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 2qex_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 Q N 0.952 120.751 119.800 -0.002 0.000 2.499 2 Q HA -0.125 4.215 4.340 0.000 0.000 0.262 2 Q C -2.038 173.961 176.000 -0.001 0.000 1.328 2 Q CA 0.254 56.056 55.803 -0.002 0.000 0.794 2 Q CB -0.850 27.885 28.738 -0.006 0.000 0.888 2 Q HN 0.304 nan 8.270 nan 0.000 0.305 3 P HA 0.026 nan 4.420 nan 0.000 0.268 3 P C -0.179 177.121 177.300 0.001 0.000 1.208 3 P CA -0.024 63.077 63.100 0.002 0.000 0.777 3 P CB 0.761 32.463 31.700 0.004 0.000 0.875 4 S N 1.872 117.573 115.700 0.001 0.000 2.603 4 S HA 0.439 4.909 4.470 0.000 0.000 0.268 4 S C -0.144 174.458 174.600 0.004 0.000 1.317 4 S CA -0.366 57.835 58.200 0.001 0.000 1.012 4 S CB 0.085 63.286 63.200 0.002 0.000 0.926 4 S HN 0.516 nan 8.310 nan 0.000 0.539 5 R N 2.762 123.264 120.500 0.004 0.000 2.633 5 R HA 0.326 4.666 4.340 0.000 0.000 0.256 5 R C -3.086 173.219 176.300 0.008 0.000 1.131 5 R CA -1.126 54.978 56.100 0.007 0.000 0.994 5 R CB 0.545 30.849 30.300 0.007 0.000 1.261 5 R HN 0.540 nan 8.270 nan 0.000 0.446 6 P HA 0.172 nan 4.420 nan 0.000 0.269 6 P C -0.942 176.369 177.300 0.019 0.000 1.215 6 P CA -0.427 62.683 63.100 0.018 0.000 0.780 6 P CB 0.475 32.190 31.700 0.025 0.000 0.898 7 R N 1.088 121.598 120.500 0.017 0.000 2.738 7 R HA 0.269 4.609 4.340 0.000 0.000 0.268 7 R C -0.218 176.107 176.300 0.041 0.000 1.062 7 R CA -0.231 55.876 56.100 0.012 0.000 1.158 7 R CB -0.128 30.165 30.300 -0.011 0.000 1.046 7 R HN 0.130 nan 8.270 nan 0.000 0.493 8 K N 1.998 122.422 120.400 0.041 0.000 2.315 8 K HA 0.315 4.635 4.320 0.000 0.000 0.291 8 K C 0.483 177.217 176.600 0.223 0.000 1.074 8 K CA 0.852 57.205 56.287 0.109 0.000 0.936 8 K CB -0.003 32.559 32.500 0.104 0.000 1.049 8 K HN 0.925 nan 8.250 nan 0.000 0.471 9 G N 1.430 110.379 108.800 0.247 0.000 2.756 9 G HA2 -0.221 3.739 3.960 0.000 0.000 0.678 9 G HA3 -0.221 3.739 3.960 0.000 0.000 0.678 9 G C -0.763 174.331 174.900 0.324 0.000 1.349 9 G CA -0.412 44.907 45.100 0.364 0.000 0.847 9 G HN 0.546 nan 8.290 nan 0.000 0.548 10 S N -0.995 114.927 115.700 0.370 0.000 2.509 10 S HA 0.609 5.079 4.470 0.000 0.000 0.297 10 S C 1.025 175.856 174.600 0.384 0.000 1.118 10 S CA -0.831 57.567 58.200 0.331 0.000 1.074 10 S CB 1.091 64.519 63.200 0.379 0.000 1.038 10 S HN 0.883 nan 8.310 nan 0.000 0.498 11 L N 4.727 126.083 121.223 0.222 0.000 2.612 11 L HA 0.301 4.641 4.340 0.000 0.000 0.230 11 L C 1.957 178.881 176.870 0.089 0.000 1.140 11 L CA 0.782 55.720 54.840 0.164 0.000 0.896 11 L CB -0.958 41.139 42.059 0.063 0.000 1.065 11 L HN 0.916 nan 8.230 nan 0.000 0.447 12 G N -2.190 106.637 108.800 0.046 0.000 3.042 12 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 12 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 12 G C 0.602 175.231 174.900 -0.452 0.000 1.166 12 G CA -0.033 44.933 45.100 -0.224 0.000 0.767 12 G HN 0.266 nan 8.290 nan 0.000 0.546 13 F N 1.139 121.086 119.950 -0.005 0.000 2.908 13 F HA 0.495 5.022 4.527 0.000 0.000 0.328 13 F C 1.089 176.827 175.800 -0.103 0.000 1.211 13 F CA -0.817 57.142 58.000 -0.068 0.000 1.291 13 F CB 1.105 40.043 39.000 -0.103 0.000 0.962 13 F HN 0.095 nan 8.300 nan 0.000 0.505 14 G N 0.146 108.980 108.800 0.058 0.000 2.788 14 G HA2 0.650 4.610 3.960 0.000 0.000 0.293 14 G HA3 0.650 4.610 3.960 0.000 0.000 0.293 14 G C -2.468 172.439 174.900 0.012 0.000 1.305 14 G CA -1.305 43.818 45.100 0.038 0.000 1.005 14 G HN -0.064 nan 8.290 nan 0.000 0.496 15 P HA 0.343 nan 4.420 nan 0.000 0.271 15 P C -0.633 176.664 177.300 -0.005 0.000 1.216 15 P CA -0.496 62.632 63.100 0.045 0.000 0.776 15 P CB 1.196 32.928 31.700 0.054 0.000 0.881 16 R N 2.115 122.611 120.500 -0.006 0.000 3.206 16 R HA 0.094 4.434 4.340 0.000 0.000 0.209 16 R C 0.788 177.132 176.300 0.074 0.000 1.632 16 R CA 0.230 56.244 56.100 -0.144 0.000 1.234 16 R CB -0.546 29.677 30.300 -0.128 0.000 1.270 16 R HN 0.489 nan 8.270 nan 0.000 0.665 17 K N -0.110 120.353 120.400 0.106 0.000 2.352 17 K HA 0.497 4.817 4.320 0.000 0.000 0.240 17 K C -0.566 176.202 176.600 0.280 0.000 1.017 17 K CA -1.105 55.293 56.287 0.185 0.000 0.851 17 K CB 1.574 34.140 32.500 0.110 0.000 1.261 17 K HN 0.029 nan 8.250 nan 0.000 0.451 18 R N 0.826 121.453 120.500 0.213 0.000 2.623 18 R HA 0.023 4.363 4.340 0.000 0.000 0.271 18 R C 0.137 176.547 176.300 0.183 0.000 1.043 18 R CA -0.019 56.233 56.100 0.254 0.000 1.083 18 R CB 0.749 31.193 30.300 0.240 0.000 0.974 18 R HN 0.619 nan 8.270 nan 0.000 0.436 19 S N 0.951 116.696 115.700 0.075 0.000 2.562 19 S HA -0.012 4.458 4.470 0.000 0.000 0.281 19 S C 1.130 175.734 174.600 0.005 0.000 1.333 19 S CA -0.372 57.783 58.200 -0.075 0.000 1.052 19 S CB 1.086 64.063 63.200 -0.372 0.000 0.884 19 S HN 0.593 nan 8.310 nan 0.000 0.506 20 T N 3.510 118.065 114.554 0.003 0.000 2.809 20 T HA 0.062 4.412 4.350 0.000 0.000 0.260 20 T C 0.412 175.124 174.700 0.020 0.000 1.039 20 T CA 0.914 63.032 62.100 0.030 0.000 1.141 20 T CB -0.028 68.854 68.868 0.023 0.000 0.869 20 T HN 0.542 nan 8.240 nan 0.000 0.437 21 S N 0.885 116.571 115.700 -0.023 0.000 2.449 21 S HA 0.281 4.751 4.470 0.000 0.000 0.310 21 S C 0.772 175.325 174.600 -0.079 0.000 1.096 21 S CA -0.621 57.564 58.200 -0.024 0.000 1.095 21 S CB 2.214 65.401 63.200 -0.022 0.000 1.007 21 S HN 0.392 nan 8.310 nan 0.000 0.474 22 E N 2.558 122.736 120.200 -0.036 0.000 2.150 22 E HA -0.086 4.264 4.350 0.000 0.000 0.193 22 E C -0.033 176.515 176.600 -0.087 0.000 0.985 22 E CA 0.775 57.132 56.400 -0.071 0.000 0.814 22 E CB 0.212 29.956 29.700 0.072 0.000 0.752 22 E HN 0.524 nan 8.360 nan 0.000 0.466 23 T N 3.479 118.002 114.554 -0.051 0.000 2.779 23 T HA 0.177 4.527 4.350 0.000 0.000 0.296 23 T C -2.425 172.205 174.700 -0.117 0.000 0.938 23 T CA -1.308 60.752 62.100 -0.068 0.000 1.119 23 T CB 1.301 70.155 68.868 -0.023 0.000 0.891 23 T HN 0.064 nan 8.240 nan 0.000 0.526 24 P HA 0.234 nan 4.420 nan 0.000 0.272 24 P C -0.424 176.723 177.300 -0.256 0.000 1.223 24 P CA -0.481 62.459 63.100 -0.265 0.000 0.784 24 P CB 0.540 32.002 31.700 -0.396 0.000 0.923 25 R N 2.455 122.803 120.500 -0.253 0.000 2.472 25 R HA 0.339 4.679 4.340 0.000 0.000 0.294 25 R C -0.517 175.671 176.300 -0.186 0.000 1.243 25 R CA -0.598 55.413 56.100 -0.149 0.000 1.023 25 R CB -0.159 30.114 30.300 -0.044 0.000 1.157 25 R HN 0.461 nan 8.270 nan 0.000 0.530 26 F N 2.046 121.892 119.950 -0.173 0.000 2.607 26 F HA -0.102 4.425 4.527 0.000 0.000 0.374 26 F C 1.869 177.429 175.800 -0.401 0.000 1.104 26 F CA 0.637 58.408 58.000 -0.382 0.000 1.296 26 F CB 0.596 39.136 39.000 -0.767 0.000 1.085 26 F HN 0.551 nan 8.300 nan 0.000 0.584 27 N N -0.435 118.177 118.700 -0.145 0.000 2.187 27 N HA 0.179 4.919 4.740 0.000 0.000 0.212 27 N C -0.664 174.704 175.510 -0.237 0.000 1.152 27 N CA -0.226 52.733 53.050 -0.152 0.000 0.872 27 N CB 0.607 39.048 38.487 -0.076 0.000 1.025 27 N HN 0.310 nan 8.380 nan 0.000 0.514 28 S N -0.350 115.085 115.700 -0.441 0.000 2.541 28 S HA 0.472 4.942 4.470 0.000 0.000 0.271 28 S C -1.905 172.265 174.600 -0.716 0.000 1.133 28 S CA -0.715 57.245 58.200 -0.400 0.000 0.876 28 S CB 1.038 64.121 63.200 -0.194 0.000 1.105 28 S HN 0.335 nan 8.310 nan 0.000 0.470 29 W N 1.420 122.689 121.300 -0.053 0.000 2.864 29 W HA 0.531 5.191 4.660 0.000 0.000 0.343 29 W C -2.507 173.968 176.519 -0.073 0.000 1.109 29 W CA -1.916 55.377 57.345 -0.087 0.000 1.192 29 W CB 0.400 29.817 29.460 -0.072 0.000 1.426 29 W HN 0.433 nan 8.180 nan 0.000 0.529 30 P HA 0.080 nan 4.420 nan 0.000 0.271 30 P C -0.307 177.040 177.300 0.078 0.000 1.244 30 P CA -0.244 62.915 63.100 0.098 0.000 0.793 30 P CB 0.478 32.224 31.700 0.077 0.000 0.984 31 S N -0.397 115.326 115.700 0.039 0.000 2.584 31 S HA 0.211 4.681 4.470 0.000 0.000 0.273 31 S C -0.254 174.349 174.600 0.005 0.000 1.311 31 S CA -0.798 57.415 58.200 0.022 0.000 1.034 31 S CB 0.309 63.516 63.200 0.013 0.000 0.939 31 S HN 0.259 nan 8.310 nan 0.000 0.513 32 D N 2.759 123.156 120.400 -0.005 0.000 2.383 32 D HA 0.232 4.872 4.640 0.000 0.000 0.245 32 D C 0.003 176.290 176.300 -0.022 0.000 1.263 32 D CA 0.124 54.111 54.000 -0.021 0.000 0.936 32 D CB 0.535 41.319 40.800 -0.026 0.000 1.053 32 D HN 0.513 nan 8.370 nan 0.000 0.507 33 D N 1.194 121.578 120.400 -0.027 0.000 2.910 33 D HA 0.104 4.744 4.640 0.000 0.000 0.241 33 D C 1.638 177.916 176.300 -0.037 0.000 1.346 33 D CA -0.141 53.843 54.000 -0.026 0.000 1.227 33 D CB -0.359 40.429 40.800 -0.021 0.000 0.926 33 D HN 0.330 nan 8.370 nan 0.000 0.212 34 G N 0.614 109.388 108.800 -0.043 0.000 2.393 34 G HA2 -0.090 3.870 3.960 0.000 0.000 0.151 34 G HA3 -0.090 3.870 3.960 0.000 0.000 0.151 34 G C 0.300 175.157 174.900 -0.071 0.000 1.696 34 G CA 0.203 45.271 45.100 -0.054 0.000 1.004 34 G HN 0.240 nan 8.290 nan 0.000 0.430 35 Q N 0.445 120.189 119.800 -0.093 0.000 2.256 35 Q HA 0.316 4.656 4.340 0.000 0.000 0.232 35 Q C -2.317 173.584 176.000 -0.164 0.000 0.965 35 Q CA -1.589 54.134 55.803 -0.132 0.000 0.908 35 Q CB 0.798 29.444 28.738 -0.153 0.000 1.209 35 Q HN 0.193 nan 8.270 nan 0.000 0.489 36 P HA 0.191 nan 4.420 nan 0.000 0.270 36 P C -0.710 176.448 177.300 -0.236 0.000 1.223 36 P CA 0.130 63.097 63.100 -0.221 0.000 0.785 36 P CB 0.526 32.062 31.700 -0.274 0.000 0.923 37 G N -0.598 108.200 108.800 -0.002 0.000 2.361 37 G HA2 0.289 4.249 3.960 0.000 0.000 0.299 37 G HA3 0.289 4.249 3.960 0.000 0.000 0.299 37 G C -1.416 173.494 174.900 0.018 0.000 1.544 37 G CA -0.710 44.444 45.100 0.091 0.000 0.860 37 G HN 0.342 nan 8.290 nan 0.000 0.610 38 V N 0.628 120.549 119.914 0.013 0.000 2.655 38 V HA 0.196 4.316 4.120 0.000 0.000 0.300 38 V C 0.842 176.915 176.094 -0.035 0.000 1.044 38 V CA 0.403 62.684 62.300 -0.031 0.000 1.095 38 V CB 1.329 33.163 31.823 0.017 0.000 0.952 38 V HN 0.721 nan 8.190 nan 0.000 0.485 39 Q N 3.035 122.801 119.800 -0.057 0.000 2.526 39 Q HA 0.526 4.866 4.340 0.000 0.000 0.353 39 Q C 0.451 176.581 176.000 0.216 0.000 0.977 39 Q CA 0.006 55.818 55.803 0.016 0.000 1.027 39 Q CB 1.047 29.788 28.738 0.005 0.000 1.272 39 Q HN 1.010 nan 8.270 nan 0.000 0.420 40 G N 0.152 109.124 108.800 0.287 0.000 2.358 40 G HA2 0.341 4.301 3.960 0.000 0.000 0.301 40 G HA3 0.341 4.301 3.960 0.000 0.000 0.301 40 G C -2.150 173.126 174.900 0.626 0.000 1.539 40 G CA -0.690 44.729 45.100 0.532 0.000 0.893 40 G HN 0.120 nan 8.290 nan 0.000 0.636 41 F N 0.064 120.332 119.950 0.530 0.000 2.754 41 F HA 0.894 5.421 4.527 0.000 0.000 0.320 41 F C -0.246 175.791 175.800 0.395 0.000 1.156 41 F CA 0.214 58.442 58.000 0.379 0.000 0.950 41 F CB 2.054 41.244 39.000 0.316 0.000 1.388 41 F HN 1.269 nan 8.300 nan 0.000 0.485 42 A N 0.485 123.358 122.820 0.089 0.000 2.594 42 A HA 0.921 5.241 4.320 0.000 0.000 0.291 42 A C -1.069 176.560 177.584 0.075 0.000 1.105 42 A CA -0.119 51.975 52.037 0.095 0.000 0.694 42 A CB 1.455 20.366 19.000 -0.150 0.000 1.291 42 A HN 1.542 nan 8.150 nan 0.000 0.410 43 G N -1.355 107.405 108.800 -0.066 0.000 2.634 43 G HA2 0.581 4.541 3.960 0.000 0.000 0.309 43 G HA3 0.581 4.541 3.960 0.000 0.000 0.309 43 G C -2.147 172.490 174.900 -0.439 0.000 1.299 43 G CA -0.433 44.590 45.100 -0.130 0.000 0.798 43 G HN 0.677 nan 8.290 nan 0.000 0.490 44 Y N 0.443 120.797 120.300 0.090 0.000 2.350 44 Y HA 0.508 5.058 4.550 0.000 0.000 0.338 44 Y C 0.593 176.464 175.900 -0.048 0.000 0.961 44 Y CA -0.789 57.337 58.100 0.043 0.000 1.100 44 Y CB 2.309 40.834 38.460 0.109 0.000 1.179 44 Y HN 0.476 nan 8.280 nan 0.000 0.454 45 K N 1.924 122.339 120.400 0.025 0.000 2.451 45 K HA 0.336 4.656 4.320 0.000 0.000 0.280 45 K C 0.187 176.502 176.600 -0.475 0.000 1.020 45 K CA 0.596 56.784 56.287 -0.166 0.000 1.008 45 K CB 0.699 33.118 32.500 -0.134 0.000 0.917 45 K HN 0.929 nan 8.250 nan 0.000 0.478 46 A N 3.658 126.032 122.820 -0.744 0.000 1.983 46 A HA 0.452 4.772 4.320 0.000 0.000 0.207 46 A C 0.720 177.605 177.584 -1.166 0.000 1.412 46 A CA 0.964 52.094 52.037 -1.511 0.000 0.750 46 A CB 0.118 18.345 19.000 -1.288 0.000 1.047 46 A HN 0.873 nan 8.150 nan 0.000 0.504 47 G N -1.833 106.399 108.800 -0.946 0.000 2.325 47 G HA2 0.467 4.427 3.960 0.000 0.000 0.295 47 G HA3 0.467 4.427 3.960 0.000 0.000 0.295 47 G C -1.291 173.392 174.900 -0.363 0.000 1.274 47 G CA -0.504 44.222 45.100 -0.623 0.000 0.857 47 G HN 0.232 nan 8.290 nan 0.000 0.499 48 M N 0.172 119.745 119.600 -0.045 0.000 2.644 48 M HA 0.737 5.217 4.480 0.000 0.000 0.304 48 M C -0.168 176.250 176.300 0.196 0.000 1.215 48 M CA -0.631 54.703 55.300 0.057 0.000 0.871 48 M CB 2.759 35.383 32.600 0.040 0.000 1.740 48 M HN 0.828 nan 8.290 nan 0.000 0.464 49 T N -2.282 112.357 114.554 0.141 0.000 2.626 49 T HA 0.560 4.910 4.350 0.000 0.000 0.299 49 T C -1.322 173.468 174.700 0.149 0.000 1.181 49 T CA -0.979 61.197 62.100 0.125 0.000 1.053 49 T CB 1.471 70.351 68.868 0.020 0.000 1.566 49 T HN 0.817 nan 8.240 nan 0.000 0.486 50 H N -1.452 117.622 119.070 0.007 0.000 2.946 50 H HA 0.899 5.455 4.556 0.000 0.000 0.365 50 H C -1.605 173.715 175.328 -0.014 0.000 1.197 50 H CA -1.058 54.998 56.048 0.013 0.000 1.131 50 H CB 1.487 31.272 29.762 0.039 0.000 1.849 50 H HN 0.625 nan 8.280 nan 0.000 0.555 51 V N 0.999 120.974 119.914 0.102 0.000 3.160 51 V HA 0.532 4.652 4.120 0.000 0.000 0.310 51 V C -1.236 174.943 176.094 0.142 0.000 1.181 51 V CA -0.729 61.589 62.300 0.030 0.000 1.047 51 V CB 2.369 34.193 31.823 0.000 0.000 1.068 51 V HN 0.661 nan 8.190 nan 0.000 0.441 52 V N 4.798 124.801 119.914 0.149 0.000 2.448 52 V HA 0.637 4.757 4.120 0.000 0.000 0.295 52 V C -0.692 175.462 176.094 0.100 0.000 1.025 52 V CA -0.462 61.931 62.300 0.155 0.000 0.859 52 V CB 1.284 33.226 31.823 0.198 0.000 0.988 52 V HN 0.660 nan 8.190 nan 0.000 0.431 53 L N 4.342 125.610 121.223 0.076 0.000 2.333 53 L HA 0.655 4.995 4.340 0.000 0.000 0.263 53 L C -0.261 176.636 176.870 0.045 0.000 1.014 53 L CA -0.494 54.378 54.840 0.053 0.000 0.820 53 L CB 2.330 44.414 42.059 0.043 0.000 1.352 53 L HN 0.382 nan 8.230 nan 0.000 0.421 54 V N 1.773 121.708 119.914 0.036 0.000 2.465 54 V HA 0.285 4.405 4.120 0.000 0.000 0.279 54 V C 0.319 176.429 176.094 0.027 0.000 1.045 54 V CA -0.881 61.437 62.300 0.030 0.000 0.938 54 V CB 1.220 33.058 31.823 0.025 0.000 0.986 54 V HN 0.688 nan 8.190 nan 0.000 0.467 55 N N 3.833 122.549 118.700 0.027 0.000 2.417 55 N HA -0.064 4.676 4.740 0.000 0.000 0.272 55 N C 0.742 176.268 175.510 0.026 0.000 1.304 55 N CA 0.490 53.556 53.050 0.028 0.000 0.906 55 N CB 0.664 39.167 38.487 0.026 0.000 1.135 55 N HN 0.687 nan 8.380 nan 0.000 0.483 56 D N 2.147 122.564 120.400 0.028 0.000 2.183 56 D HA -0.089 4.551 4.640 0.000 0.000 0.205 56 D C -0.210 176.110 176.300 0.033 0.000 0.962 56 D CA 0.439 54.456 54.000 0.027 0.000 0.849 56 D CB 0.285 41.100 40.800 0.025 0.000 0.978 56 D HN 0.648 nan 8.370 nan 0.000 0.488 57 E N 2.122 122.346 120.200 0.039 0.000 2.603 57 E HA -0.059 4.291 4.350 0.000 0.000 0.242 57 E C -1.529 175.090 176.600 0.032 0.000 1.083 57 E CA -1.038 55.387 56.400 0.041 0.000 0.950 57 E CB 1.109 30.835 29.700 0.044 0.000 0.952 57 E HN 0.124 nan 8.360 nan 0.000 0.498 58 P HA -0.134 nan 4.420 nan 0.000 0.226 58 P C 0.140 177.452 177.300 0.020 0.000 1.153 58 P CA 0.923 64.037 63.100 0.023 0.000 0.777 58 P CB 0.387 32.101 31.700 0.023 0.000 0.794 59 N N -0.635 118.078 118.700 0.022 0.000 2.280 59 N HA 0.012 4.752 4.740 0.000 0.000 0.192 59 N C 0.579 176.100 175.510 0.018 0.000 1.109 59 N CA 0.258 53.319 53.050 0.019 0.000 0.855 59 N CB 0.194 38.692 38.487 0.018 0.000 0.974 59 N HN 0.081 nan 8.380 nan 0.000 0.482 60 S N 1.425 117.137 115.700 0.021 0.000 2.537 60 S HA 0.292 4.762 4.470 0.000 0.000 0.275 60 S C -1.746 172.864 174.600 0.017 0.000 1.272 60 S CA -1.348 56.864 58.200 0.020 0.000 1.050 60 S CB 1.403 64.617 63.200 0.024 0.000 0.961 60 S HN -0.089 nan 8.310 nan 0.000 0.496 61 P HA 0.099 nan 4.420 nan 0.000 0.239 61 P C 0.351 177.660 177.300 0.013 0.000 1.184 61 P CA 0.686 63.794 63.100 0.013 0.000 0.760 61 P CB 0.120 31.827 31.700 0.012 0.000 0.884 62 R N -0.484 120.025 120.500 0.016 0.000 2.508 62 R HA 0.098 4.438 4.340 0.000 0.000 0.300 62 R C 0.339 176.650 176.300 0.018 0.000 0.970 62 R CA -0.176 55.934 56.100 0.016 0.000 1.102 62 R CB 0.187 30.498 30.300 0.018 0.000 1.246 62 R HN 0.357 nan 8.270 nan 0.000 0.539 63 E N 0.462 120.673 120.200 0.018 0.000 2.529 63 E HA 0.051 4.401 4.350 0.000 0.000 0.259 63 E C 0.721 177.332 176.600 0.017 0.000 0.966 63 E CA 0.903 57.315 56.400 0.019 0.000 0.937 63 E CB 0.396 30.108 29.700 0.019 0.000 0.923 63 E HN 0.240 nan 8.360 nan 0.000 0.468 64 G N 3.258 112.069 108.800 0.018 0.000 2.213 64 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 64 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 64 G C 0.223 175.133 174.900 0.017 0.000 0.991 64 G CA 0.197 45.307 45.100 0.017 0.000 0.629 64 G HN 0.507 nan 8.290 nan 0.000 0.517 65 M N 0.822 120.434 119.600 0.019 0.000 2.371 65 M HA 0.437 4.917 4.480 0.000 0.000 0.301 65 M C 0.462 176.776 176.300 0.024 0.000 1.173 65 M CA -0.658 54.654 55.300 0.019 0.000 1.020 65 M CB 0.622 33.232 32.600 0.017 0.000 1.490 65 M HN 0.032 nan 8.290 nan 0.000 0.485 66 E N 1.785 121.999 120.200 0.024 0.000 2.404 66 E HA 0.140 4.490 4.350 0.000 0.000 0.261 66 E C -0.922 175.699 176.600 0.036 0.000 1.074 66 E CA 0.299 56.718 56.400 0.032 0.000 0.917 66 E CB 0.894 30.611 29.700 0.029 0.000 0.965 66 E HN 0.477 nan 8.360 nan 0.000 0.433 67 E N 0.573 120.801 120.200 0.047 0.000 2.397 67 E HA 0.155 4.505 4.350 0.000 0.000 0.293 67 E C -1.543 175.097 176.600 0.066 0.000 0.930 67 E CA -0.272 56.157 56.400 0.048 0.000 0.793 67 E CB 1.329 31.054 29.700 0.042 0.000 1.259 67 E HN 0.226 nan 8.360 nan 0.000 0.406 68 T N 2.625 117.219 114.554 0.067 0.000 2.780 68 T HA 0.407 4.757 4.350 0.000 0.000 0.294 68 T C -0.580 174.165 174.700 0.075 0.000 0.949 68 T CA -0.284 61.871 62.100 0.092 0.000 1.074 68 T CB 0.838 69.751 68.868 0.075 0.000 0.910 68 T HN 0.180 nan 8.240 nan 0.000 0.501 69 V N 6.623 126.595 119.914 0.098 0.000 2.638 69 V HA 0.395 4.515 4.120 0.000 0.000 0.306 69 V C -2.454 173.699 176.094 0.099 0.000 1.052 69 V CA -2.294 60.053 62.300 0.078 0.000 0.885 69 V CB 2.026 33.886 31.823 0.062 0.000 0.999 69 V HN 0.650 nan 8.190 nan 0.000 0.424 70 P HA 0.411 nan 4.420 nan 0.000 0.275 70 P C -1.082 176.258 177.300 0.066 0.000 1.227 70 P CA -0.151 62.999 63.100 0.084 0.000 0.781 70 P CB 1.039 32.769 31.700 0.050 0.000 0.906 71 V N 2.824 122.777 119.914 0.066 0.000 2.709 71 V HA 0.372 4.492 4.120 0.000 0.000 0.308 71 V C -0.150 175.956 176.094 0.019 0.000 1.062 71 V CA -0.418 61.906 62.300 0.039 0.000 0.901 71 V CB 2.494 34.336 31.823 0.032 0.000 1.003 71 V HN 0.434 nan 8.190 nan 0.000 0.425 72 T N 3.685 118.239 114.554 -0.001 0.000 2.767 72 T HA 0.507 4.857 4.350 0.000 0.000 0.284 72 T C -0.231 174.433 174.700 -0.061 0.000 0.973 72 T CA -0.295 61.778 62.100 -0.045 0.000 0.996 72 T CB 1.399 70.240 68.868 -0.046 0.000 0.927 72 T HN 0.366 nan 8.240 nan 0.000 0.456 73 V N 5.475 125.297 119.914 -0.152 0.000 2.465 73 V HA 0.472 4.592 4.120 0.000 0.000 0.279 73 V C 0.044 176.021 176.094 -0.196 0.000 1.045 73 V CA -0.490 61.706 62.300 -0.173 0.000 0.938 73 V CB 0.703 32.350 31.823 -0.294 0.000 0.986 73 V HN 0.767 nan 8.190 nan 0.000 0.467 74 I N 3.822 124.371 120.570 -0.036 0.000 2.534 74 I HA 0.369 4.539 4.170 0.000 0.000 0.288 74 I C -0.070 176.120 176.117 0.121 0.000 1.077 74 I CA -0.544 60.767 61.300 0.018 0.000 1.051 74 I CB 2.265 40.339 38.000 0.123 0.000 1.234 74 I HN 0.572 nan 8.210 nan 0.000 0.425 75 E N 4.582 124.867 120.200 0.141 0.000 2.223 75 E HA 0.193 4.543 4.350 0.000 0.000 0.282 75 E C -0.282 176.452 176.600 0.223 0.000 1.046 75 E CA -0.083 56.451 56.400 0.224 0.000 0.857 75 E CB 0.913 30.780 29.700 0.279 0.000 1.055 75 E HN 0.558 nan 8.360 nan 0.000 0.409 76 T N 0.870 115.537 114.554 0.188 0.000 3.427 76 T HA 0.331 4.681 4.350 0.000 0.000 0.306 76 T C -2.561 172.265 174.700 0.209 0.000 1.733 76 T CA -2.098 60.123 62.100 0.203 0.000 1.599 76 T CB 0.324 69.246 68.868 0.090 0.000 0.964 76 T HN 0.105 nan 8.240 nan 0.000 0.701 77 P HA 0.327 nan 4.420 nan 0.000 0.272 77 P C -2.555 174.886 177.300 0.235 0.000 1.240 77 P CA -1.359 61.846 63.100 0.175 0.000 0.791 77 P CB -0.316 31.480 31.700 0.160 0.000 0.978 78 P HA 0.154 nan 4.420 nan 0.000 0.269 78 P C -0.242 177.067 177.300 0.014 0.000 1.209 78 P CA 0.633 63.840 63.100 0.178 0.000 0.776 78 P CB 0.352 32.105 31.700 0.087 0.000 0.876 79 M N 1.860 121.341 119.600 -0.197 0.000 2.840 79 M HA 0.525 5.005 4.480 0.000 0.000 0.283 79 M C 0.132 176.327 176.300 -0.174 0.000 1.136 79 M CA -0.697 54.367 55.300 -0.394 0.000 0.857 79 M CB 1.552 33.715 32.600 -0.729 0.000 1.644 79 M HN 0.096 nan 8.290 nan 0.000 0.520 80 R N 0.075 120.469 120.500 -0.176 0.000 2.510 80 R HA 0.502 4.842 4.340 0.000 0.000 0.294 80 R C -1.341 174.980 176.300 0.035 0.000 1.056 80 R CA -0.493 55.600 56.100 -0.012 0.000 0.918 80 R CB 1.821 32.046 30.300 -0.125 0.000 1.187 80 R HN 0.774 nan 8.270 nan 0.000 0.437 81 A N 3.239 126.057 122.820 -0.004 0.000 2.539 81 A HA 0.212 4.532 4.320 0.000 0.000 0.306 81 A C 1.034 178.570 177.584 -0.080 0.000 1.392 81 A CA -0.402 51.561 52.037 -0.123 0.000 1.060 81 A CB 0.145 18.953 19.000 -0.321 0.000 1.134 81 A HN 0.587 nan 8.150 nan 0.000 0.542 82 V N 1.276 121.167 119.914 -0.039 0.000 3.129 82 V HA 0.263 4.383 4.120 0.000 0.000 0.259 82 V C 1.217 177.080 176.094 -0.386 0.000 1.116 82 V CA 1.573 63.851 62.300 -0.037 0.000 1.127 82 V CB -1.395 30.528 31.823 0.166 0.000 0.742 82 V HN 1.040 nan 8.190 nan 0.000 0.474 83 A N -0.275 122.233 122.820 -0.521 0.000 2.599 83 A HA 0.732 5.052 4.320 0.000 0.000 0.290 83 A C -1.842 175.511 177.584 -0.385 0.000 1.101 83 A CA -0.373 51.249 52.037 -0.692 0.000 0.674 83 A CB 1.839 19.913 19.000 -1.544 0.000 1.277 83 A HN 0.002 nan 8.150 nan 0.000 0.419 84 L N 1.402 122.450 121.223 -0.291 0.000 2.372 84 L HA 0.583 4.923 4.340 0.000 0.000 0.273 84 L C -0.395 176.411 176.870 -0.107 0.000 0.989 84 L CA -0.242 54.502 54.840 -0.161 0.000 0.841 84 L CB 1.019 43.011 42.059 -0.112 0.000 1.225 84 L HN 0.946 nan 8.230 nan 0.000 0.414 85 R N 3.875 124.329 120.500 -0.076 0.000 2.474 85 R HA 0.812 5.152 4.340 0.000 0.000 0.295 85 R C -0.985 175.318 176.300 0.004 0.000 0.980 85 R CA -0.280 55.795 56.100 -0.041 0.000 0.934 85 R CB 1.766 32.044 30.300 -0.036 0.000 1.101 85 R HN 0.781 nan 8.270 nan 0.000 0.469 86 A N 3.504 126.306 122.820 -0.030 0.000 2.355 86 A HA 0.589 4.909 4.320 0.000 0.000 0.324 86 A C -1.726 175.837 177.584 -0.035 0.000 1.117 86 A CA -0.558 51.500 52.037 0.035 0.000 0.785 86 A CB 0.946 19.957 19.000 0.019 0.000 1.254 86 A HN 0.692 nan 8.150 nan 0.000 0.453 87 Y N 0.161 120.462 120.300 0.002 0.000 2.509 87 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 87 Y C 0.503 176.417 175.900 0.023 0.000 1.038 87 Y CA -0.506 57.606 58.100 0.019 0.000 1.089 87 Y CB 1.891 40.364 38.460 0.020 0.000 1.241 87 Y HN 0.814 nan 8.280 nan 0.000 0.468 88 E N 0.120 120.424 120.200 0.173 0.000 2.256 88 E HA 0.415 4.766 4.350 0.000 0.000 0.267 88 E C -1.668 175.010 176.600 0.129 0.000 0.892 88 E CA -1.107 55.365 56.400 0.121 0.000 0.775 88 E CB 1.672 31.421 29.700 0.081 0.000 1.207 88 E HN 0.317 nan 8.360 nan 0.000 0.420 89 D N 2.421 122.881 120.400 0.100 0.000 2.316 89 D HA 0.190 4.830 4.640 0.000 0.000 0.245 89 D C -0.482 175.868 176.300 0.084 0.000 1.171 89 D CA 0.151 54.203 54.000 0.088 0.000 0.856 89 D CB 1.423 42.262 40.800 0.065 0.000 1.090 89 D HN 0.573 nan 8.370 nan 0.000 0.476 90 T N -0.820 113.793 114.554 0.100 0.000 2.916 90 T HA 0.493 4.843 4.350 0.000 0.000 0.292 90 T C -2.253 172.491 174.700 0.073 0.000 1.064 90 T CA -2.064 60.105 62.100 0.114 0.000 1.011 90 T CB 2.086 71.066 68.868 0.186 0.000 1.152 90 T HN -0.163 nan 8.240 nan 0.000 0.510 91 P HA 0.094 nan 4.420 nan 0.000 0.236 91 P C -0.541 176.495 177.300 -0.441 0.000 1.172 91 P CA 0.723 63.683 63.100 -0.235 0.000 0.759 91 P CB -0.341 31.150 31.700 -0.348 0.000 0.843 92 Y N -1.484 118.836 120.300 0.034 0.000 2.698 92 Y HA 0.476 5.026 4.550 0.000 0.000 0.261 92 Y C 1.481 177.407 175.900 0.044 0.000 1.104 92 Y CA -0.075 58.046 58.100 0.035 0.000 1.145 92 Y CB 0.244 38.724 38.460 0.034 0.000 1.191 92 Y HN -0.050 nan 8.280 nan 0.000 0.564 93 G N 0.570 109.449 108.800 0.131 0.000 2.615 93 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 93 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 93 G C -0.742 174.239 174.900 0.136 0.000 1.339 93 G CA -1.017 44.151 45.100 0.113 0.000 0.884 93 G HN 0.180 nan 8.290 nan 0.000 0.559 94 Q N 0.120 120.004 119.800 0.140 0.000 2.259 94 Q HA 0.655 4.995 4.340 0.000 0.000 0.249 94 Q C 0.314 176.484 176.000 0.283 0.000 0.914 94 Q CA -0.123 55.803 55.803 0.205 0.000 0.904 94 Q CB 1.261 30.096 28.738 0.161 0.000 1.213 94 Q HN 0.513 nan 8.270 nan 0.000 0.428 95 R N 2.063 122.737 120.500 0.289 0.000 2.673 95 R HA 0.394 4.734 4.340 0.000 0.000 0.281 95 R C -2.716 173.565 176.300 -0.032 0.000 0.991 95 R CA -2.250 53.949 56.100 0.164 0.000 0.896 95 R CB 1.698 32.053 30.300 0.092 0.000 1.201 95 R HN 0.370 nan 8.270 nan 0.000 0.457 96 P HA -0.016 nan 4.420 nan 0.000 0.262 96 P C 0.009 177.170 177.300 -0.232 0.000 1.199 96 P CA 0.296 63.081 63.100 -0.524 0.000 0.763 96 P CB 0.648 32.135 31.700 -0.355 0.000 0.790 97 L N 2.990 124.090 121.223 -0.205 0.000 2.185 97 L HA 0.145 4.485 4.340 0.000 0.000 0.198 97 L C 0.322 177.166 176.870 -0.042 0.000 1.079 97 L CA 1.419 56.215 54.840 -0.074 0.000 0.780 97 L CB 0.254 42.295 42.059 -0.029 0.000 0.955 97 L HN 0.407 nan 8.230 nan 0.000 0.462 98 T N -1.855 112.675 114.554 -0.039 0.000 2.786 98 T HA 0.379 4.729 4.350 0.000 0.000 0.316 98 T C -1.388 173.338 174.700 0.043 0.000 1.503 98 T CA -0.860 61.254 62.100 0.024 0.000 1.019 98 T CB 2.114 71.014 68.868 0.053 0.000 1.415 98 T HN 0.021 nan 8.240 nan 0.000 0.496 99 E N 0.084 120.366 120.200 0.138 0.000 2.312 99 E HA 0.690 5.040 4.350 0.000 0.000 0.267 99 E C -1.375 175.406 176.600 0.303 0.000 0.894 99 E CA -1.135 55.367 56.400 0.169 0.000 0.773 99 E CB 2.724 32.590 29.700 0.278 0.000 1.241 99 E HN 0.342 nan 8.360 nan 0.000 0.432 100 V N 2.196 122.212 119.914 0.170 0.000 2.409 100 V HA 0.321 4.441 4.120 0.000 0.000 0.290 100 V C -1.000 175.181 176.094 0.146 0.000 1.017 100 V CA -0.785 61.682 62.300 0.279 0.000 0.841 100 V CB 0.232 32.117 31.823 0.103 0.000 1.003 100 V HN 0.631 nan 8.190 nan 0.000 0.426 101 W N 2.597 124.093 121.300 0.328 0.000 2.639 101 W HA 0.766 5.426 4.660 0.000 0.000 0.465 101 W C 0.991 177.644 176.519 0.223 0.000 1.742 101 W CA -0.015 57.470 57.345 0.233 0.000 1.798 101 W CB 0.685 30.218 29.460 0.121 0.000 1.950 101 W HN 0.616 nan 8.180 nan 0.000 0.713 102 T N -3.553 111.292 114.554 0.484 0.000 2.573 102 T HA 0.398 4.748 4.350 0.000 0.000 0.259 102 T C -0.290 174.359 174.700 -0.086 0.000 0.886 102 T CA -0.438 61.734 62.100 0.120 0.000 1.110 102 T CB 1.491 70.324 68.868 -0.058 0.000 1.421 102 T HN 0.317 nan 8.240 nan 0.000 0.523 103 D N -0.448 119.707 120.400 -0.409 0.000 2.403 103 D HA 0.146 4.786 4.640 0.000 0.000 0.280 103 D C -0.103 175.709 176.300 -0.813 0.000 1.091 103 D CA 0.078 53.795 54.000 -0.473 0.000 0.884 103 D CB 0.419 41.128 40.800 -0.151 0.000 1.427 103 D HN 0.623 nan 8.370 nan 0.000 0.504 104 E N 0.897 120.727 120.200 -0.617 0.000 2.104 104 E HA 0.288 4.638 4.350 0.000 0.000 0.278 104 E C -0.696 175.649 176.600 -0.424 0.000 1.127 104 E CA 0.132 56.306 56.400 -0.378 0.000 0.897 104 E CB 0.367 29.975 29.700 -0.154 0.000 1.043 104 E HN 0.060 nan 8.360 nan 0.000 0.410 105 F N 0.572 120.599 119.950 0.130 0.000 2.579 105 F HA 0.226 4.753 4.527 0.000 0.000 0.324 105 F C 0.761 176.661 175.800 0.167 0.000 1.058 105 F CA -1.259 56.840 58.000 0.166 0.000 0.944 105 F CB 1.214 40.291 39.000 0.128 0.000 1.245 105 F HN 0.421 nan 8.300 nan 0.000 0.477 106 H N 0.874 120.145 119.070 0.336 0.000 2.790 106 H HA 0.002 4.558 4.556 0.000 0.000 0.358 106 H C 1.163 176.586 175.328 0.159 0.000 1.103 106 H CA 0.673 56.860 56.048 0.232 0.000 1.426 106 H CB 1.671 31.610 29.762 0.294 0.000 1.424 106 H HN 0.819 nan 8.280 nan 0.000 0.599 107 S N 2.679 118.068 115.700 -0.518 0.000 2.440 107 S HA -0.171 4.299 4.470 0.000 0.000 0.240 107 S C 0.858 175.380 174.600 -0.131 0.000 1.014 107 S CA 1.623 59.651 58.200 -0.288 0.000 0.980 107 S CB -0.024 62.993 63.200 -0.305 0.000 0.775 107 S HN 0.783 nan 8.310 nan 0.000 0.499 108 E N -0.199 119.991 120.200 -0.016 0.000 2.734 108 E HA 0.317 4.667 4.350 0.000 0.000 0.211 108 E C 0.806 177.505 176.600 0.164 0.000 0.991 108 E CA -0.239 56.247 56.400 0.144 0.000 1.065 108 E CB 0.471 30.289 29.700 0.196 0.000 1.047 108 E HN 0.301 nan 8.360 nan 0.000 0.470 109 L N 2.000 123.308 121.223 0.141 0.000 2.275 109 L HA -0.113 4.227 4.340 0.000 0.000 0.215 109 L C 1.527 178.362 176.870 -0.058 0.000 1.119 109 L CA 1.696 56.521 54.840 -0.025 0.000 0.790 109 L CB -0.071 41.933 42.059 -0.092 0.000 0.919 109 L HN 0.141 nan 8.230 nan 0.000 0.443 110 D N -1.472 118.907 120.400 -0.035 0.000 2.363 110 D HA -0.164 4.476 4.640 0.000 0.000 0.226 110 D C 1.761 178.041 176.300 -0.032 0.000 1.020 110 D CA 0.434 54.402 54.000 -0.054 0.000 0.892 110 D CB -0.344 40.428 40.800 -0.047 0.000 0.900 110 D HN 0.374 nan 8.370 nan 0.000 0.531 111 R N -0.568 119.925 120.500 -0.011 0.000 2.275 111 R HA 0.106 4.447 4.340 0.000 0.000 0.199 111 R C 0.988 177.283 176.300 -0.008 0.000 0.989 111 R CA 0.966 57.065 56.100 -0.001 0.000 1.016 111 R CB 0.362 30.674 30.300 0.020 0.000 0.918 111 R HN 0.204 nan 8.270 nan 0.000 0.473 112 T N -0.697 113.845 114.554 -0.020 0.000 3.176 112 T HA 0.262 4.612 4.350 0.000 0.000 0.259 112 T C 0.548 175.227 174.700 -0.035 0.000 0.978 112 T CA -0.059 62.031 62.100 -0.017 0.000 1.050 112 T CB 0.438 69.303 68.868 -0.005 0.000 1.136 112 T HN -0.090 nan 8.240 nan 0.000 0.465 113 L N 1.622 122.808 121.223 -0.063 0.000 2.358 113 L HA 0.556 4.896 4.340 0.000 0.000 0.268 113 L C -0.628 176.164 176.870 -0.129 0.000 1.032 113 L CA -0.987 53.796 54.840 -0.094 0.000 0.805 113 L CB 0.748 42.736 42.059 -0.117 0.000 1.253 113 L HN 0.007 nan 8.230 nan 0.000 0.452 114 D N 1.396 121.700 120.400 -0.161 0.000 2.499 114 D HA 0.221 4.861 4.640 0.000 0.000 0.225 114 D C -0.304 175.831 176.300 -0.274 0.000 1.124 114 D CA -0.175 53.720 54.000 -0.174 0.000 0.938 114 D CB 1.260 41.972 40.800 -0.148 0.000 1.014 114 D HN 0.050 nan 8.370 nan 0.000 0.517 115 V N 3.528 123.260 119.914 -0.303 0.000 2.720 115 V HA -0.026 4.094 4.120 0.000 0.000 0.307 115 V C -1.730 174.109 176.094 -0.425 0.000 1.071 115 V CA -0.785 61.231 62.300 -0.472 0.000 1.199 115 V CB -0.186 31.367 31.823 -0.449 0.000 0.900 115 V HN 0.331 nan 8.190 nan 0.000 0.494 116 P HA 0.162 nan 4.420 nan 0.000 0.266 116 P C 0.372 177.611 177.300 -0.100 0.000 1.215 116 P CA 0.146 63.023 63.100 -0.372 0.000 0.763 116 P CB 0.509 31.901 31.700 -0.513 0.000 0.806 117 E N 0.882 121.042 120.200 -0.067 0.000 2.340 117 E HA 0.051 4.401 4.350 0.000 0.000 0.198 117 E C -0.270 176.354 176.600 0.040 0.000 0.961 117 E CA 0.387 56.794 56.400 0.010 0.000 0.905 117 E CB 0.428 30.120 29.700 -0.013 0.000 0.884 117 E HN 0.508 nan 8.360 nan 0.000 0.491 118 D N 0.068 120.484 120.400 0.027 0.000 2.686 118 D HA 0.259 4.899 4.640 0.000 0.000 0.249 118 D C -1.215 175.156 176.300 0.117 0.000 1.260 118 D CA -0.263 53.773 54.000 0.059 0.000 0.910 118 D CB 1.674 42.491 40.800 0.029 0.000 1.323 118 D HN 0.006 nan 8.370 nan 0.000 0.561 119 H N 0.403 119.483 119.070 0.017 0.000 2.977 119 H HA 0.433 4.989 4.556 0.000 0.000 0.350 119 H C -1.719 173.638 175.328 0.048 0.000 1.238 119 H CA -0.691 55.374 56.048 0.029 0.000 1.124 119 H CB 2.048 31.850 29.762 0.066 0.000 1.866 119 H HN 0.111 nan 8.280 nan 0.000 0.550 120 D N 2.342 122.421 120.400 -0.534 0.000 2.405 120 D HA 0.282 4.922 4.640 0.000 0.000 0.264 120 D C -2.184 173.812 176.300 -0.508 0.000 1.240 120 D CA -1.959 51.824 54.000 -0.363 0.000 0.893 120 D CB 1.234 41.933 40.800 -0.169 0.000 1.198 120 D HN 0.303 nan 8.370 nan 0.000 0.514 121 P HA -0.013 nan 4.420 nan 0.000 0.229 121 P C 0.419 177.673 177.300 -0.077 0.000 1.150 121 P CA 0.814 63.817 63.100 -0.161 0.000 0.765 121 P CB 0.525 32.216 31.700 -0.014 0.000 0.783 122 D N -1.081 119.267 120.400 -0.086 0.000 2.566 122 D HA 0.061 4.701 4.640 0.000 0.000 0.253 122 D C 1.976 178.256 176.300 -0.034 0.000 0.992 122 D CA 0.676 54.651 54.000 -0.042 0.000 0.940 122 D CB -0.494 40.286 40.800 -0.032 0.000 1.095 122 D HN 0.008 nan 8.370 nan 0.000 0.480 123 A N 1.859 124.651 122.820 -0.047 0.000 1.908 123 A HA -0.121 4.199 4.320 0.000 0.000 0.218 123 A C 2.328 179.907 177.584 -0.009 0.000 1.181 123 A CA 2.376 54.398 52.037 -0.025 0.000 0.627 123 A CB -0.694 18.289 19.000 -0.029 0.000 0.818 123 A HN 0.246 nan 8.150 nan 0.000 0.445 124 A N -0.526 122.285 122.820 -0.014 0.000 1.858 124 A HA -0.201 4.119 4.320 0.000 0.000 0.216 124 A C 2.060 179.661 177.584 0.028 0.000 1.190 124 A CA 1.834 53.889 52.037 0.030 0.000 0.617 124 A CB -0.667 18.378 19.000 0.074 0.000 0.827 124 A HN 0.656 nan 8.150 nan 0.000 0.443 125 E N -0.424 119.786 120.200 0.017 0.000 2.085 125 E HA -0.264 4.086 4.350 0.000 0.000 0.194 125 E C 2.055 178.668 176.600 0.021 0.000 0.994 125 E CA 1.416 57.828 56.400 0.018 0.000 0.801 125 E CB -0.150 29.555 29.700 0.010 0.000 0.743 125 E HN 0.747 nan 8.360 nan 0.000 0.453 126 E N 0.434 120.643 120.200 0.014 0.000 2.051 126 E HA -0.292 4.058 4.350 0.000 0.000 0.192 126 E C 2.183 178.798 176.600 0.025 0.000 0.991 126 E CA 1.403 57.813 56.400 0.017 0.000 0.799 126 E CB -0.118 29.587 29.700 0.008 0.000 0.748 126 E HN 0.309 nan 8.360 nan 0.000 0.449 127 Q N 0.293 120.107 119.800 0.024 0.000 2.135 127 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 127 Q C 2.224 178.248 176.000 0.039 0.000 0.981 127 Q CA 1.687 57.508 55.803 0.029 0.000 0.856 127 Q CB -0.088 28.666 28.738 0.028 0.000 0.902 127 Q HN 0.417 nan 8.270 nan 0.000 0.425 128 I N 0.049 120.644 120.570 0.041 0.000 2.252 128 I HA -0.265 3.905 4.170 0.000 0.000 0.245 128 I C 2.305 178.471 176.117 0.082 0.000 1.102 128 I CA 1.105 62.435 61.300 0.050 0.000 1.385 128 I CB -0.244 37.777 38.000 0.035 0.000 1.064 128 I HN 0.186 nan 8.210 nan 0.000 0.414 129 R N 0.471 121.018 120.500 0.078 0.000 2.115 129 R HA -0.097 4.243 4.340 0.000 0.000 0.226 129 R C 1.677 178.026 176.300 0.081 0.000 1.100 129 R CA 1.061 57.225 56.100 0.107 0.000 0.980 129 R CB -0.391 29.952 30.300 0.072 0.000 0.875 129 R HN 0.348 nan 8.270 nan 0.000 0.445 130 D N 1.282 121.714 120.400 0.053 0.000 2.097 130 D HA -0.089 4.551 4.640 0.000 0.000 0.195 130 D C 1.921 178.246 176.300 0.043 0.000 0.989 130 D CA 1.552 55.572 54.000 0.033 0.000 0.827 130 D CB -0.145 40.670 40.800 0.026 0.000 0.966 130 D HN 0.212 nan 8.370 nan 0.000 0.456 131 A N 0.480 123.339 122.820 0.065 0.000 1.902 131 A HA -0.229 4.091 4.320 0.000 0.000 0.217 131 A C 2.044 179.698 177.584 0.118 0.000 1.181 131 A CA 1.814 53.896 52.037 0.075 0.000 0.623 131 A CB -0.824 18.219 19.000 0.073 0.000 0.818 131 A HN 0.277 nan 8.150 nan 0.000 0.443 132 H N 0.274 119.355 119.070 0.018 0.000 2.387 132 H HA -0.065 4.491 4.556 0.000 0.000 0.299 132 H C 1.812 177.148 175.328 0.013 0.000 1.090 132 H CA 1.988 58.045 56.048 0.016 0.000 1.332 132 H CB -0.285 29.485 29.762 0.014 0.000 1.386 132 H HN 0.630 nan 8.280 nan 0.000 0.516 133 E N -0.266 119.880 120.200 -0.091 0.000 2.077 133 E HA -0.124 4.226 4.350 0.000 0.000 0.193 133 E C 2.179 178.733 176.600 -0.076 0.000 0.989 133 E CA 0.912 57.220 56.400 -0.153 0.000 0.800 133 E CB -0.149 29.504 29.700 -0.078 0.000 0.746 133 E HN 0.585 nan 8.360 nan 0.000 0.452 134 A N 0.324 123.136 122.820 -0.013 0.000 2.168 134 A HA 0.109 4.429 4.320 0.000 0.000 0.215 134 A C 1.756 179.353 177.584 0.022 0.000 1.152 134 A CA 0.951 52.992 52.037 0.007 0.000 0.716 134 A CB -0.493 18.521 19.000 0.024 0.000 0.794 134 A HN 0.354 nan 8.150 nan 0.000 0.465 135 G N -0.658 108.167 108.800 0.042 0.000 2.176 135 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 135 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 135 G C 0.114 175.061 174.900 0.078 0.000 1.024 135 G CA 0.531 45.675 45.100 0.073 0.000 0.755 135 G HN 0.467 nan 8.290 nan 0.000 0.507 136 D N -0.924 119.527 120.400 0.085 0.000 2.398 136 D HA 0.151 4.791 4.640 0.000 0.000 0.210 136 D C 1.160 177.511 176.300 0.085 0.000 1.094 136 D CA -0.342 53.703 54.000 0.075 0.000 0.839 136 D CB 0.486 41.325 40.800 0.064 0.000 0.963 136 D HN 0.419 nan 8.370 nan 0.000 0.506 137 L N 1.388 122.673 121.223 0.102 0.000 2.462 137 L HA 0.326 4.666 4.340 0.000 0.000 0.272 137 L C 1.299 178.207 176.870 0.063 0.000 1.166 137 L CA 0.251 55.139 54.840 0.080 0.000 0.880 137 L CB 0.952 43.042 42.059 0.053 0.000 1.142 137 L HN -0.018 nan 8.230 nan 0.000 0.473 138 G N 3.845 112.696 108.800 0.085 0.000 2.586 138 G HA2 0.072 4.032 3.960 0.000 0.000 0.199 138 G HA3 0.072 4.032 3.960 0.000 0.000 0.199 138 G C -0.180 174.739 174.900 0.032 0.000 1.614 138 G CA 0.663 45.810 45.100 0.079 0.000 0.921 138 G HN 0.744 nan 8.290 nan 0.000 0.428 139 D N -1.145 119.277 120.400 0.036 0.000 2.585 139 D HA 0.538 5.178 4.640 0.000 0.000 0.254 139 D C -0.882 175.427 176.300 0.015 0.000 1.067 139 D CA -0.786 53.195 54.000 -0.032 0.000 1.090 139 D CB 1.107 41.836 40.800 -0.118 0.000 1.408 139 D HN 0.222 nan 8.370 nan 0.000 0.554 140 L N -0.366 120.825 121.223 -0.053 0.000 2.356 140 L HA 0.611 4.951 4.340 0.000 0.000 0.277 140 L C -0.059 176.751 176.870 -0.100 0.000 0.996 140 L CA -0.728 54.089 54.840 -0.038 0.000 0.822 140 L CB 1.775 43.794 42.059 -0.066 0.000 1.256 140 L HN 0.218 nan 8.230 nan 0.000 0.413 141 R N 3.710 124.182 120.500 -0.048 0.000 2.673 141 R HA 0.698 5.038 4.340 0.000 0.000 0.281 141 R C -1.400 174.847 176.300 -0.088 0.000 0.991 141 R CA -0.913 55.121 56.100 -0.110 0.000 0.896 141 R CB 2.685 32.941 30.300 -0.073 0.000 1.201 141 R HN 0.464 nan 8.270 nan 0.000 0.457 142 L N 3.305 124.450 121.223 -0.131 0.000 2.325 142 L HA 0.523 4.863 4.340 0.000 0.000 0.279 142 L C 0.040 176.849 176.870 -0.102 0.000 1.054 142 L CA -0.814 53.942 54.840 -0.140 0.000 0.804 142 L CB 1.341 43.295 42.059 -0.174 0.000 1.200 142 L HN 0.434 nan 8.230 nan 0.000 0.436 143 I N 2.235 122.721 120.570 -0.140 0.000 2.312 143 I HA 0.211 4.381 4.170 0.000 0.000 0.291 143 I C -0.080 176.000 176.117 -0.060 0.000 1.031 143 I CA 0.117 61.362 61.300 -0.093 0.000 1.293 143 I CB 1.124 39.019 38.000 -0.175 0.000 1.403 143 I HN 0.606 nan 8.210 nan 0.000 0.484 144 T N 5.075 119.639 114.554 0.016 0.000 2.885 144 T HA 0.478 4.828 4.350 0.000 0.000 0.285 144 T C -0.605 174.155 174.700 0.100 0.000 1.019 144 T CA -0.582 61.544 62.100 0.044 0.000 1.010 144 T CB 1.494 70.386 68.868 0.040 0.000 1.022 144 T HN 0.620 nan 8.240 nan 0.000 0.466 145 H N -0.381 118.699 119.070 0.017 0.000 2.895 145 H HA 0.640 5.196 4.556 0.000 0.000 0.373 145 H C -0.681 174.622 175.328 -0.041 0.000 1.174 145 H CA -0.856 55.195 56.048 0.004 0.000 1.144 145 H CB 1.393 31.179 29.762 0.040 0.000 1.793 145 H HN 0.699 nan 8.280 nan 0.000 0.551 146 T N -0.733 113.828 114.554 0.013 0.000 2.862 146 T HA 0.451 4.801 4.350 0.000 0.000 0.276 146 T C 0.079 174.805 174.700 0.043 0.000 0.974 146 T CA -0.773 61.293 62.100 -0.058 0.000 0.966 146 T CB 1.166 70.041 68.868 0.013 0.000 1.072 146 T HN 0.357 nan 8.240 nan 0.000 0.538 147 V N 2.856 122.775 119.914 0.008 0.000 2.260 147 V HA 0.279 4.399 4.120 0.000 0.000 0.263 147 V C -1.826 174.305 176.094 0.061 0.000 1.036 147 V CA -1.488 60.782 62.300 -0.052 0.000 0.874 147 V CB 0.512 32.270 31.823 -0.108 0.000 1.116 147 V HN 0.736 nan 8.190 nan 0.000 0.454 148 P HA -0.135 nan 4.420 nan 0.000 0.218 148 P C 1.191 178.488 177.300 -0.006 0.000 1.146 148 P CA 1.123 64.228 63.100 0.009 0.000 0.813 148 P CB 0.381 32.063 31.700 -0.030 0.000 0.778 149 D N -1.008 119.418 120.400 0.043 0.000 2.218 149 D HA -0.103 4.537 4.640 0.000 0.000 0.204 149 D C 1.947 178.287 176.300 0.068 0.000 0.976 149 D CA 1.142 55.186 54.000 0.072 0.000 0.853 149 D CB -0.516 40.383 40.800 0.164 0.000 0.939 149 D HN 0.011 nan 8.370 nan 0.000 0.481 150 A N -0.326 122.541 122.820 0.079 0.000 1.969 150 A HA -0.014 4.306 4.320 0.000 0.000 0.218 150 A C 1.043 178.672 177.584 0.075 0.000 1.169 150 A CA 0.534 52.623 52.037 0.086 0.000 0.635 150 A CB 0.086 19.147 19.000 0.102 0.000 0.810 150 A HN 0.086 nan 8.150 nan 0.000 0.445 151 V N 1.062 121.010 119.914 0.057 0.000 2.320 151 V HA 0.175 4.295 4.120 0.000 0.000 0.265 151 V C -1.778 174.292 176.094 -0.040 0.000 1.048 151 V CA -0.930 61.392 62.300 0.037 0.000 0.865 151 V CB 1.084 32.944 31.823 0.062 0.000 1.043 151 V HN 0.225 nan 8.190 nan 0.000 0.474 152 P HA -0.063 nan 4.420 nan 0.000 0.218 152 P C 1.671 178.882 177.300 -0.149 0.000 1.149 152 P CA 0.982 64.040 63.100 -0.070 0.000 0.817 152 P CB 0.272 31.947 31.700 -0.042 0.000 0.785 153 S N -1.082 114.469 115.700 -0.247 0.000 2.469 153 S HA -0.019 4.451 4.470 0.000 0.000 0.238 153 S C 0.916 175.272 174.600 -0.407 0.000 0.998 153 S CA 0.578 58.481 58.200 -0.496 0.000 0.957 153 S CB -0.532 61.961 63.200 -1.178 0.000 0.764 153 S HN -0.045 nan 8.310 nan 0.000 0.514 154 V N 2.824 122.580 119.914 -0.263 0.000 2.394 154 V HA 0.207 4.327 4.120 0.000 0.000 0.282 154 V C -1.616 174.381 176.094 -0.162 0.000 1.031 154 V CA -1.583 60.584 62.300 -0.222 0.000 0.881 154 V CB 1.384 32.993 31.823 -0.357 0.000 0.982 154 V HN 0.101 nan 8.190 nan 0.000 0.451 155 P HA -0.072 nan 4.420 nan 0.000 0.216 155 P C 0.265 177.525 177.300 -0.067 0.000 1.153 155 P CA 0.621 63.673 63.100 -0.079 0.000 0.844 155 P CB 0.086 31.751 31.700 -0.059 0.000 0.787 156 K N 0.657 121.010 120.400 -0.078 0.000 2.448 156 K HA 0.045 4.365 4.320 0.000 0.000 0.278 156 K C 0.244 176.819 176.600 -0.042 0.000 1.009 156 K CA 0.428 56.685 56.287 -0.051 0.000 0.995 156 K CB 0.719 33.193 32.500 -0.044 0.000 0.917 156 K HN -0.010 nan 8.250 nan 0.000 0.481 157 K N 1.605 122.005 120.400 -0.001 0.000 2.365 157 K HA 0.007 4.327 4.320 0.000 0.000 0.195 157 K C 0.176 176.810 176.600 0.057 0.000 1.079 157 K CA 0.001 56.308 56.287 0.034 0.000 0.979 157 K CB 0.409 32.938 32.500 0.047 0.000 0.929 157 K HN 0.561 nan 8.250 nan 0.000 0.523 158 K N 3.269 123.694 120.400 0.042 0.000 2.382 158 K HA 0.076 4.396 4.320 0.000 0.000 0.286 158 K C -2.571 174.066 176.600 0.062 0.000 1.062 158 K CA -1.549 54.766 56.287 0.047 0.000 1.000 158 K CB 0.369 32.889 32.500 0.033 0.000 0.954 158 K HN -0.230 nan 8.250 nan 0.000 0.470 159 P HA -0.037 nan 4.420 nan 0.000 0.270 159 P C -1.155 176.214 177.300 0.115 0.000 1.227 159 P CA 0.098 63.264 63.100 0.111 0.000 0.788 159 P CB 0.479 32.233 31.700 0.091 0.000 0.926 160 D N 0.660 121.151 120.400 0.151 0.000 2.381 160 D HA 0.237 4.877 4.640 0.000 0.000 0.235 160 D C -0.526 175.841 176.300 0.112 0.000 1.068 160 D CA -0.146 53.924 54.000 0.117 0.000 0.832 160 D CB 1.097 41.966 40.800 0.115 0.000 1.101 160 D HN -0.049 nan 8.370 nan 0.000 0.515 161 V N 3.864 123.838 119.914 0.100 0.000 2.567 161 V HA 0.582 4.702 4.120 0.000 0.000 0.289 161 V C 0.529 176.675 176.094 0.086 0.000 1.049 161 V CA -0.398 61.968 62.300 0.111 0.000 0.969 161 V CB 1.132 33.017 31.823 0.103 0.000 0.995 161 V HN 0.504 nan 8.190 nan 0.000 0.471 162 M N 1.861 121.516 119.600 0.091 0.000 2.471 162 M HA 0.627 5.107 4.480 0.000 0.000 0.284 162 M C -1.192 175.176 176.300 0.114 0.000 1.203 162 M CA -0.644 54.715 55.300 0.098 0.000 0.915 162 M CB 2.469 35.122 32.600 0.089 0.000 1.734 162 M HN 0.555 nan 8.290 nan 0.000 0.485 163 E N 1.804 122.093 120.200 0.149 0.000 2.115 163 E HA 0.461 4.811 4.350 0.000 0.000 0.282 163 E C -1.240 175.473 176.600 0.189 0.000 0.987 163 E CA -0.196 56.289 56.400 0.141 0.000 0.797 163 E CB 1.450 31.248 29.700 0.164 0.000 1.086 163 E HN 0.698 nan 8.360 nan 0.000 0.397 164 T N 4.439 119.031 114.554 0.064 0.000 2.797 164 T HA 0.280 4.630 4.350 0.000 0.000 0.279 164 T C -0.027 174.419 174.700 -0.422 0.000 0.991 164 T CA -0.654 61.408 62.100 -0.064 0.000 0.979 164 T CB 1.217 70.126 68.868 0.068 0.000 0.943 164 T HN 0.428 nan 8.240 nan 0.000 0.444 165 R N 2.088 121.923 120.500 -1.108 0.000 2.641 165 R HA 0.489 4.829 4.340 0.000 0.000 0.269 165 R C -1.115 174.837 176.300 -0.581 0.000 1.074 165 R CA -0.278 55.234 56.100 -0.981 0.000 1.133 165 R CB 0.378 29.674 30.300 -1.673 0.000 1.029 165 R HN 0.405 nan 8.270 nan 0.000 0.488 166 V N 2.777 122.471 119.914 -0.367 0.000 2.487 166 V HA 0.619 4.739 4.120 0.000 0.000 0.298 166 V C 0.300 176.291 176.094 -0.171 0.000 1.028 166 V CA -0.393 61.781 62.300 -0.210 0.000 0.860 166 V CB 1.587 33.330 31.823 -0.133 0.000 0.991 166 V HN 0.993 nan 8.190 nan 0.000 0.427 167 G N 1.768 110.493 108.800 -0.126 0.000 2.642 167 G HA2 0.874 4.834 3.960 0.000 0.000 0.293 167 G HA3 0.874 4.834 3.960 0.000 0.000 0.293 167 G C -0.187 174.670 174.900 -0.072 0.000 1.341 167 G CA 0.058 45.101 45.100 -0.095 0.000 0.916 167 G HN 1.204 nan 8.290 nan 0.000 0.474 168 G N -0.931 107.829 108.800 -0.067 0.000 2.563 168 G HA2 0.550 4.510 3.960 0.000 0.000 0.068 168 G HA3 0.550 4.510 3.960 0.000 0.000 0.068 168 G C 0.748 175.610 174.900 -0.065 0.000 1.001 168 G CA 0.714 45.769 45.100 -0.074 0.000 1.188 168 G HN 1.462 nan 8.290 nan 0.000 0.512 169 G N 0.463 109.219 108.800 -0.074 0.000 2.792 169 G HA2 0.416 4.376 3.960 0.000 0.000 0.147 169 G HA3 0.416 4.376 3.960 0.000 0.000 0.147 169 G C 1.099 175.974 174.900 -0.041 0.000 1.838 169 G CA 1.715 46.781 45.100 -0.056 0.000 0.980 169 G HN 1.827 nan 8.290 nan 0.000 0.436 170 S N -0.619 115.061 115.700 -0.032 0.000 2.617 170 S HA 0.282 4.752 4.470 0.000 0.000 0.269 170 S C 1.624 176.201 174.600 -0.037 0.000 1.292 170 S CA 0.041 58.230 58.200 -0.018 0.000 1.010 170 S CB 1.584 64.787 63.200 0.005 0.000 0.944 170 S HN 1.115 nan 8.310 nan 0.000 0.536 171 V N 0.236 120.118 119.914 -0.053 0.000 2.332 171 V HA -0.145 3.975 4.120 0.000 0.000 0.248 171 V C 2.301 178.302 176.094 -0.154 0.000 1.055 171 V CA 2.133 64.348 62.300 -0.141 0.000 1.038 171 V CB -1.987 29.686 31.823 -0.249 0.000 0.651 171 V HN 0.843 nan 8.190 nan 0.000 0.450 172 S N 0.873 116.538 115.700 -0.058 0.000 2.353 172 S HA -0.223 4.247 4.470 0.000 0.000 0.222 172 S C 1.711 176.315 174.600 0.008 0.000 1.035 172 S CA 2.017 60.234 58.200 0.028 0.000 1.025 172 S CB -0.638 62.649 63.200 0.145 0.000 0.902 172 S HN 0.705 nan 8.310 nan 0.000 0.440 173 D N 1.089 121.491 120.400 0.002 0.000 2.117 173 D HA -0.106 4.534 4.640 0.000 0.000 0.197 173 D C 2.147 178.449 176.300 0.005 0.000 0.987 173 D CA 0.999 54.998 54.000 -0.002 0.000 0.829 173 D CB -0.239 40.549 40.800 -0.021 0.000 0.961 173 D HN 0.544 nan 8.370 nan 0.000 0.460 174 R N 0.520 121.012 120.500 -0.013 0.000 2.236 174 R HA 0.094 4.434 4.340 0.000 0.000 0.208 174 R C 2.122 178.432 176.300 0.016 0.000 1.036 174 R CA 0.372 56.483 56.100 0.019 0.000 1.001 174 R CB -0.514 29.774 30.300 -0.019 0.000 0.896 174 R HN 0.225 nan 8.270 nan 0.000 0.464 175 L N 1.107 122.316 121.223 -0.023 0.000 2.072 175 L HA -0.106 4.234 4.340 0.000 0.000 0.205 175 L C 1.281 178.146 176.870 -0.010 0.000 1.079 175 L CA 1.569 56.387 54.840 -0.037 0.000 0.752 175 L CB -0.148 41.874 42.059 -0.061 0.000 0.906 175 L HN 0.181 nan 8.230 nan 0.000 0.436 176 D N -1.294 119.115 120.400 0.015 0.000 2.123 176 D HA -0.235 4.405 4.640 0.000 0.000 0.200 176 D C 1.895 178.218 176.300 0.038 0.000 0.976 176 D CA 1.306 55.320 54.000 0.023 0.000 0.831 176 D CB -0.270 40.549 40.800 0.032 0.000 0.974 176 D HN 0.442 nan 8.370 nan 0.000 0.469 177 H N 1.430 120.472 119.070 -0.046 0.000 2.319 177 H HA -0.096 4.460 4.556 0.000 0.000 0.297 177 H C 1.877 177.167 175.328 -0.065 0.000 1.097 177 H CA 2.253 58.269 56.048 -0.053 0.000 1.285 177 H CB -0.329 29.397 29.762 -0.060 0.000 1.368 177 H HN 0.063 nan 8.280 nan 0.000 0.495 178 A N 0.743 123.484 122.820 -0.131 0.000 1.851 178 A HA -0.146 4.174 4.320 0.000 0.000 0.216 178 A C 2.695 180.173 177.584 -0.177 0.000 1.195 178 A CA 1.745 53.660 52.037 -0.203 0.000 0.622 178 A CB -1.148 17.779 19.000 -0.121 0.000 0.831 178 A HN 0.482 nan 8.150 nan 0.000 0.444 179 L N -0.358 120.803 121.223 -0.104 0.000 2.137 179 L HA -0.271 4.069 4.340 0.000 0.000 0.213 179 L C 2.131 178.950 176.870 -0.085 0.000 1.085 179 L CA 1.618 56.412 54.840 -0.076 0.000 0.760 179 L CB -0.762 41.273 42.059 -0.039 0.000 0.893 179 L HN 0.406 nan 8.230 nan 0.000 0.434 180 D N 0.181 120.521 120.400 -0.101 0.000 2.084 180 D HA -0.124 4.516 4.640 0.000 0.000 0.196 180 D C 2.312 178.537 176.300 -0.125 0.000 0.985 180 D CA 1.250 55.195 54.000 -0.092 0.000 0.826 180 D CB -0.112 40.646 40.800 -0.070 0.000 0.978 180 D HN 0.325 nan 8.370 nan 0.000 0.456 181 I N 0.958 121.402 120.570 -0.210 0.000 2.194 181 I HA -0.255 3.915 4.170 0.000 0.000 0.246 181 I C 2.471 178.492 176.117 -0.160 0.000 1.093 181 I CA 0.731 61.901 61.300 -0.217 0.000 1.355 181 I CB -0.315 37.484 38.000 -0.335 0.000 1.046 181 I HN -0.108 nan 8.210 nan 0.000 0.413 182 V N 0.574 120.396 119.914 -0.153 0.000 2.229 182 V HA -0.227 3.893 4.120 0.000 0.000 0.243 182 V C 2.515 178.568 176.094 -0.069 0.000 1.042 182 V CA 1.780 64.011 62.300 -0.115 0.000 1.000 182 V CB -0.731 31.020 31.823 -0.119 0.000 0.637 182 V HN 0.367 nan 8.190 nan 0.000 0.446 183 E N 0.500 120.667 120.200 -0.056 0.000 2.136 183 E HA -0.270 4.080 4.350 0.000 0.000 0.202 183 E C 1.906 178.485 176.600 -0.036 0.000 1.019 183 E CA 1.787 58.166 56.400 -0.035 0.000 0.819 183 E CB -0.705 28.978 29.700 -0.028 0.000 0.739 183 E HN 0.658 nan 8.360 nan 0.000 0.458 184 D N -0.722 119.655 120.400 -0.038 0.000 2.137 184 D HA -0.162 4.478 4.640 0.000 0.000 0.189 184 D C 1.658 177.945 176.300 -0.021 0.000 0.998 184 D CA 2.186 56.170 54.000 -0.026 0.000 0.839 184 D CB -0.198 40.588 40.800 -0.023 0.000 0.962 184 D HN 0.453 nan 8.370 nan 0.000 0.446 185 G N -2.995 105.795 108.800 -0.016 0.000 4.589 185 G HA2 0.259 4.219 3.960 0.000 0.000 0.218 185 G HA3 0.259 4.219 3.960 0.000 0.000 0.218 185 G C 0.977 175.896 174.900 0.031 0.000 0.678 185 G CA 0.465 45.565 45.100 0.001 0.000 0.859 185 G HN 0.632 nan 8.290 nan 0.000 0.650 186 G N 0.150 108.951 108.800 0.002 0.000 2.179 186 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 186 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 186 G C 0.151 175.105 174.900 0.089 0.000 0.977 186 G CA 0.904 45.997 45.100 -0.012 0.000 0.641 186 G HN 0.974 nan 8.290 nan 0.000 0.533 187 E N 1.817 122.088 120.200 0.119 0.000 2.417 187 E HA 0.427 4.777 4.350 0.000 0.000 0.261 187 E C 0.603 177.372 176.600 0.281 0.000 1.000 187 E CA -0.059 56.455 56.400 0.191 0.000 0.919 187 E CB 0.208 29.975 29.700 0.111 0.000 0.955 187 E HN 0.660 nan 8.360 nan 0.000 0.455 188 H N 1.367 120.491 119.070 0.089 0.000 3.037 188 H HA 0.751 5.307 4.556 0.000 0.000 0.355 188 H C -1.649 173.818 175.328 0.232 0.000 1.263 188 H CA -1.011 55.115 56.048 0.130 0.000 1.129 188 H CB 0.674 30.522 29.762 0.144 0.000 1.861 188 H HN 0.436 nan 8.280 nan 0.000 0.546 189 A N 1.330 124.170 122.820 0.033 0.000 2.485 189 A HA 0.476 4.796 4.320 0.000 0.000 0.292 189 A C 1.153 178.287 177.584 -0.750 0.000 1.147 189 A CA -0.454 51.413 52.037 -0.282 0.000 0.750 189 A CB 1.680 20.584 19.000 -0.159 0.000 1.331 189 A HN 0.827 nan 8.150 nan 0.000 0.419 190 M N 0.818 119.727 119.600 -1.152 0.000 2.260 190 M HA -0.183 4.297 4.480 0.000 0.000 0.261 190 M C 1.202 177.268 176.300 -0.390 0.000 1.066 190 M CA 2.068 56.799 55.300 -0.949 0.000 1.082 190 M CB -0.350 31.822 32.600 -0.713 0.000 1.388 190 M HN 0.784 nan 8.290 nan 0.000 0.419 191 N N 0.777 119.298 118.700 -0.298 0.000 2.084 191 N HA -0.174 4.566 4.740 0.000 0.000 0.190 191 N C 1.133 176.565 175.510 -0.131 0.000 1.030 191 N CA 1.817 54.764 53.050 -0.172 0.000 0.849 191 N CB -0.801 37.604 38.487 -0.137 0.000 1.012 191 N HN 0.492 nan 8.380 nan 0.000 0.423 192 D N 0.519 120.845 120.400 -0.123 0.000 2.265 192 D HA -0.078 4.563 4.640 0.000 0.000 0.208 192 D C 1.840 178.087 176.300 -0.087 0.000 0.977 192 D CA 0.750 54.712 54.000 -0.064 0.000 0.871 192 D CB 0.152 40.957 40.800 0.009 0.000 0.925 192 D HN 0.430 nan 8.370 nan 0.000 0.485 193 I N -1.827 118.654 120.570 -0.149 0.000 3.443 193 I HA 0.047 4.217 4.170 0.000 0.000 0.277 193 I C 0.262 176.069 176.117 -0.516 0.000 1.169 193 I CA 0.073 61.186 61.300 -0.311 0.000 1.419 193 I CB 0.380 38.191 38.000 -0.316 0.000 1.331 193 I HN -0.241 nan 8.210 nan 0.000 0.458 194 F N 0.931 120.794 119.950 -0.145 0.000 2.507 194 F HA 0.599 5.126 4.527 0.000 0.000 0.327 194 F C 0.279 175.989 175.800 -0.149 0.000 1.068 194 F CA -0.771 57.143 58.000 -0.144 0.000 0.965 194 F CB 1.233 40.111 39.000 -0.202 0.000 1.192 194 F HN -0.184 nan 8.300 nan 0.000 0.476 195 R N 1.269 121.812 120.500 0.071 0.000 2.740 195 R HA 0.805 5.145 4.340 0.000 0.000 0.282 195 R C -1.339 174.950 176.300 -0.018 0.000 0.969 195 R CA -0.717 55.379 56.100 -0.006 0.000 0.918 195 R CB 1.586 31.874 30.300 -0.020 0.000 1.175 195 R HN 0.779 nan 8.270 nan 0.000 0.464 196 A N 1.989 124.777 122.820 -0.053 0.000 2.522 196 A HA 0.450 4.770 4.320 0.000 0.000 0.256 196 A C 1.102 178.645 177.584 -0.068 0.000 1.086 196 A CA 0.817 52.812 52.037 -0.070 0.000 0.763 196 A CB -0.596 18.363 19.000 -0.070 0.000 1.024 196 A HN 1.416 nan 8.150 nan 0.000 0.502 197 G N 2.022 110.762 108.800 -0.101 0.000 2.192 197 G HA2 -0.140 3.820 3.960 0.000 0.000 0.193 197 G HA3 -0.140 3.820 3.960 0.000 0.000 0.193 197 G C 0.014 174.801 174.900 -0.189 0.000 0.999 197 G CA 0.182 45.202 45.100 -0.133 0.000 0.659 197 G HN 0.762 nan 8.290 nan 0.000 0.503 198 E N -0.740 119.384 120.200 -0.127 0.000 2.322 198 E HA 0.598 4.948 4.350 0.000 0.000 0.257 198 E C -0.772 175.719 176.600 -0.181 0.000 1.155 198 E CA -0.706 55.654 56.400 -0.066 0.000 0.936 198 E CB 0.834 30.590 29.700 0.093 0.000 1.130 198 E HN 0.281 nan 8.360 nan 0.000 0.465 199 Y N -0.178 120.180 120.300 0.097 0.000 2.341 199 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 199 Y C 0.057 176.040 175.900 0.138 0.000 1.014 199 Y CA -0.606 57.549 58.100 0.092 0.000 1.111 199 Y CB 1.871 40.372 38.460 0.068 0.000 1.194 199 Y HN 0.463 nan 8.280 nan 0.000 0.462 200 A N 2.047 125.028 122.820 0.268 0.000 2.469 200 A HA 0.669 4.989 4.320 0.000 0.000 0.299 200 A C -1.591 176.119 177.584 0.210 0.000 1.098 200 A CA -0.931 51.257 52.037 0.251 0.000 0.737 200 A CB 1.129 20.226 19.000 0.162 0.000 1.312 200 A HN 0.621 nan 8.150 nan 0.000 0.414 201 D N 1.234 121.748 120.400 0.191 0.000 2.329 201 D HA 0.457 5.097 4.640 0.000 0.000 0.232 201 D C -0.646 175.773 176.300 0.197 0.000 1.088 201 D CA 0.107 54.203 54.000 0.160 0.000 0.835 201 D CB 1.603 42.473 40.800 0.117 0.000 1.078 201 D HN 0.156 nan 8.370 nan 0.000 0.495 202 V N 1.767 121.737 119.914 0.093 0.000 2.394 202 V HA 0.687 4.807 4.120 0.000 0.000 0.282 202 V C 0.419 176.473 176.094 -0.067 0.000 1.031 202 V CA -0.694 61.566 62.300 -0.067 0.000 0.881 202 V CB 1.237 32.954 31.823 -0.177 0.000 0.982 202 V HN 0.648 nan 8.190 nan 0.000 0.451 203 A N 3.625 126.341 122.820 -0.173 0.000 2.337 203 A HA 1.047 5.367 4.320 0.000 0.000 0.331 203 A C 0.165 177.559 177.584 -0.316 0.000 1.137 203 A CA -0.053 51.805 52.037 -0.297 0.000 0.807 203 A CB 1.889 20.482 19.000 -0.679 0.000 1.250 203 A HN 1.375 nan 8.150 nan 0.000 0.468 204 G N -1.175 107.471 108.800 -0.256 0.000 2.489 204 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 204 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 204 G C -1.793 172.994 174.900 -0.188 0.000 1.487 204 G CA -0.430 44.537 45.100 -0.221 0.000 0.795 204 G HN 1.033 nan 8.290 nan 0.000 0.513 205 V N 2.128 121.929 119.914 -0.189 0.000 2.348 205 V HA 0.451 4.571 4.120 0.000 0.000 0.270 205 V C 1.262 177.260 176.094 -0.159 0.000 1.037 205 V CA 0.034 62.196 62.300 -0.230 0.000 0.872 205 V CB 0.624 32.221 31.823 -0.376 0.000 1.002 205 V HN 1.143 nan 8.190 nan 0.000 0.464 206 T N 3.181 117.657 114.554 -0.130 0.000 2.716 206 T HA 0.099 4.449 4.350 0.000 0.000 0.335 206 T C 0.161 174.842 174.700 -0.032 0.000 1.081 206 T CA -0.474 61.577 62.100 -0.083 0.000 1.073 206 T CB 0.173 68.992 68.868 -0.081 0.000 0.993 206 T HN 0.597 nan 8.240 nan 0.000 0.547 207 K N 1.326 121.711 120.400 -0.026 0.000 2.412 207 K HA 0.344 4.664 4.320 0.000 0.000 0.284 207 K C 0.964 177.557 176.600 -0.011 0.000 1.046 207 K CA -0.219 56.067 56.287 -0.000 0.000 0.999 207 K CB 0.206 32.693 32.500 -0.021 0.000 0.941 207 K HN 0.783 nan 8.250 nan 0.000 0.474 208 G N 2.362 111.180 108.800 0.030 0.000 2.442 208 G HA2 0.029 3.989 3.960 0.000 0.000 0.249 208 G HA3 0.029 3.989 3.960 0.000 0.000 0.249 208 G C -0.024 174.837 174.900 -0.066 0.000 1.263 208 G CA -0.440 44.645 45.100 -0.025 0.000 0.846 208 G HN 0.642 nan 8.290 nan 0.000 0.555 209 K N 1.425 121.777 120.400 -0.081 0.000 2.564 209 K HA 0.326 4.646 4.320 0.000 0.000 0.201 209 K C 1.230 177.794 176.600 -0.059 0.000 1.086 209 K CA 0.104 56.351 56.287 -0.066 0.000 1.062 209 K CB 0.918 33.382 32.500 -0.061 0.000 0.849 209 K HN 0.974 nan 8.250 nan 0.000 0.529 210 G N 1.899 110.658 108.800 -0.069 0.000 2.578 210 G HA2 -0.360 3.600 3.960 0.000 0.000 0.275 210 G HA3 -0.360 3.600 3.960 0.000 0.000 0.275 210 G C 0.018 174.900 174.900 -0.031 0.000 1.271 210 G CA 0.111 45.179 45.100 -0.053 0.000 0.941 210 G HN 0.291 nan 8.290 nan 0.000 0.564 211 T N -0.766 113.778 114.554 -0.016 0.000 2.884 211 T HA 0.620 4.970 4.350 0.000 0.000 0.298 211 T C -0.125 174.575 174.700 0.000 0.000 0.998 211 T CA -0.006 62.095 62.100 0.002 0.000 1.124 211 T CB 1.773 70.647 68.868 0.011 0.000 0.931 211 T HN 0.731 nan 8.240 nan 0.000 0.531 212 Q N 1.035 120.839 119.800 0.008 0.000 2.495 212 Q HA 0.619 4.959 4.340 0.000 0.000 0.287 212 Q C 0.205 176.225 176.000 0.034 0.000 1.078 212 Q CA -0.781 55.026 55.803 0.007 0.000 0.793 212 Q CB 2.343 31.071 28.738 -0.016 0.000 1.459 212 Q HN 0.953 nan 8.270 nan 0.000 0.422 213 G N 0.411 109.236 108.800 0.042 0.000 2.547 213 G HA2 0.392 4.353 3.960 0.000 0.000 0.291 213 G HA3 0.392 4.353 3.960 0.000 0.000 0.291 213 G C -1.891 173.076 174.900 0.111 0.000 1.211 213 G CA -1.169 43.977 45.100 0.076 0.000 0.950 213 G HN 0.304 nan 8.290 nan 0.000 0.504 214 P HA -0.114 nan 4.420 nan 0.000 0.216 214 P C 2.088 179.504 177.300 0.193 0.000 1.150 214 P CA 0.722 63.974 63.100 0.254 0.000 0.843 214 P CB 0.091 31.910 31.700 0.197 0.000 0.787 215 V N 0.398 120.384 119.914 0.121 0.000 2.255 215 V HA -0.279 3.841 4.120 0.000 0.000 0.247 215 V C 2.494 178.629 176.094 0.069 0.000 1.051 215 V CA 2.128 64.483 62.300 0.091 0.000 1.018 215 V CB -1.053 30.810 31.823 0.067 0.000 0.641 215 V HN 0.161 nan 8.190 nan 0.000 0.445 216 K N 0.020 120.446 120.400 0.043 0.000 2.021 216 K HA -0.129 4.191 4.320 0.000 0.000 0.205 216 K C 2.465 179.042 176.600 -0.038 0.000 1.047 216 K CA 1.149 57.438 56.287 0.004 0.000 0.943 216 K CB -0.139 32.357 32.500 -0.006 0.000 0.725 216 K HN 0.227 nan 8.250 nan 0.000 0.439 217 R N -0.923 119.543 120.500 -0.056 0.000 2.081 217 R HA -0.139 4.201 4.340 0.000 0.000 0.235 217 R C 1.006 177.049 176.300 -0.429 0.000 1.131 217 R CA 2.074 58.028 56.100 -0.243 0.000 0.960 217 R CB -0.055 30.116 30.300 -0.216 0.000 0.856 217 R HN 0.354 nan 8.270 nan 0.000 0.436 218 W N -1.776 119.536 121.300 0.019 0.000 2.871 218 W HA 0.352 5.012 4.660 0.000 0.000 0.340 218 W C 0.717 177.243 176.519 0.012 0.000 1.058 218 W CA 0.181 57.536 57.345 0.016 0.000 1.633 218 W CB 1.010 30.482 29.460 0.020 0.000 1.067 218 W HN 0.273 nan 8.180 nan 0.000 0.554 219 G N 1.756 110.663 108.800 0.178 0.000 2.182 219 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 219 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 219 G C 0.027 174.997 174.900 0.116 0.000 1.042 219 G CA 0.070 45.240 45.100 0.117 0.000 0.775 219 G HN 0.388 nan 8.290 nan 0.000 0.501 220 V N -2.970 117.023 119.914 0.132 0.000 3.083 220 V HA 0.704 4.824 4.120 0.000 0.000 0.306 220 V C 0.825 176.961 176.094 0.071 0.000 1.077 220 V CA -0.822 61.534 62.300 0.094 0.000 1.073 220 V CB 1.165 33.043 31.823 0.091 0.000 1.081 220 V HN 0.433 nan 8.190 nan 0.000 0.474 221 Q N 1.040 120.873 119.800 0.054 0.000 2.492 221 Q HA 0.299 4.639 4.340 0.000 0.000 0.238 221 Q C -0.255 175.778 176.000 0.054 0.000 1.045 221 Q CA -0.085 55.747 55.803 0.048 0.000 0.934 221 Q CB 0.625 29.386 28.738 0.039 0.000 1.276 221 Q HN 0.703 nan 8.270 nan 0.000 0.521 222 K N 1.170 121.603 120.400 0.055 0.000 2.106 222 K HA 0.351 4.671 4.320 0.000 0.000 0.246 222 K C -0.342 176.301 176.600 0.071 0.000 0.987 222 K CA -0.744 55.582 56.287 0.064 0.000 0.904 222 K CB 0.928 33.464 32.500 0.059 0.000 1.071 222 K HN 0.396 nan 8.250 nan 0.000 0.453 223 R N 1.691 122.245 120.500 0.091 0.000 2.537 223 R HA 0.085 4.425 4.340 0.000 0.000 0.280 223 R C 0.027 176.397 176.300 0.117 0.000 1.058 223 R CA 0.022 56.188 56.100 0.112 0.000 1.057 223 R CB 0.334 30.727 30.300 0.154 0.000 0.973 223 R HN 0.249 nan 8.270 nan 0.000 0.438 224 K N 1.258 121.742 120.400 0.141 0.000 2.118 224 K HA 0.347 4.667 4.320 0.000 0.000 0.254 224 K C 0.850 177.502 176.600 0.086 0.000 0.961 224 K CA -0.005 56.347 56.287 0.108 0.000 0.876 224 K CB 1.653 34.209 32.500 0.094 0.000 1.077 224 K HN 0.784 nan 8.250 nan 0.000 0.440 225 G N 2.362 111.178 108.800 0.025 0.000 2.651 225 G HA2 -0.441 3.519 3.960 0.000 0.000 0.315 225 G HA3 -0.441 3.519 3.960 0.000 0.000 0.315 225 G C 1.036 175.889 174.900 -0.078 0.000 1.258 225 G CA 1.033 46.111 45.100 -0.037 0.000 1.002 225 G HN 0.683 nan 8.290 nan 0.000 0.551 226 K N -0.105 120.172 120.400 -0.204 0.000 2.209 226 K HA -0.132 4.188 4.320 0.000 0.000 0.204 226 K C 2.295 178.804 176.600 -0.151 0.000 1.048 226 K CA 1.873 58.039 56.287 -0.203 0.000 0.940 226 K CB -0.263 32.078 32.500 -0.265 0.000 0.729 226 K HN 0.670 nan 8.250 nan 0.000 0.451 227 H N -0.350 118.742 119.070 0.037 0.000 2.457 227 H HA -0.026 4.530 4.556 0.000 0.000 0.294 227 H C 1.868 177.253 175.328 0.094 0.000 1.064 227 H CA 1.253 57.330 56.048 0.049 0.000 1.330 227 H CB -0.152 29.620 29.762 0.016 0.000 1.395 227 H HN 0.353 nan 8.280 nan 0.000 0.541 228 A N 0.994 123.912 122.820 0.163 0.000 2.119 228 A HA -0.075 4.245 4.320 0.000 0.000 0.217 228 A C 2.247 179.899 177.584 0.113 0.000 1.153 228 A CA 0.702 52.820 52.037 0.135 0.000 0.692 228 A CB -0.181 18.873 19.000 0.090 0.000 0.799 228 A HN 0.248 nan 8.150 nan 0.000 0.458 229 R N -0.980 119.578 120.500 0.097 0.000 2.362 229 R HA 0.099 4.440 4.340 0.000 0.000 0.227 229 R C 1.199 177.561 176.300 0.105 0.000 0.905 229 R CA 0.037 56.183 56.100 0.076 0.000 1.067 229 R CB 0.227 30.552 30.300 0.041 0.000 1.078 229 R HN 0.429 nan 8.270 nan 0.000 0.516 230 Q N -0.964 118.947 119.800 0.185 0.000 2.354 230 Q HA 0.137 4.477 4.340 0.000 0.000 0.203 230 Q C 1.214 177.377 176.000 0.271 0.000 0.933 230 Q CA 1.217 57.174 55.803 0.257 0.000 0.901 230 Q CB 1.149 30.087 28.738 0.334 0.000 1.007 230 Q HN 0.487 nan 8.270 nan 0.000 0.495 231 G N -1.664 107.256 108.800 0.199 0.000 3.272 231 G HA2 -0.074 3.887 3.960 0.000 0.000 0.219 231 G HA3 -0.074 3.887 3.960 0.000 0.000 0.219 231 G C -0.709 173.954 174.900 -0.396 0.000 0.952 231 G CA -0.717 44.239 45.100 -0.240 0.000 0.833 231 G HN 0.084 nan 8.290 nan 0.000 0.608 232 W N 0.902 122.218 121.300 0.027 0.000 2.554 232 W HA 0.583 5.243 4.660 0.000 0.000 0.324 232 W C 0.441 176.979 176.519 0.032 0.000 1.018 232 W CA -0.760 56.600 57.345 0.025 0.000 1.243 232 W CB 1.199 30.672 29.460 0.021 0.000 1.345 232 W HN 0.018 nan 8.180 nan 0.000 0.441 233 R N 0.984 121.594 120.500 0.182 0.000 2.140 233 R HA 0.139 4.479 4.340 0.000 0.000 0.200 233 R C 0.813 177.184 176.300 0.119 0.000 1.069 233 R CA 0.476 56.654 56.100 0.129 0.000 1.088 233 R CB 0.493 30.836 30.300 0.072 0.000 1.012 233 R HN 0.237 nan 8.270 nan 0.000 0.500 234 R N 1.302 121.868 120.500 0.109 0.000 2.989 234 R HA 0.353 4.693 4.340 0.000 0.000 0.340 234 R C -0.708 175.660 176.300 0.112 0.000 1.205 234 R CA -0.202 55.956 56.100 0.096 0.000 1.235 234 R CB 0.929 31.271 30.300 0.070 0.000 1.394 234 R HN -0.120 nan 8.270 nan 0.000 0.598 235 R N 1.365 121.953 120.500 0.148 0.000 2.628 235 R HA 0.409 4.749 4.340 0.000 0.000 0.288 235 R C 0.261 176.622 176.300 0.101 0.000 0.980 235 R CA -0.865 55.327 56.100 0.153 0.000 0.891 235 R CB 2.230 32.692 30.300 0.269 0.000 1.188 235 R HN 0.254 nan 8.270 nan 0.000 0.450 236 I N -0.631 119.976 120.570 0.062 0.000 2.938 236 I HA 0.199 4.369 4.170 0.000 0.000 0.285 236 I C 1.263 177.363 176.117 -0.029 0.000 1.182 236 I CA 0.084 61.392 61.300 0.013 0.000 1.388 236 I CB 0.809 38.809 38.000 0.000 0.000 1.390 236 I HN 0.715 nan 8.210 nan 0.000 0.600 237 G N 4.451 113.211 108.800 -0.067 0.000 2.514 237 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 237 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 237 G C 0.518 175.351 174.900 -0.112 0.000 1.198 237 G CA 1.094 46.123 45.100 -0.119 0.000 0.780 237 G HN 0.990 nan 8.290 nan 0.000 0.565 238 N N -1.420 117.233 118.700 -0.079 0.000 2.494 238 N HA 0.268 5.008 4.740 0.000 0.000 0.270 238 N C -0.077 175.402 175.510 -0.052 0.000 1.285 238 N CA -0.745 52.264 53.050 -0.069 0.000 0.812 238 N CB 1.317 39.761 38.487 -0.071 0.000 1.557 238 N HN 0.012 nan 8.380 nan 0.000 0.487 239 L N -0.082 121.113 121.223 -0.046 0.000 2.611 239 L HA 0.367 4.707 4.340 0.000 0.000 0.229 239 L C 0.984 177.829 176.870 -0.041 0.000 1.137 239 L CA 0.352 55.168 54.840 -0.042 0.000 0.901 239 L CB -0.599 41.440 42.059 -0.033 0.000 1.098 239 L HN 0.946 nan 8.230 nan 0.000 0.456 240 G N -0.366 108.412 108.800 -0.037 0.000 2.359 240 G HA2 0.069 4.029 3.960 0.000 0.000 0.314 240 G HA3 0.069 4.029 3.960 0.000 0.000 0.314 240 G C -3.027 171.871 174.900 -0.003 0.000 1.364 240 G CA -0.957 44.130 45.100 -0.022 0.000 0.978 240 G HN -0.185 nan 8.290 nan 0.000 0.615 241 P HA 0.153 nan 4.420 nan 0.000 0.277 241 P C 0.435 177.815 177.300 0.132 0.000 1.276 241 P CA -0.426 62.716 63.100 0.071 0.000 0.788 241 P CB 0.869 32.608 31.700 0.064 0.000 1.114 242 W N 0.665 121.950 121.300 -0.024 0.000 2.379 242 W HA -0.009 4.651 4.660 0.000 0.000 0.307 242 W C -0.102 176.407 176.519 -0.017 0.000 1.200 242 W CA 1.279 58.612 57.345 -0.020 0.000 1.297 242 W CB -0.538 28.911 29.460 -0.018 0.000 1.140 242 W HN 0.268 nan 8.180 nan 0.000 0.507 243 N N 0.990 119.870 118.700 0.299 0.000 2.314 243 N HA 0.205 4.945 4.740 0.000 0.000 0.294 243 N C -2.534 173.026 175.510 0.083 0.000 1.029 243 N CA -1.128 52.018 53.050 0.159 0.000 0.845 243 N CB 1.999 40.527 38.487 0.069 0.000 1.321 243 N HN -0.176 nan 8.380 nan 0.000 0.481 244 P HA 0.102 nan 4.420 nan 0.000 0.267 244 P C -0.332 177.012 177.300 0.072 0.000 1.205 244 P CA -0.124 63.010 63.100 0.057 0.000 0.765 244 P CB 0.545 32.263 31.700 0.030 0.000 0.828 245 S N 3.862 119.614 115.700 0.087 0.000 3.870 245 S HA 0.087 4.557 4.470 0.000 0.000 0.198 245 S C 0.713 175.333 174.600 0.034 0.000 1.336 245 S CA -0.345 57.901 58.200 0.077 0.000 1.049 245 S CB -1.006 62.253 63.200 0.098 0.000 1.412 245 S HN 0.540 nan 8.310 nan 0.000 0.448 246 R N -1.915 118.598 120.500 0.021 0.000 2.664 246 R HA 0.476 4.816 4.340 0.000 0.000 0.266 246 R C -1.904 174.394 176.300 -0.002 0.000 1.046 246 R CA -0.986 55.118 56.100 0.007 0.000 0.885 246 R CB 0.597 30.903 30.300 0.009 0.000 1.254 246 R HN -0.013 nan 8.270 nan 0.000 0.465 247 V N 2.476 122.384 119.914 -0.009 0.000 2.432 247 V HA 0.294 4.414 4.120 0.000 0.000 0.271 247 V C 0.660 176.742 176.094 -0.020 0.000 1.046 247 V CA -0.387 61.903 62.300 -0.018 0.000 0.945 247 V CB 0.971 32.783 31.823 -0.019 0.000 0.992 247 V HN 0.559 nan 8.190 nan 0.000 0.471 248 R N 2.860 123.343 120.500 -0.029 0.000 2.438 248 R HA 0.121 4.461 4.340 0.000 0.000 0.287 248 R C 1.573 177.843 176.300 -0.050 0.000 1.077 248 R CA 0.418 56.497 56.100 -0.034 0.000 1.034 248 R CB 0.911 31.189 30.300 -0.037 0.000 0.993 248 R HN 0.916 nan 8.270 nan 0.000 0.459 249 S N 0.825 116.500 115.700 -0.042 0.000 2.500 249 S HA -0.128 4.342 4.470 0.000 0.000 0.239 249 S C 1.518 176.060 174.600 -0.096 0.000 0.989 249 S CA 1.434 59.605 58.200 -0.048 0.000 0.951 249 S CB -0.235 62.953 63.200 -0.020 0.000 0.759 249 S HN 0.818 nan 8.310 nan 0.000 0.523 250 T N 0.272 114.758 114.554 -0.112 0.000 3.088 250 T HA 0.173 4.523 4.350 0.000 0.000 0.259 250 T C 0.734 175.275 174.700 -0.265 0.000 1.122 250 T CA 0.287 62.285 62.100 -0.170 0.000 1.095 250 T CB -0.972 67.826 68.868 -0.116 0.000 0.930 250 T HN 0.520 nan 8.240 nan 0.000 0.508 251 V N 0.939 120.721 119.914 -0.220 0.000 2.555 251 V HA 0.423 4.543 4.120 0.000 0.000 0.286 251 V C -2.329 173.542 176.094 -0.372 0.000 1.044 251 V CA -2.685 59.469 62.300 -0.243 0.000 1.026 251 V CB 0.220 31.959 31.823 -0.140 0.000 0.981 251 V HN 0.118 nan 8.190 nan 0.000 0.480 252 P HA 0.202 nan 4.420 nan 0.000 0.264 252 P C -0.639 176.533 177.300 -0.213 0.000 1.229 252 P CA 0.344 63.030 63.100 -0.690 0.000 0.780 252 P CB 0.523 31.958 31.700 -0.442 0.000 0.808 253 Q N 0.712 120.485 119.800 -0.044 0.000 2.587 253 Q HA 0.276 4.616 4.340 0.000 0.000 0.293 253 Q C -0.088 176.091 176.000 0.297 0.000 1.083 253 Q CA -1.002 54.880 55.803 0.131 0.000 0.792 253 Q CB 1.807 30.589 28.738 0.073 0.000 1.484 253 Q HN 0.465 nan 8.270 nan 0.000 0.446 254 Q N 0.224 120.139 119.800 0.192 0.000 2.443 254 Q HA 0.480 4.820 4.340 0.000 0.000 0.232 254 Q C -0.421 175.669 176.000 0.150 0.000 1.026 254 Q CA 0.771 56.671 55.803 0.162 0.000 0.924 254 Q CB 0.795 29.594 28.738 0.103 0.000 1.256 254 Q HN 0.792 nan 8.270 nan 0.000 0.519 255 G N 1.299 110.164 108.800 0.107 0.000 2.351 255 G HA2 -0.038 3.922 3.960 0.000 0.000 0.279 255 G HA3 -0.038 3.922 3.960 0.000 0.000 0.279 255 G C -1.503 173.435 174.900 0.063 0.000 1.297 255 G CA -0.818 44.337 45.100 0.092 0.000 0.886 255 G HN 0.520 nan 8.290 nan 0.000 0.493 256 Q N 1.258 121.104 119.800 0.076 0.000 2.271 256 Q HA 0.428 4.768 4.340 0.000 0.000 0.273 256 Q C 0.203 176.252 176.000 0.082 0.000 1.051 256 Q CA 0.634 56.477 55.803 0.068 0.000 0.901 256 Q CB 0.709 29.510 28.738 0.105 0.000 1.174 256 Q HN 0.866 nan 8.270 nan 0.000 0.385 257 T N -0.323 114.227 114.554 -0.006 0.000 2.824 257 T HA 0.747 5.097 4.350 0.000 0.000 0.282 257 T C 0.217 174.801 174.700 -0.193 0.000 0.993 257 T CA 0.063 62.143 62.100 -0.033 0.000 0.967 257 T CB 1.762 70.591 68.868 -0.065 0.000 0.960 257 T HN 0.801 nan 8.240 nan 0.000 0.441 258 G N 1.819 110.371 108.800 -0.413 0.000 2.756 258 G HA2 0.158 4.118 3.960 0.000 0.000 0.678 258 G HA3 0.158 4.118 3.960 0.000 0.000 0.678 258 G C -0.303 174.208 174.900 -0.648 0.000 1.349 258 G CA 0.035 44.862 45.100 -0.454 0.000 0.847 258 G HN 2.153 nan 8.290 nan 0.000 0.548 259 Y N -0.203 119.828 120.300 -0.448 0.000 3.477 259 Y HA -0.214 4.336 4.550 0.000 0.000 0.216 259 Y C 0.552 176.293 175.900 -0.264 0.000 1.296 259 Y CA 1.824 59.751 58.100 -0.289 0.000 1.535 259 Y CB -1.795 36.539 38.460 -0.210 0.000 1.482 259 Y HN 0.949 nan 8.280 nan 0.000 0.597 260 H N -0.549 118.428 119.070 -0.155 0.000 2.737 260 H HA 0.526 5.082 4.556 0.000 0.000 0.358 260 H C -0.214 175.002 175.328 -0.186 0.000 1.187 260 H CA -0.772 55.185 56.048 -0.153 0.000 1.221 260 H CB 1.194 30.909 29.762 -0.079 0.000 1.799 260 H HN 0.334 nan 8.280 nan 0.000 0.568 261 Q N 1.881 121.677 119.800 -0.007 0.000 2.256 261 Q HA 0.332 4.672 4.340 0.000 0.000 0.254 261 Q C -0.877 175.111 176.000 -0.020 0.000 0.916 261 Q CA -0.864 54.893 55.803 -0.077 0.000 0.932 261 Q CB 0.656 29.328 28.738 -0.110 0.000 1.207 261 Q HN 0.469 nan 8.270 nan 0.000 0.426 262 R N 2.243 122.714 120.500 -0.049 0.000 2.725 262 R HA 0.477 4.817 4.340 0.000 0.000 0.277 262 R C -1.289 174.988 176.300 -0.039 0.000 0.987 262 R CA -0.726 55.374 56.100 -0.000 0.000 0.901 262 R CB 2.346 32.635 30.300 -0.019 0.000 1.207 262 R HN 0.622 nan 8.270 nan 0.000 0.463 263 T N 1.650 116.213 114.554 0.016 0.000 2.912 263 T HA 0.252 4.602 4.350 0.000 0.000 0.326 263 T C -0.381 174.350 174.700 0.053 0.000 1.080 263 T CA -0.516 61.596 62.100 0.019 0.000 1.000 263 T CB 0.976 69.875 68.868 0.051 0.000 1.008 263 T HN 0.293 nan 8.240 nan 0.000 0.473 264 E N 2.827 123.045 120.200 0.031 0.000 2.194 264 E HA 0.292 4.642 4.350 0.000 0.000 0.284 264 E C -0.404 176.233 176.600 0.061 0.000 1.035 264 E CA -0.684 55.740 56.400 0.039 0.000 0.836 264 E CB 0.639 30.346 29.700 0.012 0.000 1.070 264 E HN 0.287 nan 8.360 nan 0.000 0.401 265 L N 3.486 124.747 121.223 0.063 0.000 2.439 265 L HA 0.104 4.444 4.340 0.000 0.000 0.261 265 L C 0.430 177.346 176.870 0.077 0.000 1.153 265 L CA -0.061 54.819 54.840 0.067 0.000 0.808 265 L CB 0.214 42.300 42.059 0.044 0.000 1.126 265 L HN 0.531 nan 8.230 nan 0.000 0.460 266 N N 0.628 119.385 118.700 0.095 0.000 2.688 266 N HA -0.194 4.546 4.740 0.000 0.000 0.258 266 N C -0.748 174.922 175.510 0.266 0.000 1.016 266 N CA 0.665 53.802 53.050 0.144 0.000 0.747 266 N CB -0.933 37.537 38.487 -0.028 0.000 0.895 266 N HN 0.425 nan 8.380 nan 0.000 0.543 267 K N 1.029 121.573 120.400 0.239 0.000 2.258 267 K HA 0.195 4.515 4.320 0.000 0.000 0.284 267 K C 0.815 177.520 176.600 0.175 0.000 1.051 267 K CA -0.359 56.041 56.287 0.187 0.000 0.923 267 K CB 1.611 34.187 32.500 0.126 0.000 1.046 267 K HN 0.275 nan 8.250 nan 0.000 0.474 268 R N 3.970 124.519 120.500 0.082 0.000 2.308 268 R HA 0.223 4.563 4.340 0.000 0.000 0.305 268 R C -0.369 175.852 176.300 -0.131 0.000 1.053 268 R CA -0.456 55.519 56.100 -0.207 0.000 0.957 268 R CB 0.432 30.547 30.300 -0.308 0.000 1.022 268 R HN 0.499 nan 8.270 nan 0.000 0.461 269 L N 6.773 127.893 121.223 -0.172 0.000 2.283 269 L HA 0.127 4.467 4.340 0.000 0.000 0.287 269 L C 1.170 177.970 176.870 -0.117 0.000 1.073 269 L CA -0.571 54.191 54.840 -0.131 0.000 0.822 269 L CB 1.021 42.981 42.059 -0.166 0.000 1.186 269 L HN 0.711 nan 8.230 nan 0.000 0.436 270 I N 1.099 121.627 120.570 -0.071 0.000 2.480 270 I HA 0.045 4.215 4.170 0.000 0.000 0.251 270 I C 0.505 176.600 176.117 -0.035 0.000 1.124 270 I CA 1.164 62.437 61.300 -0.045 0.000 1.444 270 I CB -0.527 37.467 38.000 -0.011 0.000 1.098 270 I HN 0.646 nan 8.210 nan 0.000 0.428 271 D N -0.470 119.911 120.400 -0.031 0.000 2.812 271 D HA 0.383 5.023 4.640 0.000 0.000 0.210 271 D C -1.160 175.086 176.300 -0.090 0.000 1.260 271 D CA -0.298 53.681 54.000 -0.034 0.000 0.817 271 D CB 1.566 42.387 40.800 0.035 0.000 1.694 271 D HN -0.084 nan 8.370 nan 0.000 0.530 272 I N 3.086 123.551 120.570 -0.175 0.000 2.362 272 I HA 0.776 4.946 4.170 0.000 0.000 0.289 272 I C 0.917 176.792 176.117 -0.403 0.000 0.994 272 I CA -0.338 60.783 61.300 -0.299 0.000 1.158 272 I CB 1.649 39.500 38.000 -0.249 0.000 1.315 272 I HN 0.451 nan 8.210 nan 0.000 0.451 273 G N 4.679 113.001 108.800 -0.796 0.000 2.846 273 G HA2 0.650 4.610 3.960 0.000 0.000 0.299 273 G HA3 0.650 4.610 3.960 0.000 0.000 0.299 273 G C -1.776 172.647 174.900 -0.795 0.000 1.242 273 G CA -0.277 44.379 45.100 -0.741 0.000 0.800 273 G HN 0.521 nan 8.290 nan 0.000 0.538 274 E N -2.101 117.890 120.200 -0.348 0.000 2.407 274 E HA 0.525 4.875 4.350 0.000 0.000 0.279 274 E C 0.025 176.754 176.600 0.215 0.000 1.012 274 E CA 0.268 56.659 56.400 -0.014 0.000 0.800 274 E CB 1.851 31.531 29.700 -0.033 0.000 1.276 274 E HN 1.940 nan 8.360 nan 0.000 0.452 275 G N 2.090 111.027 108.800 0.228 0.000 2.418 275 G HA2 -0.131 3.829 3.960 0.000 0.000 0.206 275 G HA3 -0.131 3.829 3.960 0.000 0.000 0.206 275 G C -0.635 174.361 174.900 0.161 0.000 1.202 275 G CA 0.152 45.353 45.100 0.168 0.000 1.061 275 G HN 0.751 nan 8.290 nan 0.000 0.563 276 D N -0.534 119.916 120.400 0.084 0.000 2.620 276 D HA 0.299 4.939 4.640 0.000 0.000 0.260 276 D C 1.048 177.319 176.300 -0.049 0.000 1.367 276 D CA 0.476 54.483 54.000 0.012 0.000 0.805 276 D CB 0.347 41.155 40.800 0.012 0.000 1.096 276 D HN 0.504 nan 8.370 nan 0.000 0.488 277 E N 1.221 121.400 120.200 -0.035 0.000 2.118 277 E HA -0.090 4.260 4.350 0.000 0.000 0.195 277 E C -0.672 175.829 176.600 -0.165 0.000 0.992 277 E CA 1.643 58.002 56.400 -0.069 0.000 0.804 277 E CB -0.615 29.088 29.700 0.005 0.000 0.741 277 E HN 0.392 nan 8.360 nan 0.000 0.458 278 P HA 0.010 nan 4.420 nan 0.000 0.245 278 P C 0.012 177.222 177.300 -0.150 0.000 1.203 278 P CA 0.494 63.437 63.100 -0.262 0.000 0.792 278 P CB 0.343 31.768 31.700 -0.459 0.000 0.997 279 T N 0.982 115.448 114.554 -0.146 0.000 2.937 279 T HA 0.128 4.478 4.350 0.000 0.000 0.316 279 T C 0.257 174.724 174.700 -0.388 0.000 1.079 279 T CA 0.356 62.331 62.100 -0.209 0.000 1.131 279 T CB 0.342 69.147 68.868 -0.105 0.000 1.000 279 T HN -0.254 nan 8.240 nan 0.000 0.549 280 V N 4.180 123.655 119.914 -0.732 0.000 2.617 280 V HA 0.215 4.335 4.120 0.000 0.000 0.298 280 V C 0.249 176.138 176.094 -0.342 0.000 1.048 280 V CA -0.896 61.068 62.300 -0.560 0.000 0.964 280 V CB 1.733 33.098 31.823 -0.763 0.000 1.004 280 V HN 0.821 nan 8.190 nan 0.000 0.466 281 D N 2.981 123.256 120.400 -0.210 0.000 2.450 281 D HA 0.331 4.971 4.640 0.000 0.000 0.247 281 D C 1.138 177.370 176.300 -0.113 0.000 1.162 281 D CA 1.714 55.636 54.000 -0.129 0.000 0.879 281 D CB 1.026 41.776 40.800 -0.083 0.000 1.163 281 D HN 0.982 nan 8.370 nan 0.000 0.472 282 G N 1.668 110.416 108.800 -0.086 0.000 2.176 282 G HA2 -0.031 3.929 3.960 0.000 0.000 0.253 282 G HA3 -0.031 3.929 3.960 0.000 0.000 0.253 282 G C 0.668 175.532 174.900 -0.060 0.000 0.979 282 G CA 0.221 45.286 45.100 -0.059 0.000 0.641 282 G HN 1.335 nan 8.290 nan 0.000 0.530 283 G N -1.505 107.229 108.800 -0.109 0.000 2.705 283 G HA2 0.194 4.154 3.960 0.000 0.000 0.686 283 G HA3 0.194 4.154 3.960 0.000 0.000 0.686 283 G C -0.209 174.644 174.900 -0.078 0.000 1.285 283 G CA -0.205 44.845 45.100 -0.084 0.000 0.800 283 G HN 1.194 nan 8.290 nan 0.000 0.611 284 F N 0.032 120.029 119.950 0.079 0.000 2.529 284 F HA 0.331 4.858 4.527 0.000 0.000 0.365 284 F C 1.621 177.479 175.800 0.097 0.000 1.102 284 F CA -0.175 57.881 58.000 0.094 0.000 1.271 284 F CB 1.025 40.120 39.000 0.159 0.000 1.120 284 F HN 0.358 nan 8.300 nan 0.000 0.579 285 V N 5.633 125.703 119.914 0.260 0.000 2.493 285 V HA -0.088 4.032 4.120 0.000 0.000 0.292 285 V C 0.811 177.009 176.094 0.174 0.000 1.016 285 V CA 0.059 62.457 62.300 0.163 0.000 1.097 285 V CB 0.030 31.920 31.823 0.111 0.000 0.947 285 V HN 0.982 nan 8.190 nan 0.000 0.479 286 N N 2.328 121.109 118.700 0.134 0.000 2.863 286 N HA -0.261 4.479 4.740 0.000 0.000 0.245 286 N C 0.282 175.897 175.510 0.174 0.000 1.001 286 N CA 1.899 55.020 53.050 0.117 0.000 0.901 286 N CB -0.738 37.804 38.487 0.092 0.000 1.124 286 N HN 0.880 nan 8.380 nan 0.000 0.582 287 Y N -0.380 119.966 120.300 0.075 0.000 2.891 287 Y HA 0.490 5.040 4.550 0.000 0.000 0.228 287 Y C 1.481 177.429 175.900 0.080 0.000 1.000 287 Y CA 2.017 60.156 58.100 0.066 0.000 1.491 287 Y CB 0.283 38.779 38.460 0.061 0.000 1.394 287 Y HN 0.146 nan 8.280 nan 0.000 0.477 288 G N 0.281 109.160 108.800 0.131 0.000 2.334 288 G HA2 0.084 4.044 3.960 0.000 0.000 0.249 288 G HA3 0.084 4.044 3.960 0.000 0.000 0.249 288 G C -1.617 173.399 174.900 0.192 0.000 1.327 288 G CA -0.820 44.284 45.100 0.007 0.000 0.979 288 G HN 0.134 nan 8.290 nan 0.000 0.471 289 E N -0.535 119.719 120.200 0.090 0.000 2.175 289 E HA 0.535 4.885 4.350 0.000 0.000 0.278 289 E C -0.650 176.065 176.600 0.193 0.000 0.969 289 E CA -0.677 55.801 56.400 0.130 0.000 0.796 289 E CB 2.648 32.372 29.700 0.040 0.000 1.104 289 E HN 0.314 nan 8.360 nan 0.000 0.395 290 V N 2.887 122.958 119.914 0.262 0.000 2.394 290 V HA 0.229 4.349 4.120 0.000 0.000 0.282 290 V C -0.504 175.671 176.094 0.135 0.000 1.031 290 V CA -0.256 62.194 62.300 0.249 0.000 0.881 290 V CB 1.389 33.396 31.823 0.307 0.000 0.982 290 V HN 0.687 nan 8.190 nan 0.000 0.451 291 D N 3.225 123.706 120.400 0.136 0.000 2.445 291 D HA 0.568 5.208 4.640 0.000 0.000 0.236 291 D C -0.086 176.295 176.300 0.135 0.000 1.315 291 D CA 0.776 54.843 54.000 0.113 0.000 0.924 291 D CB 0.768 41.613 40.800 0.075 0.000 1.447 291 D HN 0.848 nan 8.370 nan 0.000 0.532 292 G N 2.000 110.913 108.800 0.190 0.000 2.404 292 G HA2 0.225 4.185 3.960 0.000 0.000 0.253 292 G HA3 0.225 4.185 3.960 0.000 0.000 0.253 292 G C -2.929 172.099 174.900 0.212 0.000 1.253 292 G CA -0.773 44.429 45.100 0.170 0.000 0.917 292 G HN 0.131 nan 8.290 nan 0.000 0.480 293 P HA 0.406 nan 4.420 nan 0.000 0.265 293 P C -1.088 176.280 177.300 0.112 0.000 1.222 293 P CA 0.455 63.580 63.100 0.041 0.000 0.767 293 P CB -0.197 31.524 31.700 0.036 0.000 0.801 294 Y N 0.471 120.776 120.300 0.009 0.000 2.705 294 Y HA 0.880 5.430 4.550 0.000 0.000 0.332 294 Y C -0.850 175.020 175.900 -0.049 0.000 1.157 294 Y CA -1.215 56.887 58.100 0.004 0.000 1.091 294 Y CB 0.837 39.312 38.460 0.024 0.000 1.301 294 Y HN 0.087 nan 8.280 nan 0.000 0.488 295 T N 2.498 117.164 114.554 0.187 0.000 2.952 295 T HA 0.480 4.830 4.350 0.000 0.000 0.305 295 T C -1.281 173.510 174.700 0.151 0.000 1.064 295 T CA -0.619 61.498 62.100 0.028 0.000 1.008 295 T CB 1.218 69.985 68.868 -0.169 0.000 1.078 295 T HN 0.652 nan 8.240 nan 0.000 0.459 296 L N 3.161 124.452 121.223 0.113 0.000 2.276 296 L HA 0.586 4.926 4.340 0.000 0.000 0.286 296 L C -0.441 176.448 176.870 0.031 0.000 1.024 296 L CA -0.941 53.952 54.840 0.089 0.000 0.826 296 L CB 1.195 43.317 42.059 0.105 0.000 1.211 296 L HN 0.352 nan 8.230 nan 0.000 0.422 297 V N 3.501 123.441 119.914 0.042 0.000 2.472 297 V HA 0.246 4.366 4.120 0.000 0.000 0.290 297 V C 0.374 176.487 176.094 0.031 0.000 1.037 297 V CA -0.848 61.479 62.300 0.044 0.000 0.908 297 V CB 1.871 33.751 31.823 0.096 0.000 0.985 297 V HN 0.627 nan 8.190 nan 0.000 0.454 298 K N 3.071 123.487 120.400 0.026 0.000 2.350 298 K HA 0.489 4.809 4.320 0.000 0.000 0.279 298 K C 0.785 177.408 176.600 0.038 0.000 1.027 298 K CA 0.997 57.303 56.287 0.032 0.000 0.969 298 K CB 0.329 32.848 32.500 0.031 0.000 0.954 298 K HN 1.104 nan 8.250 nan 0.000 0.474 299 G N 2.287 111.107 108.800 0.034 0.000 2.525 299 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 299 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 299 G C -0.536 174.372 174.900 0.013 0.000 1.238 299 G CA -0.085 45.032 45.100 0.027 0.000 0.926 299 G HN 0.884 nan 8.290 nan 0.000 0.574 300 S N -1.566 114.137 115.700 0.004 0.000 2.722 300 S HA 0.826 5.296 4.470 0.000 0.000 0.292 300 S C -0.459 174.127 174.600 -0.024 0.000 1.135 300 S CA -0.135 58.057 58.200 -0.014 0.000 1.003 300 S CB 2.307 65.496 63.200 -0.019 0.000 1.067 300 S HN 1.672 nan 8.310 nan 0.000 0.546 301 V N 2.268 122.155 119.914 -0.045 0.000 2.760 301 V HA 0.499 4.619 4.120 0.000 0.000 0.309 301 V C -2.417 173.631 176.094 -0.078 0.000 1.077 301 V CA -1.872 60.388 62.300 -0.068 0.000 0.910 301 V CB 2.002 33.772 31.823 -0.087 0.000 1.008 301 V HN 0.925 nan 8.190 nan 0.000 0.424 302 P HA 0.398 nan 4.420 nan 0.000 0.268 302 P C 0.127 177.373 177.300 -0.090 0.000 1.204 302 P CA 0.920 63.968 63.100 -0.087 0.000 0.768 302 P CB 0.851 32.494 31.700 -0.095 0.000 0.842 303 G N 3.300 112.058 108.800 -0.071 0.000 2.570 303 G HA2 -0.005 3.955 3.960 0.000 0.000 0.686 303 G HA3 -0.005 3.955 3.960 0.000 0.000 0.686 303 G C -3.342 171.533 174.900 -0.041 0.000 1.257 303 G CA -0.835 44.233 45.100 -0.054 0.000 0.846 303 G HN 0.543 nan 8.290 nan 0.000 0.627 304 P HA 0.403 nan 4.420 nan 0.000 0.284 304 P C -0.835 176.456 177.300 -0.014 0.000 1.292 304 P CA -0.550 62.544 63.100 -0.011 0.000 0.800 304 P CB 0.926 32.633 31.700 0.013 0.000 1.188 305 D N 0.692 121.084 120.400 -0.012 0.000 2.424 305 D HA 0.061 4.701 4.640 0.000 0.000 0.244 305 D C 0.787 177.140 176.300 0.088 0.000 1.134 305 D CA 0.471 54.456 54.000 -0.024 0.000 0.881 305 D CB 0.401 41.202 40.800 0.002 0.000 1.191 305 D HN 0.444 nan 8.370 nan 0.000 0.445 306 K N -0.287 120.189 120.400 0.127 0.000 3.606 306 K HA -0.169 4.151 4.320 0.000 0.000 0.255 306 K C 0.681 177.425 176.600 0.240 0.000 1.053 306 K CA 0.470 56.895 56.287 0.229 0.000 1.054 306 K CB -0.674 31.926 32.500 0.167 0.000 1.288 306 K HN 0.352 nan 8.250 nan 0.000 0.553 307 R N 1.902 122.497 120.500 0.159 0.000 2.543 307 R HA 0.196 4.536 4.340 0.000 0.000 0.277 307 R C -0.299 176.091 176.300 0.150 0.000 1.074 307 R CA -0.323 55.866 56.100 0.149 0.000 1.076 307 R CB 0.381 30.715 30.300 0.056 0.000 0.993 307 R HN 0.114 nan 8.270 nan 0.000 0.459 308 L N 5.941 127.232 121.223 0.114 0.000 2.418 308 L HA 0.149 4.489 4.340 0.000 0.000 0.274 308 L C -0.774 175.985 176.870 -0.184 0.000 1.135 308 L CA 0.169 54.933 54.840 -0.128 0.000 0.870 308 L CB 0.982 42.981 42.059 -0.099 0.000 1.154 308 L HN 0.383 nan 8.230 nan 0.000 0.462 309 V N 3.721 123.479 119.914 -0.261 0.000 2.555 309 V HA 0.699 4.819 4.120 0.000 0.000 0.302 309 V C -0.111 175.754 176.094 -0.383 0.000 1.038 309 V CA -0.928 61.181 62.300 -0.319 0.000 0.887 309 V CB 1.648 33.261 31.823 -0.350 0.000 0.991 309 V HN 0.768 nan 8.190 nan 0.000 0.434 310 R N 3.012 123.282 120.500 -0.383 0.000 2.532 310 R HA 0.642 4.982 4.340 0.000 0.000 0.295 310 R C -1.488 174.741 176.300 -0.119 0.000 0.968 310 R CA -0.354 55.633 56.100 -0.189 0.000 0.916 310 R CB 2.096 32.316 30.300 -0.135 0.000 1.124 310 R HN 0.751 nan 8.270 nan 0.000 0.463 311 F N 1.420 121.570 119.950 0.334 0.000 2.458 311 F HA 0.541 5.068 4.527 0.000 0.000 0.330 311 F C 0.756 176.782 175.800 0.377 0.000 1.082 311 F CA -0.608 57.547 58.000 0.257 0.000 0.995 311 F CB 1.478 40.431 39.000 -0.078 0.000 1.170 311 F HN 0.152 nan 8.300 nan 0.000 0.478 312 R N 2.742 123.502 120.500 0.434 0.000 2.561 312 R HA 0.383 4.723 4.340 0.000 0.000 0.266 312 R C -3.428 173.071 176.300 0.332 0.000 1.091 312 R CA -1.947 54.259 56.100 0.177 0.000 0.927 312 R CB 2.452 32.300 30.300 -0.754 0.000 1.240 312 R HN 0.242 nan 8.270 nan 0.000 0.449 313 P HA 0.055 nan 4.420 nan 0.000 0.267 313 P C -0.668 176.728 177.300 0.160 0.000 1.209 313 P CA 0.128 63.400 63.100 0.286 0.000 0.763 313 P CB 0.832 32.586 31.700 0.091 0.000 0.816 314 A N 3.932 126.864 122.820 0.185 0.000 2.581 314 A HA -0.033 4.287 4.320 0.000 0.000 0.257 314 A C 1.506 179.126 177.584 0.061 0.000 1.022 314 A CA 0.427 52.535 52.037 0.119 0.000 0.812 314 A CB -0.636 18.453 19.000 0.150 0.000 0.918 314 A HN 0.589 nan 8.150 nan 0.000 0.516 315 V N 1.294 121.221 119.914 0.023 0.000 3.041 315 V HA 0.093 4.213 4.120 0.000 0.000 0.260 315 V C 0.927 177.023 176.094 0.003 0.000 1.105 315 V CA 1.428 63.732 62.300 0.006 0.000 1.125 315 V CB -1.007 30.802 31.823 -0.022 0.000 0.730 315 V HN 0.951 nan 8.190 nan 0.000 0.479 316 R N -0.355 120.146 120.500 0.001 0.000 2.684 316 R HA 0.502 4.842 4.340 0.000 0.000 0.252 316 R C -3.266 173.014 176.300 -0.034 0.000 1.628 316 R CA -1.335 54.757 56.100 -0.013 0.000 1.622 316 R CB -0.151 30.140 30.300 -0.015 0.000 1.418 316 R HN 0.254 nan 8.270 nan 0.000 0.697 317 P HA 0.169 nan 4.420 nan 0.000 0.271 317 P C -0.206 177.011 177.300 -0.138 0.000 1.216 317 P CA -0.375 62.656 63.100 -0.115 0.000 0.771 317 P CB 0.817 32.479 31.700 -0.065 0.000 0.864 318 N N 0.912 119.483 118.700 -0.215 0.000 2.395 318 N HA 0.017 4.757 4.740 0.000 0.000 0.175 318 N C 0.080 175.499 175.510 -0.152 0.000 1.029 318 N CA 0.976 53.933 53.050 -0.155 0.000 0.897 318 N CB 0.209 38.611 38.487 -0.142 0.000 0.991 318 N HN 0.497 nan 8.380 nan 0.000 0.441 319 D N -0.205 120.049 120.400 -0.242 0.000 2.497 319 D HA 0.211 4.851 4.640 0.000 0.000 0.243 319 D C -0.328 175.946 176.300 -0.043 0.000 1.039 319 D CA -0.433 53.487 54.000 -0.133 0.000 1.052 319 D CB 1.252 41.984 40.800 -0.113 0.000 1.344 319 D HN -0.208 nan 8.370 nan 0.000 0.553 320 Q N 0.356 120.183 119.800 0.045 0.000 2.227 320 Q HA 0.391 4.731 4.340 0.000 0.000 0.245 320 Q C -2.505 173.602 176.000 0.178 0.000 0.926 320 Q CA -1.434 54.421 55.803 0.087 0.000 0.895 320 Q CB 0.986 29.758 28.738 0.056 0.000 1.230 320 Q HN 0.014 nan 8.270 nan 0.000 0.450 321 P HA 0.286 nan 4.420 nan 0.000 0.276 321 P C -1.291 176.059 177.300 0.083 0.000 1.230 321 P CA -0.190 63.002 63.100 0.152 0.000 0.776 321 P CB 0.757 32.520 31.700 0.105 0.000 0.888 322 R N 2.598 123.130 120.500 0.053 0.000 2.363 322 R HA 0.347 4.687 4.340 0.000 0.000 0.297 322 R C -0.293 176.001 176.300 -0.010 0.000 1.208 322 R CA -0.361 55.755 56.100 0.026 0.000 1.121 322 R CB 0.207 30.529 30.300 0.036 0.000 1.124 322 R HN 0.438 nan 8.270 nan 0.000 0.561 323 L N 2.338 123.556 121.223 -0.008 0.000 2.483 323 L HA 0.039 4.379 4.340 0.000 0.000 0.275 323 L C 0.171 177.028 176.870 -0.022 0.000 1.220 323 L CA 0.020 54.847 54.840 -0.021 0.000 0.833 323 L CB 0.368 42.418 42.059 -0.014 0.000 1.102 323 L HN 0.646 nan 8.230 nan 0.000 0.490 324 D N 0.537 120.919 120.400 -0.030 0.000 3.091 324 D HA -0.128 4.512 4.640 0.000 0.000 0.215 324 D C -2.131 174.159 176.300 -0.018 0.000 1.214 324 D CA 0.093 54.077 54.000 -0.026 0.000 0.870 324 D CB -0.870 39.917 40.800 -0.022 0.000 0.874 324 D HN 0.327 nan 8.370 nan 0.000 0.393 325 P HA 0.061 nan 4.420 nan 0.000 0.271 325 P C 0.189 177.489 177.300 0.001 0.000 1.216 325 P CA -0.054 63.041 63.100 -0.009 0.000 0.776 325 P CB 0.688 32.380 31.700 -0.014 0.000 0.881 326 E N 2.388 122.593 120.200 0.009 0.000 2.104 326 E HA 0.145 4.495 4.350 0.000 0.000 0.278 326 E C -0.892 175.722 176.600 0.025 0.000 1.127 326 E CA -0.355 56.054 56.400 0.015 0.000 0.897 326 E CB 0.242 29.953 29.700 0.017 0.000 1.043 326 E HN 0.121 nan 8.360 nan 0.000 0.410 327 V N 6.777 126.707 119.914 0.026 0.000 2.385 327 V HA 0.171 4.291 4.120 0.000 0.000 0.269 327 V C 1.185 177.310 176.094 0.051 0.000 1.043 327 V CA -0.163 62.159 62.300 0.036 0.000 0.906 327 V CB 1.106 32.945 31.823 0.026 0.000 0.995 327 V HN 0.745 nan 8.190 nan 0.000 0.467 328 R N 3.059 123.604 120.500 0.075 0.000 2.237 328 R HA 0.192 4.532 4.340 0.000 0.000 0.195 328 R C -0.490 175.922 176.300 0.186 0.000 0.956 328 R CA 0.391 56.551 56.100 0.101 0.000 1.029 328 R CB 0.574 30.925 30.300 0.085 0.000 0.972 328 R HN 0.651 nan 8.270 nan 0.000 0.493 329 Y N -0.442 119.860 120.300 0.003 0.000 2.424 329 Y HA 0.251 4.801 4.550 0.000 0.000 0.323 329 Y C -1.738 174.141 175.900 -0.035 0.000 1.174 329 Y CA -1.133 56.959 58.100 -0.013 0.000 1.060 329 Y CB 1.556 40.011 38.460 -0.008 0.000 1.314 329 Y HN -0.364 nan 8.280 nan 0.000 0.439 330 V N 5.432 124.888 119.914 -0.762 0.000 2.350 330 V HA 0.328 4.448 4.120 0.000 0.000 0.285 330 V C 0.045 175.494 176.094 -1.074 0.000 1.014 330 V CA -0.734 61.158 62.300 -0.679 0.000 0.831 330 V CB 1.409 33.030 31.823 -0.336 0.000 1.000 330 V HN 0.831 nan 8.190 nan 0.000 0.433 331 S N 4.304 119.397 115.700 -1.012 0.000 2.537 331 S HA 0.132 4.602 4.470 0.000 0.000 0.286 331 S C 0.939 175.289 174.600 -0.416 0.000 1.299 331 S CA -0.040 57.717 58.200 -0.739 0.000 1.067 331 S CB 0.093 62.796 63.200 -0.827 0.000 0.864 331 S HN 0.771 nan 8.310 nan 0.000 0.494 332 N N 2.704 121.251 118.700 -0.255 0.000 2.170 332 N HA 0.070 4.810 4.740 0.000 0.000 0.222 332 N C -0.089 175.345 175.510 -0.127 0.000 1.218 332 N CA -0.188 52.748 53.050 -0.190 0.000 0.889 332 N CB 0.430 38.826 38.487 -0.151 0.000 1.083 332 N HN 0.760 nan 8.380 nan 0.000 0.520 333 E N 1.444 121.599 120.200 -0.075 0.000 2.442 333 E HA -0.011 4.339 4.350 0.000 0.000 0.262 333 E C -0.109 176.459 176.600 -0.053 0.000 1.004 333 E CA 0.157 56.542 56.400 -0.025 0.000 0.928 333 E CB 0.747 30.471 29.700 0.041 0.000 0.937 333 E HN -0.042 nan 8.360 nan 0.000 0.446 334 S N 2.798 118.473 115.700 -0.042 0.000 2.558 334 S HA -0.018 4.452 4.470 0.000 0.000 0.288 334 S C 0.603 175.190 174.600 -0.022 0.000 1.318 334 S CA -0.341 57.828 58.200 -0.051 0.000 1.056 334 S CB 0.298 63.478 63.200 -0.032 0.000 0.853 334 S HN 0.516 nan 8.310 nan 0.000 0.505 335 N N 2.844 121.528 118.700 -0.026 0.000 2.383 335 N HA 0.104 4.844 4.740 0.000 0.000 0.192 335 N C -0.533 174.992 175.510 0.024 0.000 1.141 335 N CA 0.289 53.350 53.050 0.018 0.000 0.851 335 N CB 0.262 38.778 38.487 0.047 0.000 0.976 335 N HN 0.629 nan 8.380 nan 0.000 0.465 336 Q N 0.100 119.906 119.800 0.011 0.000 2.466 336 Q HA 0.619 4.959 4.340 0.000 0.000 0.242 336 Q C 0.079 176.086 176.000 0.012 0.000 1.046 336 Q CA -0.649 55.162 55.803 0.013 0.000 0.841 336 Q CB 1.452 30.194 28.738 0.007 0.000 1.193 336 Q HN 0.193 nan 8.270 nan 0.000 0.508 337 G N 0.000 108.809 108.800 0.016 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.109 45.100 0.014 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925