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 1geg_1_G DATA FIRST_RESID 2 DATA SEQUENCE KKVALVTGAG QGIGKAIALR LVKDGFAVAI ADYNDATAKA VASEINQAGG DATA SEQUENCE HAVAVKVDVS DRDQVFAAVE QARKTLGGFD VIVNNAGVAP STPIESITPE DATA SEQUENCE IVDKVYNINV KGVIWGIQAA VEAFKKEGHG GKIINACSQA GHVGNPELAV DATA SEQUENCE YSSSKFAVRG LTQTAARDLA PLGITVNGYC PGIVKTPMWA EIDRQVSEAA DATA SEQUENCE GKPLGYGTAE FAKRITLGRL SEPEDVAACV SYLASPDSDY MTGQSLLIDG DATA SEQUENCE GMVFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.577 176.600 -0.038 0.000 0.988 2 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 2 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 3 K N 0.973 121.282 120.400 -0.152 0.000 2.440 3 K HA 0.194 4.513 4.320 -0.000 0.000 0.270 3 K C -0.201 176.463 176.600 0.107 0.000 0.980 3 K CA -0.252 55.968 56.287 -0.111 0.000 0.953 3 K CB 0.658 32.899 32.500 -0.431 0.000 0.925 3 K HN 0.408 nan 8.250 nan 0.000 0.497 4 V N 1.048 121.073 119.914 0.184 0.000 2.604 4 V HA 0.596 4.716 4.120 -0.000 0.000 0.305 4 V C -0.335 175.756 176.094 -0.005 0.000 1.043 4 V CA -0.918 61.468 62.300 0.143 0.000 0.888 4 V CB 1.702 33.582 31.823 0.094 0.000 0.995 4 V HN 0.889 nan 8.190 nan 0.000 0.429 5 A N 4.596 127.369 122.820 -0.078 0.000 2.414 5 A HA 0.919 5.239 4.320 -0.000 0.000 0.306 5 A C -1.377 176.091 177.584 -0.193 0.000 1.054 5 A CA -0.562 51.290 52.037 -0.308 0.000 0.724 5 A CB 1.729 20.419 19.000 -0.517 0.000 1.267 5 A HN 0.930 nan 8.150 nan 0.000 0.418 6 L N 2.513 123.636 121.223 -0.166 0.000 2.341 6 L HA 0.808 5.147 4.340 -0.000 0.000 0.278 6 L C -1.570 175.299 176.870 -0.001 0.000 1.005 6 L CA -0.691 54.162 54.840 0.022 0.000 0.818 6 L CB 1.840 44.050 42.059 0.251 0.000 1.259 6 L HN 0.450 nan 8.230 nan 0.000 0.418 7 V N 3.064 122.980 119.914 0.003 0.000 2.444 7 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 7 V C 0.274 176.391 176.094 0.039 0.000 1.022 7 V CA -0.485 61.820 62.300 0.007 0.000 0.850 7 V CB 1.795 33.605 31.823 -0.022 0.000 0.992 7 V HN 0.870 nan 8.190 nan 0.000 0.426 8 T N 0.723 115.311 114.554 0.056 0.000 2.910 8 T HA 0.551 4.901 4.350 -0.000 0.000 0.293 8 T C 1.088 175.829 174.700 0.068 0.000 1.015 8 T CA 0.364 62.503 62.100 0.065 0.000 1.094 8 T CB 1.385 70.293 68.868 0.068 0.000 0.968 8 T HN 1.929 nan 8.240 nan 0.000 0.521 9 G N 0.998 109.841 108.800 0.072 0.000 2.198 9 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.260 9 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.260 9 G C 0.725 175.661 174.900 0.060 0.000 1.025 9 G CA 0.014 45.158 45.100 0.073 0.000 0.769 9 G HN 1.554 nan 8.290 nan 0.000 0.507 10 A N -0.256 122.593 122.820 0.049 0.000 2.259 10 A HA 0.562 4.882 4.320 -0.000 0.000 0.208 10 A C 2.307 179.910 177.584 0.030 0.000 1.201 10 A CA 1.598 53.655 52.037 0.033 0.000 0.824 10 A CB -0.214 18.798 19.000 0.021 0.000 0.838 10 A HN 1.440 nan 8.150 nan 0.000 0.485 11 G N -0.408 108.415 108.800 0.038 0.000 2.572 11 G HA2 0.217 4.177 3.960 -0.000 0.000 0.216 11 G HA3 0.217 4.177 3.960 -0.000 0.000 0.216 11 G C 0.591 175.508 174.900 0.029 0.000 1.133 11 G CA 0.882 46.001 45.100 0.031 0.000 0.791 11 G HN 0.780 nan 8.290 nan 0.000 0.538 12 Q N -3.259 116.561 119.800 0.034 0.000 2.832 12 Q HA 0.487 4.827 4.340 -0.000 0.000 0.322 12 Q C 0.611 176.632 176.000 0.035 0.000 0.842 12 Q CA -0.378 55.444 55.803 0.032 0.000 0.780 12 Q CB 0.343 29.101 28.738 0.033 0.000 1.411 12 Q HN 0.779 nan 8.270 nan 0.000 0.490 13 G N 0.858 109.679 108.800 0.034 0.000 2.627 13 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.312 13 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.312 13 G C 0.735 175.656 174.900 0.035 0.000 1.299 13 G CA 0.764 45.888 45.100 0.039 0.000 0.989 13 G HN 0.786 nan 8.290 nan 0.000 0.547 14 I N 1.710 122.308 120.570 0.048 0.000 2.286 14 I HA -0.059 4.110 4.170 -0.000 0.000 0.248 14 I C 3.105 179.235 176.117 0.021 0.000 1.115 14 I CA 1.730 63.053 61.300 0.038 0.000 1.392 14 I CB -0.791 37.260 38.000 0.085 0.000 1.065 14 I HN 0.618 nan 8.210 nan 0.000 0.418 15 G N 0.885 109.712 108.800 0.044 0.000 2.440 15 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 15 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 15 G C 1.712 176.617 174.900 0.008 0.000 1.154 15 G CA 0.889 46.009 45.100 0.033 0.000 0.767 15 G HN 0.318 nan 8.290 nan 0.000 0.552 16 K N 0.556 120.965 120.400 0.014 0.000 2.057 16 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 16 K C 2.806 179.403 176.600 -0.005 0.000 1.049 16 K CA 1.254 57.545 56.287 0.007 0.000 0.931 16 K CB -0.331 32.177 32.500 0.014 0.000 0.714 16 K HN 0.201 nan 8.250 nan 0.000 0.440 17 A N 1.355 124.169 122.820 -0.009 0.000 1.902 17 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 17 A C 2.080 179.639 177.584 -0.041 0.000 1.181 17 A CA 1.475 53.500 52.037 -0.020 0.000 0.623 17 A CB -0.548 18.440 19.000 -0.020 0.000 0.818 17 A HN 0.359 nan 8.150 nan 0.000 0.443 18 I N -0.407 120.126 120.570 -0.063 0.000 2.179 18 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 18 I C 3.015 179.082 176.117 -0.083 0.000 1.088 18 I CA 1.028 62.266 61.300 -0.102 0.000 1.357 18 I CB -0.393 37.523 38.000 -0.140 0.000 1.051 18 I HN 0.368 nan 8.210 nan 0.000 0.409 19 A N 1.063 123.849 122.820 -0.057 0.000 1.883 19 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 19 A C 2.300 179.871 177.584 -0.021 0.000 1.186 19 A CA 1.561 53.572 52.037 -0.044 0.000 0.624 19 A CB -0.964 18.024 19.000 -0.021 0.000 0.822 19 A HN 0.390 nan 8.150 nan 0.000 0.444 20 L N -1.298 119.918 121.223 -0.011 0.000 2.083 20 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 20 L C 2.781 179.656 176.870 0.008 0.000 1.083 20 L CA 1.706 56.548 54.840 0.004 0.000 0.752 20 L CB -0.460 41.601 42.059 0.004 0.000 0.899 20 L HN 0.401 nan 8.230 nan 0.000 0.433 21 R N 0.492 120.987 120.500 -0.007 0.000 2.075 21 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 21 R C 2.027 178.344 176.300 0.028 0.000 1.126 21 R CA 1.469 57.571 56.100 0.002 0.000 0.963 21 R CB -0.647 29.640 30.300 -0.021 0.000 0.858 21 R HN 0.090 nan 8.270 nan 0.000 0.435 22 L N -0.087 121.136 121.223 0.000 0.000 2.083 22 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 22 L C 2.258 179.242 176.870 0.190 0.000 1.083 22 L CA 1.239 56.106 54.840 0.044 0.000 0.752 22 L CB -0.693 41.251 42.059 -0.192 0.000 0.899 22 L HN 0.048 nan 8.230 nan 0.000 0.433 23 V N -0.551 119.426 119.914 0.105 0.000 2.358 23 V HA -0.302 3.817 4.120 -0.000 0.000 0.246 23 V C 2.570 178.721 176.094 0.095 0.000 1.047 23 V CA 1.780 64.147 62.300 0.111 0.000 1.035 23 V CB -0.525 31.339 31.823 0.069 0.000 0.658 23 V HN 0.475 nan 8.190 nan 0.000 0.452 24 K N -0.120 120.323 120.400 0.072 0.000 2.147 24 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 24 K C 1.587 178.223 176.600 0.060 0.000 1.049 24 K CA 1.689 58.007 56.287 0.053 0.000 0.936 24 K CB -0.161 32.362 32.500 0.038 0.000 0.722 24 K HN 0.429 nan 8.250 nan 0.000 0.446 25 D N -0.824 119.639 120.400 0.105 0.000 2.348 25 D HA -0.014 4.626 4.640 -0.000 0.000 0.216 25 D C 1.052 177.369 176.300 0.029 0.000 0.970 25 D CA 1.255 55.320 54.000 0.108 0.000 0.889 25 D CB 0.550 41.490 40.800 0.233 0.000 0.912 25 D HN 0.550 nan 8.370 nan 0.000 0.524 26 G N -0.462 108.363 108.800 0.041 0.000 2.192 26 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.193 26 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.193 26 G C 0.089 174.930 174.900 -0.098 0.000 0.999 26 G CA -0.623 44.441 45.100 -0.060 0.000 0.659 26 G HN 0.195 nan 8.290 nan 0.000 0.503 27 F N 1.589 121.532 119.950 -0.013 0.000 2.382 27 F HA 0.663 5.190 4.527 -0.000 0.000 0.331 27 F C 0.948 176.747 175.800 -0.002 0.000 1.121 27 F CA 0.169 58.158 58.000 -0.019 0.000 1.183 27 F CB 1.378 40.353 39.000 -0.042 0.000 1.207 27 F HN 0.258 nan 8.300 nan 0.000 0.555 28 A N 2.313 125.258 122.820 0.208 0.000 2.301 28 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 28 A C -0.988 176.634 177.584 0.064 0.000 1.185 28 A CA -0.527 51.569 52.037 0.099 0.000 0.830 28 A CB 0.506 19.541 19.000 0.059 0.000 1.112 28 A HN 0.529 nan 8.150 nan 0.000 0.508 29 V N 1.494 121.409 119.914 0.002 0.000 2.604 29 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 29 V C 0.402 176.475 176.094 -0.035 0.000 1.043 29 V CA -0.488 61.802 62.300 -0.017 0.000 0.888 29 V CB 1.737 33.552 31.823 -0.014 0.000 0.995 29 V HN 1.159 nan 8.190 nan 0.000 0.429 30 A N 5.386 128.198 122.820 -0.014 0.000 2.252 30 A HA 0.708 5.027 4.320 -0.000 0.000 0.309 30 A C -0.354 177.239 177.584 0.015 0.000 1.285 30 A CA -0.416 51.627 52.037 0.009 0.000 0.900 30 A CB 0.075 19.110 19.000 0.059 0.000 1.157 30 A HN 0.622 nan 8.150 nan 0.000 0.536 31 I N 3.110 123.688 120.570 0.012 0.000 2.278 31 I HA 0.274 4.444 4.170 -0.000 0.000 0.296 31 I C 0.799 176.933 176.117 0.030 0.000 1.121 31 I CA 0.061 61.372 61.300 0.018 0.000 1.267 31 I CB -0.183 37.826 38.000 0.015 0.000 1.447 31 I HN 0.636 nan 8.210 nan 0.000 0.509 32 A N 6.059 128.903 122.820 0.041 0.000 2.274 32 A HA 0.653 4.973 4.320 -0.000 0.000 0.309 32 A C -0.197 177.425 177.584 0.063 0.000 1.226 32 A CA -0.316 51.753 52.037 0.053 0.000 0.853 32 A CB 1.019 20.057 19.000 0.063 0.000 1.146 32 A HN 0.692 nan 8.150 nan 0.000 0.518 33 D N 0.562 121.005 120.400 0.071 0.000 2.685 33 D HA 0.073 4.712 4.640 -0.000 0.000 0.236 33 D C -0.430 175.944 176.300 0.124 0.000 1.233 33 D CA -0.356 53.701 54.000 0.095 0.000 0.760 33 D CB 0.993 41.834 40.800 0.069 0.000 1.410 33 D HN 0.388 nan 8.370 nan 0.000 0.439 34 Y N 2.753 123.073 120.300 0.033 0.000 2.373 34 Y HA 0.109 4.659 4.550 -0.000 0.000 0.293 34 Y C 0.726 176.641 175.900 0.026 0.000 1.129 34 Y CA 1.113 59.233 58.100 0.032 0.000 1.226 34 Y CB 0.029 38.510 38.460 0.035 0.000 1.000 34 Y HN 0.352 nan 8.280 nan 0.000 0.549 35 N N 1.190 119.869 118.700 -0.035 0.000 2.482 35 N HA -0.025 4.714 4.740 -0.000 0.000 0.242 35 N C 0.467 175.926 175.510 -0.085 0.000 1.100 35 N CA -0.012 52.975 53.050 -0.106 0.000 0.946 35 N CB 0.306 38.792 38.487 -0.002 0.000 1.227 35 N HN 0.250 nan 8.380 nan 0.000 0.508 36 D N 3.320 123.641 120.400 -0.132 0.000 2.149 36 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 36 D C 1.808 178.081 176.300 -0.045 0.000 0.990 36 D CA 1.543 55.495 54.000 -0.078 0.000 0.839 36 D CB 0.201 40.946 40.800 -0.091 0.000 0.948 36 D HN 0.656 nan 8.370 nan 0.000 0.460 37 A N -0.367 122.425 122.820 -0.047 0.000 1.845 37 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 37 A C 2.428 180.005 177.584 -0.012 0.000 1.195 37 A CA 2.911 54.933 52.037 -0.026 0.000 0.616 37 A CB -1.453 17.532 19.000 -0.025 0.000 0.832 37 A HN 0.447 nan 8.150 nan 0.000 0.443 38 T N -2.009 112.541 114.554 -0.007 0.000 2.867 38 T HA 0.099 4.449 4.350 -0.000 0.000 0.268 38 T C 1.920 176.625 174.700 0.008 0.000 1.057 38 T CA 1.612 63.715 62.100 0.005 0.000 1.136 38 T CB -0.563 68.313 68.868 0.013 0.000 0.874 38 T HN 0.577 nan 8.240 nan 0.000 0.466 39 A N 2.185 125.009 122.820 0.006 0.000 1.902 39 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 39 A C 2.444 180.033 177.584 0.009 0.000 1.181 39 A CA 1.532 53.575 52.037 0.011 0.000 0.623 39 A CB -0.557 18.450 19.000 0.010 0.000 0.818 39 A HN 0.560 nan 8.150 nan 0.000 0.443 40 K N -0.414 119.988 120.400 0.004 0.000 2.148 40 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 40 K C 2.275 178.881 176.600 0.010 0.000 1.050 40 K CA 0.924 57.215 56.287 0.006 0.000 0.942 40 K CB -0.254 32.247 32.500 0.001 0.000 0.724 40 K HN 0.441 nan 8.250 nan 0.000 0.446 41 A N 0.981 123.806 122.820 0.008 0.000 1.898 41 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 41 A C 2.338 179.930 177.584 0.013 0.000 1.181 41 A CA 1.263 53.306 52.037 0.010 0.000 0.620 41 A CB -0.553 18.452 19.000 0.008 0.000 0.819 41 A HN 0.051 nan 8.150 nan 0.000 0.442 42 V N -0.087 119.835 119.914 0.014 0.000 2.307 42 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 42 V C 3.064 179.169 176.094 0.018 0.000 1.045 42 V CA 1.870 64.179 62.300 0.015 0.000 1.024 42 V CB -1.294 30.538 31.823 0.015 0.000 0.651 42 V HN 0.602 nan 8.190 nan 0.000 0.449 43 A N -0.550 122.281 122.820 0.018 0.000 1.908 43 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 43 A C 2.569 180.171 177.584 0.029 0.000 1.181 43 A CA 2.373 54.424 52.037 0.023 0.000 0.627 43 A CB -0.850 18.162 19.000 0.020 0.000 0.818 43 A HN 0.483 nan 8.150 nan 0.000 0.445 44 S N -0.737 114.978 115.700 0.025 0.000 2.368 44 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 44 S C 2.045 176.661 174.600 0.026 0.000 1.030 44 S CA 1.677 59.892 58.200 0.026 0.000 0.999 44 S CB -0.355 62.857 63.200 0.020 0.000 0.844 44 S HN 0.700 nan 8.310 nan 0.000 0.459 45 E N 0.237 120.450 120.200 0.022 0.000 2.085 45 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 45 E C 1.985 178.601 176.600 0.026 0.000 0.994 45 E CA 1.520 57.933 56.400 0.021 0.000 0.801 45 E CB -0.256 29.455 29.700 0.018 0.000 0.743 45 E HN 0.657 nan 8.360 nan 0.000 0.453 46 I N 1.231 121.820 120.570 0.031 0.000 2.202 46 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 46 I C 2.188 178.335 176.117 0.050 0.000 1.091 46 I CA 0.830 62.154 61.300 0.040 0.000 1.368 46 I CB -0.391 37.635 38.000 0.042 0.000 1.058 46 I HN 0.151 nan 8.210 nan 0.000 0.410 47 N N 0.747 119.480 118.700 0.055 0.000 2.188 47 N HA -0.186 4.553 4.740 -0.000 0.000 0.184 47 N C 1.830 177.365 175.510 0.042 0.000 1.018 47 N CA 1.216 54.304 53.050 0.063 0.000 0.858 47 N CB -0.299 38.230 38.487 0.071 0.000 0.989 47 N HN 0.491 nan 8.380 nan 0.000 0.426 48 Q N 0.119 119.938 119.800 0.033 0.000 2.224 48 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 48 Q C 1.418 177.431 176.000 0.021 0.000 0.970 48 Q CA 1.091 56.908 55.803 0.023 0.000 0.865 48 Q CB 0.007 28.757 28.738 0.020 0.000 0.922 48 Q HN 0.344 nan 8.270 nan 0.000 0.445 49 A N -0.297 122.537 122.820 0.024 0.000 2.251 49 A HA 0.338 4.658 4.320 -0.000 0.000 0.209 49 A C 1.394 178.991 177.584 0.023 0.000 1.187 49 A CA 0.747 52.797 52.037 0.022 0.000 0.823 49 A CB -0.043 18.970 19.000 0.023 0.000 0.846 49 A HN 0.437 nan 8.150 nan 0.000 0.486 50 G N -2.170 106.645 108.800 0.026 0.000 2.179 50 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 50 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 50 G C 0.741 175.662 174.900 0.036 0.000 0.990 50 G CA 0.195 45.309 45.100 0.023 0.000 0.646 50 G HN 1.284 nan 8.290 nan 0.000 0.517 51 G N -1.060 107.773 108.800 0.055 0.000 2.525 51 G HA2 0.535 4.495 3.960 -0.000 0.000 0.287 51 G HA3 0.535 4.495 3.960 -0.000 0.000 0.287 51 G C -0.612 174.377 174.900 0.149 0.000 1.350 51 G CA -0.105 45.046 45.100 0.086 0.000 1.039 51 G HN 0.717 nan 8.290 nan 0.000 0.513 52 H N -0.931 118.159 119.070 0.034 0.000 2.800 52 H HA 0.693 5.248 4.556 -0.000 0.000 0.322 52 H C -0.487 174.868 175.328 0.045 0.000 0.979 52 H CA -0.213 55.857 56.048 0.037 0.000 1.277 52 H CB 0.742 30.526 29.762 0.037 0.000 1.484 52 H HN 0.684 nan 8.280 nan 0.000 0.512 53 A N 3.675 126.521 122.820 0.043 0.000 2.566 53 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 53 A C -1.486 176.071 177.584 -0.045 0.000 1.112 53 A CA -0.478 51.526 52.037 -0.055 0.000 0.707 53 A CB 1.810 20.815 19.000 0.010 0.000 1.302 53 A HN 0.575 nan 8.150 nan 0.000 0.409 54 V N 0.215 120.100 119.914 -0.048 0.000 2.808 54 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 54 V C -0.173 175.922 176.094 0.002 0.000 1.099 54 V CA 0.069 62.361 62.300 -0.014 0.000 0.920 54 V CB 1.730 33.539 31.823 -0.022 0.000 1.014 54 V HN 1.993 nan 8.190 nan 0.000 0.425 55 A N 5.621 128.448 122.820 0.012 0.000 2.328 55 A HA 0.794 5.114 4.320 -0.000 0.000 0.284 55 A C -0.791 176.803 177.584 0.017 0.000 1.160 55 A CA -0.352 51.694 52.037 0.014 0.000 0.818 55 A CB 1.088 20.095 19.000 0.012 0.000 1.087 55 A HN 1.162 nan 8.150 nan 0.000 0.504 56 V N 3.447 123.375 119.914 0.022 0.000 2.525 56 V HA 0.305 4.424 4.120 -0.000 0.000 0.299 56 V C 0.095 176.208 176.094 0.031 0.000 1.034 56 V CA -0.792 61.524 62.300 0.027 0.000 0.863 56 V CB 1.631 33.475 31.823 0.034 0.000 0.999 56 V HN 0.969 nan 8.190 nan 0.000 0.423 57 K N 3.620 124.034 120.400 0.024 0.000 2.276 57 K HA 0.708 5.028 4.320 -0.000 0.000 0.283 57 K C -1.167 175.469 176.600 0.059 0.000 1.044 57 K CA -0.163 56.139 56.287 0.025 0.000 0.944 57 K CB 1.476 33.973 32.500 -0.005 0.000 1.012 57 K HN 0.541 nan 8.250 nan 0.000 0.472 58 V N 3.460 123.435 119.914 0.102 0.000 2.966 58 V HA 0.178 4.298 4.120 -0.000 0.000 0.288 58 V C -2.179 174.036 176.094 0.203 0.000 1.380 58 V CA -0.882 61.497 62.300 0.132 0.000 0.966 58 V CB 2.010 33.893 31.823 0.099 0.000 1.115 58 V HN 0.966 nan 8.190 nan 0.000 0.436 59 D N 4.559 125.082 120.400 0.206 0.000 2.412 59 D HA 0.299 4.939 4.640 -0.000 0.000 0.224 59 D C 1.145 177.523 176.300 0.130 0.000 1.093 59 D CA 0.303 54.402 54.000 0.166 0.000 0.850 59 D CB 1.836 42.705 40.800 0.116 0.000 1.046 59 D HN 0.772 nan 8.370 nan 0.000 0.507 60 V N 2.335 122.322 119.914 0.122 0.000 3.026 60 V HA -0.164 3.956 4.120 -0.000 0.000 0.265 60 V C 1.720 177.958 176.094 0.240 0.000 1.121 60 V CA 1.850 64.245 62.300 0.158 0.000 1.142 60 V CB -1.152 30.734 31.823 0.104 0.000 0.730 60 V HN 0.521 nan 8.190 nan 0.000 0.503 61 S N -0.526 115.282 115.700 0.181 0.000 2.489 61 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 61 S C 0.897 175.723 174.600 0.376 0.000 0.995 61 S CA 0.654 59.001 58.200 0.245 0.000 0.934 61 S CB -0.478 62.793 63.200 0.118 0.000 0.771 61 S HN 0.690 nan 8.310 nan 0.000 0.522 62 D N 1.556 122.099 120.400 0.238 0.000 2.359 62 D HA 0.266 4.906 4.640 -0.000 0.000 0.230 62 D C 0.983 177.259 176.300 -0.040 0.000 1.118 62 D CA -0.516 53.539 54.000 0.091 0.000 0.844 62 D CB 1.106 41.939 40.800 0.055 0.000 1.059 62 D HN 0.180 nan 8.370 nan 0.000 0.493 63 R N 3.105 123.315 120.500 -0.484 0.000 2.096 63 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 63 R C 0.747 176.927 176.300 -0.201 0.000 1.139 63 R CA 1.649 57.267 56.100 -0.803 0.000 0.952 63 R CB 0.181 29.627 30.300 -1.423 0.000 0.854 63 R HN 0.470 nan 8.270 nan 0.000 0.436 64 D N 0.208 120.490 120.400 -0.197 0.000 2.117 64 D HA -0.177 4.462 4.640 -0.000 0.000 0.197 64 D C 1.984 178.294 176.300 0.016 0.000 0.987 64 D CA 1.219 55.160 54.000 -0.099 0.000 0.829 64 D CB -0.205 40.524 40.800 -0.118 0.000 0.961 64 D HN 0.456 nan 8.370 nan 0.000 0.460 65 Q N 0.250 120.063 119.800 0.022 0.000 2.119 65 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 65 Q C 2.435 178.483 176.000 0.080 0.000 0.972 65 Q CA 0.699 56.536 55.803 0.056 0.000 0.847 65 Q CB 0.133 28.913 28.738 0.071 0.000 0.903 65 Q HN 0.161 nan 8.270 nan 0.000 0.433 66 V N 0.207 120.185 119.914 0.107 0.000 2.307 66 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 66 V C 1.854 177.952 176.094 0.008 0.000 1.045 66 V CA 1.696 64.046 62.300 0.083 0.000 1.024 66 V CB -0.589 31.323 31.823 0.148 0.000 0.651 66 V HN 0.247 nan 8.190 nan 0.000 0.449 67 F N 0.819 120.728 119.950 -0.070 0.000 2.134 67 F HA -0.156 4.370 4.527 -0.000 0.000 0.299 67 F C 2.442 178.179 175.800 -0.105 0.000 1.097 67 F CA 1.557 59.492 58.000 -0.108 0.000 1.264 67 F CB -0.853 38.075 39.000 -0.120 0.000 1.001 67 F HN 0.086 nan 8.300 nan 0.000 0.479 68 A N -0.213 122.674 122.820 0.112 0.000 1.902 68 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 68 A C 2.391 179.980 177.584 0.008 0.000 1.181 68 A CA 1.742 53.804 52.037 0.043 0.000 0.623 68 A CB -1.289 17.732 19.000 0.034 0.000 0.818 68 A HN 0.317 nan 8.150 nan 0.000 0.443 69 A N -0.609 122.215 122.820 0.007 0.000 1.898 69 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 69 A C 2.223 179.785 177.584 -0.037 0.000 1.181 69 A CA 1.728 53.766 52.037 0.003 0.000 0.620 69 A CB -0.922 18.093 19.000 0.025 0.000 0.819 69 A HN 0.379 nan 8.150 nan 0.000 0.442 70 V N 0.343 120.181 119.914 -0.128 0.000 2.343 70 V HA -0.205 3.914 4.120 -0.000 0.000 0.247 70 V C 2.556 178.469 176.094 -0.301 0.000 1.051 70 V CA 2.109 64.222 62.300 -0.312 0.000 1.036 70 V CB -0.684 30.781 31.823 -0.597 0.000 0.654 70 V HN 0.510 nan 8.190 nan 0.000 0.451 71 E N -0.185 119.902 120.200 -0.189 0.000 2.106 71 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 71 E C 2.184 178.756 176.600 -0.045 0.000 0.984 71 E CA 1.307 57.638 56.400 -0.116 0.000 0.806 71 E CB -0.250 29.417 29.700 -0.055 0.000 0.750 71 E HN 0.743 nan 8.360 nan 0.000 0.458 72 Q N 0.467 120.254 119.800 -0.021 0.000 2.084 72 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 72 Q C 2.034 178.051 176.000 0.029 0.000 0.978 72 Q CA 1.577 57.385 55.803 0.009 0.000 0.844 72 Q CB -0.055 28.691 28.738 0.014 0.000 0.898 72 Q HN 0.197 nan 8.270 nan 0.000 0.426 73 A N 1.118 123.964 122.820 0.044 0.000 1.873 73 A HA -0.194 4.125 4.320 -0.000 0.000 0.215 73 A C 2.128 179.800 177.584 0.147 0.000 1.186 73 A CA 1.465 53.565 52.037 0.105 0.000 0.616 73 A CB -0.642 18.476 19.000 0.198 0.000 0.823 73 A HN 0.431 nan 8.150 nan 0.000 0.442 74 R N -0.094 120.489 120.500 0.139 0.000 2.081 74 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 74 R C 2.040 178.406 176.300 0.111 0.000 1.131 74 R CA 1.876 58.076 56.100 0.167 0.000 0.960 74 R CB -0.190 30.134 30.300 0.040 0.000 0.856 74 R HN 0.522 nan 8.270 nan 0.000 0.436 75 K N -1.106 119.332 120.400 0.064 0.000 2.116 75 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 75 K C 1.995 178.637 176.600 0.069 0.000 1.052 75 K CA 1.659 57.981 56.287 0.058 0.000 0.952 75 K CB 0.083 32.605 32.500 0.036 0.000 0.729 75 K HN 0.165 nan 8.250 nan 0.000 0.446 76 T N 1.757 116.350 114.554 0.065 0.000 2.812 76 T HA 0.013 4.363 4.350 -0.000 0.000 0.264 76 T C 1.678 176.432 174.700 0.090 0.000 1.042 76 T CA 0.848 62.989 62.100 0.070 0.000 1.140 76 T CB 0.033 68.929 68.868 0.047 0.000 0.870 76 T HN 0.087 nan 8.240 nan 0.000 0.445 77 L N 0.295 121.558 121.223 0.066 0.000 2.558 77 L HA 0.296 4.636 4.340 -0.000 0.000 0.225 77 L C 1.711 178.661 176.870 0.134 0.000 1.128 77 L CA 0.242 55.114 54.840 0.054 0.000 0.868 77 L CB -0.327 41.716 42.059 -0.026 0.000 1.006 77 L HN 0.481 nan 8.230 nan 0.000 0.454 78 G N 0.333 109.212 108.800 0.131 0.000 2.149 78 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.235 78 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.235 78 G C 0.346 175.333 174.900 0.146 0.000 1.018 78 G CA -0.012 45.165 45.100 0.128 0.000 0.728 78 G HN 0.752 nan 8.290 nan 0.000 0.508 79 G N -1.830 107.080 108.800 0.184 0.000 2.341 79 G HA2 0.583 4.543 3.960 -0.000 0.000 0.293 79 G HA3 0.583 4.543 3.960 -0.000 0.000 0.293 79 G C -1.463 173.653 174.900 0.360 0.000 1.298 79 G CA 0.005 45.253 45.100 0.248 0.000 0.868 79 G HN 1.519 nan 8.290 nan 0.000 0.540 80 F N 1.051 121.148 119.950 0.246 0.000 2.839 80 F HA 0.514 5.041 4.527 -0.000 0.000 0.344 80 F C -0.329 175.779 175.800 0.512 0.000 1.242 80 F CA -0.748 57.419 58.000 0.280 0.000 1.091 80 F CB 1.835 40.934 39.000 0.165 0.000 1.374 80 F HN 0.436 nan 8.300 nan 0.000 0.553 81 D N 3.112 123.547 120.400 0.057 0.000 2.457 81 D HA 0.247 4.887 4.640 -0.000 0.000 0.254 81 D C -0.565 175.777 176.300 0.069 0.000 1.097 81 D CA 0.681 54.772 54.000 0.153 0.000 0.870 81 D CB 1.887 42.731 40.800 0.074 0.000 1.253 81 D HN 0.131 nan 8.370 nan 0.000 0.500 82 V N 1.889 121.695 119.914 -0.179 0.000 2.808 82 V HA 0.416 4.536 4.120 -0.000 0.000 0.308 82 V C -0.887 175.036 176.094 -0.285 0.000 1.099 82 V CA -0.842 61.374 62.300 -0.140 0.000 0.920 82 V CB 3.196 34.873 31.823 -0.243 0.000 1.014 82 V HN -0.012 nan 8.190 nan 0.000 0.425 83 I N 4.084 124.641 120.570 -0.021 0.000 2.509 83 I HA 0.712 4.882 4.170 -0.000 0.000 0.293 83 I C -1.258 174.880 176.117 0.036 0.000 1.020 83 I CA -0.708 60.615 61.300 0.038 0.000 1.088 83 I CB 2.029 40.161 38.000 0.219 0.000 1.267 83 I HN 0.416 nan 8.210 nan 0.000 0.430 84 V N 6.907 126.836 119.914 0.026 0.000 2.349 84 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 84 V C -0.307 175.837 176.094 0.082 0.000 1.014 84 V CA -0.796 61.543 62.300 0.065 0.000 0.826 84 V CB 1.083 32.927 31.823 0.034 0.000 1.009 84 V HN 0.634 nan 8.190 nan 0.000 0.431 85 N N 3.867 122.609 118.700 0.071 0.000 2.807 85 N HA 0.070 4.810 4.740 -0.000 0.000 0.259 85 N C 0.841 176.373 175.510 0.036 0.000 1.149 85 N CA 0.104 53.176 53.050 0.036 0.000 1.042 85 N CB 0.648 39.131 38.487 -0.007 0.000 1.367 85 N HN 0.754 nan 8.380 nan 0.000 0.516 86 N N 1.146 119.897 118.700 0.085 0.000 2.432 86 N HA 0.032 4.772 4.740 -0.000 0.000 0.174 86 N C 0.320 175.878 175.510 0.080 0.000 1.037 86 N CA -0.140 52.983 53.050 0.123 0.000 0.892 86 N CB 0.267 38.866 38.487 0.188 0.000 1.049 86 N HN 0.377 nan 8.380 nan 0.000 0.442 87 A N -0.276 122.583 122.820 0.064 0.000 2.565 87 A HA 0.494 4.814 4.320 -0.000 0.000 0.237 87 A C 0.597 178.207 177.584 0.042 0.000 1.053 87 A CA 0.743 52.816 52.037 0.059 0.000 0.755 87 A CB -0.501 18.536 19.000 0.061 0.000 0.980 87 A HN 0.472 nan 8.150 nan 0.000 0.506 88 G N -0.503 108.329 108.800 0.054 0.000 2.547 88 G HA2 0.646 4.605 3.960 -0.000 0.000 0.291 88 G HA3 0.646 4.605 3.960 -0.000 0.000 0.291 88 G C -0.963 173.979 174.900 0.070 0.000 1.471 88 G CA 0.115 45.251 45.100 0.060 0.000 0.798 88 G HN 1.989 nan 8.290 nan 0.000 0.504 89 V N -2.688 117.277 119.914 0.085 0.000 2.914 89 V HA 0.970 5.089 4.120 -0.000 0.000 0.314 89 V C 0.139 176.283 176.094 0.083 0.000 1.084 89 V CA -0.666 61.667 62.300 0.055 0.000 0.963 89 V CB 1.725 33.569 31.823 0.034 0.000 1.025 89 V HN 2.206 nan 8.190 nan 0.000 0.432 90 A N 3.519 126.298 122.820 -0.067 0.000 3.266 90 A HA 0.731 5.051 4.320 -0.000 0.000 0.310 90 A C -2.492 174.960 177.584 -0.219 0.000 1.066 90 A CA -1.099 50.770 52.037 -0.280 0.000 0.839 90 A CB 0.265 18.752 19.000 -0.855 0.000 1.192 90 A HN 0.764 nan 8.150 nan 0.000 0.496 91 P HA 0.292 nan 4.420 nan 0.000 0.278 91 P C 0.189 177.462 177.300 -0.045 0.000 1.238 91 P CA 0.134 63.195 63.100 -0.064 0.000 0.794 91 P CB 1.487 33.181 31.700 -0.010 0.000 0.955 92 S N 0.834 116.493 115.700 -0.068 0.000 2.565 92 S HA 0.463 4.932 4.470 -0.000 0.000 0.274 92 S C 0.151 174.762 174.600 0.019 0.000 1.309 92 S CA -0.366 57.821 58.200 -0.023 0.000 1.043 92 S CB -0.043 63.127 63.200 -0.050 0.000 0.939 92 S HN 0.602 nan 8.310 nan 0.000 0.504 93 T N -0.395 114.191 114.554 0.054 0.000 3.038 93 T HA 0.482 4.831 4.350 -0.000 0.000 0.344 93 T C -3.211 171.520 174.700 0.051 0.000 1.054 93 T CA -1.821 60.309 62.100 0.051 0.000 1.092 93 T CB 0.696 69.603 68.868 0.066 0.000 1.031 93 T HN 0.367 nan 8.240 nan 0.000 0.482 94 P HA 0.216 nan 4.420 nan 0.000 0.264 94 P C 1.254 178.572 177.300 0.030 0.000 1.193 94 P CA -0.340 62.783 63.100 0.038 0.000 0.763 94 P CB 0.498 32.215 31.700 0.029 0.000 0.810 95 I N 3.023 123.611 120.570 0.030 0.000 2.194 95 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 95 I C 2.238 178.361 176.117 0.010 0.000 1.093 95 I CA 1.611 62.923 61.300 0.019 0.000 1.355 95 I CB -0.522 37.487 38.000 0.015 0.000 1.046 95 I HN 0.523 nan 8.210 nan 0.000 0.413 96 E N 0.633 120.839 120.200 0.010 0.000 2.265 96 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 96 E C 1.737 178.339 176.600 0.003 0.000 0.996 96 E CA 1.373 57.775 56.400 0.004 0.000 0.832 96 E CB -0.361 29.342 29.700 0.005 0.000 0.756 96 E HN 0.396 nan 8.360 nan 0.000 0.491 97 S N 0.551 116.255 115.700 0.006 0.000 2.556 97 S HA 0.238 4.708 4.470 -0.000 0.000 0.216 97 S C 0.943 175.545 174.600 0.004 0.000 0.970 97 S CA -0.438 57.765 58.200 0.005 0.000 0.912 97 S CB -0.013 63.191 63.200 0.007 0.000 0.790 97 S HN 0.188 nan 8.310 nan 0.000 0.504 98 I N 3.701 124.273 120.570 0.004 0.000 2.668 98 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 98 I C 0.902 177.013 176.117 -0.009 0.000 1.168 98 I CA 0.224 61.524 61.300 0.001 0.000 1.424 98 I CB 0.361 38.360 38.000 -0.001 0.000 1.377 98 I HN 0.173 nan 8.210 nan 0.000 0.560 99 T N 3.819 118.367 114.554 -0.010 0.000 2.942 99 T HA 0.420 4.769 4.350 -0.000 0.000 0.289 99 T C -1.727 172.958 174.700 -0.025 0.000 1.044 99 T CA -1.866 60.225 62.100 -0.015 0.000 1.023 99 T CB 2.023 70.886 68.868 -0.009 0.000 1.123 99 T HN 0.342 nan 8.240 nan 0.000 0.512 100 P HA -0.063 nan 4.420 nan 0.000 0.218 100 P C 0.881 178.163 177.300 -0.030 0.000 1.149 100 P CA 1.113 64.188 63.100 -0.041 0.000 0.817 100 P CB 0.231 31.910 31.700 -0.035 0.000 0.785 101 E N 0.062 120.252 120.200 -0.016 0.000 2.072 101 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 101 E C 2.216 178.818 176.600 0.003 0.000 0.985 101 E CA 0.877 57.274 56.400 -0.005 0.000 0.801 101 E CB -1.001 28.698 29.700 -0.002 0.000 0.750 101 E HN 0.286 nan 8.360 nan 0.000 0.452 102 I N -0.049 120.523 120.570 0.004 0.000 2.226 102 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 102 I C 2.026 178.164 176.117 0.036 0.000 1.100 102 I CA 0.734 62.046 61.300 0.020 0.000 1.374 102 I CB -0.205 37.807 38.000 0.020 0.000 1.057 102 I HN 0.010 nan 8.210 nan 0.000 0.413 103 V N 0.766 120.678 119.914 -0.004 0.000 2.295 103 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 103 V C 2.079 178.174 176.094 0.001 0.000 1.049 103 V CA 2.008 64.280 62.300 -0.047 0.000 1.024 103 V CB -0.690 31.015 31.823 -0.197 0.000 0.648 103 V HN 0.393 nan 8.190 nan 0.000 0.447 104 D N -0.098 120.297 120.400 -0.008 0.000 2.123 104 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 104 D C 2.150 178.492 176.300 0.070 0.000 0.992 104 D CA 1.488 55.504 54.000 0.028 0.000 0.833 104 D CB -0.267 40.540 40.800 0.012 0.000 0.954 104 D HN 0.429 nan 8.370 nan 0.000 0.455 105 K N 0.800 121.234 120.400 0.056 0.000 2.032 105 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 105 K C 1.989 178.636 176.600 0.078 0.000 1.048 105 K CA 1.122 57.439 56.287 0.050 0.000 0.927 105 K CB -0.057 32.463 32.500 0.033 0.000 0.712 105 K HN -0.036 nan 8.250 nan 0.000 0.441 106 V N 0.431 120.422 119.914 0.129 0.000 2.307 106 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 106 V C 2.152 178.332 176.094 0.144 0.000 1.045 106 V CA 1.612 64.004 62.300 0.153 0.000 1.024 106 V CB -0.679 31.277 31.823 0.222 0.000 0.651 106 V HN 0.284 nan 8.190 nan 0.000 0.449 107 Y N 0.987 121.279 120.300 -0.012 0.000 2.293 107 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 107 Y C 2.538 178.404 175.900 -0.057 0.000 1.137 107 Y CA 1.084 59.160 58.100 -0.040 0.000 1.202 107 Y CB -0.628 37.809 38.460 -0.039 0.000 0.990 107 Y HN 0.296 nan 8.280 nan 0.000 0.537 108 N N -0.004 118.769 118.700 0.121 0.000 2.166 108 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 108 N C 1.806 177.323 175.510 0.012 0.000 1.019 108 N CA 1.441 54.531 53.050 0.066 0.000 0.856 108 N CB -0.296 38.242 38.487 0.085 0.000 0.993 108 N HN 0.352 nan 8.380 nan 0.000 0.426 109 I N 0.453 121.026 120.570 0.005 0.000 2.296 109 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 109 I C 1.378 177.455 176.117 -0.066 0.000 1.087 109 I CA 0.650 61.940 61.300 -0.017 0.000 1.393 109 I CB -0.145 37.852 38.000 -0.005 0.000 1.093 109 I HN -0.016 nan 8.210 nan 0.000 0.421 110 N N 0.411 119.059 118.700 -0.087 0.000 2.188 110 N HA -0.095 4.644 4.740 -0.000 0.000 0.184 110 N C 1.660 177.030 175.510 -0.232 0.000 1.018 110 N CA 1.134 54.093 53.050 -0.151 0.000 0.858 110 N CB -0.171 38.207 38.487 -0.182 0.000 0.989 110 N HN 0.159 nan 8.380 nan 0.000 0.426 111 V N 0.441 120.194 119.914 -0.269 0.000 2.490 111 V HA 0.049 4.169 4.120 -0.000 0.000 0.238 111 V C 1.920 177.796 176.094 -0.363 0.000 1.056 111 V CA 0.797 62.917 62.300 -0.299 0.000 1.075 111 V CB -0.271 31.375 31.823 -0.295 0.000 0.746 111 V HN 0.095 nan 8.190 nan 0.000 0.479 112 K N 0.853 121.015 120.400 -0.397 0.000 2.097 112 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 112 K C 2.166 178.126 176.600 -1.067 0.000 1.049 112 K CA 1.515 57.299 56.287 -0.838 0.000 0.933 112 K CB -0.653 31.531 32.500 -0.527 0.000 0.717 112 K HN 0.530 nan 8.250 nan 0.000 0.442 113 G N 0.861 109.380 108.800 -0.467 0.000 2.442 113 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.219 113 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.219 113 G C 1.538 176.316 174.900 -0.203 0.000 1.141 113 G CA 0.774 45.741 45.100 -0.222 0.000 0.763 113 G HN 0.114 nan 8.290 nan 0.000 0.554 114 V N 1.041 120.808 119.914 -0.245 0.000 2.358 114 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 114 V C 2.786 178.772 176.094 -0.180 0.000 1.047 114 V CA 1.345 63.541 62.300 -0.174 0.000 1.035 114 V CB -0.305 31.412 31.823 -0.178 0.000 0.658 114 V HN 0.402 nan 8.190 nan 0.000 0.452 115 I N -1.058 119.310 120.570 -0.336 0.000 2.179 115 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 115 I C 2.471 178.606 176.117 0.029 0.000 1.088 115 I CA 2.190 63.335 61.300 -0.259 0.000 1.357 115 I CB -0.422 37.261 38.000 -0.529 0.000 1.051 115 I HN 0.381 nan 8.210 nan 0.000 0.409 116 W N 0.740 122.049 121.300 0.015 0.000 2.358 116 W HA -0.117 4.543 4.660 -0.000 0.000 0.303 116 W C 2.607 179.056 176.519 -0.117 0.000 1.208 116 W CA 0.323 57.682 57.345 0.024 0.000 1.274 116 W CB -0.829 28.668 29.460 0.061 0.000 1.138 116 W HN 0.149 nan 8.180 nan 0.000 0.515 117 G N 1.074 109.935 108.800 0.102 0.000 2.418 117 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.217 117 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.217 117 G C 1.354 176.212 174.900 -0.069 0.000 1.158 117 G CA 1.130 46.219 45.100 -0.019 0.000 0.771 117 G HN 0.211 nan 8.290 nan 0.000 0.545 118 I N 0.275 120.831 120.570 -0.024 0.000 2.179 118 I HA -0.233 3.936 4.170 -0.000 0.000 0.242 118 I C 3.073 179.161 176.117 -0.049 0.000 1.088 118 I CA 1.325 62.616 61.300 -0.016 0.000 1.357 118 I CB -0.304 37.702 38.000 0.011 0.000 1.051 118 I HN 0.243 nan 8.210 nan 0.000 0.409 119 Q N 0.540 120.339 119.800 -0.003 0.000 2.084 119 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 119 Q C 2.445 178.266 176.000 -0.298 0.000 0.978 119 Q CA 1.781 57.594 55.803 0.018 0.000 0.844 119 Q CB -0.323 28.596 28.738 0.303 0.000 0.898 119 Q HN 0.584 nan 8.270 nan 0.000 0.426 120 A N 1.045 123.403 122.820 -0.770 0.000 1.930 120 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 120 A C 2.280 179.427 177.584 -0.728 0.000 1.175 120 A CA 1.487 52.793 52.037 -1.218 0.000 0.627 120 A CB -0.663 17.588 19.000 -1.248 0.000 0.815 120 A HN 0.389 nan 8.150 nan 0.000 0.443 121 A N -0.560 121.928 122.820 -0.553 0.000 1.898 121 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 121 A C 2.206 179.278 177.584 -0.854 0.000 1.181 121 A CA 1.604 53.222 52.037 -0.698 0.000 0.620 121 A CB -0.919 17.852 19.000 -0.382 0.000 0.819 121 A HN 0.350 nan 8.150 nan 0.000 0.442 122 V N 0.006 119.700 119.914 -0.368 0.000 2.287 122 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 122 V C 2.528 178.566 176.094 -0.095 0.000 1.053 122 V CA 2.496 64.739 62.300 -0.095 0.000 1.027 122 V CB -0.681 31.155 31.823 0.023 0.000 0.646 122 V HN 0.748 nan 8.190 nan 0.000 0.447 123 E N -0.326 119.789 120.200 -0.141 0.000 2.072 123 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 123 E C 2.270 178.790 176.600 -0.132 0.000 0.985 123 E CA 1.184 57.544 56.400 -0.067 0.000 0.801 123 E CB -0.247 29.474 29.700 0.034 0.000 0.750 123 E HN 0.582 nan 8.360 nan 0.000 0.452 124 A N 0.448 123.076 122.820 -0.320 0.000 1.902 124 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 124 A C 1.979 179.525 177.584 -0.063 0.000 1.181 124 A CA 1.243 53.091 52.037 -0.315 0.000 0.623 124 A CB -0.994 17.558 19.000 -0.747 0.000 0.818 124 A HN 0.378 nan 8.150 nan 0.000 0.443 125 F N -0.076 119.877 119.950 0.004 0.000 2.134 125 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 125 F C 2.457 178.168 175.800 -0.149 0.000 1.097 125 F CA 1.478 59.445 58.000 -0.055 0.000 1.264 125 F CB -0.097 38.942 39.000 0.065 0.000 1.001 125 F HN 0.208 nan 8.300 nan 0.000 0.479 126 K N 1.316 121.784 120.400 0.113 0.000 2.026 126 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 126 K C 1.903 178.503 176.600 0.000 0.000 1.048 126 K CA 1.518 57.834 56.287 0.048 0.000 0.929 126 K CB -0.117 32.410 32.500 0.047 0.000 0.713 126 K HN 0.168 nan 8.250 nan 0.000 0.439 127 K N 0.284 120.678 120.400 -0.011 0.000 2.103 127 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 127 K C 1.774 178.359 176.600 -0.025 0.000 1.048 127 K CA 1.269 57.547 56.287 -0.015 0.000 0.930 127 K CB 0.050 32.537 32.500 -0.020 0.000 0.716 127 K HN 0.190 nan 8.250 nan 0.000 0.444 128 E N -0.426 119.729 120.200 -0.075 0.000 2.481 128 E HA -0.012 4.337 4.350 -0.000 0.000 0.195 128 E C 0.887 177.379 176.600 -0.179 0.000 1.047 128 E CA 0.570 56.890 56.400 -0.133 0.000 0.867 128 E CB 0.423 29.981 29.700 -0.237 0.000 0.858 128 E HN 0.491 nan 8.360 nan 0.000 0.513 129 G N 2.379 111.098 108.800 -0.134 0.000 2.198 129 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 129 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 129 G C 0.004 174.922 174.900 0.029 0.000 1.042 129 G CA 1.163 46.244 45.100 -0.033 0.000 0.791 129 G HN 0.562 nan 8.290 nan 0.000 0.502 130 H N -3.501 115.617 119.070 0.081 0.000 2.928 130 H HA 0.782 5.338 4.556 -0.000 0.000 0.285 130 H C 0.807 176.128 175.328 -0.012 0.000 1.438 130 H CA -0.182 55.882 56.048 0.026 0.000 1.176 130 H CB 0.486 30.249 29.762 0.001 0.000 1.864 130 H HN 0.623 nan 8.280 nan 0.000 0.567 131 G N -1.532 107.373 108.800 0.174 0.000 2.504 131 G HA2 0.573 4.533 3.960 -0.000 0.000 0.257 131 G HA3 0.573 4.533 3.960 -0.000 0.000 0.257 131 G C -0.076 174.554 174.900 -0.450 0.000 1.451 131 G CA -0.407 44.657 45.100 -0.059 0.000 1.059 131 G HN 1.155 nan 8.290 nan 0.000 0.550 132 G N -2.017 106.372 108.800 -0.685 0.000 2.349 132 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 132 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 132 G C -1.778 172.831 174.900 -0.486 0.000 1.380 132 G CA -0.871 43.522 45.100 -1.178 0.000 0.811 132 G HN 0.543 nan 8.290 nan 0.000 0.519 133 K N 0.074 120.342 120.400 -0.220 0.000 2.376 133 K HA 0.625 4.945 4.320 -0.000 0.000 0.257 133 K C -0.835 175.874 176.600 0.182 0.000 0.939 133 K CA -0.534 55.757 56.287 0.005 0.000 0.809 133 K CB 2.482 34.960 32.500 -0.038 0.000 1.121 133 K HN 0.347 nan 8.250 nan 0.000 0.425 134 I N 4.740 125.410 120.570 0.167 0.000 2.378 134 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 134 I C -0.524 175.644 176.117 0.085 0.000 0.992 134 I CA -0.797 60.598 61.300 0.159 0.000 1.154 134 I CB 1.229 39.324 38.000 0.158 0.000 1.315 134 I HN 0.415 nan 8.210 nan 0.000 0.448 135 I N 6.317 126.934 120.570 0.079 0.000 2.447 135 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 135 I C -0.745 175.426 176.117 0.090 0.000 1.023 135 I CA -0.670 60.689 61.300 0.099 0.000 1.083 135 I CB 1.554 39.630 38.000 0.126 0.000 1.245 135 I HN 0.499 nan 8.210 nan 0.000 0.434 136 N N 4.446 123.146 118.700 -0.000 0.000 2.361 136 N HA 0.555 5.295 4.740 -0.000 0.000 0.302 136 N C -0.504 174.728 175.510 -0.463 0.000 1.074 136 N CA -0.589 52.380 53.050 -0.136 0.000 0.850 136 N CB 2.420 40.824 38.487 -0.139 0.000 1.228 136 N HN 0.636 nan 8.380 nan 0.000 0.491 137 A N 0.830 123.315 122.820 -0.560 0.000 2.350 137 A HA 0.343 4.663 4.320 -0.000 0.000 0.293 137 A C 0.531 177.797 177.584 -0.530 0.000 1.231 137 A CA -0.434 51.022 52.037 -0.967 0.000 0.883 137 A CB -0.316 18.430 19.000 -0.423 0.000 1.133 137 A HN 0.788 nan 8.150 nan 0.000 0.533 138 C N 1.972 120.962 119.300 -0.517 0.000 2.511 138 C HA 0.960 5.420 4.460 -0.000 0.000 0.221 138 C C 0.715 175.601 174.990 -0.173 0.000 2.963 138 C CA 0.738 59.577 59.018 -0.298 0.000 1.934 138 C CB 1.382 28.968 27.740 -0.256 0.000 2.827 138 C HN 1.291 nan 8.230 nan 0.000 0.360 139 S N -1.519 114.124 115.700 -0.096 0.000 2.633 139 S HA 0.263 4.733 4.470 -0.000 0.000 0.271 139 S C -0.278 174.360 174.600 0.063 0.000 1.112 139 S CA 0.346 58.560 58.200 0.024 0.000 0.828 139 S CB 0.729 63.979 63.200 0.084 0.000 1.086 139 S HN 0.788 nan 8.310 nan 0.000 0.461 140 Q N 1.959 121.820 119.800 0.101 0.000 2.291 140 Q HA 0.220 4.560 4.340 -0.000 0.000 0.206 140 Q C 1.660 177.731 176.000 0.117 0.000 0.976 140 Q CA 2.041 57.910 55.803 0.110 0.000 0.875 140 Q CB -0.630 28.147 28.738 0.065 0.000 0.927 140 Q HN 0.847 nan 8.270 nan 0.000 0.450 141 A N 0.777 123.678 122.820 0.136 0.000 2.239 141 A HA 0.228 4.547 4.320 -0.000 0.000 0.209 141 A C 1.992 179.630 177.584 0.089 0.000 1.171 141 A CA 0.786 52.933 52.037 0.184 0.000 0.768 141 A CB -0.693 18.482 19.000 0.292 0.000 0.790 141 A HN 0.516 nan 8.150 nan 0.000 0.478 142 G N -2.556 106.155 108.800 -0.149 0.000 3.088 142 G HA2 0.210 4.170 3.960 -0.000 0.000 0.217 142 G HA3 0.210 4.170 3.960 -0.000 0.000 0.217 142 G C 1.004 175.147 174.900 -1.262 0.000 1.159 142 G CA 0.439 45.211 45.100 -0.546 0.000 0.760 142 G HN 0.667 nan 8.290 nan 0.000 0.550 143 H N -1.657 117.019 119.070 -0.657 0.000 2.594 143 H HA 0.389 4.945 4.556 -0.000 0.000 0.274 143 H C -0.153 175.069 175.328 -0.177 0.000 0.982 143 H CA 0.229 55.957 56.048 -0.533 0.000 1.228 143 H CB 1.479 31.110 29.762 -0.218 0.000 1.447 143 H HN 0.087 nan 8.280 nan 0.000 0.485 144 V N 1.060 121.090 119.914 0.193 0.000 2.569 144 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 144 V C 0.292 176.619 176.094 0.389 0.000 1.044 144 V CA -1.018 61.480 62.300 0.330 0.000 0.874 144 V CB 1.556 33.477 31.823 0.163 0.000 1.002 144 V HN 0.437 nan 8.190 nan 0.000 0.424 145 G N 3.418 112.437 108.800 0.365 0.000 2.272 145 G HA2 0.086 4.045 3.960 -0.000 0.000 0.247 145 G HA3 0.086 4.045 3.960 -0.000 0.000 0.247 145 G C -0.082 174.924 174.900 0.178 0.000 1.272 145 G CA -0.010 45.219 45.100 0.215 0.000 0.921 145 G HN 0.740 nan 8.290 nan 0.000 0.495 146 N N 3.007 121.842 118.700 0.226 0.000 2.509 146 N HA 0.299 5.038 4.740 -0.000 0.000 0.287 146 N C -2.262 173.373 175.510 0.208 0.000 1.121 146 N CA -1.152 52.044 53.050 0.245 0.000 0.977 146 N CB 1.906 40.652 38.487 0.432 0.000 1.167 146 N HN 0.347 nan 8.380 nan 0.000 0.476 147 P HA 0.040 nan 4.420 nan 0.000 0.271 147 P C -0.367 177.070 177.300 0.228 0.000 1.218 147 P CA 0.326 63.492 63.100 0.109 0.000 0.780 147 P CB 0.736 32.431 31.700 -0.008 0.000 0.901 148 E N 0.041 120.343 120.200 0.169 0.000 3.799 148 E HA -0.201 4.149 4.350 -0.000 0.000 0.320 148 E C 0.119 176.824 176.600 0.175 0.000 0.760 148 E CA 0.990 57.492 56.400 0.170 0.000 1.153 148 E CB -1.872 27.955 29.700 0.211 0.000 1.589 148 E HN 0.549 nan 8.360 nan 0.000 0.448 149 L N -0.375 120.976 121.223 0.215 0.000 3.096 149 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 149 L C 1.709 178.708 176.870 0.214 0.000 1.311 149 L CA 0.310 55.292 54.840 0.237 0.000 0.943 149 L CB 0.525 42.790 42.059 0.343 0.000 1.348 149 L HN 0.114 nan 8.230 nan 0.000 0.562 150 A N 0.148 123.055 122.820 0.145 0.000 1.865 150 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 150 A C 2.106 179.765 177.584 0.125 0.000 1.191 150 A CA 2.120 54.219 52.037 0.102 0.000 0.623 150 A CB -0.365 18.673 19.000 0.063 0.000 0.826 150 A HN 0.243 nan 8.150 nan 0.000 0.444 151 V N -1.512 118.495 119.914 0.155 0.000 2.307 151 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 151 V C 2.382 178.622 176.094 0.244 0.000 1.045 151 V CA 2.084 64.516 62.300 0.219 0.000 1.024 151 V CB -1.085 30.856 31.823 0.197 0.000 0.651 151 V HN 0.695 nan 8.190 nan 0.000 0.449 152 Y N 1.378 121.740 120.300 0.104 0.000 2.145 152 Y HA -0.228 4.321 4.550 -0.000 0.000 0.286 152 Y C 2.766 178.709 175.900 0.073 0.000 1.145 152 Y CA 1.841 59.981 58.100 0.066 0.000 1.148 152 Y CB -0.445 38.053 38.460 0.063 0.000 0.981 152 Y HN 0.186 nan 8.280 nan 0.000 0.507 153 S N -0.110 115.629 115.700 0.066 0.000 2.353 153 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 153 S C 2.243 176.882 174.600 0.065 0.000 1.035 153 S CA 1.793 60.023 58.200 0.051 0.000 1.025 153 S CB -0.855 62.458 63.200 0.187 0.000 0.902 153 S HN 0.732 nan 8.310 nan 0.000 0.440 154 S N 2.236 117.954 115.700 0.031 0.000 2.400 154 S HA -0.149 4.321 4.470 -0.000 0.000 0.232 154 S C 2.027 176.605 174.600 -0.037 0.000 1.025 154 S CA 1.481 59.693 58.200 0.021 0.000 0.993 154 S CB -0.813 62.445 63.200 0.096 0.000 0.808 154 S HN 0.639 nan 8.310 nan 0.000 0.478 155 S N 1.957 117.510 115.700 -0.246 0.000 2.402 155 S HA 0.029 4.499 4.470 -0.000 0.000 0.229 155 S C 1.800 176.146 174.600 -0.424 0.000 1.021 155 S CA 0.539 58.353 58.200 -0.643 0.000 0.974 155 S CB -0.343 62.428 63.200 -0.715 0.000 0.800 155 S HN 0.338 nan 8.310 nan 0.000 0.484 156 K N 0.437 120.616 120.400 -0.368 0.000 2.228 156 K HA 0.235 4.554 4.320 -0.000 0.000 0.202 156 K C 1.522 177.988 176.600 -0.222 0.000 1.051 156 K CA 0.476 56.559 56.287 -0.340 0.000 0.960 156 K CB -0.696 31.539 32.500 -0.441 0.000 0.743 156 K HN 0.460 nan 8.250 nan 0.000 0.458 157 F N 1.533 121.327 119.950 -0.259 0.000 2.146 157 F HA -0.146 4.380 4.527 -0.000 0.000 0.298 157 F C 2.369 178.056 175.800 -0.189 0.000 1.096 157 F CA 1.264 59.143 58.000 -0.201 0.000 1.275 157 F CB -0.512 38.409 39.000 -0.131 0.000 1.008 157 F HN -0.000 nan 8.300 nan 0.000 0.480 158 A N -0.379 122.438 122.820 -0.005 0.000 1.902 158 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 158 A C 2.356 179.859 177.584 -0.135 0.000 1.181 158 A CA 1.866 53.859 52.037 -0.072 0.000 0.623 158 A CB -1.253 17.666 19.000 -0.136 0.000 0.818 158 A HN 0.171 nan 8.150 nan 0.000 0.443 159 V N -0.117 119.678 119.914 -0.198 0.000 2.332 159 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 159 V C 2.654 178.638 176.094 -0.184 0.000 1.055 159 V CA 2.399 64.576 62.300 -0.205 0.000 1.038 159 V CB -0.773 30.904 31.823 -0.243 0.000 0.651 159 V HN 0.670 nan 8.190 nan 0.000 0.450 160 R N 0.070 120.441 120.500 -0.215 0.000 2.092 160 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 160 R C 2.339 178.551 176.300 -0.146 0.000 1.119 160 R CA 1.517 57.483 56.100 -0.223 0.000 0.970 160 R CB -0.676 29.401 30.300 -0.371 0.000 0.864 160 R HN 0.535 nan 8.270 nan 0.000 0.440 161 G N 0.806 109.540 108.800 -0.109 0.000 2.418 161 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 161 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 161 G C 1.395 176.260 174.900 -0.059 0.000 1.158 161 G CA 0.676 45.739 45.100 -0.062 0.000 0.771 161 G HN 0.233 nan 8.290 nan 0.000 0.545 162 L N 0.440 121.619 121.223 -0.074 0.000 2.046 162 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 162 L C 3.200 180.036 176.870 -0.057 0.000 1.077 162 L CA 1.535 56.335 54.840 -0.067 0.000 0.747 162 L CB -0.843 41.160 42.059 -0.094 0.000 0.896 162 L HN 0.169 nan 8.230 nan 0.000 0.432 163 T N -0.825 113.685 114.554 -0.074 0.000 2.684 163 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 163 T C 1.908 176.584 174.700 -0.040 0.000 1.036 163 T CA 1.459 63.524 62.100 -0.058 0.000 1.148 163 T CB -0.177 68.644 68.868 -0.079 0.000 0.863 163 T HN 0.404 nan 8.240 nan 0.000 0.436 164 Q N 0.149 119.922 119.800 -0.045 0.000 2.046 164 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 164 Q C 2.717 178.705 176.000 -0.019 0.000 0.975 164 Q CA 1.446 57.230 55.803 -0.031 0.000 0.836 164 Q CB -0.370 28.348 28.738 -0.035 0.000 0.896 164 Q HN 0.408 nan 8.270 nan 0.000 0.428 165 T N 1.048 115.591 114.554 -0.018 0.000 2.746 165 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 165 T C 1.901 176.601 174.700 0.000 0.000 1.039 165 T CA 1.236 63.332 62.100 -0.007 0.000 1.142 165 T CB -0.275 68.590 68.868 -0.006 0.000 0.866 165 T HN 0.390 nan 8.240 nan 0.000 0.444 166 A N 1.378 124.197 122.820 -0.001 0.000 1.933 166 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 166 A C 2.639 180.233 177.584 0.017 0.000 1.175 166 A CA 1.822 53.867 52.037 0.013 0.000 0.628 166 A CB -1.070 17.937 19.000 0.012 0.000 0.814 166 A HN 0.505 nan 8.150 nan 0.000 0.444 167 A N 0.020 122.842 122.820 0.005 0.000 1.908 167 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 167 A C 2.266 179.849 177.584 -0.001 0.000 1.181 167 A CA 1.648 53.685 52.037 0.000 0.000 0.627 167 A CB -0.447 18.545 19.000 -0.014 0.000 0.818 167 A HN 0.591 nan 8.150 nan 0.000 0.445 168 R N -0.588 119.911 120.500 -0.002 0.000 2.062 168 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 168 R C 1.560 177.866 176.300 0.010 0.000 1.128 168 R CA 1.361 57.461 56.100 -0.000 0.000 0.960 168 R CB -0.426 29.873 30.300 -0.001 0.000 0.855 168 R HN 0.405 nan 8.270 nan 0.000 0.432 169 D N 0.706 121.116 120.400 0.017 0.000 2.178 169 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 169 D C 1.679 177.999 176.300 0.035 0.000 0.974 169 D CA 1.049 55.064 54.000 0.025 0.000 0.841 169 D CB 0.099 40.916 40.800 0.029 0.000 0.953 169 D HN 0.176 nan 8.370 nan 0.000 0.478 170 L N -0.031 121.216 121.223 0.040 0.000 2.585 170 L HA 0.270 4.610 4.340 -0.000 0.000 0.226 170 L C 2.210 179.108 176.870 0.047 0.000 1.113 170 L CA -0.004 54.870 54.840 0.056 0.000 0.876 170 L CB -0.078 42.029 42.059 0.080 0.000 1.072 170 L HN -0.091 nan 8.230 nan 0.000 0.468 171 A N 1.505 124.341 122.820 0.028 0.000 1.917 171 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 171 A C -0.023 177.575 177.584 0.023 0.000 1.182 171 A CA 1.714 53.760 52.037 0.016 0.000 0.633 171 A CB -1.659 17.342 19.000 0.000 0.000 0.819 171 A HN 0.278 nan 8.150 nan 0.000 0.448 172 P HA -0.088 nan 4.420 nan 0.000 0.221 172 P C 0.877 178.200 177.300 0.038 0.000 1.145 172 P CA 0.783 63.902 63.100 0.031 0.000 0.795 172 P CB -0.079 31.640 31.700 0.031 0.000 0.775 173 L N -2.486 118.766 121.223 0.049 0.000 2.611 173 L HA 0.273 4.613 4.340 -0.000 0.000 0.229 173 L C 1.290 178.191 176.870 0.052 0.000 1.137 173 L CA 0.416 55.294 54.840 0.062 0.000 0.901 173 L CB -0.889 41.225 42.059 0.091 0.000 1.098 173 L HN 0.087 nan 8.230 nan 0.000 0.456 174 G N 1.187 110.006 108.800 0.032 0.000 2.176 174 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 174 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 174 G C 0.051 174.939 174.900 -0.020 0.000 1.024 174 G CA -0.042 45.063 45.100 0.008 0.000 0.755 174 G HN 0.329 nan 8.290 nan 0.000 0.507 175 I N 1.475 122.050 120.570 0.009 0.000 2.404 175 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 175 I C 0.798 176.924 176.117 0.016 0.000 0.992 175 I CA -0.411 60.896 61.300 0.012 0.000 1.149 175 I CB 1.950 40.029 38.000 0.132 0.000 1.315 175 I HN 0.245 nan 8.210 nan 0.000 0.446 176 T N 2.852 117.405 114.554 -0.002 0.000 2.925 176 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 176 T C -0.534 174.181 174.700 0.026 0.000 1.021 176 T CA -0.749 61.348 62.100 -0.004 0.000 1.042 176 T CB 2.030 70.879 68.868 -0.031 0.000 1.037 176 T HN 0.235 nan 8.240 nan 0.000 0.481 177 V N 2.971 122.895 119.914 0.016 0.000 2.524 177 V HA 0.561 4.681 4.120 -0.000 0.000 0.297 177 V C -0.838 175.261 176.094 0.009 0.000 1.035 177 V CA -0.883 61.432 62.300 0.025 0.000 0.867 177 V CB 1.378 33.216 31.823 0.024 0.000 1.004 177 V HN 0.953 nan 8.190 nan 0.000 0.426 178 N N 2.052 120.762 118.700 0.018 0.000 2.629 178 N HA 0.811 5.551 4.740 -0.000 0.000 0.279 178 N C -0.262 175.265 175.510 0.028 0.000 1.344 178 N CA -0.316 52.749 53.050 0.024 0.000 0.789 178 N CB 2.865 41.378 38.487 0.042 0.000 1.508 178 N HN 0.830 nan 8.380 nan 0.000 0.516 179 G N -0.580 108.238 108.800 0.031 0.000 2.642 179 G HA2 0.633 4.592 3.960 -0.000 0.000 0.293 179 G HA3 0.633 4.592 3.960 -0.000 0.000 0.293 179 G C -1.897 173.056 174.900 0.087 0.000 1.341 179 G CA -0.532 44.559 45.100 -0.015 0.000 0.916 179 G HN 0.493 nan 8.290 nan 0.000 0.474 180 Y N -2.047 118.263 120.300 0.017 0.000 2.409 180 Y HA 0.656 5.206 4.550 -0.000 0.000 0.343 180 Y C -0.521 175.398 175.900 0.032 0.000 0.973 180 Y CA -1.831 56.287 58.100 0.030 0.000 1.064 180 Y CB 1.444 39.919 38.460 0.026 0.000 1.207 180 Y HN 0.416 nan 8.280 nan 0.000 0.452 181 C N 5.263 124.657 119.300 0.157 0.000 2.362 181 C HA 0.492 4.952 4.460 -0.000 0.000 0.309 181 C C -2.395 172.666 174.990 0.119 0.000 1.110 181 C CA -1.523 57.553 59.018 0.096 0.000 1.485 181 C CB -0.149 27.662 27.740 0.119 0.000 1.949 181 C HN 0.627 nan 8.230 nan 0.000 0.419 182 P HA 0.356 nan 4.420 nan 0.000 0.274 182 P C 0.505 177.837 177.300 0.053 0.000 1.256 182 P CA 0.308 63.471 63.100 0.105 0.000 0.795 182 P CB 0.887 32.667 31.700 0.133 0.000 1.038 183 G N 0.249 109.049 108.800 -0.001 0.000 2.992 183 G HA2 0.298 4.258 3.960 -0.000 0.000 0.201 183 G HA3 0.298 4.258 3.960 -0.000 0.000 0.201 183 G C -0.532 174.267 174.900 -0.168 0.000 2.057 183 G CA -0.009 45.058 45.100 -0.054 0.000 0.800 183 G HN 0.375 nan 8.290 nan 0.000 0.700 184 I N 2.191 122.587 120.570 -0.290 0.000 2.371 184 I HA 0.394 4.563 4.170 -0.000 0.000 0.282 184 I C -0.479 175.413 176.117 -0.374 0.000 1.031 184 I CA -0.694 60.245 61.300 -0.602 0.000 1.180 184 I CB 0.644 38.162 38.000 -0.804 0.000 1.336 184 I HN -0.131 nan 8.210 nan 0.000 0.467 185 V N 6.403 126.178 119.914 -0.232 0.000 2.483 185 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 185 V C 0.684 176.780 176.094 0.004 0.000 1.035 185 V CA -1.114 61.140 62.300 -0.077 0.000 0.896 185 V CB 1.801 33.624 31.823 -0.001 0.000 0.986 185 V HN 0.531 nan 8.190 nan 0.000 0.447 186 K N 3.926 124.335 120.400 0.015 0.000 2.054 186 K HA 0.299 4.619 4.320 -0.000 0.000 0.242 186 K C 0.293 176.938 176.600 0.076 0.000 1.157 186 K CA 0.021 56.350 56.287 0.069 0.000 1.079 186 K CB -0.077 32.449 32.500 0.043 0.000 1.331 186 K HN 0.980 nan 8.250 nan 0.000 0.317 187 T N -1.686 112.934 114.554 0.109 0.000 2.841 187 T HA 0.314 4.664 4.350 -0.000 0.000 0.296 187 T C -2.347 172.400 174.700 0.078 0.000 1.166 187 T CA -1.895 60.253 62.100 0.081 0.000 1.007 187 T CB 1.801 70.715 68.868 0.076 0.000 1.253 187 T HN -0.073 nan 8.240 nan 0.000 0.511 188 P HA -0.034 nan 4.420 nan 0.000 0.219 188 P C 1.751 179.045 177.300 -0.010 0.000 1.146 188 P CA 0.833 63.942 63.100 0.015 0.000 0.808 188 P CB -0.022 31.686 31.700 0.012 0.000 0.779 189 M N -1.802 117.805 119.600 0.012 0.000 2.067 189 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 189 M C 2.101 178.362 176.300 -0.065 0.000 1.069 189 M CA 1.909 57.194 55.300 -0.025 0.000 1.117 189 M CB -0.689 31.914 32.600 0.006 0.000 1.334 189 M HN 0.044 nan 8.290 nan 0.000 0.407 190 W N 1.128 122.360 121.300 -0.113 0.000 2.388 190 W HA -0.162 4.498 4.660 -0.000 0.000 0.294 190 W C 2.056 178.504 176.519 -0.120 0.000 1.212 190 W CA 1.649 58.907 57.345 -0.144 0.000 1.271 190 W CB -0.354 29.033 29.460 -0.122 0.000 1.126 190 W HN 0.441 nan 8.180 nan 0.000 0.535 191 A N 0.714 123.420 122.820 -0.189 0.000 1.948 191 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 191 A C 1.748 179.146 177.584 -0.311 0.000 1.177 191 A CA 2.356 54.264 52.037 -0.215 0.000 0.636 191 A CB -0.969 17.994 19.000 -0.062 0.000 0.815 191 A HN 0.378 nan 8.150 nan 0.000 0.449 192 E N 0.216 120.250 120.200 -0.277 0.000 2.107 192 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 192 E C 1.716 178.098 176.600 -0.364 0.000 0.982 192 E CA 1.214 57.464 56.400 -0.249 0.000 0.809 192 E CB -0.389 29.207 29.700 -0.173 0.000 0.756 192 E HN 0.643 nan 8.360 nan 0.000 0.459 193 I N 0.666 120.894 120.570 -0.570 0.000 2.179 193 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 193 I C 2.153 177.827 176.117 -0.738 0.000 1.088 193 I CA 1.791 62.664 61.300 -0.711 0.000 1.357 193 I CB -0.402 36.948 38.000 -1.084 0.000 1.051 193 I HN 0.220 nan 8.210 nan 0.000 0.409 194 D N 0.822 120.641 120.400 -0.968 0.000 2.117 194 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 194 D C 2.348 178.496 176.300 -0.254 0.000 0.987 194 D CA 1.274 54.931 54.000 -0.573 0.000 0.829 194 D CB -0.035 40.481 40.800 -0.473 0.000 0.961 194 D HN 0.077 nan 8.370 nan 0.000 0.460 195 R N -0.216 120.140 120.500 -0.240 0.000 2.083 195 R HA -0.187 4.152 4.340 -0.000 0.000 0.237 195 R C 2.380 178.621 176.300 -0.098 0.000 1.137 195 R CA 1.732 57.756 56.100 -0.127 0.000 0.951 195 R CB -0.141 30.088 30.300 -0.118 0.000 0.851 195 R HN 0.351 nan 8.270 nan 0.000 0.434 196 Q N -0.367 119.353 119.800 -0.133 0.000 2.020 196 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 196 Q C 2.216 178.189 176.000 -0.044 0.000 0.982 196 Q CA 1.859 57.609 55.803 -0.088 0.000 0.838 196 Q CB -0.047 28.626 28.738 -0.108 0.000 0.899 196 Q HN 0.201 nan 8.270 nan 0.000 0.423 197 V N 0.529 120.413 119.914 -0.050 0.000 2.343 197 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 197 V C 2.199 178.374 176.094 0.135 0.000 1.051 197 V CA 1.923 64.258 62.300 0.059 0.000 1.036 197 V CB -0.485 31.393 31.823 0.092 0.000 0.654 197 V HN 0.298 nan 8.190 nan 0.000 0.451 198 S N -0.618 115.153 115.700 0.118 0.000 2.356 198 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 198 S C 1.949 176.564 174.600 0.024 0.000 1.032 198 S CA 1.550 59.837 58.200 0.146 0.000 1.005 198 S CB -0.261 63.011 63.200 0.119 0.000 0.867 198 S HN 0.670 nan 8.310 nan 0.000 0.449 199 E N 1.072 121.273 120.200 0.002 0.000 2.077 199 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 199 E C 2.328 178.917 176.600 -0.019 0.000 0.989 199 E CA 0.955 57.344 56.400 -0.018 0.000 0.800 199 E CB -0.231 29.456 29.700 -0.022 0.000 0.746 199 E HN 0.499 nan 8.360 nan 0.000 0.452 200 A N 1.125 123.943 122.820 -0.003 0.000 1.972 200 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 200 A C 2.230 179.808 177.584 -0.010 0.000 1.169 200 A CA 1.584 53.621 52.037 0.001 0.000 0.635 200 A CB -0.314 18.699 19.000 0.021 0.000 0.810 200 A HN 0.273 nan 8.150 nan 0.000 0.446 201 A N -1.845 120.961 122.820 -0.023 0.000 2.251 201 A HA 0.424 4.744 4.320 -0.000 0.000 0.209 201 A C 1.721 179.212 177.584 -0.156 0.000 1.187 201 A CA 1.109 53.091 52.037 -0.092 0.000 0.823 201 A CB -0.874 18.033 19.000 -0.155 0.000 0.846 201 A HN 1.869 nan 8.150 nan 0.000 0.486 202 G N -0.411 108.322 108.800 -0.112 0.000 2.176 202 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 202 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 202 G C 0.024 174.837 174.900 -0.144 0.000 1.024 202 G CA 0.604 45.642 45.100 -0.104 0.000 0.755 202 G HN 0.407 nan 8.290 nan 0.000 0.507 203 K N -0.192 120.090 120.400 -0.197 0.000 2.221 203 K HA 0.591 4.910 4.320 -0.000 0.000 0.243 203 K C -2.357 174.204 176.600 -0.065 0.000 0.968 203 K CA -2.133 54.026 56.287 -0.214 0.000 0.846 203 K CB 1.245 33.414 32.500 -0.552 0.000 1.141 203 K HN -0.006 nan 8.250 nan 0.000 0.434 204 P HA 0.146 nan 4.420 nan 0.000 0.272 204 P C -0.141 177.200 177.300 0.068 0.000 1.230 204 P CA -0.342 62.773 63.100 0.026 0.000 0.788 204 P CB 0.409 32.130 31.700 0.034 0.000 0.949 205 L N 1.165 122.417 121.223 0.049 0.000 2.514 205 L HA 0.140 4.480 4.340 -0.000 0.000 0.280 205 L C 1.746 178.669 176.870 0.089 0.000 1.223 205 L CA 1.310 56.183 54.840 0.054 0.000 0.864 205 L CB -0.747 41.327 42.059 0.024 0.000 1.118 205 L HN 0.851 nan 8.230 nan 0.000 0.494 206 G N 1.536 110.399 108.800 0.105 0.000 2.213 206 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.226 206 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.226 206 G C 0.484 175.487 174.900 0.172 0.000 0.992 206 G CA 0.397 45.575 45.100 0.130 0.000 0.632 206 G HN 0.704 nan 8.290 nan 0.000 0.511 207 Y N 1.736 122.082 120.300 0.077 0.000 2.097 207 Y HA 0.092 4.642 4.550 -0.000 0.000 0.282 207 Y C 2.588 178.583 175.900 0.158 0.000 1.152 207 Y CA 2.956 61.111 58.100 0.093 0.000 1.136 207 Y CB -0.698 37.801 38.460 0.064 0.000 0.975 207 Y HN 0.243 nan 8.280 nan 0.000 0.498 208 G N -1.003 107.839 108.800 0.069 0.000 2.421 208 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 208 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 208 G C 1.650 176.767 174.900 0.362 0.000 1.171 208 G CA 1.536 46.713 45.100 0.128 0.000 0.775 208 G HN 0.446 nan 8.290 nan 0.000 0.543 209 T N 1.803 116.581 114.554 0.372 0.000 2.635 209 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 209 T C 2.810 177.651 174.700 0.236 0.000 1.040 209 T CA 1.847 64.238 62.100 0.485 0.000 1.156 209 T CB -0.496 68.626 68.868 0.423 0.000 0.863 209 T HN 0.388 nan 8.240 nan 0.000 0.430 210 A N 1.526 124.422 122.820 0.126 0.000 1.933 210 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 210 A C 2.338 179.925 177.584 0.005 0.000 1.175 210 A CA 1.331 53.398 52.037 0.049 0.000 0.628 210 A CB -0.369 18.652 19.000 0.034 0.000 0.814 210 A HN 0.333 nan 8.150 nan 0.000 0.444 211 E N -0.657 119.511 120.200 -0.054 0.000 2.047 211 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 211 E C 1.732 178.302 176.600 -0.049 0.000 0.987 211 E CA 0.978 57.306 56.400 -0.122 0.000 0.799 211 E CB -0.507 29.009 29.700 -0.307 0.000 0.752 211 E HN 0.672 nan 8.360 nan 0.000 0.449 212 F N 1.218 121.147 119.950 -0.035 0.000 2.146 212 F HA -0.076 4.450 4.527 -0.000 0.000 0.298 212 F C 2.397 178.133 175.800 -0.106 0.000 1.096 212 F CA 1.055 59.031 58.000 -0.040 0.000 1.275 212 F CB -0.598 38.398 39.000 -0.008 0.000 1.008 212 F HN -0.015 nan 8.300 nan 0.000 0.480 213 A N -0.269 122.596 122.820 0.075 0.000 2.125 213 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 213 A C 2.096 179.663 177.584 -0.028 0.000 1.156 213 A CA 1.179 53.205 52.037 -0.019 0.000 0.671 213 A CB -0.698 18.286 19.000 -0.026 0.000 0.794 213 A HN 0.352 nan 8.150 nan 0.000 0.459 214 K N -0.534 119.848 120.400 -0.031 0.000 2.280 214 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 214 K C 1.641 178.206 176.600 -0.059 0.000 1.047 214 K CA 0.958 57.218 56.287 -0.045 0.000 0.942 214 K CB -0.079 32.387 32.500 -0.056 0.000 0.739 214 K HN 0.389 nan 8.250 nan 0.000 0.457 215 R N 0.495 120.953 120.500 -0.070 0.000 2.317 215 R HA 0.179 4.519 4.340 -0.000 0.000 0.208 215 R C 0.131 176.379 176.300 -0.087 0.000 0.914 215 R CA 0.018 56.063 56.100 -0.092 0.000 1.060 215 R CB 0.228 30.463 30.300 -0.109 0.000 1.015 215 R HN 0.120 nan 8.270 nan 0.000 0.498 216 I N 1.523 122.056 120.570 -0.061 0.000 2.347 216 I HA -0.028 4.142 4.170 -0.000 0.000 0.294 216 I C 1.297 177.400 176.117 -0.024 0.000 1.090 216 I CA 0.058 61.330 61.300 -0.046 0.000 1.314 216 I CB 1.453 39.425 38.000 -0.048 0.000 1.423 216 I HN 0.021 nan 8.210 nan 0.000 0.503 217 T N 5.835 120.387 114.554 -0.003 0.000 2.699 217 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 217 T C 1.701 176.421 174.700 0.034 0.000 1.036 217 T CA 1.466 63.590 62.100 0.039 0.000 1.147 217 T CB -0.087 68.868 68.868 0.144 0.000 0.862 217 T HN 0.510 nan 8.240 nan 0.000 0.446 218 L N 0.419 121.658 121.223 0.027 0.000 2.551 218 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 218 L C 2.007 178.878 176.870 0.002 0.000 1.153 218 L CA 0.503 55.351 54.840 0.014 0.000 0.851 218 L CB -0.835 41.229 42.059 0.008 0.000 0.959 218 L HN 0.516 nan 8.230 nan 0.000 0.451 219 G N 1.594 110.391 108.800 -0.004 0.000 2.179 219 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 219 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 219 G C 0.273 175.165 174.900 -0.013 0.000 1.010 219 G CA 0.718 45.813 45.100 -0.009 0.000 0.736 219 G HN 0.599 nan 8.290 nan 0.000 0.513 220 R N -1.381 119.108 120.500 -0.019 0.000 2.707 220 R HA 0.783 5.123 4.340 -0.000 0.000 0.272 220 R C -0.087 176.189 176.300 -0.039 0.000 1.011 220 R CA -1.326 54.761 56.100 -0.022 0.000 0.893 220 R CB 1.134 31.425 30.300 -0.015 0.000 1.233 220 R HN 0.099 nan 8.270 nan 0.000 0.464 221 L N 0.955 122.151 121.223 -0.045 0.000 2.472 221 L HA 0.268 4.608 4.340 -0.000 0.000 0.260 221 L C 0.579 177.412 176.870 -0.060 0.000 1.209 221 L CA -0.448 54.347 54.840 -0.075 0.000 0.817 221 L CB 1.263 43.279 42.059 -0.071 0.000 1.106 221 L HN 0.709 nan 8.230 nan 0.000 0.479 222 S N 0.193 115.846 115.700 -0.078 0.000 2.554 222 S HA 0.242 4.712 4.470 -0.000 0.000 0.278 222 S C -0.402 174.180 174.600 -0.031 0.000 1.242 222 S CA -0.823 57.347 58.200 -0.050 0.000 1.051 222 S CB 0.713 63.881 63.200 -0.053 0.000 0.986 222 S HN 0.418 nan 8.310 nan 0.000 0.502 223 E N 3.442 123.632 120.200 -0.017 0.000 2.248 223 E HA 0.299 4.648 4.350 -0.000 0.000 0.272 223 E C -1.830 174.767 176.600 -0.005 0.000 1.008 223 E CA -2.330 54.066 56.400 -0.007 0.000 0.856 223 E CB 0.913 30.609 29.700 -0.006 0.000 1.120 223 E HN 0.330 nan 8.360 nan 0.000 0.397 224 P HA -0.147 nan 4.420 nan 0.000 0.218 224 P C 0.619 177.910 177.300 -0.015 0.000 1.148 224 P CA 1.251 64.352 63.100 0.002 0.000 0.822 224 P CB 0.422 32.127 31.700 0.009 0.000 0.784 225 E N -0.699 119.492 120.200 -0.014 0.000 2.204 225 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 225 E C 1.646 178.231 176.600 -0.026 0.000 0.990 225 E CA 1.017 57.404 56.400 -0.020 0.000 0.821 225 E CB -0.881 28.811 29.700 -0.012 0.000 0.750 225 E HN 0.320 nan 8.360 nan 0.000 0.477 226 D N -0.331 120.057 120.400 -0.020 0.000 2.117 226 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 226 D C 1.922 178.205 176.300 -0.028 0.000 0.987 226 D CA 0.924 54.911 54.000 -0.020 0.000 0.829 226 D CB -0.084 40.707 40.800 -0.015 0.000 0.961 226 D HN 0.082 nan 8.370 nan 0.000 0.460 227 V N 1.586 121.480 119.914 -0.034 0.000 2.358 227 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 227 V C 2.587 178.592 176.094 -0.147 0.000 1.047 227 V CA 1.595 63.857 62.300 -0.063 0.000 1.035 227 V CB -0.781 31.022 31.823 -0.032 0.000 0.658 227 V HN 0.152 nan 8.190 nan 0.000 0.452 228 A N 0.185 122.930 122.820 -0.125 0.000 1.978 228 A HA -0.125 4.194 4.320 -0.000 0.000 0.220 228 A C 2.405 179.931 177.584 -0.096 0.000 1.170 228 A CA 2.025 53.980 52.037 -0.138 0.000 0.636 228 A CB -0.681 18.267 19.000 -0.087 0.000 0.810 228 A HN 0.572 nan 8.150 nan 0.000 0.448 229 A N -1.290 121.496 122.820 -0.057 0.000 1.933 229 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 229 A C 2.370 179.951 177.584 -0.005 0.000 1.175 229 A CA 1.628 53.651 52.037 -0.023 0.000 0.628 229 A CB -1.275 17.715 19.000 -0.017 0.000 0.814 229 A HN 0.771 nan 8.150 nan 0.000 0.444 230 C N -1.112 118.174 119.300 -0.023 0.000 2.466 230 C HA 0.011 4.471 4.460 -0.000 0.000 0.278 230 C C 2.647 177.653 174.990 0.026 0.000 1.288 230 C CA 1.181 60.212 59.018 0.022 0.000 1.722 230 C CB -1.251 26.501 27.740 0.019 0.000 2.017 230 C HN 0.396 nan 8.230 nan 0.000 0.488 231 V N 0.699 120.540 119.914 -0.122 0.000 2.490 231 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 231 V C 2.787 178.829 176.094 -0.086 0.000 1.061 231 V CA 2.280 64.472 62.300 -0.180 0.000 1.064 231 V CB -0.983 30.599 31.823 -0.401 0.000 0.670 231 V HN 0.723 nan 8.190 nan 0.000 0.461 232 S N -0.744 114.931 115.700 -0.041 0.000 2.370 232 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 232 S C 2.017 176.654 174.600 0.062 0.000 1.033 232 S CA 2.073 60.279 58.200 0.010 0.000 1.011 232 S CB -0.436 62.786 63.200 0.037 0.000 0.852 232 S HN 0.714 nan 8.310 nan 0.000 0.457 233 Y N 1.826 122.117 120.300 -0.015 0.000 2.200 233 Y HA 0.051 4.601 4.550 -0.000 0.000 0.290 233 Y C 1.834 177.740 175.900 0.011 0.000 1.137 233 Y CA 1.573 59.676 58.100 0.004 0.000 1.163 233 Y CB -0.454 38.007 38.460 0.000 0.000 0.988 233 Y HN 0.262 nan 8.280 nan 0.000 0.518 234 L N -0.271 120.879 121.223 -0.122 0.000 2.275 234 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 234 L C 2.445 179.218 176.870 -0.161 0.000 1.119 234 L CA 0.971 55.703 54.840 -0.180 0.000 0.790 234 L CB -0.658 41.399 42.059 -0.004 0.000 0.919 234 L HN 0.360 nan 8.230 nan 0.000 0.443 235 A N -0.749 121.998 122.820 -0.122 0.000 2.195 235 A HA 0.076 4.396 4.320 -0.000 0.000 0.210 235 A C 1.351 178.969 177.584 0.056 0.000 1.165 235 A CA 0.374 52.357 52.037 -0.089 0.000 0.806 235 A CB -0.073 18.782 19.000 -0.242 0.000 0.847 235 A HN 0.392 nan 8.150 nan 0.000 0.482 236 S N -0.699 114.990 115.700 -0.017 0.000 2.652 236 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 236 S C -1.991 172.559 174.600 -0.084 0.000 1.243 236 S CA -1.031 57.170 58.200 0.002 0.000 0.999 236 S CB 0.986 64.189 63.200 0.005 0.000 0.973 236 S HN -0.004 nan 8.310 nan 0.000 0.544 237 P HA -0.001 nan 4.420 nan 0.000 0.222 237 P C 0.383 177.642 177.300 -0.068 0.000 1.147 237 P CA 0.845 63.906 63.100 -0.064 0.000 0.790 237 P CB -0.065 31.605 31.700 -0.051 0.000 0.780 238 D N -1.094 119.265 120.400 -0.069 0.000 2.351 238 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 238 D C 1.385 177.620 176.300 -0.108 0.000 0.968 238 D CA 1.182 55.181 54.000 -0.002 0.000 0.899 238 D CB -0.307 40.592 40.800 0.165 0.000 0.907 238 D HN 0.286 nan 8.370 nan 0.000 0.514 239 S N -0.729 114.742 115.700 -0.382 0.000 2.568 239 S HA 0.060 4.530 4.470 -0.000 0.000 0.232 239 S C 1.098 175.620 174.600 -0.130 0.000 0.975 239 S CA -0.484 57.462 58.200 -0.423 0.000 0.949 239 S CB 0.563 63.293 63.200 -0.782 0.000 0.829 239 S HN -0.172 nan 8.310 nan 0.000 0.479 240 D N 1.569 121.935 120.400 -0.058 0.000 2.158 240 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 240 D C 0.783 177.136 176.300 0.089 0.000 0.995 240 D CA 1.259 55.262 54.000 0.004 0.000 0.846 240 D CB -0.279 40.533 40.800 0.019 0.000 0.941 240 D HN 0.594 nan 8.370 nan 0.000 0.456 241 Y N -0.033 120.255 120.300 -0.021 0.000 2.495 241 Y HA 0.297 4.847 4.550 -0.000 0.000 0.293 241 Y C 0.201 176.110 175.900 0.014 0.000 1.186 241 Y CA -0.249 57.851 58.100 0.000 0.000 1.266 241 Y CB -0.017 38.450 38.460 0.012 0.000 1.101 241 Y HN -0.166 nan 8.280 nan 0.000 0.517 242 M N 0.832 120.427 119.600 -0.008 0.000 2.227 242 M HA 0.427 4.907 4.480 -0.000 0.000 0.335 242 M C -1.214 175.051 176.300 -0.058 0.000 1.053 242 M CA -0.101 55.183 55.300 -0.027 0.000 0.973 242 M CB 1.386 34.026 32.600 0.068 0.000 1.623 242 M HN 0.054 nan 8.290 nan 0.000 0.434 243 T N 2.421 116.930 114.554 -0.076 0.000 2.932 243 T HA 0.608 4.958 4.350 -0.000 0.000 0.318 243 T C 0.268 174.944 174.700 -0.041 0.000 1.265 243 T CA 0.634 62.701 62.100 -0.056 0.000 1.036 243 T CB 1.437 70.259 68.868 -0.076 0.000 1.209 243 T HN 1.104 nan 8.240 nan 0.000 0.484 244 G N 2.684 111.471 108.800 -0.023 0.000 2.148 244 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.254 244 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.254 244 G C -0.117 174.777 174.900 -0.009 0.000 0.981 244 G CA 0.215 45.303 45.100 -0.020 0.000 0.670 244 G HN 0.720 nan 8.290 nan 0.000 0.528 245 Q N 0.076 119.881 119.800 0.008 0.000 2.235 245 Q HA 0.683 5.023 4.340 -0.000 0.000 0.256 245 Q C -0.350 175.678 176.000 0.046 0.000 0.951 245 Q CA -0.367 55.455 55.803 0.033 0.000 0.890 245 Q CB 1.856 30.623 28.738 0.049 0.000 1.279 245 Q HN 0.181 nan 8.270 nan 0.000 0.444 246 S N 2.089 117.834 115.700 0.076 0.000 2.532 246 S HA 0.393 4.863 4.470 -0.000 0.000 0.256 246 S C 0.107 174.799 174.600 0.154 0.000 1.298 246 S CA -0.579 57.680 58.200 0.097 0.000 1.166 246 S CB 0.197 63.424 63.200 0.045 0.000 1.022 246 S HN 0.349 nan 8.310 nan 0.000 0.480 247 L N 2.995 124.289 121.223 0.118 0.000 2.453 247 L HA 0.270 4.609 4.340 -0.000 0.000 0.272 247 L C -0.141 176.771 176.870 0.070 0.000 1.182 247 L CA -0.206 54.685 54.840 0.086 0.000 0.858 247 L CB 0.176 42.299 42.059 0.107 0.000 1.120 247 L HN 0.422 nan 8.230 nan 0.000 0.474 248 L N 5.059 126.282 121.223 0.001 0.000 2.268 248 L HA 0.234 4.574 4.340 -0.000 0.000 0.289 248 L C 0.051 176.934 176.870 0.022 0.000 1.064 248 L CA -0.021 54.814 54.840 -0.009 0.000 0.824 248 L CB 1.021 43.035 42.059 -0.076 0.000 1.202 248 L HN 0.495 nan 8.230 nan 0.000 0.433 249 I N 3.302 123.901 120.570 0.049 0.000 2.886 249 I HA 0.192 4.362 4.170 -0.000 0.000 0.311 249 I C 0.298 176.436 176.117 0.035 0.000 1.287 249 I CA -0.076 61.248 61.300 0.039 0.000 0.995 249 I CB 0.048 38.080 38.000 0.053 0.000 1.962 249 I HN 0.524 nan 8.210 nan 0.000 0.586 250 D N 1.585 122.000 120.400 0.026 0.000 2.479 250 D HA 0.275 4.915 4.640 -0.000 0.000 0.218 250 D C 1.306 177.608 176.300 0.003 0.000 1.177 250 D CA 0.272 54.278 54.000 0.011 0.000 0.830 250 D CB 0.084 40.891 40.800 0.011 0.000 1.014 250 D HN 0.452 nan 8.370 nan 0.000 0.503 251 G N 0.235 109.044 108.800 0.016 0.000 2.148 251 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.254 251 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.254 251 G C 1.036 175.971 174.900 0.058 0.000 0.981 251 G CA 0.297 45.408 45.100 0.019 0.000 0.670 251 G HN 1.417 nan 8.290 nan 0.000 0.528 252 G N -1.457 107.405 108.800 0.104 0.000 2.325 252 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.248 252 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.248 252 G C 0.838 175.742 174.900 0.006 0.000 1.108 252 G CA 0.991 46.235 45.100 0.240 0.000 0.881 252 G HN 0.808 nan 8.290 nan 0.000 0.494 253 M N -1.244 118.325 119.600 -0.053 0.000 2.299 253 M HA 0.196 4.676 4.480 -0.000 0.000 0.264 253 M C 0.993 177.152 176.300 -0.236 0.000 1.095 253 M CA 1.266 56.484 55.300 -0.138 0.000 1.165 253 M CB 0.414 32.976 32.600 -0.063 0.000 1.349 253 M HN 0.130 nan 8.290 nan 0.000 0.446 254 V N 0.325 120.152 119.914 -0.145 0.000 2.628 254 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 254 V C -1.004 175.109 176.094 0.030 0.000 1.045 254 V CA -0.716 61.500 62.300 -0.140 0.000 0.905 254 V CB 2.056 33.830 31.823 -0.081 0.000 0.997 254 V HN 0.121 nan 8.190 nan 0.000 0.436 255 F N 3.364 123.264 119.950 -0.083 0.000 2.444 255 F HA 0.559 5.086 4.527 0.000 0.000 0.342 255 F C 0.418 176.159 175.800 -0.098 0.000 1.121 255 F CA -0.710 57.239 58.000 -0.085 0.000 0.997 255 F CB 1.916 40.884 39.000 -0.053 0.000 1.130 255 F HN 0.492 nan 8.300 nan 0.000 0.454 256 N N 0.000 118.738 118.700 0.064 0.000 1.763 256 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 256 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 256 N CB 0.000 38.434 38.487 -0.089 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667