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 2o5v_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDVRLSALST LNYRNLAPGT LNFPEGVTGI YGENGAGKTN LLEAAYLALT DATA SEQUENCE GQTDAPRIEQ LIQAGETEAY VRADLQQGGS LSIQEVGLGR GRRQLKVDGV DATA SEQUENCE RARTGDLPRG GAVWIRPEDS ELVFGPPSGR RAYLDSLLSR LSARYGEQLS DATA SEQUENCE RYERTVSQRN AALRGGEEWA MHVWDDVLLK LGTEIMLFRR RALTRLDELA DATA SEQUENCE REANAQLGSR KTLALTLTES TSPETYAADL RGRRAEELAR GSTVTGPHRD DATA SEQUENCE DLLLTLGDFP ASDYASRGEG RTVALALRRA ELELLREKFG EDPVLLLDDF DATA SEQUENCE TAELDPHRRQ YLLDLAASVP QAIVTGTELA PGAALTLRAQ AGRFTPVADE DATA SEQUENCE EMQAEGTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.896 174.900 -0.007 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 3 D N 1.452 121.847 120.400 -0.008 0.000 2.406 3 D HA 0.270 4.911 4.640 0.002 0.000 0.234 3 D C 1.088 177.378 176.300 -0.016 0.000 1.196 3 D CA 0.469 54.462 54.000 -0.011 0.000 0.881 3 D CB 2.136 42.929 40.800 -0.012 0.000 1.205 3 D HN 0.490 nan 8.370 nan 0.000 0.453 4 V N 0.198 120.098 119.914 -0.023 0.000 2.881 4 V HA 0.475 4.596 4.120 0.002 0.000 0.303 4 V C -0.038 176.036 176.094 -0.033 0.000 1.070 4 V CA -0.336 61.944 62.300 -0.033 0.000 1.074 4 V CB 1.227 33.020 31.823 -0.050 0.000 1.012 4 V HN 0.645 nan 8.190 nan 0.000 0.482 5 R N 3.757 124.238 120.500 -0.032 0.000 2.584 5 R HA 0.554 4.895 4.340 0.002 0.000 0.276 5 R C -1.614 174.672 176.300 -0.024 0.000 1.046 5 R CA -0.935 55.149 56.100 -0.027 0.000 0.906 5 R CB 1.696 31.991 30.300 -0.008 0.000 1.215 5 R HN 0.892 nan 8.270 nan 0.000 0.449 6 L N 4.653 125.855 121.223 -0.035 0.000 2.433 6 L HA 0.210 4.551 4.340 0.002 0.000 0.284 6 L C 0.723 177.657 176.870 0.106 0.000 1.120 6 L CA 0.666 55.503 54.840 -0.005 0.000 0.879 6 L CB 0.993 43.004 42.059 -0.079 0.000 1.232 6 L HN 0.856 nan 8.230 nan 0.000 0.454 7 S N 3.103 118.855 115.700 0.088 0.000 2.446 7 S HA 0.480 4.951 4.470 0.002 0.000 0.225 7 S C 0.723 175.383 174.600 0.099 0.000 1.016 7 S CA 0.181 58.441 58.200 0.099 0.000 0.943 7 S CB -0.009 63.210 63.200 0.033 0.000 0.786 7 S HN 0.817 nan 8.310 nan 0.000 0.508 8 A N 0.266 123.141 122.820 0.091 0.000 2.574 8 A HA 0.750 5.071 4.320 0.002 0.000 0.297 8 A C -1.822 175.795 177.584 0.054 0.000 1.062 8 A CA -0.688 51.346 52.037 -0.005 0.000 0.686 8 A CB 1.425 20.388 19.000 -0.062 0.000 1.285 8 A HN 0.429 nan 8.150 nan 0.000 0.403 9 L N 1.696 122.933 121.223 0.023 0.000 2.409 9 L HA 0.800 5.141 4.340 0.002 0.000 0.272 9 L C -0.118 176.719 176.870 -0.054 0.000 0.980 9 L CA 0.226 55.076 54.840 0.017 0.000 0.826 9 L CB 2.108 44.241 42.059 0.123 0.000 1.268 9 L HN 1.088 nan 8.230 nan 0.000 0.407 10 S N 1.975 117.637 115.700 -0.062 0.000 2.542 10 S HA 0.976 5.447 4.470 0.002 0.000 0.293 10 S C -0.454 174.120 174.600 -0.043 0.000 1.089 10 S CA 0.010 58.195 58.200 -0.025 0.000 0.961 10 S CB 1.875 65.097 63.200 0.037 0.000 1.062 10 S HN 0.879 nan 8.310 nan 0.000 0.483 11 T N -0.104 114.462 114.554 0.020 0.000 2.896 11 T HA 0.762 5.114 4.350 0.002 0.000 0.297 11 T C -1.267 173.529 174.700 0.159 0.000 1.108 11 T CA -0.803 61.327 62.100 0.050 0.000 1.004 11 T CB 1.433 70.290 68.868 -0.018 0.000 1.159 11 T HN 1.062 nan 8.240 nan 0.000 0.499 12 L N 2.268 123.626 121.223 0.224 0.000 2.470 12 L HA 0.629 4.970 4.340 0.002 0.000 0.268 12 L C -0.481 176.507 176.870 0.196 0.000 0.964 12 L CA 0.122 55.079 54.840 0.195 0.000 0.839 12 L CB 1.401 43.574 42.059 0.191 0.000 1.276 12 L HN 0.866 nan 8.230 nan 0.000 0.403 13 N N 2.201 120.991 118.700 0.150 0.000 2.741 13 N HA -0.304 4.438 4.740 0.002 0.000 0.251 13 N C -0.889 174.704 175.510 0.138 0.000 1.112 13 N CA 1.357 54.479 53.050 0.120 0.000 0.750 13 N CB -1.965 36.577 38.487 0.092 0.000 1.119 13 N HN 0.692 nan 8.380 nan 0.000 0.561 14 Y N 1.870 122.209 120.300 0.065 0.000 2.313 14 Y HA 0.264 4.815 4.550 0.002 0.000 0.332 14 Y C 1.040 176.975 175.900 0.059 0.000 1.071 14 Y CA -1.092 57.043 58.100 0.058 0.000 1.169 14 Y CB 0.726 39.218 38.460 0.052 0.000 1.192 14 Y HN 0.125 nan 8.280 nan 0.000 0.487 15 R N 4.969 125.289 120.500 -0.300 0.000 2.504 15 R HA -0.011 4.330 4.340 0.002 0.000 0.291 15 R C -0.147 176.199 176.300 0.077 0.000 0.974 15 R CA 0.631 56.661 56.100 -0.115 0.000 1.077 15 R CB -0.173 30.007 30.300 -0.201 0.000 0.926 15 R HN 0.928 nan 8.270 nan 0.000 0.407 16 N N 0.645 119.397 118.700 0.086 0.000 2.828 16 N HA -0.175 4.566 4.740 0.002 0.000 0.248 16 N C -1.012 174.593 175.510 0.158 0.000 1.044 16 N CA 1.419 54.534 53.050 0.109 0.000 0.851 16 N CB -1.024 37.530 38.487 0.113 0.000 1.136 16 N HN 0.615 nan 8.380 nan 0.000 0.572 17 L N 0.411 121.758 121.223 0.207 0.000 2.333 17 L HA 0.704 5.046 4.340 0.002 0.000 0.280 17 L C 0.698 177.661 176.870 0.155 0.000 1.004 17 L CA -0.859 54.116 54.840 0.226 0.000 0.820 17 L CB 1.819 44.058 42.059 0.301 0.000 1.247 17 L HN 0.081 nan 8.230 nan 0.000 0.416 18 A N 4.956 127.839 122.820 0.105 0.000 2.477 18 A HA 0.483 4.804 4.320 0.002 0.000 0.246 18 A C -2.210 175.435 177.584 0.101 0.000 1.078 18 A CA -0.856 51.223 52.037 0.071 0.000 0.770 18 A CB -0.539 18.471 19.000 0.017 0.000 1.011 18 A HN 0.431 nan 8.150 nan 0.000 0.494 19 P HA 0.507 nan 4.420 nan 0.000 0.271 19 P C 0.409 177.754 177.300 0.076 0.000 1.216 19 P CA 0.695 63.849 63.100 0.090 0.000 0.776 19 P CB 1.151 32.895 31.700 0.074 0.000 0.881 20 G N -0.188 108.659 108.800 0.078 0.000 2.345 20 G HA2 0.362 4.324 3.960 0.002 0.000 0.285 20 G HA3 0.362 4.324 3.960 0.002 0.000 0.285 20 G C -1.632 173.291 174.900 0.038 0.000 1.297 20 G CA -0.336 44.797 45.100 0.055 0.000 0.875 20 G HN 0.677 nan 8.290 nan 0.000 0.506 21 T N -0.759 113.798 114.554 0.005 0.000 2.916 21 T HA 0.788 5.139 4.350 0.002 0.000 0.292 21 T C -1.228 173.408 174.700 -0.107 0.000 1.055 21 T CA -0.509 61.565 62.100 -0.044 0.000 1.009 21 T CB 1.271 70.115 68.868 -0.039 0.000 1.118 21 T HN 0.708 nan 8.240 nan 0.000 0.497 22 L N 3.301 124.386 121.223 -0.230 0.000 2.455 22 L HA 0.538 4.879 4.340 0.002 0.000 0.264 22 L C -0.467 175.995 176.870 -0.680 0.000 0.968 22 L CA -0.981 53.588 54.840 -0.453 0.000 0.827 22 L CB 2.347 44.034 42.059 -0.621 0.000 1.317 22 L HN 0.559 nan 8.230 nan 0.000 0.407 23 N N 2.145 120.495 118.700 -0.583 0.000 2.408 23 N HA 0.513 5.254 4.740 0.002 0.000 0.280 23 N C -1.651 173.565 175.510 -0.490 0.000 1.002 23 N CA -0.320 52.454 53.050 -0.461 0.000 0.907 23 N CB 1.383 39.745 38.487 -0.207 0.000 1.161 23 N HN 0.233 nan 8.380 nan 0.000 0.488 24 F N 3.659 123.584 119.950 -0.042 0.000 2.458 24 F HA 0.512 5.040 4.527 0.002 0.000 0.336 24 F C -1.524 174.256 175.800 -0.033 0.000 1.114 24 F CA -1.821 56.154 58.000 -0.042 0.000 0.987 24 F CB 1.499 40.464 39.000 -0.059 0.000 1.130 24 F HN 0.304 nan 8.300 nan 0.000 0.458 25 P HA 0.163 nan 4.420 nan 0.000 0.279 25 P C -0.659 176.680 177.300 0.064 0.000 1.276 25 P CA -0.515 62.634 63.100 0.081 0.000 0.801 25 P CB 0.839 32.573 31.700 0.056 0.000 1.127 26 E N -0.501 119.718 120.200 0.032 0.000 2.436 26 E HA 0.296 4.647 4.350 0.002 0.000 0.262 26 E C 0.923 177.526 176.600 0.006 0.000 1.063 26 E CA 0.945 57.351 56.400 0.011 0.000 0.944 26 E CB -0.283 29.419 29.700 0.003 0.000 0.950 26 E HN 0.788 nan 8.360 nan 0.000 0.444 27 G N 0.630 109.423 108.800 -0.011 0.000 2.499 27 G HA2 -0.254 3.708 3.960 0.002 0.000 0.232 27 G HA3 -0.254 3.708 3.960 0.002 0.000 0.232 27 G C -0.600 174.282 174.900 -0.029 0.000 1.251 27 G CA -0.406 44.681 45.100 -0.021 0.000 0.917 27 G HN 0.506 nan 8.290 nan 0.000 0.580 28 V N 1.213 121.110 119.914 -0.028 0.000 2.407 28 V HA 0.580 4.701 4.120 0.002 0.000 0.278 28 V C 0.588 176.679 176.094 -0.005 0.000 1.037 28 V CA 0.243 62.520 62.300 -0.038 0.000 0.900 28 V CB 1.313 33.103 31.823 -0.054 0.000 0.983 28 V HN 0.864 nan 8.190 nan 0.000 0.459 29 T N 4.409 118.958 114.554 -0.009 0.000 2.743 29 T HA 0.506 4.857 4.350 0.002 0.000 0.292 29 T C 0.468 175.195 174.700 0.046 0.000 0.972 29 T CA -0.223 61.910 62.100 0.055 0.000 0.967 29 T CB 1.075 70.019 68.868 0.127 0.000 0.926 29 T HN 0.904 nan 8.240 nan 0.000 0.459 30 G N 2.853 111.703 108.800 0.084 0.000 2.348 30 G HA2 0.668 4.629 3.960 0.002 0.000 0.312 30 G HA3 0.668 4.629 3.960 0.002 0.000 0.312 30 G C -0.654 174.365 174.900 0.199 0.000 1.126 30 G CA -0.562 44.614 45.100 0.126 0.000 0.865 30 G HN 0.736 nan 8.290 nan 0.000 0.474 31 I N 1.974 122.684 120.570 0.233 0.000 2.447 31 I HA 0.339 4.510 4.170 0.002 0.000 0.287 31 I C -0.806 175.503 176.117 0.319 0.000 1.023 31 I CA -0.988 60.467 61.300 0.257 0.000 1.083 31 I CB 1.934 40.058 38.000 0.207 0.000 1.245 31 I HN 0.688 nan 8.210 nan 0.000 0.434 32 Y N 4.449 124.850 120.300 0.169 0.000 2.562 32 Y HA 0.998 5.549 4.550 0.002 0.000 0.343 32 Y C -0.168 175.795 175.900 0.105 0.000 1.025 32 Y CA -0.858 57.320 58.100 0.131 0.000 1.082 32 Y CB 2.243 40.771 38.460 0.113 0.000 1.264 32 Y HN 0.663 nan 8.280 nan 0.000 0.478 33 G N 1.172 110.000 108.800 0.047 0.000 2.325 33 G HA2 0.228 4.189 3.960 0.002 0.000 0.297 33 G HA3 0.228 4.189 3.960 0.002 0.000 0.297 33 G C -1.873 173.051 174.900 0.041 0.000 1.448 33 G CA -1.208 43.853 45.100 -0.065 0.000 0.838 33 G HN 0.745 nan 8.290 nan 0.000 0.579 34 E N 0.052 120.260 120.200 0.013 0.000 2.418 34 E HA 0.047 4.398 4.350 0.002 0.000 0.261 34 E C 0.337 176.951 176.600 0.023 0.000 1.070 34 E CA 0.015 56.429 56.400 0.023 0.000 0.931 34 E CB 0.578 30.282 29.700 0.008 0.000 0.954 34 E HN 0.452 nan 8.360 nan 0.000 0.439 35 N N 0.169 118.883 118.700 0.024 0.000 2.356 35 N HA 0.036 4.777 4.740 0.002 0.000 0.252 35 N C 0.891 176.415 175.510 0.023 0.000 1.241 35 N CA 1.062 54.127 53.050 0.026 0.000 0.861 35 N CB 0.287 38.786 38.487 0.019 0.000 1.075 35 N HN 0.742 nan 8.380 nan 0.000 0.461 36 G N 0.563 109.382 108.800 0.032 0.000 2.175 36 G HA2 -0.323 3.638 3.960 0.002 0.000 0.244 36 G HA3 -0.323 3.638 3.960 0.002 0.000 0.244 36 G C 0.804 175.715 174.900 0.018 0.000 0.982 36 G CA 0.230 45.347 45.100 0.027 0.000 0.641 36 G HN 0.753 nan 8.290 nan 0.000 0.527 37 A N 0.094 122.920 122.820 0.011 0.000 2.235 37 A HA 0.549 4.871 4.320 0.002 0.000 0.208 37 A C 2.512 180.087 177.584 -0.014 0.000 1.172 37 A CA 1.958 53.976 52.037 -0.032 0.000 0.786 37 A CB -0.494 18.466 19.000 -0.066 0.000 0.804 37 A HN 2.478 nan 8.150 nan 0.000 0.479 38 G N -0.592 108.257 108.800 0.081 0.000 2.144 38 G HA2 -0.258 3.704 3.960 0.002 0.000 0.218 38 G HA3 -0.258 3.704 3.960 0.002 0.000 0.218 38 G C 0.886 175.974 174.900 0.314 0.000 0.988 38 G CA 0.577 45.782 45.100 0.175 0.000 0.659 38 G HN 0.509 nan 8.290 nan 0.000 0.522 39 K N -0.481 120.085 120.400 0.277 0.000 2.032 39 K HA -0.083 4.238 4.320 0.002 0.000 0.209 39 K C 2.540 179.263 176.600 0.204 0.000 1.048 39 K CA 1.758 58.224 56.287 0.299 0.000 0.927 39 K CB -0.371 32.266 32.500 0.229 0.000 0.712 39 K HN 0.303 nan 8.250 nan 0.000 0.441 40 T N 1.481 116.158 114.554 0.205 0.000 2.833 40 T HA -0.089 4.262 4.350 0.002 0.000 0.269 40 T C 1.602 176.434 174.700 0.220 0.000 1.054 40 T CA 1.261 63.507 62.100 0.243 0.000 1.135 40 T CB -0.169 68.859 68.868 0.267 0.000 0.869 40 T HN 0.183 nan 8.240 nan 0.000 0.466 41 N N 0.980 119.809 118.700 0.215 0.000 2.244 41 N HA -0.036 4.706 4.740 0.002 0.000 0.183 41 N C 1.786 177.353 175.510 0.095 0.000 1.016 41 N CA 0.695 53.886 53.050 0.235 0.000 0.866 41 N CB -0.390 38.277 38.487 0.299 0.000 0.980 41 N HN 0.324 nan 8.380 nan 0.000 0.430 42 L N 1.646 122.894 121.223 0.042 0.000 2.017 42 L HA -0.044 4.297 4.340 0.002 0.000 0.208 42 L C 2.151 178.862 176.870 -0.265 0.000 1.073 42 L CA 1.232 55.974 54.840 -0.163 0.000 0.745 42 L CB -0.567 41.276 42.059 -0.360 0.000 0.894 42 L HN 0.071 nan 8.230 nan 0.000 0.432 43 L N -0.782 120.283 121.223 -0.262 0.000 2.046 43 L HA -0.234 4.107 4.340 0.002 0.000 0.208 43 L C 2.560 178.948 176.870 -0.804 0.000 1.077 43 L CA 1.753 56.298 54.840 -0.492 0.000 0.747 43 L CB -0.745 41.046 42.059 -0.448 0.000 0.896 43 L HN 0.442 nan 8.230 nan 0.000 0.432 44 E N 0.534 120.332 120.200 -0.670 0.000 2.058 44 E HA -0.260 4.091 4.350 0.002 0.000 0.194 44 E C 2.216 178.639 176.600 -0.296 0.000 0.997 44 E CA 1.353 57.399 56.400 -0.590 0.000 0.801 44 E CB 0.017 29.746 29.700 0.047 0.000 0.746 44 E HN 0.458 nan 8.360 nan 0.000 0.450 45 A N 1.142 123.752 122.820 -0.351 0.000 1.902 45 A HA -0.089 4.232 4.320 0.002 0.000 0.217 45 A C 2.390 179.758 177.584 -0.360 0.000 1.181 45 A CA 1.797 53.508 52.037 -0.544 0.000 0.623 45 A CB -0.755 17.702 19.000 -0.906 0.000 0.818 45 A HN 0.421 nan 8.150 nan 0.000 0.443 46 A N -1.504 121.114 122.820 -0.337 0.000 1.877 46 A HA -0.142 4.179 4.320 0.002 0.000 0.216 46 A C 2.164 179.612 177.584 -0.227 0.000 1.186 46 A CA 1.714 53.586 52.037 -0.275 0.000 0.620 46 A CB -0.868 17.950 19.000 -0.304 0.000 0.822 46 A HN 0.694 nan 8.150 nan 0.000 0.443 47 Y N -0.164 119.894 120.300 -0.403 0.000 2.181 47 Y HA -0.152 4.399 4.550 0.002 0.000 0.288 47 Y C 2.051 177.858 175.900 -0.154 0.000 1.146 47 Y CA 1.731 59.659 58.100 -0.288 0.000 1.164 47 Y CB -0.265 37.949 38.460 -0.409 0.000 0.982 47 Y HN 0.269 nan 8.280 nan 0.000 0.515 48 L N 0.471 121.642 121.223 -0.087 0.000 2.017 48 L HA -0.104 4.238 4.340 0.002 0.000 0.208 48 L C 2.400 179.180 176.870 -0.151 0.000 1.073 48 L CA 2.245 57.039 54.840 -0.078 0.000 0.745 48 L CB -1.282 40.785 42.059 0.013 0.000 0.894 48 L HN 0.214 nan 8.230 nan 0.000 0.432 49 A N -0.885 121.827 122.820 -0.180 0.000 1.969 49 A HA -0.100 4.221 4.320 0.002 0.000 0.218 49 A C 2.225 179.698 177.584 -0.184 0.000 1.169 49 A CA 1.806 53.734 52.037 -0.181 0.000 0.635 49 A CB -0.734 18.149 19.000 -0.195 0.000 0.810 49 A HN 0.512 nan 8.150 nan 0.000 0.445 50 L N -0.894 120.195 121.223 -0.223 0.000 2.270 50 L HA -0.018 4.324 4.340 0.002 0.000 0.210 50 L C 2.384 179.093 176.870 -0.268 0.000 1.104 50 L CA 1.590 56.292 54.840 -0.230 0.000 0.804 50 L CB 0.005 41.928 42.059 -0.226 0.000 0.937 50 L HN 0.651 nan 8.230 nan 0.000 0.450 51 T N -6.279 108.070 114.554 -0.342 0.000 3.009 51 T HA 0.245 4.596 4.350 0.002 0.000 0.267 51 T C 1.386 175.957 174.700 -0.215 0.000 0.942 51 T CA 0.519 62.416 62.100 -0.338 0.000 0.883 51 T CB 0.994 69.498 68.868 -0.605 0.000 1.192 51 T HN 0.260 nan 8.240 nan 0.000 0.524 52 G N 1.545 110.241 108.800 -0.173 0.000 2.162 52 G HA2 -0.250 3.711 3.960 0.002 0.000 0.260 52 G HA3 -0.250 3.711 3.960 0.002 0.000 0.260 52 G C -0.165 174.718 174.900 -0.029 0.000 0.976 52 G CA 0.445 45.496 45.100 -0.082 0.000 0.655 52 G HN 0.735 nan 8.290 nan 0.000 0.533 53 Q N -0.370 119.406 119.800 -0.039 0.000 2.226 53 Q HA 0.698 5.040 4.340 0.002 0.000 0.256 53 Q C -0.293 175.856 176.000 0.248 0.000 0.962 53 Q CA -0.046 55.823 55.803 0.111 0.000 0.887 53 Q CB 2.114 30.963 28.738 0.184 0.000 1.282 53 Q HN 0.201 nan 8.270 nan 0.000 0.449 54 T N -0.318 114.395 114.554 0.265 0.000 2.956 54 T HA 0.114 4.466 4.350 0.002 0.000 0.312 54 T C -0.242 174.608 174.700 0.251 0.000 1.151 54 T CA -0.693 61.584 62.100 0.296 0.000 1.024 54 T CB 0.973 69.969 68.868 0.213 0.000 1.140 54 T HN 0.695 nan 8.240 nan 0.000 0.473 55 D N 2.411 122.974 120.400 0.271 0.000 2.269 55 D HA 0.095 4.737 4.640 0.002 0.000 0.208 55 D C 1.075 177.444 176.300 0.116 0.000 0.963 55 D CA 0.166 54.259 54.000 0.156 0.000 0.864 55 D CB -0.573 40.286 40.800 0.098 0.000 0.936 55 D HN 0.662 nan 8.370 nan 0.000 0.505 56 A N 2.492 125.391 122.820 0.132 0.000 2.548 56 A HA 0.195 4.516 4.320 0.002 0.000 0.247 56 A C -0.889 176.735 177.584 0.065 0.000 1.067 56 A CA -0.791 51.298 52.037 0.086 0.000 0.757 56 A CB 0.313 19.359 19.000 0.076 0.000 0.996 56 A HN 0.071 nan 8.150 nan 0.000 0.504 57 P HA -0.064 nan 4.420 nan 0.000 0.223 57 P C 0.241 177.558 177.300 0.028 0.000 1.151 57 P CA 1.084 64.205 63.100 0.036 0.000 0.787 57 P CB 0.300 32.016 31.700 0.027 0.000 0.788 58 R N -0.371 120.144 120.500 0.025 0.000 2.532 58 R HA 0.313 4.654 4.340 0.002 0.000 0.297 58 R C 1.118 177.426 176.300 0.014 0.000 0.984 58 R CA -0.862 55.247 56.100 0.016 0.000 0.884 58 R CB 1.721 32.026 30.300 0.008 0.000 1.182 58 R HN -0.166 nan 8.270 nan 0.000 0.442 59 I N 1.917 122.496 120.570 0.015 0.000 2.454 59 I HA -0.203 3.968 4.170 0.002 0.000 0.254 59 I C 1.954 178.065 176.117 -0.011 0.000 1.156 59 I CA 1.424 62.731 61.300 0.012 0.000 1.433 59 I CB -0.345 37.666 38.000 0.019 0.000 1.082 59 I HN 0.684 nan 8.210 nan 0.000 0.432 60 E N 1.075 121.269 120.200 -0.010 0.000 2.268 60 E HA -0.207 4.144 4.350 0.002 0.000 0.195 60 E C 2.088 178.665 176.600 -0.039 0.000 0.995 60 E CA 0.949 57.336 56.400 -0.020 0.000 0.836 60 E CB -0.105 29.588 29.700 -0.011 0.000 0.763 60 E HN 0.468 nan 8.360 nan 0.000 0.491 61 Q N -0.538 119.241 119.800 -0.034 0.000 2.291 61 Q HA -0.084 4.257 4.340 0.002 0.000 0.206 61 Q C 1.703 177.643 176.000 -0.100 0.000 0.976 61 Q CA 0.985 56.762 55.803 -0.043 0.000 0.875 61 Q CB -0.014 28.715 28.738 -0.015 0.000 0.927 61 Q HN 0.375 nan 8.270 nan 0.000 0.450 62 L N 0.058 121.192 121.223 -0.148 0.000 2.492 62 L HA 0.137 4.479 4.340 0.002 0.000 0.223 62 L C 0.568 177.183 176.870 -0.425 0.000 1.132 62 L CA 0.035 54.658 54.840 -0.362 0.000 0.850 62 L CB 0.145 42.025 42.059 -0.299 0.000 0.966 62 L HN 0.117 nan 8.230 nan 0.000 0.454 63 I N 0.284 120.736 120.570 -0.196 0.000 2.359 63 I HA 0.119 4.290 4.170 0.002 0.000 0.294 63 I C 0.490 176.560 176.117 -0.079 0.000 0.987 63 I CA -0.498 60.733 61.300 -0.115 0.000 1.225 63 I CB 1.493 39.465 38.000 -0.046 0.000 1.366 63 I HN 0.101 nan 8.210 nan 0.000 0.466 64 Q N 4.888 124.661 119.800 -0.046 0.000 2.333 64 Q HA 0.150 4.492 4.340 0.002 0.000 0.299 64 Q C -0.022 175.971 176.000 -0.011 0.000 1.067 64 Q CA -0.400 55.393 55.803 -0.016 0.000 0.943 64 Q CB 0.847 29.594 28.738 0.016 0.000 1.233 64 Q HN 0.775 nan 8.270 nan 0.000 0.401 65 A N 3.085 125.900 122.820 -0.008 0.000 2.540 65 A HA 0.384 4.705 4.320 0.002 0.000 0.239 65 A C 1.246 178.830 177.584 0.001 0.000 1.061 65 A CA 0.618 52.652 52.037 -0.004 0.000 0.758 65 A CB -0.633 18.366 19.000 -0.002 0.000 0.991 65 A HN 1.484 nan 8.150 nan 0.000 0.502 66 G N 1.187 109.988 108.800 0.000 0.000 2.225 66 G HA2 -0.187 3.775 3.960 0.002 0.000 0.254 66 G HA3 -0.187 3.775 3.960 0.002 0.000 0.254 66 G C 0.089 174.992 174.900 0.005 0.000 0.988 66 G CA 0.504 45.605 45.100 0.003 0.000 0.625 66 G HN 0.832 nan 8.290 nan 0.000 0.527 67 E N -0.049 120.154 120.200 0.006 0.000 2.227 67 E HA 0.586 4.938 4.350 0.002 0.000 0.268 67 E C 1.167 177.772 176.600 0.008 0.000 0.990 67 E CA 0.227 56.633 56.400 0.010 0.000 0.856 67 E CB 1.344 31.055 29.700 0.018 0.000 1.159 67 E HN 0.413 nan 8.360 nan 0.000 0.401 68 T N -2.708 111.853 114.554 0.012 0.000 2.975 68 T HA 0.143 4.494 4.350 0.002 0.000 0.257 68 T C 0.304 175.015 174.700 0.019 0.000 1.003 68 T CA -0.199 61.908 62.100 0.011 0.000 0.932 68 T CB 0.279 69.152 68.868 0.009 0.000 1.087 68 T HN 0.524 nan 8.240 nan 0.000 0.512 69 E N 0.207 120.424 120.200 0.028 0.000 2.413 69 E HA 0.749 5.100 4.350 0.002 0.000 0.277 69 E C -1.516 175.126 176.600 0.071 0.000 0.958 69 E CA -1.557 54.870 56.400 0.046 0.000 0.779 69 E CB 1.827 31.555 29.700 0.047 0.000 1.278 69 E HN 0.190 nan 8.360 nan 0.000 0.456 70 A N 1.181 124.064 122.820 0.104 0.000 2.527 70 A HA 0.729 5.050 4.320 0.002 0.000 0.293 70 A C -2.082 175.648 177.584 0.244 0.000 1.117 70 A CA -0.724 51.411 52.037 0.165 0.000 0.723 70 A CB 1.629 20.720 19.000 0.151 0.000 1.313 70 A HN 0.654 nan 8.150 nan 0.000 0.411 71 Y N 0.196 120.562 120.300 0.110 0.000 2.433 71 Y HA 0.595 5.146 4.550 0.002 0.000 0.337 71 Y C -1.590 174.349 175.900 0.064 0.000 1.026 71 Y CA -0.717 57.426 58.100 0.073 0.000 1.037 71 Y CB 1.963 40.449 38.460 0.043 0.000 1.245 71 Y HN 0.593 nan 8.280 nan 0.000 0.443 72 V N 6.734 126.332 119.914 -0.526 0.000 2.709 72 V HA 0.623 4.744 4.120 0.002 0.000 0.308 72 V C -0.964 174.659 176.094 -0.786 0.000 1.062 72 V CA -0.964 61.023 62.300 -0.523 0.000 0.901 72 V CB 1.990 33.618 31.823 -0.324 0.000 1.003 72 V HN 0.752 nan 8.190 nan 0.000 0.425 73 R N 2.962 123.119 120.500 -0.572 0.000 2.513 73 R HA 0.806 5.148 4.340 0.002 0.000 0.301 73 R C -0.853 175.335 176.300 -0.186 0.000 0.968 73 R CA -0.361 55.513 56.100 -0.378 0.000 0.872 73 R CB 1.766 31.929 30.300 -0.228 0.000 1.177 73 R HN 0.880 nan 8.270 nan 0.000 0.444 74 A N 3.826 126.559 122.820 -0.146 0.000 2.288 74 A HA 0.399 4.720 4.320 0.002 0.000 0.320 74 A C -1.241 176.308 177.584 -0.058 0.000 1.217 74 A CA -0.770 51.212 52.037 -0.091 0.000 0.840 74 A CB 1.109 20.044 19.000 -0.108 0.000 1.179 74 A HN 0.755 nan 8.150 nan 0.000 0.504 75 D N 1.654 122.037 120.400 -0.029 0.000 2.232 75 D HA 0.568 5.209 4.640 0.002 0.000 0.242 75 D C -0.639 175.652 176.300 -0.015 0.000 1.093 75 D CA 0.398 54.386 54.000 -0.018 0.000 0.845 75 D CB 1.290 42.085 40.800 -0.009 0.000 1.124 75 D HN 0.383 nan 8.370 nan 0.000 0.467 76 L N 1.910 123.118 121.223 -0.025 0.000 2.365 76 L HA 0.446 4.787 4.340 0.002 0.000 0.273 76 L C -0.245 176.612 176.870 -0.022 0.000 1.000 76 L CA -0.708 54.114 54.840 -0.029 0.000 0.819 76 L CB 1.932 43.962 42.059 -0.049 0.000 1.284 76 L HN 0.207 nan 8.230 nan 0.000 0.418 77 Q N 3.148 122.937 119.800 -0.017 0.000 2.320 77 Q HA 0.385 4.727 4.340 0.002 0.000 0.268 77 Q C -1.597 174.392 176.000 -0.017 0.000 1.023 77 Q CA -0.645 55.150 55.803 -0.014 0.000 0.744 77 Q CB 1.444 30.178 28.738 -0.006 0.000 1.246 77 Q HN 0.598 nan 8.270 nan 0.000 0.462 78 Q N 3.109 122.898 119.800 -0.020 0.000 2.462 78 Q HA 0.537 4.878 4.340 0.002 0.000 0.247 78 Q C 0.351 176.343 176.000 -0.013 0.000 1.044 78 Q CA -0.031 55.761 55.803 -0.019 0.000 0.803 78 Q CB 1.650 30.373 28.738 -0.025 0.000 1.190 78 Q HN 0.975 nan 8.270 nan 0.000 0.507 79 G N 1.873 110.667 108.800 -0.010 0.000 2.523 79 G HA2 -0.349 3.612 3.960 0.002 0.000 0.271 79 G HA3 -0.349 3.612 3.960 0.002 0.000 0.271 79 G C 0.587 175.483 174.900 -0.007 0.000 1.146 79 G CA -0.258 44.837 45.100 -0.007 0.000 0.961 79 G HN 0.760 nan 8.290 nan 0.000 0.549 80 G N 0.059 108.855 108.800 -0.007 0.000 3.088 80 G HA2 0.428 4.389 3.960 0.002 0.000 0.217 80 G HA3 0.428 4.389 3.960 0.002 0.000 0.217 80 G C 0.756 175.652 174.900 -0.007 0.000 1.159 80 G CA 1.688 46.784 45.100 -0.006 0.000 0.760 80 G HN 1.498 nan 8.290 nan 0.000 0.550 81 S N 0.425 116.119 115.700 -0.009 0.000 2.465 81 S HA 0.510 4.981 4.470 0.002 0.000 0.279 81 S C -0.439 174.153 174.600 -0.013 0.000 1.201 81 S CA -0.668 57.526 58.200 -0.011 0.000 1.053 81 S CB 0.828 64.020 63.200 -0.013 0.000 0.953 81 S HN 0.164 nan 8.310 nan 0.000 0.488 82 L N 5.053 126.269 121.223 -0.012 0.000 2.322 82 L HA 0.766 5.107 4.340 0.002 0.000 0.279 82 L C -0.160 176.700 176.870 -0.017 0.000 1.036 82 L CA 0.294 55.126 54.840 -0.014 0.000 0.807 82 L CB 1.780 43.833 42.059 -0.010 0.000 1.226 82 L HN 0.659 nan 8.230 nan 0.000 0.433 83 S N 4.484 120.171 115.700 -0.022 0.000 2.570 83 S HA 0.782 5.254 4.470 0.002 0.000 0.286 83 S C -1.000 173.583 174.600 -0.027 0.000 1.099 83 S CA -0.646 57.538 58.200 -0.026 0.000 0.913 83 S CB 0.998 64.176 63.200 -0.037 0.000 1.085 83 S HN 0.546 nan 8.310 nan 0.000 0.480 84 I N 2.818 123.373 120.570 -0.026 0.000 2.466 84 I HA 0.395 4.566 4.170 0.002 0.000 0.289 84 I C -0.632 175.463 176.117 -0.037 0.000 1.026 84 I CA -0.416 60.869 61.300 -0.025 0.000 1.078 84 I CB 2.062 40.059 38.000 -0.005 0.000 1.249 84 I HN 0.562 nan 8.210 nan 0.000 0.429 85 Q N 5.791 125.555 119.800 -0.060 0.000 2.333 85 Q HA 0.506 4.848 4.340 0.002 0.000 0.268 85 Q C -1.223 174.714 176.000 -0.104 0.000 1.007 85 Q CA -0.641 55.116 55.803 -0.077 0.000 0.810 85 Q CB 2.800 31.481 28.738 -0.096 0.000 1.264 85 Q HN 0.526 nan 8.270 nan 0.000 0.452 86 E N 1.334 121.481 120.200 -0.089 0.000 2.238 86 E HA 0.570 4.921 4.350 0.002 0.000 0.267 86 E C -1.292 175.242 176.600 -0.109 0.000 0.887 86 E CA -0.754 55.563 56.400 -0.138 0.000 0.769 86 E CB 2.535 32.224 29.700 -0.019 0.000 1.187 86 E HN 0.201 nan 8.360 nan 0.000 0.416 87 V N 1.505 121.316 119.914 -0.170 0.000 2.531 87 V HA 0.606 4.728 4.120 0.002 0.000 0.301 87 V C 0.107 176.195 176.094 -0.009 0.000 1.034 87 V CA -0.825 61.432 62.300 -0.071 0.000 0.865 87 V CB 1.868 33.652 31.823 -0.066 0.000 0.995 87 V HN 0.769 nan 8.190 nan 0.000 0.424 88 G N 4.472 113.313 108.800 0.069 0.000 2.372 88 G HA2 0.737 4.698 3.960 0.002 0.000 0.323 88 G HA3 0.737 4.698 3.960 0.002 0.000 0.323 88 G C -1.109 173.845 174.900 0.090 0.000 1.152 88 G CA -0.511 44.666 45.100 0.128 0.000 0.906 88 G HN 0.576 nan 8.290 nan 0.000 0.460 89 L N 1.565 122.848 121.223 0.101 0.000 2.365 89 L HA 0.899 5.240 4.340 0.002 0.000 0.273 89 L C 0.430 177.334 176.870 0.057 0.000 1.000 89 L CA -0.653 54.231 54.840 0.074 0.000 0.819 89 L CB 2.405 44.512 42.059 0.080 0.000 1.284 89 L HN 0.855 nan 8.230 nan 0.000 0.418 90 G N 1.020 109.843 108.800 0.039 0.000 2.376 90 G HA2 0.259 4.220 3.960 0.002 0.000 0.302 90 G HA3 0.259 4.220 3.960 0.002 0.000 0.302 90 G C -0.787 174.125 174.900 0.020 0.000 1.586 90 G CA -1.089 44.028 45.100 0.027 0.000 0.907 90 G HN 0.532 nan 8.290 nan 0.000 0.655 91 R N -0.469 120.039 120.500 0.013 0.000 3.416 91 R HA -0.212 4.129 4.340 0.002 0.000 0.263 91 R C 1.473 177.779 176.300 0.009 0.000 1.053 91 R CA 1.545 57.651 56.100 0.010 0.000 0.705 91 R CB -1.636 28.670 30.300 0.010 0.000 1.124 91 R HN 2.705 nan 8.270 nan 0.000 0.444 92 G N -0.042 108.764 108.800 0.010 0.000 2.155 92 G HA2 -0.395 3.566 3.960 0.002 0.000 0.257 92 G HA3 -0.395 3.566 3.960 0.002 0.000 0.257 92 G C 0.097 175.005 174.900 0.014 0.000 0.983 92 G CA 0.745 45.850 45.100 0.010 0.000 0.676 92 G HN 0.551 nan 8.290 nan 0.000 0.528 93 R N -0.241 120.270 120.500 0.018 0.000 2.670 93 R HA 0.665 5.007 4.340 0.002 0.000 0.289 93 R C -0.305 176.012 176.300 0.028 0.000 0.965 93 R CA -1.077 55.035 56.100 0.020 0.000 0.899 93 R CB 0.905 31.215 30.300 0.018 0.000 1.173 93 R HN 0.126 nan 8.270 nan 0.000 0.456 94 R N 4.137 124.653 120.500 0.027 0.000 2.371 94 R HA 0.233 4.574 4.340 0.002 0.000 0.312 94 R C -1.364 174.950 176.300 0.023 0.000 0.980 94 R CA -0.377 55.742 56.100 0.032 0.000 0.867 94 R CB 1.389 31.709 30.300 0.034 0.000 1.163 94 R HN 0.724 nan 8.270 nan 0.000 0.492 95 Q N 4.797 124.614 119.800 0.028 0.000 2.290 95 Q HA 0.392 4.733 4.340 0.002 0.000 0.259 95 Q C -0.466 175.544 176.000 0.017 0.000 0.941 95 Q CA -0.516 55.301 55.803 0.024 0.000 0.912 95 Q CB 2.447 31.205 28.738 0.033 0.000 1.244 95 Q HN 0.454 nan 8.270 nan 0.000 0.441 96 L N 2.397 123.622 121.223 0.004 0.000 2.334 96 L HA 0.572 4.913 4.340 0.002 0.000 0.275 96 L C -0.146 176.722 176.870 -0.003 0.000 1.036 96 L CA -0.633 54.201 54.840 -0.010 0.000 0.807 96 L CB 1.245 43.290 42.059 -0.023 0.000 1.231 96 L HN 0.442 nan 8.230 nan 0.000 0.438 97 K N 1.861 122.256 120.400 -0.007 0.000 2.464 97 K HA 0.644 4.966 4.320 0.002 0.000 0.253 97 K C -1.655 174.936 176.600 -0.016 0.000 0.933 97 K CA -0.727 55.560 56.287 -0.001 0.000 0.801 97 K CB 3.100 35.613 32.500 0.022 0.000 1.271 97 K HN 0.193 nan 8.250 nan 0.000 0.430 98 V N 2.606 122.510 119.914 -0.016 0.000 2.483 98 V HA 0.124 4.246 4.120 0.002 0.000 0.297 98 V C -0.632 175.453 176.094 -0.015 0.000 1.027 98 V CA -0.672 61.614 62.300 -0.025 0.000 0.855 98 V CB 1.516 33.319 31.823 -0.033 0.000 0.995 98 V HN 0.879 nan 8.190 nan 0.000 0.424 99 D N 4.250 124.642 120.400 -0.014 0.000 2.701 99 D HA -0.205 4.436 4.640 0.002 0.000 0.235 99 D C 1.315 177.615 176.300 0.000 0.000 1.155 99 D CA 1.788 55.783 54.000 -0.007 0.000 0.649 99 D CB -1.138 39.655 40.800 -0.011 0.000 1.050 99 D HN 1.445 nan 8.370 nan 0.000 0.425 100 G N -2.144 106.661 108.800 0.008 0.000 2.199 100 G HA2 -0.225 3.736 3.960 0.002 0.000 0.254 100 G HA3 -0.225 3.736 3.960 0.002 0.000 0.254 100 G C 0.357 175.264 174.900 0.011 0.000 0.982 100 G CA 0.726 45.834 45.100 0.014 0.000 0.632 100 G HN 1.331 nan 8.290 nan 0.000 0.529 101 V N -1.039 118.878 119.914 0.005 0.000 2.513 101 V HA 0.828 4.950 4.120 0.002 0.000 0.299 101 V C 0.743 176.839 176.094 0.004 0.000 1.035 101 V CA -0.564 61.738 62.300 0.004 0.000 0.889 101 V CB 1.516 33.339 31.823 0.000 0.000 0.988 101 V HN 0.666 nan 8.190 nan 0.000 0.440 102 R N 3.658 124.161 120.500 0.006 0.000 2.566 102 R HA 0.429 4.770 4.340 0.002 0.000 0.273 102 R C -0.047 176.253 176.300 -0.001 0.000 0.981 102 R CA 1.066 57.169 56.100 0.005 0.000 1.091 102 R CB 0.091 30.395 30.300 0.006 0.000 0.924 102 R HN 1.294 nan 8.270 nan 0.000 0.411 103 A N 4.856 127.674 122.820 -0.004 0.000 2.498 103 A HA 0.518 4.839 4.320 0.002 0.000 0.298 103 A C -0.923 176.654 177.584 -0.011 0.000 1.075 103 A CA -1.107 50.924 52.037 -0.010 0.000 0.714 103 A CB 1.230 20.219 19.000 -0.017 0.000 1.299 103 A HN 0.882 nan 8.150 nan 0.000 0.407 104 R N 0.511 121.004 120.500 -0.012 0.000 2.546 104 R HA 0.441 4.783 4.340 0.002 0.000 0.266 104 R C 0.271 176.559 176.300 -0.020 0.000 1.086 104 R CA 0.180 56.272 56.100 -0.013 0.000 1.160 104 R CB -0.396 29.898 30.300 -0.010 0.000 1.138 104 R HN 0.584 nan 8.270 nan 0.000 0.567 105 T N 0.852 115.394 114.554 -0.021 0.000 2.721 105 T HA -0.187 4.164 4.350 0.002 0.000 0.268 105 T C 1.901 176.583 174.700 -0.030 0.000 1.038 105 T CA 2.000 64.083 62.100 -0.028 0.000 1.145 105 T CB -0.587 68.270 68.868 -0.019 0.000 0.858 105 T HN 0.853 nan 8.240 nan 0.000 0.459 106 G N 1.435 110.225 108.800 -0.017 0.000 2.448 106 G HA2 -0.192 3.769 3.960 0.002 0.000 0.219 106 G HA3 -0.192 3.769 3.960 0.002 0.000 0.219 106 G C 1.184 176.073 174.900 -0.018 0.000 1.127 106 G CA 0.720 45.815 45.100 -0.009 0.000 0.766 106 G HN 0.461 nan 8.290 nan 0.000 0.552 107 D N 0.153 120.537 120.400 -0.027 0.000 2.355 107 D HA 0.054 4.695 4.640 0.002 0.000 0.218 107 D C 0.994 177.260 176.300 -0.056 0.000 1.004 107 D CA 0.053 54.033 54.000 -0.033 0.000 0.880 107 D CB 0.297 41.081 40.800 -0.026 0.000 0.911 107 D HN 0.266 nan 8.370 nan 0.000 0.528 108 L N 2.990 124.171 121.223 -0.071 0.000 2.367 108 L HA 0.147 4.488 4.340 0.002 0.000 0.275 108 L C -1.026 175.755 176.870 -0.149 0.000 1.129 108 L CA -1.223 53.553 54.840 -0.107 0.000 0.839 108 L CB 0.441 42.431 42.059 -0.115 0.000 1.133 108 L HN -0.120 nan 8.230 nan 0.000 0.453 109 P HA 0.033 nan 4.420 nan 0.000 0.310 109 P C 0.341 177.316 177.300 -0.542 0.000 1.399 109 P CA -0.093 62.840 63.100 -0.278 0.000 0.849 109 P CB 0.216 31.798 31.700 -0.196 0.000 2.098 110 R N 0.227 120.407 120.500 -0.532 0.000 4.886 110 R HA 0.353 4.694 4.340 0.002 0.000 0.181 110 R C 1.194 177.012 176.300 -0.803 0.000 1.989 110 R CA 0.411 56.029 56.100 -0.804 0.000 1.623 110 R CB -2.032 nan 30.300 nan 0.000 1.383 110 R HN 0.811 nan 8.270 nan 0.000 0.847 111 G N 0.163 108.319 108.800 -1.074 0.000 2.269 111 G HA2 -0.095 3.867 3.960 0.002 0.000 0.237 111 G HA3 -0.095 3.867 3.960 0.002 0.000 0.237 111 G C 1.360 176.168 174.900 -0.153 0.000 0.761 111 G CA 0.329 45.292 45.100 -0.228 0.000 1.141 111 G HN 1.216 nan 8.290 nan 0.000 0.319 112 G N 1.220 109.908 108.800 -0.187 0.000 2.440 112 G HA2 0.437 4.398 3.960 0.002 0.000 0.218 112 G HA3 0.437 4.398 3.960 0.002 0.000 0.218 112 G C 0.880 175.716 174.900 -0.106 0.000 1.154 112 G CA 2.046 47.042 45.100 -0.173 0.000 0.767 112 G HN 2.161 nan 8.290 nan 0.000 0.552 113 A N -1.940 120.849 122.820 -0.052 0.000 2.612 113 A HA 0.642 4.963 4.320 0.002 0.000 0.293 113 A C -1.685 176.044 177.584 0.241 0.000 1.075 113 A CA -0.413 51.663 52.037 0.065 0.000 0.680 113 A CB 1.581 20.618 19.000 0.062 0.000 1.279 113 A HN 0.489 nan 8.150 nan 0.000 0.411 114 V N 0.665 120.729 119.914 0.249 0.000 2.540 114 V HA 0.591 4.712 4.120 0.002 0.000 0.302 114 V C -1.360 174.919 176.094 0.308 0.000 1.035 114 V CA -0.293 62.184 62.300 0.296 0.000 0.873 114 V CB 1.839 33.775 31.823 0.188 0.000 0.992 114 V HN 0.890 nan 8.190 nan 0.000 0.428 115 W N 6.969 128.269 121.300 0.000 0.000 2.336 115 W HA 0.643 5.304 4.660 0.003 0.000 0.315 115 W C -0.850 175.622 176.519 -0.079 0.000 1.016 115 W CA -1.794 55.475 57.345 -0.126 0.000 1.318 115 W CB 0.908 30.092 29.460 -0.460 0.000 1.247 115 W HN 0.408 nan 8.180 nan 0.000 0.414 116 I N 7.328 128.016 120.570 0.196 0.000 2.352 116 I HA 0.324 4.495 4.170 0.002 0.000 0.290 116 I C 0.607 176.699 176.117 -0.042 0.000 1.036 116 I CA -0.362 60.970 61.300 0.054 0.000 1.336 116 I CB 0.641 38.706 38.000 0.109 0.000 1.407 116 I HN 0.197 nan 8.210 nan 0.000 0.497 117 R N 7.516 127.906 120.500 -0.185 0.000 2.670 117 R HA 0.348 4.689 4.340 0.002 0.000 0.289 117 R C -1.805 174.417 176.300 -0.130 0.000 0.965 117 R CA -1.577 54.358 56.100 -0.276 0.000 0.899 117 R CB 1.980 31.933 30.300 -0.580 0.000 1.173 117 R HN 0.328 nan 8.270 nan 0.000 0.456 118 P HA -0.079 nan 4.420 nan 0.000 0.226 118 P C -0.165 177.110 177.300 -0.042 0.000 1.153 118 P CA 1.072 64.152 63.100 -0.033 0.000 0.777 118 P CB 0.428 32.123 31.700 -0.009 0.000 0.794 119 E N -0.426 119.728 120.200 -0.077 0.000 2.465 119 E HA -0.012 4.339 4.350 0.002 0.000 0.191 119 E C 1.127 177.689 176.600 -0.063 0.000 1.053 119 E CA 0.073 56.437 56.400 -0.061 0.000 0.869 119 E CB -0.606 29.048 29.700 -0.076 0.000 0.977 119 E HN 0.135 nan 8.360 nan 0.000 0.483 120 D N -0.065 120.288 120.400 -0.078 0.000 2.309 120 D HA -0.076 4.565 4.640 0.002 0.000 0.212 120 D C 1.291 177.547 176.300 -0.075 0.000 0.968 120 D CA 0.641 54.587 54.000 -0.089 0.000 0.882 120 D CB 0.006 40.751 40.800 -0.092 0.000 0.918 120 D HN 0.031 nan 8.370 nan 0.000 0.503 121 S N 0.448 116.134 115.700 -0.024 0.000 2.442 121 S HA -0.145 4.327 4.470 0.002 0.000 0.236 121 S C 1.637 176.251 174.600 0.024 0.000 1.007 121 S CA 0.634 58.842 58.200 0.014 0.000 0.965 121 S CB -0.088 63.211 63.200 0.165 0.000 0.773 121 S HN 0.401 nan 8.310 nan 0.000 0.504 122 E N 0.892 121.106 120.200 0.024 0.000 2.265 122 E HA -0.085 4.266 4.350 0.002 0.000 0.196 122 E C 1.727 178.302 176.600 -0.042 0.000 0.996 122 E CA 0.592 57.008 56.400 0.027 0.000 0.832 122 E CB -0.260 29.445 29.700 0.008 0.000 0.756 122 E HN 0.476 nan 8.360 nan 0.000 0.491 123 L N 0.233 121.393 121.223 -0.104 0.000 2.079 123 L HA -0.197 4.144 4.340 0.002 0.000 0.210 123 L C 2.266 179.011 176.870 -0.208 0.000 1.081 123 L CA 0.819 55.562 54.840 -0.162 0.000 0.752 123 L CB -0.295 41.617 42.059 -0.246 0.000 0.896 123 L HN 0.088 nan 8.230 nan 0.000 0.433 124 V N -1.484 118.249 119.914 -0.300 0.000 2.331 124 V HA -0.145 3.976 4.120 0.002 0.000 0.242 124 V C 1.817 177.639 176.094 -0.454 0.000 1.034 124 V CA 1.473 63.474 62.300 -0.499 0.000 1.027 124 V CB -0.369 30.931 31.823 -0.870 0.000 0.667 124 V HN 0.206 nan 8.190 nan 0.000 0.457 125 F N 0.646 120.568 119.950 -0.047 0.000 2.746 125 F HA 0.445 4.973 4.527 0.002 0.000 0.297 125 F C 1.587 177.365 175.800 -0.038 0.000 1.113 125 F CA 0.004 57.978 58.000 -0.043 0.000 1.367 125 F CB -0.769 38.205 39.000 -0.043 0.000 1.111 125 F HN 0.156 nan 8.300 nan 0.000 0.590 126 G N 0.495 109.355 108.800 0.101 0.000 2.525 126 G HA2 0.435 4.397 3.960 0.002 0.000 0.287 126 G HA3 0.435 4.397 3.960 0.002 0.000 0.287 126 G C -2.338 172.579 174.900 0.029 0.000 1.350 126 G CA -1.022 44.112 45.100 0.057 0.000 1.039 126 G HN -0.138 nan 8.290 nan 0.000 0.513 127 P HA 0.271 nan 4.420 nan 0.000 0.276 127 P C -2.180 175.131 177.300 0.018 0.000 1.252 127 P CA -1.326 61.786 63.100 0.020 0.000 0.802 127 P CB 1.345 33.059 31.700 0.022 0.000 1.035 128 P HA -0.203 nan 4.420 nan 0.000 0.216 128 P C 1.805 179.129 177.300 0.040 0.000 1.150 128 P CA 1.981 65.096 63.100 0.025 0.000 0.843 128 P CB -0.385 31.328 31.700 0.022 0.000 0.787 129 S N -1.037 114.688 115.700 0.042 0.000 2.400 129 S HA -0.145 4.326 4.470 0.002 0.000 0.232 129 S C 2.297 176.933 174.600 0.060 0.000 1.025 129 S CA 1.510 59.743 58.200 0.055 0.000 0.993 129 S CB -1.958 61.272 63.200 0.050 0.000 0.808 129 S HN 0.249 nan 8.310 nan 0.000 0.478 130 G N 1.431 110.258 108.800 0.045 0.000 2.422 130 G HA2 -0.057 3.904 3.960 0.002 0.000 0.218 130 G HA3 -0.057 3.904 3.960 0.002 0.000 0.218 130 G C 1.716 176.660 174.900 0.072 0.000 1.140 130 G CA 0.288 45.415 45.100 0.044 0.000 0.775 130 G HN 0.527 nan 8.290 nan 0.000 0.545 131 R N -0.224 120.314 120.500 0.063 0.000 2.100 131 R HA 0.138 4.480 4.340 0.002 0.000 0.220 131 R C 2.753 179.151 176.300 0.163 0.000 1.091 131 R CA 0.335 56.493 56.100 0.097 0.000 0.986 131 R CB -0.172 30.148 30.300 0.034 0.000 0.888 131 R HN 0.221 nan 8.270 nan 0.000 0.444 132 R N 0.468 121.039 120.500 0.119 0.000 2.105 132 R HA -0.098 4.243 4.340 0.002 0.000 0.239 132 R C 2.261 178.645 176.300 0.140 0.000 1.135 132 R CA 1.502 57.679 56.100 0.128 0.000 0.967 132 R CB -0.339 30.027 30.300 0.110 0.000 0.861 132 R HN 0.183 nan 8.270 nan 0.000 0.442 133 A N 0.558 123.457 122.820 0.131 0.000 1.898 133 A HA -0.214 4.107 4.320 0.002 0.000 0.216 133 A C 1.986 179.654 177.584 0.142 0.000 1.181 133 A CA 1.151 53.263 52.037 0.125 0.000 0.620 133 A CB -0.715 18.345 19.000 0.101 0.000 0.819 133 A HN 0.483 nan 8.150 nan 0.000 0.442 134 Y N -0.008 120.316 120.300 0.040 0.000 2.128 134 Y HA -0.209 4.343 4.550 0.002 0.000 0.284 134 Y C 1.970 177.900 175.900 0.051 0.000 1.154 134 Y CA 2.103 60.223 58.100 0.033 0.000 1.149 134 Y CB -0.383 38.081 38.460 0.007 0.000 0.976 134 Y HN 0.226 nan 8.280 nan 0.000 0.505 135 L N 0.570 121.783 121.223 -0.016 0.000 2.072 135 L HA -0.127 4.214 4.340 0.002 0.000 0.205 135 L C 1.880 178.705 176.870 -0.075 0.000 1.079 135 L CA 2.023 56.790 54.840 -0.123 0.000 0.752 135 L CB -0.929 41.169 42.059 0.066 0.000 0.906 135 L HN 0.194 nan 8.230 nan 0.000 0.436 136 D N -1.312 119.130 120.400 0.071 0.000 2.144 136 D HA -0.182 4.459 4.640 0.002 0.000 0.199 136 D C 2.356 178.730 176.300 0.124 0.000 0.984 136 D CA 1.452 55.573 54.000 0.201 0.000 0.834 136 D CB -0.093 40.839 40.800 0.220 0.000 0.955 136 D HN 0.395 nan 8.370 nan 0.000 0.465 137 S N 0.042 115.778 115.700 0.060 0.000 2.355 137 S HA -0.133 4.339 4.470 0.002 0.000 0.222 137 S C 1.908 176.523 174.600 0.024 0.000 1.031 137 S CA 0.668 58.914 58.200 0.076 0.000 0.993 137 S CB -0.246 63.019 63.200 0.110 0.000 0.859 137 S HN 0.172 nan 8.310 nan 0.000 0.453 138 L N 1.627 122.794 121.223 -0.093 0.000 2.027 138 L HA 0.147 4.489 4.340 0.002 0.000 0.206 138 L C 2.150 178.973 176.870 -0.078 0.000 1.074 138 L CA 1.762 56.532 54.840 -0.115 0.000 0.745 138 L CB -0.809 41.076 42.059 -0.290 0.000 0.898 138 L HN 0.414 nan 8.230 nan 0.000 0.433 139 L N -0.951 120.170 121.223 -0.170 0.000 2.141 139 L HA -0.139 4.202 4.340 0.002 0.000 0.209 139 L C 2.412 179.156 176.870 -0.209 0.000 1.094 139 L CA 1.131 55.803 54.840 -0.280 0.000 0.763 139 L CB -0.658 40.886 42.059 -0.857 0.000 0.908 139 L HN 0.242 nan 8.230 nan 0.000 0.437 140 S N -0.439 115.254 115.700 -0.012 0.000 2.402 140 S HA -0.104 4.367 4.470 0.002 0.000 0.229 140 S C 2.053 176.694 174.600 0.068 0.000 1.021 140 S CA 0.958 59.222 58.200 0.107 0.000 0.974 140 S CB -0.134 63.155 63.200 0.148 0.000 0.800 140 S HN 0.367 nan 8.310 nan 0.000 0.484 141 R N 0.548 121.089 120.500 0.069 0.000 2.115 141 R HA 0.136 4.477 4.340 0.002 0.000 0.226 141 R C 2.019 178.453 176.300 0.223 0.000 1.100 141 R CA 0.763 56.923 56.100 0.101 0.000 0.980 141 R CB -0.303 30.051 30.300 0.090 0.000 0.875 141 R HN 0.344 nan 8.270 nan 0.000 0.445 142 L N -0.534 120.803 121.223 0.190 0.000 2.156 142 L HA -0.016 4.326 4.340 0.002 0.000 0.208 142 L C 0.861 177.866 176.870 0.225 0.000 1.095 142 L CA 0.613 55.581 54.840 0.213 0.000 0.770 142 L CB 0.115 42.263 42.059 0.149 0.000 0.914 142 L HN -0.008 nan 8.230 nan 0.000 0.439 143 S N -1.588 114.180 115.700 0.114 0.000 2.720 143 S HA 0.542 5.013 4.470 0.002 0.000 0.278 143 S C 0.520 175.113 174.600 -0.011 0.000 1.172 143 S CA -0.262 57.952 58.200 0.022 0.000 1.019 143 S CB 1.722 64.790 63.200 -0.219 0.000 1.049 143 S HN 0.153 nan 8.310 nan 0.000 0.483 144 A N 5.029 127.864 122.820 0.025 0.000 1.908 144 A HA -0.092 4.229 4.320 0.002 0.000 0.218 144 A C 2.069 179.640 177.584 -0.021 0.000 1.181 144 A CA 1.763 53.805 52.037 0.009 0.000 0.627 144 A CB -0.629 18.381 19.000 0.015 0.000 0.818 144 A HN 0.886 nan 8.150 nan 0.000 0.445 145 R N -2.016 118.460 120.500 -0.040 0.000 2.091 145 R HA -0.222 4.119 4.340 0.002 0.000 0.238 145 R C 2.082 178.315 176.300 -0.112 0.000 1.136 145 R CA 2.092 58.153 56.100 -0.064 0.000 0.959 145 R CB -0.522 29.745 30.300 -0.055 0.000 0.856 145 R HN 0.648 nan 8.270 nan 0.000 0.437 146 Y N 0.217 120.311 120.300 -0.343 0.000 2.181 146 Y HA -0.117 4.434 4.550 0.002 0.000 0.288 146 Y C 2.118 177.893 175.900 -0.209 0.000 1.146 146 Y CA 1.937 59.794 58.100 -0.405 0.000 1.164 146 Y CB -0.641 37.366 38.460 -0.754 0.000 0.982 146 Y HN 0.181 nan 8.280 nan 0.000 0.515 147 G N -0.062 108.747 108.800 0.015 0.000 2.418 147 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 147 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 147 G C 1.592 176.446 174.900 -0.077 0.000 1.158 147 G CA 0.980 46.080 45.100 -0.000 0.000 0.771 147 G HN 0.437 nan 8.290 nan 0.000 0.545 148 E N 0.761 120.916 120.200 -0.076 0.000 2.047 148 E HA -0.160 4.192 4.350 0.002 0.000 0.191 148 E C 2.482 179.024 176.600 -0.098 0.000 0.987 148 E CA 1.331 57.689 56.400 -0.070 0.000 0.799 148 E CB -0.369 29.301 29.700 -0.051 0.000 0.752 148 E HN 0.579 nan 8.360 nan 0.000 0.449 149 Q N 0.253 119.965 119.800 -0.147 0.000 2.061 149 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 149 Q C 2.398 178.298 176.000 -0.166 0.000 0.984 149 Q CA 1.731 57.439 55.803 -0.159 0.000 0.846 149 Q CB -0.269 28.337 28.738 -0.221 0.000 0.902 149 Q HN 0.212 nan 8.270 nan 0.000 0.421 150 L N 0.323 121.361 121.223 -0.307 0.000 2.042 150 L HA -0.188 4.153 4.340 0.002 0.000 0.210 150 L C 2.130 178.970 176.870 -0.050 0.000 1.076 150 L CA 1.836 56.533 54.840 -0.239 0.000 0.749 150 L CB -0.565 41.283 42.059 -0.351 0.000 0.893 150 L HN 0.032 nan 8.230 nan 0.000 0.432 151 S N -0.600 115.062 115.700 -0.063 0.000 2.356 151 S HA -0.216 4.255 4.470 0.002 0.000 0.223 151 S C 2.094 176.670 174.600 -0.040 0.000 1.032 151 S CA 1.535 59.713 58.200 -0.036 0.000 1.005 151 S CB -0.394 62.784 63.200 -0.036 0.000 0.867 151 S HN 0.464 nan 8.310 nan 0.000 0.449 152 R N -0.366 120.110 120.500 -0.041 0.000 2.075 152 R HA -0.132 4.209 4.340 0.002 0.000 0.232 152 R C 2.233 178.496 176.300 -0.061 0.000 1.126 152 R CA 1.362 57.429 56.100 -0.055 0.000 0.963 152 R CB -0.440 29.835 30.300 -0.042 0.000 0.858 152 R HN 0.514 nan 8.270 nan 0.000 0.435 153 Y N 1.545 121.770 120.300 -0.125 0.000 2.128 153 Y HA -0.218 4.333 4.550 0.002 0.000 0.284 153 Y C 1.821 177.635 175.900 -0.143 0.000 1.154 153 Y CA 2.141 60.171 58.100 -0.117 0.000 1.149 153 Y CB -0.044 38.356 38.460 -0.100 0.000 0.976 153 Y HN 0.177 nan 8.280 nan 0.000 0.505 154 E N -0.216 119.959 120.200 -0.041 0.000 2.051 154 E HA -0.233 4.118 4.350 0.002 0.000 0.192 154 E C 2.296 178.752 176.600 -0.240 0.000 0.991 154 E CA 1.372 57.697 56.400 -0.125 0.000 0.799 154 E CB -0.166 29.521 29.700 -0.023 0.000 0.748 154 E HN 0.486 nan 8.360 nan 0.000 0.449 155 R N -0.008 120.367 120.500 -0.209 0.000 2.115 155 R HA -0.060 4.281 4.340 0.002 0.000 0.230 155 R C 2.330 178.405 176.300 -0.375 0.000 1.111 155 R CA 1.487 57.439 56.100 -0.247 0.000 0.976 155 R CB -0.141 30.042 30.300 -0.195 0.000 0.870 155 R HN 0.122 nan 8.270 nan 0.000 0.445 156 T N 0.364 114.663 114.554 -0.425 0.000 2.812 156 T HA -0.051 4.300 4.350 0.002 0.000 0.264 156 T C 1.973 176.338 174.700 -0.558 0.000 1.042 156 T CA 0.974 62.737 62.100 -0.560 0.000 1.140 156 T CB -0.075 68.542 68.868 -0.418 0.000 0.870 156 T HN -0.028 nan 8.240 nan 0.000 0.445 157 V N 1.619 121.185 119.914 -0.581 0.000 2.392 157 V HA -0.187 3.934 4.120 0.002 0.000 0.249 157 V C 2.738 178.600 176.094 -0.386 0.000 1.059 157 V CA 1.950 63.931 62.300 -0.532 0.000 1.051 157 V CB -0.844 30.517 31.823 -0.770 0.000 0.658 157 V HN 0.506 nan 8.190 nan 0.000 0.455 158 S N -1.041 114.441 115.700 -0.362 0.000 2.370 158 S HA -0.261 4.211 4.470 0.002 0.000 0.226 158 S C 2.069 176.497 174.600 -0.288 0.000 1.033 158 S CA 1.604 59.642 58.200 -0.271 0.000 1.011 158 S CB -0.208 62.856 63.200 -0.227 0.000 0.852 158 S HN 0.606 nan 8.310 nan 0.000 0.457 159 Q N 0.715 120.247 119.800 -0.447 0.000 2.079 159 Q HA -0.059 4.282 4.340 0.002 0.000 0.200 159 Q C 2.388 178.201 176.000 -0.312 0.000 0.974 159 Q CA 1.205 56.677 55.803 -0.553 0.000 0.840 159 Q CB -0.523 27.442 28.738 -1.287 0.000 0.898 159 Q HN 0.594 nan 8.270 nan 0.000 0.430 160 R N 0.653 121.002 120.500 -0.252 0.000 2.083 160 R HA -0.129 4.212 4.340 0.002 0.000 0.237 160 R C 1.764 178.043 176.300 -0.035 0.000 1.137 160 R CA 1.421 57.534 56.100 0.021 0.000 0.951 160 R CB 0.040 30.353 30.300 0.022 0.000 0.851 160 R HN 0.215 nan 8.270 nan 0.000 0.434 161 N N 0.382 119.028 118.700 -0.091 0.000 2.166 161 N HA -0.130 4.611 4.740 0.002 0.000 0.186 161 N C 1.506 176.985 175.510 -0.053 0.000 1.019 161 N CA 1.454 54.465 53.050 -0.065 0.000 0.856 161 N CB -0.324 38.119 38.487 -0.074 0.000 0.993 161 N HN 0.319 nan 8.380 nan 0.000 0.426 162 A N 0.834 123.614 122.820 -0.068 0.000 1.930 162 A HA 0.079 4.400 4.320 0.002 0.000 0.217 162 A C 2.347 179.914 177.584 -0.029 0.000 1.175 162 A CA 1.712 53.720 52.037 -0.048 0.000 0.627 162 A CB -0.740 18.224 19.000 -0.060 0.000 0.815 162 A HN 0.295 nan 8.150 nan 0.000 0.443 163 A N -0.139 122.671 122.820 -0.017 0.000 1.902 163 A HA -0.067 4.254 4.320 0.002 0.000 0.217 163 A C 2.179 179.722 177.584 -0.069 0.000 1.181 163 A CA 1.537 53.547 52.037 -0.045 0.000 0.623 163 A CB -0.613 18.369 19.000 -0.030 0.000 0.818 163 A HN 0.470 nan 8.150 nan 0.000 0.443 164 L N -1.182 120.008 121.223 -0.054 0.000 2.017 164 L HA -0.189 4.152 4.340 0.002 0.000 0.208 164 L C 2.899 179.757 176.870 -0.019 0.000 1.073 164 L CA 1.636 56.451 54.840 -0.042 0.000 0.745 164 L CB -0.418 41.621 42.059 -0.034 0.000 0.894 164 L HN 0.336 nan 8.230 nan 0.000 0.432 165 R N -0.465 120.025 120.500 -0.016 0.000 2.148 165 R HA -0.043 4.298 4.340 0.002 0.000 0.223 165 R C 2.030 178.331 176.300 0.002 0.000 1.088 165 R CA 1.003 57.100 56.100 -0.005 0.000 0.985 165 R CB -0.415 29.880 30.300 -0.008 0.000 0.880 165 R HN 0.388 nan 8.270 nan 0.000 0.451 166 G N -0.436 108.364 108.800 0.000 0.000 2.985 166 G HA2 0.126 4.087 3.960 0.002 0.000 0.209 166 G HA3 0.126 4.087 3.960 0.002 0.000 0.209 166 G C 0.767 175.687 174.900 0.033 0.000 1.165 166 G CA 0.348 45.457 45.100 0.015 0.000 0.776 166 G HN 0.428 nan 8.290 nan 0.000 0.541 167 G N 0.465 109.282 108.800 0.029 0.000 2.198 167 G HA2 -0.218 3.743 3.960 0.002 0.000 0.257 167 G HA3 -0.218 3.743 3.960 0.002 0.000 0.257 167 G C 0.325 175.285 174.900 0.100 0.000 1.042 167 G CA 0.194 45.329 45.100 0.058 0.000 0.791 167 G HN 0.449 nan 8.290 nan 0.000 0.502 168 E N -0.084 120.128 120.200 0.021 0.000 2.598 168 E HA 0.252 4.603 4.350 0.002 0.000 0.233 168 E C 1.165 177.565 176.600 -0.334 0.000 1.173 168 E CA -0.146 56.195 56.400 -0.098 0.000 1.473 168 E CB 0.250 29.824 29.700 -0.210 0.000 1.398 168 E HN 0.655 nan 8.360 nan 0.000 0.431 169 E N 0.545 120.698 120.200 -0.078 0.000 2.204 169 E HA -0.154 4.197 4.350 0.002 0.000 0.195 169 E C 1.754 178.307 176.600 -0.077 0.000 0.990 169 E CA 0.979 57.325 56.400 -0.090 0.000 0.821 169 E CB -0.291 29.415 29.700 0.010 0.000 0.750 169 E HN 0.542 nan 8.360 nan 0.000 0.477 170 W N 0.365 121.662 121.300 -0.005 0.000 2.341 170 W HA -0.057 4.604 4.660 0.001 0.000 0.283 170 W C 1.278 177.788 176.519 -0.015 0.000 1.215 170 W CA 1.094 58.442 57.345 0.006 0.000 1.211 170 W CB -0.620 28.841 29.460 0.001 0.000 1.131 170 W HN 0.085 nan 8.180 nan 0.000 0.552 171 A N 1.277 123.541 122.820 -0.926 0.000 2.390 171 A HA 0.187 4.508 4.320 0.002 0.000 0.232 171 A C 1.973 179.207 177.584 -0.583 0.000 1.233 171 A CA 0.340 51.794 52.037 -0.971 0.000 0.907 171 A CB -0.764 17.301 19.000 -1.558 0.000 0.967 171 A HN 0.381 nan 8.150 nan 0.000 0.512 172 M N -1.916 117.418 119.600 -0.442 0.000 2.476 172 M HA -0.001 4.480 4.480 0.002 0.000 0.262 172 M C 0.960 177.039 176.300 -0.368 0.000 1.079 172 M CA 1.539 56.612 55.300 -0.378 0.000 1.104 172 M CB -0.596 31.742 32.600 -0.437 0.000 1.409 172 M HN 0.325 nan 8.290 nan 0.000 0.467 173 H N 0.164 119.142 119.070 -0.153 0.000 2.586 173 H HA 0.257 4.814 4.556 0.002 0.000 0.273 173 H C 2.117 177.334 175.328 -0.185 0.000 0.997 173 H CA 0.215 56.206 56.048 -0.094 0.000 1.177 173 H CB 0.292 30.019 29.762 -0.058 0.000 1.471 173 H HN 0.291 nan 8.280 nan 0.000 0.538 174 V N 0.089 119.785 119.914 -0.364 0.000 2.568 174 V HA -0.222 3.899 4.120 0.002 0.000 0.253 174 V C 1.425 177.198 176.094 -0.535 0.000 1.072 174 V CA 1.399 63.330 62.300 -0.614 0.000 1.084 174 V CB -0.262 30.884 31.823 -1.128 0.000 0.676 174 V HN 0.615 nan 8.190 nan 0.000 0.469 175 W N -1.051 120.235 121.300 -0.024 0.000 3.123 175 W HA 0.270 4.931 4.660 0.001 0.000 0.383 175 W C 1.254 177.770 176.519 -0.005 0.000 1.102 175 W CA -0.471 56.856 57.345 -0.030 0.000 1.865 175 W CB -0.307 29.113 29.460 -0.067 0.000 1.111 175 W HN 0.372 nan 8.180 nan 0.000 0.621 176 D N 1.087 121.593 120.400 0.176 0.000 2.219 176 D HA -0.165 4.476 4.640 0.002 0.000 0.205 176 D C 1.912 178.280 176.300 0.114 0.000 0.970 176 D CA 1.751 55.852 54.000 0.168 0.000 0.851 176 D CB -0.266 40.647 40.800 0.188 0.000 0.943 176 D HN 0.212 nan 8.370 nan 0.000 0.488 177 D N 0.482 120.930 120.400 0.079 0.000 2.097 177 D HA -0.130 4.511 4.640 0.002 0.000 0.195 177 D C 2.094 178.419 176.300 0.042 0.000 0.989 177 D CA 0.644 54.671 54.000 0.045 0.000 0.827 177 D CB -0.750 40.068 40.800 0.031 0.000 0.966 177 D HN 0.120 nan 8.370 nan 0.000 0.456 178 V N 1.057 121.018 119.914 0.079 0.000 2.295 178 V HA -0.213 3.909 4.120 0.002 0.000 0.246 178 V C 2.889 179.022 176.094 0.065 0.000 1.049 178 V CA 1.289 63.633 62.300 0.073 0.000 1.024 178 V CB -0.609 31.281 31.823 0.111 0.000 0.648 178 V HN 0.193 nan 8.190 nan 0.000 0.447 179 L N -0.841 120.437 121.223 0.093 0.000 2.046 179 L HA -0.202 4.139 4.340 0.002 0.000 0.208 179 L C 2.495 179.380 176.870 0.025 0.000 1.077 179 L CA 1.279 56.203 54.840 0.140 0.000 0.747 179 L CB -0.698 41.460 42.059 0.165 0.000 0.896 179 L HN 0.345 nan 8.230 nan 0.000 0.432 180 L N 0.526 121.687 121.223 -0.105 0.000 1.990 180 L HA -0.291 4.050 4.340 0.002 0.000 0.213 180 L C 2.619 179.264 176.870 -0.376 0.000 1.072 180 L CA 2.062 56.649 54.840 -0.421 0.000 0.755 180 L CB -0.623 41.332 42.059 -0.173 0.000 0.889 180 L HN 0.165 nan 8.230 nan 0.000 0.432 181 K N -0.875 119.435 120.400 -0.151 0.000 2.002 181 K HA -0.163 4.158 4.320 0.002 0.000 0.209 181 K C 2.133 178.683 176.600 -0.084 0.000 1.048 181 K CA 1.961 58.190 56.287 -0.097 0.000 0.930 181 K CB -0.280 32.198 32.500 -0.037 0.000 0.714 181 K HN 0.420 nan 8.250 nan 0.000 0.438 182 L N 0.017 121.225 121.223 -0.025 0.000 2.056 182 L HA -0.064 4.277 4.340 0.002 0.000 0.207 182 L C 2.638 179.466 176.870 -0.069 0.000 1.078 182 L CA 1.303 56.144 54.840 0.002 0.000 0.749 182 L CB -0.778 41.357 42.059 0.126 0.000 0.901 182 L HN 0.465 nan 8.230 nan 0.000 0.433 183 G N -0.618 108.162 108.800 -0.034 0.000 2.440 183 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 183 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 183 G C 1.583 176.463 174.900 -0.034 0.000 1.154 183 G CA 1.381 46.434 45.100 -0.078 0.000 0.767 183 G HN 0.275 nan 8.290 nan 0.000 0.552 184 T N 0.866 115.306 114.554 -0.191 0.000 2.708 184 T HA -0.061 4.290 4.350 0.002 0.000 0.266 184 T C 2.285 176.995 174.700 0.017 0.000 1.037 184 T CA 1.381 63.452 62.100 -0.050 0.000 1.146 184 T CB -0.131 68.669 68.868 -0.114 0.000 0.865 184 T HN 0.186 nan 8.240 nan 0.000 0.435 185 E N 0.900 121.094 120.200 -0.011 0.000 2.077 185 E HA -0.038 4.313 4.350 0.002 0.000 0.193 185 E C 2.246 178.906 176.600 0.101 0.000 0.989 185 E CA 0.809 57.235 56.400 0.043 0.000 0.800 185 E CB -0.440 29.265 29.700 0.008 0.000 0.746 185 E HN 0.527 nan 8.360 nan 0.000 0.452 186 I N 0.519 121.094 120.570 0.008 0.000 2.226 186 I HA -0.270 3.901 4.170 0.002 0.000 0.245 186 I C 2.580 178.820 176.117 0.205 0.000 1.100 186 I CA 0.991 62.328 61.300 0.062 0.000 1.374 186 I CB -0.249 37.609 38.000 -0.236 0.000 1.057 186 I HN 0.084 nan 8.210 nan 0.000 0.413 187 M N -0.024 119.649 119.600 0.122 0.000 2.159 187 M HA -0.200 4.281 4.480 0.002 0.000 0.263 187 M C 2.320 178.702 176.300 0.136 0.000 1.063 187 M CA 1.821 57.200 55.300 0.132 0.000 1.110 187 M CB -0.281 32.403 32.600 0.139 0.000 1.374 187 M HN 0.249 nan 8.290 nan 0.000 0.411 188 L N -1.494 119.814 121.223 0.142 0.000 2.072 188 L HA -0.164 4.177 4.340 0.002 0.000 0.205 188 L C 2.398 179.344 176.870 0.127 0.000 1.079 188 L CA 1.012 55.919 54.840 0.112 0.000 0.752 188 L CB -0.619 41.499 42.059 0.098 0.000 0.906 188 L HN 0.152 nan 8.230 nan 0.000 0.436 189 F N 0.961 120.957 119.950 0.077 0.000 2.126 189 F HA -0.239 4.289 4.527 0.002 0.000 0.299 189 F C 2.721 178.509 175.800 -0.019 0.000 1.096 189 F CA 1.570 59.598 58.000 0.047 0.000 1.255 189 F CB -0.115 38.974 39.000 0.148 0.000 0.997 189 F HN -0.106 nan 8.300 nan 0.000 0.479 190 R N -0.394 120.210 120.500 0.174 0.000 2.075 190 R HA -0.117 4.224 4.340 0.002 0.000 0.232 190 R C 2.326 178.615 176.300 -0.017 0.000 1.126 190 R CA 1.523 57.660 56.100 0.062 0.000 0.963 190 R CB -0.340 30.030 30.300 0.118 0.000 0.858 190 R HN 0.252 nan 8.270 nan 0.000 0.435 191 R N 0.206 120.705 120.500 -0.001 0.000 2.081 191 R HA -0.081 4.260 4.340 0.002 0.000 0.235 191 R C 2.370 178.624 176.300 -0.077 0.000 1.131 191 R CA 1.290 57.375 56.100 -0.024 0.000 0.960 191 R CB -0.189 30.110 30.300 -0.002 0.000 0.856 191 R HN 0.207 nan 8.270 nan 0.000 0.436 192 R N 0.238 120.657 120.500 -0.135 0.000 2.083 192 R HA -0.099 4.242 4.340 0.002 0.000 0.237 192 R C 2.328 178.491 176.300 -0.228 0.000 1.137 192 R CA 1.565 57.543 56.100 -0.204 0.000 0.951 192 R CB -0.406 29.702 30.300 -0.320 0.000 0.851 192 R HN 0.210 nan 8.270 nan 0.000 0.434 193 A N 1.169 123.818 122.820 -0.285 0.000 1.969 193 A HA -0.121 4.200 4.320 0.002 0.000 0.218 193 A C 2.093 179.602 177.584 -0.124 0.000 1.169 193 A CA 0.794 52.690 52.037 -0.235 0.000 0.635 193 A CB -0.375 18.470 19.000 -0.259 0.000 0.810 193 A HN 0.229 nan 8.150 nan 0.000 0.445 194 L N 0.112 121.282 121.223 -0.088 0.000 2.042 194 L HA -0.159 4.182 4.340 0.002 0.000 0.210 194 L C 2.444 179.289 176.870 -0.042 0.000 1.076 194 L CA 2.809 57.624 54.840 -0.041 0.000 0.749 194 L CB -1.037 41.008 42.059 -0.024 0.000 0.893 194 L HN 0.395 nan 8.230 nan 0.000 0.432 195 T N -0.599 113.921 114.554 -0.057 0.000 2.665 195 T HA -0.196 4.155 4.350 0.002 0.000 0.268 195 T C 2.066 176.739 174.700 -0.046 0.000 1.035 195 T CA 1.481 63.551 62.100 -0.049 0.000 1.151 195 T CB -0.242 68.592 68.868 -0.057 0.000 0.862 195 T HN 0.204 nan 8.240 nan 0.000 0.438 196 R N 0.353 120.818 120.500 -0.059 0.000 2.075 196 R HA 0.178 4.520 4.340 0.002 0.000 0.226 196 R C 2.330 178.613 176.300 -0.028 0.000 1.114 196 R CA 0.560 56.630 56.100 -0.049 0.000 0.972 196 R CB -1.160 29.099 30.300 -0.068 0.000 0.869 196 R HN 0.273 nan 8.270 nan 0.000 0.437 197 L N 1.505 122.713 121.223 -0.024 0.000 2.042 197 L HA -0.198 4.144 4.340 0.002 0.000 0.210 197 L C 1.899 178.779 176.870 0.016 0.000 1.076 197 L CA 1.955 56.802 54.840 0.012 0.000 0.749 197 L CB -1.043 41.035 42.059 0.033 0.000 0.893 197 L HN 0.177 nan 8.230 nan 0.000 0.432 198 D N -0.738 119.662 120.400 0.001 0.000 2.104 198 D HA -0.228 4.414 4.640 0.002 0.000 0.194 198 D C 2.010 178.305 176.300 -0.008 0.000 0.994 198 D CA 1.650 55.647 54.000 -0.005 0.000 0.830 198 D CB 0.092 40.884 40.800 -0.013 0.000 0.959 198 D HN 0.443 nan 8.370 nan 0.000 0.452 199 E N -0.547 119.647 120.200 -0.011 0.000 2.077 199 E HA -0.116 4.235 4.350 0.002 0.000 0.193 199 E C 2.374 178.973 176.600 -0.002 0.000 0.989 199 E CA 0.713 57.106 56.400 -0.010 0.000 0.800 199 E CB -0.071 29.620 29.700 -0.015 0.000 0.746 199 E HN 0.364 nan 8.360 nan 0.000 0.452 200 L N 0.402 121.628 121.223 0.005 0.000 2.056 200 L HA -0.140 4.201 4.340 0.002 0.000 0.207 200 L C 2.543 179.428 176.870 0.025 0.000 1.078 200 L CA 1.000 55.850 54.840 0.018 0.000 0.749 200 L CB -0.396 41.677 42.059 0.024 0.000 0.901 200 L HN 0.142 nan 8.230 nan 0.000 0.433 201 A N 0.017 122.850 122.820 0.021 0.000 1.930 201 A HA -0.220 4.101 4.320 0.002 0.000 0.217 201 A C 2.418 179.999 177.584 -0.005 0.000 1.175 201 A CA 1.560 53.603 52.037 0.010 0.000 0.627 201 A CB -0.539 18.462 19.000 0.002 0.000 0.815 201 A HN 0.332 nan 8.150 nan 0.000 0.443 202 R N -0.262 120.232 120.500 -0.009 0.000 2.083 202 R HA -0.227 4.114 4.340 0.002 0.000 0.237 202 R C 2.134 178.430 176.300 -0.008 0.000 1.137 202 R CA 2.045 58.135 56.100 -0.016 0.000 0.951 202 R CB -0.231 30.058 30.300 -0.018 0.000 0.851 202 R HN 0.518 nan 8.270 nan 0.000 0.434 203 E N 0.198 120.401 120.200 0.004 0.000 2.072 203 E HA -0.088 4.263 4.350 0.002 0.000 0.191 203 E C 1.665 178.283 176.600 0.030 0.000 0.985 203 E CA 1.630 58.039 56.400 0.016 0.000 0.801 203 E CB -0.207 29.505 29.700 0.021 0.000 0.750 203 E HN 0.437 nan 8.360 nan 0.000 0.452 204 A N 0.448 123.290 122.820 0.036 0.000 1.930 204 A HA -0.194 4.128 4.320 0.002 0.000 0.217 204 A C 2.148 179.727 177.584 -0.009 0.000 1.175 204 A CA 1.739 53.807 52.037 0.051 0.000 0.627 204 A CB -0.937 18.104 19.000 0.067 0.000 0.815 204 A HN 0.416 nan 8.150 nan 0.000 0.443 205 N N 0.155 118.840 118.700 -0.025 0.000 2.142 205 N HA -0.065 4.676 4.740 0.002 0.000 0.186 205 N C 1.726 177.214 175.510 -0.037 0.000 1.023 205 N CA 1.829 54.850 53.050 -0.049 0.000 0.852 205 N CB -0.319 38.140 38.487 -0.046 0.000 0.998 205 N HN 0.336 nan 8.380 nan 0.000 0.424 206 A N 0.189 122.999 122.820 -0.017 0.000 1.877 206 A HA -0.131 4.191 4.320 0.002 0.000 0.216 206 A C 2.075 179.663 177.584 0.008 0.000 1.186 206 A CA 1.161 53.193 52.037 -0.009 0.000 0.620 206 A CB -0.581 18.417 19.000 -0.003 0.000 0.822 206 A HN 0.373 nan 8.150 nan 0.000 0.443 207 Q N -0.429 119.393 119.800 0.036 0.000 2.224 207 Q HA -0.013 4.329 4.340 0.002 0.000 0.203 207 Q C 1.792 177.852 176.000 0.100 0.000 0.970 207 Q CA 0.865 56.723 55.803 0.091 0.000 0.865 207 Q CB -0.337 28.491 28.738 0.151 0.000 0.922 207 Q HN 0.689 nan 8.270 nan 0.000 0.445 208 L N -0.511 120.708 121.223 -0.008 0.000 2.610 208 L HA 0.025 4.367 4.340 0.002 0.000 0.232 208 L C 1.138 177.990 176.870 -0.029 0.000 1.149 208 L CA 0.621 55.425 54.840 -0.060 0.000 0.872 208 L CB -0.147 41.772 42.059 -0.233 0.000 0.992 208 L HN 0.382 nan 8.230 nan 0.000 0.447 209 G N -1.082 107.693 108.800 -0.041 0.000 2.176 209 G HA2 -0.269 3.693 3.960 0.002 0.000 0.232 209 G HA3 -0.269 3.693 3.960 0.002 0.000 0.232 209 G C 0.407 175.266 174.900 -0.068 0.000 0.986 209 G CA 0.218 45.265 45.100 -0.090 0.000 0.643 209 G HN 0.287 nan 8.290 nan 0.000 0.522 210 S N -0.131 115.539 115.700 -0.051 0.000 2.549 210 S HA 0.488 4.959 4.470 0.002 0.000 0.279 210 S C 1.454 176.034 174.600 -0.034 0.000 1.321 210 S CA 0.024 58.200 58.200 -0.039 0.000 1.054 210 S CB 0.537 63.715 63.200 -0.038 0.000 0.899 210 S HN 0.400 nan 8.310 nan 0.000 0.497 211 R N 2.476 122.958 120.500 -0.029 0.000 2.427 211 R HA 0.192 4.533 4.340 0.002 0.000 0.262 211 R C -0.131 176.150 176.300 -0.032 0.000 0.943 211 R CA 0.093 56.177 56.100 -0.028 0.000 1.081 211 R CB 0.317 30.603 30.300 -0.023 0.000 1.166 211 R HN 0.488 nan 8.270 nan 0.000 0.534 212 K N 0.653 121.032 120.400 -0.035 0.000 2.156 212 K HA 0.263 4.584 4.320 0.002 0.000 0.254 212 K C -0.396 176.169 176.600 -0.058 0.000 0.950 212 K CA -0.415 55.841 56.287 -0.052 0.000 0.849 212 K CB 1.941 34.413 32.500 -0.046 0.000 1.100 212 K HN -0.225 nan 8.250 nan 0.000 0.434 213 T N 2.675 117.183 114.554 -0.076 0.000 2.761 213 T HA 0.139 4.491 4.350 0.002 0.000 0.296 213 T C -0.457 174.200 174.700 -0.071 0.000 0.934 213 T CA -0.438 61.621 62.100 -0.069 0.000 1.091 213 T CB 0.175 68.998 68.868 -0.074 0.000 0.896 213 T HN 0.215 nan 8.240 nan 0.000 0.515 214 L N 4.216 125.405 121.223 -0.057 0.000 2.292 214 L HA 0.710 5.051 4.340 0.002 0.000 0.284 214 L C -0.260 176.581 176.870 -0.050 0.000 1.065 214 L CA -0.262 54.544 54.840 -0.056 0.000 0.806 214 L CB 0.204 42.231 42.059 -0.053 0.000 1.175 214 L HN 0.710 nan 8.230 nan 0.000 0.431 215 A N 5.306 128.096 122.820 -0.050 0.000 2.393 215 A HA 0.777 5.099 4.320 0.002 0.000 0.306 215 A C -1.672 175.892 177.584 -0.034 0.000 1.050 215 A CA -0.555 51.458 52.037 -0.040 0.000 0.724 215 A CB 1.163 20.137 19.000 -0.043 0.000 1.248 215 A HN 0.557 nan 8.150 nan 0.000 0.424 216 L N 2.138 123.347 121.223 -0.023 0.000 2.296 216 L HA 0.740 5.081 4.340 0.002 0.000 0.286 216 L C 0.720 177.585 176.870 -0.008 0.000 1.023 216 L CA 0.259 55.090 54.840 -0.014 0.000 0.812 216 L CB 1.714 43.774 42.059 0.001 0.000 1.223 216 L HN 0.936 nan 8.230 nan 0.000 0.421 217 T N 0.456 115.007 114.554 -0.004 0.000 2.864 217 T HA 0.798 5.150 4.350 0.002 0.000 0.289 217 T C -0.583 174.121 174.700 0.008 0.000 1.082 217 T CA -0.900 61.200 62.100 -0.000 0.000 1.009 217 T CB 1.154 70.020 68.868 -0.004 0.000 1.234 217 T HN 0.255 nan 8.240 nan 0.000 0.526 218 L N 1.151 122.380 121.223 0.009 0.000 2.322 218 L HA 0.526 4.867 4.340 0.002 0.000 0.281 218 L C -0.060 176.816 176.870 0.010 0.000 1.014 218 L CA -0.791 54.059 54.840 0.016 0.000 0.815 218 L CB 2.059 44.130 42.059 0.021 0.000 1.247 218 L HN 0.790 nan 8.230 nan 0.000 0.421 219 T N 2.564 117.123 114.554 0.009 0.000 2.762 219 T HA 0.312 4.664 4.350 0.002 0.000 0.303 219 T C -0.333 174.364 174.700 -0.005 0.000 0.977 219 T CA -0.421 61.680 62.100 0.002 0.000 0.961 219 T CB 0.282 69.151 68.868 0.003 0.000 0.944 219 T HN 0.471 nan 8.240 nan 0.000 0.481 220 E N 1.319 121.512 120.200 -0.011 0.000 2.199 220 E HA 0.288 4.640 4.350 0.002 0.000 0.269 220 E C 0.736 177.309 176.600 -0.044 0.000 0.899 220 E CA -0.568 55.819 56.400 -0.023 0.000 0.772 220 E CB 1.468 31.162 29.700 -0.010 0.000 1.155 220 E HN 0.594 nan 8.360 nan 0.000 0.408 221 S N 1.333 116.988 115.700 -0.075 0.000 2.489 221 S HA -0.027 4.444 4.470 0.002 0.000 0.228 221 S C 0.907 175.438 174.600 -0.113 0.000 0.995 221 S CA 0.632 58.773 58.200 -0.099 0.000 0.934 221 S CB 0.258 63.375 63.200 -0.139 0.000 0.771 221 S HN 0.483 nan 8.310 nan 0.000 0.522 222 T N 0.180 114.661 114.554 -0.122 0.000 2.653 222 T HA 0.552 4.903 4.350 0.002 0.000 0.306 222 T C -1.732 172.935 174.700 -0.054 0.000 1.426 222 T CA -0.039 61.986 62.100 -0.126 0.000 1.008 222 T CB 1.155 69.850 68.868 -0.289 0.000 1.692 222 T HN 0.529 nan 8.240 nan 0.000 0.483 223 S N 0.304 116.001 115.700 -0.005 0.000 2.634 223 S HA 0.667 5.139 4.470 0.002 0.000 0.296 223 S C -2.378 172.305 174.600 0.139 0.000 1.104 223 S CA -1.271 56.963 58.200 0.056 0.000 0.920 223 S CB 1.632 64.857 63.200 0.042 0.000 1.111 223 S HN 0.468 nan 8.310 nan 0.000 0.493 224 P HA -0.082 nan 4.420 nan 0.000 0.216 224 P C 0.743 178.127 177.300 0.141 0.000 1.150 224 P CA 1.357 64.561 63.100 0.173 0.000 0.843 224 P CB 0.004 31.768 31.700 0.106 0.000 0.787 225 E N -1.310 118.948 120.200 0.097 0.000 2.152 225 E HA -0.084 4.267 4.350 0.002 0.000 0.192 225 E C 1.573 178.222 176.600 0.082 0.000 0.983 225 E CA 1.626 58.070 56.400 0.074 0.000 0.818 225 E CB -1.117 28.613 29.700 0.050 0.000 0.758 225 E HN 0.363 nan 8.360 nan 0.000 0.467 226 T N -3.120 111.489 114.554 0.092 0.000 3.129 226 T HA 0.136 4.487 4.350 0.002 0.000 0.267 226 T C 1.324 176.100 174.700 0.126 0.000 1.018 226 T CA -0.506 61.645 62.100 0.084 0.000 0.903 226 T CB -0.391 68.504 68.868 0.045 0.000 1.067 226 T HN 0.183 nan 8.240 nan 0.000 0.549 227 Y N 2.160 122.484 120.300 0.039 0.000 2.114 227 Y HA -0.011 4.541 4.550 0.003 0.000 0.284 227 Y C 2.751 178.685 175.900 0.057 0.000 1.143 227 Y CA 1.420 59.552 58.100 0.053 0.000 1.135 227 Y CB -0.387 38.108 38.460 0.059 0.000 0.980 227 Y HN 0.371 nan 8.280 nan 0.000 0.499 228 A N 0.232 123.236 122.820 0.307 0.000 1.877 228 A HA -0.194 4.127 4.320 0.002 0.000 0.216 228 A C 2.327 179.994 177.584 0.139 0.000 1.186 228 A CA 1.858 54.016 52.037 0.200 0.000 0.620 228 A CB -1.456 17.609 19.000 0.109 0.000 0.822 228 A HN 0.593 nan 8.150 nan 0.000 0.443 229 A N -0.121 122.761 122.820 0.104 0.000 1.902 229 A HA -0.175 4.147 4.320 0.002 0.000 0.217 229 A C 1.798 179.418 177.584 0.060 0.000 1.181 229 A CA 1.905 53.981 52.037 0.066 0.000 0.623 229 A CB -0.578 18.452 19.000 0.050 0.000 0.818 229 A HN 0.456 nan 8.150 nan 0.000 0.443 230 D N -0.489 119.947 120.400 0.060 0.000 2.117 230 D HA -0.109 4.533 4.640 0.002 0.000 0.198 230 D C 1.855 178.183 176.300 0.047 0.000 0.982 230 D CA 1.082 55.098 54.000 0.027 0.000 0.828 230 D CB -0.414 40.371 40.800 -0.025 0.000 0.967 230 D HN 0.303 nan 8.370 nan 0.000 0.464 231 L N 1.235 122.516 121.223 0.096 0.000 1.970 231 L HA -0.143 4.198 4.340 0.002 0.000 0.212 231 L C 2.344 179.301 176.870 0.145 0.000 1.071 231 L CA 1.801 56.728 54.840 0.146 0.000 0.751 231 L CB -0.583 41.639 42.059 0.271 0.000 0.889 231 L HN -0.131 nan 8.230 nan 0.000 0.432 232 R N -0.936 119.634 120.500 0.117 0.000 2.096 232 R HA -0.116 4.226 4.340 0.002 0.000 0.235 232 R C 2.059 178.396 176.300 0.061 0.000 1.127 232 R CA 1.377 57.515 56.100 0.065 0.000 0.968 232 R CB -0.710 29.586 30.300 -0.008 0.000 0.861 232 R HN 0.560 nan 8.270 nan 0.000 0.440 233 G N -0.262 108.569 108.800 0.053 0.000 2.534 233 G HA2 -0.167 3.795 3.960 0.002 0.000 0.217 233 G HA3 -0.167 3.795 3.960 0.002 0.000 0.217 233 G C 1.036 175.963 174.900 0.045 0.000 1.128 233 G CA 0.038 45.162 45.100 0.040 0.000 0.784 233 G HN 0.289 nan 8.290 nan 0.000 0.542 234 R N -0.364 120.170 120.500 0.057 0.000 2.515 234 R HA 0.302 4.644 4.340 0.002 0.000 0.294 234 R C 2.010 178.350 176.300 0.067 0.000 1.021 234 R CA -0.412 55.718 56.100 0.051 0.000 1.081 234 R CB 0.119 30.442 30.300 0.037 0.000 1.263 234 R HN 0.194 nan 8.270 nan 0.000 0.557 235 R N 1.211 121.767 120.500 0.093 0.000 2.096 235 R HA -0.194 4.148 4.340 0.002 0.000 0.240 235 R C 1.952 178.297 176.300 0.075 0.000 1.139 235 R CA 2.006 58.175 56.100 0.115 0.000 0.952 235 R CB -0.172 30.224 30.300 0.159 0.000 0.854 235 R HN 0.286 nan 8.270 nan 0.000 0.436 236 A N 0.539 123.395 122.820 0.060 0.000 1.933 236 A HA -0.225 4.096 4.320 0.002 0.000 0.218 236 A C 2.025 179.632 177.584 0.038 0.000 1.175 236 A CA 1.699 53.764 52.037 0.046 0.000 0.628 236 A CB -0.578 18.445 19.000 0.038 0.000 0.814 236 A HN 0.613 nan 8.150 nan 0.000 0.444 237 E N -0.092 120.129 120.200 0.035 0.000 2.072 237 E HA -0.216 4.135 4.350 0.002 0.000 0.191 237 E C 1.868 178.485 176.600 0.029 0.000 0.985 237 E CA 1.340 57.757 56.400 0.028 0.000 0.801 237 E CB -0.137 29.578 29.700 0.024 0.000 0.750 237 E HN 0.755 nan 8.360 nan 0.000 0.452 238 E N 0.403 120.624 120.200 0.035 0.000 2.106 238 E HA -0.150 4.201 4.350 0.002 0.000 0.192 238 E C 2.300 178.912 176.600 0.021 0.000 0.984 238 E CA 0.755 57.172 56.400 0.029 0.000 0.806 238 E CB -0.009 29.711 29.700 0.033 0.000 0.750 238 E HN 0.354 nan 8.360 nan 0.000 0.458 239 L N 0.615 121.853 121.223 0.026 0.000 2.083 239 L HA -0.160 4.181 4.340 0.002 0.000 0.209 239 L C 2.625 179.508 176.870 0.023 0.000 1.083 239 L CA 0.968 55.822 54.840 0.024 0.000 0.752 239 L CB -0.574 41.506 42.059 0.034 0.000 0.899 239 L HN 0.148 nan 8.230 nan 0.000 0.433 240 A N 0.355 123.189 122.820 0.024 0.000 1.902 240 A HA -0.183 4.138 4.320 0.002 0.000 0.217 240 A C 2.367 179.962 177.584 0.018 0.000 1.181 240 A CA 1.484 53.533 52.037 0.021 0.000 0.623 240 A CB -0.360 18.652 19.000 0.020 0.000 0.818 240 A HN 0.359 nan 8.150 nan 0.000 0.443 241 R N -1.938 118.573 120.500 0.018 0.000 2.210 241 R HA 0.219 4.560 4.340 0.002 0.000 0.203 241 R C 1.287 177.596 176.300 0.015 0.000 1.010 241 R CA 0.543 56.653 56.100 0.017 0.000 1.008 241 R CB -0.065 30.247 30.300 0.019 0.000 0.923 241 R HN 0.677 nan 8.270 nan 0.000 0.469 242 G N 1.126 109.934 108.800 0.013 0.000 2.176 242 G HA2 -0.266 3.696 3.960 0.002 0.000 0.252 242 G HA3 -0.266 3.696 3.960 0.002 0.000 0.252 242 G C -0.318 174.587 174.900 0.008 0.000 1.024 242 G CA 0.514 45.619 45.100 0.008 0.000 0.755 242 G HN 0.333 nan 8.290 nan 0.000 0.507 243 S N -1.442 114.268 115.700 0.017 0.000 2.550 243 S HA 0.684 5.155 4.470 0.002 0.000 0.270 243 S C -0.275 174.354 174.600 0.049 0.000 1.145 243 S CA -0.427 57.791 58.200 0.031 0.000 0.852 243 S CB 1.946 65.172 63.200 0.043 0.000 1.119 243 S HN 0.436 nan 8.310 nan 0.000 0.465 244 T N 2.085 116.689 114.554 0.082 0.000 2.794 244 T HA 0.322 4.673 4.350 0.002 0.000 0.296 244 T C 1.192 175.982 174.700 0.150 0.000 0.949 244 T CA -0.344 61.828 62.100 0.121 0.000 1.101 244 T CB 0.692 69.645 68.868 0.143 0.000 0.905 244 T HN 0.685 nan 8.240 nan 0.000 0.516 245 V N 0.947 120.909 119.914 0.079 0.000 3.427 245 V HA 0.382 4.504 4.120 0.002 0.000 0.305 245 V C 0.434 176.506 176.094 -0.037 0.000 1.412 245 V CA -0.201 62.106 62.300 0.012 0.000 1.086 245 V CB -0.151 31.674 31.823 0.005 0.000 0.964 245 V HN 0.724 nan 8.190 nan 0.000 0.439 246 T N 1.621 116.179 114.554 0.005 0.000 2.812 246 T HA 0.810 5.161 4.350 0.002 0.000 0.282 246 T C 0.063 174.762 174.700 -0.001 0.000 0.990 246 T CA 0.196 62.248 62.100 -0.079 0.000 0.960 246 T CB 1.151 69.957 68.868 -0.103 0.000 0.948 246 T HN 1.170 nan 8.240 nan 0.000 0.438 247 G N 4.122 112.848 108.800 -0.125 0.000 2.339 247 G HA2 0.144 4.105 3.960 0.002 0.000 0.381 247 G HA3 0.144 4.105 3.960 0.002 0.000 0.381 247 G C -2.607 172.322 174.900 0.048 0.000 1.400 247 G CA -0.879 44.290 45.100 0.114 0.000 1.002 247 G HN 0.342 nan 8.290 nan 0.000 0.633 248 P HA -0.137 nan 4.420 nan 0.000 0.223 248 P C 1.337 178.684 177.300 0.078 0.000 1.144 248 P CA 1.743 64.853 63.100 0.018 0.000 0.783 248 P CB -0.319 31.331 31.700 -0.082 0.000 0.771 249 H N -0.740 118.417 119.070 0.145 0.000 2.561 249 H HA 0.116 4.673 4.556 0.002 0.000 0.278 249 H C 1.158 176.546 175.328 0.100 0.000 1.014 249 H CA 0.490 56.634 56.048 0.160 0.000 1.211 249 H CB -0.307 29.608 29.762 0.255 0.000 1.365 249 H HN 0.028 nan 8.280 nan 0.000 0.594 250 R N 0.800 121.087 120.500 -0.355 0.000 2.362 250 R HA 0.153 4.494 4.340 0.002 0.000 0.227 250 R C -0.441 175.795 176.300 -0.106 0.000 0.905 250 R CA -0.143 55.797 56.100 -0.266 0.000 1.067 250 R CB 0.349 30.440 30.300 -0.349 0.000 1.078 250 R HN 0.351 nan 8.270 nan 0.000 0.516 251 D N 0.662 121.027 120.400 -0.058 0.000 2.432 251 D HA 0.261 4.903 4.640 0.002 0.000 0.258 251 D C -0.534 175.772 176.300 0.010 0.000 1.146 251 D CA -0.033 53.955 54.000 -0.020 0.000 1.015 251 D CB 0.960 41.758 40.800 -0.004 0.000 1.107 251 D HN -0.191 nan 8.370 nan 0.000 0.529 252 D N -0.599 119.811 120.400 0.016 0.000 2.602 252 D HA 0.325 4.966 4.640 0.002 0.000 0.236 252 D C -1.651 174.667 176.300 0.031 0.000 1.209 252 D CA -0.687 53.328 54.000 0.026 0.000 0.831 252 D CB 1.650 42.459 40.800 0.014 0.000 1.478 252 D HN 0.070 nan 8.370 nan 0.000 0.438 253 L N 2.985 124.231 121.223 0.038 0.000 2.255 253 L HA 0.468 4.809 4.340 0.002 0.000 0.289 253 L C -1.209 175.664 176.870 0.006 0.000 1.046 253 L CA -0.585 54.276 54.840 0.035 0.000 0.816 253 L CB 0.646 42.746 42.059 0.069 0.000 1.197 253 L HN 0.372 nan 8.230 nan 0.000 0.427 254 L N 6.360 127.584 121.223 0.003 0.000 2.290 254 L HA 0.452 4.794 4.340 0.002 0.000 0.284 254 L C -1.027 175.832 176.870 -0.019 0.000 1.078 254 L CA 0.188 55.025 54.840 -0.005 0.000 0.815 254 L CB 0.671 42.733 42.059 0.004 0.000 1.162 254 L HN 0.543 nan 8.230 nan 0.000 0.435 255 L N 5.505 126.708 121.223 -0.033 0.000 2.298 255 L HA 0.509 4.851 4.340 0.002 0.000 0.284 255 L C -0.257 176.596 176.870 -0.028 0.000 1.013 255 L CA -0.376 54.433 54.840 -0.052 0.000 0.824 255 L CB 1.436 43.436 42.059 -0.099 0.000 1.221 255 L HN 0.581 nan 8.230 nan 0.000 0.418 256 T N 4.178 118.715 114.554 -0.028 0.000 2.807 256 T HA 0.588 4.939 4.350 0.002 0.000 0.279 256 T C -0.790 173.883 174.700 -0.045 0.000 0.993 256 T CA -0.393 61.696 62.100 -0.019 0.000 0.970 256 T CB 2.071 70.921 68.868 -0.030 0.000 0.950 256 T HN 0.234 nan 8.240 nan 0.000 0.441 257 L N 2.787 123.989 121.223 -0.036 0.000 2.372 257 L HA 0.661 5.002 4.340 0.002 0.000 0.274 257 L C 0.698 177.489 176.870 -0.133 0.000 0.988 257 L CA 0.442 55.250 54.840 -0.053 0.000 0.833 257 L CB 0.893 42.949 42.059 -0.004 0.000 1.236 257 L HN 0.884 nan 8.230 nan 0.000 0.410 258 G N 3.393 112.079 108.800 -0.190 0.000 2.366 258 G HA2 -0.264 3.697 3.960 0.002 0.000 0.299 258 G HA3 -0.264 3.697 3.960 0.002 0.000 0.299 258 G C 0.442 174.926 174.900 -0.693 0.000 1.020 258 G CA 0.547 45.449 45.100 -0.330 0.000 1.026 258 G HN 0.960 nan 8.290 nan 0.000 0.512 259 D N -3.065 117.041 120.400 -0.490 0.000 2.946 259 D HA -0.193 4.448 4.640 0.002 0.000 0.202 259 D C 0.430 176.432 176.300 -0.496 0.000 1.068 259 D CA 2.033 55.726 54.000 -0.513 0.000 1.011 259 D CB -1.410 39.072 40.800 -0.529 0.000 1.105 259 D HN 0.600 nan 8.370 nan 0.000 0.425 260 F N 0.177 120.093 119.950 -0.057 0.000 2.507 260 F HA 0.473 5.002 4.527 0.002 0.000 0.327 260 F C -1.884 173.955 175.800 0.065 0.000 1.068 260 F CA -3.002 54.960 58.000 -0.064 0.000 0.965 260 F CB 0.208 39.081 39.000 -0.213 0.000 1.192 260 F HN -0.379 nan 8.300 nan 0.000 0.476 261 P HA 0.070 nan 4.420 nan 0.000 0.261 261 P C 0.251 177.713 177.300 0.270 0.000 1.203 261 P CA 0.264 63.515 63.100 0.251 0.000 0.767 261 P CB 0.606 32.454 31.700 0.246 0.000 0.785 262 A N 4.366 127.262 122.820 0.127 0.000 1.948 262 A HA -0.229 4.092 4.320 0.002 0.000 0.220 262 A C 2.237 179.843 177.584 0.037 0.000 1.177 262 A CA 2.328 54.405 52.037 0.067 0.000 0.636 262 A CB -1.559 17.400 19.000 -0.068 0.000 0.815 262 A HN 0.576 nan 8.150 nan 0.000 0.449 263 S N 0.061 115.763 115.700 0.003 0.000 2.387 263 S HA -0.210 4.261 4.470 0.002 0.000 0.230 263 S C 1.196 175.884 174.600 0.146 0.000 1.035 263 S CA 1.660 59.893 58.200 0.056 0.000 1.014 263 S CB -0.401 62.820 63.200 0.035 0.000 0.836 263 S HN 0.600 nan 8.310 nan 0.000 0.466 264 D N -0.692 119.709 120.400 0.001 0.000 2.388 264 D HA 0.178 4.819 4.640 0.002 0.000 0.208 264 D C 0.692 176.642 176.300 -0.583 0.000 1.035 264 D CA 0.605 54.406 54.000 -0.332 0.000 0.875 264 D CB 0.027 40.490 40.800 -0.561 0.000 0.984 264 D HN 0.567 nan 8.370 nan 0.000 0.508 265 Y N 0.561 120.936 120.300 0.125 0.000 2.432 265 Y HA 0.425 4.976 4.550 0.001 0.000 0.252 265 Y C 0.859 176.845 175.900 0.144 0.000 1.097 265 Y CA -0.598 57.560 58.100 0.097 0.000 1.250 265 Y CB 0.353 38.859 38.460 0.076 0.000 1.245 265 Y HN -0.204 nan 8.280 nan 0.000 0.522 266 A N 1.304 124.301 122.820 0.295 0.000 2.440 266 A HA 0.427 4.749 4.320 0.002 0.000 0.251 266 A C 0.789 178.540 177.584 0.279 0.000 1.089 266 A CA -0.042 52.151 52.037 0.259 0.000 0.779 266 A CB -0.064 19.040 19.000 0.173 0.000 1.022 266 A HN 0.332 nan 8.150 nan 0.000 0.492 267 S N 2.643 118.457 115.700 0.189 0.000 2.596 267 S HA 0.165 4.637 4.470 0.002 0.000 0.260 267 S C 1.179 175.898 174.600 0.198 0.000 1.336 267 S CA -0.395 57.886 58.200 0.135 0.000 0.993 267 S CB 0.443 63.693 63.200 0.084 0.000 0.923 267 S HN 0.663 nan 8.310 nan 0.000 0.567 268 R N 1.099 121.652 120.500 0.089 0.000 2.081 268 R HA -0.039 4.303 4.340 0.002 0.000 0.235 268 R C 2.523 178.905 176.300 0.137 0.000 1.131 268 R CA 1.671 57.831 56.100 0.101 0.000 0.960 268 R CB -1.848 28.445 30.300 -0.011 0.000 0.856 268 R HN 0.883 nan 8.270 nan 0.000 0.436 269 G N 1.195 110.044 108.800 0.082 0.000 2.421 269 G HA2 -0.264 3.697 3.960 0.002 0.000 0.216 269 G HA3 -0.264 3.697 3.960 0.002 0.000 0.216 269 G C 1.332 176.267 174.900 0.059 0.000 1.171 269 G CA 0.573 45.709 45.100 0.061 0.000 0.775 269 G HN 0.368 nan 8.290 nan 0.000 0.543 270 E N 0.081 120.325 120.200 0.072 0.000 2.085 270 E HA -0.079 4.273 4.350 0.002 0.000 0.194 270 E C 2.751 179.367 176.600 0.026 0.000 0.994 270 E CA 0.671 57.100 56.400 0.048 0.000 0.801 270 E CB -0.322 29.419 29.700 0.070 0.000 0.743 270 E HN 0.400 nan 8.360 nan 0.000 0.453 271 G N 1.103 109.958 108.800 0.092 0.000 2.418 271 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 271 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 271 G C 1.507 176.389 174.900 -0.030 0.000 1.158 271 G CA 0.509 45.593 45.100 -0.027 0.000 0.771 271 G HN 0.108 nan 8.290 nan 0.000 0.545 272 R N -0.298 120.231 120.500 0.048 0.000 2.081 272 R HA -0.054 4.287 4.340 0.002 0.000 0.235 272 R C 2.799 179.078 176.300 -0.034 0.000 1.131 272 R CA 1.671 57.779 56.100 0.012 0.000 0.960 272 R CB -0.706 29.613 30.300 0.032 0.000 0.856 272 R HN 0.272 nan 8.270 nan 0.000 0.436 273 T N 0.733 115.264 114.554 -0.039 0.000 2.777 273 T HA -0.080 4.272 4.350 0.002 0.000 0.266 273 T C 1.994 176.638 174.700 -0.093 0.000 1.040 273 T CA 1.175 63.230 62.100 -0.075 0.000 1.141 273 T CB -0.094 68.737 68.868 -0.063 0.000 0.868 273 T HN -0.005 nan 8.240 nan 0.000 0.444 274 V N 1.660 121.515 119.914 -0.098 0.000 2.343 274 V HA -0.163 3.959 4.120 0.002 0.000 0.247 274 V C 2.859 178.867 176.094 -0.144 0.000 1.051 274 V CA 1.717 63.942 62.300 -0.125 0.000 1.036 274 V CB -1.148 30.581 31.823 -0.156 0.000 0.654 274 V HN 0.518 nan 8.190 nan 0.000 0.451 275 A N -0.277 122.453 122.820 -0.149 0.000 1.902 275 A HA -0.188 4.133 4.320 0.002 0.000 0.217 275 A C 2.152 179.674 177.584 -0.103 0.000 1.181 275 A CA 2.002 53.946 52.037 -0.155 0.000 0.623 275 A CB -0.573 18.351 19.000 -0.128 0.000 0.818 275 A HN 0.435 nan 8.150 nan 0.000 0.443 276 L N -0.159 121.021 121.223 -0.072 0.000 2.046 276 L HA -0.041 4.300 4.340 0.002 0.000 0.208 276 L C 2.681 179.539 176.870 -0.020 0.000 1.077 276 L CA 2.074 56.894 54.840 -0.034 0.000 0.747 276 L CB -0.974 41.050 42.059 -0.059 0.000 0.896 276 L HN 0.357 nan 8.230 nan 0.000 0.432 277 A N -0.539 122.246 122.820 -0.058 0.000 1.940 277 A HA -0.211 4.110 4.320 0.002 0.000 0.219 277 A C 2.287 179.870 177.584 -0.001 0.000 1.176 277 A CA 2.099 54.119 52.037 -0.028 0.000 0.631 277 A CB -0.901 18.067 19.000 -0.053 0.000 0.814 277 A HN 0.512 nan 8.150 nan 0.000 0.446 278 L N -1.291 119.898 121.223 -0.056 0.000 2.083 278 L HA -0.164 4.177 4.340 0.002 0.000 0.209 278 L C 2.844 179.793 176.870 0.131 0.000 1.083 278 L CA 0.973 55.781 54.840 -0.055 0.000 0.752 278 L CB -0.454 41.366 42.059 -0.398 0.000 0.899 278 L HN 0.277 nan 8.230 nan 0.000 0.433 279 R N -0.056 120.502 120.500 0.097 0.000 2.090 279 R HA -0.123 4.218 4.340 0.002 0.000 0.228 279 R C 2.276 178.666 176.300 0.150 0.000 1.110 279 R CA 0.958 57.154 56.100 0.160 0.000 0.973 279 R CB -0.603 29.764 30.300 0.111 0.000 0.869 279 R HN 0.199 nan 8.270 nan 0.000 0.440 280 R N 1.124 121.704 120.500 0.132 0.000 2.096 280 R HA -0.004 4.338 4.340 0.002 0.000 0.235 280 R C 1.972 178.339 176.300 0.112 0.000 1.127 280 R CA 1.726 57.907 56.100 0.136 0.000 0.968 280 R CB -0.595 29.812 30.300 0.178 0.000 0.861 280 R HN 0.190 nan 8.270 nan 0.000 0.440 281 A N 0.551 123.438 122.820 0.111 0.000 1.930 281 A HA -0.186 4.136 4.320 0.002 0.000 0.217 281 A C 2.107 179.750 177.584 0.098 0.000 1.175 281 A CA 1.619 53.714 52.037 0.097 0.000 0.627 281 A CB -0.678 18.383 19.000 0.101 0.000 0.815 281 A HN 0.626 nan 8.150 nan 0.000 0.443 282 E N -0.404 119.881 120.200 0.141 0.000 2.058 282 E HA -0.234 4.117 4.350 0.002 0.000 0.194 282 E C 1.915 178.565 176.600 0.083 0.000 0.997 282 E CA 1.523 57.979 56.400 0.094 0.000 0.801 282 E CB -0.271 29.510 29.700 0.134 0.000 0.746 282 E HN 0.407 nan 8.360 nan 0.000 0.450 283 L N 1.497 122.781 121.223 0.101 0.000 2.012 283 L HA -0.201 4.141 4.340 0.002 0.000 0.210 283 L C 2.195 179.106 176.870 0.069 0.000 1.073 283 L CA 1.946 56.840 54.840 0.090 0.000 0.748 283 L CB -0.359 41.752 42.059 0.087 0.000 0.891 283 L HN 0.137 nan 8.230 nan 0.000 0.431 284 E N -0.804 119.430 120.200 0.057 0.000 2.152 284 E HA -0.161 4.190 4.350 0.002 0.000 0.192 284 E C 2.175 178.786 176.600 0.017 0.000 0.983 284 E CA 0.949 57.371 56.400 0.036 0.000 0.818 284 E CB -0.392 29.328 29.700 0.033 0.000 0.758 284 E HN 0.398 nan 8.360 nan 0.000 0.467 285 L N 0.811 122.042 121.223 0.012 0.000 2.056 285 L HA -0.106 4.236 4.340 0.002 0.000 0.207 285 L C 2.227 179.075 176.870 -0.036 0.000 1.078 285 L CA 1.251 56.075 54.840 -0.026 0.000 0.749 285 L CB -0.454 41.582 42.059 -0.038 0.000 0.901 285 L HN 0.045 nan 8.230 nan 0.000 0.433 286 L N -1.007 120.233 121.223 0.027 0.000 2.046 286 L HA -0.208 4.133 4.340 0.002 0.000 0.208 286 L C 2.772 179.714 176.870 0.121 0.000 1.077 286 L CA 1.368 56.271 54.840 0.106 0.000 0.747 286 L CB -0.557 41.625 42.059 0.204 0.000 0.896 286 L HN 0.240 nan 8.230 nan 0.000 0.432 287 R N 0.264 120.815 120.500 0.086 0.000 2.081 287 R HA -0.175 4.166 4.340 0.002 0.000 0.235 287 R C 2.173 178.492 176.300 0.031 0.000 1.131 287 R CA 1.544 57.691 56.100 0.078 0.000 0.960 287 R CB -0.044 30.286 30.300 0.050 0.000 0.856 287 R HN 0.419 nan 8.270 nan 0.000 0.436 288 E N -0.126 120.064 120.200 -0.017 0.000 2.106 288 E HA -0.223 4.128 4.350 0.002 0.000 0.192 288 E C 1.839 178.375 176.600 -0.107 0.000 0.984 288 E CA 1.132 57.502 56.400 -0.050 0.000 0.806 288 E CB 0.075 29.740 29.700 -0.059 0.000 0.750 288 E HN 0.060 nan 8.360 nan 0.000 0.458 289 K N 0.471 120.746 120.400 -0.208 0.000 2.031 289 K HA -0.100 4.221 4.320 0.002 0.000 0.205 289 K C 1.259 177.622 176.600 -0.395 0.000 1.049 289 K CA 1.365 57.403 56.287 -0.415 0.000 0.939 289 K CB -0.143 31.891 32.500 -0.777 0.000 0.717 289 K HN 0.020 nan 8.250 nan 0.000 0.438 290 F N 0.032 119.980 119.950 -0.002 0.000 2.749 290 F HA 0.335 4.863 4.527 0.002 0.000 0.300 290 F C 1.318 177.115 175.800 -0.005 0.000 1.103 290 F CA 0.205 58.203 58.000 -0.003 0.000 1.342 290 F CB -0.058 38.940 39.000 -0.004 0.000 1.098 290 F HN 0.255 nan 8.300 nan 0.000 0.586 291 G N 1.361 110.233 108.800 0.120 0.000 2.402 291 G HA2 -0.327 3.634 3.960 0.002 0.000 0.300 291 G HA3 -0.327 3.634 3.960 0.002 0.000 0.300 291 G C 0.109 175.061 174.900 0.087 0.000 0.987 291 G CA 0.543 45.689 45.100 0.077 0.000 0.881 291 G HN 0.435 nan 8.290 nan 0.000 0.512 292 E N 0.016 120.291 120.200 0.126 0.000 2.263 292 E HA 0.214 4.565 4.350 0.002 0.000 0.268 292 E C -1.008 175.638 176.600 0.076 0.000 0.884 292 E CA -0.826 55.623 56.400 0.083 0.000 0.766 292 E CB 1.274 31.014 29.700 0.066 0.000 1.196 292 E HN 0.252 nan 8.360 nan 0.000 0.416 293 D N 4.691 125.112 120.400 0.035 0.000 2.343 293 D HA 0.158 4.799 4.640 0.002 0.000 0.255 293 D C -2.211 174.098 176.300 0.015 0.000 1.187 293 D CA -1.261 52.757 54.000 0.029 0.000 0.875 293 D CB 1.096 41.901 40.800 0.009 0.000 1.136 293 D HN 0.076 nan 8.370 nan 0.000 0.469 294 P HA -0.021 nan 4.420 nan 0.000 0.269 294 P C -0.125 177.174 177.300 -0.002 0.000 1.215 294 P CA -0.386 62.722 63.100 0.013 0.000 0.780 294 P CB 0.681 32.416 31.700 0.058 0.000 0.898 295 V N 3.375 123.272 119.914 -0.028 0.000 2.585 295 V HA -0.038 4.083 4.120 0.002 0.000 0.296 295 V C 0.616 176.702 176.094 -0.014 0.000 1.035 295 V CA 0.177 62.449 62.300 -0.048 0.000 1.084 295 V CB 0.193 31.959 31.823 -0.094 0.000 0.953 295 V HN 0.361 nan 8.190 nan 0.000 0.483 296 L N 7.157 128.366 121.223 -0.022 0.000 2.275 296 L HA 0.502 4.843 4.340 0.002 0.000 0.288 296 L C -0.449 176.416 176.870 -0.007 0.000 1.046 296 L CA 0.289 55.138 54.840 0.014 0.000 0.805 296 L CB 0.863 42.928 42.059 0.009 0.000 1.193 296 L HN 0.523 nan 8.230 nan 0.000 0.426 297 L N 6.674 127.926 121.223 0.048 0.000 2.318 297 L HA 0.398 4.739 4.340 0.002 0.000 0.277 297 L C -0.928 176.042 176.870 0.166 0.000 1.008 297 L CA -0.649 54.203 54.840 0.021 0.000 0.846 297 L CB 1.464 43.456 42.059 -0.112 0.000 1.220 297 L HN 0.474 nan 8.230 nan 0.000 0.423 298 L N 3.561 124.859 121.223 0.125 0.000 2.272 298 L HA 0.405 4.747 4.340 0.002 0.000 0.284 298 L C -0.303 176.701 176.870 0.223 0.000 1.045 298 L CA 0.111 55.055 54.840 0.173 0.000 0.842 298 L CB 0.834 42.963 42.059 0.117 0.000 1.224 298 L HN 0.371 nan 8.230 nan 0.000 0.430 299 D N 4.357 124.919 120.400 0.270 0.000 2.347 299 D HA 0.149 4.790 4.640 0.002 0.000 0.235 299 D C -0.349 176.063 176.300 0.187 0.000 1.149 299 D CA 0.190 54.353 54.000 0.272 0.000 0.850 299 D CB 0.600 41.625 40.800 0.374 0.000 1.061 299 D HN 0.622 nan 8.370 nan 0.000 0.487 300 D N 3.370 123.875 120.400 0.174 0.000 2.990 300 D HA -0.271 4.371 4.640 0.002 0.000 0.245 300 D C 0.887 177.226 176.300 0.064 0.000 1.120 300 D CA 0.388 54.435 54.000 0.079 0.000 0.838 300 D CB -1.419 39.409 40.800 0.046 0.000 1.000 300 D HN 0.472 nan 8.370 nan 0.000 0.420 301 F N -0.459 119.534 119.950 0.072 0.000 2.293 301 F HA -0.042 4.486 4.527 0.002 0.000 0.300 301 F C 2.164 177.995 175.800 0.052 0.000 1.086 301 F CA 1.160 59.196 58.000 0.060 0.000 1.375 301 F CB -1.062 37.971 39.000 0.056 0.000 1.045 301 F HN 0.155 nan 8.300 nan 0.000 0.516 302 T N -1.717 112.390 114.554 -0.745 0.000 3.072 302 T HA 0.159 4.510 4.350 0.002 0.000 0.266 302 T C 1.938 176.523 174.700 -0.191 0.000 1.127 302 T CA 0.623 62.396 62.100 -0.546 0.000 1.107 302 T CB -0.631 67.883 68.868 -0.590 0.000 0.910 302 T HN 0.413 nan 8.240 nan 0.000 0.513 303 A N 1.123 123.876 122.820 -0.111 0.000 2.119 303 A HA 0.147 4.468 4.320 0.002 0.000 0.217 303 A C 1.295 178.876 177.584 -0.004 0.000 1.153 303 A CA 0.342 52.355 52.037 -0.040 0.000 0.692 303 A CB -0.360 18.630 19.000 -0.017 0.000 0.799 303 A HN 0.483 nan 8.150 nan 0.000 0.458 304 E N 0.333 120.546 120.200 0.022 0.000 2.129 304 E HA 0.360 4.711 4.350 0.002 0.000 0.283 304 E C 0.316 176.944 176.600 0.046 0.000 1.080 304 E CA -0.037 56.394 56.400 0.051 0.000 0.867 304 E CB 0.154 29.911 29.700 0.096 0.000 1.056 304 E HN 0.388 nan 8.360 nan 0.000 0.404 305 L N 2.865 124.109 121.223 0.035 0.000 2.585 305 L HA 0.227 4.568 4.340 0.002 0.000 0.226 305 L C 0.437 177.334 176.870 0.045 0.000 1.113 305 L CA -0.114 54.745 54.840 0.031 0.000 0.876 305 L CB 0.098 42.167 42.059 0.017 0.000 1.072 305 L HN 0.471 nan 8.230 nan 0.000 0.468 306 D N 0.487 120.921 120.400 0.057 0.000 2.325 306 D HA 0.107 4.748 4.640 0.002 0.000 0.251 306 D C -1.538 174.817 176.300 0.092 0.000 1.196 306 D CA -1.697 52.345 54.000 0.070 0.000 0.866 306 D CB 1.516 42.361 40.800 0.075 0.000 1.101 306 D HN -0.173 nan 8.370 nan 0.000 0.476 307 P HA -0.237 nan 4.420 nan 0.000 0.216 307 P C 1.143 178.513 177.300 0.117 0.000 1.157 307 P CA 1.158 64.318 63.100 0.099 0.000 0.880 307 P CB -0.022 31.731 31.700 0.088 0.000 0.791 308 H N -0.269 118.833 119.070 0.054 0.000 2.357 308 H HA -0.071 4.486 4.556 0.002 0.000 0.301 308 H C 2.154 177.532 175.328 0.084 0.000 1.082 308 H CA 1.558 57.643 56.048 0.062 0.000 1.342 308 H CB -0.118 29.669 29.762 0.042 0.000 1.389 308 H HN -0.043 nan 8.280 nan 0.000 0.511 309 R N 0.640 121.224 120.500 0.140 0.000 2.090 309 R HA -0.076 4.265 4.340 0.002 0.000 0.228 309 R C 2.689 179.041 176.300 0.087 0.000 1.110 309 R CA 0.882 57.028 56.100 0.077 0.000 0.973 309 R CB -0.152 30.192 30.300 0.073 0.000 0.869 309 R HN 0.257 nan 8.270 nan 0.000 0.440 310 R N 0.235 120.796 120.500 0.101 0.000 2.081 310 R HA -0.187 4.154 4.340 0.002 0.000 0.235 310 R C 2.180 178.538 176.300 0.097 0.000 1.131 310 R CA 1.921 58.108 56.100 0.144 0.000 0.960 310 R CB -0.126 30.279 30.300 0.175 0.000 0.856 310 R HN 0.145 nan 8.270 nan 0.000 0.436 311 Q N -0.387 119.433 119.800 0.034 0.000 2.170 311 Q HA -0.203 4.139 4.340 0.002 0.000 0.203 311 Q C 1.660 177.639 176.000 -0.036 0.000 0.976 311 Q CA 1.748 57.537 55.803 -0.023 0.000 0.858 311 Q CB -0.445 28.263 28.738 -0.051 0.000 0.907 311 Q HN 0.553 nan 8.270 nan 0.000 0.433 312 Y N -0.222 119.964 120.300 -0.190 0.000 2.181 312 Y HA -0.206 4.345 4.550 0.002 0.000 0.288 312 Y C 1.558 177.411 175.900 -0.080 0.000 1.146 312 Y CA 1.641 59.647 58.100 -0.156 0.000 1.164 312 Y CB -0.060 38.304 38.460 -0.158 0.000 0.982 312 Y HN 0.125 nan 8.280 nan 0.000 0.515 313 L N -0.262 121.082 121.223 0.201 0.000 2.017 313 L HA -0.268 4.073 4.340 0.002 0.000 0.208 313 L C 2.427 179.266 176.870 -0.053 0.000 1.073 313 L CA 1.393 56.299 54.840 0.110 0.000 0.745 313 L CB -0.645 41.506 42.059 0.154 0.000 0.894 313 L HN 0.324 nan 8.230 nan 0.000 0.432 314 L N -0.705 120.457 121.223 -0.102 0.000 2.093 314 L HA -0.199 4.142 4.340 0.002 0.000 0.208 314 L C 2.190 178.961 176.870 -0.164 0.000 1.085 314 L CA 0.913 55.636 54.840 -0.195 0.000 0.755 314 L CB -0.595 41.313 42.059 -0.252 0.000 0.904 314 L HN 0.267 nan 8.230 nan 0.000 0.435 315 D N 0.023 120.327 120.400 -0.160 0.000 2.117 315 D HA -0.166 4.475 4.640 0.002 0.000 0.198 315 D C 2.048 178.228 176.300 -0.200 0.000 0.982 315 D CA 0.957 54.855 54.000 -0.171 0.000 0.828 315 D CB -0.119 40.571 40.800 -0.184 0.000 0.967 315 D HN 0.117 nan 8.370 nan 0.000 0.464 316 L N 1.060 122.124 121.223 -0.265 0.000 2.017 316 L HA -0.074 4.268 4.340 0.002 0.000 0.208 316 L C 2.106 178.893 176.870 -0.139 0.000 1.073 316 L CA 1.843 56.537 54.840 -0.243 0.000 0.745 316 L CB -0.881 41.013 42.059 -0.276 0.000 0.894 316 L HN -0.020 nan 8.230 nan 0.000 0.432 317 A N -0.471 122.277 122.820 -0.120 0.000 1.940 317 A HA -0.132 4.189 4.320 0.002 0.000 0.219 317 A C 2.397 179.925 177.584 -0.093 0.000 1.176 317 A CA 1.911 53.890 52.037 -0.095 0.000 0.631 317 A CB -1.148 17.788 19.000 -0.106 0.000 0.814 317 A HN 0.597 nan 8.150 nan 0.000 0.446 318 A N -0.106 122.651 122.820 -0.104 0.000 2.067 318 A HA 0.051 4.373 4.320 0.002 0.000 0.217 318 A C 2.396 179.935 177.584 -0.075 0.000 1.156 318 A CA 1.816 53.801 52.037 -0.086 0.000 0.683 318 A CB -0.663 18.284 19.000 -0.088 0.000 0.808 318 A HN 0.940 nan 8.150 nan 0.000 0.455 319 S N -0.158 115.490 115.700 -0.087 0.000 2.414 319 S HA 0.066 4.537 4.470 0.002 0.000 0.227 319 S C 0.925 175.491 174.600 -0.058 0.000 1.022 319 S CA 0.562 58.716 58.200 -0.077 0.000 0.958 319 S CB -1.397 61.743 63.200 -0.100 0.000 0.797 319 S HN 0.875 nan 8.310 nan 0.000 0.493 320 V N -0.943 118.938 119.914 -0.057 0.000 3.083 320 V HA 0.458 4.579 4.120 0.002 0.000 0.306 320 V C -1.562 174.510 176.094 -0.037 0.000 1.077 320 V CA -1.737 60.539 62.300 -0.041 0.000 1.073 320 V CB 0.052 31.853 31.823 -0.036 0.000 1.081 320 V HN -0.010 nan 8.190 nan 0.000 0.474 321 P HA -0.045 nan 4.420 nan 0.000 0.218 321 P C 0.146 177.426 177.300 -0.035 0.000 1.148 321 P CA 1.249 64.332 63.100 -0.028 0.000 0.822 321 P CB 0.118 31.805 31.700 -0.022 0.000 0.784 322 Q N -1.142 118.631 119.800 -0.045 0.000 2.295 322 Q HA 0.631 4.973 4.340 0.002 0.000 0.268 322 Q C -2.051 173.902 176.000 -0.078 0.000 1.010 322 Q CA -0.887 54.880 55.803 -0.061 0.000 0.856 322 Q CB 2.075 30.772 28.738 -0.069 0.000 1.349 322 Q HN -0.026 nan 8.270 nan 0.000 0.412 323 A N 4.078 126.843 122.820 -0.091 0.000 2.475 323 A HA 0.786 5.107 4.320 0.002 0.000 0.301 323 A C -1.329 176.169 177.584 -0.142 0.000 1.059 323 A CA -0.659 51.317 52.037 -0.102 0.000 0.710 323 A CB 1.280 20.236 19.000 -0.073 0.000 1.288 323 A HN 0.695 nan 8.150 nan 0.000 0.408 324 I N 1.814 122.282 120.570 -0.170 0.000 2.389 324 I HA 0.464 4.636 4.170 0.002 0.000 0.288 324 I C -0.931 175.142 176.117 -0.074 0.000 0.999 324 I CA -0.849 60.336 61.300 -0.192 0.000 1.129 324 I CB 1.780 39.564 38.000 -0.359 0.000 1.288 324 I HN 0.269 nan 8.210 nan 0.000 0.444 325 V N 4.817 124.724 119.914 -0.011 0.000 2.444 325 V HA 0.475 4.596 4.120 0.002 0.000 0.294 325 V C 0.217 176.418 176.094 0.178 0.000 1.022 325 V CA -0.451 61.895 62.300 0.076 0.000 0.850 325 V CB 1.985 33.807 31.823 -0.001 0.000 0.992 325 V HN 0.867 nan 8.190 nan 0.000 0.426 326 T N 1.476 116.178 114.554 0.246 0.000 2.940 326 T HA 0.969 5.320 4.350 0.002 0.000 0.288 326 T C -0.017 174.870 174.700 0.311 0.000 1.033 326 T CA -0.164 62.094 62.100 0.263 0.000 1.033 326 T CB 2.164 71.146 68.868 0.190 0.000 1.079 326 T HN 1.243 nan 8.240 nan 0.000 0.496 327 G N -0.002 108.922 108.800 0.207 0.000 2.430 327 G HA2 0.438 4.400 3.960 0.002 0.000 0.300 327 G HA3 0.438 4.400 3.960 0.002 0.000 0.300 327 G C 0.296 175.214 174.900 0.030 0.000 1.330 327 G CA -0.080 44.988 45.100 -0.053 0.000 0.813 327 G HN 1.032 nan 8.290 nan 0.000 0.487 328 T N -2.465 112.046 114.554 -0.071 0.000 3.148 328 T HA 0.317 4.668 4.350 0.002 0.000 0.253 328 T C 0.546 175.302 174.700 0.093 0.000 1.134 328 T CA 1.258 63.382 62.100 0.039 0.000 1.051 328 T CB -0.353 68.508 68.868 -0.011 0.000 0.959 328 T HN 0.868 nan 8.240 nan 0.000 0.525 329 E N 1.095 121.318 120.200 0.037 0.000 2.429 329 E HA 0.527 4.878 4.350 0.002 0.000 0.276 329 E C -0.581 176.105 176.600 0.144 0.000 0.953 329 E CA -1.505 54.902 56.400 0.011 0.000 0.787 329 E CB 1.403 31.086 29.700 -0.029 0.000 1.307 329 E HN 0.305 nan 8.360 nan 0.000 0.458 330 L N -0.196 121.013 121.223 -0.024 0.000 2.461 330 L HA 0.653 4.994 4.340 0.002 0.000 0.272 330 L C 0.053 177.049 176.870 0.210 0.000 1.197 330 L CA -0.694 54.215 54.840 0.114 0.000 0.836 330 L CB 0.630 42.664 42.059 -0.041 0.000 1.105 330 L HN 0.654 nan 8.230 nan 0.000 0.477 331 A N 3.864 126.770 122.820 0.143 0.000 2.404 331 A HA 0.576 4.897 4.320 0.002 0.000 0.273 331 A C -2.131 175.418 177.584 -0.058 0.000 1.144 331 A CA -1.328 50.641 52.037 -0.113 0.000 0.806 331 A CB -0.591 18.245 19.000 -0.275 0.000 1.080 331 A HN 0.718 nan 8.150 nan 0.000 0.509 332 P HA 0.335 nan 4.420 nan 0.000 0.268 332 P C 1.001 178.273 177.300 -0.048 0.000 1.205 332 P CA 1.462 64.540 63.100 -0.038 0.000 0.771 332 P CB 0.794 32.474 31.700 -0.033 0.000 0.858 333 G N 1.117 109.901 108.800 -0.027 0.000 2.143 333 G HA2 -0.131 3.830 3.960 0.002 0.000 0.249 333 G HA3 -0.131 3.830 3.960 0.002 0.000 0.249 333 G C 0.421 175.307 174.900 -0.023 0.000 0.981 333 G CA -0.052 45.032 45.100 -0.026 0.000 0.665 333 G HN 0.841 nan 8.290 nan 0.000 0.528 334 A N -0.115 122.696 122.820 -0.015 0.000 2.407 334 A HA 0.824 5.145 4.320 0.002 0.000 0.248 334 A C 1.721 179.311 177.584 0.011 0.000 1.082 334 A CA 0.870 52.904 52.037 -0.005 0.000 0.785 334 A CB 0.557 19.565 19.000 0.013 0.000 1.020 334 A HN 1.725 nan 8.150 nan 0.000 0.489 335 A N 1.116 123.944 122.820 0.013 0.000 2.019 335 A HA 0.269 4.590 4.320 0.002 0.000 0.219 335 A C 0.649 178.257 177.584 0.040 0.000 1.164 335 A CA 1.724 53.774 52.037 0.022 0.000 0.644 335 A CB -0.378 18.635 19.000 0.021 0.000 0.805 335 A HN 1.459 nan 8.150 nan 0.000 0.449 336 L N -0.843 120.415 121.223 0.058 0.000 2.472 336 L HA 0.571 4.912 4.340 0.002 0.000 0.260 336 L C -0.627 176.302 176.870 0.098 0.000 0.963 336 L CA 0.160 55.046 54.840 0.077 0.000 0.829 336 L CB 2.215 44.332 42.059 0.095 0.000 1.348 336 L HN 0.144 nan 8.230 nan 0.000 0.408 337 T N 2.691 117.311 114.554 0.110 0.000 2.824 337 T HA 0.810 5.161 4.350 0.002 0.000 0.282 337 T C -0.586 174.217 174.700 0.172 0.000 0.993 337 T CA -0.637 61.557 62.100 0.156 0.000 0.967 337 T CB 1.118 70.082 68.868 0.161 0.000 0.960 337 T HN 0.567 nan 8.240 nan 0.000 0.441 338 L N 1.924 123.269 121.223 0.204 0.000 2.354 338 L HA 0.675 5.017 4.340 0.002 0.000 0.269 338 L C 0.123 177.065 176.870 0.120 0.000 1.005 338 L CA -1.263 53.684 54.840 0.177 0.000 0.819 338 L CB 2.434 44.619 42.059 0.211 0.000 1.311 338 L HN 0.623 nan 8.230 nan 0.000 0.423 339 R N 1.577 122.060 120.500 -0.029 0.000 2.346 339 R HA 0.755 5.097 4.340 0.002 0.000 0.311 339 R C -0.871 175.308 176.300 -0.202 0.000 0.983 339 R CA -0.406 55.482 56.100 -0.353 0.000 0.880 339 R CB 1.656 31.719 30.300 -0.394 0.000 1.100 339 R HN 0.775 nan 8.270 nan 0.000 0.453 340 A N 4.566 127.237 122.820 -0.248 0.000 2.260 340 A HA 0.365 4.686 4.320 0.002 0.000 0.314 340 A C -0.942 176.457 177.584 -0.308 0.000 1.257 340 A CA -0.527 51.316 52.037 -0.323 0.000 0.871 340 A CB 0.936 19.876 19.000 -0.100 0.000 1.166 340 A HN 0.797 nan 8.150 nan 0.000 0.522 341 Q N 1.451 121.043 119.800 -0.346 0.000 2.263 341 Q HA 0.532 4.873 4.340 0.002 0.000 0.266 341 Q C -0.087 175.779 176.000 -0.223 0.000 1.002 341 Q CA -0.208 55.461 55.803 -0.223 0.000 0.790 341 Q CB 2.008 30.647 28.738 -0.166 0.000 1.272 341 Q HN 1.866 nan 8.270 nan 0.000 0.435 342 A N 1.947 124.673 122.820 -0.156 0.000 2.745 342 A HA -0.159 4.162 4.320 0.002 0.000 0.296 342 A C 1.141 178.635 177.584 -0.150 0.000 1.500 342 A CA 1.260 53.228 52.037 -0.115 0.000 0.766 342 A CB -2.202 16.747 19.000 -0.085 0.000 1.030 342 A HN 1.755 nan 8.150 nan 0.000 0.489 343 G N -2.194 106.469 108.800 -0.228 0.000 2.155 343 G HA2 -0.156 3.805 3.960 0.002 0.000 0.257 343 G HA3 -0.156 3.805 3.960 0.002 0.000 0.257 343 G C 0.069 174.713 174.900 -0.428 0.000 0.983 343 G CA 1.378 46.327 45.100 -0.251 0.000 0.676 343 G HN 2.059 nan 8.290 nan 0.000 0.528 344 R N -0.415 119.752 120.500 -0.556 0.000 2.514 344 R HA 0.739 5.080 4.340 0.002 0.000 0.301 344 R C -1.031 174.832 176.300 -0.727 0.000 0.962 344 R CA -1.339 54.497 56.100 -0.441 0.000 0.882 344 R CB 0.402 30.579 30.300 -0.206 0.000 1.143 344 R HN 0.013 nan 8.270 nan 0.000 0.452 345 F N 2.303 122.242 119.950 -0.018 0.000 2.426 345 F HA 0.479 5.007 4.527 0.002 0.000 0.348 345 F C -0.074 175.709 175.800 -0.029 0.000 1.124 345 F CA -0.448 57.539 58.000 -0.022 0.000 1.008 345 F CB 2.473 41.473 39.000 0.000 0.000 1.139 345 F HN 0.338 nan 8.300 nan 0.000 0.452 346 T N 4.166 118.764 114.554 0.073 0.000 2.861 346 T HA 0.441 4.792 4.350 0.002 0.000 0.287 346 T C -2.758 171.975 174.700 0.055 0.000 1.003 346 T CA -1.754 60.371 62.100 0.041 0.000 0.977 346 T CB 2.158 71.023 68.868 -0.005 0.000 0.996 346 T HN 0.103 nan 8.240 nan 0.000 0.448 347 P HA 0.298 nan 4.420 nan 0.000 0.269 347 P C -0.702 176.641 177.300 0.072 0.000 1.215 347 P CA -0.491 62.648 63.100 0.065 0.000 0.780 347 P CB 0.479 32.206 31.700 0.044 0.000 0.898 348 V N -1.430 118.546 119.914 0.103 0.000 2.960 348 V HA 0.875 4.996 4.120 0.002 0.000 0.315 348 V C -0.273 175.875 176.094 0.091 0.000 1.087 348 V CA -1.631 60.737 62.300 0.113 0.000 0.982 348 V CB 1.432 33.371 31.823 0.194 0.000 1.039 348 V HN 0.602 nan 8.190 nan 0.000 0.437 349 A N 1.543 124.407 122.820 0.073 0.000 2.462 349 A HA 0.522 4.844 4.320 0.002 0.000 0.243 349 A C -0.093 177.523 177.584 0.054 0.000 1.076 349 A CA 0.297 52.366 52.037 0.053 0.000 0.773 349 A CB 0.068 19.093 19.000 0.041 0.000 1.010 349 A HN 1.049 nan 8.150 nan 0.000 0.493 350 D N 1.746 122.171 120.400 0.042 0.000 2.389 350 D HA 0.445 5.086 4.640 0.002 0.000 0.256 350 D C 1.014 177.327 176.300 0.022 0.000 1.239 350 D CA 0.356 54.375 54.000 0.031 0.000 0.925 350 D CB 0.955 41.775 40.800 0.034 0.000 1.145 350 D HN 0.626 nan 8.370 nan 0.000 0.542 351 E N 2.612 122.822 120.200 0.017 0.000 2.268 351 E HA -0.169 4.182 4.350 0.002 0.000 0.195 351 E C 1.360 177.966 176.600 0.009 0.000 0.995 351 E CA 1.175 57.583 56.400 0.013 0.000 0.836 351 E CB -0.512 29.194 29.700 0.011 0.000 0.763 351 E HN 0.720 nan 8.360 nan 0.000 0.491 352 E N -0.783 119.422 120.200 0.008 0.000 2.150 352 E HA -0.040 4.311 4.350 0.002 0.000 0.193 352 E C 1.675 178.278 176.600 0.005 0.000 0.985 352 E CA 1.094 57.497 56.400 0.004 0.000 0.814 352 E CB 0.051 29.752 29.700 0.001 0.000 0.752 352 E HN 0.403 nan 8.360 nan 0.000 0.466 353 M N -0.136 119.469 119.600 0.008 0.000 2.371 353 M HA 0.091 4.572 4.480 0.002 0.000 0.246 353 M C 0.548 176.855 176.300 0.011 0.000 1.103 353 M CA 0.692 55.997 55.300 0.009 0.000 1.010 353 M CB 0.574 33.181 32.600 0.012 0.000 1.457 353 M HN -0.022 nan 8.290 nan 0.000 0.486 354 Q N -0.564 119.243 119.800 0.012 0.000 2.141 354 Q HA 0.388 4.729 4.340 0.002 0.000 0.248 354 Q C 1.125 177.130 176.000 0.009 0.000 0.834 354 Q CA -0.158 55.652 55.803 0.012 0.000 1.096 354 Q CB 0.747 29.494 28.738 0.016 0.000 1.189 354 Q HN 0.349 nan 8.270 nan 0.000 0.471 355 A N 0.497 123.321 122.820 0.007 0.000 2.178 355 A HA 0.026 4.347 4.320 0.002 0.000 0.211 355 A C 0.549 178.136 177.584 0.004 0.000 1.157 355 A CA 0.137 52.178 52.037 0.006 0.000 0.780 355 A CB 0.177 19.179 19.000 0.004 0.000 0.828 355 A HN 0.280 nan 8.150 nan 0.000 0.476 356 E N -0.421 119.781 120.200 0.004 0.000 2.465 356 E HA 0.338 4.689 4.350 0.002 0.000 0.260 356 E C 0.967 177.569 176.600 0.004 0.000 0.980 356 E CA 0.577 56.978 56.400 0.003 0.000 0.927 356 E CB 0.127 29.829 29.700 0.003 0.000 0.934 356 E HN 0.572 nan 8.360 nan 0.000 0.459 357 G N 2.942 111.744 108.800 0.003 0.000 2.221 357 G HA2 -0.332 3.629 3.960 0.002 0.000 0.265 357 G HA3 -0.332 3.629 3.960 0.002 0.000 0.265 357 G C 0.736 175.638 174.900 0.003 0.000 1.041 357 G CA 0.704 45.805 45.100 0.003 0.000 0.807 357 G HN 0.652 nan 8.290 nan 0.000 0.502 358 T N -3.523 111.033 114.554 0.003 0.000 3.060 358 T HA 0.677 5.028 4.350 0.002 0.000 0.249 358 T C 1.300 176.002 174.700 0.003 0.000 1.079 358 T CA 1.330 63.432 62.100 0.004 0.000 1.013 358 T CB 0.684 69.555 68.868 0.005 0.000 0.975 358 T HN 1.530 nan 8.240 nan 0.000 0.518 359 A N 0.000 122.822 122.820 0.003 0.000 2.254 359 A HA 0.000 4.321 4.320 0.002 0.000 0.244 359 A CA 0.000 52.038 52.037 0.002 0.000 0.836 359 A CB 0.000 19.001 19.000 0.002 0.000 0.831 359 A HN 0.000 nan 8.150 nan 0.000 0.486