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 3jur_1_D DATA FIRST_RESID 3 DATA SEQUENCE MEELAKKIEE EILNHVREPQ IPDREVNLLD FGARGDGRTD CSESFKRAIE DATA SEQUENCE ELSKQGGGRL IVPEGVFLTG PIHLKSNIEL HVKGTIKFIP DPERYLPVVL DATA SEQUENCE TRFEGIELYN YSPLVYALDC ENVAITGSGV LDGSADNEHW WPWKGKKDFG DATA SEQUENCE WKEGLPNQQE DVKKLKEMAE RGTPVEERVF GKGHYLRPSF VQFYRCRNVL DATA SEQUENCE VEGVKIINSP MWCIHPVLSE NVIIRNIEIS STGPNNDGID PESCKYMLIE DATA SEQUENCE KCRFDTGDDS VVIKSGRDAD GRRIGVPSEY ILVRDNLVIS QASHGGLVIG DATA SEQUENCE SEMSGGVRNV VARNNVYMNV ERALRLKTNS RRGGYMENIF FIDNVAVNVS DATA SEQUENCE EEVIRINLRY DNEEGEYLPV VRSVFVKNLK ATGGKYAVRI EGLENDYVKD DATA SEQUENCE ILISDTIIEG AKISVLLEFG QLGMENVIMN GSRFEKLYIE GKALLK 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.292 176.300 -0.014 0.000 1.140 3 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 3 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 4 E N 3.074 123.264 120.200 -0.017 0.000 2.220 4 E HA 0.079 4.429 4.350 -0.000 0.000 0.272 4 E C -1.049 175.528 176.600 -0.040 0.000 1.099 4 E CA 0.199 56.583 56.400 -0.027 0.000 0.907 4 E CB 0.699 30.385 29.700 -0.023 0.000 1.022 4 E HN 0.313 nan 8.360 nan 0.000 0.428 5 E N 4.478 124.646 120.200 -0.054 0.000 2.175 5 E HA 0.029 4.379 4.350 -0.000 0.000 0.278 5 E C 0.609 177.131 176.600 -0.130 0.000 0.969 5 E CA -0.388 55.962 56.400 -0.083 0.000 0.796 5 E CB 1.791 31.447 29.700 -0.075 0.000 1.104 5 E HN 0.568 nan 8.360 nan 0.000 0.395 6 L N 3.780 124.902 121.223 -0.169 0.000 2.083 6 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 6 L C 1.990 178.595 176.870 -0.442 0.000 1.083 6 L CA 2.275 56.976 54.840 -0.232 0.000 0.752 6 L CB -0.555 41.401 42.059 -0.172 0.000 0.899 6 L HN 0.699 nan 8.230 nan 0.000 0.433 7 A N -0.593 121.841 122.820 -0.643 0.000 1.908 7 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 7 A C 2.468 179.856 177.584 -0.328 0.000 1.181 7 A CA 2.102 53.690 52.037 -0.748 0.000 0.627 7 A CB -0.641 18.064 19.000 -0.491 0.000 0.818 7 A HN 0.522 nan 8.150 nan 0.000 0.445 8 K N -0.404 119.874 120.400 -0.202 0.000 2.026 8 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 8 K C 1.858 178.402 176.600 -0.094 0.000 1.048 8 K CA 1.445 57.664 56.287 -0.113 0.000 0.929 8 K CB -0.118 32.334 32.500 -0.080 0.000 0.713 8 K HN 0.256 nan 8.250 nan 0.000 0.439 9 K N 0.721 121.059 120.400 -0.102 0.000 2.097 9 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 9 K C 2.153 178.738 176.600 -0.024 0.000 1.049 9 K CA 1.241 57.494 56.287 -0.057 0.000 0.933 9 K CB -0.266 32.205 32.500 -0.047 0.000 0.717 9 K HN 0.306 nan 8.250 nan 0.000 0.442 10 I N 0.972 121.510 120.570 -0.053 0.000 2.202 10 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 10 I C 2.649 178.813 176.117 0.079 0.000 1.091 10 I CA 1.151 62.486 61.300 0.058 0.000 1.368 10 I CB -0.281 37.719 38.000 -0.000 0.000 1.058 10 I HN 0.248 nan 8.210 nan 0.000 0.410 11 E N 1.282 121.485 120.200 0.004 0.000 2.118 11 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 11 E C 1.985 178.594 176.600 0.016 0.000 0.992 11 E CA 1.560 57.973 56.400 0.022 0.000 0.804 11 E CB 0.070 29.764 29.700 -0.010 0.000 0.741 11 E HN 0.377 nan 8.360 nan 0.000 0.458 12 E N 0.375 120.570 120.200 -0.009 0.000 2.038 12 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 12 E C 1.882 178.463 176.600 -0.031 0.000 1.000 12 E CA 1.645 58.029 56.400 -0.027 0.000 0.803 12 E CB -0.114 29.565 29.700 -0.034 0.000 0.750 12 E HN 0.254 nan 8.360 nan 0.000 0.448 13 E N 0.414 120.613 120.200 -0.002 0.000 2.058 13 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 13 E C 1.843 178.466 176.600 0.039 0.000 0.997 13 E CA 1.532 57.930 56.400 -0.003 0.000 0.801 13 E CB -0.327 29.356 29.700 -0.028 0.000 0.746 13 E HN 0.351 nan 8.360 nan 0.000 0.450 14 I N 0.157 120.791 120.570 0.105 0.000 2.127 14 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 14 I C 2.391 178.542 176.117 0.057 0.000 1.075 14 I CA 1.147 62.564 61.300 0.194 0.000 1.334 14 I CB -0.356 37.779 38.000 0.225 0.000 1.040 14 I HN 0.146 nan 8.210 nan 0.000 0.405 15 L N 0.588 121.812 121.223 0.002 0.000 2.191 15 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 15 L C 2.001 178.788 176.870 -0.139 0.000 1.103 15 L CA 0.944 55.754 54.840 -0.050 0.000 0.769 15 L CB -0.692 41.342 42.059 -0.042 0.000 0.908 15 L HN 0.339 nan 8.230 nan 0.000 0.438 16 N N -0.707 117.858 118.700 -0.224 0.000 2.459 16 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 16 N C 0.828 175.917 175.510 -0.702 0.000 1.046 16 N CA 0.981 53.768 53.050 -0.437 0.000 0.904 16 N CB -0.048 38.134 38.487 -0.509 0.000 0.964 16 N HN 0.497 nan 8.380 nan 0.000 0.444 17 H N -1.527 117.321 119.070 -0.369 0.000 2.567 17 H HA 0.378 4.934 4.556 -0.000 0.000 0.267 17 H C -0.696 174.427 175.328 -0.341 0.000 1.148 17 H CA -0.197 55.521 56.048 -0.549 0.000 1.031 17 H CB 0.908 29.862 29.762 -1.346 0.000 1.691 17 H HN -0.197 nan 8.280 nan 0.000 0.588 18 V N 2.440 122.280 119.914 -0.124 0.000 2.487 18 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 18 V C -0.475 175.582 176.094 -0.061 0.000 1.028 18 V CA -0.723 61.549 62.300 -0.047 0.000 0.860 18 V CB 1.592 33.418 31.823 0.004 0.000 0.991 18 V HN 0.526 nan 8.190 nan 0.000 0.427 19 R N 2.669 123.140 120.500 -0.048 0.000 2.629 19 R HA 0.566 4.906 4.340 -0.000 0.000 0.266 19 R C -0.906 175.371 176.300 -0.039 0.000 1.051 19 R CA -0.924 55.147 56.100 -0.047 0.000 0.895 19 R CB 1.625 31.891 30.300 -0.057 0.000 1.246 19 R HN 0.507 nan 8.270 nan 0.000 0.459 20 E N 3.006 123.185 120.200 -0.034 0.000 2.481 20 E HA 0.036 4.386 4.350 -0.000 0.000 0.263 20 E C -1.787 174.794 176.600 -0.031 0.000 0.992 20 E CA -1.076 55.306 56.400 -0.031 0.000 0.938 20 E CB 0.454 30.139 29.700 -0.024 0.000 0.933 20 E HN 0.386 nan 8.360 nan 0.000 0.453 21 P HA -0.010 nan 4.420 nan 0.000 0.276 21 P C -0.764 176.525 177.300 -0.018 0.000 1.230 21 P CA -0.155 62.929 63.100 -0.027 0.000 0.776 21 P CB 0.668 32.350 31.700 -0.030 0.000 0.888 22 Q N 2.159 121.950 119.800 -0.016 0.000 2.297 22 Q HA 0.258 4.598 4.340 -0.000 0.000 0.267 22 Q C -0.043 175.953 176.000 -0.006 0.000 1.006 22 Q CA 0.222 56.018 55.803 -0.012 0.000 0.896 22 Q CB 0.560 29.291 28.738 -0.012 0.000 1.186 22 Q HN 0.404 nan 8.270 nan 0.000 0.392 23 I N 5.358 125.925 120.570 -0.005 0.000 2.418 23 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 23 I C -2.058 174.058 176.117 -0.002 0.000 1.008 23 I CA -2.473 58.827 61.300 0.000 0.000 1.104 23 I CB 1.186 39.187 38.000 0.003 0.000 1.264 23 I HN 0.258 nan 8.210 nan 0.000 0.438 24 P HA -0.038 nan 4.420 nan 0.000 0.264 24 P C -0.324 176.975 177.300 -0.002 0.000 1.179 24 P CA 0.082 63.182 63.100 0.001 0.000 0.763 24 P CB 0.483 32.187 31.700 0.007 0.000 0.806 25 D N 2.881 123.279 120.400 -0.004 0.000 2.416 25 D HA 0.199 4.839 4.640 -0.000 0.000 0.240 25 D C -0.054 176.244 176.300 -0.003 0.000 1.250 25 D CA 0.274 54.269 54.000 -0.008 0.000 0.967 25 D CB -0.315 40.479 40.800 -0.009 0.000 1.059 25 D HN 0.163 nan 8.370 nan 0.000 0.512 26 R N 2.309 122.808 120.500 -0.001 0.000 2.736 26 R HA 0.186 4.526 4.340 -0.000 0.000 0.250 26 R C -1.760 174.546 176.300 0.010 0.000 1.098 26 R CA -0.691 55.414 56.100 0.007 0.000 0.978 26 R CB 0.960 31.268 30.300 0.014 0.000 1.263 26 R HN 0.486 nan 8.270 nan 0.000 0.460 27 E N 2.693 122.903 120.200 0.017 0.000 2.343 27 E HA 0.578 4.928 4.350 -0.000 0.000 0.278 27 E C -1.464 175.165 176.600 0.049 0.000 0.910 27 E CA -0.999 55.416 56.400 0.024 0.000 0.757 27 E CB 2.500 32.203 29.700 0.005 0.000 1.218 27 E HN 0.173 nan 8.360 nan 0.000 0.435 28 V N 1.384 121.342 119.914 0.074 0.000 2.914 28 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 28 V C -0.452 175.715 176.094 0.123 0.000 1.084 28 V CA -1.121 61.258 62.300 0.131 0.000 0.963 28 V CB 1.900 33.876 31.823 0.254 0.000 1.025 28 V HN 0.786 nan 8.190 nan 0.000 0.432 29 N N 1.221 119.999 118.700 0.129 0.000 2.421 29 N HA 0.275 5.015 4.740 -0.000 0.000 0.285 29 N C 0.528 176.115 175.510 0.128 0.000 1.027 29 N CA -0.508 52.588 53.050 0.076 0.000 0.918 29 N CB 1.940 40.447 38.487 0.033 0.000 1.152 29 N HN 0.717 nan 8.380 nan 0.000 0.485 30 L N 4.540 125.758 121.223 -0.008 0.000 2.187 30 L HA -0.018 4.322 4.340 -0.000 0.000 0.213 30 L C 1.798 178.682 176.870 0.024 0.000 1.100 30 L CA 1.533 56.322 54.840 -0.085 0.000 0.765 30 L CB -0.159 41.593 42.059 -0.511 0.000 0.904 30 L HN 0.663 nan 8.230 nan 0.000 0.437 31 L N -0.850 120.382 121.223 0.016 0.000 2.551 31 L HA -0.111 4.229 4.340 -0.000 0.000 0.228 31 L C 1.145 178.005 176.870 -0.018 0.000 1.153 31 L CA 0.425 55.293 54.840 0.047 0.000 0.851 31 L CB -0.576 41.523 42.059 0.067 0.000 0.959 31 L HN 0.260 nan 8.230 nan 0.000 0.451 32 D N -0.451 119.895 120.400 -0.090 0.000 2.328 32 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 32 D C 0.478 176.387 176.300 -0.652 0.000 1.066 32 D CA 0.642 54.427 54.000 -0.358 0.000 0.861 32 D CB 0.349 40.866 40.800 -0.472 0.000 0.912 32 D HN 0.292 nan 8.370 nan 0.000 0.521 33 F N -0.549 119.371 119.950 -0.051 0.000 2.814 33 F HA 0.315 4.842 4.527 -0.000 0.000 0.326 33 F C 1.563 177.341 175.800 -0.036 0.000 1.159 33 F CA -0.485 57.486 58.000 -0.048 0.000 1.234 33 F CB 1.052 40.008 39.000 -0.074 0.000 1.016 33 F HN -0.049 nan 8.300 nan 0.000 0.510 34 G N 0.485 109.329 108.800 0.074 0.000 2.176 34 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.253 34 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.253 34 G C 0.497 175.442 174.900 0.075 0.000 0.979 34 G CA -0.106 45.030 45.100 0.060 0.000 0.641 34 G HN 0.701 nan 8.290 nan 0.000 0.530 35 A N -0.389 122.490 122.820 0.097 0.000 2.386 35 A HA 0.784 5.104 4.320 -0.000 0.000 0.248 35 A C 0.585 178.280 177.584 0.186 0.000 1.082 35 A CA 0.927 53.056 52.037 0.154 0.000 0.789 35 A CB 0.469 19.553 19.000 0.140 0.000 1.025 35 A HN 0.882 nan 8.150 nan 0.000 0.490 36 R N 0.286 120.883 120.500 0.161 0.000 2.564 36 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 36 R C 0.476 176.558 176.300 -0.363 0.000 1.031 36 R CA 0.181 56.276 56.100 -0.008 0.000 0.904 36 R CB 1.683 31.962 30.300 -0.035 0.000 1.199 36 R HN 0.848 nan 8.270 nan 0.000 0.443 37 G N 1.945 110.339 108.800 -0.676 0.000 3.424 37 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.263 37 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.263 37 G C 0.149 174.733 174.900 -0.526 0.000 1.310 37 G CA -0.090 44.291 45.100 -1.198 0.000 1.089 37 G HN 0.784 nan 8.290 nan 0.000 0.534 38 D N -1.000 119.204 120.400 -0.326 0.000 2.340 38 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 38 D C 1.707 177.917 176.300 -0.149 0.000 1.039 38 D CA 0.138 54.028 54.000 -0.183 0.000 0.866 38 D CB -0.389 40.341 40.800 -0.116 0.000 0.913 38 D HN 0.291 nan 8.370 nan 0.000 0.523 39 G N 0.587 109.278 108.800 -0.181 0.000 2.198 39 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 39 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 39 G C 0.940 175.797 174.900 -0.071 0.000 1.025 39 G CA 0.647 45.680 45.100 -0.112 0.000 0.769 39 G HN 0.496 nan 8.290 nan 0.000 0.507 40 R N -1.797 118.662 120.500 -0.068 0.000 2.716 40 R HA 0.126 4.466 4.340 -0.000 0.000 0.186 40 R C 0.695 176.980 176.300 -0.025 0.000 0.830 40 R CA 0.474 56.550 56.100 -0.041 0.000 1.059 40 R CB 0.124 30.400 30.300 -0.040 0.000 1.531 40 R HN 0.259 nan 8.270 nan 0.000 0.633 41 T N 2.112 116.651 114.554 -0.026 0.000 2.901 41 T HA 0.006 4.356 4.350 -0.000 0.000 0.301 41 T C -0.389 174.328 174.700 0.029 0.000 1.012 41 T CA 0.107 62.208 62.100 0.001 0.000 1.135 41 T CB 0.878 69.749 68.868 0.004 0.000 0.936 41 T HN -0.023 nan 8.240 nan 0.000 0.539 42 D N 1.769 122.191 120.400 0.035 0.000 2.344 42 D HA 0.092 4.732 4.640 -0.000 0.000 0.253 42 D C 0.263 176.615 176.300 0.086 0.000 1.255 42 D CA -0.698 53.333 54.000 0.052 0.000 0.894 42 D CB 0.144 40.964 40.800 0.033 0.000 1.067 42 D HN 0.541 nan 8.370 nan 0.000 0.492 43 C N 2.642 122.027 119.300 0.143 0.000 2.693 43 C HA 0.108 4.568 4.460 -0.000 0.000 0.286 43 C C 2.419 177.559 174.990 0.249 0.000 1.277 43 C CA -0.431 58.701 59.018 0.191 0.000 1.705 43 C CB -1.337 26.570 27.740 0.279 0.000 1.879 43 C HN 0.594 nan 8.230 nan 0.000 0.607 44 S N 1.732 117.537 115.700 0.174 0.000 2.368 44 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 44 S C 1.902 176.584 174.600 0.135 0.000 1.044 44 S CA 1.608 59.890 58.200 0.138 0.000 1.062 44 S CB -0.171 63.049 63.200 0.033 0.000 0.931 44 S HN 0.666 nan 8.310 nan 0.000 0.440 45 E N 0.993 121.245 120.200 0.087 0.000 2.208 45 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 45 E C 2.334 178.964 176.600 0.050 0.000 0.988 45 E CA 0.500 56.936 56.400 0.060 0.000 0.828 45 E CB -0.341 29.389 29.700 0.050 0.000 0.763 45 E HN 0.400 nan 8.360 nan 0.000 0.478 46 S N 0.809 116.539 115.700 0.051 0.000 2.359 46 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 46 S C 1.777 176.267 174.600 -0.182 0.000 1.035 46 S CA 1.056 59.239 58.200 -0.028 0.000 1.018 46 S CB -0.409 62.753 63.200 -0.063 0.000 0.876 46 S HN 0.190 nan 8.310 nan 0.000 0.448 47 F N 1.797 121.696 119.950 -0.084 0.000 2.095 47 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 47 F C 2.473 178.190 175.800 -0.138 0.000 1.104 47 F CA 1.251 59.181 58.000 -0.116 0.000 1.232 47 F CB -0.299 38.663 39.000 -0.065 0.000 0.987 47 F HN 0.080 nan 8.300 nan 0.000 0.475 48 K N 0.156 120.609 120.400 0.089 0.000 2.057 48 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 48 K C 2.388 178.950 176.600 -0.063 0.000 1.049 48 K CA 1.220 57.522 56.287 0.024 0.000 0.931 48 K CB -0.149 32.367 32.500 0.026 0.000 0.714 48 K HN 0.154 nan 8.250 nan 0.000 0.440 49 R N -0.238 120.187 120.500 -0.125 0.000 2.090 49 R HA -0.040 4.300 4.340 -0.000 0.000 0.228 49 R C 2.199 178.185 176.300 -0.523 0.000 1.110 49 R CA 1.040 57.027 56.100 -0.189 0.000 0.973 49 R CB -0.103 30.169 30.300 -0.046 0.000 0.869 49 R HN 0.197 nan 8.270 nan 0.000 0.440 50 A N 0.910 123.198 122.820 -0.886 0.000 1.898 50 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 50 A C 2.059 179.381 177.584 -0.437 0.000 1.181 50 A CA 1.122 52.465 52.037 -1.157 0.000 0.620 50 A CB -0.390 18.024 19.000 -0.977 0.000 0.819 50 A HN 0.243 nan 8.150 nan 0.000 0.442 51 I N -0.645 119.792 120.570 -0.222 0.000 2.252 51 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 51 I C 2.560 178.646 176.117 -0.053 0.000 1.102 51 I CA 1.738 62.996 61.300 -0.070 0.000 1.385 51 I CB -0.202 37.809 38.000 0.019 0.000 1.064 51 I HN 0.419 nan 8.210 nan 0.000 0.414 52 E N 1.351 121.512 120.200 -0.065 0.000 2.072 52 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 52 E C 1.899 178.488 176.600 -0.018 0.000 0.985 52 E CA 1.505 57.890 56.400 -0.025 0.000 0.801 52 E CB -0.085 29.609 29.700 -0.011 0.000 0.750 52 E HN 0.338 nan 8.360 nan 0.000 0.452 53 E N 0.046 120.219 120.200 -0.046 0.000 2.085 53 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 53 E C 2.034 178.651 176.600 0.028 0.000 0.994 53 E CA 1.404 57.819 56.400 0.025 0.000 0.801 53 E CB -0.375 29.389 29.700 0.106 0.000 0.743 53 E HN 0.398 nan 8.360 nan 0.000 0.453 54 L N -0.337 120.885 121.223 -0.003 0.000 2.027 54 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 54 L C 2.618 179.499 176.870 0.018 0.000 1.074 54 L CA 1.396 56.244 54.840 0.014 0.000 0.745 54 L CB -0.538 41.524 42.059 0.004 0.000 0.898 54 L HN 0.171 nan 8.230 nan 0.000 0.433 55 S N -0.351 115.357 115.700 0.013 0.000 2.382 55 S HA -0.247 4.223 4.470 -0.000 0.000 0.228 55 S C 2.078 176.691 174.600 0.022 0.000 1.027 55 S CA 1.466 59.678 58.200 0.020 0.000 0.991 55 S CB -0.107 63.106 63.200 0.021 0.000 0.823 55 S HN 0.256 nan 8.310 nan 0.000 0.469 56 K N 0.242 120.656 120.400 0.023 0.000 2.063 56 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 56 K C 2.202 178.818 176.600 0.026 0.000 1.048 56 K CA 1.717 58.020 56.287 0.026 0.000 0.928 56 K CB -0.149 32.370 32.500 0.032 0.000 0.713 56 K HN 0.490 nan 8.250 nan 0.000 0.442 57 Q N -1.700 118.117 119.800 0.027 0.000 2.389 57 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 57 Q C 0.747 176.759 176.000 0.020 0.000 0.944 57 Q CA 0.715 56.533 55.803 0.025 0.000 0.908 57 Q CB 0.770 29.526 28.738 0.029 0.000 1.002 57 Q HN 0.605 nan 8.270 nan 0.000 0.493 58 G N -0.905 107.908 108.800 0.020 0.000 2.164 58 G HA2 0.045 4.005 3.960 -0.000 0.000 0.154 58 G HA3 0.045 4.005 3.960 -0.000 0.000 0.154 58 G C 0.307 175.218 174.900 0.018 0.000 1.014 58 G CA -0.383 44.728 45.100 0.018 0.000 0.683 58 G HN 0.716 nan 8.290 nan 0.000 0.500 59 G N -1.765 107.047 108.800 0.020 0.000 2.434 59 G HA2 0.606 4.566 3.960 -0.000 0.000 0.671 59 G HA3 0.606 4.566 3.960 -0.000 0.000 0.671 59 G C 0.715 175.627 174.900 0.021 0.000 1.280 59 G CA 1.012 46.125 45.100 0.021 0.000 0.975 59 G HN 2.568 nan 8.290 nan 0.000 0.510 60 G N -1.301 107.512 108.800 0.022 0.000 2.339 60 G HA2 0.563 4.523 3.960 -0.000 0.000 0.275 60 G HA3 0.563 4.523 3.960 -0.000 0.000 0.275 60 G C -0.969 173.946 174.900 0.025 0.000 1.323 60 G CA -0.042 45.069 45.100 0.019 0.000 0.927 60 G HN 1.064 nan 8.290 nan 0.000 0.486 61 R N -0.360 120.152 120.500 0.020 0.000 2.346 61 R HA 0.587 4.926 4.340 -0.000 0.000 0.311 61 R C -0.886 175.440 176.300 0.043 0.000 0.983 61 R CA -0.739 55.378 56.100 0.029 0.000 0.880 61 R CB 1.967 32.261 30.300 -0.010 0.000 1.100 61 R HN 0.448 nan 8.270 nan 0.000 0.453 62 L N 4.977 126.238 121.223 0.064 0.000 2.262 62 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 62 L C -0.795 176.120 176.870 0.076 0.000 1.035 62 L CA -0.268 54.601 54.840 0.049 0.000 0.820 62 L CB 0.842 42.923 42.059 0.036 0.000 1.204 62 L HN 0.559 nan 8.230 nan 0.000 0.424 63 I N 5.997 126.601 120.570 0.057 0.000 2.312 63 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 63 I C -0.427 175.666 176.117 -0.040 0.000 1.031 63 I CA -0.492 60.858 61.300 0.083 0.000 1.293 63 I CB 1.276 39.337 38.000 0.100 0.000 1.403 63 I HN 0.287 nan 8.210 nan 0.000 0.484 64 V N 9.413 129.285 119.914 -0.071 0.000 2.304 64 V HA 0.279 4.398 4.120 -0.000 0.000 0.269 64 V C -1.827 174.198 176.094 -0.114 0.000 1.036 64 V CA -1.466 60.687 62.300 -0.245 0.000 0.840 64 V CB 0.576 32.273 31.823 -0.209 0.000 1.036 64 V HN 0.585 nan 8.190 nan 0.000 0.466 65 P HA 0.152 nan 4.420 nan 0.000 0.297 65 P C 0.032 177.467 177.300 0.225 0.000 1.303 65 P CA -0.581 62.576 63.100 0.095 0.000 0.753 65 P CB 0.706 32.475 31.700 0.115 0.000 1.281 66 E N -0.364 119.939 120.200 0.171 0.000 2.534 66 E HA 0.239 4.589 4.350 -0.000 0.000 0.264 66 E C 0.189 176.905 176.600 0.192 0.000 0.981 66 E CA 0.788 57.279 56.400 0.152 0.000 0.948 66 E CB -0.518 29.232 29.700 0.083 0.000 0.934 66 E HN 0.743 nan 8.360 nan 0.000 0.459 67 G N 1.042 109.899 108.800 0.094 0.000 2.354 67 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.582 67 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.582 67 G C -1.339 173.484 174.900 -0.128 0.000 1.316 67 G CA -0.418 44.612 45.100 -0.115 0.000 0.995 67 G HN 0.564 nan 8.290 nan 0.000 0.573 68 V N 0.422 120.154 119.914 -0.303 0.000 2.384 68 V HA 0.662 4.782 4.120 -0.000 0.000 0.287 68 V C -0.628 175.258 176.094 -0.346 0.000 1.020 68 V CA -0.428 61.768 62.300 -0.172 0.000 0.850 68 V CB 1.068 32.836 31.823 -0.091 0.000 0.987 68 V HN 0.576 nan 8.190 nan 0.000 0.436 69 F N 4.907 124.866 119.950 0.015 0.000 2.375 69 F HA 0.524 5.051 4.527 -0.000 0.000 0.361 69 F C 0.201 176.003 175.800 0.005 0.000 1.117 69 F CA -0.522 57.500 58.000 0.037 0.000 1.037 69 F CB 1.245 40.307 39.000 0.104 0.000 1.192 69 F HN 0.216 nan 8.300 nan 0.000 0.452 70 L N 3.225 124.516 121.223 0.112 0.000 2.331 70 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 70 L C 0.341 177.249 176.870 0.064 0.000 1.106 70 L CA 0.017 54.880 54.840 0.039 0.000 0.824 70 L CB 1.376 43.443 42.059 0.012 0.000 1.142 70 L HN 0.645 nan 8.230 nan 0.000 0.443 71 T N 1.595 116.124 114.554 -0.041 0.000 2.840 71 T HA 0.525 4.875 4.350 -0.000 0.000 0.317 71 T C -0.030 174.639 174.700 -0.051 0.000 1.401 71 T CA -0.071 62.001 62.100 -0.047 0.000 1.028 71 T CB 1.565 70.361 68.868 -0.121 0.000 1.317 71 T HN 0.707 nan 8.240 nan 0.000 0.495 72 G N 2.119 110.882 108.800 -0.062 0.000 2.516 72 G HA2 0.615 4.575 3.960 -0.000 0.000 0.276 72 G HA3 0.615 4.575 3.960 -0.000 0.000 0.276 72 G C -2.364 172.505 174.900 -0.052 0.000 1.390 72 G CA -1.079 43.918 45.100 -0.172 0.000 1.050 72 G HN 0.695 nan 8.290 nan 0.000 0.519 73 P HA 0.137 nan 4.420 nan 0.000 0.267 73 P C -0.611 176.688 177.300 -0.001 0.000 1.200 73 P CA 0.358 63.463 63.100 0.008 0.000 0.772 73 P CB 0.935 32.597 31.700 -0.064 0.000 0.855 74 I N 3.137 123.793 120.570 0.144 0.000 2.354 74 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 74 I C 0.785 177.062 176.117 0.268 0.000 0.989 74 I CA -0.556 60.783 61.300 0.066 0.000 1.188 74 I CB 0.577 38.543 38.000 -0.056 0.000 1.342 74 I HN 0.314 nan 8.210 nan 0.000 0.457 75 H N 6.863 125.985 119.070 0.086 0.000 2.641 75 H HA 0.420 4.976 4.556 -0.000 0.000 0.295 75 H C -0.488 174.882 175.328 0.071 0.000 1.070 75 H CA -0.889 55.225 56.048 0.111 0.000 1.257 75 H CB 1.111 30.956 29.762 0.139 0.000 1.393 75 H HN 0.368 nan 8.280 nan 0.000 0.464 76 L N 3.342 124.649 121.223 0.140 0.000 2.466 76 L HA 0.286 4.626 4.340 -0.000 0.000 0.257 76 L C 0.316 177.222 176.870 0.060 0.000 1.189 76 L CA -0.090 54.807 54.840 0.095 0.000 0.813 76 L CB 0.612 42.727 42.059 0.092 0.000 1.118 76 L HN 0.514 nan 8.230 nan 0.000 0.471 77 K N -0.044 120.393 120.400 0.062 0.000 2.378 77 K HA 0.428 4.748 4.320 -0.000 0.000 0.244 77 K C -0.747 175.879 176.600 0.045 0.000 1.039 77 K CA -0.903 55.409 56.287 0.042 0.000 0.863 77 K CB 1.822 34.348 32.500 0.043 0.000 1.326 77 K HN 0.436 nan 8.250 nan 0.000 0.460 78 S N 2.216 117.936 115.700 0.033 0.000 2.558 78 S HA -0.025 4.445 4.470 -0.000 0.000 0.288 78 S C 0.278 174.898 174.600 0.033 0.000 1.318 78 S CA 0.181 58.400 58.200 0.032 0.000 1.056 78 S CB -0.129 63.085 63.200 0.022 0.000 0.853 78 S HN 0.764 nan 8.310 nan 0.000 0.505 79 N N -0.156 118.563 118.700 0.031 0.000 2.829 79 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 79 N C -1.007 174.524 175.510 0.034 0.000 1.090 79 N CA 0.622 53.688 53.050 0.026 0.000 0.781 79 N CB -1.034 37.465 38.487 0.020 0.000 1.124 79 N HN 0.368 nan 8.380 nan 0.000 0.559 80 I N 1.167 121.766 120.570 0.050 0.000 2.378 80 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 80 I C 0.656 176.820 176.117 0.078 0.000 0.992 80 I CA -0.392 60.945 61.300 0.061 0.000 1.154 80 I CB 1.733 39.775 38.000 0.070 0.000 1.315 80 I HN 0.029 nan 8.210 nan 0.000 0.448 81 E N 6.079 126.324 120.200 0.074 0.000 2.113 81 E HA 0.299 4.649 4.350 -0.000 0.000 0.273 81 E C -1.392 175.280 176.600 0.121 0.000 0.924 81 E CA -0.838 55.618 56.400 0.093 0.000 0.764 81 E CB 1.701 31.442 29.700 0.069 0.000 1.104 81 E HN 0.401 nan 8.360 nan 0.000 0.406 82 L N 6.017 127.327 121.223 0.146 0.000 2.282 82 L HA 0.224 4.563 4.340 -0.000 0.000 0.287 82 L C -1.004 175.972 176.870 0.176 0.000 1.075 82 L CA -0.258 54.679 54.840 0.161 0.000 0.839 82 L CB 0.200 42.359 42.059 0.167 0.000 1.219 82 L HN 0.539 nan 8.230 nan 0.000 0.434 83 H N 3.867 122.975 119.070 0.063 0.000 2.690 83 H HA 0.493 5.049 4.556 -0.000 0.000 0.289 83 H C -1.142 174.213 175.328 0.045 0.000 1.089 83 H CA -0.503 55.574 56.048 0.047 0.000 1.299 83 H CB 0.697 30.478 29.762 0.032 0.000 1.405 83 H HN 0.377 nan 8.280 nan 0.000 0.463 84 V N 7.264 127.030 119.914 -0.247 0.000 2.318 84 V HA 0.174 4.294 4.120 -0.000 0.000 0.271 84 V C 0.810 176.762 176.094 -0.236 0.000 1.030 84 V CA -0.437 61.770 62.300 -0.155 0.000 0.844 84 V CB 1.146 32.954 31.823 -0.025 0.000 1.015 84 V HN 0.862 nan 8.190 nan 0.000 0.460 85 K N 2.941 123.241 120.400 -0.166 0.000 2.214 85 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 85 K C 1.482 178.088 176.600 0.011 0.000 1.049 85 K CA 0.711 56.944 56.287 -0.090 0.000 0.978 85 K CB 0.308 32.785 32.500 -0.037 0.000 0.842 85 K HN 0.771 nan 8.250 nan 0.000 0.474 86 G N 0.470 109.316 108.800 0.077 0.000 2.666 86 G HA2 0.128 4.088 3.960 -0.000 0.000 0.207 86 G HA3 0.128 4.088 3.960 -0.000 0.000 0.207 86 G C -0.519 174.466 174.900 0.142 0.000 1.481 86 G CA -0.259 44.931 45.100 0.151 0.000 1.071 86 G HN 0.013 nan 8.290 nan 0.000 0.572 87 T N 0.559 115.231 114.554 0.196 0.000 2.797 87 T HA 0.492 4.842 4.350 -0.000 0.000 0.279 87 T C -0.231 174.601 174.700 0.220 0.000 0.991 87 T CA -0.047 62.149 62.100 0.161 0.000 0.979 87 T CB 1.296 70.229 68.868 0.108 0.000 0.943 87 T HN 0.247 nan 8.240 nan 0.000 0.444 88 I N 3.439 124.094 120.570 0.142 0.000 2.297 88 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 88 I C 0.361 176.420 176.117 -0.097 0.000 1.033 88 I CA -0.493 60.815 61.300 0.013 0.000 1.253 88 I CB 0.813 38.744 38.000 -0.116 0.000 1.396 88 I HN 0.299 nan 8.210 nan 0.000 0.476 89 K N 7.369 127.699 120.400 -0.117 0.000 2.293 89 K HA 0.441 4.760 4.320 -0.000 0.000 0.267 89 K C -1.106 175.397 176.600 -0.162 0.000 1.010 89 K CA -0.543 55.712 56.287 -0.054 0.000 0.875 89 K CB 0.797 33.302 32.500 0.010 0.000 1.106 89 K HN 0.246 nan 8.250 nan 0.000 0.450 90 F N 4.738 124.713 119.950 0.043 0.000 2.427 90 F HA 0.268 4.795 4.527 -0.000 0.000 0.352 90 F C 0.687 176.517 175.800 0.049 0.000 1.100 90 F CA -0.557 57.466 58.000 0.038 0.000 1.191 90 F CB 0.620 39.624 39.000 0.007 0.000 1.128 90 F HN 0.313 nan 8.300 nan 0.000 0.533 91 I N 6.375 127.072 120.570 0.211 0.000 2.505 91 I HA 0.096 4.265 4.170 -0.000 0.000 0.287 91 I C -1.650 174.604 176.117 0.228 0.000 1.104 91 I CA -1.545 59.831 61.300 0.125 0.000 1.387 91 I CB 0.481 38.515 38.000 0.056 0.000 1.404 91 I HN 0.362 nan 8.210 nan 0.000 0.528 92 P HA 0.069 nan 4.420 nan 0.000 0.220 92 P C -0.690 176.490 177.300 -0.199 0.000 1.778 92 P CA -0.032 63.041 63.100 -0.045 0.000 0.912 92 P CB -0.049 31.457 31.700 -0.323 0.000 1.861 93 D N 1.381 121.800 120.400 0.031 0.000 2.392 93 D HA 0.217 4.857 4.640 -0.000 0.000 0.228 93 D C -1.690 174.670 176.300 0.101 0.000 1.074 93 D CA -2.503 51.482 54.000 -0.025 0.000 0.838 93 D CB 1.809 42.624 40.800 0.025 0.000 1.067 93 D HN -0.089 nan 8.370 nan 0.000 0.511 94 P HA -0.153 nan 4.420 nan 0.000 0.216 94 P C 1.071 178.544 177.300 0.288 0.000 1.150 94 P CA 0.923 63.954 63.100 -0.115 0.000 0.843 94 P CB 0.489 31.964 31.700 -0.375 0.000 0.787 95 E N -0.134 120.202 120.200 0.226 0.000 2.147 95 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 95 E C 1.911 178.628 176.600 0.196 0.000 1.005 95 E CA 1.288 57.825 56.400 0.228 0.000 0.810 95 E CB -0.399 29.376 29.700 0.126 0.000 0.736 95 E HN 0.133 nan 8.360 nan 0.000 0.460 96 R N -1.195 119.387 120.500 0.137 0.000 2.285 96 R HA -0.112 4.228 4.340 -0.000 0.000 0.213 96 R C 0.762 176.921 176.300 -0.235 0.000 1.068 96 R CA 0.907 56.952 56.100 -0.092 0.000 1.004 96 R CB -0.043 30.113 30.300 -0.240 0.000 0.873 96 R HN 0.336 nan 8.270 nan 0.000 0.467 97 Y N -0.160 120.256 120.300 0.193 0.000 2.658 97 Y HA 0.283 4.833 4.550 -0.000 0.000 0.276 97 Y C 0.195 176.268 175.900 0.289 0.000 1.167 97 Y CA -0.340 57.899 58.100 0.232 0.000 1.230 97 Y CB 0.441 39.063 38.460 0.269 0.000 1.144 97 Y HN -0.128 nan 8.280 nan 0.000 0.529 98 L N 1.247 122.646 121.223 0.293 0.000 2.319 98 L HA 0.542 4.882 4.340 -0.000 0.000 0.267 98 L C -1.964 174.964 176.870 0.098 0.000 1.011 98 L CA -2.269 52.683 54.840 0.187 0.000 0.818 98 L CB 1.172 43.337 42.059 0.176 0.000 1.316 98 L HN -0.051 nan 8.230 nan 0.000 0.432 99 P HA 0.092 nan 4.420 nan 0.000 0.271 99 P C -0.665 176.682 177.300 0.078 0.000 1.233 99 P CA -0.402 62.739 63.100 0.068 0.000 0.789 99 P CB 0.523 32.257 31.700 0.057 0.000 0.951 100 V N -0.244 119.699 119.914 0.049 0.000 2.788 100 V HA 0.256 4.376 4.120 -0.000 0.000 0.307 100 V C 0.498 176.673 176.094 0.135 0.000 1.069 100 V CA -0.411 61.927 62.300 0.062 0.000 1.173 100 V CB 0.049 31.917 31.823 0.075 0.000 0.925 100 V HN 0.480 nan 8.190 nan 0.000 0.492 101 V N 2.190 122.107 119.914 0.005 0.000 3.074 101 V HA 0.715 4.835 4.120 -0.000 0.000 0.314 101 V C -0.152 175.655 176.094 -0.478 0.000 1.117 101 V CA -1.353 60.875 62.300 -0.121 0.000 1.014 101 V CB 1.639 33.228 31.823 -0.390 0.000 1.057 101 V HN 1.118 nan 8.190 nan 0.000 0.438 102 L N 2.662 123.467 121.223 -0.696 0.000 2.534 102 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 102 L C 0.248 176.662 176.870 -0.761 0.000 1.178 102 L CA 1.899 56.117 54.840 -1.037 0.000 0.907 102 L CB -0.006 41.592 42.059 -0.769 0.000 1.164 102 L HN 1.249 nan 8.230 nan 0.000 0.482 103 T N 4.843 119.005 114.554 -0.654 0.000 2.612 103 T HA 0.583 4.933 4.350 -0.000 0.000 0.296 103 T C -1.325 173.325 174.700 -0.083 0.000 1.148 103 T CA -0.750 61.143 62.100 -0.345 0.000 1.077 103 T CB 0.926 69.672 68.868 -0.202 0.000 1.591 103 T HN 0.703 nan 8.240 nan 0.000 0.479 104 R N 0.139 120.693 120.500 0.090 0.000 2.626 104 R HA 0.623 4.963 4.340 -0.000 0.000 0.274 104 R C -2.180 174.160 176.300 0.067 0.000 1.031 104 R CA -0.637 55.545 56.100 0.137 0.000 0.898 104 R CB 1.703 32.164 30.300 0.268 0.000 1.222 104 R HN 0.539 nan 8.270 nan 0.000 0.455 105 F N 2.963 122.827 119.950 -0.145 0.000 2.499 105 F HA 0.253 4.780 4.527 -0.000 0.000 0.333 105 F C -0.182 175.477 175.800 -0.236 0.000 1.138 105 F CA -0.255 57.581 58.000 -0.273 0.000 0.945 105 F CB 1.320 40.157 39.000 -0.271 0.000 1.181 105 F HN 0.729 nan 8.300 nan 0.000 0.435 106 E N 4.226 123.981 120.200 -0.741 0.000 2.199 106 E HA -0.258 4.092 4.350 -0.000 0.000 0.208 106 E C 1.044 177.646 176.600 0.003 0.000 1.310 106 E CA 0.925 57.140 56.400 -0.308 0.000 0.709 106 E CB -1.239 28.322 29.700 -0.231 0.000 1.127 106 E HN 1.220 nan 8.360 nan 0.000 0.354 107 G N -0.454 108.377 108.800 0.052 0.000 2.176 107 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 107 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 107 G C 0.222 175.164 174.900 0.071 0.000 0.979 107 G CA 0.243 45.400 45.100 0.094 0.000 0.641 107 G HN 0.391 nan 8.290 nan 0.000 0.530 108 I N 1.137 121.749 120.570 0.069 0.000 2.436 108 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 108 I C 0.296 176.456 176.117 0.072 0.000 1.010 108 I CA -0.873 60.466 61.300 0.065 0.000 1.098 108 I CB 1.655 39.688 38.000 0.054 0.000 1.266 108 I HN 0.048 nan 8.210 nan 0.000 0.434 109 E N 6.731 126.978 120.200 0.078 0.000 2.392 109 E HA 0.494 4.844 4.350 -0.000 0.000 0.264 109 E C -0.728 175.897 176.600 0.042 0.000 1.024 109 E CA -0.072 56.368 56.400 0.068 0.000 0.903 109 E CB 1.234 30.985 29.700 0.084 0.000 0.963 109 E HN 0.451 nan 8.360 nan 0.000 0.432 110 L N -0.744 120.469 121.223 -0.017 0.000 2.892 110 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 110 L C -1.642 175.178 176.870 -0.084 0.000 1.058 110 L CA -1.161 53.708 54.840 0.049 0.000 0.923 110 L CB 1.125 43.214 42.059 0.050 0.000 1.518 110 L HN 0.375 nan 8.230 nan 0.000 0.402 111 Y N 1.333 121.651 120.300 0.029 0.000 2.335 111 Y HA 0.649 5.199 4.550 -0.000 0.000 0.339 111 Y C 0.172 176.066 175.900 -0.009 0.000 0.987 111 Y CA 0.217 58.303 58.100 -0.023 0.000 1.140 111 Y CB 1.613 40.049 38.460 -0.041 0.000 1.173 111 Y HN 0.723 nan 8.280 nan 0.000 0.486 112 N N 0.330 119.036 118.700 0.011 0.000 3.106 112 N HA 0.279 5.019 4.740 -0.000 0.000 0.253 112 N C -1.743 173.736 175.510 -0.050 0.000 1.506 112 N CA -1.003 52.023 53.050 -0.041 0.000 0.876 112 N CB 0.694 39.166 38.487 -0.025 0.000 1.452 112 N HN 0.275 nan 8.380 nan 0.000 0.542 113 Y N 0.616 120.964 120.300 0.080 0.000 2.987 113 Y HA -0.024 4.526 4.550 -0.000 0.000 0.339 113 Y C 1.400 177.292 175.900 -0.013 0.000 1.272 113 Y CA 0.843 59.005 58.100 0.104 0.000 1.562 113 Y CB 0.063 38.625 38.460 0.170 0.000 1.253 113 Y HN 0.325 nan 8.280 nan 0.000 0.604 114 S N 5.193 121.017 115.700 0.206 0.000 2.552 114 S HA 0.142 4.612 4.470 -0.000 0.000 0.289 114 S C -2.313 172.287 174.600 -0.000 0.000 1.304 114 S CA -1.311 56.892 58.200 0.007 0.000 1.063 114 S CB 0.231 63.537 63.200 0.176 0.000 0.848 114 S HN 0.330 nan 8.310 nan 0.000 0.499 115 P HA 0.052 nan 4.420 nan 0.000 0.269 115 P C 0.863 178.135 177.300 -0.048 0.000 1.217 115 P CA -0.168 62.867 63.100 -0.107 0.000 0.783 115 P CB 0.342 32.044 31.700 0.004 0.000 0.898 116 L N 0.350 121.422 121.223 -0.252 0.000 2.093 116 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 116 L C 0.654 177.377 176.870 -0.244 0.000 1.085 116 L CA 1.235 55.795 54.840 -0.468 0.000 0.755 116 L CB -0.501 40.713 42.059 -1.408 0.000 0.904 116 L HN 0.133 nan 8.230 nan 0.000 0.435 117 V N -0.743 119.137 119.914 -0.057 0.000 2.444 117 V HA 0.352 4.471 4.120 -0.000 0.000 0.294 117 V C -1.281 174.844 176.094 0.051 0.000 1.022 117 V CA -0.665 61.677 62.300 0.071 0.000 0.850 117 V CB 1.636 33.505 31.823 0.076 0.000 0.992 117 V HN 0.038 nan 8.190 nan 0.000 0.426 118 Y N 3.647 123.909 120.300 -0.063 0.000 2.421 118 Y HA 0.795 5.345 4.550 -0.000 0.000 0.339 118 Y C -0.303 175.492 175.900 -0.175 0.000 0.996 118 Y CA -0.807 57.199 58.100 -0.157 0.000 1.046 118 Y CB 1.959 40.325 38.460 -0.156 0.000 1.226 118 Y HN 0.766 nan 8.280 nan 0.000 0.445 119 A N 6.062 128.497 122.820 -0.641 0.000 2.374 119 A HA 0.721 5.041 4.320 -0.000 0.000 0.305 119 A C -2.440 174.752 177.584 -0.655 0.000 1.053 119 A CA -0.623 51.110 52.037 -0.507 0.000 0.726 119 A CB 1.289 20.239 19.000 -0.083 0.000 1.229 119 A HN 0.753 nan 8.150 nan 0.000 0.431 120 L N 1.780 122.659 121.223 -0.574 0.000 2.356 120 L HA 0.644 4.984 4.340 -0.000 0.000 0.277 120 L C -0.388 176.412 176.870 -0.115 0.000 0.996 120 L CA 0.245 54.880 54.840 -0.343 0.000 0.822 120 L CB 1.132 42.971 42.059 -0.368 0.000 1.256 120 L HN 0.800 nan 8.230 nan 0.000 0.413 121 D N 2.487 122.876 120.400 -0.019 0.000 2.837 121 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 121 D C -0.358 175.944 176.300 0.004 0.000 1.152 121 D CA 0.937 54.944 54.000 0.011 0.000 0.736 121 D CB -1.331 39.480 40.800 0.017 0.000 1.084 121 D HN 0.544 nan 8.370 nan 0.000 0.429 122 C N 0.296 119.598 119.300 0.004 0.000 2.349 122 C HA 0.650 5.110 4.460 -0.000 0.000 0.361 122 C C 0.797 175.800 174.990 0.021 0.000 1.189 122 C CA -0.597 58.430 59.018 0.015 0.000 2.155 122 C CB 1.995 29.750 27.740 0.025 0.000 2.336 122 C HN 0.275 nan 8.230 nan 0.000 0.540 123 E N 0.983 121.194 120.200 0.018 0.000 2.293 123 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 123 E C -1.138 175.466 176.600 0.007 0.000 0.879 123 E CA -0.374 56.030 56.400 0.007 0.000 0.756 123 E CB 0.803 30.507 29.700 0.007 0.000 1.208 123 E HN 0.753 nan 8.360 nan 0.000 0.428 124 N N 1.301 119.996 118.700 -0.009 0.000 2.648 124 N HA -0.132 4.608 4.740 -0.000 0.000 0.265 124 N C -1.451 174.064 175.510 0.008 0.000 1.100 124 N CA 0.697 53.741 53.050 -0.009 0.000 0.715 124 N CB -1.216 37.270 38.487 -0.002 0.000 0.881 124 N HN 0.187 nan 8.380 nan 0.000 0.548 125 V N -0.190 119.723 119.914 -0.001 0.000 2.540 125 V HA 0.913 5.033 4.120 -0.000 0.000 0.302 125 V C 0.233 176.346 176.094 0.032 0.000 1.035 125 V CA -0.685 61.650 62.300 0.058 0.000 0.873 125 V CB 2.090 34.006 31.823 0.155 0.000 0.992 125 V HN 0.592 nan 8.190 nan 0.000 0.428 126 A N 5.246 128.119 122.820 0.089 0.000 2.475 126 A HA 0.941 5.261 4.320 -0.000 0.000 0.301 126 A C -1.199 176.474 177.584 0.149 0.000 1.059 126 A CA -0.531 51.555 52.037 0.081 0.000 0.710 126 A CB 1.453 20.482 19.000 0.048 0.000 1.288 126 A HN 0.738 nan 8.150 nan 0.000 0.408 127 I N 2.294 122.958 120.570 0.156 0.000 2.410 127 I HA 0.498 4.668 4.170 -0.000 0.000 0.286 127 I C 0.355 176.540 176.117 0.114 0.000 1.009 127 I CA -0.177 61.217 61.300 0.156 0.000 1.111 127 I CB 2.177 40.289 38.000 0.186 0.000 1.262 127 I HN 0.850 nan 8.210 nan 0.000 0.443 128 T N 1.868 116.498 114.554 0.127 0.000 2.831 128 T HA 0.966 5.316 4.350 -0.000 0.000 0.287 128 T C 0.005 174.742 174.700 0.062 0.000 1.070 128 T CA -0.367 61.814 62.100 0.135 0.000 1.010 128 T CB 2.047 71.046 68.868 0.218 0.000 1.264 128 T HN 1.153 nan 8.240 nan 0.000 0.532 129 G N 0.217 109.042 108.800 0.040 0.000 2.603 129 G HA2 0.176 4.136 3.960 -0.000 0.000 0.686 129 G HA3 0.176 4.136 3.960 -0.000 0.000 0.686 129 G C 0.195 175.047 174.900 -0.079 0.000 1.286 129 G CA 0.223 45.220 45.100 -0.172 0.000 0.871 129 G HN 1.981 nan 8.290 nan 0.000 0.568 130 S N -0.528 115.122 115.700 -0.084 0.000 2.601 130 S HA 0.607 5.077 4.470 -0.000 0.000 0.244 130 S C 1.172 175.754 174.600 -0.030 0.000 1.001 130 S CA 0.864 59.042 58.200 -0.035 0.000 0.984 130 S CB 0.528 63.721 63.200 -0.012 0.000 0.842 130 S HN 1.942 nan 8.310 nan 0.000 0.474 131 G N 0.865 109.639 108.800 -0.043 0.000 2.509 131 G HA2 0.600 4.560 3.960 -0.000 0.000 0.269 131 G HA3 0.600 4.560 3.960 -0.000 0.000 0.269 131 G C -0.937 173.972 174.900 0.015 0.000 1.416 131 G CA -0.657 44.439 45.100 -0.006 0.000 1.052 131 G HN 0.367 nan 8.290 nan 0.000 0.542 132 V N 0.067 120.010 119.914 0.048 0.000 2.604 132 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 132 V C -0.330 175.832 176.094 0.113 0.000 1.043 132 V CA -0.530 61.810 62.300 0.067 0.000 0.888 132 V CB 1.645 33.513 31.823 0.075 0.000 0.995 132 V HN 0.485 nan 8.190 nan 0.000 0.429 133 L N 3.787 125.086 121.223 0.127 0.000 2.280 133 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 133 L C -0.749 176.378 176.870 0.429 0.000 1.023 133 L CA -0.278 54.737 54.840 0.291 0.000 0.819 133 L CB 1.399 43.562 42.059 0.172 0.000 1.212 133 L HN 0.586 nan 8.230 nan 0.000 0.420 134 D N 2.346 123.052 120.400 0.511 0.000 2.461 134 D HA 0.266 4.906 4.640 -0.000 0.000 0.240 134 D C 0.972 177.548 176.300 0.459 0.000 1.094 134 D CA -0.442 53.805 54.000 0.412 0.000 0.868 134 D CB 2.033 42.961 40.800 0.215 0.000 1.062 134 D HN 0.586 nan 8.370 nan 0.000 0.530 135 G N 1.372 110.380 108.800 0.346 0.000 2.679 135 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.212 135 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.212 135 G C 0.830 175.704 174.900 -0.044 0.000 1.137 135 G CA 0.359 45.352 45.100 -0.177 0.000 0.787 135 G HN 0.579 nan 8.290 nan 0.000 0.534 136 S N -1.719 113.995 115.700 0.023 0.000 3.380 136 S HA -0.196 4.274 4.470 -0.000 0.000 0.300 136 S C 0.965 175.476 174.600 -0.149 0.000 1.255 136 S CA 0.331 58.495 58.200 -0.060 0.000 0.963 136 S CB -1.750 61.408 63.200 -0.071 0.000 1.106 136 S HN 1.334 nan 8.310 nan 0.000 0.629 137 A N 1.271 123.975 122.820 -0.193 0.000 2.388 137 A HA 0.573 4.893 4.320 -0.000 0.000 0.257 137 A C 0.447 177.438 177.584 -0.988 0.000 1.095 137 A CA 0.455 52.201 52.037 -0.485 0.000 0.791 137 A CB 0.397 19.068 19.000 -0.547 0.000 1.029 137 A HN 0.609 nan 8.150 nan 0.000 0.489 138 D N 0.038 119.799 120.400 -1.066 0.000 2.970 138 D HA 0.121 4.761 4.640 -0.000 0.000 0.344 138 D C -0.093 176.039 176.300 -0.281 0.000 1.365 138 D CA -0.631 52.846 54.000 -0.871 0.000 0.910 138 D CB -0.209 40.438 40.800 -0.255 0.000 1.445 138 D HN 0.151 nan 8.370 nan 0.000 0.532 139 N N -0.351 118.428 118.700 0.132 0.000 2.573 139 N HA -0.031 4.709 4.740 -0.000 0.000 0.187 139 N C 0.467 176.024 175.510 0.079 0.000 1.107 139 N CA 0.749 53.961 53.050 0.270 0.000 0.918 139 N CB 0.037 38.682 38.487 0.264 0.000 0.966 139 N HN 0.404 nan 8.380 nan 0.000 0.448 140 E N -0.670 119.478 120.200 -0.087 0.000 2.473 140 E HA 0.086 4.436 4.350 -0.000 0.000 0.204 140 E C -0.302 175.868 176.600 -0.717 0.000 0.994 140 E CA 0.182 56.369 56.400 -0.355 0.000 0.945 140 E CB 0.231 29.673 29.700 -0.431 0.000 0.990 140 E HN 0.450 nan 8.360 nan 0.000 0.493 141 H N -1.332 117.590 119.070 -0.247 0.000 2.744 141 H HA 0.234 4.790 4.556 -0.000 0.000 0.339 141 H C -0.643 174.419 175.328 -0.442 0.000 1.004 141 H CA -0.862 54.914 56.048 -0.453 0.000 1.257 141 H CB 0.726 30.218 29.762 -0.450 0.000 1.552 141 H HN -0.059 nan 8.280 nan 0.000 0.522 142 W N -0.247 120.749 121.300 -0.506 0.000 0.692 142 W HA -0.404 4.256 4.660 -0.000 0.000 0.217 142 W C 0.929 177.328 176.519 -0.199 0.000 0.920 142 W CA 1.192 58.154 57.345 -0.637 0.000 0.374 142 W CB -1.229 27.947 29.460 -0.472 0.000 1.907 142 W HN 0.554 nan 8.180 nan 0.000 1.212 143 W N -0.279 121.072 121.300 0.084 0.000 2.363 143 W HA -0.038 4.622 4.660 -0.000 0.000 0.296 143 W C -0.432 176.221 176.519 0.224 0.000 1.212 143 W CA 1.695 59.117 57.345 0.128 0.000 1.260 143 W CB -2.718 26.821 29.460 0.131 0.000 1.131 143 W HN -0.012 nan 8.180 nan 0.000 0.530 144 P HA -0.192 nan 4.420 nan 0.000 0.220 144 P C 1.267 178.961 177.300 0.656 0.000 1.144 144 P CA 1.784 65.191 63.100 0.512 0.000 0.800 144 P CB -0.361 31.571 31.700 0.386 0.000 0.772 145 W N 0.381 121.880 121.300 0.333 0.000 2.421 145 W HA -0.066 4.594 4.660 -0.000 0.000 0.270 145 W C 2.212 178.839 176.519 0.181 0.000 1.233 145 W CA 0.717 58.235 57.345 0.288 0.000 1.226 145 W CB -1.240 28.433 29.460 0.355 0.000 1.121 145 W HN 0.000 nan 8.180 nan 0.000 0.579 146 K N 0.401 121.031 120.400 0.383 0.000 2.097 146 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 146 K C 1.764 178.364 176.600 0.000 0.000 1.049 146 K CA 2.113 58.513 56.287 0.188 0.000 0.933 146 K CB -0.589 31.993 32.500 0.137 0.000 0.717 146 K HN 0.086 nan 8.250 nan 0.000 0.442 147 G N -0.211 108.530 108.800 -0.098 0.000 2.148 147 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 147 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 147 G C -0.487 174.152 174.900 -0.435 0.000 0.993 147 G CA 0.176 44.840 45.100 -0.727 0.000 0.661 147 G HN 0.301 nan 8.290 nan 0.000 0.518 148 K N 0.431 120.871 120.400 0.066 0.000 2.185 148 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 148 K C 1.243 178.057 176.600 0.357 0.000 0.987 148 K CA -0.732 55.677 56.287 0.204 0.000 0.865 148 K CB 1.202 33.877 32.500 0.291 0.000 1.090 148 K HN 0.081 nan 8.250 nan 0.000 0.450 149 K N 1.451 122.037 120.400 0.309 0.000 2.057 149 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 149 K C 0.946 177.622 176.600 0.127 0.000 1.050 149 K CA 1.564 58.013 56.287 0.270 0.000 0.935 149 K CB 0.083 32.708 32.500 0.209 0.000 0.715 149 K HN 0.670 nan 8.250 nan 0.000 0.439 150 D N 0.233 120.629 120.400 -0.007 0.000 2.351 150 D HA -0.156 4.484 4.640 -0.000 0.000 0.216 150 D C 0.684 176.759 176.300 -0.375 0.000 0.968 150 D CA 0.846 54.707 54.000 -0.230 0.000 0.899 150 D CB -0.116 40.447 40.800 -0.394 0.000 0.907 150 D HN 0.187 nan 8.370 nan 0.000 0.514 151 F N -0.064 119.985 119.950 0.165 0.000 2.791 151 F HA 0.422 4.949 4.527 -0.000 0.000 0.308 151 F C 1.752 177.733 175.800 0.303 0.000 1.138 151 F CA -0.368 57.767 58.000 0.226 0.000 1.294 151 F CB 1.101 40.180 39.000 0.131 0.000 0.975 151 F HN 0.104 nan 8.300 nan 0.000 0.512 152 G N -0.808 108.200 108.800 0.346 0.000 2.213 152 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.236 152 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.236 152 G C 0.187 175.242 174.900 0.259 0.000 0.991 152 G CA -0.368 44.893 45.100 0.268 0.000 0.629 152 G HN 0.327 nan 8.290 nan 0.000 0.517 153 W N 3.588 124.988 121.300 0.166 0.000 2.264 153 W HA 0.571 5.231 4.660 -0.000 0.000 0.331 153 W C 0.491 177.055 176.519 0.075 0.000 1.364 153 W CA 0.280 57.701 57.345 0.127 0.000 1.253 153 W CB 0.502 30.043 29.460 0.135 0.000 1.215 153 W HN 0.098 nan 8.180 nan 0.000 0.561 154 K N 4.479 124.413 120.400 -0.776 0.000 2.203 154 K HA 0.171 4.491 4.320 -0.000 0.000 0.251 154 K C -0.782 174.990 176.600 -1.381 0.000 0.944 154 K CA -1.305 54.525 56.287 -0.760 0.000 0.829 154 K CB 1.720 33.974 32.500 -0.411 0.000 1.125 154 K HN 0.313 nan 8.250 nan 0.000 0.430 155 E N 0.306 119.999 120.200 -0.846 0.000 2.480 155 E HA 0.030 4.380 4.350 -0.000 0.000 0.258 155 E C 0.786 177.111 176.600 -0.458 0.000 0.984 155 E CA 1.720 57.738 56.400 -0.636 0.000 0.930 155 E CB -0.039 29.522 29.700 -0.232 0.000 0.936 155 E HN 0.760 nan 8.360 nan 0.000 0.466 156 G N 3.722 112.334 108.800 -0.313 0.000 2.176 156 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 156 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 156 G C -0.129 174.681 174.900 -0.150 0.000 0.979 156 G CA 0.103 45.120 45.100 -0.139 0.000 0.641 156 G HN 0.415 nan 8.290 nan 0.000 0.530 157 L N 1.469 122.513 121.223 -0.298 0.000 2.360 157 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 157 L C -1.420 175.493 176.870 0.072 0.000 1.057 157 L CA -1.627 53.095 54.840 -0.196 0.000 0.803 157 L CB 0.844 42.703 42.059 -0.334 0.000 1.207 157 L HN -0.047 nan 8.230 nan 0.000 0.445 158 P HA 0.151 nan 4.420 nan 0.000 0.270 158 P C -1.280 175.917 177.300 -0.172 0.000 1.223 158 P CA -0.123 62.778 63.100 -0.332 0.000 0.785 158 P CB 0.642 31.661 31.700 -1.135 0.000 0.923 159 N N -1.260 117.279 118.700 -0.268 0.000 3.039 159 N HA 0.118 4.858 4.740 -0.000 0.000 0.257 159 N C 0.693 176.136 175.510 -0.112 0.000 1.497 159 N CA -0.822 52.136 53.050 -0.154 0.000 0.861 159 N CB 0.235 38.584 38.487 -0.230 0.000 1.479 159 N HN 0.361 nan 8.380 nan 0.000 0.547 160 Q N -1.004 118.795 119.800 -0.001 0.000 2.369 160 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 160 Q C 0.959 176.943 176.000 -0.026 0.000 0.963 160 Q CA 1.056 56.865 55.803 0.011 0.000 0.894 160 Q CB -0.326 28.448 28.738 0.060 0.000 0.965 160 Q HN 0.673 nan 8.270 nan 0.000 0.475 161 Q N 0.641 120.417 119.800 -0.040 0.000 2.077 161 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 161 Q C 1.939 177.934 176.000 -0.007 0.000 0.989 161 Q CA 1.711 57.494 55.803 -0.033 0.000 0.853 161 Q CB 0.029 28.727 28.738 -0.067 0.000 0.907 161 Q HN 0.442 nan 8.270 nan 0.000 0.418 162 E N 0.590 120.795 120.200 0.008 0.000 2.072 162 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 162 E C 1.628 178.277 176.600 0.082 0.000 0.985 162 E CA 0.923 57.349 56.400 0.044 0.000 0.801 162 E CB -0.169 29.562 29.700 0.053 0.000 0.750 162 E HN 0.386 nan 8.360 nan 0.000 0.452 163 D N 0.402 120.859 120.400 0.095 0.000 2.144 163 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 163 D C 2.126 178.389 176.300 -0.061 0.000 0.978 163 D CA 0.637 54.710 54.000 0.123 0.000 0.833 163 D CB 0.023 40.880 40.800 0.096 0.000 0.961 163 D HN 0.006 nan 8.370 nan 0.000 0.470 164 V N 1.451 121.301 119.914 -0.108 0.000 2.295 164 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 164 V C 2.528 178.620 176.094 -0.003 0.000 1.049 164 V CA 1.598 63.850 62.300 -0.081 0.000 1.024 164 V CB -0.459 31.368 31.823 0.006 0.000 0.648 164 V HN 0.169 nan 8.190 nan 0.000 0.447 165 K N 0.224 120.637 120.400 0.022 0.000 2.032 165 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 165 K C 2.280 178.915 176.600 0.059 0.000 1.048 165 K CA 1.757 58.068 56.287 0.039 0.000 0.927 165 K CB -0.151 32.371 32.500 0.035 0.000 0.712 165 K HN 0.388 nan 8.250 nan 0.000 0.441 166 K N 0.456 120.911 120.400 0.091 0.000 2.026 166 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 166 K C 2.185 178.882 176.600 0.162 0.000 1.048 166 K CA 1.233 57.601 56.287 0.134 0.000 0.929 166 K CB -0.261 32.356 32.500 0.196 0.000 0.713 166 K HN 0.112 nan 8.250 nan 0.000 0.439 167 L N 2.129 123.448 121.223 0.159 0.000 2.042 167 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 167 L C 1.866 178.778 176.870 0.071 0.000 1.076 167 L CA 1.854 56.758 54.840 0.107 0.000 0.749 167 L CB -0.239 41.725 42.059 -0.158 0.000 0.893 167 L HN 0.025 nan 8.230 nan 0.000 0.432 168 K N -0.599 119.832 120.400 0.052 0.000 2.026 168 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 168 K C 2.052 178.682 176.600 0.051 0.000 1.048 168 K CA 1.816 58.132 56.287 0.049 0.000 0.929 168 K CB -0.198 32.330 32.500 0.047 0.000 0.713 168 K HN 0.416 nan 8.250 nan 0.000 0.439 169 E N 0.561 120.794 120.200 0.055 0.000 2.077 169 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 169 E C 2.020 178.649 176.600 0.049 0.000 0.989 169 E CA 1.384 57.813 56.400 0.049 0.000 0.800 169 E CB -0.011 29.718 29.700 0.047 0.000 0.746 169 E HN 0.243 nan 8.360 nan 0.000 0.452 170 M N 0.073 119.711 119.600 0.063 0.000 2.080 170 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 170 M C 2.442 178.773 176.300 0.052 0.000 1.068 170 M CA 1.611 56.947 55.300 0.060 0.000 1.109 170 M CB -0.211 32.442 32.600 0.089 0.000 1.342 170 M HN 0.152 nan 8.290 nan 0.000 0.405 171 A N -0.236 122.616 122.820 0.054 0.000 1.902 171 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 171 A C 2.078 179.678 177.584 0.027 0.000 1.181 171 A CA 1.536 53.597 52.037 0.040 0.000 0.623 171 A CB -0.620 18.402 19.000 0.036 0.000 0.818 171 A HN 0.375 nan 8.150 nan 0.000 0.443 172 E N 0.055 120.272 120.200 0.029 0.000 2.097 172 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 172 E C 2.278 178.894 176.600 0.028 0.000 1.000 172 E CA 0.963 57.379 56.400 0.027 0.000 0.804 172 E CB -0.306 29.416 29.700 0.035 0.000 0.740 172 E HN 0.486 nan 8.360 nan 0.000 0.454 173 R N -1.051 119.466 120.500 0.029 0.000 2.091 173 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 173 R C 1.754 178.068 176.300 0.023 0.000 1.136 173 R CA 1.260 57.375 56.100 0.026 0.000 0.959 173 R CB -0.377 29.937 30.300 0.023 0.000 0.856 173 R HN 0.362 nan 8.270 nan 0.000 0.437 174 G N 0.219 109.033 108.800 0.024 0.000 2.154 174 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.186 174 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.186 174 G C 0.021 174.936 174.900 0.024 0.000 1.000 174 G CA 0.204 45.317 45.100 0.023 0.000 0.664 174 G HN 0.266 nan 8.290 nan 0.000 0.513 175 T N 3.264 117.834 114.554 0.026 0.000 2.800 175 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 175 T C -1.712 173.007 174.700 0.033 0.000 0.999 175 T CA 0.277 62.391 62.100 0.024 0.000 1.176 175 T CB 0.861 69.743 68.868 0.024 0.000 0.973 175 T HN 0.201 nan 8.240 nan 0.000 0.519 176 P HA 0.026 nan 4.420 nan 0.000 0.266 176 P C 1.128 178.464 177.300 0.060 0.000 1.193 176 P CA -0.254 62.868 63.100 0.038 0.000 0.770 176 P CB 0.430 32.142 31.700 0.021 0.000 0.836 177 V N 2.274 122.244 119.914 0.094 0.000 2.392 177 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 177 V C 1.829 178.052 176.094 0.215 0.000 1.059 177 V CA 1.959 64.356 62.300 0.161 0.000 1.051 177 V CB -1.254 30.672 31.823 0.173 0.000 0.658 177 V HN 0.556 nan 8.190 nan 0.000 0.455 178 E N 0.249 120.516 120.200 0.112 0.000 2.331 178 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 178 E C 1.898 178.410 176.600 -0.147 0.000 1.008 178 E CA 1.028 57.367 56.400 -0.103 0.000 0.843 178 E CB -0.222 29.412 29.700 -0.110 0.000 0.761 178 E HN 0.718 nan 8.360 nan 0.000 0.507 179 E N -0.125 120.047 120.200 -0.047 0.000 2.481 179 E HA 0.119 4.469 4.350 -0.000 0.000 0.198 179 E C -0.007 176.556 176.600 -0.061 0.000 1.027 179 E CA -0.136 56.222 56.400 -0.070 0.000 0.900 179 E CB 0.457 30.126 29.700 -0.051 0.000 0.993 179 E HN 0.050 nan 8.360 nan 0.000 0.482 180 R N 1.590 122.105 120.500 0.025 0.000 3.570 180 R HA 0.219 4.559 4.340 -0.000 0.000 0.233 180 R C -0.840 175.513 176.300 0.089 0.000 1.492 180 R CA -0.161 55.988 56.100 0.082 0.000 1.504 180 R CB 0.640 31.077 30.300 0.228 0.000 1.314 180 R HN -0.117 nan 8.270 nan 0.000 0.687 181 V N 3.611 123.403 119.914 -0.203 0.000 2.370 181 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 181 V C 0.016 175.778 176.094 -0.555 0.000 1.029 181 V CA -0.179 62.002 62.300 -0.198 0.000 0.870 181 V CB 0.635 32.337 31.823 -0.203 0.000 0.984 181 V HN 0.447 nan 8.190 nan 0.000 0.451 182 F N 1.989 121.774 119.950 -0.275 0.000 2.457 182 F HA 0.751 5.278 4.527 -0.000 0.000 0.173 182 F C 1.736 177.352 175.800 -0.306 0.000 1.412 182 F CA 0.818 58.542 58.000 -0.460 0.000 1.177 182 F CB -0.477 38.276 39.000 -0.411 0.000 1.863 182 F HN 0.706 nan 8.300 nan 0.000 0.272 183 G N 0.604 109.297 108.800 -0.178 0.000 2.543 183 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.286 183 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.286 183 G C 0.034 174.676 174.900 -0.430 0.000 1.153 183 G CA 0.145 44.785 45.100 -0.766 0.000 0.968 183 G HN 0.539 nan 8.290 nan 0.000 0.544 184 K N 2.355 122.614 120.400 -0.236 0.000 2.472 184 K HA 0.352 4.671 4.320 -0.000 0.000 0.280 184 K C 1.456 178.027 176.600 -0.048 0.000 1.028 184 K CA 1.492 57.776 56.287 -0.006 0.000 1.045 184 K CB -0.493 32.020 32.500 0.022 0.000 0.902 184 K HN 2.275 nan 8.250 nan 0.000 0.478 185 G N 3.070 111.756 108.800 -0.190 0.000 2.176 185 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 185 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 185 G C -0.192 174.248 174.900 -0.767 0.000 0.979 185 G CA 0.065 44.928 45.100 -0.395 0.000 0.641 185 G HN 0.777 nan 8.290 nan 0.000 0.530 186 H N -1.676 117.104 119.070 -0.483 0.000 2.834 186 H HA 0.550 5.105 4.556 -0.000 0.000 0.369 186 H C -0.806 174.028 175.328 -0.823 0.000 1.174 186 H CA -0.624 55.177 56.048 -0.411 0.000 1.165 186 H CB 1.404 31.172 29.762 0.010 0.000 1.820 186 H HN 0.117 nan 8.280 nan 0.000 0.558 187 Y N 0.863 121.023 120.300 -0.234 0.000 2.617 187 Y HA 0.279 4.829 4.550 -0.000 0.000 0.328 187 Y C -0.097 175.718 175.900 -0.143 0.000 0.946 187 Y CA -0.210 57.493 58.100 -0.662 0.000 1.241 187 Y CB 0.451 38.451 38.460 -0.767 0.000 1.226 187 Y HN 0.141 nan 8.280 nan 0.000 0.582 188 L N 1.692 122.947 121.223 0.053 0.000 2.264 188 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 188 L C 0.251 177.361 176.870 0.400 0.000 1.039 188 L CA -0.646 54.126 54.840 -0.113 0.000 0.829 188 L CB 0.881 42.502 42.059 -0.730 0.000 1.211 188 L HN 0.249 nan 8.230 nan 0.000 0.427 189 R N 3.731 124.577 120.500 0.577 0.000 2.679 189 R HA 0.161 4.501 4.340 -0.000 0.000 0.268 189 R C -2.172 174.188 176.300 0.100 0.000 1.044 189 R CA -1.044 55.253 56.100 0.328 0.000 1.105 189 R CB 0.084 30.503 30.300 0.197 0.000 0.989 189 R HN 0.352 nan 8.270 nan 0.000 0.447 190 P HA 0.144 nan 4.420 nan 0.000 0.282 190 P C -0.763 176.352 177.300 -0.309 0.000 1.259 190 P CA -0.528 62.424 63.100 -0.246 0.000 0.826 190 P CB 1.209 32.689 31.700 -0.367 0.000 1.064 191 S N 0.719 116.317 115.700 -0.170 0.000 2.589 191 S HA 0.101 4.571 4.470 -0.000 0.000 0.265 191 S C 0.947 175.500 174.600 -0.078 0.000 1.342 191 S CA -0.365 57.799 58.200 -0.059 0.000 1.005 191 S CB -0.100 63.201 63.200 0.168 0.000 0.909 191 S HN 0.478 nan 8.310 nan 0.000 0.555 192 F N 1.248 121.118 119.950 -0.133 0.000 2.044 192 F HA 0.119 4.646 4.527 -0.000 0.000 0.287 192 F C 0.533 176.230 175.800 -0.172 0.000 1.155 192 F CA 0.526 58.404 58.000 -0.203 0.000 1.152 192 F CB 0.097 39.020 39.000 -0.127 0.000 1.013 192 F HN 0.249 nan 8.300 nan 0.000 0.478 193 V N 1.862 121.930 119.914 0.258 0.000 2.370 193 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 193 V C -0.690 175.397 176.094 -0.012 0.000 1.029 193 V CA -0.374 61.948 62.300 0.036 0.000 0.870 193 V CB 0.999 32.794 31.823 -0.046 0.000 0.984 193 V HN 0.285 nan 8.190 nan 0.000 0.451 194 Q N 3.999 123.713 119.800 -0.144 0.000 2.292 194 Q HA 0.565 4.905 4.340 -0.000 0.000 0.270 194 Q C -1.929 173.878 176.000 -0.322 0.000 1.024 194 Q CA -0.550 55.209 55.803 -0.073 0.000 0.768 194 Q CB 1.750 30.572 28.738 0.140 0.000 1.250 194 Q HN 0.644 nan 8.270 nan 0.000 0.447 195 F N 3.069 123.029 119.950 0.017 0.000 2.388 195 F HA 0.351 4.878 4.527 -0.000 0.000 0.358 195 F C -0.781 174.976 175.800 -0.072 0.000 1.122 195 F CA -0.608 57.364 58.000 -0.047 0.000 1.056 195 F CB 0.876 39.852 39.000 -0.041 0.000 1.155 195 F HN 0.480 nan 8.300 nan 0.000 0.461 196 Y N 3.686 123.951 120.300 -0.058 0.000 2.334 196 Y HA 0.433 4.983 4.550 -0.000 0.000 0.336 196 Y C 0.360 176.228 175.900 -0.053 0.000 0.960 196 Y CA -0.990 57.068 58.100 -0.071 0.000 1.164 196 Y CB 0.726 39.133 38.460 -0.088 0.000 1.155 196 Y HN 0.579 nan 8.280 nan 0.000 0.478 197 R N 2.340 122.811 120.500 -0.048 0.000 3.264 197 R HA -0.218 4.122 4.340 -0.000 0.000 0.251 197 R C -1.085 175.228 176.300 0.022 0.000 0.971 197 R CA 0.524 56.627 56.100 0.005 0.000 0.658 197 R CB -2.389 27.966 30.300 0.092 0.000 1.095 197 R HN 0.437 nan 8.270 nan 0.000 0.443 198 C N -0.177 119.131 119.300 0.013 0.000 2.470 198 C HA 0.625 5.085 4.460 -0.000 0.000 0.341 198 C C 0.861 175.843 174.990 -0.014 0.000 1.190 198 C CA -0.798 58.230 59.018 0.017 0.000 1.904 198 C CB 1.838 29.615 27.740 0.061 0.000 2.354 198 C HN 0.463 nan 8.230 nan 0.000 0.509 199 R N 1.620 122.110 120.500 -0.017 0.000 2.670 199 R HA 0.380 4.720 4.340 -0.000 0.000 0.289 199 R C -1.066 175.208 176.300 -0.045 0.000 0.965 199 R CA -0.336 55.751 56.100 -0.022 0.000 0.899 199 R CB 1.028 31.327 30.300 -0.002 0.000 1.173 199 R HN 0.910 nan 8.270 nan 0.000 0.456 200 N N 0.627 119.295 118.700 -0.053 0.000 2.573 200 N HA -0.142 4.598 4.740 -0.000 0.000 0.275 200 N C -1.488 173.951 175.510 -0.117 0.000 1.208 200 N CA 0.498 53.509 53.050 -0.066 0.000 0.688 200 N CB -0.906 37.557 38.487 -0.040 0.000 0.882 200 N HN 0.182 nan 8.380 nan 0.000 0.548 201 V N 1.270 121.072 119.914 -0.188 0.000 2.656 201 V HA 0.670 4.790 4.120 -0.000 0.000 0.307 201 V C -0.009 175.925 176.094 -0.266 0.000 1.051 201 V CA -0.903 61.190 62.300 -0.345 0.000 0.893 201 V CB 2.192 33.590 31.823 -0.710 0.000 0.999 201 V HN 0.411 nan 8.190 nan 0.000 0.426 202 L N 5.979 127.075 121.223 -0.212 0.000 2.385 202 L HA 0.829 5.169 4.340 -0.000 0.000 0.273 202 L C -1.028 175.808 176.870 -0.058 0.000 0.990 202 L CA -0.164 54.612 54.840 -0.107 0.000 0.821 202 L CB 2.086 44.117 42.059 -0.046 0.000 1.279 202 L HN 0.418 nan 8.230 nan 0.000 0.412 203 V N 4.982 124.884 119.914 -0.021 0.000 2.483 203 V HA 0.670 4.790 4.120 -0.000 0.000 0.297 203 V C -0.687 175.423 176.094 0.026 0.000 1.027 203 V CA -0.412 61.916 62.300 0.048 0.000 0.855 203 V CB 1.523 33.407 31.823 0.101 0.000 0.995 203 V HN 0.885 nan 8.190 nan 0.000 0.424 204 E N 3.183 123.401 120.200 0.030 0.000 2.390 204 E HA 0.729 5.079 4.350 -0.000 0.000 0.277 204 E C 0.561 177.167 176.600 0.011 0.000 0.939 204 E CA -0.263 56.146 56.400 0.014 0.000 0.769 204 E CB 2.088 31.799 29.700 0.019 0.000 1.251 204 E HN 0.862 nan 8.360 nan 0.000 0.450 205 G N 0.954 109.750 108.800 -0.007 0.000 2.550 205 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.233 205 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.233 205 G C 0.544 175.429 174.900 -0.026 0.000 1.170 205 G CA 0.332 45.425 45.100 -0.011 0.000 0.693 205 G HN 1.369 nan 8.290 nan 0.000 0.512 206 V N -0.519 119.380 119.914 -0.026 0.000 2.963 206 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 206 V C 0.606 176.670 176.094 -0.050 0.000 1.077 206 V CA 0.235 62.517 62.300 -0.031 0.000 1.124 206 V CB 1.493 33.303 31.823 -0.021 0.000 0.987 206 V HN 0.611 nan 8.190 nan 0.000 0.487 207 K N 2.937 123.315 120.400 -0.036 0.000 2.130 207 K HA 0.668 4.988 4.320 -0.000 0.000 0.268 207 K C -1.123 175.449 176.600 -0.046 0.000 0.983 207 K CA -0.787 55.476 56.287 -0.041 0.000 0.893 207 K CB 1.234 33.728 32.500 -0.011 0.000 1.066 207 K HN 0.814 nan 8.250 nan 0.000 0.450 208 I N 6.743 127.269 120.570 -0.072 0.000 2.418 208 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 208 I C -0.196 175.930 176.117 0.016 0.000 1.008 208 I CA -0.835 60.398 61.300 -0.113 0.000 1.104 208 I CB 1.397 39.221 38.000 -0.293 0.000 1.264 208 I HN 0.563 nan 8.210 nan 0.000 0.438 209 I N 2.882 123.531 120.570 0.131 0.000 2.892 209 I HA 0.586 4.756 4.170 -0.000 0.000 0.306 209 I C -0.395 175.904 176.117 0.304 0.000 1.078 209 I CA -0.872 60.546 61.300 0.196 0.000 1.032 209 I CB 2.047 40.140 38.000 0.155 0.000 1.229 209 I HN 0.549 nan 8.210 nan 0.000 0.435 210 N N 1.635 120.499 118.700 0.273 0.000 2.714 210 N HA -0.187 4.553 4.740 -0.000 0.000 0.253 210 N C -0.200 175.453 175.510 0.238 0.000 1.024 210 N CA 1.037 54.219 53.050 0.221 0.000 0.726 210 N CB -1.144 37.389 38.487 0.075 0.000 0.908 210 N HN 0.805 nan 8.380 nan 0.000 0.542 211 S N 0.049 115.980 115.700 0.385 0.000 2.548 211 S HA 0.357 4.826 4.470 -0.000 0.000 0.277 211 S C -1.005 173.745 174.600 0.250 0.000 1.315 211 S CA -1.380 57.034 58.200 0.356 0.000 1.050 211 S CB 1.270 64.736 63.200 0.445 0.000 0.918 211 S HN -0.002 nan 8.310 nan 0.000 0.497 212 P HA -0.041 nan 4.420 nan 0.000 0.215 212 P C 0.632 177.977 177.300 0.075 0.000 1.153 212 P CA 1.268 64.241 63.100 -0.211 0.000 0.853 212 P CB 0.194 31.309 31.700 -0.975 0.000 0.788 213 M N -4.488 115.115 119.600 0.005 0.000 1.718 213 M HA 0.240 4.720 4.480 -0.000 0.000 0.549 213 M C -1.214 175.190 176.300 0.174 0.000 2.212 213 M CA -0.637 54.681 55.300 0.029 0.000 0.689 213 M CB 0.304 32.812 32.600 -0.154 0.000 4.175 213 M HN -0.404 nan 8.290 nan 0.000 0.823 214 W N 1.688 122.915 121.300 -0.122 0.000 2.210 214 W HA 0.239 4.899 4.660 -0.000 0.000 0.330 214 W C 0.854 177.375 176.519 0.004 0.000 1.334 214 W CA -1.012 56.265 57.345 -0.113 0.000 1.227 214 W CB -0.406 28.905 29.460 -0.248 0.000 1.178 214 W HN 0.576 nan 8.180 nan 0.000 0.560 215 C N 1.892 121.329 119.300 0.229 0.000 2.576 215 C HA 0.176 4.636 4.460 -0.000 0.000 0.281 215 C C 1.157 176.220 174.990 0.122 0.000 1.292 215 C CA 0.365 59.478 59.018 0.159 0.000 1.697 215 C CB -0.543 27.241 27.740 0.072 0.000 2.109 215 C HN 0.365 nan 8.230 nan 0.000 0.497 216 I N 0.520 121.174 120.570 0.139 0.000 2.411 216 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 216 I C -0.455 175.829 176.117 0.277 0.000 1.012 216 I CA 0.169 61.576 61.300 0.179 0.000 1.119 216 I CB 0.572 38.660 38.000 0.148 0.000 1.261 216 I HN 0.462 nan 8.210 nan 0.000 0.448 217 H N 7.896 127.081 119.070 0.191 0.000 2.423 217 H HA 0.347 4.903 4.556 -0.000 0.000 0.237 217 H C -2.630 172.820 175.328 0.203 0.000 1.391 217 H CA -2.088 54.089 56.048 0.215 0.000 1.453 217 H CB 1.237 31.171 29.762 0.285 0.000 1.484 217 H HN 0.281 nan 8.280 nan 0.000 0.505 218 P HA 0.072 nan 4.420 nan 0.000 0.281 218 P C -0.654 176.613 177.300 -0.054 0.000 1.252 218 P CA -0.263 62.920 63.100 0.138 0.000 0.778 218 P CB 2.321 34.101 31.700 0.133 0.000 0.895 219 V N 5.179 124.956 119.914 -0.229 0.000 2.588 219 V HA 0.215 4.335 4.120 -0.000 0.000 0.304 219 V C 0.959 176.814 176.094 -0.399 0.000 1.042 219 V CA -0.862 61.184 62.300 -0.424 0.000 0.877 219 V CB 1.274 32.561 31.823 -0.893 0.000 0.996 219 V HN 0.483 nan 8.190 nan 0.000 0.425 220 L N 2.874 123.938 121.223 -0.266 0.000 3.737 220 L HA -0.210 4.130 4.340 -0.000 0.000 0.418 220 L C 0.445 177.246 176.870 -0.115 0.000 1.216 220 L CA 0.448 55.181 54.840 -0.179 0.000 0.915 220 L CB -1.296 40.641 42.059 -0.203 0.000 1.834 220 L HN 0.747 nan 8.230 nan 0.000 0.943 221 S N -0.790 114.855 115.700 -0.090 0.000 2.621 221 S HA 0.686 5.156 4.470 -0.000 0.000 0.302 221 S C -0.202 174.386 174.600 -0.021 0.000 1.093 221 S CA -0.662 57.508 58.200 -0.050 0.000 1.017 221 S CB 2.899 66.071 63.200 -0.047 0.000 1.077 221 S HN 0.316 nan 8.310 nan 0.000 0.517 222 E N 1.092 121.291 120.200 -0.001 0.000 2.314 222 E HA 0.401 4.751 4.350 -0.000 0.000 0.272 222 E C -1.215 175.414 176.600 0.047 0.000 0.884 222 E CA -0.544 55.886 56.400 0.050 0.000 0.753 222 E CB 0.810 30.555 29.700 0.076 0.000 1.213 222 E HN 0.580 nan 8.360 nan 0.000 0.432 223 N N 2.216 120.976 118.700 0.101 0.000 2.621 223 N HA -0.141 4.599 4.740 -0.000 0.000 0.269 223 N C -2.151 173.352 175.510 -0.012 0.000 1.154 223 N CA 0.675 53.760 53.050 0.058 0.000 0.696 223 N CB -0.925 37.577 38.487 0.026 0.000 0.878 223 N HN 0.173 nan 8.380 nan 0.000 0.550 224 V N 3.835 123.745 119.914 -0.006 0.000 2.448 224 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 224 V C 0.791 176.866 176.094 -0.031 0.000 1.025 224 V CA -0.634 61.626 62.300 -0.067 0.000 0.859 224 V CB 1.714 33.491 31.823 -0.078 0.000 0.988 224 V HN 0.319 nan 8.190 nan 0.000 0.431 225 I N 5.790 126.327 120.570 -0.056 0.000 2.389 225 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 225 I C -0.814 175.290 176.117 -0.021 0.000 0.999 225 I CA -0.314 60.972 61.300 -0.023 0.000 1.129 225 I CB 1.831 39.818 38.000 -0.022 0.000 1.288 225 I HN 0.448 nan 8.210 nan 0.000 0.444 226 I N 7.183 127.760 120.570 0.011 0.000 2.410 226 I HA 0.511 4.680 4.170 -0.000 0.000 0.286 226 I C -0.340 175.791 176.117 0.023 0.000 1.009 226 I CA -0.483 60.831 61.300 0.023 0.000 1.111 226 I CB 1.374 39.407 38.000 0.055 0.000 1.262 226 I HN 0.557 nan 8.210 nan 0.000 0.443 227 R N 5.108 125.610 120.500 0.003 0.000 2.626 227 R HA 0.385 4.725 4.340 -0.000 0.000 0.274 227 R C -0.769 175.517 176.300 -0.023 0.000 1.031 227 R CA -0.542 55.555 56.100 -0.004 0.000 0.898 227 R CB 1.293 31.593 30.300 0.001 0.000 1.222 227 R HN 0.725 nan 8.270 nan 0.000 0.455 228 N N 1.132 119.809 118.700 -0.037 0.000 2.721 228 N HA -0.240 4.499 4.740 -0.000 0.000 0.249 228 N C -0.168 175.300 175.510 -0.070 0.000 1.072 228 N CA 1.383 54.403 53.050 -0.049 0.000 0.710 228 N CB -1.387 37.084 38.487 -0.026 0.000 0.993 228 N HN 0.622 nan 8.380 nan 0.000 0.547 229 I N -3.258 117.245 120.570 -0.111 0.000 2.793 229 I HA 0.541 4.711 4.170 -0.000 0.000 0.313 229 I C 0.185 176.172 176.117 -0.218 0.000 0.998 229 I CA -0.773 60.445 61.300 -0.137 0.000 1.140 229 I CB 1.739 39.663 38.000 -0.125 0.000 1.327 229 I HN -0.016 nan 8.210 nan 0.000 0.491 230 E N 4.341 124.431 120.200 -0.182 0.000 2.191 230 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 230 E C -1.463 175.031 176.600 -0.177 0.000 0.881 230 E CA -0.823 55.455 56.400 -0.203 0.000 0.757 230 E CB 1.502 31.135 29.700 -0.111 0.000 1.147 230 E HN 0.541 nan 8.360 nan 0.000 0.414 231 I N 3.240 123.677 120.570 -0.223 0.000 2.331 231 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 231 I C -0.012 176.109 176.117 0.005 0.000 0.998 231 I CA -0.315 60.938 61.300 -0.079 0.000 1.267 231 I CB 1.168 39.175 38.000 0.010 0.000 1.386 231 I HN 0.374 nan 8.210 nan 0.000 0.476 232 S N 4.677 120.404 115.700 0.045 0.000 2.383 232 S HA 0.458 4.928 4.470 -0.000 0.000 0.196 232 S C -0.784 173.893 174.600 0.128 0.000 1.364 232 S CA -0.232 58.018 58.200 0.083 0.000 1.212 232 S CB 0.257 63.498 63.200 0.068 0.000 1.171 232 S HN 0.642 nan 8.310 nan 0.000 0.456 233 S N 2.217 118.002 115.700 0.142 0.000 2.652 233 S HA 0.441 4.911 4.470 -0.000 0.000 0.273 233 S C 0.094 174.770 174.600 0.127 0.000 1.172 233 S CA -0.257 58.061 58.200 0.196 0.000 1.009 233 S CB 1.109 64.448 63.200 0.232 0.000 1.094 233 S HN 0.774 nan 8.310 nan 0.000 0.471 234 T N 1.175 115.802 114.554 0.121 0.000 3.228 234 T HA 0.450 4.800 4.350 -0.000 0.000 0.278 234 T C 0.921 175.485 174.700 -0.227 0.000 1.014 234 T CA 0.023 62.127 62.100 0.007 0.000 0.904 234 T CB 0.255 69.178 68.868 0.092 0.000 1.110 234 T HN 0.620 nan 8.240 nan 0.000 0.541 235 G N 2.517 110.970 108.800 -0.578 0.000 2.588 235 G HA2 0.536 4.496 3.960 -0.000 0.000 0.278 235 G HA3 0.536 4.496 3.960 -0.000 0.000 0.278 235 G C -2.613 171.487 174.900 -1.332 0.000 1.307 235 G CA -1.649 42.453 45.100 -1.664 0.000 1.016 235 G HN 0.223 nan 8.290 nan 0.000 0.503 236 P HA 0.124 nan 4.420 nan 0.000 0.276 236 P C -0.458 176.552 177.300 -0.483 0.000 1.243 236 P CA 0.034 62.558 63.100 -0.960 0.000 0.768 236 P CB 0.364 31.564 31.700 -0.832 0.000 0.856 237 N N 0.991 119.511 118.700 -0.300 0.000 2.741 237 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 237 N C -0.321 175.173 175.510 -0.026 0.000 1.115 237 N CA 0.395 53.385 53.050 -0.100 0.000 0.724 237 N CB -2.147 36.349 38.487 0.014 0.000 1.090 237 N HN 0.581 nan 8.380 nan 0.000 0.558 238 N N 1.089 119.693 118.700 -0.161 0.000 3.178 238 N HA 0.016 4.756 4.740 -0.000 0.000 0.300 238 N C -0.989 174.471 175.510 -0.082 0.000 1.242 238 N CA -0.376 52.637 53.050 -0.061 0.000 1.192 238 N CB 0.249 38.687 38.487 -0.082 0.000 1.463 238 N HN 0.231 nan 8.380 nan 0.000 0.539 239 D N -0.087 120.239 120.400 -0.122 0.000 2.414 239 D HA 0.020 4.660 4.640 -0.000 0.000 0.242 239 D C 1.451 177.687 176.300 -0.107 0.000 1.129 239 D CA 0.056 53.895 54.000 -0.269 0.000 0.885 239 D CB 1.014 41.395 40.800 -0.699 0.000 1.198 239 D HN 0.339 nan 8.370 nan 0.000 0.437 240 G N 1.365 110.128 108.800 -0.061 0.000 2.499 240 G HA2 0.047 4.007 3.960 -0.000 0.000 0.213 240 G HA3 0.047 4.007 3.960 -0.000 0.000 0.213 240 G C 0.426 175.393 174.900 0.112 0.000 1.230 240 G CA 0.209 45.388 45.100 0.132 0.000 0.813 240 G HN 0.507 nan 8.290 nan 0.000 0.542 241 I N 0.802 121.398 120.570 0.044 0.000 2.478 241 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 241 I C -1.830 174.223 176.117 -0.107 0.000 1.042 241 I CA -0.608 60.716 61.300 0.040 0.000 1.067 241 I CB 2.561 40.647 38.000 0.143 0.000 1.233 241 I HN 0.015 nan 8.210 nan 0.000 0.431 242 D N 7.800 128.139 120.400 -0.102 0.000 2.460 242 D HA 0.270 4.910 4.640 -0.000 0.000 0.268 242 D C -2.592 173.724 176.300 0.026 0.000 1.153 242 D CA -1.200 52.676 54.000 -0.206 0.000 0.929 242 D CB 0.908 41.389 40.800 -0.532 0.000 1.015 242 D HN 0.167 nan 8.370 nan 0.000 0.502 243 P HA 0.075 nan 4.420 nan 0.000 0.269 243 P C -0.565 176.746 177.300 0.018 0.000 1.252 243 P CA -0.032 63.087 63.100 0.033 0.000 0.780 243 P CB 0.522 32.224 31.700 0.003 0.000 0.829 244 E N 2.240 122.478 120.200 0.063 0.000 2.145 244 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 244 E C -0.354 176.225 176.600 -0.035 0.000 0.883 244 E CA -0.543 55.884 56.400 0.045 0.000 0.748 244 E CB 0.303 30.126 29.700 0.205 0.000 1.140 244 E HN 0.260 nan 8.360 nan 0.000 0.417 245 S N 1.610 117.277 115.700 -0.055 0.000 3.581 245 S HA -0.199 4.271 4.470 -0.000 0.000 0.354 245 S C -0.132 174.424 174.600 -0.073 0.000 1.059 245 S CA 0.641 58.797 58.200 -0.074 0.000 1.060 245 S CB -1.927 61.225 63.200 -0.079 0.000 0.908 245 S HN 0.585 nan 8.310 nan 0.000 0.475 246 C N 1.305 120.569 119.300 -0.059 0.000 2.364 246 C HA 0.734 5.194 4.460 -0.000 0.000 0.356 246 C C 0.682 175.641 174.990 -0.052 0.000 1.201 246 C CA -0.647 58.344 59.018 -0.045 0.000 2.227 246 C CB 1.380 29.107 27.740 -0.022 0.000 2.387 246 C HN 0.623 nan 8.230 nan 0.000 0.546 247 K N 1.247 121.619 120.400 -0.047 0.000 2.443 247 K HA 0.462 4.782 4.320 -0.000 0.000 0.252 247 K C -1.684 174.901 176.600 -0.024 0.000 0.933 247 K CA -0.301 55.911 56.287 -0.124 0.000 0.792 247 K CB 0.715 33.104 32.500 -0.185 0.000 1.185 247 K HN 0.698 nan 8.250 nan 0.000 0.425 248 Y N 1.364 121.737 120.300 0.122 0.000 2.908 248 Y HA -0.251 4.299 4.550 -0.000 0.000 0.107 248 Y C -0.705 175.229 175.900 0.056 0.000 1.948 248 Y CA 0.774 58.929 58.100 0.092 0.000 1.029 248 Y CB -1.102 37.389 38.460 0.053 0.000 1.668 248 Y HN 0.659 nan 8.280 nan 0.000 0.326 249 M N 3.287 122.999 119.600 0.187 0.000 2.446 249 M HA 0.766 5.246 4.480 -0.000 0.000 0.294 249 M C -1.953 174.409 176.300 0.104 0.000 1.158 249 M CA -1.287 54.080 55.300 0.110 0.000 0.899 249 M CB 1.583 34.226 32.600 0.071 0.000 1.687 249 M HN 0.405 nan 8.290 nan 0.000 0.455 250 L N 5.884 127.151 121.223 0.074 0.000 2.356 250 L HA 0.715 5.055 4.340 -0.000 0.000 0.277 250 L C -1.903 175.004 176.870 0.062 0.000 0.996 250 L CA -0.204 54.676 54.840 0.066 0.000 0.822 250 L CB 1.740 43.828 42.059 0.049 0.000 1.256 250 L HN 0.744 nan 8.230 nan 0.000 0.413 251 I N 5.252 125.868 120.570 0.076 0.000 2.439 251 I HA 0.478 4.648 4.170 -0.000 0.000 0.283 251 I C -0.813 175.361 176.117 0.095 0.000 1.023 251 I CA -0.316 61.043 61.300 0.099 0.000 1.100 251 I CB 1.574 39.657 38.000 0.139 0.000 1.238 251 I HN 0.730 nan 8.210 nan 0.000 0.445 252 E N 6.126 126.369 120.200 0.072 0.000 2.383 252 E HA 0.458 4.808 4.350 -0.000 0.000 0.275 252 E C -0.612 176.006 176.600 0.030 0.000 0.918 252 E CA -0.939 55.491 56.400 0.051 0.000 0.764 252 E CB 1.780 31.497 29.700 0.029 0.000 1.252 252 E HN 0.269 nan 8.360 nan 0.000 0.449 253 K N -0.157 120.255 120.400 0.020 0.000 3.130 253 K HA -0.150 4.170 4.320 -0.000 0.000 0.282 253 K C -0.688 175.892 176.600 -0.034 0.000 1.145 253 K CA 0.919 57.203 56.287 -0.006 0.000 0.831 253 K CB -2.365 30.127 32.500 -0.012 0.000 1.226 253 K HN 0.701 nan 8.250 nan 0.000 0.478 254 C N 0.421 119.701 119.300 -0.034 0.000 2.382 254 C HA 0.561 5.021 4.460 -0.000 0.000 0.363 254 C C 1.018 175.857 174.990 -0.252 0.000 1.213 254 C CA -0.863 58.034 59.018 -0.203 0.000 2.363 254 C CB 1.209 28.745 27.740 -0.340 0.000 2.397 254 C HN 0.411 nan 8.230 nan 0.000 0.573 255 R N 0.617 120.871 120.500 -0.409 0.000 2.494 255 R HA 0.682 5.022 4.340 -0.000 0.000 0.305 255 R C -1.838 174.185 176.300 -0.461 0.000 0.959 255 R CA -0.076 55.865 56.100 -0.264 0.000 0.864 255 R CB 0.386 30.608 30.300 -0.130 0.000 1.159 255 R HN 0.591 nan 8.270 nan 0.000 0.446 256 F N 2.215 122.177 119.950 0.020 0.000 2.529 256 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 256 F C -0.511 175.313 175.800 0.040 0.000 1.118 256 F CA -0.822 57.197 58.000 0.030 0.000 0.915 256 F CB 2.349 41.374 39.000 0.042 0.000 1.161 256 F HN 0.445 nan 8.300 nan 0.000 0.445 257 D N 2.247 122.772 120.400 0.208 0.000 2.473 257 D HA 0.331 4.970 4.640 -0.000 0.000 0.253 257 D C -0.928 175.455 176.300 0.138 0.000 1.233 257 D CA -0.205 53.889 54.000 0.155 0.000 0.908 257 D CB 1.320 42.188 40.800 0.112 0.000 1.170 257 D HN 0.570 nan 8.370 nan 0.000 0.558 258 T N -0.595 114.028 114.554 0.115 0.000 2.908 258 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 258 T C 1.169 175.862 174.700 -0.011 0.000 1.034 258 T CA -0.675 61.458 62.100 0.055 0.000 1.010 258 T CB 1.790 70.676 68.868 0.031 0.000 1.068 258 T HN 0.142 nan 8.240 nan 0.000 0.481 259 G N -0.126 108.624 108.800 -0.083 0.000 2.623 259 G HA2 0.158 4.118 3.960 -0.000 0.000 0.214 259 G HA3 0.158 4.118 3.960 -0.000 0.000 0.214 259 G C 0.320 175.008 174.900 -0.353 0.000 1.138 259 G CA 0.174 45.173 45.100 -0.169 0.000 0.794 259 G HN 0.807 nan 8.290 nan 0.000 0.535 260 D N -0.880 119.280 120.400 -0.401 0.000 3.224 260 D HA 0.108 4.748 4.640 -0.000 0.000 0.268 260 D C -1.034 175.041 176.300 -0.375 0.000 1.310 260 D CA -0.586 52.989 54.000 -0.710 0.000 1.035 260 D CB 0.785 41.267 40.800 -0.530 0.000 1.293 260 D HN -0.156 nan 8.370 nan 0.000 0.630 261 D N 0.525 120.741 120.400 -0.307 0.000 2.488 261 D HA 0.060 4.699 4.640 -0.000 0.000 0.238 261 D C 0.738 176.889 176.300 -0.248 0.000 1.138 261 D CA 0.411 54.275 54.000 -0.227 0.000 0.873 261 D CB 1.507 42.150 40.800 -0.262 0.000 1.183 261 D HN 0.105 nan 8.370 nan 0.000 0.458 262 S N 0.565 116.123 115.700 -0.237 0.000 2.325 262 S HA 0.017 4.487 4.470 -0.000 0.000 0.214 262 S C 0.870 175.206 174.600 -0.439 0.000 1.031 262 S CA 0.197 58.204 58.200 -0.322 0.000 0.972 262 S CB 0.422 63.395 63.200 -0.378 0.000 0.908 262 S HN 0.312 nan 8.310 nan 0.000 0.453 263 V N 3.075 122.741 119.914 -0.414 0.000 2.378 263 V HA 0.502 4.622 4.120 -0.000 0.000 0.288 263 V C -1.012 174.936 176.094 -0.244 0.000 1.016 263 V CA -0.553 61.561 62.300 -0.309 0.000 0.840 263 V CB 1.391 33.057 31.823 -0.261 0.000 0.994 263 V HN 0.192 nan 8.190 nan 0.000 0.431 264 V N 5.756 125.513 119.914 -0.262 0.000 2.409 264 V HA 0.555 4.675 4.120 -0.000 0.000 0.290 264 V C -0.331 175.613 176.094 -0.250 0.000 1.017 264 V CA -0.577 61.548 62.300 -0.293 0.000 0.841 264 V CB 1.565 33.126 31.823 -0.436 0.000 1.003 264 V HN 0.672 nan 8.190 nan 0.000 0.426 265 I N 4.799 125.254 120.570 -0.191 0.000 2.342 265 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 265 I C 0.279 176.298 176.117 -0.164 0.000 1.010 265 I CA 0.008 61.220 61.300 -0.146 0.000 1.308 265 I CB 1.071 39.010 38.000 -0.100 0.000 1.400 265 I HN 0.625 nan 8.210 nan 0.000 0.488 266 K N 3.286 123.606 120.400 -0.135 0.000 2.439 266 K HA 0.684 5.004 4.320 -0.000 0.000 0.260 266 K C -0.426 176.123 176.600 -0.086 0.000 1.032 266 K CA -0.795 55.421 56.287 -0.119 0.000 0.882 266 K CB 2.114 34.553 32.500 -0.101 0.000 1.420 266 K HN 0.578 nan 8.250 nan 0.000 0.455 267 S N -0.957 114.696 115.700 -0.079 0.000 2.690 267 S HA 0.385 4.855 4.470 -0.000 0.000 0.227 267 S C -0.039 174.523 174.600 -0.063 0.000 0.750 267 S CA -0.247 57.904 58.200 -0.081 0.000 1.015 267 S CB 0.237 63.353 63.200 -0.139 0.000 1.556 267 S HN 1.211 nan 8.310 nan 0.000 0.487 268 G N 1.475 110.264 108.800 -0.018 0.000 2.690 268 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 268 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 268 G C -0.886 173.999 174.900 -0.025 0.000 1.277 268 G CA -0.634 44.463 45.100 -0.004 0.000 0.799 268 G HN 0.714 nan 8.290 nan 0.000 0.613 269 R N 1.167 121.663 120.500 -0.007 0.000 2.494 269 R HA 0.532 4.872 4.340 -0.000 0.000 0.305 269 R C 0.642 176.922 176.300 -0.033 0.000 0.959 269 R CA 0.243 56.335 56.100 -0.013 0.000 0.864 269 R CB 0.755 31.068 30.300 0.022 0.000 1.159 269 R HN 0.803 nan 8.270 nan 0.000 0.446 270 D N 2.019 122.383 120.400 -0.060 0.000 3.215 270 D HA -0.352 4.288 4.640 -0.000 0.000 0.194 270 D C 1.071 177.284 176.300 -0.145 0.000 1.369 270 D CA 1.706 55.643 54.000 -0.105 0.000 1.068 270 D CB -1.054 39.715 40.800 -0.052 0.000 0.604 270 D HN 0.629 nan 8.370 nan 0.000 0.683 271 A N 0.168 122.903 122.820 -0.143 0.000 1.927 271 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 271 A C 1.914 179.453 177.584 -0.075 0.000 1.185 271 A CA 3.146 55.103 52.037 -0.132 0.000 0.639 271 A CB -0.794 18.159 19.000 -0.078 0.000 0.820 271 A HN 0.592 nan 8.150 nan 0.000 0.451 272 D N -1.128 119.250 120.400 -0.038 0.000 2.117 272 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 272 D C 2.046 178.334 176.300 -0.019 0.000 0.987 272 D CA 1.538 55.532 54.000 -0.010 0.000 0.829 272 D CB -0.361 40.448 40.800 0.016 0.000 0.961 272 D HN 0.360 nan 8.370 nan 0.000 0.460 273 G N -0.250 108.527 108.800 -0.038 0.000 2.418 273 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 273 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 273 G C 1.739 176.599 174.900 -0.066 0.000 1.158 273 G CA 0.402 45.471 45.100 -0.051 0.000 0.771 273 G HN 0.207 nan 8.290 nan 0.000 0.545 274 R N -0.291 120.156 120.500 -0.089 0.000 2.092 274 R HA 0.070 4.410 4.340 -0.000 0.000 0.231 274 R C 2.626 178.898 176.300 -0.048 0.000 1.119 274 R CA 0.959 57.008 56.100 -0.085 0.000 0.970 274 R CB -0.265 29.951 30.300 -0.141 0.000 0.864 274 R HN 0.290 nan 8.270 nan 0.000 0.440 275 R N 1.169 121.645 120.500 -0.039 0.000 2.080 275 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 275 R C 2.066 178.365 176.300 -0.003 0.000 1.137 275 R CA 1.723 57.815 56.100 -0.014 0.000 0.943 275 R CB -0.302 29.996 30.300 -0.004 0.000 0.846 275 R HN 0.156 nan 8.270 nan 0.000 0.431 276 I N 0.201 120.769 120.570 -0.003 0.000 2.252 276 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 276 I C 1.390 177.503 176.117 -0.006 0.000 1.102 276 I CA 1.173 62.475 61.300 0.003 0.000 1.385 276 I CB -0.358 37.646 38.000 0.007 0.000 1.064 276 I HN 0.614 nan 8.210 nan 0.000 0.414 277 G N 1.592 110.380 108.800 -0.020 0.000 2.305 277 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 277 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 277 G C -0.019 174.870 174.900 -0.017 0.000 1.036 277 G CA 0.207 45.296 45.100 -0.019 0.000 0.887 277 G HN 0.222 nan 8.290 nan 0.000 0.505 278 V N 1.936 121.829 119.914 -0.034 0.000 2.409 278 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 278 V C -1.520 174.533 176.094 -0.069 0.000 1.020 278 V CA -1.600 60.678 62.300 -0.037 0.000 0.848 278 V CB 2.139 33.941 31.823 -0.034 0.000 0.990 278 V HN 0.241 nan 8.190 nan 0.000 0.430 279 P HA 0.290 nan 4.420 nan 0.000 0.279 279 P C -0.366 176.873 177.300 -0.102 0.000 1.252 279 P CA -0.422 62.606 63.100 -0.119 0.000 0.811 279 P CB 1.048 32.708 31.700 -0.066 0.000 1.035 280 S N 0.604 116.232 115.700 -0.119 0.000 2.523 280 S HA 0.326 4.796 4.470 -0.000 0.000 0.275 280 S C -0.012 174.527 174.600 -0.103 0.000 1.281 280 S CA -0.291 57.852 58.200 -0.096 0.000 1.050 280 S CB -0.230 62.918 63.200 -0.086 0.000 0.937 280 S HN 0.525 nan 8.310 nan 0.000 0.492 281 E N 1.732 121.864 120.200 -0.114 0.000 2.390 281 E HA 0.381 4.730 4.350 -0.000 0.000 0.280 281 E C -1.546 174.966 176.600 -0.146 0.000 0.992 281 E CA -1.091 55.192 56.400 -0.195 0.000 0.790 281 E CB 0.371 29.900 29.700 -0.284 0.000 1.248 281 E HN 0.418 nan 8.360 nan 0.000 0.447 282 Y N 0.449 120.704 120.300 -0.074 0.000 3.091 282 Y HA -0.150 4.400 4.550 -0.000 0.000 0.189 282 Y C -0.775 175.134 175.900 0.015 0.000 1.520 282 Y CA 0.217 58.292 58.100 -0.043 0.000 1.121 282 Y CB -1.390 36.952 38.460 -0.197 0.000 1.411 282 Y HN 0.488 nan 8.280 nan 0.000 0.459 283 I N 1.699 122.352 120.570 0.139 0.000 2.378 283 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 283 I C -0.096 176.097 176.117 0.127 0.000 0.992 283 I CA -1.108 60.260 61.300 0.114 0.000 1.154 283 I CB 1.526 39.562 38.000 0.061 0.000 1.315 283 I HN 0.182 nan 8.210 nan 0.000 0.448 284 L N 8.193 129.489 121.223 0.122 0.000 2.305 284 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 284 L C -0.749 176.176 176.870 0.091 0.000 1.013 284 L CA -0.341 54.563 54.840 0.107 0.000 0.819 284 L CB 1.602 43.720 42.059 0.098 0.000 1.227 284 L HN 0.309 nan 8.230 nan 0.000 0.417 285 V N 6.333 126.303 119.914 0.092 0.000 2.349 285 V HA 0.653 4.773 4.120 -0.000 0.000 0.284 285 V C -0.281 175.855 176.094 0.070 0.000 1.014 285 V CA -0.568 61.787 62.300 0.091 0.000 0.826 285 V CB 1.047 32.934 31.823 0.107 0.000 1.009 285 V HN 0.883 nan 8.190 nan 0.000 0.431 286 R N 2.102 122.634 120.500 0.053 0.000 2.740 286 R HA 0.606 4.946 4.340 -0.000 0.000 0.273 286 R C -0.905 175.400 176.300 0.009 0.000 0.998 286 R CA -0.763 55.348 56.100 0.018 0.000 0.900 286 R CB 1.601 31.909 30.300 0.013 0.000 1.223 286 R HN 0.431 nan 8.270 nan 0.000 0.466 287 D N 0.190 120.576 120.400 -0.024 0.000 2.837 287 D HA -0.160 4.480 4.640 -0.000 0.000 0.230 287 D C -0.824 175.464 176.300 -0.020 0.000 1.152 287 D CA 1.054 55.036 54.000 -0.030 0.000 0.736 287 D CB -0.833 39.957 40.800 -0.017 0.000 1.084 287 D HN 0.616 nan 8.370 nan 0.000 0.429 288 N N 0.222 118.910 118.700 -0.019 0.000 2.482 288 N HA 0.582 5.322 4.740 -0.000 0.000 0.279 288 N C -0.216 175.272 175.510 -0.037 0.000 1.182 288 N CA -0.526 52.549 53.050 0.042 0.000 0.969 288 N CB 1.828 40.435 38.487 0.202 0.000 1.201 288 N HN 0.074 nan 8.380 nan 0.000 0.523 289 L N 1.053 122.308 121.223 0.053 0.000 2.404 289 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 289 L C -1.437 175.528 176.870 0.157 0.000 0.980 289 L CA -0.646 54.204 54.840 0.017 0.000 0.836 289 L CB 1.492 43.552 42.059 0.002 0.000 1.238 289 L HN 0.187 nan 8.230 nan 0.000 0.408 290 V N 6.911 126.897 119.914 0.121 0.000 2.357 290 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 290 V C 0.010 176.202 176.094 0.164 0.000 1.018 290 V CA -0.281 62.161 62.300 0.236 0.000 0.841 290 V CB 1.317 33.323 31.823 0.306 0.000 0.991 290 V HN 0.598 nan 8.190 nan 0.000 0.437 291 I N 4.182 124.838 120.570 0.143 0.000 2.428 291 I HA 0.508 4.678 4.170 -0.000 0.000 0.279 291 I C -0.044 176.141 176.117 0.114 0.000 1.040 291 I CA 0.085 61.451 61.300 0.110 0.000 1.171 291 I CB 1.492 39.538 38.000 0.078 0.000 1.312 291 I HN 0.597 nan 8.210 nan 0.000 0.470 292 S N 4.300 120.069 115.700 0.115 0.000 2.382 292 S HA 0.126 4.596 4.470 -0.000 0.000 0.228 292 S C 0.378 175.036 174.600 0.097 0.000 0.996 292 S CA -0.537 57.728 58.200 0.109 0.000 1.094 292 S CB 1.205 64.480 63.200 0.125 0.000 1.209 292 S HN 0.692 nan 8.310 nan 0.000 0.420 293 Q N 4.102 123.953 119.800 0.086 0.000 2.152 293 Q HA -0.044 4.296 4.340 -0.000 0.000 0.206 293 Q C 1.902 177.955 176.000 0.089 0.000 0.985 293 Q CA 2.585 58.434 55.803 0.077 0.000 0.863 293 Q CB -0.220 28.559 28.738 0.068 0.000 0.904 293 Q HN 0.874 nan 8.270 nan 0.000 0.422 294 A N -0.264 122.616 122.820 0.102 0.000 2.066 294 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 294 A C 1.288 178.974 177.584 0.168 0.000 1.157 294 A CA 0.654 52.767 52.037 0.128 0.000 0.670 294 A CB -0.426 18.639 19.000 0.107 0.000 0.804 294 A HN 0.344 nan 8.150 nan 0.000 0.453 295 S N -0.379 115.395 115.700 0.123 0.000 2.537 295 S HA 0.039 4.509 4.470 -0.000 0.000 0.286 295 S C 0.755 175.464 174.600 0.182 0.000 1.299 295 S CA -0.184 58.078 58.200 0.102 0.000 1.067 295 S CB -0.170 63.067 63.200 0.061 0.000 0.864 295 S HN 0.598 nan 8.310 nan 0.000 0.494 296 H N 3.064 122.099 119.070 -0.058 0.000 2.551 296 H HA 0.272 4.828 4.556 -0.000 0.000 0.266 296 H C 1.037 176.302 175.328 -0.106 0.000 0.977 296 H CA -0.041 55.965 56.048 -0.069 0.000 1.163 296 H CB 0.412 30.132 29.762 -0.069 0.000 1.381 296 H HN 0.731 nan 8.280 nan 0.000 0.581 297 G N -1.146 107.645 108.800 -0.016 0.000 2.498 297 G HA2 0.245 4.204 3.960 -0.000 0.000 0.301 297 G HA3 0.245 4.204 3.960 -0.000 0.000 0.301 297 G C 0.455 175.237 174.900 -0.197 0.000 1.577 297 G CA -0.286 44.733 45.100 -0.134 0.000 0.868 297 G HN 0.131 nan 8.290 nan 0.000 0.599 298 G N -0.294 108.303 108.800 -0.339 0.000 2.456 298 G HA2 0.354 4.314 3.960 -0.000 0.000 0.213 298 G HA3 0.354 4.314 3.960 -0.000 0.000 0.213 298 G C 0.457 175.172 174.900 -0.309 0.000 1.215 298 G CA 1.001 45.820 45.100 -0.469 0.000 0.805 298 G HN 1.057 nan 8.290 nan 0.000 0.537 299 L N 1.114 122.136 121.223 -0.334 0.000 2.319 299 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 299 L C -0.993 175.740 176.870 -0.229 0.000 1.005 299 L CA -0.616 54.135 54.840 -0.149 0.000 0.828 299 L CB 2.205 44.319 42.059 0.092 0.000 1.227 299 L HN -0.027 nan 8.230 nan 0.000 0.415 300 V N 5.786 125.577 119.914 -0.204 0.000 2.604 300 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 300 V C -0.401 175.570 176.094 -0.204 0.000 1.043 300 V CA -0.651 61.516 62.300 -0.222 0.000 0.888 300 V CB 1.987 33.671 31.823 -0.231 0.000 0.995 300 V HN 0.477 nan 8.190 nan 0.000 0.429 301 I N 3.353 123.800 120.570 -0.206 0.000 2.406 301 I HA 0.845 5.015 4.170 -0.000 0.000 0.290 301 I C 0.637 176.617 176.117 -0.228 0.000 0.999 301 I CA 0.139 61.323 61.300 -0.194 0.000 1.124 301 I CB 0.746 38.649 38.000 -0.161 0.000 1.289 301 I HN 0.943 nan 8.210 nan 0.000 0.441 302 G N 4.851 113.508 108.800 -0.239 0.000 2.660 302 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.247 302 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.247 302 G C 0.421 175.115 174.900 -0.344 0.000 1.328 302 G CA 0.012 44.945 45.100 -0.279 0.000 0.884 302 G HN 0.849 nan 8.290 nan 0.000 0.531 303 S N -0.901 114.528 115.700 -0.451 0.000 2.527 303 S HA 0.163 4.633 4.470 -0.000 0.000 0.222 303 S C 0.786 175.233 174.600 -0.254 0.000 0.985 303 S CA 1.481 59.384 58.200 -0.496 0.000 0.921 303 S CB 0.132 62.748 63.200 -0.972 0.000 0.772 303 S HN 0.664 nan 8.310 nan 0.000 0.529 304 E N 2.163 122.257 120.200 -0.176 0.000 1.802 304 E HA 0.254 4.604 4.350 -0.000 0.000 0.265 304 E C -0.063 176.466 176.600 -0.119 0.000 1.168 304 E CA -0.091 56.253 56.400 -0.094 0.000 1.033 304 E CB 0.192 29.884 29.700 -0.013 0.000 1.095 304 E HN 0.667 nan 8.360 nan 0.000 0.436 305 M N -1.639 117.875 119.600 -0.143 0.000 2.705 305 M HA 0.365 4.845 4.480 -0.000 0.000 0.387 305 M C 0.544 176.725 176.300 -0.199 0.000 1.204 305 M CA -0.200 54.993 55.300 -0.179 0.000 0.905 305 M CB 0.116 32.598 32.600 -0.198 0.000 1.394 305 M HN -0.073 nan 8.290 nan 0.000 0.515 306 S N 0.997 116.608 115.700 -0.149 0.000 2.442 306 S HA 0.034 4.504 4.470 -0.000 0.000 0.236 306 S C 1.808 176.306 174.600 -0.169 0.000 1.007 306 S CA 1.450 59.565 58.200 -0.142 0.000 0.965 306 S CB -0.455 62.677 63.200 -0.114 0.000 0.773 306 S HN 0.815 nan 8.310 nan 0.000 0.504 307 G N 0.457 109.145 108.800 -0.187 0.000 2.880 307 G HA2 0.455 4.415 3.960 -0.000 0.000 0.209 307 G HA3 0.455 4.415 3.960 -0.000 0.000 0.209 307 G C 0.579 175.263 174.900 -0.361 0.000 1.157 307 G CA 0.204 45.189 45.100 -0.192 0.000 0.779 307 G HN 0.832 nan 8.290 nan 0.000 0.539 308 G N -1.744 106.703 108.800 -0.588 0.000 2.697 308 G HA2 0.186 4.146 3.960 -0.000 0.000 0.686 308 G HA3 0.186 4.146 3.960 -0.000 0.000 0.686 308 G C -1.080 173.409 174.900 -0.684 0.000 1.179 308 G CA -0.472 43.862 45.100 -1.276 0.000 0.765 308 G HN 0.872 nan 8.290 nan 0.000 0.649 309 V N 2.265 121.852 119.914 -0.545 0.000 2.623 309 V HA 0.924 5.044 4.120 -0.000 0.000 0.304 309 V C 0.221 176.336 176.094 0.035 0.000 1.054 309 V CA -0.335 61.857 62.300 -0.180 0.000 0.882 309 V CB 1.797 33.530 31.823 -0.149 0.000 1.002 309 V HN 1.411 nan 8.190 nan 0.000 0.424 310 R N 2.660 123.192 120.500 0.052 0.000 2.739 310 R HA 0.652 4.992 4.340 -0.000 0.000 0.271 310 R C -0.669 175.596 176.300 -0.057 0.000 1.010 310 R CA -0.965 55.175 56.100 0.067 0.000 0.897 310 R CB 0.966 31.340 30.300 0.123 0.000 1.236 310 R HN 0.410 nan 8.270 nan 0.000 0.466 311 N N -0.403 118.297 118.700 0.000 0.000 2.671 311 N HA -0.123 4.617 4.740 -0.000 0.000 0.261 311 N C -1.316 174.231 175.510 0.061 0.000 1.053 311 N CA 0.767 53.819 53.050 0.003 0.000 0.732 311 N CB -0.879 37.382 38.487 -0.378 0.000 0.887 311 N HN 0.408 nan 8.380 nan 0.000 0.546 312 V N 0.814 120.835 119.914 0.178 0.000 2.448 312 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 312 V C 0.432 176.698 176.094 0.286 0.000 1.025 312 V CA -0.785 61.617 62.300 0.170 0.000 0.859 312 V CB 2.407 34.293 31.823 0.104 0.000 0.988 312 V HN 0.064 nan 8.190 nan 0.000 0.431 313 V N 4.020 124.069 119.914 0.225 0.000 2.409 313 V HA 0.771 4.891 4.120 -0.000 0.000 0.291 313 V C 0.243 176.441 176.094 0.172 0.000 1.020 313 V CA -0.511 61.925 62.300 0.227 0.000 0.848 313 V CB 1.715 33.609 31.823 0.119 0.000 0.990 313 V HN 0.961 nan 8.190 nan 0.000 0.430 314 A N 5.822 128.758 122.820 0.192 0.000 2.293 314 A HA 0.804 5.124 4.320 -0.000 0.000 0.312 314 A C -0.222 177.361 177.584 -0.003 0.000 1.309 314 A CA -0.603 51.511 52.037 0.127 0.000 0.839 314 A CB 0.570 19.718 19.000 0.247 0.000 1.155 314 A HN 0.802 nan 8.150 nan 0.000 0.501 315 R N 2.562 123.052 120.500 -0.017 0.000 2.621 315 R HA 0.412 4.752 4.340 -0.000 0.000 0.292 315 R C -0.250 176.004 176.300 -0.078 0.000 0.969 315 R CA -0.452 55.614 56.100 -0.058 0.000 0.887 315 R CB 0.744 31.033 30.300 -0.018 0.000 1.180 315 R HN 0.790 nan 8.270 nan 0.000 0.450 316 N N 2.054 120.689 118.700 -0.108 0.000 2.738 316 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 316 N C -1.602 173.830 175.510 -0.130 0.000 1.047 316 N CA 0.749 53.739 53.050 -0.099 0.000 0.707 316 N CB -0.845 37.606 38.487 -0.061 0.000 0.937 316 N HN 0.635 nan 8.380 nan 0.000 0.545 317 N N -0.729 117.849 118.700 -0.203 0.000 2.472 317 N HA 0.520 5.260 4.740 -0.000 0.000 0.289 317 N C -0.583 174.655 175.510 -0.453 0.000 1.156 317 N CA -0.382 52.461 53.050 -0.346 0.000 0.940 317 N CB 1.632 39.850 38.487 -0.448 0.000 1.200 317 N HN -0.043 nan 8.380 nan 0.000 0.511 318 V N 2.230 121.823 119.914 -0.534 0.000 2.444 318 V HA 0.359 4.479 4.120 -0.000 0.000 0.294 318 V C -1.338 174.477 176.094 -0.465 0.000 1.022 318 V CA -0.631 61.449 62.300 -0.366 0.000 0.850 318 V CB 0.543 32.274 31.823 -0.153 0.000 0.992 318 V HN 0.498 nan 8.190 nan 0.000 0.426 319 Y N 4.651 124.986 120.300 0.058 0.000 2.341 319 Y HA 0.737 5.287 4.550 -0.000 0.000 0.338 319 Y C 0.111 176.048 175.900 0.060 0.000 0.965 319 Y CA -0.821 57.319 58.100 0.068 0.000 1.108 319 Y CB 1.885 40.396 38.460 0.085 0.000 1.180 319 Y HN 0.448 nan 8.280 nan 0.000 0.458 320 M N 3.393 123.106 119.600 0.189 0.000 2.259 320 M HA 0.300 4.780 4.480 -0.000 0.000 0.304 320 M C -0.331 176.038 176.300 0.115 0.000 1.019 320 M CA -0.520 54.856 55.300 0.126 0.000 0.922 320 M CB 1.690 34.342 32.600 0.086 0.000 1.600 320 M HN 0.814 nan 8.290 nan 0.000 0.433 321 N N -1.156 117.600 118.700 0.093 0.000 2.936 321 N HA -0.127 4.613 4.740 -0.000 0.000 0.236 321 N C -0.142 175.412 175.510 0.073 0.000 0.930 321 N CA 1.053 54.148 53.050 0.075 0.000 0.966 321 N CB -1.838 36.691 38.487 0.070 0.000 1.090 321 N HN 0.647 nan 8.380 nan 0.000 0.592 322 V N -1.202 118.763 119.914 0.085 0.000 3.096 322 V HA 0.136 4.256 4.120 -0.000 0.000 0.306 322 V C 1.654 177.766 176.094 0.030 0.000 1.088 322 V CA -0.015 62.324 62.300 0.064 0.000 1.129 322 V CB 0.920 32.781 31.823 0.063 0.000 1.014 322 V HN 0.138 nan 8.190 nan 0.000 0.486 323 E N 1.629 121.837 120.200 0.013 0.000 2.072 323 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 323 E C 0.364 176.940 176.600 -0.040 0.000 0.985 323 E CA 1.115 57.503 56.400 -0.019 0.000 0.801 323 E CB 0.150 29.817 29.700 -0.054 0.000 0.750 323 E HN 0.704 nan 8.360 nan 0.000 0.452 324 R N -1.729 118.730 120.500 -0.068 0.000 2.626 324 R HA 0.432 4.772 4.340 -0.000 0.000 0.274 324 R C -0.128 176.057 176.300 -0.193 0.000 1.031 324 R CA -0.133 55.897 56.100 -0.118 0.000 0.898 324 R CB 1.638 31.854 30.300 -0.141 0.000 1.222 324 R HN -0.038 nan 8.270 nan 0.000 0.455 325 A N 2.112 124.795 122.820 -0.229 0.000 1.861 325 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 325 A C 0.226 177.460 177.584 -0.584 0.000 1.199 325 A CA 0.960 52.778 52.037 -0.366 0.000 0.613 325 A CB 0.115 19.044 19.000 -0.120 0.000 0.846 325 A HN 0.374 nan 8.150 nan 0.000 0.446 326 L N -0.525 120.325 121.223 -0.623 0.000 2.381 326 L HA 0.651 4.991 4.340 -0.000 0.000 0.274 326 L C -0.490 176.114 176.870 -0.444 0.000 0.988 326 L CA -0.484 53.901 54.840 -0.758 0.000 0.824 326 L CB 1.721 43.061 42.059 -1.199 0.000 1.263 326 L HN 0.294 nan 8.230 nan 0.000 0.410 327 R N 4.785 125.071 120.500 -0.356 0.000 2.514 327 R HA 0.665 5.005 4.340 -0.000 0.000 0.296 327 R C -2.036 174.122 176.300 -0.236 0.000 1.012 327 R CA -0.681 55.264 56.100 -0.259 0.000 0.897 327 R CB 1.220 31.392 30.300 -0.213 0.000 1.184 327 R HN 0.616 nan 8.270 nan 0.000 0.440 328 L N 4.585 125.681 121.223 -0.212 0.000 2.305 328 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 328 L C -0.610 176.156 176.870 -0.173 0.000 1.013 328 L CA -0.228 54.496 54.840 -0.192 0.000 0.819 328 L CB 1.735 43.687 42.059 -0.178 0.000 1.227 328 L HN 0.476 nan 8.230 nan 0.000 0.417 329 K N 1.977 122.251 120.400 -0.210 0.000 2.397 329 K HA 0.862 5.182 4.320 -0.000 0.000 0.253 329 K C -0.598 175.852 176.600 -0.249 0.000 0.932 329 K CA -0.749 55.394 56.287 -0.239 0.000 0.795 329 K CB 2.686 34.909 32.500 -0.461 0.000 1.159 329 K HN 0.531 nan 8.250 nan 0.000 0.424 330 T N 1.163 115.640 114.554 -0.129 0.000 2.693 330 T HA 0.435 4.785 4.350 -0.000 0.000 0.304 330 T C -2.006 172.717 174.700 0.039 0.000 1.471 330 T CA -0.691 61.363 62.100 -0.077 0.000 0.993 330 T CB 1.271 70.096 68.868 -0.072 0.000 1.554 330 T HN 0.916 nan 8.240 nan 0.000 0.496 331 N N -0.982 117.748 118.700 0.050 0.000 3.106 331 N HA 0.328 5.068 4.740 -0.000 0.000 0.253 331 N C 0.315 175.861 175.510 0.060 0.000 1.506 331 N CA -0.071 53.020 53.050 0.069 0.000 0.876 331 N CB 0.544 39.095 38.487 0.107 0.000 1.452 331 N HN 0.483 nan 8.380 nan 0.000 0.542 332 S N -1.405 114.330 115.700 0.059 0.000 2.660 332 S HA 0.060 4.530 4.470 -0.000 0.000 0.223 332 S C 0.712 175.388 174.600 0.127 0.000 0.963 332 S CA -0.209 58.034 58.200 0.071 0.000 0.932 332 S CB -0.485 62.734 63.200 0.032 0.000 0.775 332 S HN 0.522 nan 8.310 nan 0.000 0.531 333 R N 0.874 121.448 120.500 0.124 0.000 2.246 333 R HA 0.258 4.598 4.340 -0.000 0.000 0.199 333 R C 1.689 178.059 176.300 0.117 0.000 0.984 333 R CA 0.060 56.257 56.100 0.161 0.000 1.015 333 R CB -0.186 30.177 30.300 0.106 0.000 0.930 333 R HN 0.335 nan 8.270 nan 0.000 0.475 334 R N 0.747 121.293 120.500 0.077 0.000 2.100 334 R HA 0.093 4.433 4.340 -0.000 0.000 0.220 334 R C 1.298 177.592 176.300 -0.010 0.000 1.091 334 R CA 0.894 56.998 56.100 0.005 0.000 0.986 334 R CB -0.539 29.754 30.300 -0.013 0.000 0.888 334 R HN 0.311 nan 8.270 nan 0.000 0.444 335 G N 0.088 108.939 108.800 0.084 0.000 2.574 335 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.282 335 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.282 335 G C 0.504 175.417 174.900 0.022 0.000 1.257 335 G CA 0.539 45.698 45.100 0.099 0.000 0.956 335 G HN 0.724 nan 8.290 nan 0.000 0.560 336 G N -1.907 106.905 108.800 0.020 0.000 2.601 336 G HA2 0.406 4.366 3.960 -0.000 0.000 0.252 336 G HA3 0.406 4.366 3.960 -0.000 0.000 0.252 336 G C -0.065 174.867 174.900 0.054 0.000 1.294 336 G CA 1.459 46.533 45.100 -0.043 0.000 0.912 336 G HN 2.693 nan 8.290 nan 0.000 0.574 337 Y N -3.634 116.643 120.300 -0.037 0.000 2.609 337 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 337 Y C -0.412 175.449 175.900 -0.065 0.000 1.129 337 Y CA -1.698 56.375 58.100 -0.045 0.000 1.040 337 Y CB 1.212 39.648 38.460 -0.039 0.000 1.310 337 Y HN 0.708 nan 8.280 nan 0.000 0.460 338 M N 2.905 122.575 119.600 0.117 0.000 2.204 338 M HA 0.486 4.966 4.480 -0.000 0.000 0.293 338 M C -1.513 174.828 176.300 0.068 0.000 0.994 338 M CA -0.374 54.953 55.300 0.046 0.000 0.925 338 M CB 2.453 35.016 32.600 -0.061 0.000 1.577 338 M HN 0.864 nan 8.290 nan 0.000 0.439 339 E N 1.493 121.747 120.200 0.090 0.000 2.390 339 E HA 0.449 4.799 4.350 -0.000 0.000 0.280 339 E C -0.916 175.690 176.600 0.010 0.000 0.992 339 E CA -1.061 55.346 56.400 0.010 0.000 0.790 339 E CB 1.077 30.780 29.700 0.004 0.000 1.248 339 E HN 0.551 nan 8.360 nan 0.000 0.447 340 N N 0.651 119.334 118.700 -0.028 0.000 2.708 340 N HA -0.110 4.630 4.740 -0.000 0.000 0.255 340 N C -1.210 174.297 175.510 -0.004 0.000 1.046 340 N CA 0.777 53.857 53.050 0.049 0.000 0.715 340 N CB -0.889 37.757 38.487 0.265 0.000 0.895 340 N HN 0.510 nan 8.380 nan 0.000 0.545 341 I N 0.812 121.246 120.570 -0.228 0.000 2.339 341 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 341 I C 0.319 176.316 176.117 -0.200 0.000 0.994 341 I CA -0.356 60.890 61.300 -0.090 0.000 1.191 341 I CB 0.344 38.286 38.000 -0.097 0.000 1.343 341 I HN -0.027 nan 8.210 nan 0.000 0.458 342 F N 6.405 126.482 119.950 0.212 0.000 2.427 342 F HA 0.377 4.904 4.527 -0.000 0.000 0.348 342 F C -0.250 175.709 175.800 0.265 0.000 1.125 342 F CA -0.628 57.527 58.000 0.257 0.000 0.989 342 F CB 1.614 40.730 39.000 0.192 0.000 1.165 342 F HN 0.242 nan 8.300 nan 0.000 0.442 343 F N 6.118 126.196 119.950 0.214 0.000 2.359 343 F HA 0.583 5.110 4.527 -0.000 0.000 0.370 343 F C -1.219 174.673 175.800 0.153 0.000 1.077 343 F CA -0.952 57.134 58.000 0.144 0.000 1.136 343 F CB 0.185 39.223 39.000 0.063 0.000 1.387 343 F HN 0.134 nan 8.300 nan 0.000 0.468 344 I N 4.512 125.055 120.570 -0.045 0.000 2.509 344 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 344 I C -0.181 175.873 176.117 -0.106 0.000 1.020 344 I CA -0.677 60.620 61.300 -0.007 0.000 1.088 344 I CB 1.604 39.644 38.000 0.067 0.000 1.267 344 I HN 0.424 nan 8.210 nan 0.000 0.430 345 D N 2.659 123.021 120.400 -0.063 0.000 2.870 345 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 345 D C 0.093 176.329 176.300 -0.106 0.000 1.147 345 D CA 0.796 54.760 54.000 -0.061 0.000 0.757 345 D CB -0.854 39.919 40.800 -0.045 0.000 1.091 345 D HN 0.547 nan 8.370 nan 0.000 0.429 346 N N -0.289 118.311 118.700 -0.167 0.000 2.489 346 N HA 0.494 5.234 4.740 -0.000 0.000 0.284 346 N C 0.023 175.524 175.510 -0.014 0.000 1.158 346 N CA -0.298 52.651 53.050 -0.169 0.000 0.965 346 N CB 1.907 40.132 38.487 -0.436 0.000 1.195 346 N HN -0.136 nan 8.380 nan 0.000 0.506 347 V N 0.453 120.383 119.914 0.026 0.000 2.540 347 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 347 V C -0.422 175.778 176.094 0.176 0.000 1.035 347 V CA -0.874 61.471 62.300 0.075 0.000 0.873 347 V CB 1.404 33.240 31.823 0.022 0.000 0.992 347 V HN 0.802 nan 8.190 nan 0.000 0.428 348 A N 4.234 127.171 122.820 0.194 0.000 2.353 348 A HA 0.828 5.148 4.320 -0.000 0.000 0.299 348 A C -0.886 176.780 177.584 0.137 0.000 1.089 348 A CA -0.589 51.584 52.037 0.226 0.000 0.736 348 A CB 1.742 20.887 19.000 0.243 0.000 1.195 348 A HN 1.342 nan 8.150 nan 0.000 0.447 349 V N 2.607 122.593 119.914 0.120 0.000 2.540 349 V HA 0.595 4.715 4.120 -0.000 0.000 0.302 349 V C -0.103 176.036 176.094 0.075 0.000 1.035 349 V CA -0.531 61.818 62.300 0.082 0.000 0.873 349 V CB 1.225 33.086 31.823 0.064 0.000 0.992 349 V HN 0.963 nan 8.190 nan 0.000 0.428 350 N N 2.709 121.443 118.700 0.058 0.000 2.738 350 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 350 N C -0.146 175.395 175.510 0.050 0.000 1.047 350 N CA 1.057 54.136 53.050 0.048 0.000 0.707 350 N CB -1.204 37.310 38.487 0.045 0.000 0.937 350 N HN 0.742 nan 8.380 nan 0.000 0.545 351 V N 0.883 120.828 119.914 0.051 0.000 2.673 351 V HA 0.018 4.138 4.120 -0.000 0.000 0.303 351 V C 1.778 177.888 176.094 0.028 0.000 1.046 351 V CA 0.937 63.261 62.300 0.040 0.000 1.126 351 V CB 1.466 33.310 31.823 0.036 0.000 0.934 351 V HN 0.596 nan 8.190 nan 0.000 0.487 352 S N 2.346 118.058 115.700 0.021 0.000 2.475 352 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 352 S C 1.010 175.620 174.600 0.016 0.000 1.042 352 S CA -0.097 58.113 58.200 0.016 0.000 0.935 352 S CB 0.249 63.457 63.200 0.013 0.000 0.801 352 S HN 0.743 nan 8.310 nan 0.000 0.509 353 E N 1.586 121.795 120.200 0.014 0.000 2.343 353 E HA 0.381 4.731 4.350 -0.000 0.000 0.223 353 E C -0.432 176.216 176.600 0.080 0.000 0.977 353 E CA 0.562 56.983 56.400 0.035 0.000 1.027 353 E CB -0.186 29.507 29.700 -0.012 0.000 1.769 353 E HN 0.475 nan 8.360 nan 0.000 0.531 354 E N 0.191 120.407 120.200 0.027 0.000 2.234 354 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 354 E C 0.697 177.281 176.600 -0.026 0.000 0.877 354 E CA -0.220 56.198 56.400 0.031 0.000 0.758 354 E CB 2.653 32.325 29.700 -0.046 0.000 1.170 354 E HN -0.158 nan 8.360 nan 0.000 0.415 355 V N 2.068 121.977 119.914 -0.008 0.000 2.307 355 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 355 V C 0.757 176.784 176.094 -0.112 0.000 1.045 355 V CA 1.259 63.538 62.300 -0.034 0.000 1.024 355 V CB -0.275 31.554 31.823 0.011 0.000 0.651 355 V HN 0.603 nan 8.190 nan 0.000 0.449 356 I N 0.200 120.702 120.570 -0.112 0.000 2.418 356 I HA 0.520 4.689 4.170 -0.000 0.000 0.287 356 I C -0.328 175.687 176.117 -0.170 0.000 1.008 356 I CA -0.484 60.707 61.300 -0.182 0.000 1.104 356 I CB 1.847 39.752 38.000 -0.158 0.000 1.264 356 I HN 0.034 nan 8.210 nan 0.000 0.438 357 R N 7.264 127.641 120.500 -0.205 0.000 2.476 357 R HA 0.705 5.045 4.340 -0.000 0.000 0.305 357 R C -1.817 174.369 176.300 -0.190 0.000 0.965 357 R CA -0.281 55.704 56.100 -0.191 0.000 0.867 357 R CB 1.095 31.287 30.300 -0.179 0.000 1.176 357 R HN 0.600 nan 8.270 nan 0.000 0.447 358 I N 3.782 124.249 120.570 -0.173 0.000 2.439 358 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 358 I C -0.766 175.276 176.117 -0.126 0.000 1.021 358 I CA -0.972 60.236 61.300 -0.153 0.000 1.091 358 I CB 2.010 39.918 38.000 -0.154 0.000 1.242 358 I HN 0.530 nan 8.210 nan 0.000 0.439 359 N N 6.292 124.933 118.700 -0.099 0.000 2.461 359 N HA 0.409 5.149 4.740 -0.000 0.000 0.284 359 N C -0.618 174.876 175.510 -0.026 0.000 1.049 359 N CA -0.453 52.561 53.050 -0.060 0.000 0.889 359 N CB 1.868 40.334 38.487 -0.035 0.000 1.365 359 N HN 0.456 nan 8.380 nan 0.000 0.499 360 L N 2.960 124.174 121.223 -0.016 0.000 2.741 360 L HA 0.397 4.737 4.340 -0.000 0.000 0.237 360 L C 0.844 177.731 176.870 0.028 0.000 1.178 360 L CA 0.299 55.141 54.840 0.003 0.000 0.973 360 L CB 0.016 42.072 42.059 -0.005 0.000 1.255 360 L HN 0.470 nan 8.230 nan 0.000 0.498 361 R N -1.645 118.877 120.500 0.036 0.000 2.700 361 R HA 0.166 4.506 4.340 -0.000 0.000 0.399 361 R C -0.559 175.769 176.300 0.046 0.000 1.115 361 R CA -0.503 55.616 56.100 0.032 0.000 1.058 361 R CB 0.259 30.561 30.300 0.003 0.000 1.389 361 R HN 0.018 nan 8.270 nan 0.000 0.582 362 Y N 2.184 122.461 120.300 -0.039 0.000 2.810 362 Y HA -0.185 4.365 4.550 -0.000 0.000 0.332 362 Y C 0.535 176.420 175.900 -0.024 0.000 1.243 362 Y CA 0.735 58.812 58.100 -0.038 0.000 1.537 362 Y CB 0.246 38.682 38.460 -0.041 0.000 1.265 362 Y HN 0.371 nan 8.280 nan 0.000 0.572 363 D N 3.115 123.120 120.400 -0.658 0.000 3.070 363 D HA -0.354 4.286 4.640 -0.000 0.000 0.220 363 D C -0.058 176.131 176.300 -0.185 0.000 1.176 363 D CA 1.519 55.253 54.000 -0.444 0.000 0.924 363 D CB -1.259 39.307 40.800 -0.389 0.000 1.124 363 D HN 0.876 nan 8.370 nan 0.000 0.411 364 N N -0.115 118.511 118.700 -0.124 0.000 2.721 364 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 364 N C -0.585 174.905 175.510 -0.034 0.000 1.072 364 N CA 1.285 54.298 53.050 -0.062 0.000 0.710 364 N CB -0.727 37.723 38.487 -0.062 0.000 0.993 364 N HN 0.581 nan 8.380 nan 0.000 0.547 365 E N 0.420 120.610 120.200 -0.016 0.000 2.195 365 E HA 0.416 4.766 4.350 -0.000 0.000 0.271 365 E C -0.386 176.230 176.600 0.027 0.000 0.923 365 E CA -0.432 55.973 56.400 0.008 0.000 0.790 365 E CB 1.710 31.423 29.700 0.021 0.000 1.155 365 E HN 0.147 nan 8.360 nan 0.000 0.402 366 E N 0.512 120.728 120.200 0.026 0.000 2.336 366 E HA 0.684 5.034 4.350 -0.000 0.000 0.267 366 E C -0.437 176.187 176.600 0.039 0.000 0.906 366 E CA -0.866 55.550 56.400 0.026 0.000 0.781 366 E CB 2.353 32.057 29.700 0.008 0.000 1.261 366 E HN 0.597 nan 8.360 nan 0.000 0.436 367 G N 0.576 109.400 108.800 0.040 0.000 2.664 367 G HA2 0.197 4.157 3.960 -0.000 0.000 0.303 367 G HA3 0.197 4.157 3.960 -0.000 0.000 0.303 367 G C -0.734 174.148 174.900 -0.031 0.000 1.243 367 G CA -0.435 44.693 45.100 0.046 0.000 0.826 367 G HN 0.380 nan 8.290 nan 0.000 0.498 368 E N -0.507 119.606 120.200 -0.146 0.000 2.501 368 E HA 0.306 4.656 4.350 -0.000 0.000 0.200 368 E C -1.090 175.152 176.600 -0.596 0.000 1.016 368 E CA -0.011 56.144 56.400 -0.408 0.000 0.921 368 E CB 0.402 29.769 29.700 -0.555 0.000 1.034 368 E HN 0.347 nan 8.360 nan 0.000 0.468 369 Y N 0.343 120.644 120.300 0.001 0.000 2.863 369 Y HA 0.336 4.886 4.550 -0.000 0.000 0.348 369 Y C -0.320 175.581 175.900 0.002 0.000 1.028 369 Y CA -0.808 57.294 58.100 0.003 0.000 1.213 369 Y CB 0.414 38.877 38.460 0.005 0.000 1.120 369 Y HN -0.156 nan 8.280 nan 0.000 0.598 370 L N 6.102 127.371 121.223 0.077 0.000 2.477 370 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 370 L C -2.031 174.878 176.870 0.066 0.000 1.157 370 L CA -1.722 53.148 54.840 0.049 0.000 0.889 370 L CB 0.318 42.383 42.059 0.011 0.000 1.158 370 L HN 0.274 nan 8.230 nan 0.000 0.473 371 P HA 0.116 nan 4.420 nan 0.000 0.279 371 P C -0.651 176.679 177.300 0.049 0.000 1.239 371 P CA -0.349 62.780 63.100 0.049 0.000 0.789 371 P CB 1.336 33.048 31.700 0.020 0.000 0.933 372 V N 4.103 124.064 119.914 0.078 0.000 2.408 372 V HA 0.140 4.260 4.120 -0.000 0.000 0.267 372 V C 0.412 176.540 176.094 0.056 0.000 1.047 372 V CA -0.187 62.154 62.300 0.068 0.000 0.937 372 V CB 1.088 32.962 31.823 0.084 0.000 0.999 372 V HN 0.263 nan 8.190 nan 0.000 0.472 373 V N 7.163 127.085 119.914 0.014 0.000 2.380 373 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 373 V C -0.165 175.900 176.094 -0.049 0.000 1.015 373 V CA -0.678 61.609 62.300 -0.022 0.000 0.834 373 V CB 1.253 33.051 31.823 -0.042 0.000 1.009 373 V HN 1.090 nan 8.190 nan 0.000 0.428 374 R N 2.014 122.469 120.500 -0.075 0.000 2.752 374 R HA 0.747 5.087 4.340 -0.000 0.000 0.271 374 R C -0.207 175.971 176.300 -0.203 0.000 1.026 374 R CA -0.857 55.173 56.100 -0.116 0.000 0.901 374 R CB 0.972 31.233 30.300 -0.065 0.000 1.243 374 R HN 0.296 nan 8.270 nan 0.000 0.463 375 S N -0.992 114.522 115.700 -0.309 0.000 3.667 375 S HA -0.089 4.381 4.470 -0.000 0.000 0.405 375 S C -0.516 173.505 174.600 -0.966 0.000 0.913 375 S CA 0.592 58.449 58.200 -0.571 0.000 1.288 375 S CB -1.364 61.775 63.200 -0.102 0.000 0.905 375 S HN 0.439 nan 8.310 nan 0.000 0.550 376 V N 2.526 121.813 119.914 -1.045 0.000 2.417 376 V HA 0.708 4.828 4.120 -0.000 0.000 0.291 376 V C -0.179 175.316 176.094 -0.998 0.000 1.024 376 V CA -0.465 61.338 62.300 -0.828 0.000 0.861 376 V CB 1.194 32.757 31.823 -0.433 0.000 0.985 376 V HN 0.453 nan 8.190 nan 0.000 0.436 377 F N 3.453 123.238 119.950 -0.276 0.000 2.499 377 F HA 0.632 5.159 4.527 -0.000 0.000 0.333 377 F C -0.141 175.673 175.800 0.023 0.000 1.138 377 F CA -0.906 57.013 58.000 -0.136 0.000 0.945 377 F CB 1.917 40.820 39.000 -0.161 0.000 1.181 377 F HN 0.155 nan 8.300 nan 0.000 0.435 378 V N 3.529 123.562 119.914 0.198 0.000 2.384 378 V HA 0.582 4.702 4.120 -0.000 0.000 0.287 378 V C -0.497 175.721 176.094 0.207 0.000 1.020 378 V CA -0.775 61.667 62.300 0.236 0.000 0.850 378 V CB 1.712 33.640 31.823 0.175 0.000 0.987 378 V HN 0.686 nan 8.190 nan 0.000 0.436 379 K N 4.246 124.766 120.400 0.200 0.000 2.468 379 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 379 K C 0.099 176.760 176.600 0.101 0.000 0.932 379 K CA -0.480 55.894 56.287 0.145 0.000 0.794 379 K CB 1.091 33.680 32.500 0.148 0.000 1.241 379 K HN 0.428 nan 8.250 nan 0.000 0.428 380 N N 2.001 120.751 118.700 0.083 0.000 2.740 380 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 380 N C -1.527 174.015 175.510 0.053 0.000 1.062 380 N CA 0.742 53.826 53.050 0.058 0.000 0.704 380 N CB -0.871 37.638 38.487 0.037 0.000 0.968 380 N HN 0.543 nan 8.380 nan 0.000 0.547 381 L N 0.335 121.610 121.223 0.086 0.000 2.305 381 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 381 L C -0.079 176.845 176.870 0.090 0.000 1.085 381 L CA 0.027 54.929 54.840 0.105 0.000 0.813 381 L CB 0.805 42.977 42.059 0.187 0.000 1.157 381 L HN 0.110 nan 8.230 nan 0.000 0.436 382 K N 5.225 125.674 120.400 0.083 0.000 2.394 382 K HA 0.818 5.138 4.320 -0.000 0.000 0.260 382 K C -1.172 175.481 176.600 0.089 0.000 0.967 382 K CA -0.568 55.763 56.287 0.073 0.000 0.855 382 K CB 1.734 34.265 32.500 0.051 0.000 1.101 382 K HN 0.760 nan 8.250 nan 0.000 0.433 383 A N 1.979 124.850 122.820 0.085 0.000 2.498 383 A HA 0.735 5.055 4.320 -0.000 0.000 0.298 383 A C -0.964 176.660 177.584 0.067 0.000 1.075 383 A CA -0.613 51.477 52.037 0.089 0.000 0.714 383 A CB 2.135 21.197 19.000 0.104 0.000 1.299 383 A HN 0.466 nan 8.150 nan 0.000 0.407 384 T N 0.241 114.833 114.554 0.063 0.000 2.886 384 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 384 T C 0.046 174.773 174.700 0.043 0.000 1.012 384 T CA 0.827 62.956 62.100 0.048 0.000 0.982 384 T CB 1.345 70.240 68.868 0.045 0.000 1.018 384 T HN 2.554 nan 8.240 nan 0.000 0.451 385 G N 1.319 110.137 108.800 0.031 0.000 2.746 385 G HA2 0.437 4.397 3.960 -0.000 0.000 0.685 385 G HA3 0.437 4.397 3.960 -0.000 0.000 0.685 385 G C -0.038 174.875 174.900 0.020 0.000 1.350 385 G CA -0.304 44.810 45.100 0.023 0.000 0.837 385 G HN 1.850 nan 8.290 nan 0.000 0.564 386 G N -0.947 107.859 108.800 0.010 0.000 2.402 386 G HA2 0.426 4.386 3.960 -0.000 0.000 0.666 386 G HA3 0.426 4.386 3.960 -0.000 0.000 0.666 386 G C 0.277 175.166 174.900 -0.018 0.000 1.402 386 G CA 0.405 45.513 45.100 0.014 0.000 0.920 386 G HN 1.077 nan 8.290 nan 0.000 0.651 387 K N -0.674 119.722 120.400 -0.007 0.000 2.103 387 K HA 0.098 4.417 4.320 -0.000 0.000 0.204 387 K C 0.158 176.560 176.600 -0.329 0.000 1.052 387 K CA 1.262 57.475 56.287 -0.123 0.000 0.945 387 K CB 0.062 32.555 32.500 -0.012 0.000 0.722 387 K HN 0.493 nan 8.250 nan 0.000 0.443 388 Y N -1.622 118.656 120.300 -0.036 0.000 2.442 388 Y HA 0.343 4.893 4.550 -0.000 0.000 0.344 388 Y C 0.576 176.452 175.900 -0.039 0.000 0.976 388 Y CA -0.932 57.144 58.100 -0.041 0.000 1.040 388 Y CB 1.993 40.420 38.460 -0.056 0.000 1.228 388 Y HN -0.176 nan 8.280 nan 0.000 0.451 389 A N 1.887 124.768 122.820 0.102 0.000 1.855 389 A HA 0.227 4.547 4.320 -0.000 0.000 0.213 389 A C 0.135 177.744 177.584 0.041 0.000 1.195 389 A CA 0.963 53.034 52.037 0.057 0.000 0.610 389 A CB 0.001 19.024 19.000 0.038 0.000 0.837 389 A HN 0.406 nan 8.150 nan 0.000 0.444 390 V N 0.167 120.109 119.914 0.047 0.000 2.443 390 V HA 0.486 4.606 4.120 -0.000 0.000 0.293 390 V C -0.389 175.698 176.094 -0.011 0.000 1.021 390 V CA -0.602 61.689 62.300 -0.014 0.000 0.848 390 V CB 1.380 33.173 31.823 -0.049 0.000 0.998 390 V HN 0.475 nan 8.190 nan 0.000 0.424 391 R N 5.228 125.668 120.500 -0.099 0.000 2.422 391 R HA 0.707 5.047 4.340 -0.000 0.000 0.307 391 R C -1.664 174.520 176.300 -0.194 0.000 1.004 391 R CA -0.455 55.524 56.100 -0.203 0.000 0.882 391 R CB 1.132 31.160 30.300 -0.454 0.000 1.164 391 R HN 0.740 nan 8.270 nan 0.000 0.489 392 I N 3.682 124.151 120.570 -0.168 0.000 2.439 392 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 392 I C -0.736 175.290 176.117 -0.151 0.000 1.021 392 I CA -0.521 60.686 61.300 -0.155 0.000 1.091 392 I CB 2.160 40.074 38.000 -0.143 0.000 1.242 392 I HN 0.505 nan 8.210 nan 0.000 0.439 393 E N 4.653 124.774 120.200 -0.131 0.000 2.235 393 E HA 0.471 4.821 4.350 -0.000 0.000 0.252 393 E C -0.015 176.556 176.600 -0.048 0.000 0.886 393 E CA -0.432 55.907 56.400 -0.101 0.000 0.767 393 E CB 2.184 31.824 29.700 -0.101 0.000 1.205 393 E HN 0.732 nan 8.360 nan 0.000 0.421 394 G N 2.505 111.294 108.800 -0.018 0.000 2.606 394 G HA2 0.650 4.610 3.960 -0.000 0.000 0.262 394 G HA3 0.650 4.610 3.960 -0.000 0.000 0.262 394 G C -0.466 174.492 174.900 0.097 0.000 1.394 394 G CA -0.558 44.552 45.100 0.016 0.000 1.044 394 G HN 0.319 nan 8.290 nan 0.000 0.553 395 L N -0.987 120.225 121.223 -0.019 0.000 2.333 395 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 395 L C 1.413 177.895 176.870 -0.647 0.000 1.010 395 L CA -0.627 54.092 54.840 -0.203 0.000 0.818 395 L CB 2.421 44.406 42.059 -0.123 0.000 1.306 395 L HN 0.843 nan 8.230 nan 0.000 0.430 396 E N 1.625 121.101 120.200 -1.205 0.000 2.097 396 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 396 E C 1.015 177.389 176.600 -0.377 0.000 1.000 396 E CA 2.103 57.758 56.400 -1.242 0.000 0.804 396 E CB 0.167 29.364 29.700 -0.838 0.000 0.740 396 E HN 0.786 nan 8.360 nan 0.000 0.454 397 N N -0.118 118.438 118.700 -0.239 0.000 2.276 397 N HA 0.005 4.745 4.740 -0.000 0.000 0.212 397 N C -0.891 174.596 175.510 -0.039 0.000 1.127 397 N CA 0.269 53.258 53.050 -0.101 0.000 0.834 397 N CB 0.785 39.216 38.487 -0.094 0.000 1.014 397 N HN 0.005 nan 8.380 nan 0.000 0.491 398 D N -0.003 120.397 120.400 0.000 0.000 2.826 398 D HA 0.099 4.739 4.640 -0.000 0.000 0.239 398 D C -1.324 175.053 176.300 0.127 0.000 1.329 398 D CA -0.412 53.617 54.000 0.049 0.000 0.854 398 D CB -0.360 40.442 40.800 0.004 0.000 1.494 398 D HN -0.092 nan 8.370 nan 0.000 0.540 399 Y N 0.484 120.768 120.300 -0.027 0.000 2.597 399 Y HA 0.157 4.707 4.550 -0.000 0.000 0.336 399 Y C 1.043 176.945 175.900 0.002 0.000 1.216 399 Y CA -0.155 57.959 58.100 0.024 0.000 1.463 399 Y CB 0.776 39.256 38.460 0.034 0.000 1.303 399 Y HN 0.035 nan 8.280 nan 0.000 0.576 400 V N 5.375 125.336 119.914 0.078 0.000 2.529 400 V HA 0.070 4.190 4.120 -0.000 0.000 0.292 400 V C -0.034 176.088 176.094 0.047 0.000 1.028 400 V CA -0.293 62.017 62.300 0.016 0.000 1.074 400 V CB 0.052 31.844 31.823 -0.053 0.000 0.958 400 V HN 0.607 nan 8.190 nan 0.000 0.481 401 K N 2.898 123.303 120.400 0.008 0.000 2.259 401 K HA 0.458 4.778 4.320 -0.000 0.000 0.249 401 K C -0.122 176.438 176.600 -0.068 0.000 0.942 401 K CA -0.858 55.433 56.287 0.007 0.000 0.816 401 K CB 1.187 33.698 32.500 0.018 0.000 1.155 401 K HN 0.644 nan 8.250 nan 0.000 0.428 402 D N 1.710 122.077 120.400 -0.054 0.000 2.705 402 D HA -0.149 4.491 4.640 -0.000 0.000 0.240 402 D C -0.980 175.168 176.300 -0.254 0.000 1.137 402 D CA 0.409 54.352 54.000 -0.095 0.000 0.677 402 D CB -0.503 40.260 40.800 -0.061 0.000 1.049 402 D HN 0.309 nan 8.370 nan 0.000 0.427 403 I N 1.193 121.631 120.570 -0.220 0.000 2.315 403 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 403 I C 0.392 176.372 176.117 -0.229 0.000 1.006 403 I CA -0.817 60.311 61.300 -0.286 0.000 1.265 403 I CB 1.004 38.870 38.000 -0.223 0.000 1.387 403 I HN 0.166 nan 8.210 nan 0.000 0.475 404 L N 8.514 129.611 121.223 -0.211 0.000 2.381 404 L HA 0.615 4.955 4.340 -0.000 0.000 0.274 404 L C -0.841 176.028 176.870 -0.002 0.000 0.988 404 L CA -0.144 54.663 54.840 -0.054 0.000 0.824 404 L CB 1.478 43.641 42.059 0.174 0.000 1.263 404 L HN 0.385 nan 8.230 nan 0.000 0.410 405 I N 4.438 124.990 120.570 -0.030 0.000 2.389 405 I HA 0.620 4.790 4.170 -0.000 0.000 0.288 405 I C -0.438 175.706 176.117 0.044 0.000 0.999 405 I CA -0.249 61.061 61.300 0.017 0.000 1.129 405 I CB 1.850 39.839 38.000 -0.018 0.000 1.288 405 I HN 0.730 nan 8.210 nan 0.000 0.444 406 S N 2.637 118.390 115.700 0.087 0.000 2.588 406 S HA 0.463 4.933 4.470 -0.000 0.000 0.275 406 S C -0.698 173.956 174.600 0.091 0.000 1.130 406 S CA -0.852 57.403 58.200 0.092 0.000 0.855 406 S CB 1.990 65.254 63.200 0.107 0.000 1.116 406 S HN 0.679 nan 8.310 nan 0.000 0.472 407 D N 0.091 120.542 120.400 0.084 0.000 2.686 407 D HA -0.111 4.529 4.640 -0.000 0.000 0.235 407 D C -0.575 175.768 176.300 0.073 0.000 1.160 407 D CA 1.539 55.583 54.000 0.074 0.000 0.645 407 D CB -1.684 39.156 40.800 0.065 0.000 1.039 407 D HN 0.638 nan 8.370 nan 0.000 0.423 408 T N 0.198 114.799 114.554 0.079 0.000 2.876 408 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 408 T C 0.462 175.209 174.700 0.079 0.000 1.014 408 T CA -0.543 61.605 62.100 0.081 0.000 0.986 408 T CB 1.816 70.737 68.868 0.089 0.000 1.021 408 T HN 0.022 nan 8.240 nan 0.000 0.458 409 I N 3.611 124.225 120.570 0.073 0.000 2.418 409 I HA 0.524 4.694 4.170 -0.000 0.000 0.287 409 I C -0.829 175.329 176.117 0.068 0.000 1.008 409 I CA -0.719 60.621 61.300 0.067 0.000 1.104 409 I CB 1.603 39.635 38.000 0.053 0.000 1.264 409 I HN 0.437 nan 8.210 nan 0.000 0.438 410 I N 5.774 126.384 120.570 0.067 0.000 2.447 410 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 410 I C -0.539 175.608 176.117 0.051 0.000 1.023 410 I CA -0.566 60.771 61.300 0.060 0.000 1.083 410 I CB 1.760 39.796 38.000 0.059 0.000 1.245 410 I HN 0.448 nan 8.210 nan 0.000 0.434 411 E N 3.827 124.052 120.200 0.042 0.000 2.238 411 E HA 0.484 4.834 4.350 -0.000 0.000 0.267 411 E C 0.497 177.111 176.600 0.024 0.000 0.887 411 E CA -0.376 56.043 56.400 0.031 0.000 0.769 411 E CB 2.156 31.873 29.700 0.028 0.000 1.187 411 E HN 0.838 nan 8.360 nan 0.000 0.416 412 G N 1.471 110.280 108.800 0.015 0.000 2.147 412 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 412 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 412 G C 0.297 175.196 174.900 -0.003 0.000 1.005 412 G CA 0.234 45.337 45.100 0.005 0.000 0.713 412 G HN 0.662 nan 8.290 nan 0.000 0.515 413 A N -0.484 122.334 122.820 -0.004 0.000 2.331 413 A HA 0.769 5.089 4.320 -0.000 0.000 0.283 413 A C 1.234 178.785 177.584 -0.056 0.000 1.142 413 A CA 0.599 52.623 52.037 -0.022 0.000 0.812 413 A CB 0.605 19.602 19.000 -0.005 0.000 1.074 413 A HN 0.317 nan 8.150 nan 0.000 0.497 414 K N 1.352 121.690 120.400 -0.103 0.000 2.001 414 K HA 0.021 4.341 4.320 -0.000 0.000 0.208 414 K C -0.062 176.440 176.600 -0.163 0.000 1.048 414 K CA 1.217 57.424 56.287 -0.134 0.000 0.932 414 K CB -0.138 32.262 32.500 -0.167 0.000 0.715 414 K HN 0.724 nan 8.250 nan 0.000 0.437 415 I N 0.693 121.104 120.570 -0.266 0.000 2.354 415 I HA 0.020 4.190 4.170 -0.000 0.000 0.292 415 I C 0.824 176.887 176.117 -0.091 0.000 0.989 415 I CA -0.256 60.910 61.300 -0.224 0.000 1.188 415 I CB 2.114 39.859 38.000 -0.424 0.000 1.342 415 I HN 0.066 nan 8.210 nan 0.000 0.457 416 S N 4.033 119.716 115.700 -0.028 0.000 2.335 416 S HA 0.054 4.524 4.470 -0.000 0.000 0.217 416 S C 0.508 175.120 174.600 0.019 0.000 1.032 416 S CA 0.644 58.850 58.200 0.010 0.000 0.985 416 S CB 0.203 63.422 63.200 0.032 0.000 0.896 416 S HN 0.435 nan 8.310 nan 0.000 0.445 417 V N 1.730 121.650 119.914 0.011 0.000 2.577 417 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 417 V C -0.964 175.152 176.094 0.036 0.000 1.042 417 V CA -0.587 61.714 62.300 0.003 0.000 0.872 417 V CB 1.819 33.602 31.823 -0.067 0.000 0.998 417 V HN 0.345 nan 8.190 nan 0.000 0.423 418 L N 5.914 127.173 121.223 0.061 0.000 2.319 418 L HA 0.775 5.115 4.340 -0.000 0.000 0.281 418 L C -1.406 175.416 176.870 -0.079 0.000 1.005 418 L CA -0.617 54.234 54.840 0.019 0.000 0.828 418 L CB 1.402 43.510 42.059 0.081 0.000 1.227 418 L HN 0.657 nan 8.230 nan 0.000 0.415 419 L N 4.892 126.049 121.223 -0.110 0.000 2.381 419 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 419 L C -1.101 175.635 176.870 -0.224 0.000 0.988 419 L CA 0.098 54.845 54.840 -0.155 0.000 0.824 419 L CB 1.875 43.851 42.059 -0.137 0.000 1.263 419 L HN 0.690 nan 8.230 nan 0.000 0.410 420 E N 4.449 124.480 120.200 -0.282 0.000 2.274 420 E HA 0.402 4.752 4.350 -0.000 0.000 0.269 420 E C -1.284 175.023 176.600 -0.487 0.000 0.891 420 E CA -0.636 55.470 56.400 -0.489 0.000 0.784 420 E CB 0.897 30.304 29.700 -0.490 0.000 1.225 420 E HN 0.534 nan 8.360 nan 0.000 0.412 421 F N 1.109 120.763 119.950 -0.494 0.000 2.905 421 F HA -0.155 4.372 4.527 -0.000 0.000 0.291 421 F C 0.148 175.364 175.800 -0.973 0.000 1.002 421 F CA 1.187 58.529 58.000 -1.097 0.000 0.978 421 F CB -1.461 37.108 39.000 -0.718 0.000 1.036 421 F HN 0.523 nan 8.300 nan 0.000 0.820 422 G N 0.062 108.559 108.800 -0.505 0.000 2.684 422 G HA2 0.600 4.560 3.960 -0.000 0.000 0.290 422 G HA3 0.600 4.560 3.960 -0.000 0.000 0.290 422 G C -1.844 173.097 174.900 0.068 0.000 1.425 422 G CA -0.876 44.148 45.100 -0.127 0.000 0.822 422 G HN 0.258 nan 8.290 nan 0.000 0.482 423 Q N 0.131 119.978 119.800 0.078 0.000 2.320 423 Q HA 0.567 4.907 4.340 -0.000 0.000 0.268 423 Q C -1.869 174.110 176.000 -0.034 0.000 1.023 423 Q CA -0.726 55.119 55.803 0.071 0.000 0.744 423 Q CB 1.797 30.600 28.738 0.109 0.000 1.246 423 Q HN 0.452 nan 8.270 nan 0.000 0.462 424 L N 3.212 124.387 121.223 -0.080 0.000 2.356 424 L HA 0.838 5.178 4.340 -0.000 0.000 0.277 424 L C -0.801 175.869 176.870 -0.333 0.000 0.996 424 L CA -0.111 54.622 54.840 -0.178 0.000 0.822 424 L CB 1.960 43.918 42.059 -0.168 0.000 1.256 424 L HN 0.576 nan 8.230 nan 0.000 0.413 425 G N 5.504 114.007 108.800 -0.495 0.000 2.461 425 G HA2 0.670 4.630 3.960 -0.000 0.000 0.323 425 G HA3 0.670 4.630 3.960 -0.000 0.000 0.323 425 G C -1.138 173.388 174.900 -0.623 0.000 1.229 425 G CA -0.648 43.794 45.100 -1.096 0.000 0.941 425 G HN 0.532 nan 8.290 nan 0.000 0.477 426 M N 1.563 120.828 119.600 -0.559 0.000 2.327 426 M HA 0.420 4.900 4.480 -0.000 0.000 0.298 426 M C -1.065 175.238 176.300 0.004 0.000 1.065 426 M CA -0.522 54.666 55.300 -0.187 0.000 0.916 426 M CB 3.129 35.639 32.600 -0.150 0.000 1.630 426 M HN 0.427 nan 8.290 nan 0.000 0.442 427 E N 1.848 122.096 120.200 0.080 0.000 2.246 427 E HA 0.259 4.609 4.350 -0.000 0.000 0.266 427 E C -0.845 175.831 176.600 0.125 0.000 0.880 427 E CA -0.789 55.702 56.400 0.151 0.000 0.762 427 E CB 1.664 31.470 29.700 0.175 0.000 1.180 427 E HN 0.738 nan 8.360 nan 0.000 0.416 428 N N 1.523 120.303 118.700 0.134 0.000 2.671 428 N HA -0.185 4.555 4.740 -0.000 0.000 0.261 428 N C -1.331 174.247 175.510 0.112 0.000 1.053 428 N CA 0.821 53.938 53.050 0.111 0.000 0.732 428 N CB -0.940 37.598 38.487 0.086 0.000 0.887 428 N HN 0.331 nan 8.380 nan 0.000 0.546 429 V N -0.749 119.256 119.914 0.151 0.000 2.715 429 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 429 V C 0.568 176.767 176.094 0.175 0.000 1.054 429 V CA -1.012 61.380 62.300 0.153 0.000 0.928 429 V CB 2.111 34.026 31.823 0.152 0.000 1.007 429 V HN 0.186 nan 8.190 nan 0.000 0.437 430 I N 4.586 125.232 120.570 0.127 0.000 2.406 430 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 430 I C -0.314 175.875 176.117 0.121 0.000 0.999 430 I CA -0.390 60.969 61.300 0.099 0.000 1.124 430 I CB 1.867 39.896 38.000 0.048 0.000 1.289 430 I HN 0.494 nan 8.210 nan 0.000 0.441 431 M N 5.792 125.485 119.600 0.155 0.000 2.106 431 M HA 0.321 4.801 4.480 -0.000 0.000 0.288 431 M C -0.482 175.881 176.300 0.106 0.000 0.941 431 M CA -0.630 54.758 55.300 0.147 0.000 0.934 431 M CB 1.578 34.307 32.600 0.215 0.000 1.551 431 M HN 0.532 nan 8.290 nan 0.000 0.437 432 N N 2.654 121.392 118.700 0.063 0.000 2.698 432 N HA -0.210 4.530 4.740 -0.000 0.000 0.258 432 N C 0.831 176.355 175.510 0.023 0.000 0.978 432 N CA 1.581 54.653 53.050 0.037 0.000 0.777 432 N CB -1.098 37.407 38.487 0.031 0.000 0.907 432 N HN 1.212 nan 8.380 nan 0.000 0.543 433 G N -2.276 106.531 108.800 0.013 0.000 2.253 433 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 433 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 433 G C 0.099 174.966 174.900 -0.056 0.000 0.998 433 G CA 0.423 45.514 45.100 -0.015 0.000 0.621 433 G HN 0.545 nan 8.290 nan 0.000 0.524 434 S N 1.195 116.855 115.700 -0.066 0.000 2.489 434 S HA 0.576 5.046 4.470 -0.000 0.000 0.277 434 S C 0.407 174.796 174.600 -0.352 0.000 1.230 434 S CA -0.514 57.540 58.200 -0.243 0.000 1.053 434 S CB 1.349 64.409 63.200 -0.233 0.000 0.955 434 S HN 0.458 nan 8.310 nan 0.000 0.488 435 R N 2.588 122.831 120.500 -0.429 0.000 2.265 435 R HA 0.383 4.723 4.340 -0.000 0.000 0.319 435 R C -1.560 174.425 176.300 -0.525 0.000 1.006 435 R CA -0.211 55.707 56.100 -0.303 0.000 0.880 435 R CB 0.445 30.653 30.300 -0.154 0.000 1.077 435 R HN 0.475 nan 8.270 nan 0.000 0.454 436 F N 2.268 122.236 119.950 0.030 0.000 2.460 436 F HA 0.184 4.711 4.527 -0.000 0.000 0.341 436 F C 1.372 177.201 175.800 0.049 0.000 1.130 436 F CA -0.669 57.354 58.000 0.039 0.000 0.962 436 F CB 1.736 40.759 39.000 0.040 0.000 1.171 436 F HN 0.607 nan 8.300 nan 0.000 0.436 437 E N 2.857 123.169 120.200 0.187 0.000 2.051 437 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 437 E C -0.128 176.587 176.600 0.192 0.000 0.991 437 E CA 1.259 57.748 56.400 0.149 0.000 0.799 437 E CB 0.368 30.127 29.700 0.100 0.000 0.748 437 E HN 0.512 nan 8.360 nan 0.000 0.449 438 K N 0.292 120.831 120.400 0.232 0.000 2.482 438 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 438 K C -1.402 175.360 176.600 0.269 0.000 0.936 438 K CA -0.483 55.967 56.287 0.271 0.000 0.791 438 K CB 2.273 34.899 32.500 0.210 0.000 1.213 438 K HN 0.028 nan 8.250 nan 0.000 0.428 439 L N 3.903 125.249 121.223 0.205 0.000 2.471 439 L HA 0.449 4.789 4.340 -0.000 0.000 0.263 439 L C -1.923 174.944 176.870 -0.006 0.000 0.985 439 L CA -0.642 54.202 54.840 0.006 0.000 0.868 439 L CB 0.628 42.453 42.059 -0.390 0.000 1.203 439 L HN 0.571 nan 8.230 nan 0.000 0.429 440 Y N 5.208 125.477 120.300 -0.052 0.000 2.341 440 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 440 Y C -0.251 175.627 175.900 -0.037 0.000 0.965 440 Y CA -0.652 57.428 58.100 -0.033 0.000 1.108 440 Y CB 1.908 40.365 38.460 -0.004 0.000 1.180 440 Y HN 0.357 nan 8.280 nan 0.000 0.458 441 I N 2.887 123.476 120.570 0.031 0.000 2.533 441 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 441 I C -0.861 175.280 176.117 0.041 0.000 1.056 441 I CA -0.765 60.547 61.300 0.019 0.000 1.057 441 I CB 2.403 40.377 38.000 -0.042 0.000 1.240 441 I HN 0.521 nan 8.210 nan 0.000 0.423 442 E N 4.838 125.083 120.200 0.076 0.000 2.191 442 E HA 0.660 5.010 4.350 -0.000 0.000 0.263 442 E C 0.021 176.713 176.600 0.153 0.000 0.881 442 E CA -0.196 56.282 56.400 0.130 0.000 0.757 442 E CB 1.600 31.381 29.700 0.137 0.000 1.147 442 E HN 0.852 nan 8.360 nan 0.000 0.414 443 G N 4.560 113.472 108.800 0.187 0.000 2.214 443 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.200 443 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.200 443 G C -1.089 173.748 174.900 -0.105 0.000 1.126 443 G CA -0.645 44.537 45.100 0.137 0.000 1.284 443 G HN 0.456 nan 8.290 nan 0.000 0.493 444 K N 0.574 120.902 120.400 -0.121 0.000 2.316 444 K HA 0.798 5.118 4.320 -0.000 0.000 0.251 444 K C -0.542 175.984 176.600 -0.124 0.000 0.934 444 K CA -0.058 56.107 56.287 -0.203 0.000 0.802 444 K CB 2.382 34.734 32.500 -0.247 0.000 1.171 444 K HN 1.349 nan 8.250 nan 0.000 0.426 445 A N 1.940 124.684 122.820 -0.126 0.000 2.604 445 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 445 A C -2.202 175.340 177.584 -0.071 0.000 1.067 445 A CA -0.648 51.338 52.037 -0.085 0.000 0.683 445 A CB 1.442 20.398 19.000 -0.075 0.000 1.281 445 A HN 0.501 nan 8.150 nan 0.000 0.407 446 L N 1.543 122.738 121.223 -0.047 0.000 2.446 446 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 446 L C -1.969 174.889 176.870 -0.020 0.000 0.975 446 L CA -0.286 54.538 54.840 -0.026 0.000 0.848 446 L CB 1.313 43.360 42.059 -0.020 0.000 1.225 446 L HN 0.580 nan 8.230 nan 0.000 0.410 447 L N 5.531 126.744 121.223 -0.017 0.000 2.333 447 L HA 0.674 5.014 4.340 -0.000 0.000 0.280 447 L C -0.231 176.636 176.870 -0.005 0.000 1.004 447 L CA -0.015 54.820 54.840 -0.009 0.000 0.820 447 L CB 1.650 43.696 42.059 -0.022 0.000 1.247 447 L HN 0.634 nan 8.230 nan 0.000 0.416 448 K N 0.000 120.401 120.400 0.001 0.000 2.780 448 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 448 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 448 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 448 K HN 0.000 nan 8.250 nan 0.000 0.543