467 118.700 0.085 0.000 2.513 66 N HA 0.377 5.117 4.740 0.000 0.000 0.268 66 N C -0.588 174.974 175.510 0.086 0.000 1.180 66 N CA 0.079 53.176 53.050 0.079 0.000 0.948 66 N CB 1.467 39.978 38.487 0.040 0.000 1.083 66 N HN 0.573 nan 8.380 nan 0.000 0.455 67 I N 3.726 124.357 120.570 0.101 0.000 2.668 67 I HA 0.165 4.335 4.170 0.000 0.000 0.276 67 I C -1.306 174.856 176.117 0.074 0.000 1.139 67 I CA -1.541 59.821 61.300 0.103 0.000 1.133 67 I CB 1.559 39.645 38.000 0.144 0.000 1.327 67 I HN 0.275 nan 8.210 nan 0.000 0.520 68 P HA -0.177 nan 4.420 nan 0.000 0.216 68 P C 0.093 177.415 177.300 0.037 0.000 1.153 68 P CA 1.555 64.678 63.100 0.039 0.000 0.858 68 P CB 0.153 31.870 31.700 0.029 0.000 0.789 69 Q N -0.133 119.694 119.800 0.046 0.000 2.327 69 Q HA 0.288 4.629 4.340 0.000 0.000 0.270 69 Q C -0.667 175.376 176.000 0.071 0.000 1.022 69 Q CA -0.905 54.925 55.803 0.045 0.000 0.773 69 Q CB 1.702 30.465 28.738 0.042 0.000 1.251 69 Q HN -0.113 nan 8.270 nan 0.000 0.457 70 K N 3.225 123.666 120.400 0.068 0.000 2.368 70 K HA 0.385 4.705 4.320 0.000 0.000 0.282 70 K C -0.045 176.707 176.600 0.253 0.000 1.035 70 K CA -0.079 56.285 56.287 0.128 0.000 0.973 70 K CB 0.939 33.471 32.500 0.054 0.000 0.957 70 K HN 0.619 nan 8.250 nan 0.000 0.474 71 R N 0.203 120.871 120.500 0.279 0.000 2.854 71 R HA 0.311 4.652 4.340 0.000 0.000 0.271 71 R C -0.095 176.204 176.300 -0.001 0.000 0.994 71 R CA -0.766 55.455 56.100 0.200 0.000 0.945 71 R CB 1.739 32.082 30.300 0.071 0.000 1.194 71 R HN 0.530 nan 8.270 nan 0.000 0.476 72 T N 0.038 114.404 114.554 -0.314 0.000 2.898 72 T HA 0.064 4.415 4.350 0.000 0.000 0.301 72 T C 1.563 176.078 174.700 -0.308 0.000 1.049 72 T CA -0.412 61.364 62.100 -0.540 0.000 1.095 72 T CB 0.932 69.433 68.868 -0.612 0.000 0.976 72 T HN 0.300 nan 8.240 nan 0.000 0.539 73 V N 4.398 124.103 119.914 -0.349 0.000 2.287 73 V HA -0.165 3.955 4.120 0.000 0.000 0.248 73 V C 2.555 178.519 176.094 -0.216 0.000 1.053 73 V CA 1.933 64.017 62.300 -0.360 0.000 1.027 73 V CB -0.671 30.844 31.823 -0.513 0.000 0.646 73 V HN 0.763 nan 8.190 nan 0.000 0.447 74 N N 0.336 118.924 118.700 -0.186 0.000 2.244 74 N HA -0.112 4.628 4.740 0.000 0.000 0.183 74 N C 2.094 177.545 175.510 -0.098 0.000 1.016 74 N CA 1.607 54.586 53.050 -0.119 0.000 0.866 74 N CB -0.298 38.122 38.487 -0.112 0.000 0.980 74 N HN 0.661 nan 8.380 nan 0.000 0.430 75 S N -0.247 115.383 115.700 -0.116 0.000 2.453 75 S HA 0.041 4.511 4.470 0.000 0.000 0.231 75 S C 0.891 175.460 174.600 -0.051 0.000 1.005 75 S CA 0.069 58.222 58.200 -0.077 0.000 0.949 75 S CB -0.247 62.906 63.200 -0.079 0.000 0.774 75 S HN 0.155 nan 8.310 nan 0.000 0.510 76 I N 1.998 122.531 120.570 -0.060 0.000 2.496 76 I HA 0.303 4.473 4.170 0.000 0.000 0.285 76 I C 1.655 177.763 176.117 -0.014 0.000 1.080 76 I CA -0.131 61.152 61.300 -0.028 0.000 1.404 76 I CB 1.208 39.189 38.000 -0.032 0.000 1.403 76 I HN 0.292 nan 8.210 nan 0.000 0.539 77 G N 4.096 112.897 108.800 0.002 0.000 2.459 77 G HA2 0.045 4.005 3.960 0.000 0.000 0.213 77 G HA3 0.045 4.005 3.960 0.000 0.000 0.213 77 G C 0.313 175.224 174.900 0.018 0.000 1.155 77 G CA 0.545 45.648 45.100 0.005 0.000 0.811 77 G HN 0.630 nan 8.290 nan 0.000 0.534 78 S N -1.341 114.378 115.700 0.031 0.000 2.550 78 S HA 0.671 5.141 4.470 0.000 0.000 0.270 78 S C -0.883 173.763 174.600 0.077 0.000 1.145 78 S CA -0.816 57.411 58.200 0.046 0.000 0.852 78 S CB 1.743 64.962 63.200 0.032 0.000 1.119 78 S HN -0.001 nan 8.310 nan 0.000 0.465 79 M N 1.852 121.514 119.600 0.104 0.000 2.720 79 M HA 0.330 4.810 4.480 0.000 0.000 0.250 79 M C -2.862 173.556 176.300 0.197 0.000 1.280 79 M CA -1.537 53.874 55.300 0.185 0.000 0.579 79 M CB 1.481 34.168 32.600 0.145 0.000 1.469 79 M HN 0.422 nan 8.290 nan 0.000 0.416 80 P HA 0.208 nan 4.420 nan 0.000 0.271 80 P C -0.223 177.088 177.300 0.019 0.000 1.218 80 P CA 0.225 63.356 63.100 0.051 0.000 0.780 80 P CB 1.190 32.891 31.700 0.002 0.000 0.901 81 T N 0.049 114.594 114.554 -0.016 0.000 2.889 81 T HA 0.614 4.965 4.350 0.000 0.000 0.315 81 T C -1.381 173.276 174.700 -0.071 0.000 1.291 81 T CA -0.397 61.637 62.100 -0.111 0.000 1.028 81 T CB 1.078 69.956 68.868 0.017 0.000 1.235 81 T HN 0.568 nan 8.240 nan 0.000 0.491 82 T N 0.451 114.921 114.554 -0.140 0.000 2.900 82 T HA 0.895 5.245 4.350 0.000 0.000 0.295 82 T C -0.816 173.908 174.700 0.041 0.000 1.044 82 T CA -0.716 61.372 62.100 -0.020 0.000 0.995 82 T CB 1.708 70.553 68.868 -0.038 0.000 1.072 82 T HN 1.155 nan 8.240 nan 0.000 0.473 83 A N 1.176 124.130 122.820 0.224 0.000 2.488 83 A HA 0.813 5.133 4.320 0.000 0.000 0.298 83 A C -0.500 177.295 177.584 0.352 0.000 1.044 83 A CA -0.796 51.427 52.037 0.310 0.000 0.693 83 A CB 1.809 20.961 19.000 0.254 0.000 1.272 83 A HN 1.162 nan 8.150 nan 0.000 0.402 84 S N 3.704 119.598 115.700 0.324 0.000 2.707 84 S HA 0.816 5.286 4.470 0.000 0.000 0.303 84 S C -1.071 173.697 174.600 0.282 0.000 1.132 84 S CA -0.418 57.907 58.200 0.209 0.000 1.046 84 S CB 0.403 63.672 63.200 0.115 0.000 1.004 84 S HN 1.328 nan 8.310 nan 0.000 0.483 85 W N 2.554 123.922 121.300 0.114 0.000 3.075 85 W HA 0.750 5.410 4.660 0.000 0.000 0.334 85 W C -1.319 175.230 176.519 0.050 0.000 1.243 85 W CA -0.947 56.436 57.345 0.062 0.000 1.170 85 W CB 0.679 30.212 29.460 0.122 0.000 1.452 85 W HN 0.736 nan 8.180 nan 0.000 0.572 86 S N 0.600 116.471 115.700 0.286 0.000 2.588 86 S HA 0.722 5.193 4.470 0.000 0.000 0.275 86 S C -2.268 172.509 174.600 0.294 0.000 1.130 86 S CA -0.569 57.740 58.200 0.181 0.000 0.855 86 S CB 2.923 66.139 63.200 0.028 0.000 1.116 86 S HN 0.486 nan 8.310 nan 0.000 0.472 87 Y N 0.959 121.389 120.300 0.217 0.000 2.361 87 Y HA 0.721 5.271 4.550 0.001 0.000 0.337 87 Y C -0.175 175.678 175.900 -0.077 0.000 0.965 87 Y CA -0.646 57.467 58.100 0.021 0.000 1.091 87 Y CB 2.203 40.555 38.460 -0.180 0.000 1.182 87 Y HN 0.943 nan 8.280 nan 0.000 0.450 88 S N 2.984 118.795 115.700 0.185 0.000 2.513 88 S HA 0.953 5.423 4.470 0.000 0.000 0.299 88 S C -0.366 174.209 174.600 -0.042 0.000 1.087 88 S CA 0.338 58.557 58.200 0.032 0.000 1.012 88 S CB 1.262 64.447 63.200 -0.027 0.000 1.044 88 S HN 1.256 nan 8.310 nan 0.000 0.485 89 G N 1.387 110.129 108.800 -0.097 0.000 2.327 89 G HA2 0.404 4.364 3.960 0.000 0.000 0.291 89 G HA3 0.404 4.364 3.960 0.000 0.000 0.291 89 G C -1.467 173.357 174.900 -0.127 0.000 1.290 89 G CA -0.204 44.793 45.100 -0.173 0.000 0.857 89 G HN 0.930 nan 8.290 nan 0.000 0.520 90 S N -0.193 115.424 115.700 -0.140 0.000 2.500 90 S HA 0.555 5.025 4.470 0.000 0.000 0.301 90 S C -0.006 174.562 174.600 -0.054 0.000 1.092 90 S CA 0.506 58.661 58.200 -0.075 0.000 1.030 90 S CB 0.916 64.078 63.200 -0.063 0.000 1.031 90 S HN 0.956 nan 8.310 nan 0.000 0.483 91 D N 1.937 122.332 120.400 -0.009 0.000 2.837 91 D HA -0.165 4.475 4.640 0.000 0.000 0.230 91 D C -0.191 176.145 176.300 0.060 0.000 1.152 91 D CA 0.746 54.763 54.000 0.028 0.000 0.736 91 D CB -1.519 39.302 40.800 0.036 0.000 1.084 91 D HN 0.598 nan 8.370 nan 0.000 0.429 92 I N 0.713 121.302 120.570 0.032 0.000 2.587 92 I HA -0.028 4.142 4.170 0.000 0.000 0.284 92 I C 1.140 177.343 176.117 0.143 0.000 1.134 92 I CA 0.721 62.062 61.300 0.070 0.000 1.410 92 I CB 0.264 38.166 38.000 -0.163 0.000 1.392 92 I HN -0.233 nan 8.210 nan 0.000 0.545 93 R N 6.178 126.809 120.500 0.217 0.000 2.352 93 R HA 0.773 5.113 4.340 0.000 0.000 0.304 93 R C -0.858 175.575 176.300 0.221 0.000 1.104 93 R CA -0.420 55.771 56.100 0.152 0.000 0.991 93 R CB 1.619 31.970 30.300 0.086 0.000 1.140 93 R HN 0.784 nan 8.270 nan 0.000 0.540 94 A N 2.416 125.346 122.820 0.183 0.000 2.586 94 A HA 0.425 4.745 4.320 0.000 0.000 0.291 94 A C -1.597 176.052 177.584 0.109 0.000 1.062 94 A CA -1.070 51.052 52.037 0.142 0.000 0.666 94 A CB 1.381 20.413 19.000 0.053 0.000 1.281 94 A HN 0.687 nan 8.150 nan 0.000 0.421 95 N N -0.813 117.850 118.700 -0.062 0.000 2.592 95 N HA 0.725 5.465 4.740 0.000 0.000 0.292 95 N C -1.307 174.110 175.510 -0.155 0.000 1.260 95 N CA -0.757 52.170 53.050 -0.206 0.000 0.910 95 N CB 1.552 39.455 38.487 -0.974 0.000 1.257 95 N HN 0.585 nan 8.380 nan 0.000 0.569 96 V N -0.894 118.875 119.914 -0.241 0.000 2.482 96 V HA 0.878 4.998 4.120 0.000 0.000 0.295 96 V C -0.691 175.126 176.094 -0.461 0.000 1.026 96 V CA -0.493 61.510 62.300 -0.494 0.000 0.856 96 V CB 0.313 31.632 31.823 -0.840 0.000 1.001 96 V HN 1.141 nan 8.190 nan 0.000 0.424 97 A N 3.991 126.479 122.820 -0.553 0.000 2.604 97 A HA 0.833 5.153 4.320 0.000 0.000 0.295 97 A C -1.760 175.730 177.584 -0.157 0.000 1.067 97 A CA -0.571 51.309 52.037 -0.261 0.000 0.683 97 A CB 1.178 19.959 19.000 -0.365 0.000 1.281 97 A HN 0.593 nan 8.150 nan 0.000 0.407 98 Y N 0.588 120.987 120.300 0.165 0.000 2.304 98 Y HA 0.492 5.042 4.550 0.000 0.000 0.327 98 Y C 0.221 176.160 175.900 0.065 0.000 1.209 98 Y CA 0.762 59.023 58.100 0.268 0.000 1.299 98 Y CB 1.187 39.797 38.460 0.250 0.000 1.249 98 Y HN 0.687 nan 8.280 nan 0.000 0.519 99 D N 2.151 122.681 120.400 0.217 0.000 2.863 99 D HA 0.533 5.173 4.640 0.000 0.000 0.245 99 D C -1.863 174.378 176.300 -0.099 0.000 1.211 99 D CA -0.394 53.547 54.000 -0.099 0.000 0.888 99 D CB 1.137 41.735 40.800 -0.336 0.000 1.483 99 D HN 0.326 nan 8.370 nan 0.000 0.533 100 L N 3.415 124.493 121.223 -0.241 0.000 2.438 100 L HA 0.552 4.893 4.340 0.000 0.000 0.270 100 L C -0.953 175.791 176.870 -0.209 0.000 0.972 100 L CA -0.630 54.130 54.840 -0.133 0.000 0.831 100 L CB 1.524 43.579 42.059 -0.007 0.000 1.273 100 L HN 0.250 nan 8.230 nan 0.000 0.405 101 F N 0.501 120.550 119.950 0.165 0.000 2.422 101 F HA 0.762 5.289 4.527 0.000 0.000 0.333 101 F C 0.762 176.653 175.800 0.151 0.000 1.095 101 F CA -0.651 57.427 58.000 0.130 0.000 1.038 101 F CB 2.091 41.124 39.000 0.054 0.000 1.156 101 F HN 0.455 nan 8.300 nan 0.000 0.483 102 T N -0.084 114.697 114.554 0.378 0.000 2.907 102 T HA 0.951 5.301 4.350 0.000 0.000 0.292 102 T C -0.905 173.904 174.700 0.183 0.000 1.043 102 T CA -0.781 61.489 62.100 0.284 0.000 1.003 102 T CB 1.942 71.012 68.868 0.337 0.000 1.084 102 T HN 0.983 nan 8.240 nan 0.000 0.483 103 A N 0.497 123.393 122.820 0.127 0.000 2.606 103 A HA 0.870 5.190 4.320 0.000 0.000 0.293 103 A C 0.931 178.629 177.584 0.189 0.000 1.082 103 A CA -0.450 51.626 52.037 0.065 0.000 0.685 103 A CB 0.786 19.663 19.000 -0.206 0.000 1.284 103 A HN 1.510 nan 8.150 nan 0.000 0.408 104 A N 0.607 123.533 122.820 0.177 0.000 2.066 104 A HA 0.050 4.370 4.320 0.000 0.000 0.218 104 A C 0.908 178.622 177.584 0.216 0.000 1.157 104 A CA 1.395 53.557 52.037 0.208 0.000 0.670 104 A CB -0.326 18.756 19.000 0.137 0.000 0.804 104 A HN 0.712 nan 8.150 nan 0.000 0.453 105 N N 0.034 118.808 118.700 0.124 0.000 2.439 105 N HA 0.261 5.001 4.740 0.000 0.000 0.249 105 N C -2.337 173.102 175.510 -0.119 0.000 1.003 105 N CA -2.201 50.853 53.050 0.006 0.000 0.942 105 N CB 1.401 39.917 38.487 0.048 0.000 1.115 105 N HN -0.100 nan 8.380 nan 0.000 0.505 106 P HA -0.057 nan 4.420 nan 0.000 0.223 106 P C 0.398 177.567 177.300 -0.218 0.000 1.144 106 P CA 1.051 63.807 63.100 -0.573 0.000 0.783 106 P CB 0.371 31.556 31.700 -0.858 0.000 0.771 107 N N -1.888 116.728 118.700 -0.140 0.000 2.230 107 N HA -0.033 4.707 4.740 0.000 0.000 0.202 107 N C 0.421 175.904 175.510 -0.046 0.000 1.119 107 N CA -0.017 52.982 53.050 -0.084 0.000 0.851 107 N CB -0.284 38.150 38.487 -0.088 0.000 0.990 107 N HN 0.280 nan 8.380 nan 0.000 0.497 108 H N 1.643 120.640 119.070 -0.120 0.000 2.948 108 H HA -0.018 4.538 4.556 0.000 0.000 0.351 108 H C 0.375 175.587 175.328 -0.194 0.000 1.079 108 H CA 0.157 56.125 56.048 -0.133 0.000 1.407 108 H CB 1.150 30.857 29.762 -0.092 0.000 1.373 108 H HN -0.140 nan 8.280 nan 0.000 0.605 109 V N 3.023 122.781 119.914 -0.259 0.000 2.901 109 V HA -0.006 4.114 4.120 0.000 0.000 0.307 109 V C 1.346 177.255 176.094 -0.308 0.000 1.084 109 V CA 0.386 62.426 62.300 -0.434 0.000 1.184 109 V CB 0.404 31.661 31.823 -0.943 0.000 0.941 109 V HN 0.914 nan 8.190 nan 0.000 0.493 110 T N 0.580 114.942 114.554 -0.321 0.000 3.235 110 T HA 0.156 4.506 4.350 0.000 0.000 0.251 110 T C 0.571 175.245 174.700 -0.043 0.000 1.060 110 T CA 0.683 62.735 62.100 -0.079 0.000 0.949 110 T CB -0.824 68.083 68.868 0.065 0.000 1.020 110 T HN 1.071 nan 8.240 nan 0.000 0.564 111 Y N 0.686 120.916 120.300 -0.115 0.000 2.636 111 Y HA 0.656 5.206 4.550 0.001 0.000 0.260 111 Y C 0.328 175.688 175.900 -0.900 0.000 1.177 111 Y CA -1.336 56.601 58.100 -0.272 0.000 1.209 111 Y CB -0.555 37.821 38.460 -0.140 0.000 1.166 111 Y HN 0.419 nan 8.280 nan 0.000 0.531 112 S N -1.520 113.532 115.700 -1.080 0.000 2.643 112 S HA 0.885 5.355 4.470 0.000 0.000 0.266 112 S C -0.491 173.714 174.600 -0.659 0.000 1.130 112 S CA -0.274 57.269 58.200 -1.095 0.000 0.817 112 S CB 1.392 64.399 63.200 -0.322 0.000 1.107 112 S HN 0.992 nan 8.310 nan 0.000 0.471 113 G N -0.055 108.512 108.800 -0.389 0.000 2.488 113 G HA2 0.502 4.462 3.960 0.000 0.000 0.301 113 G HA3 0.502 4.462 3.960 0.000 0.000 0.301 113 G C -0.903 173.912 174.900 -0.141 0.000 1.339 113 G CA -0.301 44.533 45.100 -0.442 0.000 0.803 113 G HN 0.525 nan 8.290 nan 0.000 0.482 114 D N -0.936 119.405 120.400 -0.099 0.000 2.117 114 D HA 0.063 4.704 4.640 0.000 0.000 0.197 114 D C 0.009 176.178 176.300 -0.218 0.000 0.987 114 D CA 1.704 55.657 54.000 -0.078 0.000 0.829 114 D CB -0.021 40.818 40.800 0.066 0.000 0.961 114 D HN 0.278 nan 8.370 nan 0.000 0.460 115 Y N -0.796 119.607 120.300 0.172 0.000 2.570 115 Y HA 0.402 4.952 4.550 0.001 0.000 0.345 115 Y C -0.090 175.977 175.900 0.280 0.000 1.014 115 Y CA -1.071 57.181 58.100 0.253 0.000 1.063 115 Y CB 2.006 40.730 38.460 0.440 0.000 1.272 115 Y HN -0.344 nan 8.280 nan 0.000 0.477 116 E N 2.131 122.564 120.200 0.389 0.000 2.246 116 E HA 0.472 4.822 4.350 0.000 0.000 0.266 116 E C -2.180 174.523 176.600 0.171 0.000 0.880 116 E CA -0.954 55.587 56.400 0.234 0.000 0.762 116 E CB 1.723 31.538 29.700 0.191 0.000 1.180 116 E HN 0.550 nan 8.360 nan 0.000 0.416 117 L N 5.505 126.760 121.223 0.054 0.000 2.287 117 L HA 0.515 4.855 4.340 0.000 0.000 0.287 117 L C -1.270 175.564 176.870 -0.060 0.000 1.022 117 L CA -0.178 54.654 54.840 -0.013 0.000 0.814 117 L CB 1.091 42.995 42.059 -0.259 0.000 1.217 117 L HN 0.671 nan 8.230 nan 0.000 0.420 118 M N 6.374 125.999 119.600 0.042 0.000 2.456 118 M HA 0.507 4.987 4.480 0.000 0.000 0.324 118 M C -1.080 175.297 176.300 0.128 0.000 1.124 118 M CA -0.448 54.924 55.300 0.120 0.000 0.959 118 M CB 2.229 35.014 32.600 0.309 0.000 1.692 118 M HN 0.456 nan 8.290 nan 0.000 0.444 119 I N 1.959 122.615 120.570 0.144 0.000 2.493 119 I HA 0.247 4.418 4.170 0.000 0.000 0.279 119 I C -1.476 174.879 176.117 0.398 0.000 1.045 119 I CA -0.339 60.961 61.300 -0.000 0.000 1.106 119 I CB 1.151 38.824 38.000 -0.545 0.000 1.216 119 I HN 0.607 nan 8.210 nan 0.000 0.459 120 W N 7.043 128.438 121.300 0.160 0.000 2.433 120 W HA 0.347 5.007 4.660 0.000 0.000 0.331 120 W C 0.902 177.624 176.519 0.339 0.000 1.110 120 W CA -0.754 56.709 57.345 0.198 0.000 1.450 120 W CB 0.266 29.818 29.460 0.154 0.000 1.348 120 W HN 0.495 nan 8.180 nan 0.000 0.415 121 L N 2.714 124.228 121.223 0.486 0.000 2.313 121 L HA 0.159 4.499 4.340 0.000 0.000 0.214 121 L C 1.348 178.560 176.870 0.570 0.000 1.119 121 L CA 0.687 55.857 54.840 0.551 0.000 0.809 121 L CB -0.488 41.958 42.059 0.644 0.000 0.933 121 L HN 0.421 nan 8.230 nan 0.000 0.449 122 G N -0.064 108.981 108.800 0.410 0.000 2.620 122 G HA2 0.525 4.485 3.960 0.000 0.000 0.301 122 G HA3 0.525 4.485 3.960 0.000 0.000 0.301 122 G C -1.445 173.617 174.900 0.270 0.000 1.347 122 G CA -0.338 45.012 45.100 0.417 0.000 0.971 122 G HN -0.134 nan 8.290 nan 0.000 0.488 123 K N 1.226 121.654 120.400 0.046 0.000 2.652 123 K HA 0.440 4.760 4.320 0.000 0.000 0.249 123 K C -1.829 174.624 176.600 -0.243 0.000 0.986 123 K CA -0.666 55.671 56.287 0.083 0.000 0.867 123 K CB 1.329 33.967 32.500 0.231 0.000 1.201 123 K HN 0.483 nan 8.250 nan 0.000 0.450 124 Y N 1.900 122.237 120.300 0.060 0.000 2.352 124 Y HA 0.574 5.124 4.550 0.000 0.000 0.339 124 Y C 0.853 176.753 175.900 0.001 0.000 0.992 124 Y CA 0.303 58.409 58.100 0.011 0.000 1.100 124 Y CB 2.170 40.578 38.460 -0.087 0.000 1.192 124 Y HN 0.888 nan 8.280 nan 0.000 0.458 125 G N 2.438 111.297 108.800 0.098 0.000 2.725 125 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 125 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 125 G C -0.214 174.685 174.900 -0.001 0.000 1.357 125 G CA -0.222 44.906 45.100 0.045 0.000 0.866 125 G HN 0.849 nan 8.290 nan 0.000 0.548 126 D N -0.237 120.141 120.400 -0.035 0.000 2.344 126 D HA 0.195 4.835 4.640 0.000 0.000 0.242 126 D C 1.484 177.720 176.300 -0.107 0.000 1.159 126 D CA 0.407 54.376 54.000 -0.052 0.000 0.859 126 D CB -0.649 40.124 40.800 -0.044 0.000 0.925 126 D HN 1.045 nan 8.370 nan 0.000 0.510 127 I N -2.907 117.570 120.570 -0.155 0.000 3.211 127 I HA 0.681 4.852 4.170 0.000 0.000 0.297 127 I C 0.524 176.589 176.117 -0.087 0.000 1.095 127 I CA -0.693 60.442 61.300 -0.275 0.000 1.239 127 I CB 1.169 38.889 38.000 -0.466 0.000 1.455 127 I HN -0.027 nan 8.210 nan 0.000 0.630 128 G N 1.788 110.546 108.800 -0.069 0.000 2.698 128 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 128 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 128 G C -3.109 171.736 174.900 -0.093 0.000 1.437 128 G CA -1.086 43.936 45.100 -0.130 0.000 0.852 128 G HN 0.548 nan 8.290 nan 0.000 0.499 129 P HA 0.429 nan 4.420 nan 0.000 0.277 129 P C 0.082 177.275 177.300 -0.179 0.000 1.276 129 P CA -0.688 62.160 63.100 -0.419 0.000 0.788 129 P CB 0.725 31.793 31.700 -1.052 0.000 1.114 130 I N -0.016 120.519 120.570 -0.058 0.000 2.648 130 I HA 0.305 4.475 4.170 0.000 0.000 0.284 130 I C 1.408 177.503 176.117 -0.038 0.000 1.153 130 I CA 1.211 62.496 61.300 -0.025 0.000 1.426 130 I CB -0.748 37.240 38.000 -0.021 0.000 1.381 130 I HN 0.715 nan 8.210 nan 0.000 0.571 131 G N 4.807 113.603 108.800 -0.006 0.000 2.527 131 G HA2 -0.154 3.806 3.960 0.000 0.000 0.227 131 G HA3 -0.154 3.806 3.960 0.000 0.000 0.227 131 G C -0.446 174.526 174.900 0.120 0.000 1.291 131 G CA -0.181 44.926 45.100 0.012 0.000 0.904 131 G HN 1.030 nan 8.290 nan 0.000 0.577 132 S N -1.557 114.216 115.700 0.122 0.000 2.599 132 S HA 0.769 5.240 4.470 0.000 0.000 0.287 132 S C -0.085 174.465 174.600 -0.084 0.000 1.105 132 S CA 0.677 58.930 58.200 0.089 0.000 0.899 132 S CB 1.873 65.098 63.200 0.041 0.000 1.100 132 S HN 2.182 nan 8.310 nan 0.000 0.482 133 S N 0.801 116.290 115.700 -0.351 0.000 2.531 133 S HA 0.176 4.646 4.470 0.000 0.000 0.279 133 S C 0.383 174.806 174.600 -0.295 0.000 1.305 133 S CA -0.374 57.416 58.200 -0.683 0.000 1.058 133 S CB 0.067 62.863 63.200 -0.674 0.000 0.899 133 S HN 0.668 nan 8.310 nan 0.000 0.493 134 Q N 3.113 122.762 119.800 -0.252 0.000 2.188 134 Q HA 0.287 4.627 4.340 0.000 0.000 0.212 134 Q C 1.025 176.971 176.000 -0.091 0.000 0.846 134 Q CA 0.419 56.162 55.803 -0.101 0.000 0.989 134 Q CB 0.287 29.010 28.738 -0.025 0.000 1.114 134 Q HN 1.038 nan 8.270 nan 0.000 0.488 135 G N 0.690 109.403 108.800 -0.145 0.000 2.610 135 G HA2 -0.196 3.764 3.960 0.000 0.000 0.304 135 G HA3 -0.196 3.764 3.960 0.000 0.000 0.304 135 G C -0.611 174.249 174.900 -0.066 0.000 1.309 135 G CA -0.643 44.405 45.100 -0.086 0.000 0.906 135 G HN 0.093 nan 8.290 nan 0.000 0.521 136 T N 0.465 115.009 114.554 -0.018 0.000 2.882 136 T HA 0.675 5.025 4.350 0.000 0.000 0.287 136 T C 0.479 175.202 174.700 0.039 0.000 0.992 136 T CA 0.385 62.496 62.100 0.018 0.000 1.076 136 T CB 1.173 70.052 68.868 0.017 0.000 0.961 136 T HN 1.899 nan 8.240 nan 0.000 0.490 137 V N 1.383 121.337 119.914 0.067 0.000 3.114 137 V HA 0.706 4.827 4.120 0.000 0.000 0.308 137 V C -0.867 175.301 176.094 0.123 0.000 1.168 137 V CA -1.161 61.161 62.300 0.038 0.000 1.015 137 V CB 2.397 34.082 31.823 -0.229 0.000 1.050 137 V HN 0.745 nan 8.190 nan 0.000 0.433 138 N N 1.462 120.218 118.700 0.093 0.000 2.424 138 N HA 0.639 5.379 4.740 0.000 0.000 0.271 138 N C -1.524 174.034 175.510 0.080 0.000 0.985 138 N CA -0.134 52.992 53.050 0.125 0.000 0.921 138 N CB 1.880 40.415 38.487 0.079 0.000 1.149 138 N HN 0.717 nan 8.380 nan 0.000 0.492 139 V N 1.887 121.890 119.914 0.148 0.000 2.525 139 V HA 0.478 4.598 4.120 0.000 0.000 0.299 139 V C 1.020 177.102 176.094 -0.020 0.000 1.034 139 V CA -0.306 61.883 62.300 -0.185 0.000 0.863 139 V CB 1.183 32.414 31.823 -0.987 0.000 0.999 139 V HN 0.894 nan 8.190 nan 0.000 0.423 140 G N 3.312 112.066 108.800 -0.077 0.000 2.168 140 G HA2 0.027 3.988 3.960 0.000 0.000 0.257 140 G HA3 0.027 3.988 3.960 0.000 0.000 0.257 140 G C 1.198 176.140 174.900 0.070 0.000 0.997 140 G CA 0.944 46.047 45.100 0.005 0.000 0.708 140 G HN 2.351 nan 8.290 nan 0.000 0.520 141 G N -1.558 107.283 108.800 0.069 0.000 2.213 141 G HA2 -0.164 3.796 3.960 0.000 0.000 0.236 141 G HA3 -0.164 3.796 3.960 0.000 0.000 0.236 141 G C 0.240 175.170 174.900 0.051 0.000 0.991 141 G CA 1.189 46.321 45.100 0.054 0.000 0.629 141 G HN 1.551 nan 8.290 nan 0.000 0.517 142 Q N 0.955 120.814 119.800 0.098 0.000 2.235 142 Q HA 0.647 4.987 4.340 0.000 0.000 0.256 142 Q C -0.390 175.462 176.000 -0.247 0.000 0.951 142 Q CA -0.238 55.514 55.803 -0.085 0.000 0.890 142 Q CB 1.039 29.711 28.738 -0.111 0.000 1.279 142 Q HN 0.155 nan 8.270 nan 0.000 0.444 143 T N 3.672 118.013 114.554 -0.355 0.000 2.817 143 T HA 0.387 4.738 4.350 0.000 0.000 0.293 143 T C -1.283 173.159 174.700 -0.429 0.000 0.964 143 T CA -0.098 61.858 62.100 -0.240 0.000 1.085 143 T CB 0.185 68.981 68.868 -0.121 0.000 0.921 143 T HN 0.430 nan 8.240 nan 0.000 0.502 144 W N 0.939 122.303 121.300 0.107 0.000 2.844 144 W HA 0.453 5.114 4.660 0.000 0.000 0.340 144 W C -0.129 176.437 176.519 0.079 0.000 1.093 144 W CA -0.932 56.508 57.345 0.159 0.000 1.212 144 W CB 1.000 30.661 29.460 0.335 0.000 1.422 144 W HN 0.334 nan 8.180 nan 0.000 0.515 145 T N 3.587 118.315 114.554 0.290 0.000 2.743 145 T HA 0.365 4.716 4.350 0.000 0.000 0.293 145 T C -0.880 173.872 174.700 0.086 0.000 0.945 145 T CA -0.395 61.777 62.100 0.120 0.000 1.030 145 T CB 0.336 69.275 68.868 0.118 0.000 0.912 145 T HN 0.239 nan 8.240 nan 0.000 0.483 146 L N 5.343 126.498 121.223 -0.113 0.000 2.275 146 L HA 0.539 4.879 4.340 0.000 0.000 0.288 146 L C -1.446 175.282 176.870 -0.236 0.000 1.046 146 L CA -0.472 54.208 54.840 -0.268 0.000 0.805 146 L CB 0.068 41.873 42.059 -0.423 0.000 1.193 146 L HN 0.518 nan 8.230 nan 0.000 0.426 147 Y N 4.787 124.965 120.300 -0.204 0.000 2.487 147 Y HA 0.562 5.113 4.550 0.000 0.000 0.337 147 Y C -0.928 174.956 175.900 -0.026 0.000 1.076 147 Y CA -0.346 57.685 58.100 -0.115 0.000 1.115 147 Y CB 1.751 40.095 38.460 -0.193 0.000 1.235 147 Y HN 0.575 nan 8.280 nan 0.000 0.468 148 Y N 0.578 120.870 120.300 -0.013 0.000 2.470 148 Y HA 0.783 5.333 4.550 0.000 0.000 0.341 148 Y C -0.579 175.250 175.900 -0.117 0.000 1.021 148 Y CA -0.812 57.179 58.100 -0.182 0.000 1.025 148 Y CB 1.919 40.253 38.460 -0.209 0.000 1.266 148 Y HN 0.733 nan 8.280 nan 0.000 0.448 149 G N 2.657 110.878 108.800 -0.966 0.000 2.430 149 G HA2 0.344 4.305 3.960 0.000 0.000 0.300 149 G HA3 0.344 4.305 3.960 0.000 0.000 0.300 149 G C -2.607 171.881 174.900 -0.688 0.000 1.330 149 G CA -0.898 43.782 45.100 -0.700 0.000 0.813 149 G HN 0.447 nan 8.290 nan 0.000 0.487 150 Y N 0.194 120.267 120.300 -0.378 0.000 2.387 150 Y HA 0.558 5.108 4.550 0.001 0.000 0.336 150 Y C 0.593 176.409 175.900 -0.141 0.000 1.067 150 Y CA -0.643 57.310 58.100 -0.245 0.000 1.114 150 Y CB 2.141 40.492 38.460 -0.181 0.000 1.208 150 Y HN 0.506 nan 8.280 nan 0.000 0.458 151 N N 2.213 120.921 118.700 0.014 0.000 2.696 151 N HA 0.429 5.169 4.740 0.000 0.000 0.246 151 N C 0.324 175.854 175.510 0.034 0.000 1.057 151 N CA 0.420 53.481 53.050 0.019 0.000 0.867 151 N CB 0.168 38.653 38.487 -0.002 0.000 1.141 151 N HN 0.956 nan 8.380 nan 0.000 0.517 152 G N 2.204 111.034 108.800 0.051 0.000 2.536 152 G HA2 -0.382 3.579 3.960 0.000 0.000 0.280 152 G HA3 -0.382 3.579 3.960 0.000 0.000 0.280 152 G C 0.711 175.670 174.900 0.099 0.000 1.152 152 G CA 0.268 45.392 45.100 0.041 0.000 0.970 152 G HN 0.720 nan 8.290 nan 0.000 0.549 153 A N -0.265 122.600 122.820 0.075 0.000 2.132 153 A HA 0.611 4.931 4.320 0.000 0.000 0.213 153 A C 1.542 179.176 177.584 0.083 0.000 1.154 153 A CA 1.511 53.617 52.037 0.114 0.000 0.753 153 A CB -0.079 18.953 19.000 0.054 0.000 0.826 153 A HN 1.019 nan 8.150 nan 0.000 0.469 154 M N 1.399 121.001 119.600 0.003 0.000 2.217 154 M HA 0.114 4.594 4.480 0.000 0.000 0.352 154 M C -0.571 175.565 176.300 -0.273 0.000 1.376 154 M CA 0.225 55.466 55.300 -0.099 0.000 1.107 154 M CB 0.431 33.013 32.600 -0.030 0.000 1.723 154 M HN 0.353 nan 8.290 nan 0.000 0.461 155 Q N 3.681 123.211 119.800 -0.449 0.000 2.294 155 Q HA 0.417 4.758 4.340 0.000 0.000 0.257 155 Q C -1.244 174.603 176.000 -0.256 0.000 0.955 155 Q CA -0.523 54.907 55.803 -0.620 0.000 0.936 155 Q CB 1.475 29.859 28.738 -0.590 0.000 1.188 155 Q HN 0.532 nan 8.270 nan 0.000 0.420 156 V N 3.878 123.578 119.914 -0.357 0.000 2.409 156 V HA 0.303 4.423 4.120 0.000 0.000 0.291 156 V C -1.097 174.890 176.094 -0.180 0.000 1.020 156 V CA -0.811 61.405 62.300 -0.140 0.000 0.848 156 V CB 0.535 32.296 31.823 -0.103 0.000 0.990 156 V HN 0.632 nan 8.190 nan 0.000 0.430 157 Y N 2.091 122.459 120.300 0.114 0.000 2.331 157 Y HA 0.579 5.129 4.550 0.001 0.000 0.338 157 Y C 0.641 176.529 175.900 -0.021 0.000 0.976 157 Y CA -0.312 57.825 58.100 0.062 0.000 1.137 157 Y CB 2.112 40.616 38.460 0.073 0.000 1.172 157 Y HN 0.584 nan 8.280 nan 0.000 0.478 158 S N 4.421 120.137 115.700 0.027 0.000 2.552 158 S HA 0.513 4.983 4.470 0.000 0.000 0.314 158 S C -1.189 173.318 174.600 -0.155 0.000 1.099 158 S CA -0.721 57.438 58.200 -0.069 0.000 1.070 158 S CB 0.306 63.323 63.200 -0.304 0.000 0.998 158 S HN 0.355 nan 8.310 nan 0.000 0.474 159 F N 2.126 122.025 119.950 -0.085 0.000 2.391 159 F HA 0.444 4.972 4.527 0.001 0.000 0.359 159 F C 0.096 175.995 175.800 0.165 0.000 1.122 159 F CA -0.754 57.246 58.000 0.000 0.000 1.120 159 F CB 0.988 39.819 39.000 -0.282 0.000 1.142 159 F HN 0.195 nan 8.300 nan 0.000 0.483 160 V N 3.918 124.089 119.914 0.427 0.000 2.417 160 V HA 0.652 4.772 4.120 0.000 0.000 0.291 160 V C 0.340 176.752 176.094 0.530 0.000 1.024 160 V CA -1.157 61.376 62.300 0.388 0.000 0.861 160 V CB 1.189 33.036 31.823 0.040 0.000 0.985 160 V HN 0.892 nan 8.190 nan 0.000 0.436 161 A N 3.720 126.848 122.820 0.513 0.000 2.425 161 A HA 0.268 4.588 4.320 0.000 0.000 0.242 161 A C 0.902 178.525 177.584 0.067 0.000 1.077 161 A CA -0.002 52.092 52.037 0.094 0.000 0.781 161 A CB 0.241 19.287 19.000 0.077 0.000 1.020 161 A HN 0.907 nan 8.150 nan 0.000 0.494 162 Q N -0.113 119.655 119.800 -0.052 0.000 2.424 162 Q HA 0.078 4.418 4.340 0.000 0.000 0.204 162 Q C 0.153 176.151 176.000 -0.003 0.000 0.933 162 Q CA 0.893 56.687 55.803 -0.015 0.000 0.929 162 Q CB 0.077 28.786 28.738 -0.048 0.000 1.037 162 Q HN 0.855 nan 8.270 nan 0.000 0.511 163 S N -0.513 115.189 115.700 0.002 0.000 2.579 163 S HA 0.344 4.815 4.470 0.000 0.000 0.272 163 S C -0.815 173.830 174.600 0.076 0.000 1.141 163 S CA -1.164 57.048 58.200 0.021 0.000 0.843 163 S CB 1.149 64.352 63.200 0.004 0.000 1.122 163 S HN 0.010 nan 8.310 nan 0.000 0.468 164 N N 1.891 120.641 118.700 0.083 0.000 2.438 164 N HA 0.151 4.891 4.740 0.000 0.000 0.267 164 N C -0.681 174.941 175.510 0.188 0.000 1.222 164 N CA 0.332 53.508 53.050 0.211 0.000 0.930 164 N CB 0.588 39.196 38.487 0.202 0.000 1.083 164 N HN 0.638 nan 8.380 nan 0.000 0.476 165 T N 0.858 115.624 114.554 0.353 0.000 3.281 165 T HA 0.093 4.444 4.350 0.000 0.000 0.359 165 T C 1.636 176.465 174.700 0.215 0.000 1.459 165 T CA -0.578 61.691 62.100 0.282 0.000 1.114 165 T CB -0.057 69.030 68.868 0.365 0.000 1.162 165 T HN 0.492 nan 8.240 nan 0.000 0.665 166 T N -1.255 113.113 114.554 -0.311 0.000 3.035 166 T HA 0.043 4.394 4.350 0.000 0.000 0.268 166 T C 1.062 175.500 174.700 -0.437 0.000 1.109 166 T CA 0.030 61.524 62.100 -1.010 0.000 1.119 166 T CB 0.179 68.526 68.868 -0.868 0.000 0.900 166 T HN 0.401 nan 8.240 nan 0.000 0.503 167 S N 0.431 116.096 115.700 -0.057 0.000 2.707 167 S HA 0.566 5.036 4.470 0.000 0.000 0.312 167 S C -1.681 173.077 174.600 0.264 0.000 1.116 167 S CA -0.925 57.327 58.200 0.086 0.000 1.078 167 S CB 0.579 63.798 63.200 0.031 0.000 0.997 167 S HN 0.437 nan 8.310 nan 0.000 0.477 168 Y N 3.326 123.759 120.300 0.222 0.000 2.425 168 Y HA 0.699 5.249 4.550 0.001 0.000 0.344 168 Y C -0.568 175.466 175.900 0.224 0.000 0.969 168 Y CA -0.484 57.786 58.100 0.284 0.000 1.052 168 Y CB 2.077 40.818 38.460 0.468 0.000 1.215 168 Y HN 0.566 nan 8.280 nan 0.000 0.451 169 S N 3.449 118.771 115.700 -0.631 0.000 2.547 169 S HA 0.917 5.387 4.470 0.000 0.000 0.281 169 S C -0.733 173.397 174.600 -0.784 0.000 1.118 169 S CA 0.204 58.097 58.200 -0.511 0.000 0.947 169 S CB 1.143 64.219 63.200 -0.206 0.000 1.053 169 S HN 1.327 nan 8.310 nan 0.000 0.482 170 G N 1.859 110.387 108.800 -0.453 0.000 2.548 170 G HA2 0.482 4.442 3.960 0.000 0.000 0.301 170 G HA3 0.482 4.442 3.960 0.000 0.000 0.301 170 G C -2.335 172.577 174.900 0.020 0.000 1.349 170 G CA -0.473 44.523 45.100 -0.174 0.000 0.792 170 G HN 0.567 nan 8.290 nan 0.000 0.481 171 D N -0.275 120.181 120.400 0.093 0.000 2.505 171 D HA 0.390 5.031 4.640 0.000 0.000 0.250 171 D C 1.227 177.608 176.300 0.134 0.000 1.164 171 D CA -0.529 53.522 54.000 0.085 0.000 0.870 171 D CB 1.958 42.781 40.800 0.038 0.000 1.160 171 D HN 0.077 nan 8.370 nan 0.000 0.549 172 V N 4.230 124.209 119.914 0.108 0.000 2.720 172 V HA -0.200 3.920 4.120 0.000 0.000 0.256 172 V C 2.326 178.473 176.094 0.089 0.000 1.082 172 V CA 1.437 63.758 62.300 0.035 0.000 1.101 172 V CB -0.391 31.279 31.823 -0.255 0.000 0.693 172 V HN 0.452 nan 8.190 nan 0.000 0.479 173 K N 1.177 121.653 120.400 0.127 0.000 2.152 173 K HA -0.172 4.148 4.320 0.000 0.000 0.206 173 K C 1.788 178.429 176.600 0.068 0.000 1.048 173 K CA 1.482 57.865 56.287 0.160 0.000 0.933 173 K CB -0.353 32.204 32.500 0.095 0.000 0.721 173 K HN 0.464 nan 8.250 nan 0.000 0.447 174 N N -0.270 118.412 118.700 -0.031 0.000 2.223 174 N HA -0.123 4.617 4.740 0.000 0.000 0.185 174 N C 1.497 176.804 175.510 -0.339 0.000 1.016 174 N CA 1.181 54.123 53.050 -0.181 0.000 0.863 174 N CB -0.242 38.075 38.487 -0.284 0.000 0.983 174 N HN 0.207 nan 8.380 nan 0.000 0.429 175 F N 0.129 119.846 119.950 -0.389 0.000 2.163 175 F HA -0.003 4.524 4.527 0.000 0.000 0.297 175 F C 1.968 177.505 175.800 -0.438 0.000 1.094 175 F CA 0.639 58.237 58.000 -0.671 0.000 1.290 175 F CB -0.617 37.736 39.000 -1.078 0.000 1.017 175 F HN -0.103 nan 8.300 nan 0.000 0.483 176 F N 0.770 120.656 119.950 -0.106 0.000 2.134 176 F HA -0.197 4.330 4.527 0.001 0.000 0.299 176 F C 2.196 177.930 175.800 -0.109 0.000 1.097 176 F CA 1.141 59.032 58.000 -0.181 0.000 1.264 176 F CB -1.153 37.770 39.000 -0.128 0.000 1.001 176 F HN -0.065 nan 8.300 nan 0.000 0.479 177 N N -0.723 118.036 118.700 0.098 0.000 2.104 177 N HA -0.254 4.487 4.740 0.000 0.000 0.190 177 N C 1.828 177.338 175.510 0.000 0.000 1.024 177 N CA 1.307 54.379 53.050 0.037 0.000 0.853 177 N CB -0.998 37.492 38.487 0.004 0.000 1.008 177 N HN 0.351 nan 8.380 nan 0.000 0.424 178 Y N 1.467 121.706 120.300 -0.101 0.000 2.181 178 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 178 Y C 2.120 177.980 175.900 -0.066 0.000 1.146 178 Y CA 1.377 59.431 58.100 -0.077 0.000 1.164 178 Y CB -0.299 38.115 38.460 -0.076 0.000 0.982 178 Y HN -0.011 nan 8.280 nan 0.000 0.515 179 L N -0.193 121.042 121.223 0.019 0.000 2.093 179 L HA -0.188 4.152 4.340 0.000 0.000 0.208 179 L C 2.738 179.561 176.870 -0.078 0.000 1.085 179 L CA 1.563 56.315 54.840 -0.148 0.000 0.755 179 L CB -0.594 41.212 42.059 -0.421 0.000 0.904 179 L HN 0.163 nan 8.230 nan 0.000 0.435 180 R N 0.392 120.902 120.500 0.018 0.000 2.073 180 R HA -0.178 4.162 4.340 0.000 0.000 0.234 180 R C 1.654 177.924 176.300 -0.049 0.000 1.134 180 R CA 2.011 58.146 56.100 0.058 0.000 0.952 180 R CB -0.086 30.260 30.300 0.077 0.000 0.850 180 R HN 0.309 nan 8.270 nan 0.000 0.433 181 D N -0.389 119.937 120.400 -0.123 0.000 2.234 181 D HA -0.041 4.600 4.640 0.000 0.000 0.205 181 D C 0.961 177.129 176.300 -0.220 0.000 0.962 181 D CA 0.876 54.779 54.000 -0.161 0.000 0.855 181 D CB 0.023 40.717 40.800 -0.177 0.000 0.951 181 D HN 0.330 nan 8.370 nan 0.000 0.500 182 N N -0.449 118.050 118.700 -0.335 0.000 2.257 182 N HA 0.037 4.777 4.740 0.000 0.000 0.200 182 N C 0.690 176.086 175.510 -0.190 0.000 1.163 182 N CA 0.118 52.965 53.050 -0.338 0.000 0.891 182 N CB 1.051 39.128 38.487 -0.683 0.000 1.067 182 N HN -0.027 nan 8.380 nan 0.000 0.497 183 K N 0.317 120.626 120.400 -0.151 0.000 2.469 183 K HA 0.244 4.564 4.320 0.000 0.000 0.204 183 K C 0.594 177.198 176.600 0.007 0.000 1.047 183 K CA -0.162 56.086 56.287 -0.066 0.000 1.072 183 K CB 0.986 33.418 32.500 -0.112 0.000 0.863 183 K HN 0.157 nan 8.250 nan 0.000 0.530 184 G N 2.075 110.872 108.800 -0.005 0.000 2.225 184 G HA2 -0.355 3.605 3.960 0.000 0.000 0.267 184 G HA3 -0.355 3.605 3.960 0.000 0.000 0.267 184 G C -0.122 174.808 174.900 0.050 0.000 1.024 184 G CA 0.447 45.559 45.100 0.019 0.000 0.784 184 G HN 0.471 nan 8.290 nan 0.000 0.507 185 Y N 0.932 121.180 120.300 -0.086 0.000 2.526 185 Y HA 0.254 4.805 4.550 0.000 0.000 0.330 185 Y C 0.943 176.768 175.900 -0.125 0.000 1.156 185 Y CA -0.106 57.911 58.100 -0.138 0.000 1.419 185 Y CB 0.435 38.776 38.460 -0.198 0.000 1.250 185 Y HN 0.231 nan 8.280 nan 0.000 0.540 186 N N 5.402 123.690 118.700 -0.688 0.000 3.103 186 N HA 0.084 4.824 4.740 0.000 0.000 0.305 186 N C 0.801 175.939 175.510 -0.620 0.000 1.232 186 N CA 0.298 53.048 53.050 -0.501 0.000 1.190 186 N CB 0.096 38.388 38.487 -0.325 0.000 1.461 186 N HN 0.901 nan 8.380 nan 0.000 0.538 187 A N 1.585 124.167 122.820 -0.397 0.000 2.024 187 A HA -0.091 4.229 4.320 0.000 0.000 0.220 187 A C 2.046 179.483 177.584 -0.246 0.000 1.164 187 A CA 1.547 53.449 52.037 -0.225 0.000 0.643 187 A CB -0.501 18.495 19.000 -0.007 0.000 0.806 187 A HN 0.620 nan 8.150 nan 0.000 0.451 188 G N -1.244 107.429 108.800 -0.213 0.000 2.484 188 G HA2 0.191 4.152 3.960 0.000 0.000 0.218 188 G HA3 0.191 4.152 3.960 0.000 0.000 0.218 188 G C 1.146 175.904 174.900 -0.237 0.000 1.130 188 G CA 1.091 46.074 45.100 -0.195 0.000 0.784 188 G HN 0.745 nan 8.290 nan 0.000 0.543 189 G N -1.397 107.253 108.800 -0.250 0.000 3.079 189 G HA2 0.234 4.194 3.960 0.000 0.000 0.233 189 G HA3 0.234 4.194 3.960 0.000 0.000 0.233 189 G C 0.489 175.260 174.900 -0.216 0.000 1.062 189 G CA -0.175 44.802 45.100 -0.205 0.000 0.809 189 G HN 0.214 nan 8.290 nan 0.000 0.535 190 Q N 0.504 120.124 119.800 -0.300 0.000 2.257 190 Q HA 0.408 4.748 4.340 0.000 0.000 0.255 190 Q C -1.391 174.465 176.000 -0.240 0.000 0.920 190 Q CA -0.464 55.231 55.803 -0.180 0.000 0.927 190 Q CB 1.725 30.323 28.738 -0.234 0.000 1.229 190 Q HN 0.373 nan 8.270 nan 0.000 0.433 191 Y N 0.094 120.369 120.300 -0.042 0.000 2.361 191 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 191 Y C 0.368 176.259 175.900 -0.015 0.000 1.101 191 Y CA -0.787 57.291 58.100 -0.037 0.000 1.137 191 Y CB 1.369 39.824 38.460 -0.007 0.000 1.207 191 Y HN 0.217 nan 8.280 nan 0.000 0.463 192 V N 5.541 125.518 119.914 0.106 0.000 2.427 192 V HA 0.026 4.146 4.120 0.000 0.000 0.268 192 V C 0.732 176.929 176.094 0.172 0.000 1.046 192 V CA 0.211 62.576 62.300 0.108 0.000 0.970 192 V CB 0.324 32.172 31.823 0.042 0.000 1.001 192 V HN 0.818 nan 8.190 nan 0.000 0.476 193 L N 3.748 125.091 121.223 0.199 0.000 2.408 193 L HA 0.236 4.576 4.340 0.000 0.000 0.215 193 L C 0.898 177.909 176.870 0.235 0.000 1.081 193 L CA 0.483 55.439 54.840 0.194 0.000 0.840 193 L CB 0.298 42.463 42.059 0.177 0.000 1.002 193 L HN 0.808 nan 8.230 nan 0.000 0.468 194 S N -2.111 113.757 115.700 0.280 0.000 2.588 194 S HA 0.514 4.985 4.470 0.000 0.000 0.269 194 S C -1.668 173.147 174.600 0.357 0.000 1.157 194 S CA -0.596 57.794 58.200 0.317 0.000 0.824 194 S CB 2.378 65.800 63.200 0.369 0.000 1.126 194 S HN 0.021 nan 8.310 nan 0.000 0.464 195 Y N 1.592 122.052 120.300 0.267 0.000 2.359 195 Y HA 0.465 5.016 4.550 0.000 0.000 0.336 195 Y C -1.185 174.975 175.900 0.435 0.000 1.098 195 Y CA -0.761 57.544 58.100 0.341 0.000 1.272 195 Y CB 0.941 39.602 38.460 0.335 0.000 1.112 195 Y HN 0.936 nan 8.280 nan 0.000 0.481 196 Q N 4.093 124.287 119.800 0.657 0.000 2.458 196 Q HA 0.656 4.996 4.340 0.000 0.000 0.282 196 Q C -1.934 174.294 176.000 0.381 0.000 1.106 196 Q CA -1.198 54.833 55.803 0.381 0.000 0.814 196 Q CB 3.623 32.549 28.738 0.313 0.000 1.425 196 Q HN 0.510 nan 8.270 nan 0.000 0.437 197 F N -0.231 119.558 119.950 -0.269 0.000 2.588 197 F HA 0.716 5.244 4.527 0.001 0.000 0.318 197 F C -0.612 174.938 175.800 -0.417 0.000 1.155 197 F CA -0.022 57.708 58.000 -0.450 0.000 0.967 197 F CB 1.685 40.096 39.000 -0.982 0.000 1.236 197 F HN 0.655 nan 8.300 nan 0.000 0.455 198 G N 2.131 110.410 108.800 -0.869 0.000 2.510 198 G HA2 0.482 4.442 3.960 0.000 0.000 0.277 198 G HA3 0.482 4.442 3.960 0.000 0.000 0.277 198 G C -1.594 172.983 174.900 -0.538 0.000 1.223 198 G CA -0.164 44.516 45.100 -0.700 0.000 0.887 198 G HN 0.700 nan 8.290 nan 0.000 0.485 199 T N 0.054 114.431 114.554 -0.295 0.000 2.886 199 T HA 0.592 4.942 4.350 0.000 0.000 0.292 199 T C -1.500 173.161 174.700 -0.065 0.000 1.012 199 T CA -0.372 61.625 62.100 -0.173 0.000 0.982 199 T CB 1.734 70.533 68.868 -0.114 0.000 1.018 199 T HN 0.353 nan 8.240 nan 0.000 0.451 200 E N 5.551 125.656 120.200 -0.159 0.000 2.073 200 E HA 0.360 4.710 4.350 0.000 0.000 0.269 200 E C -2.445 173.886 176.600 -0.447 0.000 0.917 200 E CA -1.993 54.229 56.400 -0.297 0.000 0.757 200 E CB 1.520 31.018 29.700 -0.338 0.000 1.111 200 E HN 0.441 nan 8.360 nan 0.000 0.410 201 P HA 0.230 nan 4.420 nan 0.000 0.290 201 P C -0.615 176.203 177.300 -0.804 0.000 1.275 201 P CA -0.389 62.210 63.100 -0.835 0.000 0.841 201 P CB 0.983 31.616 31.700 -1.779 0.000 1.042 202 F N -0.503 119.198 119.950 -0.416 0.000 2.485 202 F HA 0.210 4.737 4.527 0.000 0.000 0.274 202 F C 1.420 177.136 175.800 -0.139 0.000 0.963 202 F CA 0.991 58.828 58.000 -0.271 0.000 1.169 202 F CB -0.502 38.414 39.000 -0.141 0.000 1.145 202 F HN 0.270 nan 8.300 nan 0.000 0.682 203 T N -2.010 112.686 114.554 0.237 0.000 2.841 203 T HA 0.749 5.099 4.350 0.000 0.000 0.296 203 T C -0.124 174.843 174.700 0.445 0.000 1.166 203 T CA -0.431 61.851 62.100 0.303 0.000 1.007 203 T CB 1.648 70.641 68.868 0.208 0.000 1.253 203 T HN 0.892 nan 8.240 nan 0.000 0.511 204 G N 0.716 109.763 108.800 0.411 0.000 2.384 204 G HA2 0.372 4.332 3.960 0.000 0.000 0.204 204 G HA3 0.372 4.332 3.960 0.000 0.000 0.204 204 G C -0.551 174.406 174.900 0.094 0.000 1.237 204 G CA -0.087 45.166 45.100 0.255 0.000 1.060 204 G HN 2.159 nan 8.290 nan 0.000 0.514 205 S N -0.791 114.743 115.700 -0.277 0.000 2.557 205 S HA 0.934 5.404 4.470 0.000 0.000 0.291 205 S C -0.077 173.939 174.600 -0.974 0.000 1.116 205 S CA 0.563 58.401 58.200 -0.602 0.000 0.992 205 S CB 1.808 64.830 63.200 -0.296 0.000 1.028 205 S HN 2.533 nan 8.310 nan 0.000 0.484 206 G N 0.589 108.449 108.800 -1.566 0.000 2.698 206 G HA2 0.639 4.599 3.960 0.000 0.000 0.293 206 G HA3 0.639 4.599 3.960 0.000 0.000 0.293 206 G C -1.524 172.910 174.900 -0.776 0.000 1.437 206 G CA -0.709 43.714 45.100 -1.128 0.000 0.852 206 G HN 0.722 nan 8.290 nan 0.000 0.499 207 T N 1.141 115.548 114.554 -0.246 0.000 2.906 207 T HA 0.375 4.725 4.350 0.000 0.000 0.302 207 T C -0.903 173.607 174.700 -0.316 0.000 1.002 207 T CA -0.326 61.650 62.100 -0.206 0.000 0.988 207 T CB 1.257 70.021 68.868 -0.174 0.000 0.972 207 T HN 0.537 nan 8.240 nan 0.000 0.447 208 L N 4.475 125.381 121.223 -0.528 0.000 2.260 208 L HA 0.588 4.928 4.340 0.000 0.000 0.289 208 L C -0.160 176.430 176.870 -0.467 0.000 1.057 208 L CA -0.289 54.075 54.840 -0.794 0.000 0.811 208 L CB 0.437 41.915 42.059 -0.968 0.000 1.184 208 L HN 0.493 nan 8.230 nan 0.000 0.429 209 N N 3.812 122.331 118.700 -0.302 0.000 2.437 209 N HA 0.378 5.118 4.740 0.000 0.000 0.259 209 N C -1.414 173.988 175.510 -0.179 0.000 0.983 209 N CA -0.481 52.432 53.050 -0.228 0.000 0.937 209 N CB 1.333 39.727 38.487 -0.154 0.000 1.122 209 N HN 0.382 nan 8.380 nan 0.000 0.499 210 V N 4.048 123.750 119.914 -0.354 0.000 2.288 210 V HA 0.346 4.466 4.120 0.000 0.000 0.266 210 V C 1.274 177.339 176.094 -0.049 0.000 1.048 210 V CA -0.373 61.806 62.300 -0.202 0.000 0.842 210 V CB 0.187 31.701 31.823 -0.516 0.000 1.064 210 V HN 0.901 nan 8.190 nan 0.000 0.472 211 A N 3.647 126.496 122.820 0.048 0.000 1.972 211 A HA 0.066 4.386 4.320 0.000 0.000 0.219 211 A C 1.193 178.835 177.584 0.097 0.000 1.169 211 A CA 1.496 53.568 52.037 0.059 0.000 0.635 211 A CB 0.075 19.105 19.000 0.049 0.000 0.810 211 A HN 0.766 nan 8.150 nan 0.000 0.446 212 S N -3.169 112.619 115.700 0.147 0.000 2.548 212 S HA 0.474 4.945 4.470 0.000 0.000 0.278 212 S C -2.230 172.532 174.600 0.270 0.000 1.150 212 S CA -0.428 57.873 58.200 0.169 0.000 0.907 212 S CB 0.875 64.144 63.200 0.114 0.000 1.108 212 S HN 0.602 nan 8.310 nan 0.000 0.459 213 W N 3.871 125.196 121.300 0.041 0.000 3.259 213 W HA 0.615 5.276 4.660 0.001 0.000 0.331 213 W C -0.910 175.638 176.519 0.049 0.000 1.144 213 W CA -0.151 57.207 57.345 0.021 0.000 1.227 213 W CB 1.695 31.185 29.460 0.049 0.000 1.371 213 W HN 0.802 nan 8.180 nan 0.000 0.491 214 T N 1.970 116.205 114.554 -0.533 0.000 2.903 214 T HA 0.940 5.290 4.350 0.000 0.000 0.299 214 T C -0.901 173.196 174.700 -1.004 0.000 1.093 214 T CA -0.598 61.207 62.100 -0.492 0.000 1.002 214 T CB 1.795 70.549 68.868 -0.189 0.000 1.127 214 T HN 1.255 nan 8.240 nan 0.000 0.488 215 A N 1.316 123.665 122.820 -0.785 0.000 2.594 215 A HA 0.885 5.206 4.320 0.000 0.000 0.296 215 A C -0.472 176.870 177.584 -0.404 0.000 1.061 215 A CA -0.526 51.047 52.037 -0.774 0.000 0.689 215 A CB 1.204 19.346 19.000 -1.429 0.000 1.280 215 A HN 1.981 nan 8.150 nan 0.000 0.406 216 S N 0.153 115.741 115.700 -0.188 0.000 2.596 216 S HA 0.829 5.299 4.470 0.000 0.000 0.270 216 S C -1.128 173.556 174.600 0.140 0.000 1.155 216 S CA -0.663 57.516 58.200 -0.035 0.000 0.827 216 S CB 1.168 64.343 63.200 -0.041 0.000 1.130 216 S HN 0.840 nan 8.310 nan 0.000 0.467 217 I N 2.307 122.957 120.570 0.133 0.000 2.410 217 I HA 0.435 4.605 4.170 0.000 0.000 0.286 217 I C -0.611 175.553 176.117 0.078 0.000 1.009 217 I CA -0.620 60.769 61.300 0.148 0.000 1.111 217 I CB 1.343 39.445 38.000 0.170 0.000 1.262 217 I HN 0.590 nan 8.210 nan 0.000 0.443 218 N N 0.000 118.737 118.700 0.062 0.000 1.763 218 N HA 0.000 4.740 4.740 0.000 0.000 0.220 218 N CA 0.000 53.072 53.050 0.036 0.000 0.885 218 N CB 0.000 38.503 38.487 0.027 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667