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 3ip3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLKICVIGSS GHFRYALEGL DEECSITGIA PGVPEEDLSK LEKAISEXNI DATA SEQUENCE KPKKYNNWWE XLEKEKPDIL VINTVFSLNG KILLEALERK IHAFVEKPIA DATA SEQUENCE TTFEDLEKIR SVYQKVRNEV FFTAXFGIRY RPHFLTAKKL VSEGAVGEIR DATA SEQUENCE LVNTQKSYKL GQRPDFYKKR ETYGGTIPWV GIHAIDWIHW ITGKKFLSVY DATA SEQUENCE ATHSRLHNSG HGELETTALC HFTLENEVFA SLSIDYLRPQ GAPTHDDDRX DATA SEQUENCE RIVGTRGIVE VINERVFLTD EKGHREVPLV EKGQIFEDFL REIRGQGKCX DATA SEQUENCE VTPEDSILTT EIALKARLSA DTGQIVLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.055 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.227 63.200 0.045 0.000 0.593 2 L N 0.669 121.935 121.223 0.072 0.000 2.408 2 L HA 0.605 4.943 4.340 -0.003 0.000 0.268 2 L C -0.913 176.025 176.870 0.113 0.000 0.986 2 L CA -0.690 54.208 54.840 0.097 0.000 0.820 2 L CB 2.242 44.367 42.059 0.109 0.000 1.303 2 L HN 0.604 nan 8.230 nan 0.000 0.411 3 K N 3.954 124.425 120.400 0.117 0.000 2.213 3 K HA 0.651 4.969 4.320 -0.003 0.000 0.270 3 K C -1.066 175.620 176.600 0.144 0.000 1.002 3 K CA -0.437 55.919 56.287 0.114 0.000 0.868 3 K CB 2.062 34.615 32.500 0.090 0.000 1.093 3 K HN 0.398 nan 8.250 nan 0.000 0.454 4 I N 2.784 123.440 120.570 0.144 0.000 2.406 4 I HA 0.251 4.419 4.170 -0.003 0.000 0.290 4 I C -0.530 175.656 176.117 0.114 0.000 0.999 4 I CA -0.737 60.661 61.300 0.163 0.000 1.124 4 I CB 1.615 39.727 38.000 0.187 0.000 1.289 4 I HN 0.581 nan 8.210 nan 0.000 0.441 5 C N 5.562 124.926 119.300 0.107 0.000 2.391 5 C HA 0.703 5.161 4.460 -0.003 0.000 0.339 5 C C 0.120 175.150 174.990 0.067 0.000 1.205 5 C CA -0.596 58.467 59.018 0.075 0.000 1.937 5 C CB 1.647 29.420 27.740 0.055 0.000 2.341 5 C HN 0.450 nan 8.230 nan 0.000 0.516 6 V N 3.929 123.869 119.914 0.043 0.000 2.495 6 V HA 0.525 4.643 4.120 -0.003 0.000 0.298 6 V C -0.310 175.792 176.094 0.014 0.000 1.031 6 V CA -0.262 62.050 62.300 0.020 0.000 0.871 6 V CB 1.540 33.354 31.823 -0.015 0.000 0.988 6 V HN 0.683 nan 8.190 nan 0.000 0.432 7 I N 4.019 124.587 120.570 -0.004 0.000 2.389 7 I HA 0.776 4.944 4.170 -0.003 0.000 0.288 7 I C 0.625 176.720 176.117 -0.036 0.000 0.999 7 I CA -0.154 61.133 61.300 -0.020 0.000 1.129 7 I CB 1.497 39.439 38.000 -0.097 0.000 1.288 7 I HN 0.909 nan 8.210 nan 0.000 0.444 8 G N 3.851 112.636 108.800 -0.025 0.000 2.707 8 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.686 8 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.686 8 G C -0.110 174.780 174.900 -0.018 0.000 1.315 8 G CA -0.050 45.038 45.100 -0.019 0.000 0.832 8 G HN 0.643 nan 8.290 nan 0.000 0.573 9 S N -1.189 114.528 115.700 0.028 0.000 2.993 9 S HA 0.419 4.887 4.470 -0.003 0.000 0.257 9 S C 1.296 176.048 174.600 0.253 0.000 0.997 9 S CA 1.016 59.245 58.200 0.047 0.000 1.191 9 S CB -0.024 63.135 63.200 -0.068 0.000 1.143 9 S HN 1.281 nan 8.310 nan 0.000 0.655 10 S N 1.022 116.868 115.700 0.243 0.000 2.582 10 S HA 0.515 4.983 4.470 -0.003 0.000 0.234 10 S C 0.655 175.516 174.600 0.435 0.000 0.961 10 S CA 0.002 58.397 58.200 0.325 0.000 0.953 10 S CB 0.866 64.244 63.200 0.297 0.000 0.800 10 S HN 0.649 nan 8.310 nan 0.000 0.471 11 G N 0.204 109.224 108.800 0.366 0.000 3.058 11 G HA2 0.446 4.404 3.960 -0.003 0.000 0.282 11 G HA3 0.446 4.404 3.960 -0.003 0.000 0.282 11 G C -1.341 173.567 174.900 0.013 0.000 1.248 11 G CA -0.749 44.554 45.100 0.338 0.000 0.822 11 G HN 0.337 nan 8.290 nan 0.000 0.579 12 H N 1.044 120.146 119.070 0.053 0.000 2.672 12 H HA 0.202 4.756 4.556 -0.003 0.000 0.262 12 H C 1.438 176.637 175.328 -0.216 0.000 1.577 12 H CA -0.436 55.486 56.048 -0.209 0.000 1.183 12 H CB -0.684 28.964 29.762 -0.189 0.000 1.546 12 H HN 0.417 nan 8.280 nan 0.000 0.502 13 F N -0.490 119.472 119.950 0.021 0.000 2.236 13 F HA -0.193 4.332 4.527 -0.003 0.000 0.302 13 F C 1.851 177.648 175.800 -0.005 0.000 1.073 13 F CA 0.896 58.899 58.000 0.005 0.000 1.336 13 F CB -0.299 38.690 39.000 -0.018 0.000 1.040 13 F HN 0.082 nan 8.300 nan 0.000 0.507 14 R N -0.658 119.584 120.500 -0.431 0.000 2.152 14 R HA -0.154 4.184 4.340 -0.003 0.000 0.232 14 R C 1.939 178.207 176.300 -0.053 0.000 1.117 14 R CA 1.349 57.318 56.100 -0.218 0.000 0.981 14 R CB -0.732 29.335 30.300 -0.389 0.000 0.870 14 R HN 0.328 nan 8.270 nan 0.000 0.451 15 Y N 0.849 121.171 120.300 0.036 0.000 2.081 15 Y HA -0.277 4.271 4.550 -0.003 0.000 0.280 15 Y C 2.576 178.509 175.900 0.055 0.000 1.163 15 Y CA 1.179 59.353 58.100 0.122 0.000 1.135 15 Y CB -0.895 37.724 38.460 0.266 0.000 0.970 15 Y HN 0.095 nan 8.280 nan 0.000 0.498 16 A N 0.254 123.135 122.820 0.102 0.000 1.845 16 A HA -0.172 4.147 4.320 -0.003 0.000 0.215 16 A C 2.355 179.733 177.584 -0.343 0.000 1.195 16 A CA 1.877 53.531 52.037 -0.638 0.000 0.616 16 A CB -1.252 17.337 19.000 -0.684 0.000 0.832 16 A HN 0.446 nan 8.150 nan 0.000 0.443 17 L N -0.777 120.398 121.223 -0.081 0.000 2.051 17 L HA -0.254 4.084 4.340 -0.003 0.000 0.214 17 L C 2.351 179.252 176.870 0.052 0.000 1.076 17 L CA 1.954 56.803 54.840 0.015 0.000 0.758 17 L CB -0.767 41.348 42.059 0.093 0.000 0.890 17 L HN 0.480 nan 8.230 nan 0.000 0.433 18 E N -0.361 119.882 120.200 0.071 0.000 2.481 18 E HA -0.040 4.308 4.350 -0.003 0.000 0.195 18 E C 1.857 178.533 176.600 0.127 0.000 1.047 18 E CA 0.457 56.914 56.400 0.095 0.000 0.867 18 E CB 0.089 29.847 29.700 0.097 0.000 0.858 18 E HN 0.512 nan 8.360 nan 0.000 0.513 19 G N 0.249 109.156 108.800 0.178 0.000 3.126 19 G HA2 0.144 4.102 3.960 -0.003 0.000 0.224 19 G HA3 0.144 4.102 3.960 -0.003 0.000 0.224 19 G C 0.491 175.568 174.900 0.295 0.000 1.142 19 G CA -0.346 44.912 45.100 0.262 0.000 0.759 19 G HN -0.004 nan 8.290 nan 0.000 0.550 20 L N 1.295 122.660 121.223 0.237 0.000 2.482 20 L HA 0.354 4.693 4.340 -0.003 0.000 0.273 20 L C 0.342 177.290 176.870 0.129 0.000 1.228 20 L CA -0.107 54.855 54.840 0.203 0.000 0.827 20 L CB 0.734 42.878 42.059 0.141 0.000 1.099 20 L HN 0.368 nan 8.230 nan 0.000 0.494 21 D N -1.350 119.115 120.400 0.108 0.000 2.781 21 D HA 0.238 4.876 4.640 -0.003 0.000 0.295 21 D C 0.095 176.433 176.300 0.064 0.000 1.143 21 D CA -0.669 53.373 54.000 0.070 0.000 1.076 21 D CB 0.713 41.542 40.800 0.049 0.000 1.444 21 D HN 0.347 nan 8.370 nan 0.000 0.567 22 E N -0.720 119.509 120.200 0.047 0.000 2.204 22 E HA -0.051 4.298 4.350 -0.003 0.000 0.194 22 E C 0.839 177.466 176.600 0.045 0.000 0.989 22 E CA 0.832 57.258 56.400 0.043 0.000 0.824 22 E CB -0.009 29.711 29.700 0.033 0.000 0.756 22 E HN 0.367 nan 8.360 nan 0.000 0.477 23 E N -0.166 120.060 120.200 0.043 0.000 2.416 23 E HA 0.036 4.384 4.350 -0.003 0.000 0.189 23 E C -0.353 176.284 176.600 0.061 0.000 1.091 23 E CA 0.104 56.529 56.400 0.043 0.000 0.889 23 E CB -0.306 29.410 29.700 0.027 0.000 1.015 23 E HN 0.180 nan 8.360 nan 0.000 0.479 24 C N 0.358 119.706 119.300 0.080 0.000 2.529 24 C HA 0.688 5.147 4.460 -0.003 0.000 0.329 24 C C 0.039 175.088 174.990 0.098 0.000 1.194 24 C CA -0.790 58.294 59.018 0.111 0.000 1.779 24 C CB 1.518 29.354 27.740 0.160 0.000 2.322 24 C HN 0.250 nan 8.230 nan 0.000 0.500 25 S N 0.737 116.501 115.700 0.105 0.000 2.603 25 S HA 0.573 5.041 4.470 -0.003 0.000 0.274 25 S C -1.196 173.458 174.600 0.091 0.000 1.168 25 S CA -0.495 57.757 58.200 0.087 0.000 0.963 25 S CB 0.422 63.664 63.200 0.070 0.000 1.078 25 S HN 0.573 nan 8.310 nan 0.000 0.477 26 I N 3.307 123.923 120.570 0.076 0.000 2.379 26 I HA 0.209 4.377 4.170 -0.003 0.000 0.290 26 I C 1.655 177.811 176.117 0.066 0.000 1.063 26 I CA -0.208 61.133 61.300 0.068 0.000 1.351 26 I CB 1.105 39.132 38.000 0.045 0.000 1.410 26 I HN 1.022 nan 8.210 nan 0.000 0.505 27 T N 1.327 115.927 114.554 0.077 0.000 3.042 27 T HA 0.233 4.581 4.350 -0.003 0.000 0.245 27 T C 0.765 175.534 174.700 0.114 0.000 1.029 27 T CA 0.109 62.260 62.100 0.085 0.000 1.120 27 T CB 0.383 69.303 68.868 0.087 0.000 0.917 27 T HN 0.585 nan 8.240 nan 0.000 0.467 28 G N 1.571 110.440 108.800 0.116 0.000 2.524 28 G HA2 0.706 4.664 3.960 -0.003 0.000 0.310 28 G HA3 0.706 4.664 3.960 -0.003 0.000 0.310 28 G C -1.161 173.808 174.900 0.115 0.000 1.279 28 G CA -1.201 43.999 45.100 0.168 0.000 0.974 28 G HN 0.793 nan 8.290 nan 0.000 0.484 29 I N -1.101 119.557 120.570 0.146 0.000 2.865 29 I HA 0.954 5.122 4.170 -0.003 0.000 0.302 29 I C -0.614 175.581 176.117 0.130 0.000 1.140 29 I CA -1.397 59.952 61.300 0.082 0.000 1.021 29 I CB 2.549 40.553 38.000 0.008 0.000 1.233 29 I HN 0.871 nan 8.210 nan 0.000 0.427 30 A N 4.669 127.542 122.820 0.088 0.000 2.566 30 A HA 0.846 5.164 4.320 -0.003 0.000 0.297 30 A C -3.090 174.540 177.584 0.076 0.000 1.059 30 A CA -1.302 50.798 52.037 0.105 0.000 0.691 30 A CB 1.575 20.666 19.000 0.151 0.000 1.282 30 A HN 0.577 nan 8.150 nan 0.000 0.401 31 P HA 0.200 nan 4.420 nan 0.000 0.272 31 P C 0.880 178.260 177.300 0.133 0.000 1.223 31 P CA 0.488 63.623 63.100 0.057 0.000 0.784 31 P CB 0.986 32.708 31.700 0.036 0.000 0.923 32 G N 1.168 110.014 108.800 0.076 0.000 2.430 32 G HA2 0.128 4.087 3.960 -0.003 0.000 0.216 32 G HA3 0.128 4.087 3.960 -0.003 0.000 0.216 32 G C 0.303 175.319 174.900 0.193 0.000 1.146 32 G CA 0.501 45.655 45.100 0.090 0.000 0.793 32 G HN 0.564 nan 8.290 nan 0.000 0.537 33 V N -4.111 115.864 119.914 0.101 0.000 2.876 33 V HA 0.529 4.647 4.120 -0.003 0.000 0.312 33 V C -1.741 174.394 176.094 0.068 0.000 1.085 33 V CA -2.165 60.197 62.300 0.104 0.000 0.945 33 V CB 1.718 33.564 31.823 0.038 0.000 1.017 33 V HN -0.094 nan 8.190 nan 0.000 0.428 34 P HA -0.287 nan 4.420 nan 0.000 0.222 34 P C 1.147 178.457 177.300 0.017 0.000 1.147 34 P CA 2.515 65.635 63.100 0.033 0.000 0.958 34 P CB 0.076 31.797 31.700 0.036 0.000 0.788 35 E N 0.031 120.241 120.200 0.017 0.000 2.479 35 E HA -0.040 4.309 4.350 -0.003 0.000 0.193 35 E C 0.534 177.141 176.600 0.012 0.000 1.049 35 E CA 0.003 56.409 56.400 0.010 0.000 0.870 35 E CB -0.729 28.977 29.700 0.011 0.000 0.944 35 E HN 0.387 nan 8.360 nan 0.000 0.492 36 E N 2.000 122.208 120.200 0.013 0.000 2.558 36 E HA -0.096 4.252 4.350 -0.003 0.000 0.255 36 E C -0.484 176.123 176.600 0.012 0.000 0.968 36 E CA -0.124 56.285 56.400 0.014 0.000 0.939 36 E CB 0.360 30.058 29.700 -0.003 0.000 0.921 36 E HN -0.009 nan 8.360 nan 0.000 0.477 37 D N 4.811 125.224 120.400 0.023 0.000 2.371 37 D HA -0.001 4.637 4.640 -0.003 0.000 0.256 37 D C 0.327 176.627 176.300 0.001 0.000 1.193 37 D CA 0.081 54.087 54.000 0.009 0.000 0.881 37 D CB 0.651 41.459 40.800 0.012 0.000 1.143 37 D HN 0.478 nan 8.370 nan 0.000 0.473 38 L N 2.927 124.136 121.223 -0.024 0.000 2.769 38 L HA 0.083 4.421 4.340 -0.003 0.000 0.240 38 L C 1.872 178.696 176.870 -0.076 0.000 1.163 38 L CA -0.256 54.548 54.840 -0.059 0.000 0.962 38 L CB -0.047 41.971 42.059 -0.069 0.000 1.258 38 L HN 0.266 nan 8.230 nan 0.000 0.513 39 S N 0.589 116.265 115.700 -0.040 0.000 2.353 39 S HA -0.194 4.274 4.470 -0.003 0.000 0.222 39 S C 1.913 176.494 174.600 -0.032 0.000 1.035 39 S CA 1.356 59.536 58.200 -0.033 0.000 1.025 39 S CB -0.081 63.111 63.200 -0.014 0.000 0.902 39 S HN 0.414 nan 8.310 nan 0.000 0.440 40 K N 0.639 121.043 120.400 0.006 0.000 2.015 40 K HA -0.160 4.158 4.320 -0.003 0.000 0.216 40 K C 2.204 178.795 176.600 -0.015 0.000 1.052 40 K CA 1.533 57.881 56.287 0.102 0.000 0.937 40 K CB -0.611 32.057 32.500 0.280 0.000 0.719 40 K HN 0.211 nan 8.250 nan 0.000 0.446 41 L N 1.982 122.943 121.223 -0.436 0.000 2.012 41 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 41 L C 1.920 178.588 176.870 -0.337 0.000 1.073 41 L CA 1.841 56.171 54.840 -0.851 0.000 0.748 41 L CB -0.373 41.167 42.059 -0.865 0.000 0.891 41 L HN 0.175 nan 8.230 nan 0.000 0.431 42 E N -0.644 119.438 120.200 -0.196 0.000 2.077 42 E HA -0.283 4.066 4.350 -0.003 0.000 0.193 42 E C 2.162 178.727 176.600 -0.058 0.000 0.989 42 E CA 1.301 57.637 56.400 -0.106 0.000 0.800 42 E CB -0.102 29.551 29.700 -0.079 0.000 0.746 42 E HN 0.379 nan 8.360 nan 0.000 0.452 43 K N 0.821 121.200 120.400 -0.036 0.000 2.063 43 K HA -0.187 4.132 4.320 -0.003 0.000 0.208 43 K C 1.904 178.515 176.600 0.017 0.000 1.048 43 K CA 1.481 57.768 56.287 -0.000 0.000 0.928 43 K CB -0.167 32.345 32.500 0.020 0.000 0.713 43 K HN 0.116 nan 8.250 nan 0.000 0.442 44 A N 1.074 123.915 122.820 0.035 0.000 1.897 44 A HA -0.061 4.257 4.320 -0.003 0.000 0.215 44 A C 2.141 179.750 177.584 0.041 0.000 1.181 44 A CA 1.497 53.583 52.037 0.081 0.000 0.620 44 A CB -0.806 18.331 19.000 0.227 0.000 0.821 44 A HN 0.499 nan 8.150 nan 0.000 0.443 45 I N -0.955 119.613 120.570 -0.004 0.000 2.179 45 I HA -0.196 3.972 4.170 -0.003 0.000 0.242 45 I C 2.519 178.637 176.117 0.002 0.000 1.088 45 I CA 2.057 63.353 61.300 -0.005 0.000 1.357 45 I CB -1.078 36.902 38.000 -0.034 0.000 1.051 45 I HN 0.363 nan 8.210 nan 0.000 0.409 46 S N 0.887 116.583 115.700 -0.006 0.000 2.359 46 S HA -0.188 4.281 4.470 -0.003 0.000 0.224 46 S C 1.065 175.670 174.600 0.008 0.000 1.035 46 S CA 0.689 58.887 58.200 -0.002 0.000 1.018 46 S CB -0.894 62.301 63.200 -0.008 0.000 0.876 46 S HN 0.647 nan 8.310 nan 0.000 0.448 50 I N 0.456 121.035 120.570 0.015 0.000 2.512 50 I HA 0.315 4.483 4.170 -0.003 0.000 0.287 50 I C -0.380 175.742 176.117 0.009 0.000 1.069 50 I CA -0.590 60.720 61.300 0.017 0.000 1.056 50 I CB 2.222 40.234 38.000 0.021 0.000 1.229 50 I HN -0.097 nan 8.210 nan 0.000 0.429 51 K N 7.581 127.987 120.400 0.011 0.000 2.419 51 K HA 0.489 4.807 4.320 -0.003 0.000 0.244 51 K C -2.521 174.085 176.600 0.010 0.000 1.045 51 K CA -1.337 54.952 56.287 0.003 0.000 1.004 51 K CB 0.799 33.300 32.500 0.000 0.000 1.376 51 K HN 0.232 nan 8.250 nan 0.000 0.460 52 P HA 0.274 nan 4.420 nan 0.000 0.290 52 P C -1.332 175.976 177.300 0.014 0.000 1.283 52 P CA -0.841 62.277 63.100 0.029 0.000 0.869 52 P CB 1.244 32.965 31.700 0.035 0.000 1.100 53 K N 1.694 122.116 120.400 0.036 0.000 2.349 53 K HA 0.124 4.442 4.320 -0.003 0.000 0.288 53 K C 0.168 176.734 176.600 -0.056 0.000 1.058 53 K CA -0.270 55.982 56.287 -0.058 0.000 0.953 53 K CB 0.346 32.805 32.500 -0.068 0.000 0.997 53 K HN 0.330 nan 8.250 nan 0.000 0.477 54 K N 3.950 124.254 120.400 -0.160 0.000 2.201 54 K HA 0.151 4.469 4.320 -0.003 0.000 0.278 54 K C -1.288 175.170 176.600 -0.236 0.000 1.027 54 K CA -0.471 55.765 56.287 -0.086 0.000 0.909 54 K CB 0.542 32.999 32.500 -0.073 0.000 1.062 54 K HN 0.370 nan 8.250 nan 0.000 0.465 55 Y N 2.081 122.344 120.300 -0.062 0.000 2.496 55 Y HA 0.175 4.723 4.550 -0.003 0.000 0.331 55 Y C 1.214 177.040 175.900 -0.124 0.000 1.140 55 Y CA -0.751 57.291 58.100 -0.096 0.000 1.166 55 Y CB 1.369 39.766 38.460 -0.105 0.000 1.249 55 Y HN 0.676 nan 8.280 nan 0.000 0.479 56 N N 1.016 119.701 118.700 -0.025 0.000 2.250 56 N HA -0.103 4.635 4.740 -0.003 0.000 0.181 56 N C -0.510 174.884 175.510 -0.194 0.000 1.017 56 N CA 0.813 53.797 53.050 -0.109 0.000 0.866 56 N CB 0.034 38.439 38.487 -0.136 0.000 0.985 56 N HN 0.884 nan 8.380 nan 0.000 0.429 57 N N -1.124 117.366 118.700 -0.350 0.000 2.455 57 N HA 0.056 4.794 4.740 -0.003 0.000 0.278 57 N C 0.892 176.094 175.510 -0.513 0.000 1.291 57 N CA -0.738 51.934 53.050 -0.630 0.000 0.780 57 N CB 0.559 38.129 38.487 -1.528 0.000 1.520 57 N HN 0.085 nan 8.380 nan 0.000 0.486 58 W N 0.427 121.545 121.300 -0.303 0.000 2.436 58 W HA 0.008 4.666 4.660 -0.003 0.000 0.284 58 W C 1.164 177.636 176.519 -0.079 0.000 1.225 58 W CA 0.308 57.582 57.345 -0.119 0.000 1.271 58 W CB -0.998 28.475 29.460 0.023 0.000 1.114 58 W HN 0.791 nan 8.180 nan 0.000 0.559 59 W N 2.174 123.038 121.300 -0.725 0.000 2.402 59 W HA 0.176 4.834 4.660 -0.003 0.000 0.286 59 W C 0.767 177.119 176.519 -0.277 0.000 1.221 59 W CA 0.785 57.775 57.345 -0.592 0.000 1.257 59 W CB -1.168 27.713 29.460 -0.965 0.000 1.120 59 W HN -0.195 nan 8.180 nan 0.000 0.551 63 E N 1.021 121.200 120.200 -0.035 0.000 2.070 63 E HA -0.217 4.132 4.350 -0.003 0.000 0.197 63 E C 1.620 178.202 176.600 -0.031 0.000 1.004 63 E CA 1.692 58.082 56.400 -0.017 0.000 0.805 63 E CB 0.060 29.756 29.700 -0.008 0.000 0.744 63 E HN 0.476 nan 8.360 nan 0.000 0.451 64 K N 0.290 120.642 120.400 -0.081 0.000 2.021 64 K HA -0.032 4.286 4.320 -0.003 0.000 0.205 64 K C 2.034 178.621 176.600 -0.023 0.000 1.047 64 K CA 0.687 56.956 56.287 -0.031 0.000 0.943 64 K CB 0.075 32.594 32.500 0.032 0.000 0.725 64 K HN 0.014 nan 8.250 nan 0.000 0.439 65 E N 0.884 121.033 120.200 -0.085 0.000 2.442 65 E HA -0.023 4.325 4.350 -0.003 0.000 0.195 65 E C -0.307 176.295 176.600 0.005 0.000 1.030 65 E CA 0.209 56.596 56.400 -0.023 0.000 0.869 65 E CB 0.326 29.999 29.700 -0.044 0.000 0.857 65 E HN 0.091 nan 8.360 nan 0.000 0.505 66 K N 1.122 121.521 120.400 -0.002 0.000 3.451 66 K HA -0.144 4.174 4.320 -0.003 0.000 0.273 66 K C -2.403 174.220 176.600 0.038 0.000 0.944 66 K CA 0.441 56.740 56.287 0.021 0.000 0.734 66 K CB -1.803 30.712 32.500 0.024 0.000 1.437 66 K HN 0.297 nan 8.250 nan 0.000 0.454 67 P HA 0.126 nan 4.420 nan 0.000 0.274 67 P C 0.397 177.750 177.300 0.088 0.000 1.231 67 P CA -0.145 63.000 63.100 0.075 0.000 0.790 67 P CB 0.723 32.473 31.700 0.084 0.000 0.951 68 D N 0.668 121.140 120.400 0.120 0.000 2.213 68 D HA 0.094 4.732 4.640 -0.003 0.000 0.205 68 D C 0.668 177.111 176.300 0.239 0.000 0.961 68 D CA 1.296 55.384 54.000 0.147 0.000 0.853 68 D CB 0.290 41.194 40.800 0.173 0.000 0.967 68 D HN 0.364 nan 8.370 nan 0.000 0.496 69 I N 1.173 121.909 120.570 0.277 0.000 2.499 69 I HA 0.167 4.335 4.170 -0.003 0.000 0.288 69 I C -1.127 175.160 176.117 0.283 0.000 1.048 69 I CA -0.865 60.666 61.300 0.385 0.000 1.062 69 I CB 2.767 41.073 38.000 0.510 0.000 1.238 69 I HN -0.243 nan 8.210 nan 0.000 0.426 70 L N 7.815 129.199 121.223 0.268 0.000 2.282 70 L HA 0.528 4.866 4.340 -0.003 0.000 0.288 70 L C -0.589 176.384 176.870 0.173 0.000 1.033 70 L CA -0.399 54.547 54.840 0.176 0.000 0.807 70 L CB 1.659 43.792 42.059 0.123 0.000 1.209 70 L HN 0.278 nan 8.230 nan 0.000 0.423 71 V N 6.955 126.941 119.914 0.120 0.000 2.328 71 V HA 0.416 4.535 4.120 -0.003 0.000 0.278 71 V C 0.058 176.165 176.094 0.021 0.000 1.021 71 V CA -0.340 62.018 62.300 0.097 0.000 0.838 71 V CB 1.150 33.022 31.823 0.081 0.000 0.999 71 V HN 0.527 nan 8.190 nan 0.000 0.447 72 I N 5.518 126.070 120.570 -0.029 0.000 2.354 72 I HA 0.454 4.623 4.170 -0.003 0.000 0.286 72 I C -0.030 176.048 176.117 -0.065 0.000 1.007 72 I CA -0.250 61.003 61.300 -0.078 0.000 1.167 72 I CB 1.085 39.011 38.000 -0.124 0.000 1.320 72 I HN 0.860 nan 8.210 nan 0.000 0.458 73 N N 2.746 121.436 118.700 -0.017 0.000 2.732 73 N HA 0.216 4.954 4.740 -0.003 0.000 0.235 73 N C -0.738 174.811 175.510 0.066 0.000 1.466 73 N CA -0.551 52.538 53.050 0.065 0.000 0.751 73 N CB 1.263 39.838 38.487 0.147 0.000 1.317 73 N HN 0.460 nan 8.380 nan 0.000 0.525 74 T N -0.393 114.150 114.554 -0.017 0.000 2.708 74 T HA 0.393 4.741 4.350 -0.003 0.000 0.256 74 T C -0.274 174.240 174.700 -0.309 0.000 0.946 74 T CA -0.424 61.604 62.100 -0.120 0.000 1.039 74 T CB 0.772 69.547 68.868 -0.155 0.000 1.557 74 T HN 0.100 nan 8.240 nan 0.000 0.576 75 V N 3.248 122.786 119.914 -0.627 0.000 2.681 75 V HA -0.003 4.115 4.120 -0.003 0.000 0.306 75 V C 1.300 177.055 176.094 -0.565 0.000 1.077 75 V CA 0.441 62.017 62.300 -1.206 0.000 1.224 75 V CB -0.387 30.903 31.823 -0.889 0.000 0.879 75 V HN 0.710 nan 8.190 nan 0.000 0.494 76 F N 2.718 122.344 119.950 -0.541 0.000 2.102 76 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 76 F C 2.637 178.316 175.800 -0.203 0.000 1.105 76 F CA 1.596 59.443 58.000 -0.256 0.000 1.239 76 F CB -1.508 37.377 39.000 -0.191 0.000 0.991 76 F HN 0.664 nan 8.300 nan 0.000 0.474 77 S N -0.197 115.494 115.700 -0.016 0.000 2.440 77 S HA -0.162 4.306 4.470 -0.003 0.000 0.238 77 S C 1.885 176.437 174.600 -0.080 0.000 1.010 77 S CA 0.991 59.163 58.200 -0.047 0.000 0.972 77 S CB -0.801 62.373 63.200 -0.044 0.000 0.774 77 S HN 0.307 nan 8.310 nan 0.000 0.501 78 L N 1.802 122.955 121.223 -0.118 0.000 2.354 78 L HA 0.254 4.592 4.340 -0.003 0.000 0.212 78 L C 1.904 178.682 176.870 -0.152 0.000 1.091 78 L CA 0.725 55.487 54.840 -0.129 0.000 0.828 78 L CB -0.608 41.358 42.059 -0.155 0.000 0.973 78 L HN 0.138 nan 8.230 nan 0.000 0.461 79 N N 0.079 118.699 118.700 -0.133 0.000 2.132 79 N HA -0.180 4.559 4.740 -0.003 0.000 0.191 79 N C 1.733 177.140 175.510 -0.171 0.000 1.015 79 N CA 1.582 54.545 53.050 -0.146 0.000 0.864 79 N CB -0.602 37.829 38.487 -0.092 0.000 1.006 79 N HN 0.467 nan 8.380 nan 0.000 0.430 80 G N 0.666 109.377 108.800 -0.148 0.000 2.421 80 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.217 80 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.217 80 G C 1.677 176.485 174.900 -0.153 0.000 1.143 80 G CA 0.445 45.451 45.100 -0.157 0.000 0.784 80 G HN 0.311 nan 8.290 nan 0.000 0.541 81 K N -0.005 120.314 120.400 -0.134 0.000 2.025 81 K HA 0.118 4.436 4.320 -0.003 0.000 0.207 81 K C 2.344 178.848 176.600 -0.160 0.000 1.049 81 K CA 0.824 57.045 56.287 -0.111 0.000 0.933 81 K CB -0.190 32.267 32.500 -0.072 0.000 0.714 81 K HN 0.281 nan 8.250 nan 0.000 0.438 82 I N 0.974 121.383 120.570 -0.269 0.000 2.315 82 I HA -0.238 3.930 4.170 -0.003 0.000 0.248 82 I C 2.302 178.236 176.117 -0.307 0.000 1.117 82 I CA 0.608 61.636 61.300 -0.454 0.000 1.404 82 I CB -0.207 37.386 38.000 -0.678 0.000 1.071 82 I HN 0.133 nan 8.210 nan 0.000 0.419 83 L N 0.795 121.869 121.223 -0.248 0.000 2.046 83 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 83 L C 2.292 179.043 176.870 -0.199 0.000 1.077 83 L CA 1.660 56.361 54.840 -0.232 0.000 0.747 83 L CB -0.589 41.291 42.059 -0.300 0.000 0.896 83 L HN 0.120 nan 8.230 nan 0.000 0.432 84 L N -0.106 121.014 121.223 -0.172 0.000 1.990 84 L HA -0.235 4.103 4.340 -0.003 0.000 0.213 84 L C 2.524 179.363 176.870 -0.052 0.000 1.072 84 L CA 1.923 56.698 54.840 -0.109 0.000 0.755 84 L CB -0.992 41.019 42.059 -0.081 0.000 0.889 84 L HN 0.376 nan 8.230 nan 0.000 0.432 85 E N -0.230 119.949 120.200 -0.035 0.000 2.058 85 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 85 E C 2.175 178.802 176.600 0.046 0.000 0.997 85 E CA 1.468 57.894 56.400 0.043 0.000 0.801 85 E CB -0.531 29.251 29.700 0.137 0.000 0.746 85 E HN 0.635 nan 8.360 nan 0.000 0.450 86 A N 1.296 124.116 122.820 -0.001 0.000 1.908 86 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 86 A C 2.411 180.025 177.584 0.050 0.000 1.181 86 A CA 1.335 53.391 52.037 0.032 0.000 0.627 86 A CB -0.768 18.239 19.000 0.012 0.000 0.818 86 A HN 0.178 nan 8.150 nan 0.000 0.445 87 L N -1.106 120.133 121.223 0.025 0.000 2.056 87 L HA -0.192 4.147 4.340 -0.003 0.000 0.207 87 L C 2.612 179.522 176.870 0.066 0.000 1.078 87 L CA 1.662 56.543 54.840 0.068 0.000 0.749 87 L CB -0.633 41.454 42.059 0.046 0.000 0.901 87 L HN 0.457 nan 8.230 nan 0.000 0.433 88 E N 0.132 120.358 120.200 0.044 0.000 2.110 88 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 88 E C 2.107 178.734 176.600 0.046 0.000 0.988 88 E CA 1.004 57.429 56.400 0.042 0.000 0.804 88 E CB 0.009 29.729 29.700 0.034 0.000 0.745 88 E HN 0.384 nan 8.360 nan 0.000 0.458 89 R N 0.606 121.139 120.500 0.055 0.000 2.323 89 R HA 0.042 4.381 4.340 -0.003 0.000 0.198 89 R C 0.008 176.332 176.300 0.040 0.000 0.988 89 R CA 0.236 56.368 56.100 0.053 0.000 1.041 89 R CB -0.011 30.333 30.300 0.073 0.000 0.926 89 R HN 0.037 nan 8.270 nan 0.000 0.476 90 K N 0.596 121.023 120.400 0.045 0.000 3.096 90 K HA -0.184 4.134 4.320 -0.003 0.000 0.266 90 K C -0.673 175.913 176.600 -0.024 0.000 1.043 90 K CA 0.626 56.933 56.287 0.033 0.000 0.758 90 K CB -1.732 30.781 32.500 0.022 0.000 1.260 90 K HN 0.291 nan 8.250 nan 0.000 0.481 91 I N 2.044 122.624 120.570 0.016 0.000 2.331 91 I HA 0.118 4.286 4.170 -0.003 0.000 0.292 91 I C 1.028 177.209 176.117 0.108 0.000 0.998 91 I CA -0.934 60.368 61.300 0.003 0.000 1.267 91 I CB 0.627 38.667 38.000 0.068 0.000 1.386 91 I HN 0.065 nan 8.210 nan 0.000 0.476 92 H N 5.105 124.327 119.070 0.253 0.000 3.034 92 H HA 0.296 4.851 4.556 -0.003 0.000 0.324 92 H C 0.006 175.597 175.328 0.438 0.000 1.015 92 H CA -0.161 56.112 56.048 0.375 0.000 1.429 92 H CB 0.563 30.558 29.762 0.387 0.000 1.429 92 H HN 0.696 nan 8.280 nan 0.000 0.585 93 A N 4.033 127.230 122.820 0.628 0.000 2.356 93 A HA 0.433 4.752 4.320 -0.003 0.000 0.310 93 A C -1.278 176.592 177.584 0.476 0.000 1.075 93 A CA -0.663 51.642 52.037 0.446 0.000 0.746 93 A CB 1.079 20.221 19.000 0.238 0.000 1.221 93 A HN 0.474 nan 8.150 nan 0.000 0.443 94 F N 3.542 123.502 119.950 0.017 0.000 2.332 94 F HA 0.565 5.090 4.527 -0.003 0.000 0.368 94 F C -0.449 175.317 175.800 -0.058 0.000 1.110 94 F CA -1.010 56.869 58.000 -0.202 0.000 1.087 94 F CB 1.328 40.045 39.000 -0.472 0.000 1.235 94 F HN 0.421 nan 8.300 nan 0.000 0.470 95 V N 5.875 125.640 119.914 -0.248 0.000 2.628 95 V HA 0.476 4.594 4.120 -0.003 0.000 0.306 95 V C -0.513 175.366 176.094 -0.358 0.000 1.045 95 V CA -0.568 61.590 62.300 -0.236 0.000 0.905 95 V CB 1.711 33.469 31.823 -0.109 0.000 0.997 95 V HN 0.727 nan 8.190 nan 0.000 0.436 96 E N 4.069 124.112 120.200 -0.262 0.000 2.418 96 E HA 0.237 4.585 4.350 -0.003 0.000 0.261 96 E C -0.317 176.124 176.600 -0.265 0.000 1.070 96 E CA 0.026 56.291 56.400 -0.225 0.000 0.931 96 E CB 0.649 30.337 29.700 -0.020 0.000 0.954 96 E HN 0.715 nan 8.360 nan 0.000 0.439 97 K N 4.147 124.311 120.400 -0.393 0.000 2.118 97 K HA 0.463 4.781 4.320 -0.003 0.000 0.264 97 K C -2.246 174.197 176.600 -0.262 0.000 1.000 97 K CA -1.749 54.277 56.287 -0.435 0.000 0.929 97 K CB 0.191 32.180 32.500 -0.851 0.000 1.021 97 K HN 0.297 nan 8.250 nan 0.000 0.463 98 P HA 0.039 nan 4.420 nan 0.000 0.274 98 P C 0.504 177.713 177.300 -0.152 0.000 1.237 98 P CA -0.449 62.541 63.100 -0.183 0.000 0.793 98 P CB 0.545 32.155 31.700 -0.149 0.000 0.977 99 I N -2.002 118.496 120.570 -0.119 0.000 3.444 99 I HA 0.362 4.530 4.170 -0.003 0.000 0.287 99 I C 0.340 176.381 176.117 -0.126 0.000 1.302 99 I CA 0.241 61.472 61.300 -0.116 0.000 1.368 99 I CB -0.198 37.761 38.000 -0.069 0.000 1.048 99 I HN 0.195 nan 8.210 nan 0.000 0.487 100 A N 0.803 123.550 122.820 -0.121 0.000 2.577 100 A HA 0.506 4.824 4.320 -0.003 0.000 0.297 100 A C 0.358 177.860 177.584 -0.138 0.000 1.060 100 A CA 0.063 52.027 52.037 -0.122 0.000 0.697 100 A CB 0.773 19.703 19.000 -0.116 0.000 1.281 100 A HN 0.273 nan 8.150 nan 0.000 0.402 101 T N -1.947 112.534 114.554 -0.122 0.000 3.069 101 T HA 0.400 4.749 4.350 -0.003 0.000 0.252 101 T C 0.619 175.222 174.700 -0.162 0.000 1.053 101 T CA 0.933 62.954 62.100 -0.131 0.000 0.964 101 T CB -0.494 68.328 68.868 -0.077 0.000 1.005 101 T HN 1.734 nan 8.240 nan 0.000 0.532 102 T N -1.790 112.666 114.554 -0.164 0.000 2.903 102 T HA 0.605 4.953 4.350 -0.003 0.000 0.299 102 T C 0.139 174.739 174.700 -0.166 0.000 1.093 102 T CA -0.830 61.174 62.100 -0.160 0.000 1.002 102 T CB 1.090 69.934 68.868 -0.040 0.000 1.127 102 T HN -0.138 nan 8.240 nan 0.000 0.488 103 F N 0.537 120.480 119.950 -0.011 0.000 2.216 103 F HA 0.055 4.580 4.527 -0.003 0.000 0.300 103 F C 2.566 178.359 175.800 -0.012 0.000 1.085 103 F CA 1.517 59.511 58.000 -0.011 0.000 1.326 103 F CB -0.315 38.682 39.000 -0.005 0.000 1.027 103 F HN 0.800 nan 8.300 nan 0.000 0.497 104 E N 0.333 120.628 120.200 0.159 0.000 2.031 104 E HA -0.214 4.135 4.350 -0.003 0.000 0.193 104 E C 1.768 178.392 176.600 0.041 0.000 0.994 104 E CA 1.556 58.008 56.400 0.086 0.000 0.800 104 E CB -0.055 29.682 29.700 0.062 0.000 0.752 104 E HN 0.276 nan 8.360 nan 0.000 0.447 105 D N 0.617 121.022 120.400 0.008 0.000 2.117 105 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 105 D C 2.013 178.297 176.300 -0.027 0.000 0.987 105 D CA 0.552 54.538 54.000 -0.024 0.000 0.829 105 D CB -0.335 40.433 40.800 -0.052 0.000 0.961 105 D HN 0.156 nan 8.370 nan 0.000 0.460 106 L N 1.270 122.482 121.223 -0.018 0.000 2.012 106 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 106 L C 2.142 179.027 176.870 0.026 0.000 1.073 106 L CA 1.825 56.659 54.840 -0.009 0.000 0.748 106 L CB -0.693 41.368 42.059 0.002 0.000 0.891 106 L HN -0.154 nan 8.230 nan 0.000 0.431 107 E N -0.047 120.189 120.200 0.059 0.000 2.085 107 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 107 E C 2.156 178.779 176.600 0.039 0.000 0.994 107 E CA 1.628 58.064 56.400 0.060 0.000 0.801 107 E CB -0.131 29.611 29.700 0.070 0.000 0.743 107 E HN 0.485 nan 8.360 nan 0.000 0.453 108 K N -0.176 120.237 120.400 0.022 0.000 2.032 108 K HA -0.142 4.176 4.320 -0.003 0.000 0.209 108 K C 2.299 178.903 176.600 0.006 0.000 1.048 108 K CA 1.708 58.001 56.287 0.010 0.000 0.927 108 K CB -0.337 32.160 32.500 -0.006 0.000 0.712 108 K HN 0.190 nan 8.250 nan 0.000 0.441 109 I N 0.688 121.246 120.570 -0.020 0.000 2.208 109 I HA -0.302 3.867 4.170 -0.003 0.000 0.245 109 I C 2.695 178.846 176.117 0.056 0.000 1.097 109 I CA 1.187 62.459 61.300 -0.047 0.000 1.363 109 I CB -0.191 37.720 38.000 -0.148 0.000 1.051 109 I HN 0.155 nan 8.210 nan 0.000 0.413 110 R N 0.446 120.993 120.500 0.079 0.000 2.080 110 R HA -0.175 4.163 4.340 -0.003 0.000 0.236 110 R C 2.497 178.882 176.300 0.141 0.000 1.137 110 R CA 2.055 58.240 56.100 0.143 0.000 0.943 110 R CB -0.166 30.197 30.300 0.105 0.000 0.846 110 R HN 0.264 nan 8.270 nan 0.000 0.431 111 S N -0.081 115.670 115.700 0.085 0.000 2.359 111 S HA -0.148 4.321 4.470 -0.003 0.000 0.223 111 S C 1.954 176.592 174.600 0.063 0.000 1.039 111 S CA 1.591 59.828 58.200 0.062 0.000 1.042 111 S CB -0.289 62.935 63.200 0.040 0.000 0.915 111 S HN 0.164 nan 8.310 nan 0.000 0.439 112 V N 0.435 120.390 119.914 0.068 0.000 2.427 112 V HA -0.148 3.970 4.120 -0.003 0.000 0.248 112 V C 1.976 178.132 176.094 0.105 0.000 1.051 112 V CA 1.685 64.023 62.300 0.064 0.000 1.048 112 V CB -0.712 31.138 31.823 0.045 0.000 0.666 112 V HN 0.548 nan 8.190 nan 0.000 0.456 113 Y N 1.829 122.154 120.300 0.043 0.000 2.242 113 Y HA -0.279 4.269 4.550 -0.003 0.000 0.291 113 Y C 2.752 178.710 175.900 0.098 0.000 1.137 113 Y CA 2.008 60.169 58.100 0.102 0.000 1.181 113 Y CB -0.443 38.131 38.460 0.190 0.000 0.989 113 Y HN 0.523 nan 8.280 nan 0.000 0.527 114 Q N -0.475 119.285 119.800 -0.066 0.000 2.181 114 Q HA -0.219 4.119 4.340 -0.003 0.000 0.205 114 Q C 1.806 177.724 176.000 -0.137 0.000 0.980 114 Q CA 1.633 57.355 55.803 -0.135 0.000 0.862 114 Q CB -0.264 28.468 28.738 -0.011 0.000 0.905 114 Q HN 0.120 nan 8.270 nan 0.000 0.429 115 K N 0.877 121.231 120.400 -0.076 0.000 2.026 115 K HA -0.077 4.241 4.320 -0.003 0.000 0.208 115 K C 1.971 178.530 176.600 -0.067 0.000 1.048 115 K CA 1.641 57.898 56.287 -0.049 0.000 0.929 115 K CB -0.221 32.273 32.500 -0.011 0.000 0.713 115 K HN 0.403 nan 8.250 nan 0.000 0.439 116 V N -0.892 118.971 119.914 -0.085 0.000 3.427 116 V HA 0.195 4.314 4.120 -0.003 0.000 0.305 116 V C 1.486 177.541 176.094 -0.066 0.000 1.412 116 V CA 0.144 62.423 62.300 -0.035 0.000 1.086 116 V CB -0.092 31.756 31.823 0.042 0.000 0.964 116 V HN 0.179 nan 8.190 nan 0.000 0.439 117 R N 1.099 121.438 120.500 -0.269 0.000 2.193 117 R HA -0.062 4.276 4.340 -0.003 0.000 0.229 117 R C 1.405 177.683 176.300 -0.037 0.000 1.110 117 R CA 2.179 58.079 56.100 -0.334 0.000 0.988 117 R CB -0.963 28.878 30.300 -0.764 0.000 0.871 117 R HN 0.620 nan 8.270 nan 0.000 0.458 118 N N 0.139 118.824 118.700 -0.024 0.000 2.457 118 N HA -0.065 4.673 4.740 -0.003 0.000 0.180 118 N C 0.791 176.341 175.510 0.067 0.000 1.050 118 N CA 0.868 53.933 53.050 0.025 0.000 0.906 118 N CB 0.215 38.706 38.487 0.007 0.000 0.968 118 N HN 0.463 nan 8.380 nan 0.000 0.445 119 E N -0.287 119.965 120.200 0.086 0.000 2.330 119 E HA 0.157 4.505 4.350 -0.003 0.000 0.200 119 E C -0.433 176.296 176.600 0.216 0.000 0.922 119 E CA 0.039 56.509 56.400 0.117 0.000 0.935 119 E CB 1.228 30.971 29.700 0.072 0.000 0.917 119 E HN -0.080 nan 8.360 nan 0.000 0.491 120 V N 0.733 120.807 119.914 0.267 0.000 2.656 120 V HA 0.472 4.590 4.120 -0.003 0.000 0.307 120 V C -1.847 174.595 176.094 0.580 0.000 1.051 120 V CA -0.925 61.629 62.300 0.423 0.000 0.893 120 V CB 1.557 33.544 31.823 0.272 0.000 0.999 120 V HN 0.085 nan 8.190 nan 0.000 0.426 121 F N 8.027 128.283 119.950 0.510 0.000 2.469 121 F HA 0.840 5.366 4.527 -0.003 0.000 0.332 121 F C -0.783 175.266 175.800 0.416 0.000 1.103 121 F CA -0.939 57.232 58.000 0.284 0.000 0.979 121 F CB 1.529 40.468 39.000 -0.102 0.000 1.137 121 F HN 0.555 nan 8.300 nan 0.000 0.463 122 F N 2.782 122.464 119.950 -0.446 0.000 2.603 122 F HA 0.855 5.381 4.527 -0.003 0.000 0.317 122 F C -1.010 174.463 175.800 -0.546 0.000 1.066 122 F CA -0.646 57.215 58.000 -0.232 0.000 0.941 122 F CB 1.883 40.819 39.000 -0.108 0.000 1.291 122 F HN 0.514 nan 8.300 nan 0.000 0.472 123 T N 0.692 115.237 114.554 -0.014 0.000 2.792 123 T HA 0.760 5.108 4.350 -0.003 0.000 0.303 123 T C -1.127 173.685 174.700 0.187 0.000 1.310 123 T CA -0.093 61.958 62.100 -0.081 0.000 1.007 123 T CB 1.385 70.267 68.868 0.025 0.000 1.335 123 T HN 1.193 nan 8.240 nan 0.000 0.504 127 G N 0.105 108.741 108.800 -0.273 0.000 2.534 127 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.217 127 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.217 127 G C 1.557 176.478 174.900 0.035 0.000 1.128 127 G CA 0.682 45.501 45.100 -0.469 0.000 0.784 127 G HN 0.503 nan 8.290 nan 0.000 0.542 128 I N 0.102 120.735 120.570 0.105 0.000 2.493 128 I HA -0.137 4.032 4.170 -0.003 0.000 0.254 128 I C 2.862 178.965 176.117 -0.023 0.000 1.160 128 I CA 0.537 61.902 61.300 0.108 0.000 1.445 128 I CB -0.183 37.878 38.000 0.102 0.000 1.086 128 I HN 0.095 nan 8.210 nan 0.000 0.433 129 R N 0.249 120.695 120.500 -0.090 0.000 2.133 129 R HA -0.217 4.121 4.340 -0.003 0.000 0.247 129 R C 1.875 178.051 176.300 -0.208 0.000 1.151 129 R CA 1.722 57.612 56.100 -0.350 0.000 0.971 129 R CB -0.470 29.265 30.300 -0.943 0.000 0.866 129 R HN 0.388 nan 8.270 nan 0.000 0.447 130 Y N 0.217 120.491 120.300 -0.043 0.000 2.529 130 Y HA 0.076 4.624 4.550 -0.003 0.000 0.290 130 Y C 0.710 176.648 175.900 0.063 0.000 1.177 130 Y CA 0.040 58.154 58.100 0.023 0.000 1.305 130 Y CB -0.041 38.423 38.460 0.006 0.000 1.047 130 Y HN -0.150 nan 8.280 nan 0.000 0.522 131 R N 0.889 121.489 120.500 0.167 0.000 2.594 131 R HA 0.037 4.375 4.340 -0.003 0.000 0.272 131 R C -1.624 174.677 176.300 0.001 0.000 1.074 131 R CA -1.392 54.764 56.100 0.093 0.000 1.105 131 R CB -0.010 30.315 30.300 0.042 0.000 1.008 131 R HN -0.023 nan 8.270 nan 0.000 0.472 132 P HA -0.228 nan 4.420 nan 0.000 0.216 132 P C 0.752 178.054 177.300 0.004 0.000 1.150 132 P CA 1.413 64.550 63.100 0.061 0.000 0.843 132 P CB -0.017 31.744 31.700 0.102 0.000 0.787 133 H N -2.250 116.796 119.070 -0.041 0.000 2.395 133 H HA 0.013 4.567 4.556 -0.003 0.000 0.299 133 H C 1.769 176.914 175.328 -0.306 0.000 1.070 133 H CA 1.002 56.928 56.048 -0.204 0.000 1.356 133 H CB -1.364 28.227 29.762 -0.285 0.000 1.401 133 H HN 0.138 nan 8.280 nan 0.000 0.524 134 F N 1.228 120.922 119.950 -0.427 0.000 2.206 134 F HA 0.042 4.567 4.527 -0.003 0.000 0.298 134 F C 2.768 178.531 175.800 -0.062 0.000 1.090 134 F CA 0.496 58.356 58.000 -0.232 0.000 1.323 134 F CB -0.335 38.533 39.000 -0.220 0.000 1.028 134 F HN 0.014 nan 8.300 nan 0.000 0.492 135 L N -0.757 120.553 121.223 0.145 0.000 2.083 135 L HA -0.220 4.118 4.340 -0.003 0.000 0.209 135 L C 2.307 179.161 176.870 -0.026 0.000 1.083 135 L CA 1.571 56.480 54.840 0.116 0.000 0.752 135 L CB -1.103 41.012 42.059 0.094 0.000 0.899 135 L HN 0.148 nan 8.230 nan 0.000 0.433 136 T N -0.197 114.319 114.554 -0.063 0.000 2.737 136 T HA -0.110 4.238 4.350 -0.003 0.000 0.265 136 T C 2.064 176.675 174.700 -0.150 0.000 1.038 136 T CA 1.178 63.218 62.100 -0.100 0.000 1.144 136 T CB -0.237 68.572 68.868 -0.099 0.000 0.866 136 T HN 0.425 nan 8.240 nan 0.000 0.434 137 A N 1.995 124.702 122.820 -0.188 0.000 1.883 137 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 137 A C 2.186 179.612 177.584 -0.264 0.000 1.186 137 A CA 2.278 54.184 52.037 -0.219 0.000 0.624 137 A CB -0.585 18.260 19.000 -0.258 0.000 0.822 137 A HN 0.410 nan 8.150 nan 0.000 0.444 138 K N 0.408 120.592 120.400 -0.360 0.000 2.026 138 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 138 K C 2.036 178.429 176.600 -0.345 0.000 1.048 138 K CA 2.231 58.184 56.287 -0.558 0.000 0.929 138 K CB -0.341 31.555 32.500 -1.008 0.000 0.713 138 K HN 0.459 nan 8.250 nan 0.000 0.439 139 K N 0.194 120.461 120.400 -0.222 0.000 2.026 139 K HA -0.118 4.200 4.320 -0.003 0.000 0.208 139 K C 2.113 178.628 176.600 -0.141 0.000 1.048 139 K CA 1.643 57.841 56.287 -0.148 0.000 0.929 139 K CB -0.244 32.198 32.500 -0.097 0.000 0.713 139 K HN 0.181 nan 8.250 nan 0.000 0.439 140 L N 0.597 121.735 121.223 -0.143 0.000 2.012 140 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 140 L C 2.442 179.235 176.870 -0.127 0.000 1.073 140 L CA 1.203 55.969 54.840 -0.124 0.000 0.748 140 L CB -0.449 41.537 42.059 -0.123 0.000 0.891 140 L HN 0.077 nan 8.230 nan 0.000 0.431 141 V N -1.373 118.446 119.914 -0.159 0.000 2.307 141 V HA -0.279 3.839 4.120 -0.003 0.000 0.245 141 V C 2.639 178.645 176.094 -0.146 0.000 1.045 141 V CA 1.996 64.205 62.300 -0.152 0.000 1.024 141 V CB -0.314 31.400 31.823 -0.182 0.000 0.651 141 V HN 0.438 nan 8.190 nan 0.000 0.449 142 S N -0.618 114.979 115.700 -0.173 0.000 2.399 142 S HA -0.208 4.260 4.470 -0.003 0.000 0.231 142 S C 1.876 176.413 174.600 -0.106 0.000 1.022 142 S CA 1.602 59.712 58.200 -0.150 0.000 0.983 142 S CB -0.263 62.834 63.200 -0.172 0.000 0.803 142 S HN 0.715 nan 8.310 nan 0.000 0.480 143 E N -0.541 119.599 120.200 -0.099 0.000 2.427 143 E HA 0.121 4.469 4.350 -0.003 0.000 0.196 143 E C 1.239 177.798 176.600 -0.068 0.000 1.028 143 E CA 0.434 56.789 56.400 -0.076 0.000 0.864 143 E CB -0.051 29.607 29.700 -0.071 0.000 0.813 143 E HN 0.645 nan 8.360 nan 0.000 0.514 144 G N 0.205 108.960 108.800 -0.075 0.000 2.154 144 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.186 144 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.186 144 G C 0.955 175.818 174.900 -0.060 0.000 1.000 144 G CA 0.139 45.201 45.100 -0.064 0.000 0.664 144 G HN 0.348 nan 8.290 nan 0.000 0.513 145 A N -0.034 122.746 122.820 -0.067 0.000 2.076 145 A HA 0.259 4.577 4.320 -0.003 0.000 0.220 145 A C 2.444 179.996 177.584 -0.053 0.000 1.160 145 A CA 3.139 55.139 52.037 -0.061 0.000 0.653 145 A CB -0.279 18.679 19.000 -0.070 0.000 0.801 145 A HN 1.750 nan 8.150 nan 0.000 0.455 146 V N -4.722 115.158 119.914 -0.057 0.000 3.528 146 V HA 0.560 4.679 4.120 -0.003 0.000 0.294 146 V C 1.162 177.229 176.094 -0.045 0.000 1.404 146 V CA 0.512 62.783 62.300 -0.048 0.000 1.065 146 V CB -1.033 30.759 31.823 -0.051 0.000 0.904 146 V HN 1.536 nan 8.190 nan 0.000 0.435 147 G N 1.435 110.206 108.800 -0.048 0.000 2.550 147 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.277 147 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.277 147 G C -0.057 174.811 174.900 -0.053 0.000 1.190 147 G CA 0.581 45.654 45.100 -0.046 0.000 0.971 147 G HN 0.898 nan 8.290 nan 0.000 0.559 148 E N 0.351 120.520 120.200 -0.051 0.000 2.259 148 E HA 0.431 4.780 4.350 -0.003 0.000 0.281 148 E C 0.592 177.154 176.600 -0.064 0.000 1.037 148 E CA -0.571 55.794 56.400 -0.058 0.000 0.854 148 E CB 0.225 29.893 29.700 -0.054 0.000 1.051 148 E HN 0.393 nan 8.360 nan 0.000 0.409 149 I N 4.957 125.482 120.570 -0.075 0.000 2.648 149 I HA -0.015 4.153 4.170 -0.003 0.000 0.284 149 I C 1.409 177.472 176.117 -0.091 0.000 1.153 149 I CA 0.004 61.257 61.300 -0.078 0.000 1.426 149 I CB 0.501 38.449 38.000 -0.087 0.000 1.381 149 I HN 0.516 nan 8.210 nan 0.000 0.571 150 R N 4.263 124.714 120.500 -0.082 0.000 2.412 150 R HA 0.436 4.774 4.340 -0.003 0.000 0.212 150 R C -0.680 175.559 176.300 -0.102 0.000 0.878 150 R CA -0.087 55.949 56.100 -0.106 0.000 1.022 150 R CB 0.306 30.566 30.300 -0.067 0.000 1.265 150 R HN 0.465 nan 8.270 nan 0.000 0.620 151 L N 0.180 121.376 121.223 -0.045 0.000 2.549 151 L HA 0.484 4.823 4.340 -0.003 0.000 0.259 151 L C -1.728 175.152 176.870 0.016 0.000 0.934 151 L CA -0.760 54.086 54.840 0.009 0.000 0.865 151 L CB 2.543 44.632 42.059 0.051 0.000 1.352 151 L HN -0.239 nan 8.230 nan 0.000 0.410 152 V N 3.894 123.833 119.914 0.042 0.000 2.577 152 V HA 0.578 4.696 4.120 -0.003 0.000 0.303 152 V C -0.742 175.409 176.094 0.096 0.000 1.042 152 V CA -0.704 61.633 62.300 0.061 0.000 0.872 152 V CB 2.181 34.038 31.823 0.056 0.000 0.998 152 V HN 0.857 nan 8.190 nan 0.000 0.423 153 N N 1.909 120.671 118.700 0.103 0.000 2.362 153 N HA 0.819 5.557 4.740 -0.003 0.000 0.298 153 N C -0.657 174.958 175.510 0.175 0.000 1.048 153 N CA -0.712 52.409 53.050 0.120 0.000 0.858 153 N CB 2.341 40.879 38.487 0.085 0.000 1.218 153 N HN 0.819 nan 8.380 nan 0.000 0.488 154 T N -1.720 112.961 114.554 0.211 0.000 2.903 154 T HA 0.455 4.803 4.350 -0.003 0.000 0.299 154 T C -1.203 173.638 174.700 0.236 0.000 1.093 154 T CA -0.896 61.388 62.100 0.306 0.000 1.002 154 T CB 2.062 71.179 68.868 0.416 0.000 1.127 154 T HN 0.490 nan 8.240 nan 0.000 0.488 155 Q N 1.026 120.994 119.800 0.280 0.000 2.331 155 Q HA 0.503 4.841 4.340 -0.003 0.000 0.272 155 Q C -1.641 174.451 176.000 0.153 0.000 1.062 155 Q CA -0.941 54.961 55.803 0.165 0.000 0.806 155 Q CB 1.495 30.308 28.738 0.125 0.000 1.312 155 Q HN 0.532 nan 8.270 nan 0.000 0.431 156 K N 1.964 122.355 120.400 -0.016 0.000 2.345 156 K HA 0.482 4.800 4.320 -0.003 0.000 0.255 156 K C -1.424 175.033 176.600 -0.239 0.000 0.934 156 K CA -0.526 55.638 56.287 -0.206 0.000 0.801 156 K CB 2.113 34.383 32.500 -0.383 0.000 1.137 156 K HN 0.550 nan 8.250 nan 0.000 0.424 157 S N 3.215 118.748 115.700 -0.278 0.000 2.736 157 S HA 0.569 5.037 4.470 -0.003 0.000 0.285 157 S C -1.709 172.841 174.600 -0.083 0.000 1.163 157 S CA -0.602 57.509 58.200 -0.148 0.000 1.025 157 S CB 0.268 63.455 63.200 -0.021 0.000 1.030 157 S HN 0.370 nan 8.310 nan 0.000 0.486 158 Y N 2.275 122.589 120.300 0.023 0.000 2.524 158 Y HA 0.492 5.040 4.550 -0.003 0.000 0.344 158 Y C 0.486 176.551 175.900 0.275 0.000 1.012 158 Y CA -1.577 56.603 58.100 0.134 0.000 1.068 158 Y CB 1.244 39.794 38.460 0.149 0.000 1.249 158 Y HN 0.512 nan 8.280 nan 0.000 0.468 159 K N 1.991 122.667 120.400 0.460 0.000 2.401 159 K HA 0.084 4.402 4.320 -0.003 0.000 0.278 159 K C 0.293 177.118 176.600 0.375 0.000 1.018 159 K CA -0.126 56.363 56.287 0.337 0.000 0.981 159 K CB 0.922 33.564 32.500 0.235 0.000 0.933 159 K HN 0.461 nan 8.250 nan 0.000 0.477 160 L N 2.998 124.344 121.223 0.205 0.000 2.129 160 L HA 0.200 4.538 4.340 -0.003 0.000 0.200 160 L C 1.030 177.821 176.870 -0.133 0.000 1.159 160 L CA 2.355 57.129 54.840 -0.110 0.000 0.795 160 L CB -1.006 40.871 42.059 -0.304 0.000 0.951 160 L HN 1.004 nan 8.230 nan 0.000 0.463 161 G N -0.434 108.329 108.800 -0.062 0.000 2.562 161 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.250 161 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.250 161 G C -0.362 174.550 174.900 0.020 0.000 1.269 161 G CA 0.332 45.429 45.100 -0.006 0.000 0.919 161 G HN 0.742 nan 8.290 nan 0.000 0.574 162 Q N 0.319 120.095 119.800 -0.040 0.000 2.267 162 Q HA 0.624 4.962 4.340 -0.003 0.000 0.255 162 Q C 0.190 176.065 176.000 -0.207 0.000 0.923 162 Q CA -0.421 55.328 55.803 -0.091 0.000 0.925 162 Q CB 0.476 29.150 28.738 -0.106 0.000 1.195 162 Q HN 0.544 nan 8.270 nan 0.000 0.417 163 R N 3.503 123.814 120.500 -0.315 0.000 2.808 163 R HA 0.515 4.853 4.340 -0.003 0.000 0.272 163 R C -2.585 173.365 176.300 -0.585 0.000 0.995 163 R CA -2.187 53.518 56.100 -0.658 0.000 0.917 163 R CB 0.827 30.383 30.300 -1.240 0.000 1.217 163 R HN 0.634 nan 8.270 nan 0.000 0.471 164 P HA -0.003 nan 4.420 nan 0.000 0.266 164 P C 0.243 177.292 177.300 -0.417 0.000 1.193 164 P CA 0.064 62.914 63.100 -0.417 0.000 0.770 164 P CB 0.589 32.053 31.700 -0.393 0.000 0.836 165 D N 0.998 121.275 120.400 -0.206 0.000 2.218 165 D HA -0.129 4.509 4.640 -0.003 0.000 0.204 165 D C 1.571 177.820 176.300 -0.085 0.000 0.976 165 D CA 1.113 55.031 54.000 -0.137 0.000 0.853 165 D CB -0.348 40.414 40.800 -0.063 0.000 0.939 165 D HN 0.503 nan 8.370 nan 0.000 0.481 166 F N -0.498 119.419 119.950 -0.055 0.000 2.408 166 F HA -0.147 4.379 4.527 -0.003 0.000 0.300 166 F C 1.751 177.497 175.800 -0.089 0.000 1.090 166 F CA 0.513 58.459 58.000 -0.089 0.000 1.427 166 F CB -1.025 37.876 39.000 -0.166 0.000 1.070 166 F HN -0.124 nan 8.300 nan 0.000 0.549 167 Y N 1.510 121.342 120.300 -0.780 0.000 2.421 167 Y HA -0.044 4.504 4.550 -0.003 0.000 0.292 167 Y C 2.056 177.651 175.900 -0.508 0.000 1.136 167 Y CA 1.124 58.764 58.100 -0.767 0.000 1.255 167 Y CB -0.572 37.373 38.460 -0.859 0.000 0.991 167 Y HN 0.171 nan 8.280 nan 0.000 0.552 168 K N -0.130 120.196 120.400 -0.124 0.000 2.365 168 K HA 0.009 4.327 4.320 -0.003 0.000 0.197 168 K C 0.145 176.737 176.600 -0.014 0.000 1.042 168 K CA 0.614 56.855 56.287 -0.076 0.000 0.987 168 K CB 0.222 32.675 32.500 -0.078 0.000 0.779 168 K HN -0.028 nan 8.250 nan 0.000 0.484 169 K N 0.921 121.341 120.400 0.032 0.000 2.292 169 K HA 0.166 4.485 4.320 -0.003 0.000 0.257 169 K C 0.422 177.104 176.600 0.137 0.000 0.940 169 K CA -0.421 55.907 56.287 0.070 0.000 0.811 169 K CB 2.154 34.689 32.500 0.059 0.000 1.120 169 K HN -0.180 nan 8.250 nan 0.000 0.428 170 R N 2.391 122.967 120.500 0.127 0.000 2.091 170 R HA -0.220 4.118 4.340 -0.003 0.000 0.238 170 R C 1.669 178.034 176.300 0.109 0.000 1.136 170 R CA 2.334 58.521 56.100 0.145 0.000 0.959 170 R CB -0.255 30.103 30.300 0.096 0.000 0.856 170 R HN 0.752 nan 8.270 nan 0.000 0.437 171 E N -0.467 119.779 120.200 0.077 0.000 2.130 171 E HA -0.172 4.176 4.350 -0.003 0.000 0.196 171 E C 1.495 178.126 176.600 0.050 0.000 0.998 171 E CA 2.434 58.864 56.400 0.050 0.000 0.806 171 E CB -0.347 29.375 29.700 0.037 0.000 0.738 171 E HN 0.586 nan 8.360 nan 0.000 0.459 172 T N -2.964 111.642 114.554 0.087 0.000 3.023 172 T HA -0.005 4.343 4.350 -0.003 0.000 0.249 172 T C 1.786 176.586 174.700 0.167 0.000 1.050 172 T CA 0.523 62.670 62.100 0.077 0.000 1.088 172 T CB -0.627 68.293 68.868 0.087 0.000 0.946 172 T HN 0.253 nan 8.240 nan 0.000 0.480 173 Y N 2.608 122.947 120.300 0.064 0.000 2.206 173 Y HA 0.340 4.888 4.550 -0.003 0.000 0.292 173 Y C 2.150 178.134 175.900 0.141 0.000 1.123 173 Y CA 1.103 59.234 58.100 0.051 0.000 1.142 173 Y CB -0.605 37.831 38.460 -0.040 0.000 1.006 173 Y HN 0.419 nan 8.280 nan 0.000 0.518 174 G N -0.795 107.982 108.800 -0.038 0.000 2.217 174 G HA2 0.011 3.969 3.960 -0.003 0.000 0.246 174 G HA3 0.011 3.969 3.960 -0.003 0.000 0.246 174 G C 0.810 175.566 174.900 -0.239 0.000 0.990 174 G CA 0.481 45.494 45.100 -0.145 0.000 0.627 174 G HN 1.507 nan 8.290 nan 0.000 0.522 175 G N -2.314 106.200 108.800 -0.477 0.000 2.650 175 G HA2 0.290 4.248 3.960 -0.003 0.000 0.686 175 G HA3 0.290 4.248 3.960 -0.003 0.000 0.686 175 G C 0.457 175.180 174.900 -0.295 0.000 1.205 175 G CA 0.425 45.393 45.100 -0.221 0.000 0.781 175 G HN 1.178 nan 8.290 nan 0.000 0.648 176 T N 1.336 115.979 114.554 0.149 0.000 2.904 176 T HA 0.014 4.363 4.350 -0.003 0.000 0.267 176 T C 2.633 177.418 174.700 0.142 0.000 1.059 176 T CA 1.607 63.894 62.100 0.310 0.000 1.137 176 T CB -0.123 69.009 68.868 0.439 0.000 0.879 176 T HN 0.486 nan 8.240 nan 0.000 0.467 177 I N 1.444 122.083 120.570 0.115 0.000 2.127 177 I HA -0.136 4.032 4.170 -0.003 0.000 0.241 177 I C -0.743 175.366 176.117 -0.015 0.000 1.075 177 I CA 1.428 62.760 61.300 0.054 0.000 1.334 177 I CB -1.026 37.015 38.000 0.068 0.000 1.040 177 I HN 0.178 nan 8.210 nan 0.000 0.405 178 P HA -0.145 nan 4.420 nan 0.000 0.227 178 P C 1.196 178.436 177.300 -0.099 0.000 1.161 178 P CA 1.117 64.161 63.100 -0.093 0.000 0.788 178 P CB -0.117 31.511 31.700 -0.120 0.000 0.822 179 W N -0.177 120.955 121.300 -0.281 0.000 2.539 179 W HA -0.038 4.620 4.660 -0.003 0.000 0.299 179 W C 1.184 177.621 176.519 -0.137 0.000 1.165 179 W CA 0.734 57.900 57.345 -0.298 0.000 1.400 179 W CB -0.245 29.036 29.460 -0.298 0.000 1.123 179 W HN -0.311 nan 8.180 nan 0.000 0.533 180 V N 0.917 120.719 119.914 -0.187 0.000 2.492 180 V HA -0.014 4.105 4.120 -0.003 0.000 0.241 180 V C 2.576 178.529 176.094 -0.236 0.000 1.041 180 V CA 1.944 64.091 62.300 -0.255 0.000 1.057 180 V CB -1.118 30.573 31.823 -0.221 0.000 0.711 180 V HN 0.326 nan 8.190 nan 0.000 0.468 181 G N -0.430 108.270 108.800 -0.167 0.000 2.443 181 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.219 181 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.219 181 G C 1.609 176.394 174.900 -0.191 0.000 1.131 181 G CA 0.660 45.675 45.100 -0.141 0.000 0.775 181 G HN 0.453 nan 8.290 nan 0.000 0.547 182 I N -0.083 120.351 120.570 -0.226 0.000 2.454 182 I HA -0.184 3.985 4.170 -0.003 0.000 0.254 182 I C 2.464 178.437 176.117 -0.239 0.000 1.156 182 I CA 0.830 62.005 61.300 -0.209 0.000 1.433 182 I CB -0.090 37.812 38.000 -0.163 0.000 1.082 182 I HN 0.204 nan 8.210 nan 0.000 0.432 183 H N 0.566 119.439 119.070 -0.328 0.000 2.353 183 H HA -0.161 4.393 4.556 -0.003 0.000 0.298 183 H C 2.220 176.797 175.328 -1.253 0.000 1.103 183 H CA 1.792 57.486 56.048 -0.590 0.000 1.293 183 H CB -0.234 29.127 29.762 -0.668 0.000 1.372 183 H HN 0.475 nan 8.280 nan 0.000 0.501 184 A N 0.556 122.799 122.820 -0.963 0.000 1.970 184 A HA -0.001 4.318 4.320 -0.003 0.000 0.216 184 A C 2.671 180.083 177.584 -0.288 0.000 1.170 184 A CA 0.444 51.972 52.037 -0.849 0.000 0.645 184 A CB -0.495 18.262 19.000 -0.405 0.000 0.816 184 A HN 0.241 nan 8.150 nan 0.000 0.447 185 I N 0.099 120.513 120.570 -0.259 0.000 2.163 185 I HA -0.301 3.867 4.170 -0.003 0.000 0.243 185 I C 2.292 178.288 176.117 -0.203 0.000 1.085 185 I CA 2.045 63.200 61.300 -0.240 0.000 1.347 185 I CB -0.348 37.458 38.000 -0.323 0.000 1.044 185 I HN 0.423 nan 8.210 nan 0.000 0.408 186 D N 0.160 120.348 120.400 -0.354 0.000 2.123 186 D HA -0.231 4.407 4.640 -0.003 0.000 0.196 186 D C 2.017 178.347 176.300 0.050 0.000 0.992 186 D CA 1.455 55.233 54.000 -0.370 0.000 0.833 186 D CB -0.065 40.168 40.800 -0.945 0.000 0.954 186 D HN 0.256 nan 8.370 nan 0.000 0.455 187 W N 0.695 122.009 121.300 0.022 0.000 2.338 187 W HA -0.073 4.586 4.660 -0.003 0.000 0.304 187 W C 2.345 178.978 176.519 0.189 0.000 1.212 187 W CA 0.305 57.762 57.345 0.188 0.000 1.264 187 W CB -1.291 28.265 29.460 0.161 0.000 1.142 187 W HN 0.157 nan 8.180 nan 0.000 0.512 188 I N -0.698 120.088 120.570 0.361 0.000 2.179 188 I HA -0.347 3.821 4.170 -0.003 0.000 0.242 188 I C 2.556 178.817 176.117 0.240 0.000 1.088 188 I CA 2.108 63.553 61.300 0.241 0.000 1.357 188 I CB -0.903 37.201 38.000 0.175 0.000 1.051 188 I HN -0.039 nan 8.210 nan 0.000 0.409 189 H N 0.014 119.235 119.070 0.252 0.000 2.290 189 H HA -0.297 4.257 4.556 -0.003 0.000 0.298 189 H C 1.969 177.421 175.328 0.207 0.000 1.087 189 H CA 2.185 58.386 56.048 0.253 0.000 1.291 189 H CB -0.452 29.395 29.762 0.142 0.000 1.369 189 H HN 0.442 nan 8.280 nan 0.000 0.492 190 W N 1.008 122.227 121.300 -0.136 0.000 2.355 190 W HA -0.154 4.505 4.660 -0.003 0.000 0.309 190 W C 2.122 178.568 176.519 -0.123 0.000 1.206 190 W CA 1.630 58.864 57.345 -0.184 0.000 1.284 190 W CB -0.614 28.804 29.460 -0.070 0.000 1.145 190 W HN 0.271 nan 8.180 nan 0.000 0.502 191 I N 0.594 121.110 120.570 -0.089 0.000 2.286 191 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 191 I C 2.421 178.423 176.117 -0.191 0.000 1.104 191 I CA 2.199 63.329 61.300 -0.283 0.000 1.397 191 I CB -1.562 36.334 38.000 -0.174 0.000 1.072 191 I HN 0.180 nan 8.210 nan 0.000 0.417 192 T N -2.103 112.385 114.554 -0.110 0.000 3.014 192 T HA 0.080 4.429 4.350 -0.003 0.000 0.263 192 T C 1.679 176.310 174.700 -0.115 0.000 1.078 192 T CA 0.754 62.787 62.100 -0.112 0.000 1.135 192 T CB -0.158 68.643 68.868 -0.111 0.000 0.895 192 T HN 0.444 nan 8.240 nan 0.000 0.480 193 G N 1.638 110.358 108.800 -0.133 0.000 2.233 193 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.270 193 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.270 193 G C -0.053 174.814 174.900 -0.055 0.000 1.011 193 G CA 0.686 45.708 45.100 -0.129 0.000 0.762 193 G HN 0.696 nan 8.290 nan 0.000 0.511 194 K N -0.292 120.088 120.400 -0.034 0.000 2.156 194 K HA 0.477 4.795 4.320 -0.003 0.000 0.250 194 K C 0.418 177.068 176.600 0.082 0.000 0.955 194 K CA -0.894 55.387 56.287 -0.011 0.000 0.855 194 K CB 1.300 33.750 32.500 -0.085 0.000 1.101 194 K HN 0.127 nan 8.250 nan 0.000 0.434 195 K N 1.393 121.853 120.400 0.101 0.000 2.382 195 K HA 0.127 4.445 4.320 -0.003 0.000 0.275 195 K C -0.616 176.075 176.600 0.150 0.000 1.009 195 K CA -0.016 56.385 56.287 0.190 0.000 0.970 195 K CB 0.283 32.865 32.500 0.136 0.000 0.934 195 K HN 0.241 nan 8.250 nan 0.000 0.479 196 F N 2.917 122.898 119.950 0.050 0.000 2.427 196 F HA 0.105 4.630 4.527 -0.003 0.000 0.352 196 F C 1.195 177.055 175.800 0.099 0.000 1.100 196 F CA -0.177 57.867 58.000 0.074 0.000 1.191 196 F CB 0.453 39.479 39.000 0.043 0.000 1.128 196 F HN 0.369 nan 8.300 nan 0.000 0.533 197 L N 1.278 122.652 121.223 0.251 0.000 2.500 197 L HA 0.227 4.565 4.340 -0.003 0.000 0.219 197 L C 0.355 177.351 176.870 0.210 0.000 1.057 197 L CA 0.211 55.166 54.840 0.192 0.000 0.854 197 L CB 0.023 42.163 42.059 0.135 0.000 1.078 197 L HN 0.658 nan 8.230 nan 0.000 0.480 198 S N -1.191 114.674 115.700 0.276 0.000 2.567 198 S HA 0.586 5.055 4.470 -0.003 0.000 0.270 198 S C -1.315 173.482 174.600 0.328 0.000 1.152 198 S CA -0.713 57.638 58.200 0.251 0.000 0.835 198 S CB 2.505 65.805 63.200 0.166 0.000 1.115 198 S HN -0.144 nan 8.310 nan 0.000 0.459 199 V N 2.192 122.245 119.914 0.232 0.000 2.760 199 V HA 0.806 4.924 4.120 -0.003 0.000 0.309 199 V C -2.191 173.943 176.094 0.066 0.000 1.077 199 V CA -0.565 61.802 62.300 0.113 0.000 0.910 199 V CB 1.966 33.831 31.823 0.070 0.000 1.008 199 V HN 1.151 nan 8.190 nan 0.000 0.424 200 Y N 5.603 125.822 120.300 -0.136 0.000 2.376 200 Y HA 0.878 5.426 4.550 -0.003 0.000 0.340 200 Y C -0.282 175.522 175.900 -0.160 0.000 0.965 200 Y CA 0.004 58.021 58.100 -0.138 0.000 1.078 200 Y CB 1.785 40.140 38.460 -0.174 0.000 1.193 200 Y HN 1.066 nan 8.280 nan 0.000 0.452 201 A N 3.453 125.789 122.820 -0.805 0.000 2.572 201 A HA 0.809 5.127 4.320 -0.003 0.000 0.295 201 A C -0.972 176.201 177.584 -0.685 0.000 1.072 201 A CA -0.286 51.382 52.037 -0.616 0.000 0.691 201 A CB 1.294 20.062 19.000 -0.387 0.000 1.291 201 A HN 0.898 nan 8.150 nan 0.000 0.404 202 T N -0.905 113.384 114.554 -0.442 0.000 2.906 202 T HA 0.900 5.248 4.350 -0.003 0.000 0.295 202 T C -0.597 174.018 174.700 -0.142 0.000 1.075 202 T CA -0.393 61.520 62.100 -0.312 0.000 1.005 202 T CB 1.435 70.199 68.868 -0.172 0.000 1.136 202 T HN 1.373 nan 8.240 nan 0.000 0.498 203 H N -1.327 117.719 119.070 -0.040 0.000 3.017 203 H HA 0.808 5.362 4.556 -0.003 0.000 0.346 203 H C -1.503 173.845 175.328 0.034 0.000 1.286 203 H CA -1.152 54.902 56.048 0.010 0.000 1.120 203 H CB 1.691 31.470 29.762 0.028 0.000 1.860 203 H HN 0.769 nan 8.280 nan 0.000 0.542 204 S N -0.156 115.653 115.700 0.181 0.000 2.536 204 S HA 0.266 4.734 4.470 -0.003 0.000 0.271 204 S C 0.139 174.772 174.600 0.054 0.000 1.134 204 S CA -0.881 57.380 58.200 0.101 0.000 0.897 204 S CB 1.617 64.882 63.200 0.108 0.000 1.094 204 S HN 0.877 nan 8.310 nan 0.000 0.473 205 R N 3.389 123.903 120.500 0.023 0.000 2.397 205 R HA 0.394 4.732 4.340 -0.003 0.000 0.241 205 R C -0.060 176.252 176.300 0.020 0.000 0.914 205 R CA -0.392 55.721 56.100 0.022 0.000 1.071 205 R CB -0.439 29.858 30.300 -0.005 0.000 1.116 205 R HN 0.462 nan 8.270 nan 0.000 0.524 206 L N 3.378 124.610 121.223 0.015 0.000 2.543 206 L HA -0.026 4.313 4.340 -0.003 0.000 0.285 206 L C 0.128 177.009 176.870 0.019 0.000 1.236 206 L CA 0.372 55.172 54.840 -0.067 0.000 0.871 206 L CB -0.098 41.947 42.059 -0.024 0.000 1.121 206 L HN 0.473 nan 8.230 nan 0.000 0.501 207 H N 2.248 121.345 119.070 0.044 0.000 2.592 207 H HA -0.129 4.425 4.556 -0.003 0.000 0.323 207 H C 0.431 175.795 175.328 0.060 0.000 1.117 207 H CA 0.756 56.832 56.048 0.048 0.000 1.120 207 H CB -1.418 28.372 29.762 0.047 0.000 1.561 207 H HN 0.761 nan 8.280 nan 0.000 0.409 208 N N -1.149 117.617 118.700 0.110 0.000 2.295 208 N HA 0.013 4.751 4.740 -0.003 0.000 0.221 208 N C -0.129 175.501 175.510 0.200 0.000 1.129 208 N CA 0.240 53.362 53.050 0.120 0.000 0.836 208 N CB 0.547 39.084 38.487 0.085 0.000 1.040 208 N HN 0.197 nan 8.380 nan 0.000 0.494 209 S N -0.375 115.421 115.700 0.160 0.000 3.631 209 S HA -0.067 4.401 4.470 -0.003 0.000 0.366 209 S C 1.009 175.642 174.600 0.055 0.000 0.993 209 S CA 0.772 59.058 58.200 0.143 0.000 1.167 209 S CB -1.976 61.338 63.200 0.190 0.000 0.909 209 S HN 1.211 nan 8.310 nan 0.000 0.478 210 G N 0.187 108.985 108.800 -0.004 0.000 2.249 210 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.273 210 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.273 210 G C -0.097 174.671 174.900 -0.221 0.000 1.036 210 G CA 0.760 45.794 45.100 -0.110 0.000 0.824 210 G HN 0.842 nan 8.290 nan 0.000 0.504 211 H N -0.305 118.708 119.070 -0.096 0.000 2.568 211 H HA 0.441 4.995 4.556 -0.003 0.000 0.302 211 H C 1.969 177.228 175.328 -0.115 0.000 1.065 211 H CA 1.036 57.002 56.048 -0.136 0.000 1.140 211 H CB 0.133 29.788 29.762 -0.179 0.000 1.474 211 H HN 1.067 nan 8.280 nan 0.000 0.545 212 G N 1.215 110.004 108.800 -0.018 0.000 2.602 212 G HA2 -0.430 3.528 3.960 -0.003 0.000 0.310 212 G HA3 -0.430 3.528 3.960 -0.003 0.000 0.310 212 G C 1.051 175.950 174.900 -0.001 0.000 1.183 212 G CA 0.579 45.666 45.100 -0.021 0.000 0.979 212 G HN 0.520 nan 8.290 nan 0.000 0.545 213 E N 0.520 120.723 120.200 0.005 0.000 2.489 213 E HA 0.291 4.639 4.350 -0.003 0.000 0.193 213 E C 1.293 177.919 176.600 0.043 0.000 1.057 213 E CA -0.189 56.225 56.400 0.023 0.000 0.866 213 E CB 0.261 29.986 29.700 0.041 0.000 0.916 213 E HN 0.468 nan 8.360 nan 0.000 0.500 214 L N 2.470 123.706 121.223 0.021 0.000 2.462 214 L HA 0.025 4.363 4.340 -0.003 0.000 0.272 214 L C -0.368 176.559 176.870 0.094 0.000 1.166 214 L CA -0.234 54.630 54.840 0.041 0.000 0.880 214 L CB 0.521 42.476 42.059 -0.172 0.000 1.142 214 L HN -0.124 nan 8.230 nan 0.000 0.473 215 E N 2.404 122.701 120.200 0.162 0.000 2.316 215 E HA 0.094 4.442 4.350 -0.003 0.000 0.275 215 E C 0.955 177.691 176.600 0.226 0.000 1.029 215 E CA 0.456 56.923 56.400 0.112 0.000 0.871 215 E CB 1.165 30.872 29.700 0.011 0.000 1.022 215 E HN 0.710 nan 8.360 nan 0.000 0.418 216 T N -1.378 113.285 114.554 0.183 0.000 3.035 216 T HA 0.005 4.354 4.350 -0.003 0.000 0.259 216 T C 0.833 175.658 174.700 0.208 0.000 1.078 216 T CA 0.400 62.638 62.100 0.230 0.000 1.132 216 T CB -0.041 68.934 68.868 0.178 0.000 0.900 216 T HN 0.510 nan 8.240 nan 0.000 0.480 217 T N -0.431 114.220 114.554 0.163 0.000 2.900 217 T HA 0.819 5.167 4.350 -0.003 0.000 0.295 217 T C -1.016 173.767 174.700 0.138 0.000 1.044 217 T CA -0.706 61.473 62.100 0.131 0.000 0.995 217 T CB 2.165 71.100 68.868 0.112 0.000 1.072 217 T HN 0.537 nan 8.240 nan 0.000 0.473 218 A N 1.704 124.586 122.820 0.103 0.000 2.594 218 A HA 0.821 5.139 4.320 -0.003 0.000 0.295 218 A C -1.937 175.669 177.584 0.038 0.000 1.071 218 A CA -0.856 51.236 52.037 0.092 0.000 0.685 218 A CB 1.871 20.939 19.000 0.114 0.000 1.285 218 A HN 1.007 nan 8.150 nan 0.000 0.405 219 L N 1.015 122.236 121.223 -0.002 0.000 2.438 219 L HA 0.750 5.089 4.340 -0.003 0.000 0.270 219 L C -1.152 175.664 176.870 -0.090 0.000 0.972 219 L CA -0.108 54.721 54.840 -0.017 0.000 0.831 219 L CB 1.513 43.578 42.059 0.010 0.000 1.273 219 L HN 0.810 nan 8.230 nan 0.000 0.405 220 C N 3.031 122.274 119.300 -0.096 0.000 2.507 220 C HA 0.578 5.037 4.460 -0.003 0.000 0.319 220 C C -0.525 174.331 174.990 -0.223 0.000 1.208 220 C CA -0.793 58.058 59.018 -0.278 0.000 1.619 220 C CB 1.134 28.609 27.740 -0.443 0.000 2.230 220 C HN 0.891 nan 8.230 nan 0.000 0.492 221 H N 1.278 120.122 119.070 -0.377 0.000 2.800 221 H HA 0.620 5.174 4.556 -0.003 0.000 0.322 221 H C -1.476 173.737 175.328 -0.191 0.000 0.979 221 H CA -0.444 55.519 56.048 -0.142 0.000 1.277 221 H CB 0.412 30.190 29.762 0.026 0.000 1.484 221 H HN 0.568 nan 8.280 nan 0.000 0.512 222 F N 2.774 122.936 119.950 0.353 0.000 2.450 222 F HA 0.342 4.868 4.527 -0.003 0.000 0.332 222 F C 0.390 176.400 175.800 0.349 0.000 1.093 222 F CA -0.592 57.609 58.000 0.334 0.000 1.003 222 F CB 2.229 41.377 39.000 0.246 0.000 1.151 222 F HN 0.374 nan 8.300 nan 0.000 0.474 223 T N 4.778 119.633 114.554 0.501 0.000 2.771 223 T HA 0.636 4.984 4.350 -0.003 0.000 0.281 223 T C -0.473 174.336 174.700 0.181 0.000 0.982 223 T CA -0.459 61.881 62.100 0.401 0.000 0.978 223 T CB 0.936 70.038 68.868 0.390 0.000 0.930 223 T HN 0.101 nan 8.240 nan 0.000 0.447 224 L N 1.791 123.022 121.223 0.012 0.000 2.298 224 L HA 0.504 4.842 4.340 -0.003 0.000 0.268 224 L C 0.819 177.642 176.870 -0.078 0.000 1.010 224 L CA -0.911 53.857 54.840 -0.120 0.000 0.812 224 L CB 0.421 42.306 42.059 -0.289 0.000 1.331 224 L HN 0.600 nan 8.230 nan 0.000 0.450 225 E N 0.583 120.742 120.200 -0.069 0.000 2.436 225 E HA -0.066 4.282 4.350 -0.003 0.000 0.262 225 E C 0.087 176.630 176.600 -0.096 0.000 1.063 225 E CA 0.400 56.769 56.400 -0.051 0.000 0.944 225 E CB -0.014 29.666 29.700 -0.034 0.000 0.950 225 E HN 0.566 nan 8.360 nan 0.000 0.444 226 N N 1.856 120.508 118.700 -0.079 0.000 2.747 226 N HA -0.237 4.501 4.740 -0.003 0.000 0.249 226 N C -1.045 174.359 175.510 -0.177 0.000 1.107 226 N CA 1.349 54.338 53.050 -0.102 0.000 0.707 226 N CB -1.154 37.275 38.487 -0.096 0.000 1.054 226 N HN 0.755 nan 8.380 nan 0.000 0.555 227 E N -2.664 117.412 120.200 -0.206 0.000 2.586 227 E HA -0.244 4.105 4.350 -0.003 0.000 0.259 227 E C -0.654 175.432 176.600 -0.856 0.000 1.107 227 E CA 0.952 57.108 56.400 -0.408 0.000 0.754 227 E CB -1.567 27.991 29.700 -0.236 0.000 1.335 227 E HN 0.285 nan 8.360 nan 0.000 0.411 228 V N 1.416 120.985 119.914 -0.576 0.000 2.488 228 V HA 0.253 4.372 4.120 -0.003 0.000 0.277 228 V C 0.198 175.984 176.094 -0.512 0.000 1.046 228 V CA 0.249 62.229 62.300 -0.533 0.000 0.986 228 V CB 0.190 31.848 31.823 -0.276 0.000 0.989 228 V HN 0.078 nan 8.190 nan 0.000 0.475 229 F N 2.795 122.739 119.950 -0.010 0.000 2.450 229 F HA 0.810 5.335 4.527 -0.002 0.000 0.332 229 F C 0.398 176.183 175.800 -0.024 0.000 1.093 229 F CA -1.045 56.953 58.000 -0.004 0.000 1.003 229 F CB 1.658 40.647 39.000 -0.019 0.000 1.151 229 F HN 0.516 nan 8.300 nan 0.000 0.474 230 A N 1.352 124.296 122.820 0.207 0.000 2.374 230 A HA 0.728 5.046 4.320 -0.003 0.000 0.305 230 A C -0.640 177.077 177.584 0.223 0.000 1.053 230 A CA -0.634 51.513 52.037 0.184 0.000 0.726 230 A CB 1.118 20.207 19.000 0.149 0.000 1.229 230 A HN 0.784 nan 8.150 nan 0.000 0.431 231 S N 1.200 116.986 115.700 0.144 0.000 2.593 231 S HA 0.808 5.276 4.470 -0.003 0.000 0.297 231 S C -0.810 173.909 174.600 0.198 0.000 1.112 231 S CA -0.639 57.627 58.200 0.109 0.000 1.043 231 S CB 1.556 64.771 63.200 0.025 0.000 1.054 231 S HN 1.690 nan 8.310 nan 0.000 0.516 232 L N 1.614 122.940 121.223 0.171 0.000 2.541 232 L HA 0.615 4.954 4.340 -0.003 0.000 0.266 232 L C -0.654 176.272 176.870 0.094 0.000 0.966 232 L CA -0.194 54.755 54.840 0.181 0.000 0.871 232 L CB 1.629 43.869 42.059 0.302 0.000 1.232 232 L HN 0.864 nan 8.230 nan 0.000 0.408 233 S N 5.861 121.608 115.700 0.078 0.000 2.442 233 S HA 0.817 5.285 4.470 -0.003 0.000 0.297 233 S C -0.504 174.109 174.600 0.021 0.000 1.131 233 S CA -0.405 57.825 58.200 0.048 0.000 1.092 233 S CB 0.277 63.507 63.200 0.051 0.000 0.998 233 S HN 0.543 nan 8.310 nan 0.000 0.478 234 I N 4.219 124.794 120.570 0.009 0.000 2.466 234 I HA 0.450 4.618 4.170 -0.003 0.000 0.289 234 I C -1.226 174.882 176.117 -0.014 0.000 1.026 234 I CA -0.654 60.625 61.300 -0.035 0.000 1.078 234 I CB 2.170 40.151 38.000 -0.031 0.000 1.249 234 I HN 0.701 nan 8.210 nan 0.000 0.429 235 D N 3.464 123.833 120.400 -0.052 0.000 2.756 235 D HA 0.252 4.890 4.640 -0.003 0.000 0.226 235 D C -1.121 175.180 176.300 0.003 0.000 1.186 235 D CA -0.553 53.458 54.000 0.018 0.000 0.845 235 D CB 1.101 41.933 40.800 0.054 0.000 1.610 235 D HN 0.435 nan 8.370 nan 0.000 0.465 236 Y N 1.084 121.455 120.300 0.118 0.000 2.867 236 Y HA 0.353 4.901 4.550 -0.003 0.000 0.351 236 Y C 0.273 176.237 175.900 0.106 0.000 1.046 236 Y CA -0.343 57.844 58.100 0.146 0.000 1.520 236 Y CB 0.408 38.952 38.460 0.140 0.000 1.337 236 Y HN 0.297 nan 8.280 nan 0.000 0.525 237 L N 0.280 121.637 121.223 0.224 0.000 3.168 237 L HA 0.266 4.604 4.340 -0.003 0.000 0.277 237 L C 0.466 177.415 176.870 0.130 0.000 1.245 237 L CA -0.205 54.729 54.840 0.157 0.000 1.035 237 L CB 0.371 42.500 42.059 0.117 0.000 1.399 237 L HN 0.095 nan 8.230 nan 0.000 0.580 238 R N 2.504 123.098 120.500 0.156 0.000 2.421 238 R HA 0.162 4.500 4.340 -0.003 0.000 0.305 238 R C -2.239 174.134 176.300 0.122 0.000 1.039 238 R CA -1.201 54.977 56.100 0.130 0.000 1.003 238 R CB 0.471 30.863 30.300 0.153 0.000 0.959 238 R HN -0.114 nan 8.270 nan 0.000 0.427 239 P HA -0.052 nan 4.420 nan 0.000 0.265 239 P C -0.009 177.339 177.300 0.080 0.000 1.193 239 P CA -0.154 62.991 63.100 0.075 0.000 0.765 239 P CB 0.801 32.535 31.700 0.056 0.000 0.823 240 Q N 2.588 122.432 119.800 0.074 0.000 2.217 240 Q HA -0.154 4.184 4.340 -0.003 0.000 0.209 240 Q C 2.095 178.131 176.000 0.060 0.000 0.988 240 Q CA 2.298 58.141 55.803 0.068 0.000 0.878 240 Q CB -1.063 27.706 28.738 0.052 0.000 0.909 240 Q HN 0.716 nan 8.270 nan 0.000 0.424 241 G N -0.020 108.810 108.800 0.051 0.000 2.848 241 G HA2 0.193 4.151 3.960 -0.003 0.000 0.208 241 G HA3 0.193 4.151 3.960 -0.003 0.000 0.208 241 G C 0.480 175.408 174.900 0.047 0.000 1.152 241 G CA 0.433 45.560 45.100 0.044 0.000 0.789 241 G HN 0.410 nan 8.290 nan 0.000 0.531 242 A N 1.102 123.957 122.820 0.058 0.000 2.466 242 A HA 0.465 4.783 4.320 -0.003 0.000 0.238 242 A C -0.268 177.353 177.584 0.062 0.000 1.074 242 A CA -0.645 51.427 52.037 0.059 0.000 0.774 242 A CB 0.725 19.767 19.000 0.071 0.000 1.015 242 A HN 0.164 nan 8.150 nan 0.000 0.498 243 P HA 0.032 nan 4.420 nan 0.000 0.227 243 P C 0.468 177.810 177.300 0.071 0.000 1.161 243 P CA 1.352 64.486 63.100 0.055 0.000 0.788 243 P CB -0.014 31.712 31.700 0.044 0.000 0.822 244 T N -3.343 111.258 114.554 0.080 0.000 2.916 244 T HA 0.339 4.687 4.350 -0.003 0.000 0.292 244 T C 0.834 175.613 174.700 0.131 0.000 1.064 244 T CA -0.446 61.716 62.100 0.104 0.000 1.011 244 T CB 1.135 70.044 68.868 0.068 0.000 1.152 244 T HN 0.106 nan 8.240 nan 0.000 0.510 245 H N -0.374 118.762 119.070 0.110 0.000 2.547 245 H HA 0.292 4.847 4.556 -0.003 0.000 0.272 245 H C -0.099 175.372 175.328 0.239 0.000 0.989 245 H CA 0.579 56.709 56.048 0.138 0.000 1.214 245 H CB 0.122 29.935 29.762 0.085 0.000 1.389 245 H HN 0.716 nan 8.280 nan 0.000 0.577 246 D N -0.742 119.497 120.400 -0.268 0.000 2.661 246 D HA 0.239 4.878 4.640 -0.003 0.000 0.228 246 D C -1.269 175.023 176.300 -0.013 0.000 1.183 246 D CA -0.931 52.998 54.000 -0.118 0.000 0.844 246 D CB 1.762 42.387 40.800 -0.292 0.000 1.555 246 D HN 0.181 nan 8.370 nan 0.000 0.453 247 D N 0.625 121.042 120.400 0.028 0.000 2.586 247 D HA 0.177 4.815 4.640 -0.003 0.000 0.254 247 D C -1.348 174.998 176.300 0.077 0.000 1.248 247 D CA -0.285 53.739 54.000 0.041 0.000 0.843 247 D CB 0.350 41.169 40.800 0.032 0.000 1.332 247 D HN 0.120 nan 8.370 nan 0.000 0.523 248 D N 1.956 122.449 120.400 0.155 0.000 2.351 248 D HA 0.362 5.000 4.640 -0.003 0.000 0.251 248 D C 0.706 177.134 176.300 0.213 0.000 1.137 248 D CA 0.277 54.468 54.000 0.317 0.000 0.879 248 D CB 1.184 42.293 40.800 0.515 0.000 1.181 248 D HN 0.349 nan 8.370 nan 0.000 0.448 252 I N 4.828 125.403 120.570 0.009 0.000 2.382 252 I HA 0.330 4.498 4.170 -0.003 0.000 0.285 252 I C -0.374 175.737 176.117 -0.010 0.000 1.007 252 I CA -0.849 60.447 61.300 -0.006 0.000 1.142 252 I CB 2.021 40.000 38.000 -0.034 0.000 1.289 252 I HN 0.192 nan 8.210 nan 0.000 0.453 253 V N 5.658 125.568 119.914 -0.006 0.000 2.370 253 V HA 0.758 4.876 4.120 -0.003 0.000 0.279 253 V C 0.674 176.755 176.094 -0.022 0.000 1.029 253 V CA -0.328 61.969 62.300 -0.006 0.000 0.870 253 V CB 0.976 32.803 31.823 0.008 0.000 0.984 253 V HN 0.874 nan 8.190 nan 0.000 0.451 254 G N 2.262 111.047 108.800 -0.026 0.000 2.932 254 G HA2 0.493 4.452 3.960 -0.003 0.000 0.283 254 G HA3 0.493 4.452 3.960 -0.003 0.000 0.283 254 G C 0.895 175.778 174.900 -0.028 0.000 1.336 254 G CA 0.294 45.373 45.100 -0.035 0.000 1.056 254 G HN 0.677 nan 8.290 nan 0.000 0.522 255 T N -2.475 112.060 114.554 -0.032 0.000 2.962 255 T HA -0.015 4.333 4.350 -0.003 0.000 0.270 255 T C 1.712 176.399 174.700 -0.021 0.000 1.088 255 T CA 0.914 62.999 62.100 -0.026 0.000 1.127 255 T CB 0.056 68.907 68.868 -0.029 0.000 0.883 255 T HN 0.398 nan 8.240 nan 0.000 0.493 256 R N 0.074 120.560 120.500 -0.023 0.000 2.487 256 R HA 0.476 4.815 4.340 -0.003 0.000 0.272 256 R C 0.776 177.066 176.300 -0.016 0.000 0.928 256 R CA 0.173 56.261 56.100 -0.019 0.000 1.077 256 R CB 1.453 31.739 30.300 -0.024 0.000 1.265 256 R HN 0.486 nan 8.270 nan 0.000 0.537 257 G N 0.361 109.151 108.800 -0.017 0.000 2.495 257 G HA2 0.461 4.420 3.960 -0.003 0.000 0.294 257 G HA3 0.461 4.420 3.960 -0.003 0.000 0.294 257 G C -1.730 173.164 174.900 -0.009 0.000 1.397 257 G CA -0.688 44.406 45.100 -0.011 0.000 0.790 257 G HN -0.032 nan 8.290 nan 0.000 0.486 258 I N 0.341 120.912 120.570 0.001 0.000 2.499 258 I HA 0.446 4.614 4.170 -0.003 0.000 0.288 258 I C -0.627 175.494 176.117 0.007 0.000 1.048 258 I CA -1.021 60.283 61.300 0.007 0.000 1.062 258 I CB 2.285 40.301 38.000 0.027 0.000 1.238 258 I HN 0.212 nan 8.210 nan 0.000 0.426 259 V N 5.846 125.754 119.914 -0.011 0.000 2.435 259 V HA 0.406 4.524 4.120 -0.003 0.000 0.290 259 V C -0.204 175.887 176.094 -0.004 0.000 1.030 259 V CA -0.447 61.840 62.300 -0.022 0.000 0.881 259 V CB 1.880 33.662 31.823 -0.068 0.000 0.983 259 V HN 0.682 nan 8.190 nan 0.000 0.445 260 E N 2.766 122.986 120.200 0.034 0.000 2.222 260 E HA 0.579 4.928 4.350 -0.003 0.000 0.267 260 E C -1.558 175.061 176.600 0.031 0.000 0.884 260 E CA -0.607 55.820 56.400 0.044 0.000 0.764 260 E CB 2.640 32.392 29.700 0.087 0.000 1.169 260 E HN 0.440 nan 8.360 nan 0.000 0.413 261 V N 5.131 125.004 119.914 -0.068 0.000 2.370 261 V HA 0.539 4.658 4.120 -0.003 0.000 0.283 261 V C -0.132 175.908 176.094 -0.089 0.000 1.023 261 V CA -0.528 61.673 62.300 -0.165 0.000 0.857 261 V CB 1.069 32.596 31.823 -0.493 0.000 0.985 261 V HN 0.587 nan 8.190 nan 0.000 0.443 262 I N 3.918 124.475 120.570 -0.022 0.000 2.743 262 I HA 0.430 4.598 4.170 -0.003 0.000 0.292 262 I C -0.070 176.040 176.117 -0.011 0.000 1.343 262 I CA -0.415 60.882 61.300 -0.005 0.000 1.038 262 I CB 2.005 40.016 38.000 0.017 0.000 1.311 262 I HN 0.679 nan 8.210 nan 0.000 0.426 263 N N 5.043 123.713 118.700 -0.050 0.000 2.716 263 N HA -0.223 4.515 4.740 -0.003 0.000 0.250 263 N C -0.090 175.321 175.510 -0.165 0.000 1.033 263 N CA 1.609 54.619 53.050 -0.066 0.000 0.727 263 N CB -0.743 37.744 38.487 -0.001 0.000 0.950 263 N HN 0.812 nan 8.380 nan 0.000 0.541 264 E N -3.408 116.555 120.200 -0.395 0.000 2.971 264 E HA -0.333 4.015 4.350 -0.003 0.000 0.278 264 E C -0.132 176.193 176.600 -0.458 0.000 1.009 264 E CA 1.067 56.957 56.400 -0.850 0.000 0.862 264 E CB -0.762 28.576 29.700 -0.604 0.000 1.436 264 E HN 0.590 nan 8.360 nan 0.000 0.434 265 R N -0.491 119.864 120.500 -0.242 0.000 2.892 265 R HA 0.714 5.052 4.340 -0.003 0.000 0.265 265 R C -0.776 175.397 176.300 -0.213 0.000 1.025 265 R CA -0.840 55.139 56.100 -0.203 0.000 0.982 265 R CB 2.104 32.309 30.300 -0.158 0.000 1.185 265 R HN -0.100 nan 8.270 nan 0.000 0.484 266 V N 2.008 121.668 119.914 -0.424 0.000 2.588 266 V HA 0.540 4.658 4.120 -0.003 0.000 0.304 266 V C -1.227 174.471 176.094 -0.661 0.000 1.042 266 V CA -0.673 61.417 62.300 -0.348 0.000 0.877 266 V CB 1.461 33.132 31.823 -0.252 0.000 0.996 266 V HN 0.499 nan 8.190 nan 0.000 0.425 267 F N 4.555 124.420 119.950 -0.142 0.000 2.551 267 F HA 0.787 5.312 4.527 -0.003 0.000 0.316 267 F C -0.415 175.273 175.800 -0.187 0.000 1.089 267 F CA -0.825 57.054 58.000 -0.200 0.000 0.915 267 F CB 2.019 40.920 39.000 -0.165 0.000 1.186 267 F HN 0.338 nan 8.300 nan 0.000 0.456 268 L N 1.834 123.004 121.223 -0.089 0.000 2.386 268 L HA 0.805 5.143 4.340 -0.003 0.000 0.271 268 L C -0.859 175.973 176.870 -0.062 0.000 0.993 268 L CA -0.014 54.785 54.840 -0.067 0.000 0.819 268 L CB 2.205 44.211 42.059 -0.088 0.000 1.294 268 L HN 0.594 nan 8.230 nan 0.000 0.414 269 T N 3.677 118.240 114.554 0.016 0.000 2.881 269 T HA 0.706 5.055 4.350 -0.003 0.000 0.291 269 T C -1.301 173.418 174.700 0.031 0.000 0.990 269 T CA -0.503 61.638 62.100 0.067 0.000 0.976 269 T CB 1.250 70.211 68.868 0.155 0.000 0.970 269 T HN 0.787 nan 8.240 nan 0.000 0.438 270 D N 0.554 120.967 120.400 0.022 0.000 2.895 270 D HA 0.199 4.837 4.640 -0.003 0.000 0.320 270 D C 1.222 177.528 176.300 0.011 0.000 1.249 270 D CA -0.818 53.187 54.000 0.008 0.000 0.997 270 D CB 0.082 40.877 40.800 -0.009 0.000 1.430 270 D HN 0.458 nan 8.370 nan 0.000 0.558 271 E N 0.143 120.344 120.200 0.002 0.000 2.208 271 E HA -0.301 4.047 4.350 -0.003 0.000 0.202 271 E C 0.998 177.601 176.600 0.005 0.000 1.014 271 E CA 1.317 57.718 56.400 0.002 0.000 0.819 271 E CB -0.417 29.281 29.700 -0.004 0.000 0.735 271 E HN 0.355 nan 8.360 nan 0.000 0.469 272 K N 0.823 121.225 120.400 0.004 0.000 2.404 272 K HA 0.210 4.529 4.320 -0.003 0.000 0.194 272 K C 0.685 177.296 176.600 0.017 0.000 1.023 272 K CA 0.439 56.729 56.287 0.005 0.000 1.094 272 K CB 0.986 33.484 32.500 -0.004 0.000 0.841 272 K HN 0.320 nan 8.250 nan 0.000 0.523 273 G N 1.316 110.135 108.800 0.031 0.000 2.409 273 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.421 273 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.421 273 G C -1.588 173.370 174.900 0.096 0.000 1.259 273 G CA -0.799 44.338 45.100 0.061 0.000 1.011 273 G HN 0.421 nan 8.290 nan 0.000 0.497 274 H N 1.210 120.291 119.070 0.019 0.000 2.459 274 H HA 0.814 5.368 4.556 -0.003 0.000 0.332 274 H C 0.535 175.899 175.328 0.060 0.000 1.094 274 H CA -0.122 55.950 56.048 0.041 0.000 1.224 274 H CB 0.828 30.608 29.762 0.031 0.000 1.449 274 H HN 0.865 nan 8.280 nan 0.000 0.484 275 R N 3.290 123.608 120.500 -0.304 0.000 2.710 275 R HA 0.256 4.594 4.340 -0.003 0.000 0.270 275 R C -1.125 175.034 176.300 -0.235 0.000 1.021 275 R CA -0.985 55.005 56.100 -0.183 0.000 0.889 275 R CB 0.713 30.965 30.300 -0.081 0.000 1.243 275 R HN 0.740 nan 8.270 nan 0.000 0.464 276 E N 0.944 121.040 120.200 -0.173 0.000 2.366 276 E HA 0.323 4.671 4.350 -0.003 0.000 0.266 276 E C -0.909 175.487 176.600 -0.341 0.000 1.051 276 E CA -0.618 55.501 56.400 -0.467 0.000 0.884 276 E CB 1.256 30.689 29.700 -0.446 0.000 1.006 276 E HN 0.344 nan 8.360 nan 0.000 0.417 277 V N 6.465 126.142 119.914 -0.395 0.000 2.459 277 V HA 0.348 4.466 4.120 -0.003 0.000 0.295 277 V C -2.037 173.926 176.094 -0.218 0.000 1.029 277 V CA -1.726 60.425 62.300 -0.248 0.000 0.874 277 V CB 1.384 33.077 31.823 -0.216 0.000 0.985 277 V HN 0.785 nan 8.190 nan 0.000 0.438 278 P HA 0.211 nan 4.420 nan 0.000 0.268 278 P C -0.814 176.427 177.300 -0.099 0.000 1.205 278 P CA -0.085 62.948 63.100 -0.112 0.000 0.771 278 P CB 0.844 32.497 31.700 -0.079 0.000 0.858 279 L N 2.383 123.560 121.223 -0.078 0.000 2.357 279 L HA 0.327 4.665 4.340 -0.003 0.000 0.273 279 L C 1.163 178.016 176.870 -0.028 0.000 1.080 279 L CA -1.197 53.611 54.840 -0.054 0.000 0.803 279 L CB 1.195 43.237 42.059 -0.029 0.000 1.174 279 L HN 0.250 nan 8.230 nan 0.000 0.443 280 V N -0.584 119.318 119.914 -0.020 0.000 3.319 280 V HA 0.227 4.345 4.120 -0.003 0.000 0.303 280 V C 0.280 176.386 176.094 0.020 0.000 1.094 280 V CA -0.741 61.557 62.300 -0.003 0.000 1.106 280 V CB 0.791 32.613 31.823 -0.001 0.000 1.099 280 V HN 0.871 nan 8.190 nan 0.000 0.476 281 E N 1.216 121.434 120.200 0.029 0.000 2.392 281 E HA 0.178 4.526 4.350 -0.003 0.000 0.264 281 E C 0.289 176.931 176.600 0.070 0.000 1.024 281 E CA -0.465 55.962 56.400 0.046 0.000 0.903 281 E CB 0.565 30.290 29.700 0.042 0.000 0.963 281 E HN 0.831 nan 8.360 nan 0.000 0.432 282 K N 1.864 122.316 120.400 0.087 0.000 2.440 282 K HA 0.189 4.508 4.320 -0.003 0.000 0.270 282 K C 0.316 177.001 176.600 0.141 0.000 0.980 282 K CA -0.121 56.239 56.287 0.121 0.000 0.953 282 K CB 0.612 33.189 32.500 0.128 0.000 0.925 282 K HN 0.442 nan 8.250 nan 0.000 0.497 283 G N 0.228 109.156 108.800 0.213 0.000 2.795 283 G HA2 0.315 4.273 3.960 -0.003 0.000 0.267 283 G HA3 0.315 4.273 3.960 -0.003 0.000 0.267 283 G C -1.159 173.867 174.900 0.211 0.000 1.362 283 G CA -0.405 44.862 45.100 0.278 0.000 1.048 283 G HN 0.527 nan 8.290 nan 0.000 0.547 284 Q N -0.593 119.231 119.800 0.039 0.000 2.313 284 Q HA 0.161 4.499 4.340 -0.003 0.000 0.255 284 Q C 0.489 176.140 176.000 -0.582 0.000 0.944 284 Q CA -0.622 55.093 55.803 -0.147 0.000 0.881 284 Q CB 2.478 31.212 28.738 -0.008 0.000 1.375 284 Q HN 0.565 nan 8.270 nan 0.000 0.422 285 I N 3.688 123.718 120.570 -0.899 0.000 2.208 285 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 285 I C 1.266 177.107 176.117 -0.459 0.000 1.097 285 I CA 1.358 61.999 61.300 -1.097 0.000 1.363 285 I CB 0.042 37.647 38.000 -0.659 0.000 1.051 285 I HN 0.656 nan 8.210 nan 0.000 0.413 286 F N 1.807 121.500 119.950 -0.428 0.000 2.206 286 F HA -0.128 4.397 4.527 -0.003 0.000 0.298 286 F C 2.306 177.987 175.800 -0.198 0.000 1.090 286 F CA 1.587 59.327 58.000 -0.433 0.000 1.323 286 F CB -0.315 38.475 39.000 -0.351 0.000 1.028 286 F HN 0.098 nan 8.300 nan 0.000 0.492 287 E N -0.274 119.842 120.200 -0.140 0.000 2.070 287 E HA -0.300 4.048 4.350 -0.003 0.000 0.197 287 E C 1.850 178.332 176.600 -0.195 0.000 1.004 287 E CA 1.652 57.961 56.400 -0.151 0.000 0.805 287 E CB -0.329 29.332 29.700 -0.064 0.000 0.744 287 E HN 0.328 nan 8.360 nan 0.000 0.451 288 D N -0.168 120.120 120.400 -0.186 0.000 2.117 288 D HA -0.172 4.466 4.640 -0.003 0.000 0.197 288 D C 1.597 177.798 176.300 -0.166 0.000 0.987 288 D CA 0.730 54.662 54.000 -0.114 0.000 0.829 288 D CB -0.175 40.624 40.800 -0.002 0.000 0.961 288 D HN 0.095 nan 8.370 nan 0.000 0.460 289 F N 0.551 120.267 119.950 -0.390 0.000 2.134 289 F HA -0.104 4.421 4.527 -0.003 0.000 0.299 289 F C 2.067 177.560 175.800 -0.510 0.000 1.097 289 F CA 1.169 58.914 58.000 -0.424 0.000 1.264 289 F CB -0.127 38.498 39.000 -0.624 0.000 1.001 289 F HN -0.033 nan 8.300 nan 0.000 0.479 290 L N -0.115 120.830 121.223 -0.464 0.000 2.056 290 L HA -0.182 4.157 4.340 -0.003 0.000 0.207 290 L C 2.601 179.259 176.870 -0.354 0.000 1.078 290 L CA 1.270 55.852 54.840 -0.430 0.000 0.749 290 L CB -0.633 41.201 42.059 -0.376 0.000 0.901 290 L HN 0.028 nan 8.230 nan 0.000 0.433 291 R N -0.087 120.235 120.500 -0.296 0.000 2.105 291 R HA -0.230 4.108 4.340 -0.003 0.000 0.239 291 R C 2.181 178.284 176.300 -0.329 0.000 1.135 291 R CA 1.629 57.582 56.100 -0.246 0.000 0.967 291 R CB -0.234 29.962 30.300 -0.173 0.000 0.861 291 R HN 0.333 nan 8.270 nan 0.000 0.442 292 E N 1.012 120.924 120.200 -0.480 0.000 2.047 292 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 292 E C 1.743 177.935 176.600 -0.681 0.000 0.987 292 E CA 1.138 57.141 56.400 -0.662 0.000 0.799 292 E CB 0.007 29.076 29.700 -1.051 0.000 0.752 292 E HN 0.073 nan 8.360 nan 0.000 0.449 293 I N 0.875 121.002 120.570 -0.738 0.000 2.361 293 I HA -0.183 3.985 4.170 -0.003 0.000 0.251 293 I C 1.971 177.889 176.117 -0.332 0.000 1.133 293 I CA 1.379 62.315 61.300 -0.606 0.000 1.413 293 I CB -0.913 36.756 38.000 -0.552 0.000 1.073 293 I HN 0.148 nan 8.210 nan 0.000 0.424 294 R N 0.338 120.673 120.500 -0.275 0.000 2.320 294 R HA 0.180 4.518 4.340 -0.003 0.000 0.211 294 R C 1.332 177.542 176.300 -0.149 0.000 0.931 294 R CA 0.561 56.561 56.100 -0.167 0.000 1.071 294 R CB -0.078 30.140 30.300 -0.137 0.000 1.025 294 R HN 0.446 nan 8.270 nan 0.000 0.495 295 G N 1.274 109.959 108.800 -0.191 0.000 2.187 295 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.261 295 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.261 295 G C 0.609 175.431 174.900 -0.129 0.000 1.000 295 G CA 0.523 45.530 45.100 -0.154 0.000 0.718 295 G HN 0.442 nan 8.290 nan 0.000 0.519 296 Q N -0.746 118.969 119.800 -0.143 0.000 2.425 296 Q HA 0.434 4.772 4.340 -0.003 0.000 0.204 296 Q C 1.360 177.295 176.000 -0.108 0.000 0.933 296 Q CA 0.680 56.417 55.803 -0.110 0.000 0.939 296 Q CB 0.562 29.239 28.738 -0.103 0.000 1.044 296 Q HN 1.049 nan 8.270 nan 0.000 0.513 297 G N -0.278 108.438 108.800 -0.140 0.000 2.313 297 G HA2 0.163 4.121 3.960 -0.003 0.000 0.296 297 G HA3 0.163 4.121 3.960 -0.003 0.000 0.296 297 G C -1.780 173.021 174.900 -0.166 0.000 1.356 297 G CA -0.962 44.066 45.100 -0.120 0.000 0.833 297 G HN -0.217 nan 8.290 nan 0.000 0.552 298 K N -0.274 120.052 120.400 -0.123 0.000 2.159 298 K HA 0.563 4.881 4.320 -0.003 0.000 0.266 298 K C 0.287 176.826 176.600 -0.102 0.000 0.975 298 K CA -0.429 55.775 56.287 -0.137 0.000 0.865 298 K CB 1.716 34.175 32.500 -0.069 0.000 1.087 298 K HN 0.674 nan 8.250 nan 0.000 0.446 302 T N 2.011 116.574 114.554 0.016 0.000 2.918 302 T HA 0.566 4.914 4.350 -0.003 0.000 0.283 302 T C -1.697 172.843 174.700 -0.268 0.000 1.001 302 T CA -1.927 60.161 62.100 -0.021 0.000 1.041 302 T CB 2.200 71.082 68.868 0.024 0.000 1.028 302 T HN 0.333 nan 8.240 nan 0.000 0.511 303 P HA -0.078 nan 4.420 nan 0.000 0.216 303 P C 1.182 178.166 177.300 -0.527 0.000 1.150 303 P CA 1.094 63.555 63.100 -1.066 0.000 0.843 303 P CB 0.078 31.014 31.700 -1.274 0.000 0.787 304 E N -0.587 119.477 120.200 -0.228 0.000 2.047 304 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 304 E C 1.800 178.348 176.600 -0.086 0.000 0.987 304 E CA 1.164 57.520 56.400 -0.073 0.000 0.799 304 E CB -0.990 28.724 29.700 0.024 0.000 0.752 304 E HN 0.233 nan 8.360 nan 0.000 0.449 305 D N -0.028 120.330 120.400 -0.071 0.000 2.116 305 D HA -0.143 4.495 4.640 -0.003 0.000 0.193 305 D C 1.979 178.176 176.300 -0.172 0.000 0.998 305 D CA 1.367 55.307 54.000 -0.099 0.000 0.836 305 D CB -0.415 40.356 40.800 -0.048 0.000 0.951 305 D HN 0.024 nan 8.370 nan 0.000 0.449 306 S N -0.012 115.617 115.700 -0.118 0.000 2.368 306 S HA -0.086 4.382 4.470 -0.003 0.000 0.225 306 S C 2.196 176.805 174.600 0.016 0.000 1.030 306 S CA 0.508 58.712 58.200 0.006 0.000 0.999 306 S CB -0.108 63.098 63.200 0.009 0.000 0.844 306 S HN 0.256 nan 8.310 nan 0.000 0.459 307 I N 0.776 121.341 120.570 -0.010 0.000 2.163 307 I HA -0.150 4.018 4.170 -0.003 0.000 0.240 307 I C 2.285 178.360 176.117 -0.069 0.000 1.081 307 I CA 0.730 62.033 61.300 0.005 0.000 1.353 307 I CB -0.312 37.713 38.000 0.041 0.000 1.054 307 I HN 0.229 nan 8.210 nan 0.000 0.407 308 L N 0.814 121.955 121.223 -0.137 0.000 2.012 308 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 308 L C 2.741 179.421 176.870 -0.318 0.000 1.073 308 L CA 2.655 57.356 54.840 -0.231 0.000 0.748 308 L CB -1.095 40.759 42.059 -0.341 0.000 0.891 308 L HN 0.472 nan 8.230 nan 0.000 0.431 309 T N -5.649 108.696 114.554 -0.348 0.000 2.867 309 T HA -0.133 4.215 4.350 -0.003 0.000 0.268 309 T C 1.781 176.349 174.700 -0.221 0.000 1.057 309 T CA 1.551 63.428 62.100 -0.372 0.000 1.136 309 T CB -0.949 67.656 68.868 -0.438 0.000 0.874 309 T HN 0.326 nan 8.240 nan 0.000 0.466 310 T N 1.616 116.094 114.554 -0.127 0.000 2.777 310 T HA -0.041 4.307 4.350 -0.003 0.000 0.266 310 T C 1.804 176.428 174.700 -0.127 0.000 1.040 310 T CA 1.396 63.430 62.100 -0.109 0.000 1.141 310 T CB -0.325 68.496 68.868 -0.079 0.000 0.868 310 T HN 0.601 nan 8.240 nan 0.000 0.444 311 E N 0.636 120.778 120.200 -0.097 0.000 2.049 311 E HA -0.157 4.191 4.350 -0.003 0.000 0.198 311 E C 2.143 178.727 176.600 -0.027 0.000 1.007 311 E CA 1.292 57.679 56.400 -0.022 0.000 0.809 311 E CB -0.253 29.451 29.700 0.008 0.000 0.749 311 E HN 0.482 nan 8.360 nan 0.000 0.450 312 I N 1.035 121.516 120.570 -0.148 0.000 2.208 312 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 312 I C 2.627 178.718 176.117 -0.044 0.000 1.097 312 I CA 1.193 62.396 61.300 -0.162 0.000 1.363 312 I CB -0.363 37.306 38.000 -0.551 0.000 1.051 312 I HN 0.178 nan 8.210 nan 0.000 0.413 313 A N 0.924 123.684 122.820 -0.101 0.000 1.877 313 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 313 A C 2.313 179.856 177.584 -0.067 0.000 1.186 313 A CA 1.450 53.452 52.037 -0.059 0.000 0.620 313 A CB -0.912 18.026 19.000 -0.102 0.000 0.822 313 A HN 0.391 nan 8.150 nan 0.000 0.443 314 L N -1.281 119.851 121.223 -0.152 0.000 2.083 314 L HA -0.203 4.135 4.340 -0.003 0.000 0.209 314 L C 2.597 179.438 176.870 -0.048 0.000 1.083 314 L CA 1.766 56.425 54.840 -0.301 0.000 0.752 314 L CB -0.437 41.120 42.059 -0.836 0.000 0.899 314 L HN 0.301 nan 8.230 nan 0.000 0.433 315 K N 0.181 120.677 120.400 0.159 0.000 2.057 315 K HA -0.104 4.215 4.320 -0.003 0.000 0.207 315 K C 2.186 178.867 176.600 0.136 0.000 1.049 315 K CA 1.400 57.849 56.287 0.271 0.000 0.931 315 K CB -0.287 32.353 32.500 0.235 0.000 0.714 315 K HN 0.267 nan 8.250 nan 0.000 0.440 316 A N 0.695 123.570 122.820 0.092 0.000 1.898 316 A HA -0.176 4.143 4.320 -0.003 0.000 0.216 316 A C 2.102 179.649 177.584 -0.061 0.000 1.181 316 A CA 1.592 53.633 52.037 0.005 0.000 0.620 316 A CB -0.463 18.563 19.000 0.043 0.000 0.819 316 A HN 0.254 nan 8.150 nan 0.000 0.442 317 R N -0.829 119.656 120.500 -0.026 0.000 2.081 317 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 317 R C 2.044 178.331 176.300 -0.022 0.000 1.131 317 R CA 1.562 57.645 56.100 -0.029 0.000 0.960 317 R CB -0.420 29.885 30.300 0.009 0.000 0.856 317 R HN 0.425 nan 8.270 nan 0.000 0.436 318 L N 0.627 121.881 121.223 0.051 0.000 2.013 318 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 318 L C 2.393 179.271 176.870 0.012 0.000 1.073 318 L CA 2.323 57.221 54.840 0.096 0.000 0.753 318 L CB -0.850 41.347 42.059 0.230 0.000 0.890 318 L HN 0.179 nan 8.230 nan 0.000 0.432 319 S N -0.932 114.750 115.700 -0.029 0.000 2.359 319 S HA -0.212 4.256 4.470 -0.003 0.000 0.224 319 S C 2.144 176.623 174.600 -0.202 0.000 1.035 319 S CA 1.400 59.544 58.200 -0.093 0.000 1.018 319 S CB -0.552 62.575 63.200 -0.122 0.000 0.876 319 S HN 0.633 nan 8.310 nan 0.000 0.448 320 A N 0.951 123.578 122.820 -0.321 0.000 1.972 320 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 320 A C 1.808 179.170 177.584 -0.369 0.000 1.169 320 A CA 1.783 53.500 52.037 -0.534 0.000 0.635 320 A CB -0.657 17.732 19.000 -1.019 0.000 0.810 320 A HN 0.583 nan 8.150 nan 0.000 0.446 321 D N -1.061 119.247 120.400 -0.154 0.000 2.323 321 D HA -0.035 4.603 4.640 -0.003 0.000 0.209 321 D C 1.830 178.146 176.300 0.027 0.000 0.973 321 D CA 1.697 55.721 54.000 0.039 0.000 0.874 321 D CB 0.049 40.907 40.800 0.097 0.000 0.930 321 D HN 0.653 nan 8.370 nan 0.000 0.521 322 T N -4.756 109.795 114.554 -0.006 0.000 2.959 322 T HA 0.348 4.696 4.350 -0.003 0.000 0.254 322 T C 1.676 176.387 174.700 0.019 0.000 1.003 322 T CA 0.578 62.688 62.100 0.017 0.000 0.950 322 T CB 1.003 69.886 68.868 0.026 0.000 1.090 322 T HN 0.082 nan 8.240 nan 0.000 0.503 323 G N 1.516 110.314 108.800 -0.003 0.000 2.159 323 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.256 323 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.256 323 G C -0.197 174.784 174.900 0.135 0.000 0.977 323 G CA -0.003 45.128 45.100 0.051 0.000 0.652 323 G HN 0.649 nan 8.290 nan 0.000 0.531 324 Q N -0.309 119.546 119.800 0.093 0.000 2.266 324 Q HA 0.627 4.965 4.340 -0.003 0.000 0.261 324 Q C 0.773 176.870 176.000 0.161 0.000 0.985 324 Q CA -0.908 54.963 55.803 0.113 0.000 0.873 324 Q CB 1.565 30.338 28.738 0.058 0.000 1.306 324 Q HN 0.430 nan 8.270 nan 0.000 0.447 325 I N 1.161 121.830 120.570 0.164 0.000 2.683 325 I HA 0.002 4.170 4.170 -0.003 0.000 0.286 325 I C -0.029 176.139 176.117 0.085 0.000 1.175 325 I CA 0.070 61.453 61.300 0.139 0.000 1.429 325 I CB 0.310 38.339 38.000 0.049 0.000 1.371 325 I HN 0.095 nan 8.210 nan 0.000 0.569 326 V N 7.759 127.726 119.914 0.088 0.000 2.417 326 V HA 0.352 4.470 4.120 -0.003 0.000 0.291 326 V C 0.150 176.299 176.094 0.091 0.000 1.024 326 V CA -0.682 61.662 62.300 0.074 0.000 0.861 326 V CB 1.628 33.497 31.823 0.078 0.000 0.985 326 V HN 0.446 nan 8.190 nan 0.000 0.436 327 L N 5.968 127.232 121.223 0.069 0.000 2.349 327 L HA 0.516 4.854 4.340 -0.003 0.000 0.275 327 L C -0.185 176.737 176.870 0.087 0.000 1.115 327 L CA 0.085 54.973 54.840 0.079 0.000 0.820 327 L CB 1.009 43.099 42.059 0.053 0.000 1.135 327 L HN 0.493 nan 8.230 nan 0.000 0.445 328 I N 0.000 120.643 120.570 0.122 0.000 2.984 328 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 328 I CA 0.000 61.373 61.300 0.122 0.000 1.566 328 I CB 0.000 38.110 38.000 0.183 0.000 1.214 328 I HN 0.000 nan 8.210 nan 0.000 0.494