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 3i56_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.535 120.334 119.800 -0.002 0.000 2.422 2 Q HA -0.091 4.249 4.340 0.000 0.000 0.313 2 Q C -2.133 173.866 176.000 -0.002 0.000 1.308 2 Q CA 0.341 56.142 55.803 -0.003 0.000 0.841 2 Q CB -1.018 27.716 28.738 -0.006 0.000 0.948 2 Q HN 0.303 nan 8.270 nan 0.000 0.307 3 P HA 0.074 nan 4.420 nan 0.000 0.266 3 P C -0.309 176.992 177.300 0.001 0.000 1.195 3 P CA 0.122 63.223 63.100 0.002 0.000 0.768 3 P CB 0.666 32.368 31.700 0.004 0.000 0.838 4 S N 2.413 118.114 115.700 0.002 0.000 2.600 4 S HA 0.431 4.901 4.470 0.000 0.000 0.265 4 S C 0.162 174.764 174.600 0.004 0.000 1.325 4 S CA -0.327 57.874 58.200 0.002 0.000 1.002 4 S CB 0.446 63.647 63.200 0.002 0.000 0.921 4 S HN 0.509 nan 8.310 nan 0.000 0.554 5 R N 0.885 121.388 120.500 0.005 0.000 2.633 5 R HA 0.308 4.648 4.340 0.000 0.000 0.255 5 R C -3.292 173.015 176.300 0.011 0.000 1.106 5 R CA -1.151 54.955 56.100 0.009 0.000 0.959 5 R CB 0.541 30.846 30.300 0.009 0.000 1.259 5 R HN 0.476 nan 8.270 nan 0.000 0.453 6 P HA 0.208 nan 4.420 nan 0.000 0.272 6 P C -0.928 176.387 177.300 0.025 0.000 1.223 6 P CA -0.519 62.594 63.100 0.021 0.000 0.784 6 P CB 0.485 32.203 31.700 0.029 0.000 0.923 7 R N 1.046 121.561 120.500 0.024 0.000 2.734 7 R HA 0.205 4.545 4.340 0.000 0.000 0.266 7 R C -0.302 176.032 176.300 0.056 0.000 1.044 7 R CA -0.349 55.764 56.100 0.022 0.000 1.128 7 R CB 0.110 30.414 30.300 0.005 0.000 1.010 7 R HN 0.161 nan 8.270 nan 0.000 0.461 8 K N 2.117 122.553 120.400 0.060 0.000 2.349 8 K HA 0.236 4.556 4.320 0.000 0.000 0.289 8 K C 0.482 177.233 176.600 0.253 0.000 1.064 8 K CA 0.852 57.216 56.287 0.128 0.000 0.947 8 K CB 0.536 33.109 32.500 0.122 0.000 1.007 8 K HN 0.945 nan 8.250 nan 0.000 0.478 9 G N 1.639 110.599 108.800 0.266 0.000 2.787 9 G HA2 -0.234 3.726 3.960 0.000 0.000 0.685 9 G HA3 -0.234 3.726 3.960 0.000 0.000 0.685 9 G C -0.444 174.670 174.900 0.358 0.000 1.437 9 G CA -0.315 45.008 45.100 0.371 0.000 0.872 9 G HN 0.581 nan 8.290 nan 0.000 0.566 10 S N -0.703 115.209 115.700 0.353 0.000 2.554 10 S HA 0.574 5.044 4.470 0.000 0.000 0.278 10 S C 1.100 175.943 174.600 0.406 0.000 1.242 10 S CA -0.708 57.695 58.200 0.338 0.000 1.051 10 S CB 1.141 64.583 63.200 0.404 0.000 0.986 10 S HN 0.956 nan 8.310 nan 0.000 0.502 11 L N 4.840 126.209 121.223 0.243 0.000 2.592 11 L HA 0.347 4.687 4.340 0.000 0.000 0.227 11 L C 2.156 179.079 176.870 0.089 0.000 1.127 11 L CA 0.907 55.858 54.840 0.185 0.000 0.884 11 L CB -0.882 41.225 42.059 0.081 0.000 1.065 11 L HN 0.948 nan 8.230 nan 0.000 0.457 12 G N -1.684 107.123 108.800 0.011 0.000 2.511 12 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 12 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 12 G C 0.821 175.467 174.900 -0.423 0.000 1.133 12 G CA 0.040 44.984 45.100 -0.259 0.000 0.792 12 G HN 0.317 nan 8.290 nan 0.000 0.539 13 F N 1.628 121.572 119.950 -0.010 0.000 2.819 13 F HA 0.455 4.982 4.527 0.000 0.000 0.294 13 F C 1.288 177.034 175.800 -0.090 0.000 1.166 13 F CA -0.885 57.074 58.000 -0.068 0.000 1.374 13 F CB 0.654 39.591 39.000 -0.105 0.000 0.956 13 F HN 0.073 nan 8.300 nan 0.000 0.509 14 G N 0.866 109.709 108.800 0.071 0.000 2.434 14 G HA2 0.609 4.569 3.960 0.000 0.000 0.330 14 G HA3 0.609 4.569 3.960 0.000 0.000 0.330 14 G C -2.325 172.587 174.900 0.019 0.000 1.155 14 G CA -1.232 43.907 45.100 0.065 0.000 0.917 14 G HN -0.031 nan 8.290 nan 0.000 0.493 15 P HA 0.379 nan 4.420 nan 0.000 0.278 15 P C -0.439 176.850 177.300 -0.019 0.000 1.238 15 P CA -0.721 62.405 63.100 0.044 0.000 0.794 15 P CB 1.665 33.395 31.700 0.050 0.000 0.955 16 R N 1.494 121.985 120.500 -0.014 0.000 4.860 16 R HA 0.073 4.413 4.340 0.000 0.000 0.191 16 R C 0.773 177.089 176.300 0.027 0.000 1.936 16 R CA 0.099 56.093 56.100 -0.176 0.000 1.609 16 R CB -0.739 29.487 30.300 -0.123 0.000 1.392 16 R HN 0.483 nan 8.270 nan 0.000 0.844 17 K N -0.993 119.437 120.400 0.050 0.000 2.245 17 K HA 0.448 4.768 4.320 0.000 0.000 0.234 17 K C -0.429 176.328 176.600 0.262 0.000 1.021 17 K CA -0.991 55.387 56.287 0.151 0.000 0.898 17 K CB 1.337 33.895 32.500 0.097 0.000 1.163 17 K HN -0.063 nan 8.250 nan 0.000 0.459 18 R N 0.670 121.306 120.500 0.227 0.000 2.590 18 R HA 0.037 4.377 4.340 0.000 0.000 0.274 18 R C 0.064 176.514 176.300 0.251 0.000 1.061 18 R CA -0.063 56.212 56.100 0.291 0.000 1.081 18 R CB 0.842 31.274 30.300 0.220 0.000 0.984 18 R HN 0.607 nan 8.270 nan 0.000 0.448 19 S N 0.584 116.430 115.700 0.242 0.000 2.562 19 S HA 0.000 4.470 4.470 0.000 0.000 0.281 19 S C 1.040 175.701 174.600 0.102 0.000 1.333 19 S CA -0.490 57.742 58.200 0.053 0.000 1.052 19 S CB 0.961 64.031 63.200 -0.216 0.000 0.884 19 S HN 0.609 nan 8.310 nan 0.000 0.506 20 T N 3.252 117.837 114.554 0.052 0.000 2.770 20 T HA 0.047 4.397 4.350 0.000 0.000 0.263 20 T C 0.432 175.164 174.700 0.053 0.000 1.039 20 T CA 0.772 62.908 62.100 0.061 0.000 1.142 20 T CB -0.036 68.856 68.868 0.039 0.000 0.868 20 T HN 0.512 nan 8.240 nan 0.000 0.435 21 S N 0.656 116.359 115.700 0.005 0.000 2.473 21 S HA 0.310 4.780 4.470 0.000 0.000 0.307 21 S C 0.699 175.254 174.600 -0.073 0.000 1.094 21 S CA -0.731 57.466 58.200 -0.005 0.000 1.070 21 S CB 2.537 65.731 63.200 -0.010 0.000 1.019 21 S HN 0.378 nan 8.310 nan 0.000 0.480 22 E N 2.103 122.279 120.200 -0.040 0.000 2.274 22 E HA -0.054 4.296 4.350 0.000 0.000 0.194 22 E C -0.187 176.340 176.600 -0.122 0.000 0.996 22 E CA 0.673 57.003 56.400 -0.116 0.000 0.840 22 E CB 0.270 29.998 29.700 0.046 0.000 0.772 22 E HN 0.508 nan 8.360 nan 0.000 0.491 23 T N 3.361 117.871 114.554 -0.074 0.000 2.728 23 T HA 0.246 4.596 4.350 0.000 0.000 0.296 23 T C -2.508 172.114 174.700 -0.129 0.000 0.940 23 T CA -1.473 60.577 62.100 -0.083 0.000 1.013 23 T CB 1.450 70.304 68.868 -0.024 0.000 0.912 23 T HN 0.032 nan 8.240 nan 0.000 0.484 24 P HA 0.172 nan 4.420 nan 0.000 0.268 24 P C -0.451 176.675 177.300 -0.290 0.000 1.205 24 P CA -0.378 62.549 63.100 -0.289 0.000 0.771 24 P CB 0.519 31.971 31.700 -0.414 0.000 0.858 25 R N 3.188 123.525 120.500 -0.273 0.000 2.388 25 R HA 0.379 4.719 4.340 0.000 0.000 0.314 25 R C -0.423 175.727 176.300 -0.250 0.000 0.959 25 R CA -0.647 55.345 56.100 -0.181 0.000 0.851 25 R CB 0.102 30.368 30.300 -0.056 0.000 1.168 25 R HN 0.451 nan 8.270 nan 0.000 0.472 26 F N 2.015 121.844 119.950 -0.201 0.000 2.529 26 F HA -0.002 4.525 4.527 0.000 0.000 0.365 26 F C 1.851 177.388 175.800 -0.438 0.000 1.102 26 F CA 0.224 57.966 58.000 -0.430 0.000 1.271 26 F CB 0.751 39.213 39.000 -0.897 0.000 1.120 26 F HN 0.580 nan 8.300 nan 0.000 0.579 27 N N -0.281 118.324 118.700 -0.158 0.000 2.220 27 N HA 0.088 4.828 4.740 0.000 0.000 0.195 27 N C -0.244 175.128 175.510 -0.231 0.000 1.123 27 N CA -0.174 52.783 53.050 -0.155 0.000 0.874 27 N CB 0.652 39.091 38.487 -0.080 0.000 0.995 27 N HN 0.321 nan 8.380 nan 0.000 0.498 28 S N -0.622 114.849 115.700 -0.382 0.000 2.548 28 S HA 0.575 5.045 4.470 0.000 0.000 0.286 28 S C -2.033 172.224 174.600 -0.571 0.000 1.098 28 S CA -0.763 57.241 58.200 -0.327 0.000 0.930 28 S CB 0.711 63.813 63.200 -0.164 0.000 1.070 28 S HN 0.357 nan 8.310 nan 0.000 0.480 29 W N 2.332 123.596 121.300 -0.059 0.000 2.950 29 W HA 0.497 5.157 4.660 0.000 0.000 0.340 29 W C -2.416 174.055 176.519 -0.080 0.000 1.139 29 W CA -1.918 55.368 57.345 -0.099 0.000 1.188 29 W CB 0.843 30.251 29.460 -0.087 0.000 1.426 29 W HN 0.496 nan 8.180 nan 0.000 0.531 30 P HA 0.095 nan 4.420 nan 0.000 0.271 30 P C -0.235 177.104 177.300 0.065 0.000 1.244 30 P CA -0.281 62.876 63.100 0.095 0.000 0.793 30 P CB 0.523 32.267 31.700 0.073 0.000 0.984 31 S N -0.452 115.267 115.700 0.032 0.000 2.617 31 S HA 0.223 4.693 4.470 0.000 0.000 0.269 31 S C -0.303 174.292 174.600 -0.008 0.000 1.292 31 S CA -0.763 57.445 58.200 0.012 0.000 1.010 31 S CB 0.281 63.486 63.200 0.008 0.000 0.944 31 S HN 0.256 nan 8.310 nan 0.000 0.536 32 D N 2.469 122.858 120.400 -0.019 0.000 2.374 32 D HA 0.306 4.946 4.640 0.000 0.000 0.240 32 D C -0.188 176.092 176.300 -0.032 0.000 1.229 32 D CA -0.077 53.902 54.000 -0.035 0.000 0.895 32 D CB 0.861 41.637 40.800 -0.040 0.000 1.046 32 D HN 0.494 nan 8.370 nan 0.000 0.498 33 D N 1.065 121.442 120.400 -0.038 0.000 2.970 33 D HA 0.135 4.775 4.640 0.000 0.000 0.236 33 D C 1.566 177.838 176.300 -0.046 0.000 1.415 33 D CA -0.053 53.926 54.000 -0.035 0.000 1.279 33 D CB -0.562 40.222 40.800 -0.027 0.000 0.932 33 D HN 0.334 nan 8.370 nan 0.000 0.216 34 G N 0.431 109.199 108.800 -0.054 0.000 2.522 34 G HA2 0.034 3.994 3.960 0.000 0.000 0.223 34 G HA3 0.034 3.994 3.960 0.000 0.000 0.223 34 G C -0.026 174.820 174.900 -0.090 0.000 1.565 34 G CA -0.170 44.891 45.100 -0.065 0.000 1.053 34 G HN 0.157 nan 8.290 nan 0.000 0.547 35 Q N 0.803 120.537 119.800 -0.110 0.000 2.332 35 Q HA 0.189 4.529 4.340 0.000 0.000 0.263 35 Q C -2.181 173.687 176.000 -0.221 0.000 0.979 35 Q CA -1.247 54.463 55.803 -0.154 0.000 0.885 35 Q CB 0.619 29.266 28.738 -0.152 0.000 1.218 35 Q HN 0.165 nan 8.270 nan 0.000 0.405 36 P HA 0.024 nan 4.420 nan 0.000 0.264 36 P C -0.587 176.382 177.300 -0.552 0.000 1.183 36 P CA 0.372 63.239 63.100 -0.389 0.000 0.763 36 P CB 0.566 32.012 31.700 -0.423 0.000 0.807 37 G N 0.862 109.512 108.800 -0.250 0.000 2.601 37 G HA2 0.405 4.365 3.960 0.000 0.000 0.291 37 G HA3 0.405 4.365 3.960 0.000 0.000 0.291 37 G C -1.407 173.448 174.900 -0.075 0.000 1.456 37 G CA -0.611 44.429 45.100 -0.100 0.000 0.804 37 G HN 0.296 nan 8.290 nan 0.000 0.499 38 V N 0.805 120.673 119.914 -0.077 0.000 2.470 38 V HA 0.157 4.277 4.120 0.000 0.000 0.276 38 V C 0.747 176.758 176.094 -0.137 0.000 1.040 38 V CA 0.178 62.398 62.300 -0.132 0.000 1.008 38 V CB 1.138 32.861 31.823 -0.166 0.000 0.990 38 V HN 0.730 nan 8.190 nan 0.000 0.477 39 Q N 3.672 123.381 119.800 -0.151 0.000 2.938 39 Q HA 0.477 4.817 4.340 0.000 0.000 0.343 39 Q C 0.663 176.731 176.000 0.113 0.000 1.185 39 Q CA 0.122 55.881 55.803 -0.074 0.000 0.939 39 Q CB 0.495 29.186 28.738 -0.080 0.000 1.480 39 Q HN 1.019 nan 8.270 nan 0.000 0.442 40 G N 0.058 108.945 108.800 0.145 0.000 2.352 40 G HA2 0.232 4.192 3.960 0.000 0.000 0.305 40 G HA3 0.232 4.192 3.960 0.000 0.000 0.305 40 G C -2.083 173.152 174.900 0.559 0.000 1.537 40 G CA -0.858 44.502 45.100 0.433 0.000 0.959 40 G HN 0.138 nan 8.290 nan 0.000 0.668 41 F N 0.240 120.513 119.950 0.538 0.000 2.824 41 F HA 0.933 5.460 4.527 0.000 0.000 0.330 41 F C -0.274 175.817 175.800 0.485 0.000 1.175 41 F CA 0.086 58.342 58.000 0.425 0.000 0.974 41 F CB 1.943 41.156 39.000 0.355 0.000 1.430 41 F HN 1.439 nan 8.300 nan 0.000 0.507 42 A N 0.361 123.131 122.820 -0.084 0.000 2.612 42 A HA 0.824 5.144 4.320 0.000 0.000 0.293 42 A C -1.197 176.363 177.584 -0.039 0.000 1.075 42 A CA -0.038 52.047 52.037 0.081 0.000 0.680 42 A CB 1.289 20.229 19.000 -0.100 0.000 1.279 42 A HN 1.498 nan 8.150 nan 0.000 0.411 43 G N -1.064 107.773 108.800 0.061 0.000 2.782 43 G HA2 0.619 4.579 3.960 0.000 0.000 0.304 43 G HA3 0.619 4.579 3.960 0.000 0.000 0.304 43 G C -2.109 172.622 174.900 -0.280 0.000 1.315 43 G CA -0.448 44.670 45.100 0.030 0.000 0.791 43 G HN 0.668 nan 8.290 nan 0.000 0.519 44 Y N 0.348 120.724 120.300 0.127 0.000 2.346 44 Y HA 0.462 5.012 4.550 0.000 0.000 0.332 44 Y C 0.474 176.376 175.900 0.004 0.000 0.985 44 Y CA -0.781 57.371 58.100 0.086 0.000 1.112 44 Y CB 2.300 40.847 38.460 0.146 0.000 1.170 44 Y HN 0.490 nan 8.280 nan 0.000 0.447 45 K N 1.953 122.371 120.400 0.030 0.000 2.484 45 K HA 0.303 4.623 4.320 0.000 0.000 0.280 45 K C 0.356 176.657 176.600 -0.498 0.000 1.013 45 K CA 0.699 56.888 56.287 -0.163 0.000 1.029 45 K CB 0.670 33.082 32.500 -0.146 0.000 0.902 45 K HN 0.910 nan 8.250 nan 0.000 0.481 46 A N 3.716 126.092 122.820 -0.740 0.000 1.970 46 A HA 0.425 4.745 4.320 0.000 0.000 0.204 46 A C 0.763 177.584 177.584 -1.272 0.000 1.325 46 A CA 1.010 52.183 52.037 -1.441 0.000 0.767 46 A CB 0.092 18.451 19.000 -1.069 0.000 0.949 46 A HN 0.915 nan 8.150 nan 0.000 0.481 47 G N -1.840 106.347 108.800 -1.023 0.000 2.345 47 G HA2 0.415 4.375 3.960 0.000 0.000 0.285 47 G HA3 0.415 4.375 3.960 0.000 0.000 0.285 47 G C -1.227 173.364 174.900 -0.514 0.000 1.297 47 G CA -0.544 44.073 45.100 -0.804 0.000 0.875 47 G HN 0.222 nan 8.290 nan 0.000 0.506 48 M N 0.744 120.237 119.600 -0.178 0.000 2.535 48 M HA 0.716 5.196 4.480 0.000 0.000 0.314 48 M C -0.250 176.157 176.300 0.177 0.000 1.153 48 M CA -0.662 54.638 55.300 0.000 0.000 0.924 48 M CB 2.623 35.228 32.600 0.009 0.000 1.710 48 M HN 0.919 nan 8.290 nan 0.000 0.451 49 T N -2.122 112.524 114.554 0.153 0.000 2.802 49 T HA 0.519 4.869 4.350 0.000 0.000 0.311 49 T C -1.109 173.679 174.700 0.147 0.000 1.405 49 T CA -1.118 61.077 62.100 0.159 0.000 1.016 49 T CB 1.383 70.302 68.868 0.085 0.000 1.352 49 T HN 0.764 nan 8.240 nan 0.000 0.498 50 H N -0.412 118.672 119.070 0.022 0.000 2.502 50 H HA 0.854 5.410 4.556 0.000 0.000 0.338 50 H C -1.141 174.183 175.328 -0.008 0.000 1.155 50 H CA -1.247 54.813 56.048 0.020 0.000 1.237 50 H CB 1.479 31.265 29.762 0.040 0.000 1.534 50 H HN 0.587 nan 8.280 nan 0.000 0.523 51 V N 2.390 122.351 119.914 0.079 0.000 2.735 51 V HA 0.366 4.486 4.120 0.000 0.000 0.310 51 V C -0.868 175.282 176.094 0.094 0.000 1.061 51 V CA -0.763 61.542 62.300 0.007 0.000 0.913 51 V CB 2.004 33.830 31.823 0.005 0.000 1.005 51 V HN 0.664 nan 8.190 nan 0.000 0.428 52 V N 7.198 127.176 119.914 0.106 0.000 2.439 52 V HA 0.557 4.677 4.120 0.000 0.000 0.282 52 V C -0.205 175.945 176.094 0.093 0.000 1.039 52 V CA -0.360 62.022 62.300 0.136 0.000 0.913 52 V CB 1.223 33.160 31.823 0.190 0.000 0.983 52 V HN 0.694 nan 8.190 nan 0.000 0.460 53 L N 4.418 125.688 121.223 0.078 0.000 2.283 53 L HA 0.673 5.013 4.340 0.000 0.000 0.259 53 L C -0.404 176.496 176.870 0.050 0.000 1.027 53 L CA -0.462 54.413 54.840 0.058 0.000 0.828 53 L CB 2.405 44.494 42.059 0.050 0.000 1.380 53 L HN 0.379 nan 8.230 nan 0.000 0.425 54 V N 1.909 121.846 119.914 0.039 0.000 2.398 54 V HA 0.350 4.470 4.120 0.000 0.000 0.286 54 V C 0.043 176.154 176.094 0.030 0.000 1.026 54 V CA -0.948 61.371 62.300 0.033 0.000 0.868 54 V CB 1.408 33.248 31.823 0.028 0.000 0.982 54 V HN 0.687 nan 8.190 nan 0.000 0.443 55 N N 3.579 122.297 118.700 0.030 0.000 2.417 55 N HA -0.022 4.718 4.740 0.000 0.000 0.272 55 N C 0.491 176.016 175.510 0.026 0.000 1.304 55 N CA 0.405 53.473 53.050 0.030 0.000 0.906 55 N CB 1.083 39.588 38.487 0.030 0.000 1.135 55 N HN 0.654 nan 8.380 nan 0.000 0.483 56 D N 1.641 122.057 120.400 0.026 0.000 2.213 56 D HA -0.072 4.568 4.640 0.000 0.000 0.205 56 D C 0.177 176.493 176.300 0.027 0.000 0.961 56 D CA 0.609 54.622 54.000 0.021 0.000 0.853 56 D CB 0.125 40.933 40.800 0.014 0.000 0.967 56 D HN 0.643 nan 8.370 nan 0.000 0.496 57 E N 1.975 122.197 120.200 0.036 0.000 2.491 57 E HA -0.051 4.299 4.350 0.000 0.000 0.250 57 E C -1.440 175.178 176.600 0.031 0.000 1.061 57 E CA -1.050 55.374 56.400 0.041 0.000 0.942 57 E CB 0.956 30.685 29.700 0.049 0.000 0.957 57 E HN 0.075 nan 8.360 nan 0.000 0.480 58 P HA -0.155 nan 4.420 nan 0.000 0.220 58 P C 0.193 177.506 177.300 0.021 0.000 1.148 58 P CA 1.072 64.185 63.100 0.023 0.000 0.803 58 P CB 0.312 32.025 31.700 0.021 0.000 0.782 59 N N -0.456 118.258 118.700 0.024 0.000 2.398 59 N HA -0.003 4.737 4.740 0.000 0.000 0.188 59 N C 0.691 176.214 175.510 0.020 0.000 1.122 59 N CA 0.293 53.356 53.050 0.021 0.000 0.866 59 N CB 0.106 38.606 38.487 0.022 0.000 0.970 59 N HN 0.105 nan 8.380 nan 0.000 0.462 60 S N 1.487 117.201 115.700 0.023 0.000 2.513 60 S HA 0.279 4.749 4.470 0.000 0.000 0.276 60 S C -1.692 172.919 174.600 0.019 0.000 1.254 60 S CA -1.385 56.828 58.200 0.022 0.000 1.053 60 S CB 1.498 64.714 63.200 0.026 0.000 0.958 60 S HN -0.093 nan 8.310 nan 0.000 0.491 61 P HA 0.094 nan 4.420 nan 0.000 0.230 61 P C 0.517 177.826 177.300 0.015 0.000 1.158 61 P CA 0.675 63.783 63.100 0.015 0.000 0.769 61 P CB 0.142 31.849 31.700 0.013 0.000 0.807 62 R N -0.155 120.355 120.500 0.018 0.000 2.426 62 R HA 0.092 4.432 4.340 0.000 0.000 0.263 62 R C 0.424 176.736 176.300 0.020 0.000 0.961 62 R CA -0.158 55.954 56.100 0.019 0.000 1.086 62 R CB -0.123 30.189 30.300 0.021 0.000 1.186 62 R HN 0.312 nan 8.270 nan 0.000 0.537 63 E N 0.698 120.910 120.200 0.019 0.000 2.463 63 E HA -0.057 4.293 4.350 0.000 0.000 0.248 63 E C 0.572 177.183 176.600 0.018 0.000 1.106 63 E CA 0.795 57.206 56.400 0.020 0.000 0.946 63 E CB 0.130 29.841 29.700 0.018 0.000 0.971 63 E HN 0.511 nan 8.360 nan 0.000 0.478 64 G N 3.829 112.640 108.800 0.019 0.000 2.218 64 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 64 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 64 G C 0.316 175.228 174.900 0.020 0.000 0.994 64 G CA 0.033 45.144 45.100 0.018 0.000 0.637 64 G HN 0.505 nan 8.290 nan 0.000 0.505 65 M N 1.056 120.669 119.600 0.022 0.000 2.227 65 M HA 0.386 4.866 4.480 0.000 0.000 0.316 65 M C 0.404 176.722 176.300 0.029 0.000 1.144 65 M CA -0.419 54.894 55.300 0.023 0.000 1.121 65 M CB 0.466 33.078 32.600 0.021 0.000 1.440 65 M HN 0.018 nan 8.290 nan 0.000 0.473 66 E N 2.141 122.359 120.200 0.030 0.000 2.384 66 E HA 0.103 4.453 4.350 0.000 0.000 0.266 66 E C -0.957 175.669 176.600 0.043 0.000 1.012 66 E CA 0.409 56.833 56.400 0.039 0.000 0.901 66 E CB 0.778 30.500 29.700 0.037 0.000 0.967 66 E HN 0.454 nan 8.360 nan 0.000 0.435 67 E N 1.252 121.485 120.200 0.054 0.000 2.311 67 E HA 0.195 4.545 4.350 0.000 0.000 0.281 67 E C -1.435 175.210 176.600 0.074 0.000 0.905 67 E CA -0.384 56.050 56.400 0.056 0.000 0.778 67 E CB 1.416 31.145 29.700 0.048 0.000 1.240 67 E HN 0.221 nan 8.360 nan 0.000 0.410 68 T N 2.261 116.862 114.554 0.078 0.000 2.817 68 T HA 0.388 4.738 4.350 0.000 0.000 0.293 68 T C -0.556 174.196 174.700 0.085 0.000 0.964 68 T CA -0.396 61.768 62.100 0.107 0.000 1.085 68 T CB 1.033 69.964 68.868 0.106 0.000 0.921 68 T HN 0.143 nan 8.240 nan 0.000 0.502 69 V N 6.434 126.410 119.914 0.103 0.000 2.531 69 V HA 0.381 4.501 4.120 0.000 0.000 0.301 69 V C -2.390 173.764 176.094 0.100 0.000 1.034 69 V CA -2.259 60.090 62.300 0.083 0.000 0.865 69 V CB 2.137 34.002 31.823 0.071 0.000 0.995 69 V HN 0.678 nan 8.190 nan 0.000 0.424 70 P HA 0.332 nan 4.420 nan 0.000 0.276 70 P C -1.077 176.263 177.300 0.067 0.000 1.235 70 P CA 0.019 63.167 63.100 0.079 0.000 0.772 70 P CB 1.206 32.932 31.700 0.043 0.000 0.871 71 V N 3.623 123.580 119.914 0.070 0.000 2.841 71 V HA 0.415 4.535 4.120 0.000 0.000 0.310 71 V C -0.603 175.507 176.094 0.026 0.000 1.090 71 V CA -0.327 62.002 62.300 0.049 0.000 0.930 71 V CB 2.650 34.505 31.823 0.054 0.000 1.014 71 V HN 0.441 nan 8.190 nan 0.000 0.425 72 T N 4.871 119.428 114.554 0.005 0.000 2.795 72 T HA 0.527 4.877 4.350 0.000 0.000 0.282 72 T C -0.410 174.262 174.700 -0.046 0.000 0.980 72 T CA -0.285 61.786 62.100 -0.048 0.000 1.012 72 T CB 1.404 70.235 68.868 -0.061 0.000 0.936 72 T HN 0.444 nan 8.240 nan 0.000 0.457 73 V N 5.123 124.954 119.914 -0.139 0.000 2.432 73 V HA 0.453 4.573 4.120 0.000 0.000 0.275 73 V C 0.038 176.045 176.094 -0.146 0.000 1.043 73 V CA -0.525 61.704 62.300 -0.118 0.000 0.925 73 V CB 0.658 32.369 31.823 -0.186 0.000 0.985 73 V HN 0.773 nan 8.190 nan 0.000 0.466 74 I N 3.826 124.411 120.570 0.025 0.000 2.466 74 I HA 0.360 4.530 4.170 0.000 0.000 0.289 74 I C 0.066 176.286 176.117 0.172 0.000 1.026 74 I CA -0.473 60.871 61.300 0.073 0.000 1.078 74 I CB 2.112 40.237 38.000 0.208 0.000 1.249 74 I HN 0.591 nan 8.210 nan 0.000 0.429 75 E N 4.759 125.070 120.200 0.186 0.000 2.180 75 E HA 0.166 4.516 4.350 0.000 0.000 0.283 75 E C -0.270 176.504 176.600 0.290 0.000 1.061 75 E CA -0.103 56.459 56.400 0.270 0.000 0.861 75 E CB 0.844 30.731 29.700 0.312 0.000 1.056 75 E HN 0.542 nan 8.360 nan 0.000 0.407 76 T N 1.172 115.884 114.554 0.264 0.000 3.332 76 T HA 0.371 4.721 4.350 0.000 0.000 0.385 76 T C -2.593 172.303 174.700 0.327 0.000 1.695 76 T CA -2.257 60.027 62.100 0.307 0.000 1.397 76 T CB 0.589 69.631 68.868 0.290 0.000 1.100 76 T HN 0.074 nan 8.240 nan 0.000 0.669 77 P HA 0.363 nan 4.420 nan 0.000 0.274 77 P C -2.550 174.888 177.300 0.231 0.000 1.237 77 P CA -1.521 61.698 63.100 0.199 0.000 0.793 77 P CB -0.201 31.588 31.700 0.149 0.000 0.977 78 P HA 0.070 nan 4.420 nan 0.000 0.264 78 P C -0.299 176.963 177.300 -0.064 0.000 1.183 78 P CA 0.925 64.108 63.100 0.139 0.000 0.763 78 P CB 0.222 31.943 31.700 0.035 0.000 0.807 79 M N 2.932 122.374 119.600 -0.264 0.000 2.573 79 M HA 0.413 4.893 4.480 0.000 0.000 0.309 79 M C 0.499 176.495 176.300 -0.507 0.000 1.202 79 M CA -0.613 54.395 55.300 -0.488 0.000 0.975 79 M CB 1.318 33.539 32.600 -0.632 0.000 1.600 79 M HN 0.091 nan 8.290 nan 0.000 0.479 80 R N 1.029 121.268 120.500 -0.435 0.000 2.360 80 R HA 0.521 4.861 4.340 0.000 0.000 0.318 80 R C -1.077 175.173 176.300 -0.083 0.000 0.950 80 R CA -0.537 55.410 56.100 -0.256 0.000 0.837 80 R CB 1.344 31.432 30.300 -0.353 0.000 1.165 80 R HN 0.784 nan 8.270 nan 0.000 0.458 81 A N 3.509 126.405 122.820 0.126 0.000 2.650 81 A HA 0.270 4.590 4.320 0.000 0.000 0.320 81 A C 1.136 178.704 177.584 -0.025 0.000 1.466 81 A CA -0.546 51.517 52.037 0.044 0.000 1.099 81 A CB -0.005 18.971 19.000 -0.041 0.000 1.136 81 A HN 0.516 nan 8.150 nan 0.000 0.532 82 V N 0.600 120.509 119.914 -0.008 0.000 3.217 82 V HA 0.246 4.366 4.120 0.000 0.000 0.264 82 V C 1.173 177.091 176.094 -0.294 0.000 1.135 82 V CA 1.435 63.740 62.300 0.009 0.000 1.142 82 V CB -1.711 30.299 31.823 0.310 0.000 0.754 82 V HN 1.032 nan 8.190 nan 0.000 0.484 83 A N -0.203 122.333 122.820 -0.473 0.000 2.610 83 A HA 0.715 5.035 4.320 0.000 0.000 0.291 83 A C -1.698 175.640 177.584 -0.410 0.000 1.086 83 A CA -0.393 51.227 52.037 -0.694 0.000 0.677 83 A CB 1.832 19.843 19.000 -1.648 0.000 1.278 83 A HN 0.033 nan 8.150 nan 0.000 0.414 84 L N 1.556 122.583 121.223 -0.326 0.000 2.342 84 L HA 0.596 4.936 4.340 0.000 0.000 0.276 84 L C -0.194 176.587 176.870 -0.149 0.000 0.997 84 L CA -0.321 54.408 54.840 -0.184 0.000 0.838 84 L CB 1.036 43.026 42.059 -0.115 0.000 1.224 84 L HN 0.970 nan 8.230 nan 0.000 0.416 85 R N 3.904 124.333 120.500 -0.119 0.000 2.486 85 R HA 0.781 5.121 4.340 0.000 0.000 0.286 85 R C -0.944 175.333 176.300 -0.039 0.000 0.999 85 R CA -0.253 55.789 56.100 -0.096 0.000 0.993 85 R CB 1.605 31.845 30.300 -0.100 0.000 1.084 85 R HN 0.776 nan 8.270 nan 0.000 0.487 86 A N 3.624 126.399 122.820 -0.075 0.000 2.371 86 A HA 0.530 4.850 4.320 0.000 0.000 0.311 86 A C -1.776 175.768 177.584 -0.067 0.000 1.068 86 A CA -0.564 51.475 52.037 0.003 0.000 0.744 86 A CB 0.917 19.924 19.000 0.013 0.000 1.239 86 A HN 0.696 nan 8.150 nan 0.000 0.435 87 Y N 0.592 120.889 120.300 -0.005 0.000 2.446 87 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 87 Y C 0.597 176.497 175.900 0.000 0.000 1.055 87 Y CA -0.411 57.693 58.100 0.007 0.000 1.101 87 Y CB 1.865 40.330 38.460 0.008 0.000 1.221 87 Y HN 0.807 nan 8.280 nan 0.000 0.460 88 E N 0.443 120.743 120.200 0.166 0.000 2.227 88 E HA 0.392 4.742 4.350 0.000 0.000 0.268 88 E C -1.614 175.042 176.600 0.093 0.000 0.907 88 E CA -1.115 55.342 56.400 0.095 0.000 0.786 88 E CB 1.553 31.290 29.700 0.061 0.000 1.191 88 E HN 0.338 nan 8.360 nan 0.000 0.411 89 D N 2.817 123.247 120.400 0.050 0.000 2.336 89 D HA 0.136 4.776 4.640 0.000 0.000 0.249 89 D C -0.329 175.981 176.300 0.017 0.000 1.213 89 D CA 0.145 54.163 54.000 0.030 0.000 0.870 89 D CB 1.221 42.024 40.800 0.004 0.000 1.076 89 D HN 0.566 nan 8.370 nan 0.000 0.483 90 T N -0.780 113.787 114.554 0.021 0.000 2.942 90 T HA 0.499 4.849 4.350 0.000 0.000 0.289 90 T C -2.092 172.542 174.700 -0.109 0.000 1.044 90 T CA -2.009 60.082 62.100 -0.015 0.000 1.023 90 T CB 2.051 70.960 68.868 0.067 0.000 1.123 90 T HN -0.150 nan 8.240 nan 0.000 0.512 91 P HA 0.137 nan 4.420 nan 0.000 0.239 91 P C -0.461 176.503 177.300 -0.561 0.000 1.184 91 P CA 0.650 63.477 63.100 -0.456 0.000 0.760 91 P CB -0.298 31.026 31.700 -0.627 0.000 0.884 92 Y N -1.477 118.841 120.300 0.029 0.000 2.713 92 Y HA 0.460 5.010 4.550 0.000 0.000 0.269 92 Y C 1.542 177.465 175.900 0.039 0.000 1.106 92 Y CA -0.329 57.790 58.100 0.031 0.000 1.174 92 Y CB 0.269 38.749 38.460 0.033 0.000 1.186 92 Y HN -0.043 nan 8.280 nan 0.000 0.555 93 G N 0.711 109.573 108.800 0.103 0.000 2.508 93 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 93 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 93 G C -0.771 174.189 174.900 0.100 0.000 1.287 93 G CA -0.915 44.239 45.100 0.090 0.000 0.916 93 G HN 0.201 nan 8.290 nan 0.000 0.574 94 Q N 0.341 120.211 119.800 0.117 0.000 2.241 94 Q HA 0.674 5.014 4.340 0.000 0.000 0.254 94 Q C 0.132 176.296 176.000 0.274 0.000 0.917 94 Q CA -0.350 55.557 55.803 0.174 0.000 0.919 94 Q CB 1.611 30.412 28.738 0.105 0.000 1.237 94 Q HN 0.493 nan 8.270 nan 0.000 0.434 95 R N 2.288 122.960 120.500 0.287 0.000 2.628 95 R HA 0.438 4.778 4.340 0.000 0.000 0.288 95 R C -2.674 173.664 176.300 0.063 0.000 0.980 95 R CA -2.150 54.070 56.100 0.199 0.000 0.891 95 R CB 1.865 32.243 30.300 0.130 0.000 1.188 95 R HN 0.372 nan 8.270 nan 0.000 0.450 96 P HA 0.043 nan 4.420 nan 0.000 0.271 96 P C -0.074 177.127 177.300 -0.165 0.000 1.216 96 P CA 0.082 62.926 63.100 -0.426 0.000 0.771 96 P CB 0.848 32.317 31.700 -0.384 0.000 0.864 97 L N 1.955 123.091 121.223 -0.145 0.000 2.228 97 L HA 0.175 4.515 4.340 0.000 0.000 0.196 97 L C 0.583 177.443 176.870 -0.018 0.000 1.162 97 L CA 1.360 56.174 54.840 -0.043 0.000 0.801 97 L CB 0.066 42.117 42.059 -0.013 0.000 0.983 97 L HN 0.408 nan 8.230 nan 0.000 0.471 98 T N -1.759 112.789 114.554 -0.010 0.000 2.812 98 T HA 0.448 4.798 4.350 0.000 0.000 0.294 98 T C -1.405 173.326 174.700 0.051 0.000 1.159 98 T CA -0.729 61.400 62.100 0.048 0.000 1.008 98 T CB 2.368 71.281 68.868 0.075 0.000 1.289 98 T HN 0.002 nan 8.240 nan 0.000 0.514 99 E N 0.223 120.509 120.200 0.144 0.000 2.293 99 E HA 0.602 4.952 4.350 0.000 0.000 0.270 99 E C -1.500 175.253 176.600 0.254 0.000 0.879 99 E CA -0.814 55.660 56.400 0.123 0.000 0.756 99 E CB 2.522 32.337 29.700 0.193 0.000 1.208 99 E HN 0.288 nan 8.360 nan 0.000 0.428 100 V N 3.256 123.224 119.914 0.091 0.000 2.328 100 V HA 0.323 4.443 4.120 0.000 0.000 0.278 100 V C -0.687 175.438 176.094 0.052 0.000 1.021 100 V CA -0.611 61.816 62.300 0.213 0.000 0.838 100 V CB 0.040 31.913 31.823 0.084 0.000 0.999 100 V HN 0.641 nan 8.190 nan 0.000 0.447 101 W N 2.783 124.180 121.300 0.161 0.000 2.240 101 W HA 0.713 5.373 4.660 0.000 0.000 0.576 101 W C 0.878 177.450 176.519 0.089 0.000 1.811 101 W CA -0.059 57.328 57.345 0.069 0.000 1.962 101 W CB 0.511 29.930 29.460 -0.068 0.000 2.620 101 W HN 0.560 nan 8.180 nan 0.000 0.753 102 T N -2.851 111.906 114.554 0.339 0.000 2.626 102 T HA 0.330 4.680 4.350 0.000 0.000 0.279 102 T C -0.450 174.144 174.700 -0.176 0.000 0.983 102 T CA -0.608 61.497 62.100 0.009 0.000 1.059 102 T CB 1.689 70.459 68.868 -0.165 0.000 1.396 102 T HN 0.220 nan 8.240 nan 0.000 0.519 103 D N -0.168 120.040 120.400 -0.321 0.000 2.531 103 D HA 0.148 4.788 4.640 0.000 0.000 0.263 103 D C 0.033 176.042 176.300 -0.484 0.000 1.057 103 D CA 0.269 54.116 54.000 -0.255 0.000 0.909 103 D CB 0.373 41.140 40.800 -0.055 0.000 1.236 103 D HN 0.574 nan 8.370 nan 0.000 0.494 104 E N 0.473 120.401 120.200 -0.454 0.000 2.180 104 E HA 0.295 4.645 4.350 0.000 0.000 0.283 104 E C -0.785 175.552 176.600 -0.437 0.000 1.061 104 E CA 0.059 56.286 56.400 -0.287 0.000 0.861 104 E CB 0.569 30.197 29.700 -0.121 0.000 1.056 104 E HN -0.015 nan 8.360 nan 0.000 0.407 105 F N 0.931 120.960 119.950 0.132 0.000 2.546 105 F HA 0.194 4.721 4.527 0.000 0.000 0.320 105 F C 0.521 176.422 175.800 0.169 0.000 1.076 105 F CA -1.074 57.026 58.000 0.167 0.000 0.928 105 F CB 1.354 40.425 39.000 0.118 0.000 1.189 105 F HN 0.440 nan 8.300 nan 0.000 0.465 106 H N 1.473 120.746 119.070 0.338 0.000 2.764 106 H HA 0.018 4.574 4.556 0.000 0.000 0.341 106 H C 1.218 176.639 175.328 0.155 0.000 1.072 106 H CA 0.614 56.798 56.048 0.227 0.000 1.444 106 H CB 1.618 31.555 29.762 0.291 0.000 1.458 106 H HN 0.882 nan 8.280 nan 0.000 0.572 107 S N 3.224 118.662 115.700 -0.436 0.000 2.409 107 S HA -0.253 4.217 4.470 0.000 0.000 0.237 107 S C 0.885 175.343 174.600 -0.238 0.000 1.060 107 S CA 1.913 59.928 58.200 -0.308 0.000 1.052 107 S CB -0.099 62.921 63.200 -0.301 0.000 0.871 107 S HN 0.808 nan 8.310 nan 0.000 0.465 108 E N -0.127 119.887 120.200 -0.309 0.000 2.815 108 E HA 0.361 4.711 4.350 0.000 0.000 0.211 108 E C 0.486 177.099 176.600 0.022 0.000 1.004 108 E CA -0.217 56.138 56.400 -0.075 0.000 1.173 108 E CB 0.687 30.372 29.700 -0.024 0.000 1.163 108 E HN 0.369 nan 8.360 nan 0.000 0.449 109 L N 1.159 122.385 121.223 0.004 0.000 2.418 109 L HA -0.012 4.328 4.340 0.000 0.000 0.218 109 L C 1.408 178.231 176.870 -0.078 0.000 1.125 109 L CA 1.334 56.137 54.840 -0.062 0.000 0.835 109 L CB 0.197 42.215 42.059 -0.067 0.000 0.953 109 L HN 0.133 nan 8.230 nan 0.000 0.454 110 D N -1.245 119.107 120.400 -0.080 0.000 2.378 110 D HA -0.185 4.455 4.640 0.000 0.000 0.227 110 D C 1.770 178.033 176.300 -0.061 0.000 1.012 110 D CA 0.671 54.616 54.000 -0.092 0.000 0.905 110 D CB -0.390 40.351 40.800 -0.099 0.000 0.895 110 D HN 0.361 nan 8.370 nan 0.000 0.532 111 R N -0.507 119.969 120.500 -0.040 0.000 2.275 111 R HA 0.099 4.439 4.340 0.000 0.000 0.199 111 R C 1.044 177.336 176.300 -0.014 0.000 0.989 111 R CA 1.055 57.142 56.100 -0.021 0.000 1.016 111 R CB 0.231 30.528 30.300 -0.005 0.000 0.918 111 R HN 0.227 nan 8.270 nan 0.000 0.473 112 T N -0.370 114.172 114.554 -0.021 0.000 3.174 112 T HA 0.233 4.583 4.350 0.000 0.000 0.252 112 T C 0.631 175.321 174.700 -0.017 0.000 0.984 112 T CA -0.025 62.072 62.100 -0.006 0.000 1.113 112 T CB 0.366 69.240 68.868 0.011 0.000 1.088 112 T HN -0.084 nan 8.240 nan 0.000 0.442 113 L N 1.639 122.838 121.223 -0.040 0.000 2.400 113 L HA 0.456 4.796 4.340 0.000 0.000 0.264 113 L C -0.532 176.266 176.870 -0.119 0.000 1.061 113 L CA -0.753 54.048 54.840 -0.066 0.000 0.799 113 L CB 0.921 42.944 42.059 -0.060 0.000 1.240 113 L HN 0.058 nan 8.230 nan 0.000 0.461 114 D N 1.321 121.630 120.400 -0.152 0.000 2.638 114 D HA 0.176 4.816 4.640 0.000 0.000 0.245 114 D C -0.406 175.722 176.300 -0.286 0.000 1.176 114 D CA -0.196 53.696 54.000 -0.179 0.000 0.996 114 D CB 0.728 41.442 40.800 -0.143 0.000 1.012 114 D HN 0.017 nan 8.370 nan 0.000 0.515 115 V N 2.782 122.486 119.914 -0.350 0.000 2.742 115 V HA -0.116 4.004 4.120 0.000 0.000 0.302 115 V C -1.700 174.052 176.094 -0.569 0.000 1.133 115 V CA -0.462 61.489 62.300 -0.581 0.000 1.284 115 V CB -0.454 30.980 31.823 -0.648 0.000 0.850 115 V HN 0.290 nan 8.190 nan 0.000 0.494 116 P HA 0.168 nan 4.420 nan 0.000 0.267 116 P C 0.451 177.636 177.300 -0.190 0.000 1.209 116 P CA 0.063 62.912 63.100 -0.419 0.000 0.763 116 P CB 0.700 32.114 31.700 -0.478 0.000 0.816 117 E N 0.877 121.012 120.200 -0.107 0.000 2.175 117 E HA 0.038 4.388 4.350 0.000 0.000 0.195 117 E C -0.200 176.425 176.600 0.042 0.000 0.934 117 E CA 0.468 56.858 56.400 -0.017 0.000 0.870 117 E CB 0.330 30.006 29.700 -0.040 0.000 0.838 117 E HN 0.512 nan 8.360 nan 0.000 0.474 118 D N 0.340 120.757 120.400 0.029 0.000 2.462 118 D HA 0.243 4.883 4.640 0.000 0.000 0.245 118 D C -1.236 175.134 176.300 0.116 0.000 1.122 118 D CA -0.144 53.892 54.000 0.061 0.000 0.864 118 D CB 1.408 42.225 40.800 0.029 0.000 1.098 118 D HN 0.055 nan 8.370 nan 0.000 0.541 119 H N 0.493 119.579 119.070 0.027 0.000 2.895 119 H HA 0.267 4.823 4.556 0.000 0.000 0.373 119 H C -1.641 173.726 175.328 0.064 0.000 1.174 119 H CA -0.650 55.424 56.048 0.044 0.000 1.144 119 H CB 1.934 31.740 29.762 0.073 0.000 1.793 119 H HN 0.044 nan 8.280 nan 0.000 0.551 120 D N 4.230 124.290 120.400 -0.567 0.000 2.472 120 D HA 0.238 4.878 4.640 0.000 0.000 0.234 120 D C -2.030 173.939 176.300 -0.552 0.000 1.088 120 D CA -2.108 51.661 54.000 -0.384 0.000 0.882 120 D CB 1.656 42.332 40.800 -0.208 0.000 1.037 120 D HN 0.410 nan 8.370 nan 0.000 0.520 121 P HA 0.045 nan 4.420 nan 0.000 0.233 121 P C 0.611 177.893 177.300 -0.029 0.000 1.167 121 P CA 0.473 63.536 63.100 -0.061 0.000 0.770 121 P CB 0.659 32.408 31.700 0.083 0.000 0.837 122 D N -0.342 120.026 120.400 -0.054 0.000 2.201 122 D HA 0.011 4.651 4.640 0.000 0.000 0.209 122 D C 1.887 178.173 176.300 -0.025 0.000 0.961 122 D CA 0.954 54.938 54.000 -0.026 0.000 0.861 122 D CB -0.256 40.531 40.800 -0.022 0.000 0.997 122 D HN 0.076 nan 8.370 nan 0.000 0.486 123 A N 1.254 124.047 122.820 -0.045 0.000 2.066 123 A HA 0.119 4.439 4.320 0.000 0.000 0.218 123 A C 2.230 179.810 177.584 -0.007 0.000 1.157 123 A CA 1.472 53.493 52.037 -0.026 0.000 0.670 123 A CB -0.248 18.731 19.000 -0.034 0.000 0.804 123 A HN 0.219 nan 8.150 nan 0.000 0.453 124 A N -0.292 122.523 122.820 -0.009 0.000 1.874 124 A HA -0.089 4.231 4.320 0.000 0.000 0.214 124 A C 1.989 179.600 177.584 0.045 0.000 1.189 124 A CA 1.489 53.554 52.037 0.046 0.000 0.615 124 A CB -0.457 18.611 19.000 0.113 0.000 0.830 124 A HN 0.584 nan 8.150 nan 0.000 0.443 125 E N -0.345 119.875 120.200 0.034 0.000 2.153 125 E HA -0.223 4.127 4.350 0.000 0.000 0.194 125 E C 1.959 178.574 176.600 0.025 0.000 0.988 125 E CA 1.218 57.635 56.400 0.030 0.000 0.811 125 E CB -0.084 29.628 29.700 0.021 0.000 0.746 125 E HN 0.742 nan 8.360 nan 0.000 0.466 126 E N 0.256 120.466 120.200 0.017 0.000 2.072 126 E HA -0.235 4.115 4.350 0.000 0.000 0.191 126 E C 2.118 178.732 176.600 0.023 0.000 0.985 126 E CA 0.915 57.324 56.400 0.015 0.000 0.801 126 E CB 0.029 29.733 29.700 0.008 0.000 0.750 126 E HN 0.257 nan 8.360 nan 0.000 0.452 127 Q N 0.299 120.115 119.800 0.027 0.000 2.170 127 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 127 Q C 2.074 178.098 176.000 0.041 0.000 0.976 127 Q CA 1.285 57.107 55.803 0.032 0.000 0.858 127 Q CB 0.019 28.777 28.738 0.033 0.000 0.907 127 Q HN 0.362 nan 8.270 nan 0.000 0.433 128 I N -0.208 120.389 120.570 0.045 0.000 2.353 128 I HA -0.232 3.938 4.170 0.000 0.000 0.248 128 I C 2.295 178.462 176.117 0.083 0.000 1.119 128 I CA 0.939 62.273 61.300 0.057 0.000 1.417 128 I CB -0.208 37.823 38.000 0.051 0.000 1.078 128 I HN 0.127 nan 8.210 nan 0.000 0.421 129 R N 0.585 121.125 120.500 0.066 0.000 2.115 129 R HA -0.088 4.252 4.340 0.000 0.000 0.226 129 R C 1.500 177.836 176.300 0.059 0.000 1.100 129 R CA 1.025 57.162 56.100 0.063 0.000 0.980 129 R CB -0.229 30.083 30.300 0.020 0.000 0.875 129 R HN 0.366 nan 8.270 nan 0.000 0.445 130 D N 0.542 120.971 120.400 0.048 0.000 2.277 130 D HA -0.023 4.617 4.640 0.000 0.000 0.208 130 D C 1.534 177.868 176.300 0.057 0.000 0.962 130 D CA 0.830 54.855 54.000 0.041 0.000 0.865 130 D CB 0.246 41.063 40.800 0.029 0.000 0.939 130 D HN 0.220 nan 8.370 nan 0.000 0.510 131 A N 0.076 122.939 122.820 0.072 0.000 2.030 131 A HA -0.133 4.187 4.320 0.000 0.000 0.215 131 A C 1.969 179.615 177.584 0.103 0.000 1.164 131 A CA 0.738 52.817 52.037 0.070 0.000 0.697 131 A CB -0.404 18.629 19.000 0.055 0.000 0.827 131 A HN 0.165 nan 8.150 nan 0.000 0.457 132 H N 0.419 119.497 119.070 0.012 0.000 2.428 132 H HA 0.043 4.599 4.556 0.000 0.000 0.296 132 H C 1.702 177.034 175.328 0.006 0.000 1.062 132 H CA 1.649 57.703 56.048 0.010 0.000 1.350 132 H CB -0.046 29.721 29.762 0.007 0.000 1.403 132 H HN 0.616 nan 8.280 nan 0.000 0.533 133 E N -0.121 120.177 120.200 0.164 0.000 2.110 133 E HA -0.085 4.265 4.350 0.000 0.000 0.193 133 E C 2.144 178.790 176.600 0.077 0.000 0.988 133 E CA 0.858 57.303 56.400 0.076 0.000 0.804 133 E CB 0.017 29.734 29.700 0.029 0.000 0.745 133 E HN 0.492 nan 8.360 nan 0.000 0.458 134 A N 0.116 122.980 122.820 0.073 0.000 2.119 134 A HA 0.146 4.466 4.320 0.000 0.000 0.216 134 A C 1.766 179.378 177.584 0.047 0.000 1.152 134 A CA 0.966 53.033 52.037 0.049 0.000 0.708 134 A CB -0.314 18.710 19.000 0.039 0.000 0.805 134 A HN 0.347 nan 8.150 nan 0.000 0.460 135 G N -0.752 108.087 108.800 0.066 0.000 2.160 135 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 135 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 135 G C 0.211 175.112 174.900 0.001 0.000 1.022 135 G CA 0.527 45.649 45.100 0.036 0.000 0.741 135 G HN 0.445 nan 8.290 nan 0.000 0.508 136 D N -0.871 119.531 120.400 0.005 0.000 2.389 136 D HA 0.118 4.758 4.640 0.000 0.000 0.206 136 D C 1.356 177.650 176.300 -0.010 0.000 1.055 136 D CA -0.227 53.773 54.000 0.001 0.000 0.856 136 D CB 0.412 41.222 40.800 0.017 0.000 0.957 136 D HN 0.444 nan 8.370 nan 0.000 0.509 137 L N 1.621 122.818 121.223 -0.043 0.000 2.477 137 L HA 0.268 4.608 4.340 0.000 0.000 0.272 137 L C 1.217 178.047 176.870 -0.067 0.000 1.157 137 L CA 0.190 54.994 54.840 -0.059 0.000 0.889 137 L CB 0.869 42.847 42.059 -0.135 0.000 1.158 137 L HN -0.057 nan 8.230 nan 0.000 0.473 138 G N 3.949 112.751 108.800 0.002 0.000 2.586 138 G HA2 0.050 4.010 3.960 0.000 0.000 0.199 138 G HA3 0.050 4.010 3.960 0.000 0.000 0.199 138 G C -0.233 174.647 174.900 -0.033 0.000 1.614 138 G CA 0.557 45.655 45.100 -0.002 0.000 0.921 138 G HN 0.743 nan 8.290 nan 0.000 0.428 139 D N -0.863 119.525 120.400 -0.021 0.000 2.467 139 D HA 0.525 5.165 4.640 0.000 0.000 0.245 139 D C -0.871 175.433 176.300 0.007 0.000 1.038 139 D CA -0.843 53.118 54.000 -0.064 0.000 1.038 139 D CB 1.420 42.129 40.800 -0.152 0.000 1.278 139 D HN 0.172 nan 8.370 nan 0.000 0.564 140 L N 0.166 121.361 121.223 -0.047 0.000 2.319 140 L HA 0.514 4.854 4.340 0.000 0.000 0.281 140 L C 0.133 176.951 176.870 -0.086 0.000 1.005 140 L CA -0.599 54.227 54.840 -0.023 0.000 0.828 140 L CB 1.208 43.248 42.059 -0.032 0.000 1.227 140 L HN 0.170 nan 8.230 nan 0.000 0.415 141 R N 4.145 124.628 120.500 -0.028 0.000 2.750 141 R HA 0.740 5.080 4.340 0.000 0.000 0.281 141 R C -1.310 174.945 176.300 -0.074 0.000 0.972 141 R CA -0.978 55.070 56.100 -0.087 0.000 0.912 141 R CB 2.538 32.831 30.300 -0.011 0.000 1.187 141 R HN 0.439 nan 8.270 nan 0.000 0.464 142 L N 2.907 124.061 121.223 -0.116 0.000 2.317 142 L HA 0.476 4.816 4.340 0.000 0.000 0.281 142 L C -0.095 176.722 176.870 -0.088 0.000 1.024 142 L CA -1.107 53.658 54.840 -0.126 0.000 0.810 142 L CB 1.473 43.441 42.059 -0.152 0.000 1.240 142 L HN 0.349 nan 8.230 nan 0.000 0.427 143 I N 2.297 122.785 120.570 -0.137 0.000 2.416 143 I HA 0.254 4.424 4.170 0.000 0.000 0.288 143 I C 0.110 176.205 176.117 -0.037 0.000 1.051 143 I CA 0.313 61.560 61.300 -0.087 0.000 1.375 143 I CB 0.903 38.775 38.000 -0.214 0.000 1.407 143 I HN 0.617 nan 8.210 nan 0.000 0.516 144 T N 5.772 120.358 114.554 0.053 0.000 2.912 144 T HA 0.487 4.837 4.350 0.000 0.000 0.299 144 T C -0.269 174.508 174.700 0.127 0.000 1.052 144 T CA -0.667 61.478 62.100 0.075 0.000 0.996 144 T CB 2.207 71.128 68.868 0.088 0.000 1.070 144 T HN 0.658 nan 8.240 nan 0.000 0.465 145 H N 0.001 119.112 119.070 0.069 0.000 2.824 145 H HA 0.804 5.360 4.556 0.000 0.000 0.345 145 H C -0.838 174.488 175.328 -0.003 0.000 1.252 145 H CA -0.886 55.195 56.048 0.055 0.000 1.246 145 H CB 1.442 31.262 29.762 0.095 0.000 1.908 145 H HN 0.681 nan 8.280 nan 0.000 0.601 146 T N -1.191 113.477 114.554 0.190 0.000 2.942 146 T HA 0.474 4.824 4.350 0.000 0.000 0.289 146 T C -0.254 174.562 174.700 0.193 0.000 1.044 146 T CA -0.915 61.242 62.100 0.094 0.000 1.023 146 T CB 1.556 70.526 68.868 0.170 0.000 1.123 146 T HN 0.385 nan 8.240 nan 0.000 0.512 147 V N 3.065 123.017 119.914 0.063 0.000 2.239 147 V HA 0.296 4.416 4.120 0.000 0.000 0.267 147 V C -1.895 174.220 176.094 0.036 0.000 1.056 147 V CA -1.606 60.672 62.300 -0.037 0.000 0.830 147 V CB 0.488 32.212 31.823 -0.164 0.000 1.090 147 V HN 0.768 nan 8.190 nan 0.000 0.459 148 P HA -0.021 nan 4.420 nan 0.000 0.233 148 P C 1.114 178.358 177.300 -0.093 0.000 1.167 148 P CA 0.596 63.605 63.100 -0.151 0.000 0.770 148 P CB 0.420 32.000 31.700 -0.199 0.000 0.837 149 D N -0.111 120.295 120.400 0.009 0.000 2.183 149 D HA -0.046 4.594 4.640 0.000 0.000 0.203 149 D C 1.879 178.200 176.300 0.036 0.000 0.969 149 D CA 0.932 54.960 54.000 0.046 0.000 0.842 149 D CB -0.246 40.646 40.800 0.153 0.000 0.957 149 D HN 0.007 nan 8.370 nan 0.000 0.484 150 A N -0.116 122.726 122.820 0.036 0.000 2.066 150 A HA 0.022 4.342 4.320 0.000 0.000 0.218 150 A C 0.947 178.556 177.584 0.040 0.000 1.157 150 A CA 0.385 52.450 52.037 0.048 0.000 0.670 150 A CB 0.134 19.168 19.000 0.056 0.000 0.804 150 A HN 0.078 nan 8.150 nan 0.000 0.453 151 V N 0.374 120.290 119.914 0.003 0.000 2.318 151 V HA 0.208 4.328 4.120 0.000 0.000 0.271 151 V C -1.915 174.140 176.094 -0.064 0.000 1.030 151 V CA -1.109 61.187 62.300 -0.007 0.000 0.844 151 V CB 1.067 32.865 31.823 -0.040 0.000 1.015 151 V HN 0.173 nan 8.190 nan 0.000 0.460 152 P HA -0.047 nan 4.420 nan 0.000 0.219 152 P C 1.576 178.788 177.300 -0.148 0.000 1.150 152 P CA 0.996 64.052 63.100 -0.075 0.000 0.814 152 P CB 0.308 31.983 31.700 -0.042 0.000 0.787 153 S N -1.146 114.404 115.700 -0.250 0.000 2.461 153 S HA 0.009 4.479 4.470 0.000 0.000 0.228 153 S C 0.902 175.250 174.600 -0.420 0.000 1.005 153 S CA 0.414 58.334 58.200 -0.468 0.000 0.942 153 S CB -0.428 62.142 63.200 -1.049 0.000 0.776 153 S HN -0.056 nan 8.310 nan 0.000 0.514 154 V N 3.683 123.421 119.914 -0.292 0.000 2.385 154 V HA 0.168 4.288 4.120 0.000 0.000 0.269 154 V C -1.529 174.468 176.094 -0.161 0.000 1.043 154 V CA -1.502 60.672 62.300 -0.211 0.000 0.906 154 V CB 0.926 32.555 31.823 -0.323 0.000 0.995 154 V HN 0.137 nan 8.190 nan 0.000 0.467 155 P HA -0.124 nan 4.420 nan 0.000 0.216 155 P C 0.404 177.669 177.300 -0.057 0.000 1.150 155 P CA 0.931 63.990 63.100 -0.069 0.000 0.837 155 P CB 0.088 31.763 31.700 -0.041 0.000 0.786 156 K N 0.259 120.623 120.400 -0.061 0.000 2.326 156 K HA 0.120 4.440 4.320 0.000 0.000 0.275 156 K C 0.287 176.861 176.600 -0.043 0.000 1.018 156 K CA 0.162 56.427 56.287 -0.037 0.000 0.962 156 K CB 0.883 33.378 32.500 -0.008 0.000 0.953 156 K HN -0.047 nan 8.250 nan 0.000 0.475 157 K N 1.140 121.538 120.400 -0.004 0.000 2.425 157 K HA 0.029 4.349 4.320 0.000 0.000 0.201 157 K C -0.012 176.620 176.600 0.052 0.000 1.128 157 K CA -0.114 56.188 56.287 0.025 0.000 1.000 157 K CB 0.605 33.122 32.500 0.028 0.000 0.961 157 K HN 0.524 nan 8.250 nan 0.000 0.555 158 K N 3.249 123.674 120.400 0.040 0.000 2.382 158 K HA 0.090 4.410 4.320 0.000 0.000 0.286 158 K C -2.629 174.017 176.600 0.076 0.000 1.062 158 K CA -1.682 54.633 56.287 0.048 0.000 1.000 158 K CB 0.441 32.964 32.500 0.038 0.000 0.954 158 K HN -0.232 nan 8.250 nan 0.000 0.470 159 P HA 0.006 nan 4.420 nan 0.000 0.268 159 P C -1.258 176.123 177.300 0.134 0.000 1.205 159 P CA -0.058 63.114 63.100 0.121 0.000 0.771 159 P CB 0.552 32.271 31.700 0.031 0.000 0.858 160 D N 2.092 122.602 120.400 0.184 0.000 2.396 160 D HA 0.155 4.795 4.640 0.000 0.000 0.225 160 D C -0.199 176.188 176.300 0.144 0.000 1.121 160 D CA -0.036 54.051 54.000 0.145 0.000 0.853 160 D CB 0.654 41.534 40.800 0.132 0.000 1.043 160 D HN -0.006 nan 8.370 nan 0.000 0.500 161 V N 4.544 124.541 119.914 0.137 0.000 2.498 161 V HA 0.472 4.592 4.120 0.000 0.000 0.279 161 V C 0.565 176.733 176.094 0.124 0.000 1.048 161 V CA -0.263 62.131 62.300 0.157 0.000 0.967 161 V CB 1.025 32.943 31.823 0.158 0.000 0.988 161 V HN 0.476 nan 8.190 nan 0.000 0.473 162 M N 2.532 122.210 119.600 0.131 0.000 2.471 162 M HA 0.617 5.097 4.480 0.000 0.000 0.284 162 M C -1.145 175.248 176.300 0.155 0.000 1.203 162 M CA -0.652 54.729 55.300 0.135 0.000 0.915 162 M CB 1.959 34.631 32.600 0.121 0.000 1.734 162 M HN 0.632 nan 8.290 nan 0.000 0.485 163 E N 1.174 121.487 120.200 0.188 0.000 2.266 163 E HA 0.676 5.026 4.350 0.000 0.000 0.277 163 E C -1.131 175.620 176.600 0.252 0.000 1.018 163 E CA -0.063 56.446 56.400 0.182 0.000 0.840 163 E CB 1.351 31.172 29.700 0.203 0.000 1.082 163 E HN 0.756 nan 8.360 nan 0.000 0.395 164 T N 3.256 117.859 114.554 0.082 0.000 2.900 164 T HA 0.353 4.703 4.350 0.000 0.000 0.295 164 T C -0.623 173.792 174.700 -0.476 0.000 1.044 164 T CA -0.733 61.312 62.100 -0.093 0.000 0.995 164 T CB 1.493 70.386 68.868 0.042 0.000 1.072 164 T HN 0.404 nan 8.240 nan 0.000 0.473 165 R N 1.200 121.022 120.500 -1.130 0.000 2.457 165 R HA 0.669 5.009 4.340 0.000 0.000 0.284 165 R C -1.275 174.710 176.300 -0.526 0.000 1.024 165 R CA -0.481 55.059 56.100 -0.934 0.000 1.025 165 R CB 0.679 30.083 30.300 -1.492 0.000 1.063 165 R HN 0.418 nan 8.270 nan 0.000 0.493 166 V N 3.446 123.159 119.914 -0.335 0.000 2.357 166 V HA 0.561 4.681 4.120 0.000 0.000 0.284 166 V C 0.428 176.421 176.094 -0.169 0.000 1.018 166 V CA -0.455 61.727 62.300 -0.196 0.000 0.841 166 V CB 1.335 33.094 31.823 -0.106 0.000 0.991 166 V HN 0.983 nan 8.190 nan 0.000 0.437 167 G N 1.940 110.650 108.800 -0.150 0.000 2.714 167 G HA2 0.856 4.816 3.960 0.000 0.000 0.292 167 G HA3 0.856 4.816 3.960 0.000 0.000 0.292 167 G C 0.116 174.951 174.900 -0.109 0.000 1.308 167 G CA 0.049 45.078 45.100 -0.119 0.000 0.964 167 G HN 1.175 nan 8.290 nan 0.000 0.484 168 G N -1.127 107.618 108.800 -0.092 0.000 1.876 168 G HA2 0.477 4.437 3.960 0.000 0.000 0.059 168 G HA3 0.477 4.437 3.960 0.000 0.000 0.059 168 G C 0.699 175.552 174.900 -0.078 0.000 0.755 168 G CA 0.712 45.752 45.100 -0.100 0.000 1.092 168 G HN 1.513 nan 8.290 nan 0.000 0.322 169 G N 0.547 109.300 108.800 -0.079 0.000 3.086 169 G HA2 0.528 4.488 3.960 0.000 0.000 0.159 169 G HA3 0.528 4.488 3.960 0.000 0.000 0.159 169 G C 0.909 175.790 174.900 -0.031 0.000 1.654 169 G CA 1.337 46.404 45.100 -0.054 0.000 1.078 169 G HN 1.751 nan 8.290 nan 0.000 0.558 170 S N -0.606 115.086 115.700 -0.013 0.000 2.603 170 S HA 0.224 4.694 4.470 0.000 0.000 0.268 170 S C 1.524 176.145 174.600 0.035 0.000 1.317 170 S CA 0.029 58.238 58.200 0.015 0.000 1.012 170 S CB 1.533 64.751 63.200 0.029 0.000 0.926 170 S HN 1.012 nan 8.310 nan 0.000 0.539 171 V N 0.082 120.035 119.914 0.064 0.000 2.720 171 V HA -0.102 4.018 4.120 0.000 0.000 0.256 171 V C 2.163 178.373 176.094 0.194 0.000 1.082 171 V CA 1.838 64.179 62.300 0.069 0.000 1.101 171 V CB -1.761 30.014 31.823 -0.080 0.000 0.693 171 V HN 0.824 nan 8.190 nan 0.000 0.479 172 S N 0.164 116.010 115.700 0.243 0.000 2.377 172 S HA -0.105 4.365 4.470 0.000 0.000 0.223 172 S C 1.756 176.391 174.600 0.058 0.000 1.030 172 S CA 1.219 59.495 58.200 0.127 0.000 0.970 172 S CB -0.336 62.861 63.200 -0.005 0.000 0.830 172 S HN 0.646 nan 8.310 nan 0.000 0.473 173 D N 1.478 121.902 120.400 0.041 0.000 2.183 173 D HA -0.055 4.585 4.640 0.000 0.000 0.203 173 D C 2.037 178.357 176.300 0.035 0.000 0.969 173 D CA 0.692 54.704 54.000 0.021 0.000 0.842 173 D CB -0.090 40.708 40.800 -0.003 0.000 0.957 173 D HN 0.508 nan 8.370 nan 0.000 0.484 174 R N 0.448 120.967 120.500 0.031 0.000 2.275 174 R HA 0.125 4.465 4.340 0.000 0.000 0.199 174 R C 2.197 178.532 176.300 0.058 0.000 0.989 174 R CA 0.196 56.321 56.100 0.042 0.000 1.016 174 R CB -0.399 29.897 30.300 -0.007 0.000 0.918 174 R HN 0.138 nan 8.270 nan 0.000 0.473 175 L N 0.978 122.234 121.223 0.055 0.000 2.095 175 L HA -0.080 4.260 4.340 0.000 0.000 0.204 175 L C 1.407 178.296 176.870 0.031 0.000 1.080 175 L CA 1.456 56.324 54.840 0.046 0.000 0.759 175 L CB -0.180 41.926 42.059 0.078 0.000 0.914 175 L HN 0.238 nan 8.230 nan 0.000 0.439 176 D N -1.150 119.274 120.400 0.040 0.000 2.117 176 D HA -0.260 4.380 4.640 0.000 0.000 0.197 176 D C 1.854 178.174 176.300 0.033 0.000 0.987 176 D CA 1.498 55.514 54.000 0.028 0.000 0.829 176 D CB -0.100 40.717 40.800 0.028 0.000 0.961 176 D HN 0.453 nan 8.370 nan 0.000 0.460 177 H N 0.962 120.010 119.070 -0.038 0.000 2.353 177 H HA -0.003 4.553 4.556 0.000 0.000 0.300 177 H C 1.885 177.174 175.328 -0.064 0.000 1.090 177 H CA 2.006 58.023 56.048 -0.052 0.000 1.327 177 H CB -0.086 29.640 29.762 -0.061 0.000 1.383 177 H HN 0.058 nan 8.280 nan 0.000 0.508 178 A N 0.520 123.293 122.820 -0.078 0.000 1.877 178 A HA -0.090 4.230 4.320 0.000 0.000 0.216 178 A C 2.533 180.030 177.584 -0.145 0.000 1.186 178 A CA 1.541 53.494 52.037 -0.140 0.000 0.620 178 A CB -0.924 18.036 19.000 -0.067 0.000 0.822 178 A HN 0.464 nan 8.150 nan 0.000 0.443 179 L N -0.798 120.373 121.223 -0.087 0.000 2.083 179 L HA -0.196 4.144 4.340 0.000 0.000 0.209 179 L C 2.279 179.098 176.870 -0.084 0.000 1.083 179 L CA 1.637 56.436 54.840 -0.068 0.000 0.752 179 L CB -0.550 41.490 42.059 -0.032 0.000 0.899 179 L HN 0.360 nan 8.230 nan 0.000 0.433 180 D N 0.152 120.490 120.400 -0.104 0.000 2.144 180 D HA -0.164 4.476 4.640 0.000 0.000 0.199 180 D C 2.162 178.382 176.300 -0.133 0.000 0.984 180 D CA 1.119 55.056 54.000 -0.105 0.000 0.834 180 D CB 0.083 40.824 40.800 -0.098 0.000 0.955 180 D HN 0.243 nan 8.370 nan 0.000 0.465 181 I N -0.609 119.837 120.570 -0.207 0.000 2.233 181 I HA -0.207 3.963 4.170 0.000 0.000 0.243 181 I C 2.299 178.348 176.117 -0.113 0.000 1.093 181 I CA 0.451 61.639 61.300 -0.187 0.000 1.380 181 I CB -0.282 37.552 38.000 -0.276 0.000 1.067 181 I HN -0.056 nan 8.210 nan 0.000 0.413 182 V N 0.826 120.670 119.914 -0.117 0.000 2.233 182 V HA -0.266 3.854 4.120 0.000 0.000 0.247 182 V C 2.487 178.546 176.094 -0.059 0.000 1.050 182 V CA 1.831 64.079 62.300 -0.086 0.000 1.010 182 V CB -0.764 30.999 31.823 -0.099 0.000 0.637 182 V HN 0.406 nan 8.190 nan 0.000 0.444 183 E N 0.323 120.493 120.200 -0.051 0.000 2.233 183 E HA -0.228 4.122 4.350 0.000 0.000 0.199 183 E C 1.736 178.316 176.600 -0.034 0.000 1.004 183 E CA 1.537 57.917 56.400 -0.033 0.000 0.819 183 E CB -0.417 29.267 29.700 -0.027 0.000 0.738 183 E HN 0.702 nan 8.360 nan 0.000 0.478 184 D N -0.896 119.481 120.400 -0.038 0.000 2.129 184 D HA -0.026 4.614 4.640 0.000 0.000 0.220 184 D C 1.659 177.942 176.300 -0.029 0.000 0.988 184 D CA 1.681 55.663 54.000 -0.029 0.000 0.904 184 D CB -0.188 40.597 40.800 -0.025 0.000 1.018 184 D HN 0.357 nan 8.370 nan 0.000 0.444 185 G N -2.345 106.441 108.800 -0.022 0.000 3.934 185 G HA2 0.332 4.292 3.960 0.000 0.000 0.212 185 G HA3 0.332 4.292 3.960 0.000 0.000 0.212 185 G C 0.961 175.862 174.900 0.003 0.000 1.126 185 G CA 0.634 45.724 45.100 -0.017 0.000 0.877 185 G HN 0.570 nan 8.290 nan 0.000 0.556 186 G N 0.304 109.108 108.800 0.006 0.000 2.148 186 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 186 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 186 G C 0.089 175.078 174.900 0.149 0.000 0.981 186 G CA 0.612 45.738 45.100 0.043 0.000 0.670 186 G HN 0.696 nan 8.290 nan 0.000 0.528 187 E N 1.512 121.767 120.200 0.092 0.000 2.290 187 E HA 0.427 4.777 4.350 0.000 0.000 0.277 187 E C 0.381 177.074 176.600 0.155 0.000 1.035 187 E CA -0.481 55.963 56.400 0.073 0.000 0.873 187 E CB 0.238 29.953 29.700 0.025 0.000 1.029 187 E HN 0.651 nan 8.360 nan 0.000 0.419 188 H N 1.110 120.213 119.070 0.054 0.000 3.012 188 H HA 0.697 5.253 4.556 0.000 0.000 0.367 188 H C -1.571 173.834 175.328 0.129 0.000 1.211 188 H CA -1.081 55.005 56.048 0.064 0.000 1.139 188 H CB 1.056 30.858 29.762 0.066 0.000 1.838 188 H HN 0.435 nan 8.280 nan 0.000 0.550 189 A N 1.846 124.658 122.820 -0.015 0.000 2.344 189 A HA 0.442 4.762 4.320 0.000 0.000 0.307 189 A C 1.178 178.335 177.584 -0.713 0.000 1.151 189 A CA -0.733 51.142 52.037 -0.270 0.000 0.842 189 A CB 1.518 20.422 19.000 -0.160 0.000 1.350 189 A HN 0.869 nan 8.150 nan 0.000 0.459 190 M N 0.485 119.460 119.600 -1.042 0.000 2.374 190 M HA -0.121 4.359 4.480 0.000 0.000 0.264 190 M C 0.916 176.989 176.300 -0.379 0.000 1.067 190 M CA 1.426 56.178 55.300 -0.914 0.000 1.103 190 M CB -0.256 31.935 32.600 -0.683 0.000 1.402 190 M HN 0.775 nan 8.290 nan 0.000 0.444 191 N N 0.574 119.099 118.700 -0.292 0.000 2.309 191 N HA -0.131 4.609 4.740 0.000 0.000 0.182 191 N C 0.798 176.214 175.510 -0.157 0.000 1.018 191 N CA 1.469 54.413 53.050 -0.177 0.000 0.876 191 N CB -0.417 37.986 38.487 -0.140 0.000 0.972 191 N HN 0.465 nan 8.380 nan 0.000 0.434 192 D N 0.417 120.712 120.400 -0.175 0.000 2.224 192 D HA 0.041 4.681 4.640 0.000 0.000 0.205 192 D C 1.845 178.040 176.300 -0.175 0.000 0.965 192 D CA 0.635 54.559 54.000 -0.126 0.000 0.852 192 D CB 0.156 40.919 40.800 -0.061 0.000 0.947 192 D HN 0.327 nan 8.370 nan 0.000 0.494 193 I N -1.685 118.720 120.570 -0.274 0.000 3.194 193 I HA 0.087 4.257 4.170 0.000 0.000 0.271 193 I C 0.165 175.892 176.117 -0.650 0.000 1.150 193 I CA 0.158 61.173 61.300 -0.475 0.000 1.440 193 I CB 0.328 37.986 38.000 -0.570 0.000 1.276 193 I HN -0.200 nan 8.210 nan 0.000 0.457 194 F N 0.352 120.211 119.950 -0.152 0.000 2.497 194 F HA 0.626 5.153 4.527 0.000 0.000 0.331 194 F C 0.225 175.940 175.800 -0.141 0.000 1.060 194 F CA -0.783 57.136 58.000 -0.134 0.000 0.989 194 F CB 1.205 40.108 39.000 -0.161 0.000 1.245 194 F HN -0.220 nan 8.300 nan 0.000 0.486 195 R N 0.960 121.526 120.500 0.109 0.000 2.686 195 R HA 0.766 5.106 4.340 0.000 0.000 0.283 195 R C -1.323 174.978 176.300 0.002 0.000 0.978 195 R CA -0.689 55.417 56.100 0.011 0.000 0.897 195 R CB 1.625 31.916 30.300 -0.015 0.000 1.192 195 R HN 0.787 nan 8.270 nan 0.000 0.457 196 A N 1.983 124.779 122.820 -0.040 0.000 2.524 196 A HA 0.451 4.771 4.320 0.000 0.000 0.250 196 A C 1.133 178.677 177.584 -0.068 0.000 1.078 196 A CA 0.965 52.967 52.037 -0.059 0.000 0.761 196 A CB -0.381 18.582 19.000 -0.062 0.000 1.012 196 A HN 1.308 nan 8.150 nan 0.000 0.500 197 G N 1.831 110.571 108.800 -0.101 0.000 2.316 197 G HA2 -0.154 3.806 3.960 0.000 0.000 0.203 197 G HA3 -0.154 3.806 3.960 0.000 0.000 0.203 197 G C 0.082 174.822 174.900 -0.266 0.000 0.999 197 G CA 0.160 45.167 45.100 -0.155 0.000 0.649 197 G HN 0.791 nan 8.290 nan 0.000 0.489 198 E N -0.215 119.881 120.200 -0.173 0.000 2.374 198 E HA 0.478 4.828 4.350 0.000 0.000 0.260 198 E C -0.676 175.796 176.600 -0.213 0.000 1.101 198 E CA -0.466 55.840 56.400 -0.157 0.000 0.907 198 E CB 0.683 30.418 29.700 0.058 0.000 1.014 198 E HN 0.395 nan 8.360 nan 0.000 0.427 199 Y N 0.421 120.769 120.300 0.081 0.000 2.327 199 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 199 Y C 0.304 176.263 175.900 0.099 0.000 1.035 199 Y CA -0.740 57.401 58.100 0.068 0.000 1.165 199 Y CB 1.329 39.822 38.460 0.055 0.000 1.181 199 Y HN 0.452 nan 8.280 nan 0.000 0.494 200 A N 2.591 125.551 122.820 0.233 0.000 2.384 200 A HA 0.623 4.943 4.320 0.000 0.000 0.312 200 A C -1.388 176.288 177.584 0.153 0.000 1.113 200 A CA -0.936 51.209 52.037 0.180 0.000 0.779 200 A CB 1.065 20.072 19.000 0.013 0.000 1.307 200 A HN 0.623 nan 8.150 nan 0.000 0.436 201 D N 1.165 121.652 120.400 0.145 0.000 2.349 201 D HA 0.451 5.091 4.640 0.000 0.000 0.232 201 D C -0.772 175.601 176.300 0.122 0.000 1.071 201 D CA 0.079 54.148 54.000 0.115 0.000 0.832 201 D CB 1.650 42.513 40.800 0.105 0.000 1.086 201 D HN 0.139 nan 8.370 nan 0.000 0.504 202 V N 1.971 121.882 119.914 -0.004 0.000 2.350 202 V HA 0.615 4.735 4.120 0.000 0.000 0.276 202 V C 0.486 176.495 176.094 -0.141 0.000 1.028 202 V CA -0.767 61.419 62.300 -0.189 0.000 0.860 202 V CB 1.129 32.746 31.823 -0.343 0.000 0.990 202 V HN 0.631 nan 8.190 nan 0.000 0.453 203 A N 3.890 126.589 122.820 -0.203 0.000 2.295 203 A HA 0.994 5.314 4.320 0.000 0.000 0.318 203 A C 0.336 177.727 177.584 -0.321 0.000 1.134 203 A CA 0.065 51.911 52.037 -0.318 0.000 0.827 203 A CB 1.461 20.040 19.000 -0.702 0.000 1.136 203 A HN 1.263 nan 8.150 nan 0.000 0.493 204 G N -0.959 107.680 108.800 -0.268 0.000 2.632 204 G HA2 0.516 4.476 3.960 0.000 0.000 0.292 204 G HA3 0.516 4.476 3.960 0.000 0.000 0.292 204 G C -1.742 173.029 174.900 -0.215 0.000 1.465 204 G CA -0.429 44.528 45.100 -0.239 0.000 0.824 204 G HN 0.948 nan 8.290 nan 0.000 0.509 205 V N 2.226 122.002 119.914 -0.231 0.000 2.333 205 V HA 0.433 4.553 4.120 0.000 0.000 0.274 205 V C 1.193 177.156 176.094 -0.220 0.000 1.028 205 V CA -0.133 61.997 62.300 -0.283 0.000 0.851 205 V CB 0.601 32.157 31.823 -0.446 0.000 1.000 205 V HN 1.119 nan 8.190 nan 0.000 0.456 206 T N 3.046 117.495 114.554 -0.174 0.000 2.716 206 T HA 0.077 4.427 4.350 0.000 0.000 0.335 206 T C 0.189 174.840 174.700 -0.082 0.000 1.081 206 T CA -0.424 61.599 62.100 -0.128 0.000 1.073 206 T CB 0.219 69.010 68.868 -0.127 0.000 0.993 206 T HN 0.577 nan 8.240 nan 0.000 0.547 207 K N 1.113 121.473 120.400 -0.066 0.000 2.412 207 K HA 0.312 4.632 4.320 0.000 0.000 0.284 207 K C 0.877 177.456 176.600 -0.036 0.000 1.046 207 K CA -0.151 56.118 56.287 -0.031 0.000 0.999 207 K CB 0.320 32.795 32.500 -0.041 0.000 0.941 207 K HN 0.791 nan 8.250 nan 0.000 0.474 208 G N 2.806 111.618 108.800 0.019 0.000 2.354 208 G HA2 -0.007 3.953 3.960 0.000 0.000 0.266 208 G HA3 -0.007 3.953 3.960 0.000 0.000 0.266 208 G C 0.073 174.938 174.900 -0.058 0.000 1.242 208 G CA -0.370 44.721 45.100 -0.016 0.000 0.923 208 G HN 0.607 nan 8.290 nan 0.000 0.476 209 K N 2.257 122.608 120.400 -0.082 0.000 2.455 209 K HA 0.317 4.637 4.320 0.000 0.000 0.206 209 K C 1.582 178.146 176.600 -0.059 0.000 1.027 209 K CA 0.217 56.463 56.287 -0.067 0.000 1.113 209 K CB 0.709 33.167 32.500 -0.070 0.000 0.850 209 K HN 0.867 nan 8.250 nan 0.000 0.503 210 G N 1.669 110.429 108.800 -0.067 0.000 2.574 210 G HA2 -0.356 3.604 3.960 0.000 0.000 0.286 210 G HA3 -0.356 3.604 3.960 0.000 0.000 0.286 210 G C -0.032 174.850 174.900 -0.031 0.000 1.212 210 G CA 0.304 45.371 45.100 -0.053 0.000 0.979 210 G HN 0.323 nan 8.290 nan 0.000 0.557 211 T N -0.978 113.567 114.554 -0.016 0.000 2.767 211 T HA 0.714 5.064 4.350 0.000 0.000 0.284 211 T C -0.369 174.333 174.700 0.004 0.000 0.973 211 T CA -0.409 61.693 62.100 0.004 0.000 0.996 211 T CB 2.021 70.896 68.868 0.012 0.000 0.927 211 T HN 0.725 nan 8.240 nan 0.000 0.456 212 Q N 1.655 121.463 119.800 0.013 0.000 2.433 212 Q HA 0.615 4.955 4.340 0.000 0.000 0.279 212 Q C 0.324 176.350 176.000 0.043 0.000 1.105 212 Q CA -0.825 54.986 55.803 0.014 0.000 0.815 212 Q CB 2.285 31.018 28.738 -0.008 0.000 1.403 212 Q HN 0.946 nan 8.270 nan 0.000 0.435 213 G N 0.606 109.436 108.800 0.050 0.000 2.580 213 G HA2 0.311 4.271 3.960 0.000 0.000 0.278 213 G HA3 0.311 4.271 3.960 0.000 0.000 0.278 213 G C -1.808 173.165 174.900 0.122 0.000 1.212 213 G CA -1.027 44.122 45.100 0.082 0.000 0.939 213 G HN 0.316 nan 8.290 nan 0.000 0.513 214 P HA -0.114 nan 4.420 nan 0.000 0.216 214 P C 2.056 179.475 177.300 0.197 0.000 1.150 214 P CA 0.692 63.948 63.100 0.260 0.000 0.843 214 P CB 0.092 31.907 31.700 0.192 0.000 0.787 215 V N 0.030 120.016 119.914 0.121 0.000 2.407 215 V HA -0.247 3.873 4.120 0.000 0.000 0.248 215 V C 2.421 178.552 176.094 0.061 0.000 1.055 215 V CA 1.922 64.274 62.300 0.088 0.000 1.049 215 V CB -0.936 30.926 31.823 0.065 0.000 0.662 215 V HN 0.175 nan 8.190 nan 0.000 0.455 216 K N -0.124 120.301 120.400 0.042 0.000 2.128 216 K HA -0.036 4.284 4.320 0.000 0.000 0.202 216 K C 2.435 179.007 176.600 -0.046 0.000 1.050 216 K CA 0.550 56.837 56.287 -0.001 0.000 0.966 216 K CB -0.001 32.493 32.500 -0.010 0.000 0.759 216 K HN 0.227 nan 8.250 nan 0.000 0.454 217 R N -0.825 119.641 120.500 -0.057 0.000 2.075 217 R HA -0.115 4.225 4.340 0.000 0.000 0.232 217 R C 0.860 176.874 176.300 -0.476 0.000 1.126 217 R CA 1.905 57.853 56.100 -0.253 0.000 0.963 217 R CB -0.016 30.154 30.300 -0.217 0.000 0.858 217 R HN 0.288 nan 8.270 nan 0.000 0.435 218 W N -1.233 120.078 121.300 0.018 0.000 2.870 218 W HA 0.376 5.036 4.660 0.000 0.000 0.358 218 W C 0.606 177.132 176.519 0.012 0.000 1.043 218 W CA 0.185 57.540 57.345 0.016 0.000 1.692 218 W CB 0.814 30.285 29.460 0.019 0.000 1.100 218 W HN 0.265 nan 8.180 nan 0.000 0.557 219 G N 2.084 110.981 108.800 0.161 0.000 2.295 219 G HA2 -0.196 3.764 3.960 0.000 0.000 0.287 219 G HA3 -0.196 3.764 3.960 0.000 0.000 0.287 219 G C 0.079 175.049 174.900 0.117 0.000 1.055 219 G CA 0.175 45.339 45.100 0.106 0.000 0.922 219 G HN 0.399 nan 8.290 nan 0.000 0.503 220 V N -3.367 116.627 119.914 0.133 0.000 3.336 220 V HA 0.715 4.835 4.120 0.000 0.000 0.304 220 V C 0.772 176.909 176.094 0.071 0.000 1.073 220 V CA -0.743 61.615 62.300 0.097 0.000 1.074 220 V CB 1.038 32.917 31.823 0.093 0.000 1.161 220 V HN 0.465 nan 8.190 nan 0.000 0.460 221 Q N 0.445 120.277 119.800 0.053 0.000 2.382 221 Q HA 0.380 4.720 4.340 0.000 0.000 0.229 221 Q C -0.371 175.660 176.000 0.052 0.000 1.006 221 Q CA -0.474 55.357 55.803 0.047 0.000 0.916 221 Q CB 0.885 29.645 28.738 0.037 0.000 1.235 221 Q HN 0.680 nan 8.270 nan 0.000 0.512 222 K N 1.037 121.469 120.400 0.053 0.000 2.090 222 K HA 0.334 4.654 4.320 0.000 0.000 0.249 222 K C -0.306 176.335 176.600 0.069 0.000 0.995 222 K CA -0.788 55.536 56.287 0.062 0.000 0.914 222 K CB 0.769 33.303 32.500 0.057 0.000 1.057 222 K HN 0.346 nan 8.250 nan 0.000 0.462 223 R N 2.029 122.582 120.500 0.089 0.000 2.442 223 R HA 0.094 4.434 4.340 0.000 0.000 0.291 223 R C 0.129 176.503 176.300 0.123 0.000 1.069 223 R CA -0.023 56.143 56.100 0.110 0.000 1.022 223 R CB 0.345 30.738 30.300 0.155 0.000 0.976 223 R HN 0.328 nan 8.270 nan 0.000 0.443 224 K N 1.071 121.558 120.400 0.145 0.000 2.132 224 K HA 0.360 4.680 4.320 0.000 0.000 0.241 224 K C 1.084 177.760 176.600 0.128 0.000 1.000 224 K CA -0.027 56.335 56.287 0.125 0.000 0.911 224 K CB 0.978 33.541 32.500 0.105 0.000 1.093 224 K HN 0.723 nan 8.250 nan 0.000 0.460 225 G N 1.607 110.438 108.800 0.052 0.000 2.672 225 G HA2 -0.428 3.532 3.960 0.000 0.000 0.324 225 G HA3 -0.428 3.532 3.960 0.000 0.000 0.324 225 G C 1.017 175.883 174.900 -0.058 0.000 1.286 225 G CA 1.125 46.216 45.100 -0.016 0.000 1.004 225 G HN 0.656 nan 8.290 nan 0.000 0.548 226 K N -0.097 120.191 120.400 -0.186 0.000 2.211 226 K HA -0.069 4.251 4.320 0.000 0.000 0.203 226 K C 2.307 178.826 176.600 -0.135 0.000 1.050 226 K CA 1.462 57.639 56.287 -0.184 0.000 0.945 226 K CB -0.214 32.139 32.500 -0.245 0.000 0.732 226 K HN 0.658 nan 8.250 nan 0.000 0.451 227 H N -0.325 118.769 119.070 0.041 0.000 2.423 227 H HA -0.045 4.511 4.556 0.000 0.000 0.297 227 H C 1.922 177.310 175.328 0.100 0.000 1.075 227 H CA 1.250 57.332 56.048 0.056 0.000 1.342 227 H CB -0.145 29.634 29.762 0.028 0.000 1.395 227 H HN 0.303 nan 8.280 nan 0.000 0.530 228 A N 1.225 124.152 122.820 0.178 0.000 2.019 228 A HA -0.139 4.181 4.320 0.000 0.000 0.219 228 A C 2.337 179.989 177.584 0.113 0.000 1.164 228 A CA 1.114 53.232 52.037 0.136 0.000 0.644 228 A CB -0.256 18.799 19.000 0.091 0.000 0.805 228 A HN 0.292 nan 8.150 nan 0.000 0.449 229 R N -1.071 119.486 120.500 0.095 0.000 2.312 229 R HA 0.070 4.410 4.340 0.000 0.000 0.205 229 R C 1.385 177.745 176.300 0.101 0.000 0.904 229 R CA 0.129 56.273 56.100 0.074 0.000 1.052 229 R CB 0.119 30.444 30.300 0.043 0.000 1.014 229 R HN 0.427 nan 8.270 nan 0.000 0.503 230 Q N -0.440 119.465 119.800 0.176 0.000 2.369 230 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 230 Q C 1.188 177.352 176.000 0.273 0.000 0.963 230 Q CA 1.314 57.273 55.803 0.259 0.000 0.894 230 Q CB 0.643 29.592 28.738 0.352 0.000 0.965 230 Q HN 0.549 nan 8.270 nan 0.000 0.475 231 G N -1.757 107.132 108.800 0.149 0.000 2.273 231 G HA2 -0.114 3.846 3.960 0.000 0.000 0.162 231 G HA3 -0.114 3.846 3.960 0.000 0.000 0.162 231 G C -0.631 174.040 174.900 -0.382 0.000 1.006 231 G CA -0.660 44.310 45.100 -0.216 0.000 0.704 231 G HN 0.127 nan 8.290 nan 0.000 0.487 232 W N 0.747 122.063 121.300 0.027 0.000 2.499 232 W HA 0.600 5.260 4.660 0.000 0.000 0.320 232 W C 0.517 177.055 176.519 0.032 0.000 1.010 232 W CA -0.724 56.636 57.345 0.025 0.000 1.267 232 W CB 1.094 30.567 29.460 0.022 0.000 1.316 232 W HN 0.057 nan 8.180 nan 0.000 0.431 233 R N 0.952 121.552 120.500 0.167 0.000 2.144 233 R HA 0.163 4.503 4.340 0.000 0.000 0.195 233 R C 1.042 177.407 176.300 0.108 0.000 1.077 233 R CA 0.310 56.482 56.100 0.120 0.000 1.120 233 R CB 0.554 30.892 30.300 0.065 0.000 1.060 233 R HN 0.215 nan 8.270 nan 0.000 0.520 234 R N 1.276 121.833 120.500 0.094 0.000 2.767 234 R HA 0.310 4.650 4.340 0.000 0.000 0.377 234 R C -0.486 175.873 176.300 0.098 0.000 1.151 234 R CA -0.130 56.020 56.100 0.084 0.000 1.046 234 R CB 0.859 31.195 30.300 0.060 0.000 1.404 234 R HN -0.092 nan 8.270 nan 0.000 0.580 235 R N 1.327 121.908 120.500 0.135 0.000 2.599 235 R HA 0.408 4.748 4.340 0.000 0.000 0.295 235 R C 0.411 176.778 176.300 0.111 0.000 0.963 235 R CA -0.845 55.341 56.100 0.144 0.000 0.883 235 R CB 1.935 32.378 30.300 0.238 0.000 1.171 235 R HN 0.123 nan 8.270 nan 0.000 0.450 236 I N -0.921 119.689 120.570 0.068 0.000 3.060 236 I HA 0.161 4.331 4.170 0.000 0.000 0.285 236 I C 1.364 177.471 176.117 -0.016 0.000 1.190 236 I CA -0.026 61.287 61.300 0.020 0.000 1.363 236 I CB 0.523 38.523 38.000 0.000 0.000 1.396 236 I HN 0.694 nan 8.210 nan 0.000 0.607 237 G N 3.404 112.170 108.800 -0.056 0.000 2.480 237 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 237 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 237 G C 0.491 175.329 174.900 -0.102 0.000 1.200 237 G CA 1.054 46.089 45.100 -0.108 0.000 0.782 237 G HN 0.993 nan 8.290 nan 0.000 0.554 238 N N -1.496 117.160 118.700 -0.073 0.000 2.610 238 N HA 0.279 5.019 4.740 0.000 0.000 0.264 238 N C -0.162 175.317 175.510 -0.051 0.000 1.348 238 N CA -0.756 52.255 53.050 -0.065 0.000 0.819 238 N CB 1.287 39.733 38.487 -0.069 0.000 1.521 238 N HN 0.007 nan 8.380 nan 0.000 0.497 239 L N -0.040 121.154 121.223 -0.047 0.000 2.611 239 L HA 0.367 4.707 4.340 0.000 0.000 0.229 239 L C 0.986 177.828 176.870 -0.046 0.000 1.137 239 L CA 0.344 55.156 54.840 -0.046 0.000 0.901 239 L CB -0.677 41.360 42.059 -0.037 0.000 1.098 239 L HN 0.950 nan 8.230 nan 0.000 0.456 240 G N -0.408 108.368 108.800 -0.041 0.000 2.361 240 G HA2 0.019 3.979 3.960 0.000 0.000 0.331 240 G HA3 0.019 3.979 3.960 0.000 0.000 0.331 240 G C -2.998 171.898 174.900 -0.007 0.000 1.324 240 G CA -0.929 44.155 45.100 -0.027 0.000 0.984 240 G HN -0.158 nan 8.290 nan 0.000 0.586 241 P HA 0.171 nan 4.420 nan 0.000 0.293 241 P C 0.453 177.828 177.300 0.126 0.000 1.298 241 P CA -0.329 62.812 63.100 0.070 0.000 0.757 241 P CB 0.816 32.557 31.700 0.069 0.000 1.262 242 W N 0.225 121.510 121.300 -0.026 0.000 2.413 242 W HA 0.030 4.690 4.660 0.000 0.000 0.315 242 W C 0.066 176.574 176.519 -0.019 0.000 1.186 242 W CA 1.226 58.558 57.345 -0.021 0.000 1.326 242 W CB -0.589 28.860 29.460 -0.020 0.000 1.153 242 W HN 0.226 nan 8.180 nan 0.000 0.489 243 N N 1.329 120.212 118.700 0.304 0.000 2.342 243 N HA 0.205 4.945 4.740 0.000 0.000 0.293 243 N C -2.470 173.091 175.510 0.085 0.000 1.026 243 N CA -1.131 52.017 53.050 0.162 0.000 0.857 243 N CB 1.723 40.261 38.487 0.085 0.000 1.256 243 N HN -0.129 nan 8.380 nan 0.000 0.484 244 P HA 0.089 nan 4.420 nan 0.000 0.267 244 P C -0.240 177.099 177.300 0.065 0.000 1.205 244 P CA -0.114 63.019 63.100 0.055 0.000 0.765 244 P CB 0.575 32.291 31.700 0.027 0.000 0.828 245 S N 3.500 119.246 115.700 0.076 0.000 3.361 245 S HA 0.038 4.508 4.470 0.000 0.000 0.246 245 S C 0.786 175.398 174.600 0.021 0.000 1.237 245 S CA -0.226 58.010 58.200 0.060 0.000 1.240 245 S CB -0.984 62.261 63.200 0.076 0.000 1.154 245 S HN 0.543 nan 8.310 nan 0.000 0.461 246 R N -2.000 118.507 120.500 0.012 0.000 2.733 246 R HA 0.582 4.922 4.340 0.000 0.000 0.272 246 R C -1.909 174.386 176.300 -0.009 0.000 1.029 246 R CA -1.020 55.079 56.100 -0.001 0.000 0.888 246 R CB 0.756 31.057 30.300 0.002 0.000 1.251 246 R HN -0.030 nan 8.270 nan 0.000 0.464 247 V N 2.207 122.111 119.914 -0.016 0.000 2.383 247 V HA 0.382 4.502 4.120 0.000 0.000 0.275 247 V C 0.431 176.508 176.094 -0.028 0.000 1.036 247 V CA -0.659 61.626 62.300 -0.026 0.000 0.889 247 V CB 1.220 33.027 31.823 -0.027 0.000 0.985 247 V HN 0.561 nan 8.190 nan 0.000 0.459 248 R N 2.520 122.997 120.500 -0.038 0.000 2.582 248 R HA 0.179 4.519 4.340 0.000 0.000 0.271 248 R C 1.335 177.599 176.300 -0.061 0.000 1.078 248 R CA 0.234 56.308 56.100 -0.044 0.000 1.127 248 R CB 0.667 30.938 30.300 -0.049 0.000 1.038 248 R HN 0.855 nan 8.270 nan 0.000 0.500 249 S N -0.761 114.906 115.700 -0.054 0.000 2.561 249 S HA -0.117 4.353 4.470 0.000 0.000 0.225 249 S C 1.654 176.183 174.600 -0.118 0.000 0.977 249 S CA 1.032 59.196 58.200 -0.061 0.000 0.926 249 S CB -0.210 62.974 63.200 -0.027 0.000 0.769 249 S HN 0.824 nan 8.310 nan 0.000 0.533 250 T N 0.381 114.856 114.554 -0.131 0.000 3.067 250 T HA 0.145 4.495 4.350 0.000 0.000 0.261 250 T C 0.728 175.256 174.700 -0.286 0.000 1.110 250 T CA 0.265 62.251 62.100 -0.190 0.000 1.113 250 T CB -0.919 67.876 68.868 -0.121 0.000 0.917 250 T HN 0.460 nan 8.240 nan 0.000 0.499 251 V N 1.162 120.933 119.914 -0.238 0.000 2.508 251 V HA 0.429 4.549 4.120 0.000 0.000 0.281 251 V C -2.412 173.449 176.094 -0.388 0.000 1.041 251 V CA -2.662 59.488 62.300 -0.251 0.000 1.016 251 V CB 0.220 31.956 31.823 -0.145 0.000 0.984 251 V HN 0.120 nan 8.190 nan 0.000 0.478 252 P HA 0.120 nan 4.420 nan 0.000 0.257 252 P C -0.525 176.608 177.300 -0.278 0.000 1.189 252 P CA 0.538 63.202 63.100 -0.726 0.000 0.780 252 P CB 0.393 31.834 31.700 -0.432 0.000 0.772 253 Q N 0.892 120.602 119.800 -0.150 0.000 2.445 253 Q HA 0.276 4.616 4.340 0.000 0.000 0.281 253 Q C 0.040 176.192 176.000 0.254 0.000 1.101 253 Q CA -0.969 54.877 55.803 0.071 0.000 0.833 253 Q CB 1.844 30.603 28.738 0.036 0.000 1.416 253 Q HN 0.454 nan 8.270 nan 0.000 0.451 254 Q N 0.182 120.086 119.800 0.174 0.000 2.443 254 Q HA 0.482 4.822 4.340 0.000 0.000 0.232 254 Q C -0.347 175.746 176.000 0.154 0.000 1.026 254 Q CA 0.755 56.655 55.803 0.161 0.000 0.924 254 Q CB 0.818 29.616 28.738 0.101 0.000 1.256 254 Q HN 0.798 nan 8.270 nan 0.000 0.519 255 G N 1.309 110.181 108.800 0.119 0.000 2.339 255 G HA2 -0.071 3.889 3.960 0.000 0.000 0.275 255 G HA3 -0.071 3.889 3.960 0.000 0.000 0.275 255 G C -1.446 173.502 174.900 0.080 0.000 1.323 255 G CA -0.824 44.337 45.100 0.101 0.000 0.927 255 G HN 0.541 nan 8.290 nan 0.000 0.486 256 Q N 1.168 121.022 119.800 0.090 0.000 2.300 256 Q HA 0.435 4.775 4.340 0.000 0.000 0.280 256 Q C 0.263 176.328 176.000 0.108 0.000 1.033 256 Q CA 0.989 56.844 55.803 0.088 0.000 0.903 256 Q CB 0.618 29.432 28.738 0.127 0.000 1.195 256 Q HN 0.913 nan 8.270 nan 0.000 0.386 257 T N -0.802 113.758 114.554 0.010 0.000 2.893 257 T HA 0.756 5.106 4.350 0.000 0.000 0.293 257 T C 0.172 174.714 174.700 -0.264 0.000 1.027 257 T CA -0.145 61.926 62.100 -0.049 0.000 0.988 257 T CB 1.910 70.737 68.868 -0.069 0.000 1.043 257 T HN 0.828 nan 8.240 nan 0.000 0.461 258 G N 1.139 109.604 108.800 -0.557 0.000 2.829 258 G HA2 0.093 4.053 3.960 0.000 0.000 0.628 258 G HA3 0.093 4.053 3.960 0.000 0.000 0.628 258 G C -0.274 174.219 174.900 -0.678 0.000 1.412 258 G CA 0.074 44.848 45.100 -0.543 0.000 0.864 258 G HN 2.143 nan 8.290 nan 0.000 0.544 259 Y N -0.244 119.786 120.300 -0.449 0.000 3.477 259 Y HA -0.222 4.328 4.550 0.000 0.000 0.216 259 Y C 0.592 176.379 175.900 -0.189 0.000 1.296 259 Y CA 1.833 59.779 58.100 -0.257 0.000 1.535 259 Y CB -1.748 36.609 38.460 -0.171 0.000 1.482 259 Y HN 0.892 nan 8.280 nan 0.000 0.597 260 H N -0.272 118.732 119.070 -0.108 0.000 2.569 260 H HA 0.410 4.966 4.556 0.000 0.000 0.357 260 H C -0.179 175.053 175.328 -0.160 0.000 1.153 260 H CA -0.919 55.063 56.048 -0.110 0.000 1.193 260 H CB 1.276 30.997 29.762 -0.069 0.000 1.602 260 H HN 0.329 nan 8.280 nan 0.000 0.523 261 Q N 2.838 122.633 119.800 -0.010 0.000 2.296 261 Q HA 0.183 4.523 4.340 0.000 0.000 0.262 261 Q C -0.730 175.250 176.000 -0.033 0.000 0.981 261 Q CA -0.507 55.244 55.803 -0.086 0.000 0.905 261 Q CB 0.464 29.133 28.738 -0.116 0.000 1.186 261 Q HN 0.473 nan 8.270 nan 0.000 0.399 262 R N 2.682 123.140 120.500 -0.070 0.000 2.628 262 R HA 0.382 4.722 4.340 0.000 0.000 0.288 262 R C -1.228 175.033 176.300 -0.064 0.000 0.980 262 R CA -0.615 55.471 56.100 -0.025 0.000 0.891 262 R CB 2.231 32.498 30.300 -0.054 0.000 1.188 262 R HN 0.564 nan 8.270 nan 0.000 0.450 263 T N 2.528 117.076 114.554 -0.009 0.000 2.947 263 T HA 0.236 4.586 4.350 0.000 0.000 0.337 263 T C -0.168 174.547 174.700 0.026 0.000 1.139 263 T CA -0.534 61.562 62.100 -0.007 0.000 0.992 263 T CB 0.700 69.587 68.868 0.032 0.000 1.043 263 T HN 0.232 nan 8.240 nan 0.000 0.498 264 E N 3.007 123.204 120.200 -0.006 0.000 2.180 264 E HA 0.195 4.545 4.350 0.000 0.000 0.283 264 E C -0.353 176.258 176.600 0.017 0.000 1.061 264 E CA -0.602 55.798 56.400 -0.001 0.000 0.861 264 E CB 0.808 30.488 29.700 -0.034 0.000 1.056 264 E HN 0.301 nan 8.360 nan 0.000 0.407 265 L N 3.461 124.698 121.223 0.023 0.000 2.436 265 L HA 0.054 4.394 4.340 0.000 0.000 0.265 265 L C 0.324 177.199 176.870 0.007 0.000 1.168 265 L CA 0.076 54.928 54.840 0.021 0.000 0.815 265 L CB 0.087 42.152 42.059 0.010 0.000 1.109 265 L HN 0.476 nan 8.230 nan 0.000 0.462 266 N N 1.263 119.970 118.700 0.013 0.000 2.671 266 N HA -0.195 4.545 4.740 0.000 0.000 0.261 266 N C -0.951 174.610 175.510 0.085 0.000 1.053 266 N CA 0.701 53.743 53.050 -0.013 0.000 0.732 266 N CB -0.945 37.418 38.487 -0.206 0.000 0.887 266 N HN 0.432 nan 8.380 nan 0.000 0.546 267 K N 1.099 121.598 120.400 0.165 0.000 2.240 267 K HA 0.248 4.568 4.320 0.000 0.000 0.271 267 K C 0.630 177.378 176.600 0.248 0.000 1.018 267 K CA -0.521 55.867 56.287 0.169 0.000 0.874 267 K CB 1.932 34.484 32.500 0.087 0.000 1.098 267 K HN 0.243 nan 8.250 nan 0.000 0.458 268 R N 3.355 124.007 120.500 0.254 0.000 2.389 268 R HA 0.179 4.519 4.340 0.000 0.000 0.295 268 R C -0.341 175.971 176.300 0.021 0.000 1.075 268 R CA -0.367 55.791 56.100 0.098 0.000 1.005 268 R CB 0.365 30.716 30.300 0.086 0.000 0.987 268 R HN 0.467 nan 8.270 nan 0.000 0.452 269 L N 6.798 127.990 121.223 -0.052 0.000 2.312 269 L HA 0.130 4.470 4.340 0.000 0.000 0.287 269 L C 1.238 178.077 176.870 -0.053 0.000 1.091 269 L CA -0.523 54.283 54.840 -0.056 0.000 0.846 269 L CB 0.858 42.846 42.059 -0.118 0.000 1.219 269 L HN 0.691 nan 8.230 nan 0.000 0.439 270 I N 1.020 121.582 120.570 -0.013 0.000 2.286 270 I HA -0.039 4.131 4.170 0.000 0.000 0.245 270 I C 0.623 176.737 176.117 -0.005 0.000 1.104 270 I CA 1.301 62.600 61.300 -0.001 0.000 1.397 270 I CB -0.558 37.459 38.000 0.029 0.000 1.072 270 I HN 0.685 nan 8.210 nan 0.000 0.417 271 D N -1.067 119.333 120.400 -0.001 0.000 2.706 271 D HA 0.454 5.094 4.640 0.000 0.000 0.225 271 D C -1.205 175.046 176.300 -0.082 0.000 1.241 271 D CA -0.379 53.610 54.000 -0.018 0.000 0.784 271 D CB 1.794 42.621 40.800 0.046 0.000 1.521 271 D HN -0.093 nan 8.370 nan 0.000 0.461 272 I N 2.383 122.850 120.570 -0.172 0.000 2.436 272 I HA 0.805 4.975 4.170 0.000 0.000 0.289 272 I C 0.699 176.565 176.117 -0.418 0.000 1.010 272 I CA -0.413 60.703 61.300 -0.305 0.000 1.098 272 I CB 1.869 39.733 38.000 -0.226 0.000 1.266 272 I HN 0.472 nan 8.210 nan 0.000 0.434 273 G N 4.378 112.692 108.800 -0.811 0.000 2.731 273 G HA2 0.622 4.582 3.960 0.000 0.000 0.309 273 G HA3 0.622 4.582 3.960 0.000 0.000 0.309 273 G C -1.937 172.574 174.900 -0.648 0.000 1.273 273 G CA -0.318 44.368 45.100 -0.690 0.000 0.798 273 G HN 0.529 nan 8.290 nan 0.000 0.509 274 E N -1.637 118.441 120.200 -0.203 0.000 2.366 274 E HA 0.547 4.897 4.350 0.000 0.000 0.278 274 E C 0.039 176.783 176.600 0.240 0.000 0.923 274 E CA 0.280 56.719 56.400 0.065 0.000 0.761 274 E CB 2.012 31.720 29.700 0.012 0.000 1.231 274 E HN 1.933 nan 8.360 nan 0.000 0.443 275 G N 2.562 111.511 108.800 0.250 0.000 2.378 275 G HA2 -0.152 3.808 3.960 0.000 0.000 0.198 275 G HA3 -0.152 3.808 3.960 0.000 0.000 0.198 275 G C -0.571 174.412 174.900 0.139 0.000 1.223 275 G CA 0.012 45.215 45.100 0.171 0.000 1.088 275 G HN 0.704 nan 8.290 nan 0.000 0.530 276 D N -0.281 120.156 120.400 0.062 0.000 2.501 276 D HA 0.266 4.906 4.640 0.000 0.000 0.226 276 D C 1.150 177.409 176.300 -0.068 0.000 1.198 276 D CA 0.435 54.429 54.000 -0.010 0.000 0.830 276 D CB 0.455 41.252 40.800 -0.006 0.000 1.014 276 D HN 0.508 nan 8.370 nan 0.000 0.496 277 E N 1.113 121.276 120.200 -0.063 0.000 2.153 277 E HA -0.061 4.289 4.350 0.000 0.000 0.194 277 E C -0.744 175.736 176.600 -0.199 0.000 0.988 277 E CA 1.200 57.545 56.400 -0.091 0.000 0.811 277 E CB -0.572 29.135 29.700 0.012 0.000 0.746 277 E HN 0.407 nan 8.360 nan 0.000 0.466 278 P HA 0.080 nan 4.420 nan 0.000 0.267 278 P C -0.455 176.743 177.300 -0.171 0.000 1.289 278 P CA 0.345 63.276 63.100 -0.282 0.000 0.866 278 P CB 0.420 31.851 31.700 -0.449 0.000 1.309 279 T N 0.960 115.394 114.554 -0.199 0.000 2.946 279 T HA 0.113 4.463 4.350 0.000 0.000 0.311 279 T C 0.507 174.935 174.700 -0.453 0.000 1.063 279 T CA 0.161 62.067 62.100 -0.323 0.000 1.139 279 T CB 1.061 69.808 68.868 -0.202 0.000 0.994 279 T HN -0.205 nan 8.240 nan 0.000 0.547 280 V N 2.303 121.733 119.914 -0.805 0.000 2.863 280 V HA 0.165 4.285 4.120 0.000 0.000 0.307 280 V C 0.227 176.116 176.094 -0.340 0.000 1.061 280 V CA -0.771 61.194 62.300 -0.559 0.000 1.024 280 V CB 1.581 32.982 31.823 -0.703 0.000 1.049 280 V HN 0.846 nan 8.190 nan 0.000 0.471 281 D N 3.029 123.310 120.400 -0.200 0.000 2.417 281 D HA 0.366 5.006 4.640 0.000 0.000 0.250 281 D C 0.978 177.215 176.300 -0.105 0.000 1.166 281 D CA 1.455 55.381 54.000 -0.123 0.000 0.881 281 D CB 1.150 41.906 40.800 -0.073 0.000 1.164 281 D HN 0.974 nan 8.370 nan 0.000 0.467 282 G N 1.849 110.598 108.800 -0.085 0.000 2.176 282 G HA2 -0.017 3.943 3.960 0.000 0.000 0.253 282 G HA3 -0.017 3.943 3.960 0.000 0.000 0.253 282 G C 0.655 175.521 174.900 -0.056 0.000 0.979 282 G CA 0.227 45.294 45.100 -0.055 0.000 0.641 282 G HN 1.241 nan 8.290 nan 0.000 0.530 283 G N -1.520 107.215 108.800 -0.108 0.000 2.705 283 G HA2 0.148 4.108 3.960 0.000 0.000 0.686 283 G HA3 0.148 4.108 3.960 0.000 0.000 0.686 283 G C -0.191 174.675 174.900 -0.058 0.000 1.285 283 G CA -0.219 44.830 45.100 -0.085 0.000 0.800 283 G HN 1.206 nan 8.290 nan 0.000 0.611 284 F N 0.324 120.331 119.950 0.095 0.000 2.541 284 F HA 0.306 4.833 4.527 0.000 0.000 0.378 284 F C 1.640 177.509 175.800 0.114 0.000 1.068 284 F CA -0.323 57.742 58.000 0.108 0.000 1.199 284 F CB 0.946 40.044 39.000 0.163 0.000 1.091 284 F HN 0.381 nan 8.300 nan 0.000 0.555 285 V N 5.862 125.946 119.914 0.283 0.000 2.509 285 V HA -0.132 3.988 4.120 0.000 0.000 0.297 285 V C 0.720 176.922 176.094 0.181 0.000 1.014 285 V CA 0.017 62.423 62.300 0.176 0.000 1.127 285 V CB -0.362 31.536 31.823 0.124 0.000 0.925 285 V HN 0.988 nan 8.190 nan 0.000 0.480 286 N N 2.463 121.252 118.700 0.147 0.000 2.829 286 N HA -0.236 4.504 4.740 0.000 0.000 0.250 286 N C -0.177 175.454 175.510 0.202 0.000 1.090 286 N CA 1.710 54.839 53.050 0.131 0.000 0.781 286 N CB -0.891 37.655 38.487 0.098 0.000 1.124 286 N HN 0.922 nan 8.380 nan 0.000 0.559 287 Y N -0.902 119.449 120.300 0.086 0.000 3.062 287 Y HA 0.546 5.096 4.550 0.000 0.000 0.137 287 Y C 1.275 177.233 175.900 0.096 0.000 0.889 287 Y CA 1.554 59.706 58.100 0.087 0.000 1.890 287 Y CB 0.393 38.910 38.460 0.096 0.000 1.291 287 Y HN 0.098 nan 8.280 nan 0.000 0.281 288 G N 0.411 109.319 108.800 0.181 0.000 2.398 288 G HA2 0.184 4.144 3.960 0.000 0.000 0.251 288 G HA3 0.184 4.144 3.960 0.000 0.000 0.251 288 G C -1.711 173.319 174.900 0.216 0.000 1.277 288 G CA -0.859 44.266 45.100 0.042 0.000 0.927 288 G HN 0.174 nan 8.290 nan 0.000 0.477 289 E N -0.711 119.548 120.200 0.099 0.000 2.231 289 E HA 0.542 4.892 4.350 0.000 0.000 0.277 289 E C -0.751 175.956 176.600 0.179 0.000 0.999 289 E CA -0.680 55.785 56.400 0.108 0.000 0.827 289 E CB 2.669 32.384 29.700 0.026 0.000 1.101 289 E HN 0.265 nan 8.360 nan 0.000 0.393 290 V N 2.685 122.714 119.914 0.190 0.000 2.370 290 V HA 0.229 4.349 4.120 0.000 0.000 0.279 290 V C -0.670 175.485 176.094 0.101 0.000 1.029 290 V CA -0.326 62.094 62.300 0.199 0.000 0.870 290 V CB 1.340 33.306 31.823 0.238 0.000 0.984 290 V HN 0.665 nan 8.190 nan 0.000 0.451 291 D N 3.376 123.846 120.400 0.117 0.000 2.337 291 D HA 0.602 5.242 4.640 0.000 0.000 0.238 291 D C -0.072 176.302 176.300 0.125 0.000 1.331 291 D CA 0.796 54.855 54.000 0.098 0.000 0.967 291 D CB 0.961 41.799 40.800 0.063 0.000 1.382 291 D HN 0.880 nan 8.370 nan 0.000 0.549 292 G N 2.277 111.181 108.800 0.173 0.000 2.350 292 G HA2 0.194 4.154 3.960 0.000 0.000 0.276 292 G HA3 0.194 4.154 3.960 0.000 0.000 0.276 292 G C -2.973 172.067 174.900 0.233 0.000 1.313 292 G CA -0.877 44.324 45.100 0.169 0.000 0.903 292 G HN 0.167 nan 8.290 nan 0.000 0.490 293 P HA 0.410 nan 4.420 nan 0.000 0.266 293 P C -0.939 176.475 177.300 0.191 0.000 1.215 293 P CA 0.364 63.529 63.100 0.109 0.000 0.763 293 P CB -0.110 31.639 31.700 0.082 0.000 0.806 294 Y N 0.516 120.848 120.300 0.053 0.000 2.790 294 Y HA 0.905 5.455 4.550 0.000 0.000 0.323 294 Y C -0.757 175.145 175.900 0.002 0.000 1.230 294 Y CA -1.153 56.978 58.100 0.052 0.000 1.121 294 Y CB 0.868 39.365 38.460 0.063 0.000 1.328 294 Y HN 0.130 nan 8.280 nan 0.000 0.514 295 T N 2.089 116.771 114.554 0.213 0.000 3.041 295 T HA 0.435 4.785 4.350 0.000 0.000 0.321 295 T C -1.439 173.384 174.700 0.204 0.000 1.184 295 T CA -0.629 61.506 62.100 0.058 0.000 1.050 295 T CB 1.226 70.027 68.868 -0.112 0.000 1.159 295 T HN 0.661 nan 8.240 nan 0.000 0.469 296 L N 2.932 124.252 121.223 0.162 0.000 2.276 296 L HA 0.618 4.958 4.340 0.000 0.000 0.286 296 L C -0.504 176.416 176.870 0.084 0.000 1.024 296 L CA -0.971 53.953 54.840 0.140 0.000 0.826 296 L CB 1.267 43.415 42.059 0.149 0.000 1.211 296 L HN 0.357 nan 8.230 nan 0.000 0.422 297 V N 3.556 123.523 119.914 0.090 0.000 2.394 297 V HA 0.210 4.330 4.120 0.000 0.000 0.282 297 V C 0.413 176.543 176.094 0.060 0.000 1.031 297 V CA -0.883 61.469 62.300 0.087 0.000 0.881 297 V CB 1.737 33.638 31.823 0.130 0.000 0.982 297 V HN 0.632 nan 8.190 nan 0.000 0.451 298 K N 3.700 124.137 120.400 0.062 0.000 2.472 298 K HA 0.391 4.711 4.320 0.000 0.000 0.280 298 K C 0.906 177.535 176.600 0.047 0.000 1.028 298 K CA 1.202 57.524 56.287 0.060 0.000 1.045 298 K CB -0.090 32.456 32.500 0.078 0.000 0.902 298 K HN 1.128 nan 8.250 nan 0.000 0.478 299 G N 2.650 111.472 108.800 0.036 0.000 2.562 299 G HA2 -0.293 3.667 3.960 0.000 0.000 0.250 299 G HA3 -0.293 3.667 3.960 0.000 0.000 0.250 299 G C -0.531 174.369 174.900 -0.000 0.000 1.269 299 G CA -0.118 44.993 45.100 0.019 0.000 0.919 299 G HN 0.888 nan 8.290 nan 0.000 0.574 300 S N -1.293 114.399 115.700 -0.014 0.000 2.617 300 S HA 0.710 5.180 4.470 0.000 0.000 0.269 300 S C -0.215 174.355 174.600 -0.050 0.000 1.292 300 S CA -0.093 58.086 58.200 -0.035 0.000 1.010 300 S CB 2.169 65.344 63.200 -0.040 0.000 0.944 300 S HN 1.616 nan 8.310 nan 0.000 0.536 301 V N 2.771 122.641 119.914 -0.073 0.000 2.760 301 V HA 0.485 4.605 4.120 0.000 0.000 0.309 301 V C -2.300 173.727 176.094 -0.111 0.000 1.077 301 V CA -1.884 60.355 62.300 -0.102 0.000 0.910 301 V CB 2.085 33.838 31.823 -0.118 0.000 1.008 301 V HN 0.893 nan 8.190 nan 0.000 0.424 302 P HA 0.383 nan 4.420 nan 0.000 0.269 302 P C 0.157 177.384 177.300 -0.123 0.000 1.209 302 P CA 0.892 63.919 63.100 -0.121 0.000 0.776 302 P CB 0.845 32.466 31.700 -0.131 0.000 0.876 303 G N 2.280 111.017 108.800 -0.104 0.000 2.699 303 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 303 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 303 G C -3.159 171.702 174.900 -0.065 0.000 1.301 303 G CA -0.668 44.381 45.100 -0.085 0.000 0.816 303 G HN 0.577 nan 8.290 nan 0.000 0.595 304 P HA 0.399 nan 4.420 nan 0.000 0.306 304 P C -0.645 176.641 177.300 -0.023 0.000 1.309 304 P CA -0.559 62.527 63.100 -0.023 0.000 0.759 304 P CB 0.888 32.593 31.700 0.009 0.000 1.314 305 D N -0.138 120.256 120.400 -0.010 0.000 2.382 305 D HA 0.050 4.690 4.640 0.000 0.000 0.240 305 D C 0.758 177.144 176.300 0.142 0.000 1.146 305 D CA 0.352 54.350 54.000 -0.003 0.000 0.897 305 D CB 0.359 41.193 40.800 0.057 0.000 1.197 305 D HN 0.413 nan 8.370 nan 0.000 0.432 306 K N -0.942 119.614 120.400 0.260 0.000 3.609 306 K HA -0.216 4.104 4.320 0.000 0.000 0.277 306 K C 0.673 177.458 176.600 0.309 0.000 1.196 306 K CA 0.965 57.465 56.287 0.355 0.000 1.022 306 K CB -0.659 31.985 32.500 0.240 0.000 1.292 306 K HN 0.376 nan 8.250 nan 0.000 0.484 307 R N 1.559 122.172 120.500 0.188 0.000 2.539 307 R HA 0.284 4.624 4.340 0.000 0.000 0.275 307 R C -0.373 175.980 176.300 0.089 0.000 1.077 307 R CA -0.370 55.816 56.100 0.142 0.000 1.097 307 R CB 0.493 30.816 30.300 0.038 0.000 1.018 307 R HN 0.134 nan 8.270 nan 0.000 0.483 308 L N 5.326 126.545 121.223 -0.007 0.000 2.360 308 L HA 0.211 4.551 4.340 0.000 0.000 0.276 308 L C -0.802 175.919 176.870 -0.249 0.000 1.121 308 L CA -0.131 54.523 54.840 -0.309 0.000 0.845 308 L CB 1.092 42.962 42.059 -0.316 0.000 1.143 308 L HN 0.381 nan 8.230 nan 0.000 0.452 309 V N 3.085 122.833 119.914 -0.278 0.000 2.680 309 V HA 0.689 4.809 4.120 0.000 0.000 0.309 309 V C -0.142 175.783 176.094 -0.281 0.000 1.052 309 V CA -0.963 61.163 62.300 -0.290 0.000 0.908 309 V CB 1.652 33.283 31.823 -0.321 0.000 1.001 309 V HN 0.761 nan 8.190 nan 0.000 0.431 310 R N 2.232 122.553 120.500 -0.298 0.000 2.604 310 R HA 0.689 5.029 4.340 0.000 0.000 0.287 310 R C -1.584 174.702 176.300 -0.023 0.000 0.970 310 R CA -0.408 55.651 56.100 -0.067 0.000 0.946 310 R CB 2.048 32.294 30.300 -0.090 0.000 1.127 310 R HN 0.747 nan 8.270 nan 0.000 0.473 311 F N 0.890 121.072 119.950 0.386 0.000 2.538 311 F HA 0.581 5.108 4.527 0.000 0.000 0.325 311 F C 0.587 176.649 175.800 0.436 0.000 1.066 311 F CA -0.664 57.543 58.000 0.345 0.000 0.946 311 F CB 1.570 40.669 39.000 0.165 0.000 1.199 311 F HN 0.159 nan 8.300 nan 0.000 0.473 312 R N 2.052 122.856 120.500 0.506 0.000 2.604 312 R HA 0.377 4.717 4.340 0.000 0.000 0.261 312 R C -3.481 173.047 176.300 0.380 0.000 1.080 312 R CA -1.840 54.414 56.100 0.258 0.000 0.917 312 R CB 2.462 32.422 30.300 -0.566 0.000 1.252 312 R HN 0.248 nan 8.270 nan 0.000 0.456 313 P HA 0.108 nan 4.420 nan 0.000 0.271 313 P C -0.764 176.646 177.300 0.184 0.000 1.220 313 P CA -0.019 63.289 63.100 0.346 0.000 0.768 313 P CB 0.950 32.754 31.700 0.173 0.000 0.848 314 A N 3.666 126.599 122.820 0.188 0.000 2.572 314 A HA 0.007 4.327 4.320 0.000 0.000 0.256 314 A C 1.514 179.142 177.584 0.074 0.000 1.041 314 A CA 0.274 52.384 52.037 0.121 0.000 0.790 314 A CB -0.667 18.422 19.000 0.148 0.000 0.947 314 A HN 0.575 nan 8.150 nan 0.000 0.518 315 V N 1.355 121.290 119.914 0.034 0.000 2.809 315 V HA 0.038 4.158 4.120 0.000 0.000 0.256 315 V C 0.901 177.005 176.094 0.016 0.000 1.080 315 V CA 1.493 63.804 62.300 0.019 0.000 1.102 315 V CB -1.078 30.740 31.823 -0.008 0.000 0.705 315 V HN 0.912 nan 8.190 nan 0.000 0.475 316 R N 0.140 120.647 120.500 0.012 0.000 2.855 316 R HA 0.579 4.919 4.340 0.000 0.000 0.261 316 R C -3.337 172.954 176.300 -0.015 0.000 1.826 316 R CA -1.443 54.657 56.100 -0.000 0.000 1.435 316 R CB 0.507 30.801 30.300 -0.010 0.000 1.383 316 R HN 0.244 nan 8.270 nan 0.000 0.583 317 P HA 0.316 nan 4.420 nan 0.000 0.282 317 P C -0.383 176.871 177.300 -0.077 0.000 1.249 317 P CA -0.694 62.380 63.100 -0.043 0.000 0.806 317 P CB 1.066 32.805 31.700 0.065 0.000 0.984 318 N N 0.009 118.606 118.700 -0.173 0.000 2.368 318 N HA 0.032 4.772 4.740 0.000 0.000 0.178 318 N C -0.043 175.421 175.510 -0.075 0.000 1.021 318 N CA 1.061 54.037 53.050 -0.123 0.000 0.875 318 N CB -0.016 38.381 38.487 -0.150 0.000 1.020 318 N HN 0.457 nan 8.380 nan 0.000 0.433 319 D N 0.237 120.580 120.400 -0.096 0.000 2.326 319 D HA 0.180 4.820 4.640 0.000 0.000 0.248 319 D C -0.147 176.271 176.300 0.198 0.000 1.001 319 D CA -0.387 53.655 54.000 0.071 0.000 0.961 319 D CB 1.155 42.042 40.800 0.146 0.000 1.183 319 D HN -0.143 nan 8.370 nan 0.000 0.502 320 Q N 0.685 120.584 119.800 0.165 0.000 2.261 320 Q HA 0.340 4.680 4.340 0.000 0.000 0.252 320 Q C -2.524 173.564 176.000 0.146 0.000 0.915 320 Q CA -1.416 54.468 55.803 0.135 0.000 0.915 320 Q CB 0.949 29.733 28.738 0.076 0.000 1.204 320 Q HN -0.013 nan 8.270 nan 0.000 0.421 321 P HA 0.045 nan 4.420 nan 0.000 0.263 321 P C -1.195 176.092 177.300 -0.023 0.000 1.195 321 P CA 0.289 63.381 63.100 -0.014 0.000 0.762 321 P CB 0.521 32.210 31.700 -0.019 0.000 0.799 322 R N 3.200 123.663 120.500 -0.063 0.000 2.396 322 R HA 0.314 4.654 4.340 0.000 0.000 0.292 322 R C -0.150 176.113 176.300 -0.062 0.000 1.240 322 R CA -0.406 55.672 56.100 -0.037 0.000 1.270 322 R CB 0.050 30.341 30.300 -0.014 0.000 1.108 322 R HN 0.444 nan 8.270 nan 0.000 0.573 323 L N 1.893 123.086 121.223 -0.050 0.000 2.516 323 L HA -0.022 4.318 4.340 0.000 0.000 0.288 323 L C 0.113 176.959 176.870 -0.040 0.000 1.246 323 L CA 0.216 55.026 54.840 -0.050 0.000 0.844 323 L CB 0.161 42.198 42.059 -0.037 0.000 1.106 323 L HN 0.660 nan 8.230 nan 0.000 0.509 324 D N 0.623 120.998 120.400 -0.042 0.000 2.971 324 D HA -0.145 4.495 4.640 0.000 0.000 0.212 324 D C -2.316 173.971 176.300 -0.023 0.000 1.243 324 D CA 0.071 54.051 54.000 -0.033 0.000 0.781 324 D CB -0.969 39.814 40.800 -0.028 0.000 0.894 324 D HN 0.319 nan 8.370 nan 0.000 0.392 325 P HA 0.031 nan 4.420 nan 0.000 0.269 325 P C -0.037 177.264 177.300 0.002 0.000 1.209 325 P CA -0.161 62.933 63.100 -0.009 0.000 0.776 325 P CB 0.655 32.349 31.700 -0.010 0.000 0.876 326 E N 1.689 121.895 120.200 0.010 0.000 2.290 326 E HA 0.178 4.528 4.350 0.000 0.000 0.277 326 E C -0.961 175.656 176.600 0.028 0.000 1.035 326 E CA -0.424 55.987 56.400 0.018 0.000 0.873 326 E CB 0.434 30.146 29.700 0.020 0.000 1.029 326 E HN 0.115 nan 8.360 nan 0.000 0.419 327 V N 7.133 127.065 119.914 0.031 0.000 2.333 327 V HA 0.192 4.312 4.120 0.000 0.000 0.274 327 V C 1.192 177.319 176.094 0.056 0.000 1.028 327 V CA -0.543 61.781 62.300 0.040 0.000 0.851 327 V CB 1.053 32.896 31.823 0.033 0.000 1.000 327 V HN 0.713 nan 8.190 nan 0.000 0.456 328 R N 2.827 123.374 120.500 0.078 0.000 2.112 328 R HA 0.144 4.484 4.340 0.000 0.000 0.216 328 R C -0.238 176.175 176.300 0.187 0.000 1.080 328 R CA 0.847 57.010 56.100 0.106 0.000 0.996 328 R CB 0.340 30.698 30.300 0.097 0.000 0.902 328 R HN 0.640 nan 8.270 nan 0.000 0.449 329 Y N -0.596 119.708 120.300 0.007 0.000 2.480 329 Y HA 0.295 4.845 4.550 0.000 0.000 0.329 329 Y C -1.601 174.282 175.900 -0.028 0.000 1.127 329 Y CA -1.109 56.985 58.100 -0.010 0.000 1.037 329 Y CB 1.569 40.021 38.460 -0.012 0.000 1.320 329 Y HN -0.336 nan 8.280 nan 0.000 0.446 330 V N 4.675 124.138 119.914 -0.751 0.000 2.495 330 V HA 0.456 4.576 4.120 0.000 0.000 0.298 330 V C -0.135 175.296 176.094 -1.105 0.000 1.031 330 V CA -0.773 61.142 62.300 -0.642 0.000 0.871 330 V CB 1.702 33.327 31.823 -0.330 0.000 0.988 330 V HN 0.803 nan 8.190 nan 0.000 0.432 331 S N 3.422 118.622 115.700 -0.833 0.000 2.545 331 S HA 0.310 4.780 4.470 0.000 0.000 0.275 331 S C 0.808 175.190 174.600 -0.364 0.000 1.299 331 S CA -0.475 57.337 58.200 -0.648 0.000 1.048 331 S CB 0.254 63.049 63.200 -0.674 0.000 0.938 331 S HN 0.797 nan 8.310 nan 0.000 0.496 332 N N 2.441 121.001 118.700 -0.232 0.000 2.171 332 N HA 0.044 4.784 4.740 0.000 0.000 0.212 332 N C -0.152 175.290 175.510 -0.114 0.000 1.184 332 N CA -0.146 52.799 53.050 -0.175 0.000 0.888 332 N CB 0.459 38.861 38.487 -0.141 0.000 1.038 332 N HN 0.710 nan 8.380 nan 0.000 0.517 333 E N 1.945 122.111 120.200 -0.056 0.000 2.414 333 E HA -0.013 4.337 4.350 0.000 0.000 0.263 333 E C -0.134 176.450 176.600 -0.026 0.000 1.000 333 E CA 0.128 56.524 56.400 -0.008 0.000 0.914 333 E CB 0.722 30.454 29.700 0.055 0.000 0.948 333 E HN -0.043 nan 8.360 nan 0.000 0.444 334 S N 3.437 119.121 115.700 -0.027 0.000 2.561 334 S HA -0.068 4.402 4.470 0.000 0.000 0.294 334 S C 0.745 175.348 174.600 0.005 0.000 1.294 334 S CA -0.247 57.934 58.200 -0.031 0.000 1.055 334 S CB 0.244 63.433 63.200 -0.018 0.000 0.819 334 S HN 0.537 nan 8.310 nan 0.000 0.503 335 N N 3.015 121.721 118.700 0.010 0.000 2.383 335 N HA 0.072 4.812 4.740 0.000 0.000 0.192 335 N C -0.466 175.071 175.510 0.046 0.000 1.141 335 N CA 0.359 53.441 53.050 0.054 0.000 0.851 335 N CB 0.209 38.757 38.487 0.102 0.000 0.976 335 N HN 0.640 nan 8.380 nan 0.000 0.465 336 Q N -0.080 119.738 119.800 0.029 0.000 2.368 336 Q HA 0.640 4.981 4.340 0.000 0.000 0.263 336 Q C 0.097 176.110 176.000 0.021 0.000 1.009 336 Q CA -0.636 55.182 55.803 0.025 0.000 0.818 336 Q CB 1.947 30.696 28.738 0.018 0.000 1.239 336 Q HN 0.188 nan 8.270 nan 0.000 0.464 337 G N 0.000 108.813 108.800 0.022 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.112 45.100 0.020 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925