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 2zfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGXGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.718 177.584 0.223 0.000 1.274 1 A CA 0.000 52.193 52.037 0.260 0.000 0.836 1 A CB 0.000 19.208 19.000 0.346 0.000 0.831 2 E N 1.901 122.196 120.200 0.158 0.000 2.217 2 E HA 0.385 4.730 4.350 -0.008 0.000 0.279 2 E C 0.642 177.330 176.600 0.147 0.000 1.068 2 E CA 0.074 56.561 56.400 0.146 0.000 0.882 2 E CB 0.190 29.950 29.700 0.100 0.000 1.039 2 E HN 0.661 nan 8.360 nan 0.000 0.418 3 I N 2.246 122.924 120.570 0.180 0.000 4.082 3 I HA 0.339 4.504 4.170 -0.008 0.000 0.337 3 I C -0.622 175.626 176.117 0.219 0.000 1.352 3 I CA -0.506 60.899 61.300 0.174 0.000 1.097 3 I CB 0.446 38.553 38.000 0.179 0.000 1.048 3 I HN 0.341 nan 8.210 nan 0.000 0.393 4 Y N 1.742 122.079 120.300 0.061 0.000 2.436 4 Y HA 0.567 5.112 4.550 -0.008 0.000 0.327 4 Y C -1.757 174.169 175.900 0.044 0.000 1.138 4 Y CA -1.055 57.070 58.100 0.042 0.000 1.042 4 Y CB 1.439 39.919 38.460 0.032 0.000 1.302 4 Y HN 0.086 nan 8.280 nan 0.000 0.439 5 N N 5.624 124.068 118.700 -0.426 0.000 2.747 5 N HA 0.271 5.006 4.740 -0.008 0.000 0.262 5 N C -2.129 173.146 175.510 -0.392 0.000 1.261 5 N CA -0.359 52.539 53.050 -0.253 0.000 0.809 5 N CB 1.111 39.546 38.487 -0.087 0.000 1.450 5 N HN 0.794 nan 8.380 nan 0.000 0.560 6 K N 1.623 121.775 120.400 -0.414 0.000 2.557 6 K HA 0.255 4.570 4.320 -0.008 0.000 0.261 6 K C -1.202 175.366 176.600 -0.053 0.000 0.932 6 K CA -0.355 55.762 56.287 -0.283 0.000 0.829 6 K CB 0.925 33.148 32.500 -0.462 0.000 1.358 6 K HN 0.263 nan 8.250 nan 0.000 0.430 7 D N 2.311 122.702 120.400 -0.015 0.000 2.686 7 D HA -0.185 4.450 4.640 -0.008 0.000 0.235 7 D C 0.533 176.869 176.300 0.059 0.000 1.160 7 D CA 2.034 56.054 54.000 0.034 0.000 0.645 7 D CB -1.222 39.613 40.800 0.059 0.000 1.039 7 D HN 1.054 nan 8.370 nan 0.000 0.423 8 G N -0.242 108.586 108.800 0.047 0.000 2.160 8 G HA2 -0.365 3.590 3.960 -0.008 0.000 0.251 8 G HA3 -0.365 3.590 3.960 -0.008 0.000 0.251 8 G C 0.089 175.045 174.900 0.094 0.000 1.008 8 G CA 0.438 45.575 45.100 0.062 0.000 0.724 8 G HN 0.674 nan 8.290 nan 0.000 0.514 9 N N 0.061 118.836 118.700 0.126 0.000 2.249 9 N HA 0.610 5.344 4.740 -0.008 0.000 0.296 9 N C -0.554 175.088 175.510 0.220 0.000 1.051 9 N CA -0.647 52.511 53.050 0.180 0.000 0.815 9 N CB 1.093 39.711 38.487 0.219 0.000 1.487 9 N HN 0.521 nan 8.380 nan 0.000 0.475 10 K N 0.817 121.335 120.400 0.198 0.000 2.422 10 K HA 0.726 5.041 4.320 -0.008 0.000 0.251 10 K C -1.556 175.175 176.600 0.219 0.000 0.933 10 K CA -0.842 55.570 56.287 0.208 0.000 0.798 10 K CB 1.851 34.426 32.500 0.125 0.000 1.238 10 K HN 0.139 nan 8.250 nan 0.000 0.428 11 V N 1.759 121.823 119.914 0.250 0.000 2.531 11 V HA 0.218 4.333 4.120 -0.008 0.000 0.301 11 V C -1.139 175.090 176.094 0.225 0.000 1.034 11 V CA -0.735 61.691 62.300 0.211 0.000 0.865 11 V CB 1.668 33.573 31.823 0.137 0.000 0.995 11 V HN 0.885 nan 8.190 nan 0.000 0.424 12 D N 4.013 124.563 120.400 0.251 0.000 2.329 12 D HA 0.381 5.016 4.640 -0.008 0.000 0.232 12 D C -0.919 175.600 176.300 0.366 0.000 1.088 12 D CA -0.318 53.847 54.000 0.275 0.000 0.835 12 D CB 1.876 42.816 40.800 0.234 0.000 1.078 12 D HN 0.404 nan 8.370 nan 0.000 0.495 13 L N 6.569 127.998 121.223 0.344 0.000 2.272 13 L HA 0.392 4.727 4.340 -0.008 0.000 0.289 13 L C -1.254 175.832 176.870 0.359 0.000 1.032 13 L CA -0.497 54.553 54.840 0.351 0.000 0.810 13 L CB 0.481 42.747 42.059 0.345 0.000 1.205 13 L HN 0.326 nan 8.230 nan 0.000 0.422 14 Y N 3.100 123.410 120.300 0.017 0.000 2.634 14 Y HA 1.031 5.576 4.550 -0.008 0.000 0.340 14 Y C -0.027 175.425 175.900 -0.746 0.000 1.058 14 Y CA -0.587 57.232 58.100 -0.469 0.000 1.081 14 Y CB 1.609 39.910 38.460 -0.265 0.000 1.295 14 Y HN 0.761 nan 8.280 nan 0.000 0.487 15 G N 0.803 108.944 108.800 -1.099 0.000 2.321 15 G HA2 0.516 4.471 3.960 -0.008 0.000 0.296 15 G HA3 0.516 4.471 3.960 -0.008 0.000 0.296 15 G C -2.267 172.411 174.900 -0.371 0.000 1.287 15 G CA -0.933 43.827 45.100 -0.567 0.000 0.846 15 G HN 1.071 nan 8.290 nan 0.000 0.508 16 K N -1.777 118.619 120.400 -0.006 0.000 2.587 16 K HA 0.780 5.095 4.320 -0.008 0.000 0.276 16 K C -1.178 175.498 176.600 0.126 0.000 0.956 16 K CA -0.727 55.611 56.287 0.084 0.000 0.857 16 K CB 1.981 34.488 32.500 0.012 0.000 1.431 16 K HN 1.631 nan 8.250 nan 0.000 0.420 17 A N 1.638 124.548 122.820 0.150 0.000 2.319 17 A HA 0.591 4.906 4.320 -0.008 0.000 0.310 17 A C -1.074 176.482 177.584 -0.047 0.000 1.152 17 A CA -0.770 51.301 52.037 0.057 0.000 0.783 17 A CB 1.297 20.374 19.000 0.128 0.000 1.184 17 A HN 0.375 nan 8.150 nan 0.000 0.474 18 V N 2.857 122.621 119.914 -0.251 0.000 2.304 18 V HA 0.522 4.637 4.120 -0.008 0.000 0.278 18 V C 0.882 176.852 176.094 -0.207 0.000 1.018 18 V CA -0.312 61.804 62.300 -0.307 0.000 0.814 18 V CB 1.290 32.694 31.823 -0.698 0.000 1.021 18 V HN 1.073 nan 8.190 nan 0.000 0.440 19 G N 4.516 113.257 108.800 -0.098 0.000 2.358 19 G HA2 0.529 4.484 3.960 -0.008 0.000 0.273 19 G HA3 0.529 4.484 3.960 -0.008 0.000 0.273 19 G C -1.045 173.829 174.900 -0.043 0.000 1.215 19 G CA -0.046 45.024 45.100 -0.050 0.000 0.910 19 G HN 0.566 nan 8.290 nan 0.000 0.467 20 L N 2.062 123.289 121.223 0.005 0.000 2.493 20 L HA 0.680 5.015 4.340 -0.008 0.000 0.265 20 L C -1.230 175.684 176.870 0.073 0.000 0.954 20 L CA -0.910 53.963 54.840 0.054 0.000 0.844 20 L CB 2.305 44.431 42.059 0.110 0.000 1.302 20 L HN 0.696 nan 8.230 nan 0.000 0.405 21 H N 2.932 122.023 119.070 0.035 0.000 2.771 21 H HA 0.667 5.218 4.556 -0.008 0.000 0.361 21 H C -1.733 173.633 175.328 0.063 0.000 1.108 21 H CA -0.375 55.617 56.048 -0.093 0.000 1.201 21 H CB 1.406 31.029 29.762 -0.231 0.000 1.681 21 H HN 0.489 nan 8.280 nan 0.000 0.534 22 Y N 3.876 123.914 120.300 -0.436 0.000 2.377 22 Y HA 0.327 4.872 4.550 -0.008 0.000 0.339 22 Y C -0.917 174.816 175.900 -0.279 0.000 1.011 22 Y CA -1.285 56.740 58.100 -0.125 0.000 1.093 22 Y CB 0.735 39.192 38.460 -0.004 0.000 1.201 22 Y HN 0.500 nan 8.280 nan 0.000 0.455 23 F N 1.584 121.744 119.950 0.350 0.000 2.402 23 F HA 0.604 5.125 4.527 -0.009 0.000 0.355 23 F C 0.116 176.021 175.800 0.176 0.000 1.123 23 F CA -0.364 57.787 58.000 0.251 0.000 1.021 23 F CB 1.541 40.660 39.000 0.197 0.000 1.160 23 F HN 0.220 nan 8.300 nan 0.000 0.451 24 S N 1.510 117.379 115.700 0.281 0.000 2.588 24 S HA 0.505 4.970 4.470 -0.008 0.000 0.275 24 S C -0.861 173.835 174.600 0.161 0.000 1.130 24 S CA -1.409 56.909 58.200 0.196 0.000 0.855 24 S CB 2.127 65.418 63.200 0.152 0.000 1.116 24 S HN 0.574 nan 8.310 nan 0.000 0.472 25 K N 0.598 121.075 120.400 0.127 0.000 2.276 25 K HA 0.624 4.939 4.320 -0.008 0.000 0.259 25 K C 0.724 177.375 176.600 0.085 0.000 1.001 25 K CA 0.002 56.350 56.287 0.103 0.000 0.927 25 K CB -0.313 32.238 32.500 0.085 0.000 0.969 25 K HN 1.025 nan 8.250 nan 0.000 0.490 29 E N 0.607 120.817 120.200 0.018 0.000 2.150 29 E HA -0.063 4.281 4.350 -0.008 0.000 0.193 29 E C 1.466 178.062 176.600 -0.007 0.000 0.985 29 E CA 0.743 57.142 56.400 -0.003 0.000 0.814 29 E CB -0.062 29.632 29.700 -0.010 0.000 0.752 29 E HN 0.520 nan 8.360 nan 0.000 0.466 30 N N 0.598 119.304 118.700 0.011 0.000 2.276 30 N HA -0.023 4.712 4.740 -0.008 0.000 0.212 30 N C -0.468 175.060 175.510 0.031 0.000 1.127 30 N CA -0.065 52.994 53.050 0.015 0.000 0.834 30 N CB 0.381 38.885 38.487 0.027 0.000 1.014 30 N HN 0.020 nan 8.380 nan 0.000 0.491 31 S N -1.234 114.485 115.700 0.031 0.000 2.704 31 S HA 0.144 4.609 4.470 -0.008 0.000 0.305 31 S C 0.810 175.431 174.600 0.034 0.000 1.107 31 S CA -0.778 57.453 58.200 0.052 0.000 0.993 31 S CB 0.976 64.218 63.200 0.071 0.000 1.110 31 S HN 0.229 nan 8.310 nan 0.000 0.534 32 Y N 1.561 121.798 120.300 -0.105 0.000 2.114 32 Y HA 0.099 4.644 4.550 -0.008 0.000 0.284 32 Y C 2.009 177.795 175.900 -0.190 0.000 1.143 32 Y CA 2.337 60.325 58.100 -0.188 0.000 1.135 32 Y CB -0.798 37.453 38.460 -0.347 0.000 0.980 32 Y HN 0.802 nan 8.280 nan 0.000 0.499 33 G N -1.514 107.195 108.800 -0.152 0.000 2.848 33 G HA2 0.437 4.392 3.960 -0.008 0.000 0.213 33 G HA3 0.437 4.392 3.960 -0.008 0.000 0.213 33 G C 0.434 175.468 174.900 0.224 0.000 1.101 33 G CA 0.375 45.425 45.100 -0.082 0.000 0.778 33 G HN 0.914 nan 8.290 nan 0.000 0.536 34 G N -0.313 108.581 108.800 0.158 0.000 2.566 34 G HA2 -0.101 3.854 3.960 -0.008 0.000 0.599 34 G HA3 -0.101 3.854 3.960 -0.008 0.000 0.599 34 G C -1.193 173.830 174.900 0.205 0.000 1.292 34 G CA -0.167 45.028 45.100 0.158 0.000 0.922 34 G HN 0.588 nan 8.290 nan 0.000 0.514 35 N N 0.211 118.965 118.700 0.090 0.000 2.225 35 N HA 0.655 5.390 4.740 -0.008 0.000 0.298 35 N C 0.208 175.637 175.510 -0.134 0.000 1.076 35 N CA 0.905 53.972 53.050 0.028 0.000 0.792 35 N CB 1.956 40.472 38.487 0.048 0.000 1.498 35 N HN 2.467 nan 8.380 nan 0.000 0.474 36 G N 1.850 110.423 108.800 -0.379 0.000 2.409 36 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.421 36 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.421 36 G C -1.300 173.040 174.900 -0.934 0.000 1.259 36 G CA -0.734 44.016 45.100 -0.583 0.000 1.011 36 G HN 0.665 nan 8.290 nan 0.000 0.497 37 D N 0.074 120.150 120.400 -0.540 0.000 2.425 37 D HA 0.495 5.130 4.640 -0.008 0.000 0.247 37 D C 1.327 177.436 176.300 -0.319 0.000 1.147 37 D CA 0.154 53.958 54.000 -0.326 0.000 0.879 37 D CB 0.408 41.154 40.800 -0.091 0.000 1.179 37 D HN 0.331 nan 8.370 nan 0.000 0.456 38 M N 2.117 121.542 119.600 -0.292 0.000 2.511 38 M HA 0.080 4.555 4.480 -0.008 0.000 0.387 38 M C 0.020 176.306 176.300 -0.024 0.000 1.112 38 M CA -0.291 54.841 55.300 -0.281 0.000 0.921 38 M CB -0.292 31.905 32.600 -0.672 0.000 1.501 38 M HN 0.234 nan 8.290 nan 0.000 0.538 39 T N 2.848 117.402 114.554 0.001 0.000 2.939 39 T HA 0.120 4.465 4.350 -0.008 0.000 0.312 39 T C -0.413 174.382 174.700 0.158 0.000 1.064 39 T CA 0.932 63.061 62.100 0.047 0.000 1.136 39 T CB -0.040 68.835 68.868 0.013 0.000 1.035 39 T HN 0.427 nan 8.240 nan 0.000 0.538 40 Y N -0.682 119.636 120.300 0.029 0.000 2.705 40 Y HA 0.752 5.297 4.550 -0.009 0.000 0.332 40 Y C -0.947 175.013 175.900 0.099 0.000 1.221 40 Y CA -1.778 56.357 58.100 0.058 0.000 1.059 40 Y CB 0.805 39.283 38.460 0.030 0.000 1.298 40 Y HN 0.740 nan 8.280 nan 0.000 0.459 41 A N 1.730 124.708 122.820 0.263 0.000 2.469 41 A HA 0.946 5.261 4.320 -0.008 0.000 0.299 41 A C -1.274 176.533 177.584 0.372 0.000 1.098 41 A CA -1.211 50.947 52.037 0.202 0.000 0.737 41 A CB 1.862 20.983 19.000 0.202 0.000 1.312 41 A HN 0.668 nan 8.150 nan 0.000 0.414 42 R N -0.202 120.456 120.500 0.263 0.000 2.750 42 R HA 0.748 5.083 4.340 -0.008 0.000 0.281 42 R C -1.934 174.444 176.300 0.130 0.000 0.972 42 R CA -0.727 55.490 56.100 0.195 0.000 0.912 42 R CB 1.788 32.166 30.300 0.128 0.000 1.187 42 R HN 0.623 nan 8.270 nan 0.000 0.464 43 L N -0.181 121.061 121.223 0.032 0.000 2.455 43 L HA 0.797 5.132 4.340 -0.008 0.000 0.264 43 L C -0.757 175.810 176.870 -0.504 0.000 0.968 43 L CA -0.091 54.704 54.840 -0.075 0.000 0.827 43 L CB 2.430 44.657 42.059 0.281 0.000 1.317 43 L HN 0.786 nan 8.230 nan 0.000 0.407 44 G N 2.311 110.648 108.800 -0.772 0.000 2.660 44 G HA2 0.617 4.572 3.960 -0.008 0.000 0.290 44 G HA3 0.617 4.572 3.960 -0.008 0.000 0.290 44 G C -1.945 172.653 174.900 -0.504 0.000 1.432 44 G CA -0.491 44.032 45.100 -0.961 0.000 0.807 44 G HN 0.666 nan 8.290 nan 0.000 0.485 45 F N -0.935 119.012 119.950 -0.005 0.000 2.563 45 F HA 0.882 5.404 4.527 -0.008 0.000 0.316 45 F C -0.539 175.439 175.800 0.296 0.000 1.076 45 F CA -1.608 56.499 58.000 0.178 0.000 0.921 45 F CB 2.199 41.313 39.000 0.190 0.000 1.209 45 F HN 0.288 nan 8.300 nan 0.000 0.462 46 K N 2.196 122.938 120.400 0.570 0.000 2.545 46 K HA 0.626 4.941 4.320 -0.008 0.000 0.252 46 K C -0.640 176.170 176.600 0.350 0.000 0.948 46 K CA -0.864 55.652 56.287 0.381 0.000 0.827 46 K CB 2.182 34.819 32.500 0.228 0.000 1.128 46 K HN 1.066 nan 8.250 nan 0.000 0.429 47 G N 1.621 110.629 108.800 0.347 0.000 2.453 47 G HA2 0.503 4.458 3.960 -0.008 0.000 0.323 47 G HA3 0.503 4.458 3.960 -0.008 0.000 0.323 47 G C -1.375 173.667 174.900 0.237 0.000 1.198 47 G CA -0.307 44.942 45.100 0.249 0.000 0.959 47 G HN 0.544 nan 8.290 nan 0.000 0.482 48 E N -0.229 120.089 120.200 0.197 0.000 2.291 48 E HA 0.471 4.816 4.350 -0.008 0.000 0.276 48 E C -1.562 175.136 176.600 0.163 0.000 0.896 48 E CA -0.598 55.923 56.400 0.201 0.000 0.774 48 E CB 2.297 32.094 29.700 0.162 0.000 1.227 48 E HN 0.428 nan 8.360 nan 0.000 0.413 49 T N 2.935 117.586 114.554 0.162 0.000 2.807 49 T HA 0.233 4.578 4.350 -0.008 0.000 0.279 49 T C -0.834 173.940 174.700 0.123 0.000 0.993 49 T CA -0.571 61.607 62.100 0.130 0.000 0.970 49 T CB 1.424 70.360 68.868 0.113 0.000 0.950 49 T HN 0.423 nan 8.240 nan 0.000 0.441 50 Q N 4.814 124.674 119.800 0.101 0.000 2.369 50 Q HA 0.378 4.713 4.340 -0.008 0.000 0.247 50 Q C 0.739 176.790 176.000 0.085 0.000 1.083 50 Q CA 0.099 55.955 55.803 0.089 0.000 0.905 50 Q CB -0.046 28.733 28.738 0.067 0.000 1.305 50 Q HN 0.803 nan 8.270 nan 0.000 0.465 51 I N 2.331 122.960 120.570 0.098 0.000 2.233 51 I HA -0.099 4.066 4.170 -0.008 0.000 0.243 51 I C 0.504 176.671 176.117 0.084 0.000 1.093 51 I CA 0.765 62.120 61.300 0.093 0.000 1.380 51 I CB -0.102 37.962 38.000 0.107 0.000 1.067 51 I HN 0.681 nan 8.210 nan 0.000 0.413 52 N N -2.110 116.644 118.700 0.090 0.000 3.344 52 N HA 0.057 4.792 4.740 -0.008 0.000 0.296 52 N C 0.447 175.992 175.510 0.059 0.000 1.571 52 N CA -0.074 53.022 53.050 0.075 0.000 0.844 52 N CB 0.419 38.959 38.487 0.090 0.000 1.718 52 N HN -0.136 nan 8.380 nan 0.000 0.589 53 S N -1.829 113.896 115.700 0.041 0.000 2.442 53 S HA -0.111 4.354 4.470 -0.008 0.000 0.236 53 S C 0.265 174.856 174.600 -0.015 0.000 1.007 53 S CA 1.301 59.510 58.200 0.015 0.000 0.965 53 S CB -0.431 62.775 63.200 0.009 0.000 0.773 53 S HN 0.581 nan 8.310 nan 0.000 0.504 54 D N 0.056 120.437 120.400 -0.031 0.000 2.423 54 D HA 0.308 4.943 4.640 -0.008 0.000 0.208 54 D C -0.270 175.962 176.300 -0.114 0.000 1.068 54 D CA 0.062 53.958 54.000 -0.172 0.000 0.860 54 D CB 0.400 40.966 40.800 -0.390 0.000 0.992 54 D HN 0.339 nan 8.370 nan 0.000 0.504 55 L N 1.510 122.783 121.223 0.084 0.000 2.333 55 L HA 0.374 4.709 4.340 -0.008 0.000 0.280 55 L C -0.532 176.440 176.870 0.170 0.000 1.004 55 L CA -0.235 54.737 54.840 0.219 0.000 0.820 55 L CB 1.761 44.018 42.059 0.330 0.000 1.247 55 L HN -0.151 nan 8.230 nan 0.000 0.416 56 T N 1.328 116.000 114.554 0.195 0.000 2.863 56 T HA 0.875 5.220 4.350 -0.008 0.000 0.285 56 T C -0.016 174.840 174.700 0.260 0.000 1.009 56 T CA -0.491 61.730 62.100 0.202 0.000 0.989 56 T CB 1.649 70.632 68.868 0.191 0.000 1.004 56 T HN 0.824 nan 8.240 nan 0.000 0.455 57 G N 1.331 110.264 108.800 0.221 0.000 2.417 57 G HA2 0.699 4.654 3.960 -0.008 0.000 0.334 57 G HA3 0.699 4.654 3.960 -0.008 0.000 0.334 57 G C -1.433 173.627 174.900 0.265 0.000 1.150 57 G CA -1.107 44.098 45.100 0.175 0.000 0.923 57 G HN 0.975 nan 8.290 nan 0.000 0.485 58 Y N -1.390 119.001 120.300 0.151 0.000 2.638 58 Y HA 0.820 5.365 4.550 -0.008 0.000 0.335 58 Y C -0.096 175.895 175.900 0.151 0.000 1.155 58 Y CA -1.381 56.809 58.100 0.150 0.000 1.046 58 Y CB 1.407 39.963 38.460 0.159 0.000 1.303 58 Y HN 0.950 nan 8.280 nan 0.000 0.460 59 G N 0.806 109.783 108.800 0.296 0.000 2.720 59 G HA2 0.535 4.490 3.960 -0.008 0.000 0.295 59 G HA3 0.535 4.490 3.960 -0.008 0.000 0.295 59 G C -2.491 172.452 174.900 0.071 0.000 1.437 59 G CA -0.968 44.217 45.100 0.142 0.000 0.886 59 G HN 0.873 nan 8.290 nan 0.000 0.509 60 Q N -0.241 119.348 119.800 -0.351 0.000 2.353 60 Q HA 0.573 4.908 4.340 -0.008 0.000 0.275 60 Q C -2.263 173.377 176.000 -0.600 0.000 1.029 60 Q CA -0.950 54.560 55.803 -0.488 0.000 0.848 60 Q CB 2.829 31.202 28.738 -0.608 0.000 1.390 60 Q HN 0.707 nan 8.270 nan 0.000 0.401 61 W N 3.233 123.954 121.300 -0.966 0.000 3.138 61 W HA 0.603 5.258 4.660 -0.008 0.000 0.331 61 W C -1.909 174.298 176.519 -0.520 0.000 1.166 61 W CA -0.315 56.573 57.345 -0.763 0.000 1.212 61 W CB 1.657 30.531 29.460 -0.976 0.000 1.399 61 W HN 0.708 nan 8.180 nan 0.000 0.514 62 E N 4.757 124.262 120.200 -1.158 0.000 2.304 62 E HA 0.332 4.677 4.350 -0.008 0.000 0.277 62 E C -2.365 173.573 176.600 -1.104 0.000 0.898 62 E CA -0.774 55.016 56.400 -1.016 0.000 0.764 62 E CB 2.146 31.620 29.700 -0.375 0.000 1.216 62 E HN 0.522 nan 8.360 nan 0.000 0.419 63 Y N 2.814 122.422 120.300 -1.155 0.000 2.499 63 Y HA 0.443 4.988 4.550 -0.008 0.000 0.347 63 Y C -1.083 174.468 175.900 -0.581 0.000 0.987 63 Y CA -0.884 56.696 58.100 -0.866 0.000 1.044 63 Y CB 1.922 39.829 38.460 -0.922 0.000 1.245 63 Y HN 0.606 nan 8.280 nan 0.000 0.461 64 N N 3.445 121.665 118.700 -0.800 0.000 2.446 64 N HA 0.370 5.105 4.740 -0.008 0.000 0.265 64 N C -2.109 173.167 175.510 -0.390 0.000 0.975 64 N CA -0.278 52.515 53.050 -0.428 0.000 0.928 64 N CB 0.434 38.674 38.487 -0.412 0.000 1.160 64 N HN 0.379 nan 8.380 nan 0.000 0.495 65 F N 2.145 122.196 119.950 0.168 0.000 2.361 65 F HA 0.347 4.869 4.527 -0.008 0.000 0.364 65 F C 0.547 176.437 175.800 0.151 0.000 1.117 65 F CA -0.788 57.336 58.000 0.207 0.000 1.071 65 F CB 1.183 40.314 39.000 0.218 0.000 1.188 65 F HN 0.230 nan 8.300 nan 0.000 0.464 66 Q N 1.655 121.600 119.800 0.243 0.000 2.364 66 Q HA 0.209 4.544 4.340 -0.008 0.000 0.267 66 Q C 1.009 177.116 176.000 0.178 0.000 0.999 66 Q CA 0.231 56.142 55.803 0.179 0.000 0.886 66 Q CB 1.405 30.189 28.738 0.076 0.000 1.243 66 Q HN 0.946 nan 8.270 nan 0.000 0.415 67 G N 1.599 110.487 108.800 0.147 0.000 3.324 67 G HA2 -0.067 3.888 3.960 -0.008 0.000 0.251 67 G HA3 -0.067 3.888 3.960 -0.008 0.000 0.251 67 G C 0.431 175.362 174.900 0.051 0.000 1.072 67 G CA -0.206 44.950 45.100 0.094 0.000 0.787 67 G HN 0.604 nan 8.290 nan 0.000 0.537 68 N N 0.150 118.873 118.700 0.039 0.000 2.275 68 N HA 0.115 4.850 4.740 -0.008 0.000 0.236 68 N C -0.533 174.976 175.510 -0.002 0.000 1.154 68 N CA -0.605 52.445 53.050 0.000 0.000 0.866 68 N CB 0.006 38.469 38.487 -0.040 0.000 1.093 68 N HN -0.065 nan 8.380 nan 0.000 0.515 69 N N 0.229 118.940 118.700 0.019 0.000 2.443 69 N HA 0.219 4.954 4.740 -0.008 0.000 0.293 69 N C 0.027 175.548 175.510 0.018 0.000 1.159 69 N CA -0.385 52.675 53.050 0.017 0.000 0.904 69 N CB 1.870 40.377 38.487 0.032 0.000 1.214 69 N HN 0.319 nan 8.380 nan 0.000 0.513 70 S N -0.250 115.458 115.700 0.013 0.000 2.641 70 S HA 0.167 4.632 4.470 -0.008 0.000 0.261 70 S C 0.629 175.240 174.600 0.018 0.000 1.257 70 S CA -0.239 57.969 58.200 0.013 0.000 0.983 70 S CB 0.655 63.859 63.200 0.008 0.000 0.990 70 S HN 0.515 nan 8.310 nan 0.000 0.572 71 E N 0.060 120.269 120.200 0.015 0.000 2.476 71 E HA 0.177 4.522 4.350 -0.008 0.000 0.191 71 E C 1.105 177.713 176.600 0.015 0.000 1.064 71 E CA 0.083 56.492 56.400 0.016 0.000 0.866 71 E CB -0.055 29.651 29.700 0.010 0.000 0.952 71 E HN 0.710 nan 8.360 nan 0.000 0.492 72 G N 0.767 109.574 108.800 0.013 0.000 2.829 72 G HA2 0.255 4.210 3.960 -0.008 0.000 0.173 72 G HA3 0.255 4.210 3.960 -0.008 0.000 0.173 72 G C 1.064 175.972 174.900 0.013 0.000 1.476 72 G CA 0.218 45.325 45.100 0.011 0.000 1.072 72 G HN 0.152 nan 8.290 nan 0.000 0.577 73 A N 0.125 122.951 122.820 0.010 0.000 2.019 73 A HA -0.026 4.289 4.320 -0.008 0.000 0.219 73 A C 1.788 179.379 177.584 0.012 0.000 1.164 73 A CA 2.188 54.231 52.037 0.010 0.000 0.644 73 A CB -0.452 18.551 19.000 0.006 0.000 0.805 73 A HN 0.607 nan 8.150 nan 0.000 0.449 74 D N -0.441 119.965 120.400 0.011 0.000 2.328 74 D HA 0.279 4.914 4.640 -0.008 0.000 0.226 74 D C 1.438 177.750 176.300 0.020 0.000 1.066 74 D CA 0.702 54.708 54.000 0.010 0.000 0.861 74 D CB -0.158 40.643 40.800 0.003 0.000 0.912 74 D HN 0.318 nan 8.370 nan 0.000 0.521 75 A N 0.863 123.700 122.820 0.029 0.000 1.986 75 A HA -0.223 4.092 4.320 -0.008 0.000 0.220 75 A C 2.105 179.729 177.584 0.067 0.000 1.171 75 A CA 1.255 53.320 52.037 0.046 0.000 0.640 75 A CB -0.259 18.770 19.000 0.048 0.000 0.811 75 A HN 0.120 nan 8.150 nan 0.000 0.451 76 Q N -0.232 119.603 119.800 0.059 0.000 2.319 76 Q HA 0.059 4.394 4.340 -0.008 0.000 0.202 76 Q C -0.039 175.984 176.000 0.040 0.000 0.896 76 Q CA 0.233 56.080 55.803 0.072 0.000 0.942 76 Q CB -0.371 28.408 28.738 0.069 0.000 1.083 76 Q HN 0.534 nan 8.270 nan 0.000 0.510 77 T N 0.989 115.555 114.554 0.019 0.000 2.831 77 T HA 0.215 4.560 4.350 -0.008 0.000 0.291 77 T C 1.155 175.841 174.700 -0.023 0.000 0.981 77 T CA 1.131 63.226 62.100 -0.008 0.000 1.174 77 T CB 0.341 69.201 68.868 -0.014 0.000 0.929 77 T HN 0.574 nan 8.240 nan 0.000 0.532 78 G N 3.590 112.357 108.800 -0.055 0.000 2.179 78 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.260 78 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.260 78 G C 0.111 174.930 174.900 -0.135 0.000 0.977 78 G CA -0.451 44.591 45.100 -0.096 0.000 0.641 78 G HN 0.662 nan 8.290 nan 0.000 0.533 79 N N 1.539 120.179 118.700 -0.100 0.000 2.514 79 N HA 0.585 5.320 4.740 -0.008 0.000 0.277 79 N C 0.231 175.528 175.510 -0.354 0.000 1.126 79 N CA 0.369 53.312 53.050 -0.178 0.000 0.978 79 N CB 1.103 39.629 38.487 0.065 0.000 1.106 79 N HN 0.769 nan 8.380 nan 0.000 0.461 80 K N -0.850 119.047 120.400 -0.839 0.000 2.625 80 K HA 0.269 4.584 4.320 -0.008 0.000 0.284 80 K C -1.376 174.487 176.600 -1.229 0.000 0.984 80 K CA -0.681 55.143 56.287 -0.772 0.000 0.865 80 K CB 0.268 32.514 32.500 -0.424 0.000 1.468 80 K HN 0.218 nan 8.250 nan 0.000 0.407 81 T N 2.242 116.435 114.554 -0.601 0.000 2.814 81 T HA 0.197 4.542 4.350 -0.008 0.000 0.297 81 T C 1.151 175.636 174.700 -0.358 0.000 0.956 81 T CA -0.140 61.758 62.100 -0.337 0.000 1.123 81 T CB 0.665 69.594 68.868 0.103 0.000 0.902 81 T HN 0.457 nan 8.240 nan 0.000 0.528 82 R N 2.249 122.499 120.500 -0.417 0.000 2.090 82 R HA 0.310 4.645 4.340 -0.008 0.000 0.219 82 R C 0.194 176.326 176.300 -0.280 0.000 1.100 82 R CA 0.664 56.556 56.100 -0.348 0.000 0.991 82 R CB 0.208 30.305 30.300 -0.337 0.000 0.893 82 R HN 0.450 nan 8.270 nan 0.000 0.443 83 L N -0.740 120.339 121.223 -0.241 0.000 2.409 83 L HA 0.675 5.010 4.340 -0.008 0.000 0.262 83 L C -1.389 175.453 176.870 -0.047 0.000 0.992 83 L CA -1.075 53.714 54.840 -0.084 0.000 0.817 83 L CB 2.453 44.520 42.059 0.014 0.000 1.350 83 L HN -0.024 nan 8.230 nan 0.000 0.411 84 A N 3.185 126.055 122.820 0.084 0.000 2.538 84 A HA 0.682 4.997 4.320 -0.008 0.000 0.293 84 A C -1.276 176.385 177.584 0.127 0.000 1.065 84 A CA -0.361 51.720 52.037 0.072 0.000 0.936 84 A CB 0.398 19.499 19.000 0.169 0.000 1.481 84 A HN 0.609 nan 8.150 nan 0.000 0.394 85 F N -0.274 119.699 119.950 0.040 0.000 2.686 85 F HA 0.959 5.481 4.527 -0.008 0.000 0.311 85 F C -0.318 175.525 175.800 0.071 0.000 1.128 85 F CA -0.783 57.230 58.000 0.021 0.000 0.946 85 F CB 1.163 40.152 39.000 -0.019 0.000 1.336 85 F HN 1.002 nan 8.300 nan 0.000 0.457 86 A N 0.458 123.436 122.820 0.265 0.000 2.515 86 A HA 1.017 5.332 4.320 -0.008 0.000 0.296 86 A C -0.648 176.920 177.584 -0.027 0.000 1.094 86 A CA -0.376 51.714 52.037 0.087 0.000 0.718 86 A CB 1.476 20.518 19.000 0.069 0.000 1.307 86 A HN 2.022 nan 8.150 nan 0.000 0.408 87 G N -0.757 107.759 108.800 -0.473 0.000 2.600 87 G HA2 0.605 4.560 3.960 -0.008 0.000 0.293 87 G HA3 0.605 4.560 3.960 -0.008 0.000 0.293 87 G C -1.968 172.547 174.900 -0.642 0.000 1.408 87 G CA -0.596 44.144 45.100 -0.600 0.000 0.782 87 G HN 0.839 nan 8.290 nan 0.000 0.482 88 L N -0.050 121.104 121.223 -0.116 0.000 2.401 88 L HA 0.684 5.019 4.340 -0.008 0.000 0.266 88 L C -0.377 176.729 176.870 0.394 0.000 0.991 88 L CA -0.835 54.100 54.840 0.159 0.000 0.818 88 L CB 2.740 44.908 42.059 0.182 0.000 1.321 88 L HN 0.529 nan 8.230 nan 0.000 0.413 89 K N 1.858 122.511 120.400 0.422 0.000 2.426 89 K HA 0.423 4.738 4.320 -0.008 0.000 0.254 89 K C -1.994 174.789 176.600 0.306 0.000 0.936 89 K CA -0.593 55.902 56.287 0.346 0.000 0.801 89 K CB 1.673 34.338 32.500 0.274 0.000 1.139 89 K HN 0.476 nan 8.250 nan 0.000 0.424 90 Y N 4.482 124.869 120.300 0.144 0.000 2.328 90 Y HA 0.402 4.947 4.550 -0.008 0.000 0.333 90 Y C 0.465 176.425 175.900 0.100 0.000 0.958 90 Y CA 0.439 58.611 58.100 0.121 0.000 1.167 90 Y CB 1.073 39.610 38.460 0.129 0.000 1.151 90 Y HN 0.982 nan 8.280 nan 0.000 0.470 91 A N 3.779 126.372 122.820 -0.379 0.000 5.279 91 A HA -0.381 3.934 4.320 -0.008 0.000 0.359 91 A C 1.267 178.799 177.584 -0.087 0.000 1.600 91 A CA 2.436 54.297 52.037 -0.294 0.000 0.725 91 A CB -1.448 17.274 19.000 -0.464 0.000 1.514 91 A HN 0.773 nan 8.150 nan 0.000 0.421 92 D N -1.033 119.353 120.400 -0.023 0.000 2.369 92 D HA 0.310 4.945 4.640 -0.008 0.000 0.211 92 D C 1.632 178.014 176.300 0.136 0.000 1.077 92 D CA 0.734 54.760 54.000 0.043 0.000 0.842 92 D CB 0.168 41.009 40.800 0.068 0.000 0.947 92 D HN 0.235 nan 8.370 nan 0.000 0.509 93 V N 0.461 120.518 119.914 0.239 0.000 2.427 93 V HA 0.092 4.207 4.120 -0.008 0.000 0.248 93 V C 1.425 177.726 176.094 0.345 0.000 1.051 93 V CA 1.554 64.106 62.300 0.420 0.000 1.048 93 V CB -0.380 31.756 31.823 0.521 0.000 0.666 93 V HN 0.408 nan 8.190 nan 0.000 0.456 94 G N -0.605 108.305 108.800 0.182 0.000 2.361 94 G HA2 0.257 4.212 3.960 -0.008 0.000 0.331 94 G HA3 0.257 4.212 3.960 -0.008 0.000 0.331 94 G C -0.665 174.267 174.900 0.054 0.000 1.324 94 G CA -0.190 44.883 45.100 -0.045 0.000 0.984 94 G HN 0.732 nan 8.290 nan 0.000 0.586 95 S N -1.277 114.358 115.700 -0.109 0.000 2.566 95 S HA 0.867 5.332 4.470 -0.008 0.000 0.298 95 S C -1.131 173.610 174.600 0.235 0.000 1.083 95 S CA -0.685 57.597 58.200 0.136 0.000 0.978 95 S CB 2.358 65.626 63.200 0.112 0.000 1.073 95 S HN 1.883 nan 8.310 nan 0.000 0.491 96 F N 1.858 121.946 119.950 0.229 0.000 2.557 96 F HA 0.620 5.142 4.527 -0.009 0.000 0.316 96 F C -1.762 174.159 175.800 0.203 0.000 1.141 96 F CA -0.539 57.605 58.000 0.240 0.000 0.922 96 F CB 1.509 40.661 39.000 0.253 0.000 1.194 96 F HN 0.895 nan 8.300 nan 0.000 0.443 97 D N 3.639 123.667 120.400 -0.619 0.000 2.581 97 D HA 0.423 5.058 4.640 -0.008 0.000 0.232 97 D C -1.980 174.000 176.300 -0.532 0.000 1.143 97 D CA -0.623 53.141 54.000 -0.392 0.000 0.881 97 D CB 2.098 42.903 40.800 0.007 0.000 1.500 97 D HN 0.452 nan 8.370 nan 0.000 0.458 98 Y N 0.152 120.303 120.300 -0.248 0.000 2.457 98 Y HA 0.668 5.213 4.550 -0.008 0.000 0.343 98 Y C 0.155 176.095 175.900 0.067 0.000 0.994 98 Y CA 0.315 58.351 58.100 -0.106 0.000 1.031 98 Y CB 1.878 40.361 38.460 0.039 0.000 1.246 98 Y HN 0.949 nan 8.280 nan 0.000 0.449 99 G N 4.280 112.597 108.800 -0.805 0.000 2.347 99 G HA2 0.041 3.996 3.960 -0.008 0.000 0.224 99 G HA3 0.041 3.996 3.960 -0.008 0.000 0.224 99 G C -1.700 172.985 174.900 -0.358 0.000 1.318 99 G CA -1.132 43.656 45.100 -0.520 0.000 1.016 99 G HN 0.714 nan 8.290 nan 0.000 0.469 100 R N 1.082 121.509 120.500 -0.121 0.000 2.202 100 R HA 0.584 4.919 4.340 -0.008 0.000 0.334 100 R C -0.685 175.585 176.300 -0.050 0.000 1.036 100 R CA -0.363 55.668 56.100 -0.116 0.000 0.878 100 R CB 0.305 30.550 30.300 -0.092 0.000 1.067 100 R HN 0.568 nan 8.270 nan 0.000 0.457 101 N N 2.472 121.059 118.700 -0.188 0.000 3.039 101 N HA 0.180 4.915 4.740 -0.008 0.000 0.257 101 N C -1.683 173.651 175.510 -0.293 0.000 1.497 101 N CA -0.699 52.205 53.050 -0.244 0.000 0.861 101 N CB 0.715 38.943 38.487 -0.432 0.000 1.479 101 N HN 0.298 nan 8.380 nan 0.000 0.547 102 Y N 0.655 120.842 120.300 -0.188 0.000 2.526 102 Y HA 0.278 4.823 4.550 -0.008 0.000 0.330 102 Y C 1.690 177.553 175.900 -0.062 0.000 1.156 102 Y CA 0.510 58.515 58.100 -0.157 0.000 1.419 102 Y CB 0.225 38.580 38.460 -0.175 0.000 1.250 102 Y HN 0.460 nan 8.280 nan 0.000 0.540 103 G N 1.865 110.732 108.800 0.110 0.000 2.484 103 G HA2 0.101 4.056 3.960 -0.008 0.000 0.235 103 G HA3 0.101 4.056 3.960 -0.008 0.000 0.235 103 G C 0.904 175.972 174.900 0.281 0.000 1.282 103 G CA -0.465 44.752 45.100 0.195 0.000 0.857 103 G HN 0.709 nan 8.290 nan 0.000 0.571 104 V N 2.283 122.369 119.914 0.287 0.000 2.759 104 V HA -0.123 3.992 4.120 -0.008 0.000 0.256 104 V C 2.711 178.903 176.094 0.162 0.000 1.080 104 V CA 1.562 63.974 62.300 0.188 0.000 1.101 104 V CB -0.197 31.698 31.823 0.121 0.000 0.698 104 V HN 0.485 nan 8.190 nan 0.000 0.477 105 V N -0.641 119.394 119.914 0.201 0.000 2.759 105 V HA -0.215 3.900 4.120 -0.008 0.000 0.256 105 V C 2.094 178.274 176.094 0.143 0.000 1.080 105 V CA 1.964 64.350 62.300 0.144 0.000 1.101 105 V CB -0.991 30.923 31.823 0.153 0.000 0.698 105 V HN 0.771 nan 8.190 nan 0.000 0.477 106 Y N 1.472 121.832 120.300 0.099 0.000 2.483 106 Y HA -0.213 4.333 4.550 -0.008 0.000 0.291 106 Y C 2.085 177.992 175.900 0.011 0.000 1.143 106 Y CA 1.358 59.497 58.100 0.066 0.000 1.289 106 Y CB -0.182 38.355 38.460 0.129 0.000 0.983 106 Y HN 0.357 nan 8.280 nan 0.000 0.556 107 D N -0.175 120.249 120.400 0.041 0.000 2.182 107 D HA -0.192 4.443 4.640 -0.008 0.000 0.201 107 D C 2.146 178.348 176.300 -0.163 0.000 0.986 107 D CA 1.405 55.383 54.000 -0.036 0.000 0.847 107 D CB -0.289 40.520 40.800 0.015 0.000 0.942 107 D HN 0.494 nan 8.370 nan 0.000 0.467 108 A N 0.098 122.804 122.820 -0.191 0.000 1.887 108 A HA 0.055 4.370 4.320 -0.008 0.000 0.212 108 A C 2.239 179.626 177.584 -0.328 0.000 1.198 108 A CA 0.304 52.147 52.037 -0.325 0.000 0.628 108 A CB -0.581 18.310 19.000 -0.182 0.000 0.847 108 A HN 0.164 nan 8.150 nan 0.000 0.449 109 L N -0.116 120.936 121.223 -0.286 0.000 2.275 109 L HA -0.079 4.256 4.340 -0.008 0.000 0.215 109 L C 2.635 179.234 176.870 -0.452 0.000 1.119 109 L CA 0.718 55.389 54.840 -0.282 0.000 0.790 109 L CB -0.681 41.282 42.059 -0.159 0.000 0.919 109 L HN 0.498 nan 8.230 nan 0.000 0.443 110 G N -0.808 107.502 108.800 -0.816 0.000 2.462 110 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.220 110 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.220 110 G C 1.273 176.125 174.900 -0.079 0.000 1.121 110 G CA 0.391 45.082 45.100 -0.681 0.000 0.758 110 G HN 0.235 nan 8.290 nan 0.000 0.559 111 Y N 1.759 121.960 120.300 -0.165 0.000 2.151 111 Y HA -0.159 4.385 4.550 -0.009 0.000 0.284 111 Y C 3.193 179.154 175.900 0.101 0.000 1.166 111 Y CA 1.519 59.630 58.100 0.017 0.000 1.163 111 Y CB -0.717 37.750 38.460 0.012 0.000 0.974 111 Y HN 0.346 nan 8.280 nan 0.000 0.511 112 T N -3.925 110.739 114.554 0.183 0.000 3.069 112 T HA 0.070 4.415 4.350 -0.008 0.000 0.252 112 T C 0.499 175.246 174.700 0.079 0.000 1.053 112 T CA 0.221 62.409 62.100 0.146 0.000 0.964 112 T CB -0.072 68.861 68.868 0.108 0.000 1.005 112 T HN -0.022 nan 8.240 nan 0.000 0.532 113 D N 1.388 121.806 120.400 0.030 0.000 2.608 113 D HA 0.216 4.851 4.640 -0.008 0.000 0.224 113 D C 0.520 176.820 176.300 0.000 0.000 1.123 113 D CA -0.219 53.806 54.000 0.041 0.000 1.030 113 D CB -0.133 40.726 40.800 0.097 0.000 1.093 113 D HN 0.188 nan 8.370 nan 0.000 0.497 114 M N 1.527 121.115 119.600 -0.019 0.000 2.327 114 M HA 0.151 4.626 4.480 -0.008 0.000 0.365 114 M C -0.050 176.205 176.300 -0.075 0.000 0.992 114 M CA -0.190 55.047 55.300 -0.105 0.000 0.985 114 M CB 0.236 32.704 32.600 -0.220 0.000 1.673 114 M HN 0.137 nan 8.290 nan 0.000 0.586 115 L N 1.070 122.278 121.223 -0.025 0.000 2.453 115 L HA 0.174 4.509 4.340 -0.008 0.000 0.261 115 L C -0.962 175.831 176.870 -0.129 0.000 1.179 115 L CA -1.334 53.491 54.840 -0.025 0.000 0.813 115 L CB -0.045 42.044 42.059 0.051 0.000 1.110 115 L HN -0.080 nan 8.230 nan 0.000 0.466 116 P HA -0.169 nan 4.420 nan 0.000 0.215 116 P C 0.775 177.631 177.300 -0.739 0.000 1.153 116 P CA 1.142 63.970 63.100 -0.454 0.000 0.853 116 P CB 0.407 31.888 31.700 -0.366 0.000 0.788 117 E N -3.176 116.706 120.200 -0.529 0.000 2.717 117 E HA 0.152 4.497 4.350 -0.008 0.000 0.204 117 E C 0.694 177.028 176.600 -0.443 0.000 0.911 117 E CA 0.166 56.222 56.400 -0.574 0.000 1.370 117 E CB -0.291 28.974 29.700 -0.725 0.000 1.315 117 E HN -0.091 nan 8.360 nan 0.000 0.643 118 F N 0.661 120.596 119.950 -0.025 0.000 2.484 118 F HA 0.680 5.202 4.527 -0.009 0.000 0.260 118 F C 1.557 177.384 175.800 0.045 0.000 0.995 118 F CA 0.282 58.298 58.000 0.027 0.000 1.075 118 F CB -0.476 38.516 39.000 -0.014 0.000 2.044 118 F HN 0.182 nan 8.300 nan 0.000 0.607 119 G N -0.836 108.173 108.800 0.349 0.000 2.782 119 G HA2 0.324 4.279 3.960 -0.008 0.000 0.228 119 G HA3 0.324 4.279 3.960 -0.008 0.000 0.228 119 G C 0.553 175.567 174.900 0.190 0.000 1.372 119 G CA -0.146 45.119 45.100 0.275 0.000 0.862 119 G HN 1.900 nan 8.290 nan 0.000 0.547 120 G N -1.215 107.659 108.800 0.123 0.000 2.283 120 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.280 120 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.280 120 G C 0.646 175.545 174.900 -0.001 0.000 1.029 120 G CA 1.362 46.506 45.100 0.073 0.000 0.840 120 G HN 1.366 nan 8.290 nan 0.000 0.505 121 D N -0.515 119.883 120.400 -0.004 0.000 2.218 121 D HA 0.000 4.635 4.640 -0.008 0.000 0.204 121 D C 2.573 178.602 176.300 -0.452 0.000 0.976 121 D CA 1.852 55.783 54.000 -0.116 0.000 0.853 121 D CB -0.008 40.816 40.800 0.040 0.000 0.939 121 D HN 0.632 nan 8.370 nan 0.000 0.481 122 T N -2.645 111.718 114.554 -0.319 0.000 3.086 122 T HA 0.339 4.684 4.350 -0.008 0.000 0.250 122 T C 1.118 175.665 174.700 -0.255 0.000 1.074 122 T CA -0.166 61.725 62.100 -0.349 0.000 0.988 122 T CB 0.208 69.031 68.868 -0.074 0.000 0.988 122 T HN 0.044 nan 8.240 nan 0.000 0.530 123 A N 1.329 124.026 122.820 -0.205 0.000 3.202 123 A HA 0.502 4.817 4.320 -0.008 0.000 0.258 123 A C -0.475 177.085 177.584 -0.040 0.000 1.572 123 A CA -0.822 51.235 52.037 0.032 0.000 1.241 123 A CB -1.213 17.939 19.000 0.255 0.000 1.127 123 A HN 0.584 nan 8.150 nan 0.000 0.648 124 Y N 0.592 120.933 120.300 0.068 0.000 2.610 124 Y HA 0.113 4.658 4.550 -0.009 0.000 0.332 124 Y C 1.287 177.177 175.900 -0.017 0.000 1.201 124 Y CA 0.583 58.695 58.100 0.020 0.000 1.465 124 Y CB 0.474 38.950 38.460 0.027 0.000 1.283 124 Y HN 0.412 nan 8.280 nan 0.000 0.563 125 S N 2.893 118.640 115.700 0.078 0.000 2.576 125 S HA 0.008 4.473 4.470 -0.008 0.000 0.276 125 S C -0.187 174.390 174.600 -0.038 0.000 1.339 125 S CA -0.586 57.591 58.200 -0.039 0.000 1.039 125 S CB 0.130 63.270 63.200 -0.101 0.000 0.902 125 S HN 0.759 nan 8.310 nan 0.000 0.516 126 D N 1.265 121.598 120.400 -0.111 0.000 2.697 126 D HA -0.157 4.478 4.640 -0.008 0.000 0.238 126 D C -0.627 175.586 176.300 -0.145 0.000 1.152 126 D CA 0.885 54.795 54.000 -0.151 0.000 0.666 126 D CB -0.850 39.867 40.800 -0.138 0.000 1.037 126 D HN 0.616 nan 8.370 nan 0.000 0.423 127 D N -0.814 119.522 120.400 -0.107 0.000 2.849 127 D HA 0.280 4.915 4.640 -0.008 0.000 0.314 127 D C 0.746 177.095 176.300 0.083 0.000 1.210 127 D CA -0.531 53.474 54.000 0.009 0.000 0.756 127 D CB -0.056 40.860 40.800 0.194 0.000 1.222 127 D HN 0.022 nan 8.370 nan 0.000 0.521 128 F N -0.413 119.425 119.950 -0.186 0.000 2.360 128 F HA -0.410 4.112 4.527 -0.008 0.000 0.355 128 F C 1.079 176.580 175.800 -0.499 0.000 1.410 128 F CA 1.487 59.220 58.000 -0.445 0.000 1.895 128 F CB -1.190 37.626 39.000 -0.307 0.000 0.892 128 F HN 0.186 nan 8.300 nan 0.000 0.204 129 F N -0.096 119.984 119.950 0.217 0.000 2.678 129 F HA 0.310 4.832 4.527 -0.008 0.000 0.305 129 F C 1.495 177.375 175.800 0.134 0.000 1.090 129 F CA 0.468 58.539 58.000 0.119 0.000 1.272 129 F CB 0.136 39.176 39.000 0.067 0.000 1.060 129 F HN 0.165 nan 8.300 nan 0.000 0.576 130 V N -2.916 117.171 119.914 0.289 0.000 3.354 130 V HA 0.585 4.700 4.120 -0.008 0.000 0.258 130 V C 0.925 177.187 176.094 0.280 0.000 1.159 130 V CA 0.856 63.324 62.300 0.280 0.000 1.125 130 V CB -0.450 31.526 31.823 0.256 0.000 0.774 130 V HN 0.124 nan 8.190 nan 0.000 0.464 131 G N -0.332 108.564 108.800 0.160 0.000 3.021 131 G HA2 0.533 4.488 3.960 -0.008 0.000 0.290 131 G HA3 0.533 4.488 3.960 -0.008 0.000 0.290 131 G C -1.034 173.776 174.900 -0.150 0.000 1.291 131 G CA -1.396 43.723 45.100 0.031 0.000 0.834 131 G HN 0.221 nan 8.290 nan 0.000 0.564 132 R N -1.147 119.117 120.500 -0.393 0.000 2.590 132 R HA 0.471 4.806 4.340 -0.008 0.000 0.274 132 R C -0.742 175.374 176.300 -0.306 0.000 1.061 132 R CA 0.032 55.810 56.100 -0.536 0.000 1.081 132 R CB 1.230 31.125 30.300 -0.674 0.000 0.984 132 R HN 0.326 nan 8.270 nan 0.000 0.448 133 V N 1.169 120.916 119.914 -0.278 0.000 3.147 133 V HA 0.565 4.680 4.120 -0.008 0.000 0.299 133 V C -0.579 175.386 176.094 -0.215 0.000 1.302 133 V CA -0.569 61.592 62.300 -0.231 0.000 1.015 133 V CB 2.322 34.005 31.823 -0.233 0.000 1.086 133 V HN 0.889 nan 8.190 nan 0.000 0.437 134 G N 2.041 110.725 108.800 -0.193 0.000 2.420 134 G HA2 0.562 4.517 3.960 -0.008 0.000 0.284 134 G HA3 0.562 4.517 3.960 -0.008 0.000 0.284 134 G C 0.801 175.599 174.900 -0.169 0.000 1.177 134 G CA 0.151 45.148 45.100 -0.172 0.000 0.841 134 G HN 2.302 nan 8.290 nan 0.000 0.527 135 G N -0.669 107.990 108.800 -0.235 0.000 2.212 135 G HA2 0.054 4.009 3.960 -0.008 0.000 0.255 135 G HA3 0.054 4.009 3.960 -0.008 0.000 0.255 135 G C 0.134 174.982 174.900 -0.086 0.000 1.062 135 G CA 0.231 45.221 45.100 -0.182 0.000 0.815 135 G HN 1.875 nan 8.290 nan 0.000 0.497 136 V N -2.347 117.430 119.914 -0.228 0.000 2.427 136 V HA 0.916 5.031 4.120 -0.008 0.000 0.286 136 V C 0.506 176.619 176.094 0.031 0.000 1.034 136 V CA -0.676 61.604 62.300 -0.033 0.000 0.893 136 V CB 1.676 33.463 31.823 -0.060 0.000 0.982 136 V HN 1.660 nan 8.190 nan 0.000 0.452 137 A N 3.556 126.563 122.820 0.310 0.000 2.249 137 A HA 0.767 5.082 4.320 -0.008 0.000 0.314 137 A C 0.274 177.961 177.584 0.171 0.000 1.290 137 A CA -0.373 51.843 52.037 0.298 0.000 0.893 137 A CB 0.469 19.828 19.000 0.599 0.000 1.165 137 A HN 0.955 nan 8.150 nan 0.000 0.530 138 T N 2.393 116.881 114.554 -0.111 0.000 2.812 138 T HA 0.442 4.787 4.350 -0.008 0.000 0.282 138 T C -1.135 173.604 174.700 0.065 0.000 0.990 138 T CA -0.099 62.006 62.100 0.008 0.000 0.960 138 T CB 0.731 69.548 68.868 -0.084 0.000 0.948 138 T HN 0.513 nan 8.240 nan 0.000 0.438 139 Y N 3.483 123.874 120.300 0.151 0.000 2.341 139 Y HA 0.647 5.192 4.550 -0.009 0.000 0.337 139 Y C -0.174 175.746 175.900 0.034 0.000 1.014 139 Y CA -1.013 57.203 58.100 0.193 0.000 1.111 139 Y CB 0.841 39.493 38.460 0.319 0.000 1.194 139 Y HN 0.519 nan 8.280 nan 0.000 0.462 140 R N 4.582 124.587 120.500 -0.826 0.000 2.686 140 R HA 0.376 4.711 4.340 -0.008 0.000 0.286 140 R C -1.422 174.225 176.300 -1.089 0.000 0.969 140 R CA -1.142 54.500 56.100 -0.763 0.000 0.898 140 R CB 1.819 31.891 30.300 -0.379 0.000 1.183 140 R HN 0.656 nan 8.270 nan 0.000 0.456 141 N N 0.712 118.807 118.700 -1.009 0.000 2.352 141 N HA 0.241 4.976 4.740 -0.008 0.000 0.291 141 N C -1.530 173.652 175.510 -0.547 0.000 1.040 141 N CA -0.235 52.248 53.050 -0.945 0.000 0.864 141 N CB 2.199 39.765 38.487 -1.535 0.000 1.440 141 N HN 0.440 nan 8.380 nan 0.000 0.483 142 S N 2.335 117.827 115.700 -0.346 0.000 2.451 142 S HA 0.348 4.813 4.470 -0.008 0.000 0.301 142 S C 0.108 174.664 174.600 -0.073 0.000 1.116 142 S CA -0.541 57.561 58.200 -0.163 0.000 1.093 142 S CB 0.572 63.698 63.200 -0.123 0.000 1.017 142 S HN 0.675 nan 8.310 nan 0.000 0.482 143 N N 1.512 120.237 118.700 0.041 0.000 2.735 143 N HA -0.211 4.524 4.740 -0.008 0.000 0.248 143 N C -0.204 175.455 175.510 0.248 0.000 1.083 143 N CA 0.564 53.700 53.050 0.143 0.000 0.703 143 N CB -1.650 36.897 38.487 0.100 0.000 1.005 143 N HN 0.814 nan 8.380 nan 0.000 0.550 144 F N 0.079 120.083 119.950 0.090 0.000 2.635 144 F HA -0.328 4.194 4.527 -0.007 0.000 0.228 144 F C 0.127 176.105 175.800 0.295 0.000 1.029 144 F CA 1.088 59.205 58.000 0.196 0.000 0.907 144 F CB -1.656 37.524 39.000 0.300 0.000 0.893 144 F HN 0.260 nan 8.300 nan 0.000 0.845 145 F N 0.289 120.189 119.950 -0.083 0.000 3.034 145 F HA -0.213 4.309 4.527 -0.009 0.000 0.286 145 F C 1.577 177.385 175.800 0.014 0.000 0.804 145 F CA 1.375 59.327 58.000 -0.079 0.000 1.161 145 F CB -1.538 37.345 39.000 -0.194 0.000 1.317 145 F HN 1.104 nan 8.300 nan 0.000 0.453 146 G N -0.756 108.140 108.800 0.160 0.000 2.176 146 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.253 146 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.253 146 G C 0.774 175.784 174.900 0.183 0.000 0.979 146 G CA 0.298 45.485 45.100 0.144 0.000 0.641 146 G HN 0.536 nan 8.290 nan 0.000 0.530 147 L N -0.582 120.805 121.223 0.272 0.000 2.408 147 L HA 0.353 4.688 4.340 -0.008 0.000 0.215 147 L C 0.589 177.621 176.870 0.270 0.000 1.081 147 L CA 0.478 55.488 54.840 0.284 0.000 0.840 147 L CB 0.546 42.837 42.059 0.386 0.000 1.002 147 L HN 0.112 nan 8.230 nan 0.000 0.468 148 V N 0.260 120.362 119.914 0.315 0.000 2.398 148 V HA 0.215 4.330 4.120 -0.008 0.000 0.282 148 V C -0.938 175.307 176.094 0.252 0.000 1.014 148 V CA -1.008 61.445 62.300 0.256 0.000 0.838 148 V CB 1.329 33.289 31.823 0.228 0.000 1.018 148 V HN 0.031 nan 8.190 nan 0.000 0.432 149 D N 3.865 124.391 120.400 0.210 0.000 2.487 149 D HA 0.328 4.963 4.640 -0.008 0.000 0.243 149 D C 1.327 177.757 176.300 0.217 0.000 1.154 149 D CA 1.927 56.035 54.000 0.180 0.000 0.876 149 D CB 1.313 42.204 40.800 0.151 0.000 1.161 149 D HN 0.980 nan 8.370 nan 0.000 0.478 150 G N 1.689 110.569 108.800 0.135 0.000 2.195 150 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.246 150 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.246 150 G C 0.139 175.136 174.900 0.161 0.000 0.984 150 G CA 0.036 45.155 45.100 0.032 0.000 0.633 150 G HN 0.487 nan 8.290 nan 0.000 0.525 151 L N 1.854 123.280 121.223 0.338 0.000 2.255 151 L HA 0.779 5.114 4.340 -0.008 0.000 0.289 151 L C -0.570 176.478 176.870 0.296 0.000 1.046 151 L CA -1.231 53.846 54.840 0.395 0.000 0.816 151 L CB 0.825 43.097 42.059 0.354 0.000 1.197 151 L HN 0.160 nan 8.230 nan 0.000 0.427 152 N N 4.669 123.517 118.700 0.247 0.000 2.362 152 N HA 0.732 5.467 4.740 -0.008 0.000 0.299 152 N C -1.107 174.563 175.510 0.268 0.000 1.170 152 N CA -0.207 52.937 53.050 0.156 0.000 0.825 152 N CB 1.818 40.334 38.487 0.049 0.000 1.299 152 N HN 0.494 nan 8.380 nan 0.000 0.502 153 F N -1.461 118.523 119.950 0.056 0.000 2.685 153 F HA 0.942 5.464 4.527 -0.008 0.000 0.315 153 F C -1.471 174.353 175.800 0.040 0.000 1.126 153 F CA -1.225 56.821 58.000 0.076 0.000 0.950 153 F CB 1.077 40.164 39.000 0.145 0.000 1.360 153 F HN 0.515 nan 8.300 nan 0.000 0.469 154 A N 1.202 124.179 122.820 0.261 0.000 2.594 154 A HA 0.786 5.101 4.320 -0.008 0.000 0.295 154 A C -2.216 175.542 177.584 0.291 0.000 1.071 154 A CA -0.647 51.477 52.037 0.145 0.000 0.685 154 A CB 1.693 20.713 19.000 0.032 0.000 1.285 154 A HN 1.699 nan 8.150 nan 0.000 0.405 155 V N 0.778 120.872 119.914 0.300 0.000 2.876 155 V HA 0.807 4.922 4.120 -0.008 0.000 0.312 155 V C -0.939 175.205 176.094 0.082 0.000 1.085 155 V CA -0.324 62.077 62.300 0.169 0.000 0.945 155 V CB 1.902 33.853 31.823 0.214 0.000 1.017 155 V HN 1.077 nan 8.190 nan 0.000 0.428 156 Q N 3.807 123.541 119.800 -0.110 0.000 2.285 156 Q HA 0.497 4.832 4.340 -0.008 0.000 0.269 156 Q C -2.284 173.608 176.000 -0.178 0.000 1.030 156 Q CA -0.616 55.179 55.803 -0.013 0.000 0.788 156 Q CB 2.197 31.012 28.738 0.130 0.000 1.266 156 Q HN 0.788 nan 8.270 nan 0.000 0.438 157 Y N 2.899 123.362 120.300 0.272 0.000 2.353 157 Y HA 0.372 4.917 4.550 -0.008 0.000 0.340 157 Y C -0.410 175.636 175.900 0.243 0.000 0.972 157 Y CA -0.811 57.448 58.100 0.264 0.000 1.157 157 Y CB 1.252 39.855 38.460 0.238 0.000 1.157 157 Y HN 0.513 nan 8.280 nan 0.000 0.495 158 L N 4.139 125.555 121.223 0.322 0.000 2.265 158 L HA 0.739 5.074 4.340 -0.008 0.000 0.289 158 L C 0.326 177.288 176.870 0.153 0.000 1.033 158 L CA -0.150 54.781 54.840 0.152 0.000 0.814 158 L CB 0.598 42.619 42.059 -0.063 0.000 1.203 158 L HN 0.680 nan 8.230 nan 0.000 0.423 159 G N 3.697 112.584 108.800 0.145 0.000 2.444 159 G HA2 0.184 4.139 3.960 -0.008 0.000 0.268 159 G HA3 0.184 4.139 3.960 -0.008 0.000 0.268 159 G C -0.637 174.294 174.900 0.051 0.000 1.203 159 G CA -0.728 44.448 45.100 0.126 0.000 0.835 159 G HN 0.835 nan 8.290 nan 0.000 0.543 160 K N 1.203 121.632 120.400 0.048 0.000 2.524 160 K HA -0.028 4.287 4.320 -0.008 0.000 0.279 160 K C -0.532 176.061 176.600 -0.013 0.000 0.993 160 K CA 0.242 56.536 56.287 0.011 0.000 1.030 160 K CB 0.140 32.656 32.500 0.026 0.000 0.891 160 K HN 0.452 nan 8.250 nan 0.000 0.488 161 N N 4.615 123.280 118.700 -0.058 0.000 2.626 161 N HA 0.082 4.817 4.740 -0.008 0.000 0.249 161 N C -1.387 174.085 175.510 -0.064 0.000 1.021 161 N CA -0.367 52.644 53.050 -0.065 0.000 0.886 161 N CB 1.524 39.947 38.487 -0.107 0.000 1.149 161 N HN 0.566 nan 8.380 nan 0.000 0.517 162 E N 2.133 122.312 120.200 -0.034 0.000 1.861 162 E HA 0.141 4.486 4.350 -0.008 0.000 0.263 162 E C 0.183 176.768 176.600 -0.025 0.000 1.137 162 E CA -0.066 56.319 56.400 -0.025 0.000 0.944 162 E CB 0.891 30.586 29.700 -0.009 0.000 1.092 162 E HN 0.218 nan 8.360 nan 0.000 0.420 163 R N 1.180 121.659 120.500 -0.036 0.000 2.541 163 R HA 0.182 4.516 4.340 -0.008 0.000 0.254 163 R C 0.343 176.631 176.300 -0.020 0.000 1.130 163 R CA -0.812 55.269 56.100 -0.032 0.000 1.152 163 R CB 0.532 30.804 30.300 -0.048 0.000 1.222 163 R HN 0.272 nan 8.270 nan 0.000 0.579 164 D N 0.418 120.806 120.400 -0.019 0.000 2.347 164 D HA -0.032 4.603 4.640 -0.008 0.000 0.213 164 D C 0.374 176.667 176.300 -0.011 0.000 0.985 164 D CA 0.990 54.983 54.000 -0.013 0.000 0.879 164 D CB 0.202 40.994 40.800 -0.013 0.000 0.919 164 D HN 0.511 nan 8.370 nan 0.000 0.526 165 T N -3.278 111.268 114.554 -0.014 0.000 2.887 165 T HA 0.660 5.005 4.350 -0.008 0.000 0.288 165 T C 1.119 175.828 174.700 0.014 0.000 1.021 165 T CA -0.553 61.542 62.100 -0.008 0.000 1.000 165 T CB 2.359 71.212 68.868 -0.025 0.000 1.034 165 T HN -0.146 nan 8.240 nan 0.000 0.467 166 A N 2.102 124.951 122.820 0.048 0.000 1.933 166 A HA -0.031 4.284 4.320 -0.008 0.000 0.218 166 A C 2.324 180.038 177.584 0.217 0.000 1.175 166 A CA 1.720 53.839 52.037 0.136 0.000 0.628 166 A CB -0.825 18.292 19.000 0.195 0.000 0.814 166 A HN 0.881 nan 8.150 nan 0.000 0.444 167 R N -0.006 120.544 120.500 0.083 0.000 2.117 167 R HA -0.098 4.237 4.340 -0.008 0.000 0.243 167 R C 1.459 177.789 176.300 0.050 0.000 1.143 167 R CA 1.761 57.870 56.100 0.014 0.000 0.968 167 R CB -0.260 29.969 30.300 -0.119 0.000 0.863 167 R HN 0.366 nan 8.270 nan 0.000 0.444 168 R N -0.038 120.456 120.500 -0.011 0.000 2.393 168 R HA 0.316 4.651 4.340 -0.008 0.000 0.244 168 R C -0.089 176.137 176.300 -0.124 0.000 0.920 168 R CA 0.040 56.094 56.100 -0.075 0.000 1.076 168 R CB 0.474 30.727 30.300 -0.077 0.000 1.119 168 R HN 0.066 nan 8.270 nan 0.000 0.524 169 S N 2.087 117.722 115.700 -0.108 0.000 2.687 169 S HA 0.443 4.908 4.470 -0.008 0.000 0.283 169 S C 0.159 174.549 174.600 -0.349 0.000 1.170 169 S CA -0.696 57.408 58.200 -0.160 0.000 1.008 169 S CB 1.462 64.620 63.200 -0.071 0.000 1.026 169 S HN 0.381 nan 8.310 nan 0.000 0.541 170 N N -0.474 118.034 118.700 -0.321 0.000 2.710 170 N HA 0.351 5.086 4.740 -0.008 0.000 0.257 170 N C -0.557 174.892 175.510 -0.102 0.000 1.327 170 N CA -0.910 51.902 53.050 -0.397 0.000 0.861 170 N CB 1.091 39.110 38.487 -0.780 0.000 1.532 170 N HN 0.626 nan 8.380 nan 0.000 0.499 171 G N -0.260 108.578 108.800 0.064 0.000 2.537 171 G HA2 0.269 4.223 3.960 -0.008 0.000 0.297 171 G HA3 0.269 4.223 3.960 -0.008 0.000 0.297 171 G C -0.505 174.449 174.900 0.091 0.000 1.310 171 G CA -0.330 44.816 45.100 0.076 0.000 1.027 171 G HN 0.601 nan 8.290 nan 0.000 0.505 172 D N -0.465 119.994 120.400 0.098 0.000 2.443 172 D HA 0.472 5.107 4.640 -0.008 0.000 0.239 172 D C 0.626 177.035 176.300 0.183 0.000 1.136 172 D CA 0.972 55.050 54.000 0.131 0.000 0.879 172 D CB 1.368 42.244 40.800 0.127 0.000 1.195 172 D HN 0.600 nan 8.370 nan 0.000 0.443 173 G N -0.653 108.293 108.800 0.244 0.000 2.649 173 G HA2 0.565 4.520 3.960 -0.008 0.000 0.290 173 G HA3 0.565 4.520 3.960 -0.008 0.000 0.290 173 G C -1.624 173.525 174.900 0.415 0.000 1.426 173 G CA -0.533 44.782 45.100 0.358 0.000 0.794 173 G HN 0.340 nan 8.290 nan 0.000 0.483 174 V N -0.503 119.605 119.914 0.322 0.000 2.760 174 V HA 0.924 5.039 4.120 -0.008 0.000 0.309 174 V C 0.456 176.366 176.094 -0.307 0.000 1.077 174 V CA 0.078 62.401 62.300 0.039 0.000 0.910 174 V CB 1.623 33.446 31.823 -0.001 0.000 1.008 174 V HN 1.426 nan 8.190 nan 0.000 0.424 175 G N 1.216 109.737 108.800 -0.466 0.000 2.694 175 G HA2 0.898 4.853 3.960 -0.008 0.000 0.290 175 G HA3 0.898 4.853 3.960 -0.008 0.000 0.290 175 G C -0.646 174.092 174.900 -0.269 0.000 1.386 175 G CA -0.250 44.442 45.100 -0.681 0.000 0.872 175 G HN 1.202 nan 8.290 nan 0.000 0.475 176 G N -1.213 107.499 108.800 -0.146 0.000 2.649 176 G HA2 0.797 4.752 3.960 -0.008 0.000 0.290 176 G HA3 0.797 4.752 3.960 -0.008 0.000 0.290 176 G C -0.843 174.087 174.900 0.051 0.000 1.426 176 G CA 0.375 45.478 45.100 0.006 0.000 0.794 176 G HN 1.726 nan 8.290 nan 0.000 0.483 177 S N -1.303 114.462 115.700 0.108 0.000 2.556 177 S HA 0.827 5.292 4.470 -0.008 0.000 0.271 177 S C -1.243 173.453 174.600 0.160 0.000 1.135 177 S CA -0.780 57.483 58.200 0.105 0.000 0.858 177 S CB 1.839 65.085 63.200 0.075 0.000 1.114 177 S HN 0.798 nan 8.310 nan 0.000 0.468 178 I N 1.969 122.617 120.570 0.129 0.000 2.619 178 I HA 0.613 4.778 4.170 -0.008 0.000 0.292 178 I C -0.594 175.604 176.117 0.135 0.000 1.100 178 I CA -0.524 60.876 61.300 0.166 0.000 1.043 178 I CB 2.534 40.606 38.000 0.119 0.000 1.239 178 I HN 0.954 nan 8.210 nan 0.000 0.420 179 S N 4.524 120.328 115.700 0.173 0.000 2.569 179 S HA 0.717 5.182 4.470 -0.008 0.000 0.280 179 S C -1.527 173.233 174.600 0.267 0.000 1.111 179 S CA -0.747 57.562 58.200 0.181 0.000 0.887 179 S CB 2.450 65.741 63.200 0.151 0.000 1.095 179 S HN 0.549 nan 8.310 nan 0.000 0.476 180 Y N 0.496 120.869 120.300 0.122 0.000 2.421 180 Y HA 0.597 5.142 4.550 -0.009 0.000 0.339 180 Y C -1.052 174.941 175.900 0.156 0.000 0.996 180 Y CA -0.656 57.516 58.100 0.121 0.000 1.046 180 Y CB 1.848 40.359 38.460 0.086 0.000 1.226 180 Y HN 0.910 nan 8.280 nan 0.000 0.445 181 E N 5.074 124.959 120.200 -0.525 0.000 2.248 181 E HA 0.338 4.683 4.350 -0.008 0.000 0.267 181 E C -2.215 174.113 176.600 -0.452 0.000 0.877 181 E CA -1.044 55.158 56.400 -0.331 0.000 0.759 181 E CB 2.948 32.558 29.700 -0.150 0.000 1.182 181 E HN 0.555 nan 8.360 nan 0.000 0.418 182 Y N 1.541 121.659 120.300 -0.303 0.000 2.358 182 Y HA 0.079 4.623 4.550 -0.009 0.000 0.324 182 Y C -0.823 175.109 175.900 0.053 0.000 1.123 182 Y CA -0.667 57.342 58.100 -0.151 0.000 1.067 182 Y CB 1.000 39.416 38.460 -0.073 0.000 1.230 182 Y HN 0.631 nan 8.280 nan 0.000 0.429 183 E N 4.620 124.558 120.200 -0.437 0.000 2.183 183 E HA -0.291 4.054 4.350 -0.008 0.000 0.196 183 E C 1.076 177.618 176.600 -0.097 0.000 1.364 183 E CA 1.272 57.477 56.400 -0.325 0.000 0.700 183 E CB -1.266 28.149 29.700 -0.474 0.000 1.106 183 E HN 1.300 nan 8.360 nan 0.000 0.347 184 G N -0.692 107.981 108.800 -0.211 0.000 2.284 184 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.230 184 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.230 184 G C 0.096 174.694 174.900 -0.503 0.000 1.021 184 G CA 0.125 44.936 45.100 -0.482 0.000 0.619 184 G HN 0.280 nan 8.290 nan 0.000 0.510 185 F N 1.400 121.325 119.950 -0.041 0.000 2.377 185 F HA 0.638 5.161 4.527 -0.006 0.000 0.328 185 F C 1.001 176.791 175.800 -0.017 0.000 1.094 185 F CA 0.310 58.334 58.000 0.041 0.000 1.093 185 F CB 1.964 41.057 39.000 0.157 0.000 1.214 185 F HN 0.318 nan 8.300 nan 0.000 0.518 186 G N 2.172 111.090 108.800 0.198 0.000 2.682 186 G HA2 0.645 4.600 3.960 -0.008 0.000 0.300 186 G HA3 0.645 4.600 3.960 -0.008 0.000 0.300 186 G C -2.101 173.015 174.900 0.360 0.000 1.391 186 G CA -0.581 44.638 45.100 0.198 0.000 0.990 186 G HN 0.705 nan 8.290 nan 0.000 0.501 187 I N 1.366 122.141 120.570 0.341 0.000 2.647 187 I HA 0.800 4.965 4.170 -0.008 0.000 0.295 187 I C -1.345 174.886 176.117 0.191 0.000 1.078 187 I CA -1.159 60.310 61.300 0.280 0.000 1.048 187 I CB 2.225 40.355 38.000 0.217 0.000 1.239 187 I HN 0.471 nan 8.210 nan 0.000 0.421 188 V N 5.978 125.908 119.914 0.027 0.000 2.971 188 V HA 0.938 5.053 4.120 -0.008 0.000 0.309 188 V C -0.682 175.382 176.094 -0.050 0.000 1.130 188 V CA -0.019 62.241 62.300 -0.066 0.000 0.964 188 V CB 2.052 33.692 31.823 -0.305 0.000 1.029 188 V HN 0.896 nan 8.190 nan 0.000 0.427 189 G N 3.346 112.146 108.800 0.001 0.000 2.638 189 G HA2 0.936 4.891 3.960 -0.008 0.000 0.302 189 G HA3 0.936 4.891 3.960 -0.008 0.000 0.302 189 G C -1.119 173.815 174.900 0.056 0.000 1.365 189 G CA -0.141 44.982 45.100 0.037 0.000 0.987 189 G HN 1.522 nan 8.290 nan 0.000 0.495 190 A N 0.684 123.566 122.820 0.105 0.000 2.549 190 A HA 0.836 5.151 4.320 -0.008 0.000 0.297 190 A C -1.985 175.727 177.584 0.214 0.000 1.061 190 A CA -0.689 51.416 52.037 0.113 0.000 0.690 190 A CB 1.888 20.926 19.000 0.063 0.000 1.287 190 A HN 1.646 nan 8.150 nan 0.000 0.402 191 Y N 0.460 120.753 120.300 -0.012 0.000 2.513 191 Y HA 0.636 5.182 4.550 -0.008 0.000 0.340 191 Y C -0.147 175.613 175.900 -0.233 0.000 1.055 191 Y CA 0.018 58.107 58.100 -0.019 0.000 1.020 191 Y CB 1.911 40.353 38.460 -0.031 0.000 1.301 191 Y HN 1.225 nan 8.280 nan 0.000 0.453 192 G N 2.318 110.455 108.800 -1.106 0.000 2.667 192 G HA2 0.783 4.738 3.960 -0.008 0.000 0.298 192 G HA3 0.783 4.738 3.960 -0.008 0.000 0.298 192 G C -2.109 172.138 174.900 -1.089 0.000 1.377 192 G CA -0.485 43.754 45.100 -1.436 0.000 0.964 192 G HN 1.049 nan 8.290 nan 0.000 0.493 193 A N -0.302 122.158 122.820 -0.600 0.000 2.475 193 A HA 1.046 5.361 4.320 -0.008 0.000 0.301 193 A C -0.296 177.384 177.584 0.161 0.000 1.059 193 A CA -0.089 51.854 52.037 -0.156 0.000 0.710 193 A CB 1.865 20.815 19.000 -0.083 0.000 1.288 193 A HN 2.343 nan 8.150 nan 0.000 0.408 194 A N 1.244 124.124 122.820 0.101 0.000 2.572 194 A HA 0.694 5.009 4.320 -0.008 0.000 0.295 194 A C -1.273 176.342 177.584 0.051 0.000 1.072 194 A CA -0.699 51.436 52.037 0.163 0.000 0.691 194 A CB 0.856 20.050 19.000 0.323 0.000 1.291 194 A HN 0.725 nan 8.150 nan 0.000 0.404 195 D N 0.990 121.450 120.400 0.101 0.000 2.400 195 D HA 0.264 4.899 4.640 -0.008 0.000 0.238 195 D C 0.170 176.534 176.300 0.106 0.000 1.157 195 D CA 0.646 54.688 54.000 0.071 0.000 0.889 195 D CB 0.526 41.370 40.800 0.075 0.000 1.199 195 D HN 0.425 nan 8.370 nan 0.000 0.436 196 R N 0.101 120.627 120.500 0.044 0.000 2.540 196 R HA 0.384 4.719 4.340 -0.008 0.000 0.287 196 R C 0.463 176.785 176.300 0.036 0.000 0.980 196 R CA -0.707 55.423 56.100 0.051 0.000 0.966 196 R CB 1.231 31.505 30.300 -0.044 0.000 1.106 196 R HN 0.468 nan 8.270 nan 0.000 0.480 197 T N -1.018 113.553 114.554 0.029 0.000 2.816 197 T HA 0.083 4.428 4.350 -0.008 0.000 0.282 197 T C 1.076 175.786 174.700 0.017 0.000 0.993 197 T CA -0.807 61.304 62.100 0.018 0.000 0.994 197 T CB 0.685 69.557 68.868 0.006 0.000 1.025 197 T HN 0.391 nan 8.240 nan 0.000 0.529 198 N N 0.065 118.775 118.700 0.017 0.000 2.104 198 N HA -0.100 4.635 4.740 -0.008 0.000 0.190 198 N C 1.679 177.204 175.510 0.024 0.000 1.024 198 N CA 0.875 53.936 53.050 0.019 0.000 0.853 198 N CB -0.813 37.684 38.487 0.016 0.000 1.008 198 N HN 0.555 nan 8.380 nan 0.000 0.424 199 L N 1.785 123.024 121.223 0.025 0.000 2.083 199 L HA -0.156 4.179 4.340 -0.008 0.000 0.209 199 L C 2.142 179.047 176.870 0.059 0.000 1.083 199 L CA 1.606 56.467 54.840 0.035 0.000 0.752 199 L CB -0.594 41.483 42.059 0.028 0.000 0.899 199 L HN 0.175 nan 8.230 nan 0.000 0.433 200 Q N -0.665 119.172 119.800 0.061 0.000 2.079 200 Q HA -0.218 4.117 4.340 -0.008 0.000 0.200 200 Q C 2.027 178.075 176.000 0.080 0.000 0.974 200 Q CA 1.891 57.751 55.803 0.094 0.000 0.840 200 Q CB -0.155 28.587 28.738 0.006 0.000 0.898 200 Q HN 0.613 nan 8.270 nan 0.000 0.430 201 E N 0.315 120.539 120.200 0.039 0.000 2.338 201 E HA -0.121 4.224 4.350 -0.008 0.000 0.197 201 E C 1.513 178.139 176.600 0.043 0.000 1.007 201 E CA 0.717 57.138 56.400 0.034 0.000 0.849 201 E CB 0.011 29.722 29.700 0.018 0.000 0.774 201 E HN 0.308 nan 8.360 nan 0.000 0.506 202 A N 0.693 123.541 122.820 0.046 0.000 2.208 202 A HA -0.031 4.284 4.320 -0.008 0.000 0.209 202 A C 0.823 178.435 177.584 0.047 0.000 1.161 202 A CA 0.203 52.264 52.037 0.040 0.000 0.782 202 A CB 0.184 19.204 19.000 0.033 0.000 0.816 202 A HN 0.024 nan 8.150 nan 0.000 0.477 203 Q N -0.203 119.638 119.800 0.069 0.000 2.340 203 Q HA 0.224 4.559 4.340 -0.008 0.000 0.249 203 Q C -1.710 174.324 176.000 0.058 0.000 0.957 203 Q CA -2.080 53.765 55.803 0.070 0.000 0.882 203 Q CB 0.235 29.040 28.738 0.113 0.000 1.235 203 Q HN 0.135 nan 8.270 nan 0.000 0.439 204 P HA -0.079 nan 4.420 nan 0.000 0.218 204 P C -0.108 177.214 177.300 0.037 0.000 1.149 204 P CA 1.188 64.307 63.100 0.032 0.000 0.817 204 P CB 0.291 32.003 31.700 0.021 0.000 0.785 205 L N -0.794 120.454 121.223 0.042 0.000 2.295 205 L HA 0.652 4.987 4.340 -0.008 0.000 0.285 205 L C 0.560 177.486 176.870 0.093 0.000 1.035 205 L CA -0.440 54.428 54.840 0.046 0.000 0.806 205 L CB 1.053 43.121 42.059 0.014 0.000 1.214 205 L HN 0.082 nan 8.230 nan 0.000 0.426 206 G N 2.299 111.150 108.800 0.085 0.000 2.784 206 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.686 206 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.686 206 G C -1.442 173.497 174.900 0.064 0.000 1.156 206 G CA -0.876 44.285 45.100 0.100 0.000 0.757 206 G HN 0.744 nan 8.290 nan 0.000 0.642 207 N N 0.286 119.010 118.700 0.040 0.000 2.503 207 N HA 0.826 5.561 4.740 -0.008 0.000 0.287 207 N C -0.067 175.447 175.510 0.007 0.000 1.096 207 N CA 1.401 54.465 53.050 0.024 0.000 0.936 207 N CB 1.760 40.262 38.487 0.024 0.000 1.570 207 N HN 2.313 nan 8.380 nan 0.000 0.504 208 G N 1.720 110.519 108.800 -0.002 0.000 2.337 208 G HA2 0.063 4.018 3.960 -0.008 0.000 0.310 208 G HA3 0.063 4.018 3.960 -0.008 0.000 0.310 208 G C -0.458 174.427 174.900 -0.025 0.000 1.534 208 G CA -0.704 44.389 45.100 -0.012 0.000 0.982 208 G HN 0.422 nan 8.290 nan 0.000 0.672 209 K N -0.666 119.723 120.400 -0.019 0.000 2.393 209 K HA 0.149 4.464 4.320 -0.008 0.000 0.193 209 K C 0.458 177.036 176.600 -0.036 0.000 1.026 209 K CA 0.448 56.724 56.287 -0.018 0.000 1.064 209 K CB 0.374 32.873 32.500 -0.001 0.000 0.833 209 K HN 0.189 nan 8.250 nan 0.000 0.521 210 K N 0.792 121.157 120.400 -0.059 0.000 2.397 210 K HA 0.396 4.711 4.320 -0.008 0.000 0.253 210 K C -1.521 174.970 176.600 -0.183 0.000 0.932 210 K CA -0.357 55.877 56.287 -0.088 0.000 0.795 210 K CB 1.944 34.423 32.500 -0.035 0.000 1.159 210 K HN 0.018 nan 8.250 nan 0.000 0.424 211 A N 3.265 125.879 122.820 -0.343 0.000 2.306 211 A HA 0.600 4.915 4.320 -0.008 0.000 0.314 211 A C -0.930 176.435 177.584 -0.366 0.000 1.164 211 A CA -0.369 51.341 52.037 -0.545 0.000 0.822 211 A CB 0.510 18.691 19.000 -1.365 0.000 1.130 211 A HN 0.755 nan 8.150 nan 0.000 0.496 212 E N 0.744 120.795 120.200 -0.247 0.000 2.314 212 E HA 0.497 4.842 4.350 -0.008 0.000 0.272 212 E C -1.456 175.078 176.600 -0.110 0.000 0.884 212 E CA -0.514 55.796 56.400 -0.151 0.000 0.753 212 E CB 2.297 32.021 29.700 0.040 0.000 1.213 212 E HN 0.718 nan 8.360 nan 0.000 0.432 213 Q N 2.667 122.391 119.800 -0.127 0.000 2.289 213 Q HA 0.469 4.804 4.340 -0.008 0.000 0.270 213 Q C -1.382 174.649 176.000 0.053 0.000 1.038 213 Q CA -0.898 54.874 55.803 -0.053 0.000 0.812 213 Q CB 2.301 31.058 28.738 0.032 0.000 1.300 213 Q HN 0.552 nan 8.270 nan 0.000 0.427 214 W N 0.680 121.985 121.300 0.007 0.000 3.083 214 W HA 0.915 5.569 4.660 -0.009 0.000 0.333 214 W C -1.890 174.631 176.519 0.003 0.000 1.217 214 W CA -1.121 56.260 57.345 0.060 0.000 1.170 214 W CB 0.978 30.576 29.460 0.231 0.000 1.437 214 W HN 0.751 nan 8.180 nan 0.000 0.557 215 A N 1.777 124.808 122.820 0.352 0.000 2.574 215 A HA 0.784 5.099 4.320 -0.008 0.000 0.297 215 A C -0.711 177.026 177.584 0.255 0.000 1.062 215 A CA -0.537 51.598 52.037 0.164 0.000 0.686 215 A CB 1.515 20.498 19.000 -0.029 0.000 1.285 215 A HN 0.774 nan 8.150 nan 0.000 0.403 216 T N -0.916 113.779 114.554 0.235 0.000 2.912 216 T HA 0.875 5.220 4.350 -0.008 0.000 0.288 216 T C 0.051 174.769 174.700 0.031 0.000 1.030 216 T CA -0.254 61.938 62.100 0.153 0.000 1.020 216 T CB 1.955 70.976 68.868 0.254 0.000 1.056 216 T HN 1.891 nan 8.240 nan 0.000 0.480 217 G N 0.510 109.264 108.800 -0.077 0.000 2.667 217 G HA2 0.614 4.569 3.960 -0.008 0.000 0.298 217 G HA3 0.614 4.569 3.960 -0.008 0.000 0.298 217 G C -2.072 172.898 174.900 0.118 0.000 1.377 217 G CA -0.812 44.219 45.100 -0.115 0.000 0.964 217 G HN 0.860 nan 8.290 nan 0.000 0.493 218 L N 0.939 122.353 121.223 0.318 0.000 2.408 218 L HA 0.908 5.242 4.340 -0.008 0.000 0.268 218 L C -0.449 176.608 176.870 0.312 0.000 0.986 218 L CA -0.842 54.206 54.840 0.348 0.000 0.820 218 L CB 1.950 44.141 42.059 0.219 0.000 1.303 218 L HN 0.792 nan 8.230 nan 0.000 0.411 219 K N 3.046 123.546 120.400 0.166 0.000 2.536 219 K HA 0.520 4.835 4.320 -0.008 0.000 0.269 219 K C -2.100 174.407 176.600 -0.154 0.000 0.965 219 K CA -0.856 55.320 56.287 -0.185 0.000 0.860 219 K CB 1.980 34.069 32.500 -0.685 0.000 1.423 219 K HN 0.482 nan 8.250 nan 0.000 0.438 220 Y N 1.356 121.370 120.300 -0.478 0.000 2.350 220 Y HA 0.390 4.936 4.550 -0.007 0.000 0.338 220 Y C -1.661 173.889 175.900 -0.584 0.000 0.961 220 Y CA -0.681 57.049 58.100 -0.616 0.000 1.100 220 Y CB 2.004 40.081 38.460 -0.639 0.000 1.179 220 Y HN 0.870 nan 8.280 nan 0.000 0.454 221 D N 5.082 124.828 120.400 -1.091 0.000 2.429 221 D HA 0.639 5.274 4.640 -0.008 0.000 0.255 221 D C -1.591 174.280 176.300 -0.715 0.000 1.257 221 D CA 0.127 53.726 54.000 -0.668 0.000 0.890 221 D CB 0.356 40.942 40.800 -0.356 0.000 1.267 221 D HN 0.810 nan 8.370 nan 0.000 0.521 222 A N 2.303 124.652 122.820 -0.785 0.000 2.586 222 A HA 0.589 4.904 4.320 -0.008 0.000 0.291 222 A C -0.082 177.338 177.584 -0.273 0.000 1.062 222 A CA -0.623 51.092 52.037 -0.536 0.000 0.666 222 A CB 0.455 19.079 19.000 -0.626 0.000 1.281 222 A HN 0.319 nan 8.150 nan 0.000 0.421 223 N N 1.342 119.947 118.700 -0.158 0.000 2.721 223 N HA -0.214 4.521 4.740 -0.008 0.000 0.249 223 N C 0.280 175.730 175.510 -0.101 0.000 1.072 223 N CA 0.981 53.994 53.050 -0.061 0.000 0.710 223 N CB -0.918 37.601 38.487 0.054 0.000 0.993 223 N HN 0.771 nan 8.380 nan 0.000 0.547 224 N N -2.620 115.941 118.700 -0.230 0.000 2.863 224 N HA -0.207 4.528 4.740 -0.008 0.000 0.245 224 N C -0.595 174.620 175.510 -0.491 0.000 1.001 224 N CA 1.470 54.250 53.050 -0.451 0.000 0.901 224 N CB -1.037 37.042 38.487 -0.680 0.000 1.124 224 N HN 0.565 nan 8.380 nan 0.000 0.582 225 I N 0.407 120.885 120.570 -0.155 0.000 2.412 225 I HA 0.298 4.463 4.170 -0.008 0.000 0.296 225 I C -0.288 175.841 176.117 0.019 0.000 0.987 225 I CA -0.769 60.557 61.300 0.044 0.000 1.180 225 I CB 1.298 39.439 38.000 0.236 0.000 1.340 225 I HN -0.030 nan 8.210 nan 0.000 0.455 226 Y N 7.017 127.283 120.300 -0.057 0.000 2.327 226 Y HA 0.646 5.191 4.550 -0.007 0.000 0.325 226 Y C -1.478 174.417 175.900 -0.008 0.000 0.999 226 Y CA -0.619 57.430 58.100 -0.084 0.000 1.195 226 Y CB 1.076 39.461 38.460 -0.124 0.000 1.132 226 Y HN 0.346 nan 8.280 nan 0.000 0.455 227 L N 5.693 126.676 121.223 -0.400 0.000 2.385 227 L HA 0.991 5.326 4.340 -0.008 0.000 0.273 227 L C -0.727 175.919 176.870 -0.375 0.000 0.990 227 L CA -0.934 53.779 54.840 -0.211 0.000 0.821 227 L CB 1.965 43.991 42.059 -0.055 0.000 1.279 227 L HN 0.695 nan 8.230 nan 0.000 0.412 228 A N 2.407 125.137 122.820 -0.150 0.000 2.572 228 A HA 0.975 5.290 4.320 -0.008 0.000 0.295 228 A C -1.479 176.161 177.584 0.094 0.000 1.072 228 A CA -0.366 51.639 52.037 -0.054 0.000 0.691 228 A CB 2.018 21.002 19.000 -0.026 0.000 1.291 228 A HN 0.791 nan 8.150 nan 0.000 0.404 229 A N 1.252 124.161 122.820 0.149 0.000 2.449 229 A HA 0.804 5.119 4.320 -0.008 0.000 0.302 229 A C -0.886 176.796 177.584 0.163 0.000 1.048 229 A CA -0.610 51.516 52.037 0.148 0.000 0.708 229 A CB 1.208 20.288 19.000 0.133 0.000 1.274 229 A HN 0.839 nan 8.150 nan 0.000 0.410 230 N N -0.001 118.775 118.700 0.125 0.000 2.258 230 N HA 0.578 5.313 4.740 -0.008 0.000 0.299 230 N C -1.779 173.807 175.510 0.126 0.000 1.047 230 N CA -0.297 52.806 53.050 0.088 0.000 0.814 230 N CB 2.054 40.550 38.487 0.015 0.000 1.413 230 N HN 0.656 nan 8.380 nan 0.000 0.478 231 Y N 0.951 121.261 120.300 0.017 0.000 2.391 231 Y HA 0.741 5.287 4.550 -0.006 0.000 0.341 231 Y C -0.311 175.534 175.900 -0.092 0.000 0.965 231 Y CA -0.458 57.635 58.100 -0.011 0.000 1.067 231 Y CB 1.467 39.963 38.460 0.059 0.000 1.199 231 Y HN 0.563 nan 8.280 nan 0.000 0.450 232 G N 3.959 112.096 108.800 -1.104 0.000 2.695 232 G HA2 0.620 4.575 3.960 -0.008 0.000 0.290 232 G HA3 0.620 4.575 3.960 -0.008 0.000 0.290 232 G C -1.888 172.147 174.900 -1.441 0.000 1.410 232 G CA -0.996 43.385 45.100 -1.198 0.000 0.844 232 G HN 0.559 nan 8.290 nan 0.000 0.478 233 E N -0.764 118.485 120.200 -1.584 0.000 2.367 233 E HA 0.642 4.987 4.350 -0.008 0.000 0.273 233 E C -0.855 175.350 176.600 -0.658 0.000 0.903 233 E CA -0.900 54.916 56.400 -0.973 0.000 0.764 233 E CB 2.686 31.951 29.700 -0.726 0.000 1.252 233 E HN 0.670 nan 8.360 nan 0.000 0.446 234 T N -0.606 113.761 114.554 -0.312 0.000 2.906 234 T HA 0.638 4.983 4.350 -0.008 0.000 0.295 234 T C -0.627 174.029 174.700 -0.073 0.000 1.075 234 T CA -1.139 60.866 62.100 -0.159 0.000 1.005 234 T CB 1.568 70.380 68.868 -0.094 0.000 1.136 234 T HN 0.229 nan 8.240 nan 0.000 0.498 235 R N 2.210 122.679 120.500 -0.052 0.000 2.502 235 R HA 0.414 4.748 4.340 -0.008 0.000 0.300 235 R C -0.358 175.891 176.300 -0.086 0.000 0.984 235 R CA -0.710 55.370 56.100 -0.034 0.000 0.882 235 R CB 1.155 31.456 30.300 0.002 0.000 1.180 235 R HN 0.918 nan 8.270 nan 0.000 0.444 236 N N 0.969 119.641 118.700 -0.047 0.000 2.708 236 N HA -0.248 4.487 4.740 -0.008 0.000 0.249 236 N C 0.211 175.615 175.510 -0.176 0.000 1.097 236 N CA 1.364 54.372 53.050 -0.071 0.000 0.710 236 N CB -0.678 37.731 38.487 -0.129 0.000 1.032 236 N HN 0.793 nan 8.380 nan 0.000 0.551 237 A N -1.617 121.177 122.820 -0.042 0.000 2.048 237 A HA 0.180 4.495 4.320 -0.008 0.000 0.197 237 A C 0.788 178.559 177.584 0.312 0.000 1.486 237 A CA 0.469 52.496 52.037 -0.017 0.000 1.029 237 A CB 0.418 19.331 19.000 -0.144 0.000 1.101 237 A HN 0.163 nan 8.150 nan 0.000 0.470 238 T N 4.354 119.021 114.554 0.189 0.000 2.761 238 T HA 0.425 4.770 4.350 -0.008 0.000 0.296 238 T C -2.740 171.886 174.700 -0.124 0.000 0.934 238 T CA -0.931 61.160 62.100 -0.015 0.000 1.091 238 T CB 1.107 69.951 68.868 -0.040 0.000 0.896 238 T HN 0.212 nan 8.240 nan 0.000 0.515 239 P HA 0.367 nan 4.420 nan 0.000 0.276 239 P C -0.606 176.397 177.300 -0.495 0.000 1.230 239 P CA -0.392 62.267 63.100 -0.734 0.000 0.776 239 P CB 0.459 31.734 31.700 -0.708 0.000 0.888 240 I N -1.180 119.142 120.570 -0.414 0.000 2.969 240 I HA 0.696 4.861 4.170 -0.008 0.000 0.307 240 I C -0.969 175.023 176.117 -0.207 0.000 1.149 240 I CA -0.815 60.343 61.300 -0.236 0.000 1.008 240 I CB 2.613 40.529 38.000 -0.139 0.000 1.232 240 I HN 0.047 nan 8.210 nan 0.000 0.435 241 T N 2.458 116.925 114.554 -0.145 0.000 2.886 241 T HA 0.326 4.671 4.350 -0.008 0.000 0.292 241 T C -0.738 173.907 174.700 -0.090 0.000 1.012 241 T CA -0.480 61.547 62.100 -0.122 0.000 0.982 241 T CB 1.264 70.056 68.868 -0.128 0.000 1.018 241 T HN 0.642 nan 8.240 nan 0.000 0.451 242 N N 2.146 120.807 118.700 -0.064 0.000 2.462 242 N HA 0.193 4.928 4.740 -0.008 0.000 0.242 242 N C 0.850 176.303 175.510 -0.096 0.000 1.010 242 N CA -0.357 52.672 53.050 -0.035 0.000 0.939 242 N CB 0.844 39.353 38.487 0.037 0.000 1.127 242 N HN 0.487 nan 8.380 nan 0.000 0.509 243 K N 2.400 122.650 120.400 -0.249 0.000 2.365 243 K HA -0.029 4.286 4.320 -0.008 0.000 0.199 243 K C 0.631 177.016 176.600 -0.358 0.000 1.045 243 K CA 1.026 57.102 56.287 -0.351 0.000 0.962 243 K CB 0.116 32.326 32.500 -0.483 0.000 0.759 243 K HN 0.447 nan 8.250 nan 0.000 0.469 244 F N 0.348 120.292 119.950 -0.010 0.000 2.219 244 F HA -0.077 4.445 4.527 -0.009 0.000 0.294 244 F C 2.600 178.396 175.800 -0.007 0.000 1.086 244 F CA 1.028 59.025 58.000 -0.006 0.000 1.330 244 F CB -0.710 38.288 39.000 -0.003 0.000 1.047 244 F HN -0.008 nan 8.300 nan 0.000 0.495 245 T N -3.666 110.983 114.554 0.160 0.000 3.081 245 T HA 0.111 4.456 4.350 -0.008 0.000 0.250 245 T C 0.462 175.182 174.700 0.035 0.000 1.100 245 T CA 0.177 62.329 62.100 0.086 0.000 1.038 245 T CB -0.902 68.009 68.868 0.072 0.000 0.962 245 T HN 0.239 nan 8.240 nan 0.000 0.516 246 N N 0.916 119.620 118.700 0.006 0.000 2.714 246 N HA -0.133 4.602 4.740 -0.008 0.000 0.252 246 N C -0.877 174.620 175.510 -0.022 0.000 1.014 246 N CA 0.898 53.933 53.050 -0.024 0.000 0.735 246 N CB -1.272 37.203 38.487 -0.020 0.000 0.924 246 N HN 0.414 nan 8.380 nan 0.000 0.540 247 T N -0.421 114.121 114.554 -0.021 0.000 2.885 247 T HA 0.716 5.061 4.350 -0.008 0.000 0.285 247 T C -0.081 174.592 174.700 -0.045 0.000 1.019 247 T CA -0.339 61.749 62.100 -0.020 0.000 1.010 247 T CB 1.499 70.368 68.868 0.002 0.000 1.022 247 T HN 0.286 nan 8.240 nan 0.000 0.466 248 S N 1.141 116.808 115.700 -0.055 0.000 2.667 248 S HA 1.021 5.486 4.470 -0.008 0.000 0.292 248 S C 0.005 174.546 174.600 -0.099 0.000 1.126 248 S CA -0.027 58.112 58.200 -0.101 0.000 0.881 248 S CB 2.062 65.186 63.200 -0.127 0.000 1.132 248 S HN 1.203 nan 8.310 nan 0.000 0.492 249 G N 0.011 108.690 108.800 -0.202 0.000 2.564 249 G HA2 0.394 4.349 3.960 -0.008 0.000 0.139 249 G HA3 0.394 4.349 3.960 -0.008 0.000 0.139 249 G C -2.087 172.533 174.900 -0.466 0.000 1.147 249 G CA -0.653 44.352 45.100 -0.160 0.000 1.031 249 G HN 0.740 nan 8.290 nan 0.000 0.482 250 F N 1.053 120.984 119.950 -0.032 0.000 2.588 250 F HA 0.758 5.280 4.527 -0.009 0.000 0.310 250 F C 0.627 176.402 175.800 -0.041 0.000 1.082 250 F CA -0.256 57.718 58.000 -0.044 0.000 0.929 250 F CB 2.377 41.365 39.000 -0.021 0.000 1.254 250 F HN 0.725 nan 8.300 nan 0.000 0.455 251 A N 2.241 125.125 122.820 0.108 0.000 2.450 251 A HA 0.214 4.529 4.320 -0.008 0.000 0.255 251 A C 1.112 178.733 177.584 0.062 0.000 1.096 251 A CA -0.373 51.695 52.037 0.053 0.000 0.778 251 A CB 0.032 19.041 19.000 0.015 0.000 1.031 251 A HN 0.867 nan 8.150 nan 0.000 0.494 252 N N 0.741 119.468 118.700 0.045 0.000 2.094 252 N HA -0.099 4.636 4.740 -0.008 0.000 0.191 252 N C 0.400 175.922 175.510 0.021 0.000 1.023 252 N CA 1.348 54.418 53.050 0.033 0.000 0.857 252 N CB 0.034 38.539 38.487 0.030 0.000 1.013 252 N HN 0.636 nan 8.380 nan 0.000 0.426 253 K N 0.253 120.663 120.400 0.016 0.000 2.523 253 K HA 0.214 4.529 4.320 -0.008 0.000 0.257 253 K C -1.200 175.393 176.600 -0.011 0.000 0.932 253 K CA -0.240 56.050 56.287 0.004 0.000 0.812 253 K CB 2.069 34.580 32.500 0.018 0.000 1.326 253 K HN 0.102 nan 8.250 nan 0.000 0.433 254 T N -0.262 114.265 114.554 -0.045 0.000 2.906 254 T HA 0.550 4.895 4.350 -0.008 0.000 0.295 254 T C -0.839 173.786 174.700 -0.126 0.000 1.075 254 T CA -0.777 61.284 62.100 -0.065 0.000 1.005 254 T CB 1.914 70.746 68.868 -0.061 0.000 1.136 254 T HN 0.454 nan 8.240 nan 0.000 0.498 255 Q N 1.423 121.156 119.800 -0.112 0.000 2.310 255 Q HA 0.464 4.799 4.340 -0.008 0.000 0.270 255 Q C -1.514 174.375 176.000 -0.186 0.000 1.025 255 Q CA -0.873 54.835 55.803 -0.159 0.000 0.772 255 Q CB 1.749 30.502 28.738 0.025 0.000 1.253 255 Q HN 0.637 nan 8.270 nan 0.000 0.450 256 D N 1.937 122.107 120.400 -0.384 0.000 2.505 256 D HA 0.432 5.066 4.640 -0.008 0.000 0.249 256 D C -1.230 174.923 176.300 -0.246 0.000 1.082 256 D CA -0.403 53.425 54.000 -0.286 0.000 0.839 256 D CB 2.689 43.319 40.800 -0.283 0.000 1.317 256 D HN 0.182 nan 8.370 nan 0.000 0.497 257 V N 2.832 122.684 119.914 -0.103 0.000 2.638 257 V HA 0.570 4.685 4.120 -0.008 0.000 0.306 257 V C -1.620 174.413 176.094 -0.102 0.000 1.052 257 V CA -0.516 61.791 62.300 0.013 0.000 0.885 257 V CB 1.764 33.692 31.823 0.175 0.000 0.999 257 V HN 0.367 nan 8.190 nan 0.000 0.424 258 L N 7.090 128.292 121.223 -0.035 0.000 2.410 258 L HA 0.683 5.018 4.340 -0.008 0.000 0.270 258 L C -0.854 176.047 176.870 0.051 0.000 0.983 258 L CA -0.129 54.675 54.840 -0.060 0.000 0.822 258 L CB 1.967 43.993 42.059 -0.056 0.000 1.285 258 L HN 0.452 nan 8.230 nan 0.000 0.409 259 L N 3.517 124.787 121.223 0.080 0.000 2.381 259 L HA 0.906 5.241 4.340 -0.008 0.000 0.268 259 L C -0.975 175.976 176.870 0.135 0.000 0.997 259 L CA -0.988 53.932 54.840 0.134 0.000 0.818 259 L CB 2.410 44.577 42.059 0.179 0.000 1.310 259 L HN 0.247 nan 8.230 nan 0.000 0.416 260 V N 1.125 121.125 119.914 0.143 0.000 2.808 260 V HA 0.838 4.953 4.120 -0.008 0.000 0.308 260 V C -0.744 175.447 176.094 0.161 0.000 1.099 260 V CA -0.533 61.866 62.300 0.165 0.000 0.920 260 V CB 2.011 33.955 31.823 0.201 0.000 1.014 260 V HN 0.861 nan 8.190 nan 0.000 0.425 261 A N 4.075 126.990 122.820 0.159 0.000 2.381 261 A HA 0.898 5.213 4.320 -0.008 0.000 0.299 261 A C -0.944 176.734 177.584 0.157 0.000 1.049 261 A CA -0.525 51.599 52.037 0.145 0.000 0.715 261 A CB 1.710 20.776 19.000 0.111 0.000 1.222 261 A HN 0.783 nan 8.150 nan 0.000 0.428 262 Q N 0.213 120.119 119.800 0.177 0.000 2.456 262 Q HA 0.587 4.922 4.340 -0.008 0.000 0.284 262 Q C -2.027 174.060 176.000 0.144 0.000 1.061 262 Q CA -0.696 55.194 55.803 0.146 0.000 0.799 262 Q CB 2.983 31.787 28.738 0.109 0.000 1.445 262 Q HN 0.735 nan 8.270 nan 0.000 0.411 263 Y N 0.731 120.985 120.300 -0.077 0.000 2.457 263 Y HA 0.330 4.875 4.550 -0.009 0.000 0.343 263 Y C -1.370 174.350 175.900 -0.301 0.000 0.994 263 Y CA -0.672 57.293 58.100 -0.225 0.000 1.031 263 Y CB 2.209 40.444 38.460 -0.375 0.000 1.246 263 Y HN 0.547 nan 8.280 nan 0.000 0.449 264 Q N 5.080 124.340 119.800 -0.899 0.000 2.400 264 Q HA 0.409 4.744 4.340 -0.008 0.000 0.255 264 Q C -1.899 173.677 176.000 -0.706 0.000 1.008 264 Q CA -0.275 55.167 55.803 -0.602 0.000 0.841 264 Q CB 0.178 28.649 28.738 -0.445 0.000 1.220 264 Q HN 0.530 nan 8.270 nan 0.000 0.474 265 F N 2.001 121.775 119.950 -0.293 0.000 2.459 265 F HA 0.104 4.626 4.527 -0.008 0.000 0.346 265 F C 1.298 176.903 175.800 -0.325 0.000 1.128 265 F CA -0.020 57.820 58.000 -0.267 0.000 1.268 265 F CB 0.799 39.435 39.000 -0.607 0.000 1.161 265 F HN 0.601 nan 8.300 nan 0.000 0.583 266 D N 1.740 122.189 120.400 0.081 0.000 2.182 266 D HA -0.224 4.410 4.640 -0.008 0.000 0.201 266 D C 1.899 178.244 176.300 0.075 0.000 0.986 266 D CA 1.522 55.556 54.000 0.056 0.000 0.847 266 D CB -0.347 40.532 40.800 0.131 0.000 0.942 266 D HN 0.554 nan 8.370 nan 0.000 0.467 267 F N -1.442 118.600 119.950 0.153 0.000 2.802 267 F HA 0.354 4.876 4.527 -0.009 0.000 0.300 267 F C 1.547 177.396 175.800 0.083 0.000 1.168 267 F CA 0.539 58.613 58.000 0.122 0.000 1.433 267 F CB 0.054 39.131 39.000 0.127 0.000 1.115 267 F HN -0.007 nan 8.300 nan 0.000 0.582 268 G N 0.585 109.194 108.800 -0.318 0.000 2.284 268 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.201 268 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.201 268 G C -0.325 174.363 174.900 -0.354 0.000 0.998 268 G CA -0.171 44.688 45.100 -0.401 0.000 0.651 268 G HN 0.425 nan 8.290 nan 0.000 0.489 269 L N 1.704 122.736 121.223 -0.318 0.000 2.349 269 L HA 0.770 5.105 4.340 -0.008 0.000 0.275 269 L C 0.620 177.564 176.870 0.123 0.000 1.115 269 L CA -0.371 54.496 54.840 0.046 0.000 0.820 269 L CB 0.901 43.062 42.059 0.170 0.000 1.135 269 L HN 0.242 nan 8.230 nan 0.000 0.445 270 R N 6.969 127.555 120.500 0.143 0.000 2.443 270 R HA 0.445 4.780 4.340 -0.008 0.000 0.287 270 R C -2.671 173.713 176.300 0.140 0.000 1.425 270 R CA -1.705 54.468 56.100 0.121 0.000 1.300 270 R CB 0.955 31.345 30.300 0.149 0.000 1.129 270 R HN 0.476 nan 8.270 nan 0.000 0.577 271 P HA 0.045 nan 4.420 nan 0.000 0.272 271 P C -0.907 176.477 177.300 0.140 0.000 1.223 271 P CA -0.128 63.085 63.100 0.187 0.000 0.784 271 P CB 1.702 33.552 31.700 0.250 0.000 0.923 272 S N 1.734 117.513 115.700 0.131 0.000 2.547 272 S HA 0.735 5.200 4.470 -0.008 0.000 0.281 272 S C -0.528 174.153 174.600 0.134 0.000 1.118 272 S CA -0.826 57.446 58.200 0.120 0.000 0.947 272 S CB 0.206 63.462 63.200 0.093 0.000 1.053 272 S HN 0.399 nan 8.310 nan 0.000 0.482 273 I N 1.582 122.236 120.570 0.140 0.000 2.689 273 I HA 1.026 5.191 4.170 -0.008 0.000 0.299 273 I C -0.569 175.653 176.117 0.174 0.000 1.059 273 I CA -1.080 60.313 61.300 0.156 0.000 1.055 273 I CB 1.817 39.905 38.000 0.146 0.000 1.243 273 I HN 0.775 nan 8.210 nan 0.000 0.425 274 A N 3.481 126.427 122.820 0.211 0.000 2.610 274 A HA 0.800 5.115 4.320 -0.008 0.000 0.291 274 A C -2.250 175.479 177.584 0.242 0.000 1.086 274 A CA -0.517 51.645 52.037 0.209 0.000 0.677 274 A CB 1.756 20.869 19.000 0.187 0.000 1.278 274 A HN 0.891 nan 8.150 nan 0.000 0.414 275 Y N 0.211 120.482 120.300 -0.048 0.000 2.433 275 Y HA 0.675 5.220 4.550 -0.008 0.000 0.337 275 Y C -0.864 174.794 175.900 -0.404 0.000 1.026 275 Y CA -0.226 57.692 58.100 -0.303 0.000 1.037 275 Y CB 2.286 40.595 38.460 -0.251 0.000 1.245 275 Y HN 0.712 nan 8.280 nan 0.000 0.443 276 T N 6.680 120.350 114.554 -1.473 0.000 2.921 276 T HA 0.436 4.781 4.350 -0.008 0.000 0.297 276 T C -1.548 172.374 174.700 -1.296 0.000 1.013 276 T CA -0.945 60.398 62.100 -1.261 0.000 0.990 276 T CB 1.428 69.595 68.868 -1.168 0.000 1.023 276 T HN 0.559 nan 8.240 nan 0.000 0.447 277 K N 1.731 121.626 120.400 -0.841 0.000 2.565 277 K HA 0.594 4.909 4.320 -0.008 0.000 0.249 277 K C -1.318 175.127 176.600 -0.258 0.000 0.958 277 K CA -0.517 55.470 56.287 -0.499 0.000 0.806 277 K CB 1.640 33.920 32.500 -0.368 0.000 1.194 277 K HN 0.573 nan 8.250 nan 0.000 0.434 278 S N 4.224 119.819 115.700 -0.174 0.000 2.552 278 S HA 0.419 4.883 4.470 -0.008 0.000 0.314 278 S C -1.480 173.089 174.600 -0.051 0.000 1.099 278 S CA -0.868 57.274 58.200 -0.097 0.000 1.070 278 S CB 0.462 63.630 63.200 -0.054 0.000 0.998 278 S HN 0.573 nan 8.310 nan 0.000 0.474 279 K N 3.004 123.382 120.400 -0.037 0.000 2.323 279 K HA 0.789 5.104 4.320 -0.008 0.000 0.259 279 K C -0.487 176.108 176.600 -0.007 0.000 0.947 279 K CA -0.905 55.376 56.287 -0.011 0.000 0.819 279 K CB 1.780 34.282 32.500 0.005 0.000 1.109 279 K HN 0.456 nan 8.250 nan 0.000 0.429 280 A N 3.410 126.232 122.820 0.002 0.000 2.304 280 A HA 0.462 4.777 4.320 -0.008 0.000 0.301 280 A C -0.728 176.864 177.584 0.013 0.000 1.132 280 A CA -0.629 51.410 52.037 0.005 0.000 0.819 280 A CB 0.519 19.523 19.000 0.006 0.000 1.094 280 A HN 0.793 nan 8.150 nan 0.000 0.492 281 K N 0.723 121.132 120.400 0.015 0.000 2.426 281 K HA 0.436 4.751 4.320 -0.008 0.000 0.251 281 K C -1.259 175.355 176.600 0.023 0.000 0.941 281 K CA -0.861 55.439 56.287 0.021 0.000 0.808 281 K CB 1.603 34.118 32.500 0.025 0.000 1.265 281 K HN 0.647 nan 8.250 nan 0.000 0.432 282 D N 0.288 120.702 120.400 0.024 0.000 2.708 282 D HA -0.141 4.494 4.640 -0.008 0.000 0.236 282 D C -0.492 175.823 176.300 0.025 0.000 1.146 282 D CA 0.687 54.701 54.000 0.024 0.000 0.662 282 D CB -1.440 39.375 40.800 0.025 0.000 1.059 282 D HN 0.105 nan 8.370 nan 0.000 0.428 283 V N 1.531 121.460 119.914 0.025 0.000 2.508 283 V HA -0.007 4.108 4.120 -0.008 0.000 0.281 283 V C 1.160 177.269 176.094 0.026 0.000 1.041 283 V CA -0.428 61.887 62.300 0.025 0.000 1.016 283 V CB 1.060 32.897 31.823 0.024 0.000 0.984 283 V HN 0.093 nan 8.190 nan 0.000 0.478 284 E N 4.340 124.556 120.200 0.027 0.000 2.480 284 E HA 0.169 4.514 4.350 -0.008 0.000 0.258 284 E C 1.168 177.783 176.600 0.025 0.000 0.984 284 E CA 0.632 57.047 56.400 0.025 0.000 0.930 284 E CB 0.055 29.771 29.700 0.026 0.000 0.936 284 E HN 1.057 nan 8.360 nan 0.000 0.466 285 G N 2.586 111.399 108.800 0.022 0.000 2.199 285 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.254 285 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.254 285 G C 0.637 175.549 174.900 0.020 0.000 0.982 285 G CA 0.344 45.456 45.100 0.020 0.000 0.632 285 G HN 0.532 nan 8.290 nan 0.000 0.529 286 I N -0.713 119.871 120.570 0.024 0.000 4.228 286 I HA 0.538 4.703 4.170 -0.008 0.000 0.298 286 I C 1.936 178.066 176.117 0.022 0.000 1.206 286 I CA 1.684 63.000 61.300 0.026 0.000 1.322 286 I CB 0.541 38.564 38.000 0.040 0.000 1.411 286 I HN 1.220 nan 8.210 nan 0.000 0.454 287 G N 0.713 109.527 108.800 0.023 0.000 2.554 287 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.253 287 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.253 287 G C -0.820 174.095 174.900 0.024 0.000 1.172 287 G CA -0.116 44.997 45.100 0.022 0.000 0.950 287 G HN 0.193 nan 8.290 nan 0.000 0.557 288 D N 0.371 120.786 120.400 0.024 0.000 2.256 288 D HA 0.613 5.248 4.640 -0.008 0.000 0.250 288 D C -0.141 176.176 176.300 0.028 0.000 1.093 288 D CA 0.674 54.690 54.000 0.025 0.000 0.882 288 D CB 1.890 42.705 40.800 0.026 0.000 1.185 288 D HN 1.011 nan 8.370 nan 0.000 0.437 289 V N 2.260 122.190 119.914 0.027 0.000 2.924 289 V HA 0.197 4.312 4.120 -0.008 0.000 0.300 289 V C -1.619 174.491 176.094 0.026 0.000 1.227 289 V CA -0.849 61.470 62.300 0.032 0.000 0.954 289 V CB 2.301 34.148 31.823 0.039 0.000 1.055 289 V HN 0.357 nan 8.190 nan 0.000 0.429 290 D N 4.752 125.169 120.400 0.028 0.000 2.350 290 D HA 0.399 5.034 4.640 -0.008 0.000 0.249 290 D C 0.873 177.187 176.300 0.023 0.000 1.119 290 D CA 0.066 54.077 54.000 0.018 0.000 0.886 290 D CB 1.944 42.754 40.800 0.017 0.000 1.195 290 D HN 0.512 nan 8.370 nan 0.000 0.437 291 L N 0.740 121.973 121.223 0.017 0.000 2.388 291 L HA 0.199 4.534 4.340 -0.008 0.000 0.209 291 L C 0.228 177.127 176.870 0.049 0.000 1.061 291 L CA 0.324 55.182 54.840 0.032 0.000 0.834 291 L CB 0.302 42.385 42.059 0.041 0.000 1.029 291 L HN 0.108 nan 8.230 nan 0.000 0.473 292 V N 0.138 120.065 119.914 0.021 0.000 2.808 292 V HA 0.488 4.603 4.120 -0.008 0.000 0.308 292 V C -1.283 174.752 176.094 -0.098 0.000 1.099 292 V CA -0.666 61.653 62.300 0.030 0.000 0.920 292 V CB 2.005 33.840 31.823 0.019 0.000 1.014 292 V HN 0.211 nan 8.190 nan 0.000 0.425 293 N N 3.443 122.089 118.700 -0.089 0.000 2.905 293 N HA 0.433 5.168 4.740 -0.008 0.000 0.255 293 N C -1.648 173.771 175.510 -0.152 0.000 1.199 293 N CA -0.393 52.522 53.050 -0.225 0.000 0.911 293 N CB 1.535 39.972 38.487 -0.083 0.000 1.550 293 N HN 0.758 nan 8.380 nan 0.000 0.599 294 Y N 0.886 120.956 120.300 -0.384 0.000 2.624 294 Y HA 0.705 5.250 4.550 -0.008 0.000 0.334 294 Y C -1.853 173.765 175.900 -0.470 0.000 1.155 294 Y CA -1.390 56.506 58.100 -0.340 0.000 1.046 294 Y CB 0.564 38.794 38.460 -0.383 0.000 1.316 294 Y HN 0.067 nan 8.280 nan 0.000 0.457 295 F N 1.743 121.813 119.950 0.200 0.000 2.425 295 F HA 0.560 5.082 4.527 -0.009 0.000 0.331 295 F C 0.254 176.127 175.800 0.121 0.000 1.085 295 F CA -0.586 57.525 58.000 0.184 0.000 1.028 295 F CB 1.725 40.780 39.000 0.091 0.000 1.177 295 F HN 0.592 nan 8.300 nan 0.000 0.487 296 E N 1.881 122.260 120.200 0.298 0.000 2.222 296 E HA 0.549 4.894 4.350 -0.008 0.000 0.267 296 E C -1.880 174.796 176.600 0.127 0.000 0.884 296 E CA -0.588 55.882 56.400 0.116 0.000 0.764 296 E CB 2.510 32.299 29.700 0.149 0.000 1.169 296 E HN 0.513 nan 8.360 nan 0.000 0.413 297 V N 3.213 123.180 119.914 0.087 0.000 2.638 297 V HA 0.906 5.021 4.120 -0.008 0.000 0.306 297 V C -0.494 175.709 176.094 0.182 0.000 1.052 297 V CA 0.331 62.717 62.300 0.144 0.000 0.885 297 V CB 1.453 33.371 31.823 0.159 0.000 0.999 297 V HN 0.775 nan 8.190 nan 0.000 0.424 298 G N 3.953 112.850 108.800 0.162 0.000 2.600 298 G HA2 0.958 4.913 3.960 -0.008 0.000 0.293 298 G HA3 0.958 4.913 3.960 -0.008 0.000 0.293 298 G C -1.283 173.702 174.900 0.141 0.000 1.408 298 G CA -0.165 45.031 45.100 0.160 0.000 0.782 298 G HN 1.689 nan 8.290 nan 0.000 0.482 299 A N -0.731 122.170 122.820 0.135 0.000 2.577 299 A HA 0.821 5.136 4.320 -0.008 0.000 0.297 299 A C -0.655 176.992 177.584 0.104 0.000 1.060 299 A CA -0.401 51.710 52.037 0.123 0.000 0.697 299 A CB 1.503 20.591 19.000 0.146 0.000 1.281 299 A HN 1.047 nan 8.150 nan 0.000 0.402 300 T N 1.339 115.912 114.554 0.031 0.000 2.823 300 T HA 0.538 4.883 4.350 -0.008 0.000 0.279 300 T C -1.213 173.395 174.700 -0.153 0.000 0.998 300 T CA -0.014 62.025 62.100 -0.102 0.000 0.994 300 T CB 0.912 69.570 68.868 -0.351 0.000 0.960 300 T HN 0.526 nan 8.240 nan 0.000 0.448 301 Y N 2.782 122.898 120.300 -0.306 0.000 2.342 301 Y HA 0.468 5.013 4.550 -0.009 0.000 0.338 301 Y C -1.292 174.303 175.900 -0.508 0.000 0.965 301 Y CA -1.124 56.766 58.100 -0.350 0.000 1.159 301 Y CB 0.546 38.812 38.460 -0.323 0.000 1.157 301 Y HN 0.601 nan 8.280 nan 0.000 0.486 302 Y N 7.107 126.982 120.300 -0.709 0.000 2.425 302 Y HA 0.174 4.719 4.550 -0.009 0.000 0.347 302 Y C 0.271 175.757 175.900 -0.691 0.000 0.976 302 Y CA -0.392 57.413 58.100 -0.490 0.000 1.190 302 Y CB 0.216 38.491 38.460 -0.309 0.000 1.136 302 Y HN 0.702 nan 8.280 nan 0.000 0.517 303 F N 1.258 121.154 119.950 -0.089 0.000 2.163 303 F HA -0.140 4.383 4.527 -0.008 0.000 0.297 303 F C 0.849 176.668 175.800 0.033 0.000 1.094 303 F CA 1.040 59.056 58.000 0.027 0.000 1.290 303 F CB -0.090 39.002 39.000 0.154 0.000 1.017 303 F HN 0.585 nan 8.300 nan 0.000 0.483 304 N N -1.289 117.555 118.700 0.240 0.000 3.496 304 N HA 0.071 4.806 4.740 -0.008 0.000 0.331 304 N C -0.154 175.422 175.510 0.109 0.000 1.532 304 N CA -0.515 52.613 53.050 0.131 0.000 0.863 304 N CB 0.165 38.729 38.487 0.129 0.000 1.927 304 N HN -0.054 nan 8.380 nan 0.000 0.529 305 K N -1.087 119.339 120.400 0.044 0.000 2.504 305 K HA 0.216 4.531 4.320 -0.008 0.000 0.195 305 K C -0.089 176.523 176.600 0.019 0.000 1.036 305 K CA 1.215 57.505 56.287 0.004 0.000 0.984 305 K CB -0.382 32.097 32.500 -0.036 0.000 0.788 305 K HN 0.462 nan 8.250 nan 0.000 0.488 306 N N -0.734 117.992 118.700 0.043 0.000 2.273 306 N HA 0.149 4.884 4.740 -0.008 0.000 0.192 306 N C -0.768 174.737 175.510 -0.008 0.000 1.132 306 N CA -0.138 52.882 53.050 -0.050 0.000 0.887 306 N CB 0.623 39.093 38.487 -0.029 0.000 1.048 306 N HN 0.060 nan 8.380 nan 0.000 0.490 307 M N 0.792 120.490 119.600 0.164 0.000 2.326 307 M HA 0.443 4.918 4.480 -0.008 0.000 0.292 307 M C -1.620 174.921 176.300 0.402 0.000 1.081 307 M CA -0.581 54.875 55.300 0.260 0.000 0.919 307 M CB 1.826 34.569 32.600 0.239 0.000 1.634 307 M HN 0.060 nan 8.290 nan 0.000 0.451 308 S N 1.655 117.561 115.700 0.344 0.000 2.607 308 S HA 0.924 5.389 4.470 -0.008 0.000 0.273 308 S C -0.919 173.826 174.600 0.243 0.000 1.148 308 S CA -0.723 57.621 58.200 0.240 0.000 0.833 308 S CB 2.049 65.223 63.200 -0.044 0.000 1.130 308 S HN 0.799 nan 8.310 nan 0.000 0.470 309 T N 0.667 115.317 114.554 0.159 0.000 2.896 309 T HA 0.800 5.145 4.350 -0.008 0.000 0.297 309 T C -2.006 172.740 174.700 0.076 0.000 1.108 309 T CA -0.543 61.607 62.100 0.083 0.000 1.004 309 T CB 1.131 70.107 68.868 0.180 0.000 1.159 309 T HN 1.164 nan 8.240 nan 0.000 0.499 310 Y N -0.216 120.103 120.300 0.031 0.000 2.638 310 Y HA 0.812 5.357 4.550 -0.008 0.000 0.335 310 Y C -1.891 174.042 175.900 0.055 0.000 1.155 310 Y CA -1.309 56.798 58.100 0.012 0.000 1.046 310 Y CB 0.717 39.159 38.460 -0.030 0.000 1.303 310 Y HN 0.414 nan 8.280 nan 0.000 0.460 311 V N 1.720 121.834 119.914 0.333 0.000 2.760 311 V HA 0.506 4.621 4.120 -0.008 0.000 0.309 311 V C -1.557 174.704 176.094 0.278 0.000 1.077 311 V CA -0.523 61.942 62.300 0.275 0.000 0.910 311 V CB 1.821 33.741 31.823 0.163 0.000 1.008 311 V HN 0.827 nan 8.190 nan 0.000 0.424 312 D N 2.390 122.967 120.400 0.293 0.000 2.686 312 D HA 0.357 4.992 4.640 -0.008 0.000 0.249 312 D C -1.867 174.665 176.300 0.387 0.000 1.260 312 D CA -0.264 53.898 54.000 0.269 0.000 0.910 312 D CB 1.726 42.610 40.800 0.141 0.000 1.323 312 D HN 0.429 nan 8.370 nan 0.000 0.561 313 Y N 5.208 125.597 120.300 0.148 0.000 2.328 313 Y HA 0.459 5.004 4.550 -0.008 0.000 0.336 313 Y C -1.190 174.693 175.900 -0.028 0.000 0.960 313 Y CA -1.339 56.809 58.100 0.080 0.000 1.134 313 Y CB 0.688 39.191 38.460 0.071 0.000 1.166 313 Y HN 0.258 nan 8.280 nan 0.000 0.464 314 I N 8.607 129.031 120.570 -0.244 0.000 2.312 314 I HA 0.255 4.420 4.170 -0.008 0.000 0.290 314 I C -0.271 175.478 176.117 -0.613 0.000 1.008 314 I CA -0.606 60.307 61.300 -0.644 0.000 1.226 314 I CB 1.034 38.322 38.000 -1.187 0.000 1.371 314 I HN 0.589 nan 8.210 nan 0.000 0.468 315 I N 6.117 126.352 120.570 -0.559 0.000 2.269 315 I HA 0.138 4.303 4.170 -0.008 0.000 0.293 315 I C 0.585 176.657 176.117 -0.075 0.000 1.106 315 I CA -0.286 60.808 61.300 -0.343 0.000 1.248 315 I CB -0.038 37.801 38.000 -0.268 0.000 1.444 315 I HN 0.443 nan 8.210 nan 0.000 0.497 316 N N 5.090 123.746 118.700 -0.074 0.000 2.470 316 N HA 0.077 4.812 4.740 -0.008 0.000 0.268 316 N C 0.576 176.131 175.510 0.075 0.000 1.136 316 N CA 0.157 53.205 53.050 -0.003 0.000 0.961 316 N CB 1.065 39.553 38.487 0.001 0.000 1.067 316 N HN 0.419 nan 8.380 nan 0.000 0.468 317 Q N 2.471 122.330 119.800 0.099 0.000 2.247 317 Q HA 0.208 4.543 4.340 -0.008 0.000 0.211 317 Q C 0.079 176.129 176.000 0.084 0.000 0.861 317 Q CA -0.260 55.610 55.803 0.112 0.000 0.949 317 Q CB 0.684 29.508 28.738 0.143 0.000 1.115 317 Q HN 0.577 nan 8.270 nan 0.000 0.507 318 I N 3.566 124.182 120.570 0.076 0.000 2.775 318 I HA -0.091 4.074 4.170 -0.008 0.000 0.290 318 I C 0.941 177.101 176.117 0.072 0.000 1.203 318 I CA 0.402 61.744 61.300 0.071 0.000 1.433 318 I CB -0.024 38.023 38.000 0.078 0.000 1.354 318 I HN 0.183 nan 8.210 nan 0.000 0.579 319 D N 4.050 124.491 120.400 0.068 0.000 2.294 319 D HA 0.080 4.715 4.640 -0.008 0.000 0.250 319 D C 0.852 177.196 176.300 0.072 0.000 1.058 319 D CA -0.290 53.750 54.000 0.067 0.000 0.950 319 D CB 1.502 42.339 40.800 0.061 0.000 1.158 319 D HN 0.531 nan 8.370 nan 0.000 0.453 320 S N 0.757 116.499 115.700 0.070 0.000 2.442 320 S HA -0.219 4.246 4.470 -0.008 0.000 0.236 320 S C 0.680 175.338 174.600 0.097 0.000 1.007 320 S CA 1.149 59.395 58.200 0.077 0.000 0.965 320 S CB -0.484 62.756 63.200 0.067 0.000 0.773 320 S HN 0.663 nan 8.310 nan 0.000 0.504 321 D N 0.692 121.143 120.400 0.085 0.000 2.615 321 D HA 0.145 4.780 4.640 -0.008 0.000 0.236 321 D C 0.055 176.420 176.300 0.108 0.000 1.233 321 D CA -0.703 53.351 54.000 0.090 0.000 0.829 321 D CB -0.711 40.115 40.800 0.042 0.000 1.024 321 D HN 0.249 nan 8.370 nan 0.000 0.490 322 N N 1.875 120.652 118.700 0.129 0.000 2.359 322 N HA -0.121 4.614 4.740 -0.008 0.000 0.261 322 N C 0.876 176.516 175.510 0.218 0.000 1.267 322 N CA 0.189 53.318 53.050 0.132 0.000 0.864 322 N CB 0.783 39.333 38.487 0.106 0.000 1.063 322 N HN 0.075 nan 8.380 nan 0.000 0.474 323 K N 3.792 124.291 120.400 0.165 0.000 2.362 323 K HA -0.048 4.267 4.320 -0.008 0.000 0.200 323 K C 1.338 178.147 176.600 0.348 0.000 1.046 323 K CA 0.722 57.126 56.287 0.195 0.000 0.952 323 K CB 0.145 32.696 32.500 0.085 0.000 0.753 323 K HN 0.629 nan 8.250 nan 0.000 0.466 324 L N -0.512 120.852 121.223 0.235 0.000 2.585 324 L HA 0.114 4.449 4.340 -0.008 0.000 0.226 324 L C 0.938 177.775 176.870 -0.056 0.000 1.113 324 L CA 0.316 55.232 54.840 0.127 0.000 0.876 324 L CB 0.055 42.137 42.059 0.038 0.000 1.072 324 L HN 0.315 nan 8.230 nan 0.000 0.468 325 G N 0.606 109.404 108.800 -0.003 0.000 2.137 325 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.237 325 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.237 325 G C 0.241 175.061 174.900 -0.133 0.000 1.002 325 G CA 0.042 44.983 45.100 -0.265 0.000 0.702 325 G HN 0.079 nan 8.290 nan 0.000 0.515 326 V N 1.011 120.902 119.914 -0.039 0.000 2.617 326 V HA 0.424 4.539 4.120 -0.008 0.000 0.304 326 V C 1.745 177.841 176.094 0.004 0.000 1.040 326 V CA 0.475 62.764 62.300 -0.018 0.000 1.149 326 V CB 0.735 32.567 31.823 0.015 0.000 0.914 326 V HN 0.909 nan 8.190 nan 0.000 0.487 327 G N 3.658 112.455 108.800 -0.005 0.000 2.353 327 G HA2 0.244 4.199 3.960 -0.008 0.000 0.239 327 G HA3 0.244 4.199 3.960 -0.008 0.000 0.239 327 G C 0.906 175.838 174.900 0.053 0.000 1.295 327 G CA 0.268 45.378 45.100 0.017 0.000 0.884 327 G HN 1.066 nan 8.290 nan 0.000 0.537 328 S N 0.466 116.201 115.700 0.059 0.000 2.512 328 S HA 0.137 4.602 4.470 -0.008 0.000 0.216 328 S C 0.279 174.921 174.600 0.071 0.000 1.006 328 S CA -0.286 57.956 58.200 0.070 0.000 0.915 328 S CB 0.443 63.684 63.200 0.068 0.000 0.824 328 S HN 0.463 nan 8.310 nan 0.000 0.497 329 D N 2.808 123.249 120.400 0.070 0.000 2.329 329 D HA 0.393 5.028 4.640 -0.008 0.000 0.246 329 D C -0.446 175.899 176.300 0.075 0.000 1.111 329 D CA -0.163 53.882 54.000 0.075 0.000 0.941 329 D CB 0.706 41.552 40.800 0.076 0.000 1.169 329 D HN 0.164 nan 8.370 nan 0.000 0.441 330 D N -0.151 120.302 120.400 0.088 0.000 2.360 330 D HA 0.326 4.961 4.640 -0.008 0.000 0.242 330 D C -0.126 176.237 176.300 0.105 0.000 1.184 330 D CA 0.328 54.381 54.000 0.089 0.000 0.930 330 D CB 0.675 41.610 40.800 0.226 0.000 1.161 330 D HN 0.074 nan 8.370 nan 0.000 0.447 331 T N -0.144 114.451 114.554 0.068 0.000 2.952 331 T HA 0.462 4.807 4.350 -0.008 0.000 0.305 331 T C -0.746 174.084 174.700 0.217 0.000 1.064 331 T CA -0.660 61.496 62.100 0.093 0.000 1.008 331 T CB 1.606 70.430 68.868 -0.075 0.000 1.078 331 T HN 0.014 nan 8.240 nan 0.000 0.459 332 V N 2.037 122.137 119.914 0.311 0.000 2.448 332 V HA 0.833 4.948 4.120 -0.008 0.000 0.295 332 V C 0.050 176.418 176.094 0.458 0.000 1.025 332 V CA -0.902 61.623 62.300 0.375 0.000 0.859 332 V CB 1.416 33.371 31.823 0.221 0.000 0.988 332 V HN 1.111 nan 8.190 nan 0.000 0.431 333 A N 4.472 127.545 122.820 0.421 0.000 2.324 333 A HA 0.909 5.224 4.320 -0.008 0.000 0.330 333 A C -0.793 177.022 177.584 0.384 0.000 1.165 333 A CA -0.570 51.688 52.037 0.369 0.000 0.813 333 A CB 1.562 20.583 19.000 0.035 0.000 1.197 333 A HN 0.708 nan 8.150 nan 0.000 0.484 334 V N 1.331 121.474 119.914 0.382 0.000 2.588 334 V HA 0.774 4.889 4.120 -0.008 0.000 0.304 334 V C 0.482 176.565 176.094 -0.018 0.000 1.042 334 V CA 0.037 62.458 62.300 0.203 0.000 0.877 334 V CB 1.846 33.846 31.823 0.296 0.000 0.996 334 V HN 1.305 nan 8.190 nan 0.000 0.425 335 G N 3.266 111.784 108.800 -0.470 0.000 2.612 335 G HA2 0.799 4.754 3.960 -0.008 0.000 0.298 335 G HA3 0.799 4.754 3.960 -0.008 0.000 0.298 335 G C -1.773 172.798 174.900 -0.549 0.000 1.336 335 G CA -0.611 44.057 45.100 -0.721 0.000 0.953 335 G HN 0.736 nan 8.290 nan 0.000 0.482 336 I N 1.268 121.674 120.570 -0.273 0.000 2.478 336 I HA 0.630 4.795 4.170 -0.008 0.000 0.287 336 I C -1.259 174.834 176.117 -0.040 0.000 1.042 336 I CA -0.897 60.345 61.300 -0.097 0.000 1.067 336 I CB 1.940 39.927 38.000 -0.021 0.000 1.233 336 I HN 0.248 nan 8.210 nan 0.000 0.431 337 V N 7.889 127.829 119.914 0.043 0.000 2.483 337 V HA 0.308 4.423 4.120 -0.008 0.000 0.297 337 V C -1.078 175.107 176.094 0.151 0.000 1.027 337 V CA -0.640 61.710 62.300 0.083 0.000 0.855 337 V CB 1.480 33.376 31.823 0.122 0.000 0.995 337 V HN 0.608 nan 8.190 nan 0.000 0.424 338 Y N 5.640 125.975 120.300 0.059 0.000 2.328 338 Y HA 0.662 5.207 4.550 -0.008 0.000 0.337 338 Y C 0.088 176.072 175.900 0.140 0.000 1.008 338 Y CA -0.312 57.846 58.100 0.098 0.000 1.129 338 Y CB 1.294 39.801 38.460 0.079 0.000 1.185 338 Y HN 0.748 nan 8.280 nan 0.000 0.476 339 Q N 6.301 125.725 119.800 -0.627 0.000 2.421 339 Q HA 0.635 4.970 4.340 -0.008 0.000 0.280 339 Q C -1.833 173.916 176.000 -0.419 0.000 1.085 339 Q CA -0.901 54.680 55.803 -0.370 0.000 0.807 339 Q CB 2.811 31.458 28.738 -0.152 0.000 1.405 339 Q HN 0.651 nan 8.270 nan 0.000 0.419 340 F N 0.000 119.814 119.950 -0.227 0.000 2.286 340 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 340 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 340 F CB 0.000 39.027 39.000 0.045 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574