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_E 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 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 L N 3.206 124.466 121.223 0.061 0.000 2.385 2 L HA 0.611 4.948 4.340 -0.006 0.000 0.273 2 L C -0.359 176.576 176.870 0.108 0.000 0.990 2 L CA -0.716 54.177 54.840 0.088 0.000 0.821 2 L CB 2.086 44.199 42.059 0.091 0.000 1.279 2 L HN 0.577 nan 8.230 nan 0.000 0.412 3 K N 3.627 124.095 120.400 0.114 0.000 2.240 3 K HA 0.648 4.964 4.320 -0.006 0.000 0.271 3 K C -1.132 175.550 176.600 0.137 0.000 1.018 3 K CA -0.340 56.014 56.287 0.111 0.000 0.874 3 K CB 0.975 33.531 32.500 0.092 0.000 1.098 3 K HN 0.467 nan 8.250 nan 0.000 0.458 4 I N 4.266 124.916 120.570 0.133 0.000 2.406 4 I HA 0.288 4.455 4.170 -0.006 0.000 0.290 4 I C -0.677 175.501 176.117 0.101 0.000 0.999 4 I CA -0.881 60.505 61.300 0.144 0.000 1.124 4 I CB 1.738 39.834 38.000 0.161 0.000 1.289 4 I HN 0.585 nan 8.210 nan 0.000 0.441 5 C N 5.789 125.143 119.300 0.089 0.000 2.382 5 C HA 0.606 5.063 4.460 -0.006 0.000 0.327 5 C C 0.210 175.220 174.990 0.033 0.000 1.250 5 C CA -0.588 58.463 59.018 0.055 0.000 1.707 5 C CB 1.581 29.340 27.740 0.032 0.000 2.272 5 C HN 0.450 nan 8.230 nan 0.000 0.506 6 V N 5.108 125.029 119.914 0.012 0.000 2.370 6 V HA 0.440 4.557 4.120 -0.006 0.000 0.283 6 V C -0.083 175.985 176.094 -0.043 0.000 1.023 6 V CA -0.145 62.143 62.300 -0.020 0.000 0.857 6 V CB 1.182 32.977 31.823 -0.048 0.000 0.985 6 V HN 0.669 nan 8.190 nan 0.000 0.443 7 I N 4.697 125.215 120.570 -0.085 0.000 2.330 7 I HA 0.744 4.911 4.170 -0.006 0.000 0.289 7 I C 0.714 176.754 176.117 -0.129 0.000 1.001 7 I CA -0.168 61.050 61.300 -0.138 0.000 1.193 7 I CB 1.208 39.027 38.000 -0.302 0.000 1.345 7 I HN 0.866 nan 8.210 nan 0.000 0.461 8 G N 3.855 112.594 108.800 -0.102 0.000 2.663 8 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.686 8 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.686 8 G C -0.198 174.658 174.900 -0.074 0.000 1.246 8 G CA -0.201 44.848 45.100 -0.085 0.000 0.795 8 G HN 0.614 nan 8.290 nan 0.000 0.627 9 S N -0.599 115.080 115.700 -0.035 0.000 2.809 9 S HA 0.526 4.993 4.470 -0.006 0.000 0.248 9 S C 1.275 175.999 174.600 0.207 0.000 1.071 9 S CA 0.805 58.999 58.200 -0.010 0.000 1.059 9 S CB -0.092 63.048 63.200 -0.100 0.000 0.923 9 S HN 1.098 nan 8.310 nan 0.000 0.516 10 S N 0.374 116.195 115.700 0.201 0.000 2.578 10 S HA 0.459 4.926 4.470 -0.006 0.000 0.231 10 S C 0.744 175.556 174.600 0.353 0.000 0.994 10 S CA -0.033 58.327 58.200 0.267 0.000 0.956 10 S CB 0.920 64.224 63.200 0.173 0.000 0.870 10 S HN 0.666 nan 8.310 nan 0.000 0.494 11 G N 0.099 109.069 108.800 0.283 0.000 3.247 11 G HA2 0.462 4.419 3.960 -0.006 0.000 0.226 11 G HA3 0.462 4.419 3.960 -0.006 0.000 0.226 11 G C -1.402 173.438 174.900 -0.100 0.000 1.220 11 G CA -0.739 44.451 45.100 0.150 0.000 0.875 11 G HN 0.401 nan 8.290 nan 0.000 0.606 12 H N 0.970 120.072 119.070 0.054 0.000 2.652 12 H HA 0.232 4.784 4.556 -0.006 0.000 0.233 12 H C 0.998 176.226 175.328 -0.167 0.000 1.762 12 H CA -0.458 55.446 56.048 -0.240 0.000 1.285 12 H CB -0.226 29.337 29.762 -0.332 0.000 1.668 12 H HN 0.405 nan 8.280 nan 0.000 0.550 13 F N -0.127 119.852 119.950 0.048 0.000 2.186 13 F HA -0.066 4.458 4.527 -0.005 0.000 0.299 13 F C 1.878 177.696 175.800 0.030 0.000 1.090 13 F CA 0.412 58.437 58.000 0.042 0.000 1.307 13 F CB -0.264 38.739 39.000 0.005 0.000 1.019 13 F HN 0.100 nan 8.300 nan 0.000 0.489 14 R N -0.424 119.849 120.500 -0.379 0.000 2.170 14 R HA -0.221 4.116 4.340 -0.006 0.000 0.242 14 R C 1.895 178.182 176.300 -0.022 0.000 1.145 14 R CA 1.721 57.706 56.100 -0.192 0.000 0.984 14 R CB -1.074 29.001 30.300 -0.375 0.000 0.869 14 R HN 0.313 nan 8.270 nan 0.000 0.455 15 Y N 0.993 121.308 120.300 0.023 0.000 2.114 15 Y HA -0.243 4.303 4.550 -0.007 0.000 0.282 15 Y C 2.649 178.530 175.900 -0.032 0.000 1.165 15 Y CA 0.982 59.131 58.100 0.083 0.000 1.148 15 Y CB -0.832 37.782 38.460 0.257 0.000 0.972 15 Y HN 0.122 nan 8.280 nan 0.000 0.504 16 A N -0.227 122.594 122.820 0.002 0.000 1.872 16 A HA -0.093 4.223 4.320 -0.006 0.000 0.214 16 A C 2.354 179.697 177.584 -0.402 0.000 1.187 16 A CA 1.315 52.906 52.037 -0.743 0.000 0.614 16 A CB -1.038 17.461 19.000 -0.834 0.000 0.826 16 A HN 0.421 nan 8.150 nan 0.000 0.442 17 L N -0.684 120.479 121.223 -0.100 0.000 2.042 17 L HA -0.197 4.140 4.340 -0.006 0.000 0.210 17 L C 2.170 179.064 176.870 0.040 0.000 1.076 17 L CA 1.695 56.538 54.840 0.004 0.000 0.749 17 L CB -0.638 41.478 42.059 0.096 0.000 0.893 17 L HN 0.471 nan 8.230 nan 0.000 0.432 18 E N -0.466 119.767 120.200 0.056 0.000 2.489 18 E HA -0.004 4.342 4.350 -0.006 0.000 0.193 18 E C 1.668 178.327 176.600 0.098 0.000 1.057 18 E CA 0.287 56.733 56.400 0.076 0.000 0.866 18 E CB 0.214 29.962 29.700 0.079 0.000 0.916 18 E HN 0.455 nan 8.360 nan 0.000 0.500 19 G N 0.419 109.301 108.800 0.137 0.000 3.277 19 G HA2 0.144 4.100 3.960 -0.006 0.000 0.243 19 G HA3 0.144 4.100 3.960 -0.006 0.000 0.243 19 G C 0.363 175.433 174.900 0.283 0.000 1.107 19 G CA -0.351 44.886 45.100 0.227 0.000 0.771 19 G HN 0.014 nan 8.290 nan 0.000 0.544 20 L N 2.048 123.396 121.223 0.208 0.000 2.410 20 L HA 0.295 4.632 4.340 -0.006 0.000 0.273 20 L C 0.467 177.405 176.870 0.112 0.000 1.152 20 L CA -0.587 54.362 54.840 0.182 0.000 0.855 20 L CB 0.854 42.986 42.059 0.121 0.000 1.129 20 L HN 0.315 nan 8.230 nan 0.000 0.463 21 D N 0.695 121.152 120.400 0.094 0.000 2.538 21 D HA 0.199 4.835 4.640 -0.006 0.000 0.262 21 D C 0.471 176.802 176.300 0.052 0.000 1.186 21 D CA -0.516 53.517 54.000 0.055 0.000 1.090 21 D CB 0.535 41.352 40.800 0.028 0.000 1.187 21 D HN 0.397 nan 8.370 nan 0.000 0.614 22 E N -0.889 119.332 120.200 0.036 0.000 2.190 22 E HA 0.004 4.350 4.350 -0.006 0.000 0.191 22 E C 1.020 177.642 176.600 0.036 0.000 0.978 22 E CA 0.524 56.945 56.400 0.034 0.000 0.839 22 E CB 0.016 29.731 29.700 0.024 0.000 0.787 22 E HN 0.362 nan 8.360 nan 0.000 0.473 23 E N 0.087 120.305 120.200 0.031 0.000 2.438 23 E HA 0.017 4.364 4.350 -0.006 0.000 0.192 23 E C -0.292 176.339 176.600 0.051 0.000 1.110 23 E CA 0.146 56.565 56.400 0.031 0.000 0.893 23 E CB -0.519 29.189 29.700 0.014 0.000 0.990 23 E HN 0.147 nan 8.360 nan 0.000 0.490 24 C N 0.725 120.066 119.300 0.068 0.000 2.626 24 C HA 0.690 5.146 4.460 -0.006 0.000 0.310 24 C C 0.046 175.091 174.990 0.090 0.000 1.191 24 C CA -0.899 58.178 59.018 0.100 0.000 1.517 24 C CB 1.408 29.235 27.740 0.146 0.000 2.102 24 C HN 0.335 nan 8.230 nan 0.000 0.479 25 S N 1.515 117.272 115.700 0.094 0.000 2.537 25 S HA 0.692 5.159 4.470 -0.006 0.000 0.270 25 S C -1.233 173.417 174.600 0.083 0.000 1.142 25 S CA -0.624 57.624 58.200 0.080 0.000 0.870 25 S CB 0.560 63.799 63.200 0.064 0.000 1.112 25 S HN 0.583 nan 8.310 nan 0.000 0.466 26 I N 3.295 123.907 120.570 0.070 0.000 2.363 26 I HA 0.202 4.368 4.170 -0.006 0.000 0.292 26 I C 1.689 177.847 176.117 0.069 0.000 1.075 26 I CA -0.276 61.063 61.300 0.065 0.000 1.333 26 I CB 1.079 39.104 38.000 0.043 0.000 1.415 26 I HN 1.015 nan 8.210 nan 0.000 0.502 27 T N 1.288 115.893 114.554 0.084 0.000 3.051 27 T HA 0.253 4.599 4.350 -0.006 0.000 0.255 27 T C 0.752 175.536 174.700 0.140 0.000 1.085 27 T CA 0.148 62.308 62.100 0.099 0.000 1.109 27 T CB 0.359 69.288 68.868 0.101 0.000 0.921 27 T HN 0.657 nan 8.240 nan 0.000 0.488 28 G N 1.348 110.235 108.800 0.145 0.000 2.766 28 G HA2 0.585 4.541 3.960 -0.006 0.000 0.297 28 G HA3 0.585 4.541 3.960 -0.006 0.000 0.297 28 G C -1.445 173.549 174.900 0.157 0.000 1.431 28 G CA -1.154 44.083 45.100 0.229 0.000 1.042 28 G HN 0.683 nan 8.290 nan 0.000 0.542 29 I N -0.488 120.192 120.570 0.183 0.000 2.498 29 I HA 0.934 5.101 4.170 -0.006 0.000 0.290 29 I C -0.170 176.043 176.117 0.159 0.000 1.032 29 I CA -1.229 60.131 61.300 0.101 0.000 1.073 29 I CB 2.359 40.369 38.000 0.017 0.000 1.251 29 I HN 0.747 nan 8.210 nan 0.000 0.426 30 A N 6.185 129.075 122.820 0.116 0.000 2.475 30 A HA 0.952 5.268 4.320 -0.006 0.000 0.301 30 A C -2.923 174.716 177.584 0.092 0.000 1.059 30 A CA -1.687 50.446 52.037 0.160 0.000 0.710 30 A CB 1.573 20.715 19.000 0.237 0.000 1.288 30 A HN 0.593 nan 8.150 nan 0.000 0.408 31 P HA 0.209 nan 4.420 nan 0.000 0.272 31 P C 0.788 178.146 177.300 0.097 0.000 1.240 31 P CA 0.319 63.455 63.100 0.060 0.000 0.791 31 P CB 0.909 32.645 31.700 0.061 0.000 0.978 32 G N 0.172 108.971 108.800 -0.001 0.000 2.459 32 G HA2 0.180 4.137 3.960 -0.006 0.000 0.213 32 G HA3 0.180 4.137 3.960 -0.006 0.000 0.213 32 G C 0.291 175.263 174.900 0.119 0.000 1.155 32 G CA 0.496 45.574 45.100 -0.037 0.000 0.811 32 G HN 0.569 nan 8.290 nan 0.000 0.534 33 V N -4.085 115.862 119.914 0.055 0.000 2.962 33 V HA 0.577 4.693 4.120 -0.006 0.000 0.313 33 V C -1.771 174.359 176.094 0.059 0.000 1.099 33 V CA -2.106 60.235 62.300 0.069 0.000 0.971 33 V CB 1.734 33.556 31.823 -0.002 0.000 1.028 33 V HN -0.061 nan 8.190 nan 0.000 0.430 34 P HA -0.301 nan 4.420 nan 0.000 0.214 34 P C 1.294 178.612 177.300 0.029 0.000 1.099 34 P CA 2.529 65.655 63.100 0.042 0.000 0.976 34 P CB -0.025 31.691 31.700 0.028 0.000 0.774 35 E N 0.531 120.742 120.200 0.018 0.000 2.511 35 E HA -0.114 4.232 4.350 -0.006 0.000 0.196 35 E C 0.497 177.107 176.600 0.015 0.000 1.066 35 E CA 0.184 56.593 56.400 0.015 0.000 0.871 35 E CB -0.814 28.894 29.700 0.013 0.000 0.863 35 E HN 0.436 nan 8.360 nan 0.000 0.520 36 E N 2.106 122.311 120.200 0.010 0.000 2.493 36 E HA -0.085 4.262 4.350 -0.006 0.000 0.255 36 E C -0.261 176.348 176.600 0.014 0.000 0.999 36 E CA -0.223 56.180 56.400 0.005 0.000 0.934 36 E CB 0.296 29.980 29.700 -0.026 0.000 0.940 36 E HN 0.017 nan 8.360 nan 0.000 0.473 37 D N 4.646 125.063 120.400 0.028 0.000 2.450 37 D HA -0.046 4.591 4.640 -0.006 0.000 0.247 37 D C 0.341 176.648 176.300 0.012 0.000 1.162 37 D CA 0.452 54.466 54.000 0.023 0.000 0.879 37 D CB 0.729 41.550 40.800 0.034 0.000 1.163 37 D HN 0.565 nan 8.370 nan 0.000 0.472 38 L N 2.746 123.965 121.223 -0.007 0.000 2.966 38 L HA -0.031 4.305 4.340 -0.006 0.000 0.262 38 L C 2.300 179.140 176.870 -0.050 0.000 1.165 38 L CA -0.089 54.726 54.840 -0.042 0.000 0.978 38 L CB 0.178 42.209 42.059 -0.047 0.000 1.337 38 L HN 0.353 nan 8.230 nan 0.000 0.563 39 S N -0.003 115.688 115.700 -0.015 0.000 2.419 39 S HA -0.219 4.248 4.470 -0.006 0.000 0.235 39 S C 1.778 176.383 174.600 0.008 0.000 1.019 39 S CA 1.085 59.281 58.200 -0.006 0.000 0.982 39 S CB -0.204 63.000 63.200 0.006 0.000 0.789 39 S HN 0.419 nan 8.310 nan 0.000 0.490 40 K N 0.566 120.987 120.400 0.036 0.000 2.062 40 K HA 0.142 4.459 4.320 -0.006 0.000 0.205 40 K C 2.073 178.729 176.600 0.092 0.000 1.051 40 K CA 1.083 57.449 56.287 0.132 0.000 0.941 40 K CB -0.384 32.269 32.500 0.255 0.000 0.719 40 K HN 0.300 nan 8.250 nan 0.000 0.440 41 L N 1.794 122.865 121.223 -0.254 0.000 2.217 41 L HA -0.094 4.242 4.340 -0.006 0.000 0.211 41 L C 1.650 178.374 176.870 -0.243 0.000 1.107 41 L CA 1.675 56.133 54.840 -0.637 0.000 0.783 41 L CB -0.047 41.533 42.059 -0.798 0.000 0.919 41 L HN 0.117 nan 8.230 nan 0.000 0.442 42 E N -0.812 119.316 120.200 -0.121 0.000 2.122 42 E HA -0.140 4.206 4.350 -0.006 0.000 0.190 42 E C 2.022 178.612 176.600 -0.016 0.000 0.977 42 E CA 0.590 56.955 56.400 -0.059 0.000 0.820 42 E CB 0.024 29.698 29.700 -0.043 0.000 0.770 42 E HN 0.442 nan 8.360 nan 0.000 0.462 43 K N 0.754 121.159 120.400 0.008 0.000 2.063 43 K HA -0.157 4.160 4.320 -0.006 0.000 0.208 43 K C 2.136 178.764 176.600 0.047 0.000 1.048 43 K CA 1.279 57.586 56.287 0.032 0.000 0.928 43 K CB -0.117 32.413 32.500 0.051 0.000 0.713 43 K HN 0.039 nan 8.250 nan 0.000 0.442 44 A N 1.597 124.458 122.820 0.069 0.000 1.897 44 A HA -0.102 4.215 4.320 -0.006 0.000 0.215 44 A C 2.161 179.784 177.584 0.065 0.000 1.181 44 A CA 1.261 53.365 52.037 0.112 0.000 0.620 44 A CB -0.605 18.556 19.000 0.268 0.000 0.821 44 A HN 0.405 nan 8.150 nan 0.000 0.443 45 I N -1.407 119.174 120.570 0.018 0.000 2.353 45 I HA -0.121 4.045 4.170 -0.006 0.000 0.248 45 I C 2.389 178.516 176.117 0.018 0.000 1.119 45 I CA 1.784 63.091 61.300 0.011 0.000 1.417 45 I CB -0.558 37.432 38.000 -0.017 0.000 1.078 45 I HN 0.290 nan 8.210 nan 0.000 0.421 46 S N 0.449 116.158 115.700 0.015 0.000 2.387 46 S HA -0.038 4.429 4.470 -0.006 0.000 0.226 46 S C 1.013 175.627 174.600 0.023 0.000 1.026 46 S CA 0.121 58.330 58.200 0.016 0.000 0.972 46 S CB -0.590 62.617 63.200 0.011 0.000 0.814 46 S HN 0.602 nan 8.310 nan 0.000 0.477 50 I N 0.891 121.476 120.570 0.024 0.000 2.412 50 I HA 0.416 4.583 4.170 -0.006 0.000 0.296 50 I C -0.532 175.597 176.117 0.019 0.000 0.987 50 I CA -0.676 60.639 61.300 0.025 0.000 1.180 50 I CB 0.886 38.904 38.000 0.031 0.000 1.340 50 I HN 0.015 nan 8.210 nan 0.000 0.455 51 K N 8.878 129.290 120.400 0.020 0.000 2.449 51 K HA 0.583 4.900 4.320 -0.006 0.000 0.257 51 K C -2.668 173.945 176.600 0.020 0.000 0.989 51 K CA -1.293 55.003 56.287 0.015 0.000 0.916 51 K CB 1.006 33.512 32.500 0.010 0.000 1.136 51 K HN 0.315 nan 8.250 nan 0.000 0.439 52 P HA 0.300 nan 4.420 nan 0.000 0.289 52 P C -1.564 175.751 177.300 0.025 0.000 1.302 52 P CA -0.926 62.197 63.100 0.039 0.000 0.923 52 P CB 1.267 32.997 31.700 0.049 0.000 1.238 53 K N 1.471 121.894 120.400 0.039 0.000 2.338 53 K HA 0.089 4.405 4.320 -0.006 0.000 0.290 53 K C 0.236 176.810 176.600 -0.044 0.000 1.069 53 K CA -0.326 55.926 56.287 -0.057 0.000 0.941 53 K CB 0.129 32.549 32.500 -0.134 0.000 1.023 53 K HN 0.304 nan 8.250 nan 0.000 0.477 54 K N 4.988 125.346 120.400 -0.070 0.000 2.336 54 K HA 0.019 4.335 4.320 -0.006 0.000 0.290 54 K C -1.069 175.489 176.600 -0.071 0.000 1.067 54 K CA -0.139 56.141 56.287 -0.011 0.000 0.962 54 K CB 0.229 32.719 32.500 -0.017 0.000 1.008 54 K HN 0.371 nan 8.250 nan 0.000 0.467 55 Y N 2.578 122.899 120.300 0.035 0.000 2.316 55 Y HA 0.086 4.632 4.550 -0.006 0.000 0.324 55 Y C 1.259 177.189 175.900 0.050 0.000 1.267 55 Y CA -0.325 57.804 58.100 0.048 0.000 1.311 55 Y CB 0.977 39.483 38.460 0.076 0.000 1.267 55 Y HN 0.643 nan 8.280 nan 0.000 0.516 56 N N 0.124 118.947 118.700 0.206 0.000 2.368 56 N HA -0.025 4.712 4.740 -0.006 0.000 0.178 56 N C -0.544 175.061 175.510 0.157 0.000 1.076 56 N CA 0.380 53.511 53.050 0.136 0.000 0.889 56 N CB 0.332 38.861 38.487 0.070 0.000 1.040 56 N HN 0.564 nan 8.380 nan 0.000 0.463 57 N N 0.437 119.254 118.700 0.195 0.000 2.295 57 N HA 0.043 4.780 4.740 -0.006 0.000 0.293 57 N C 0.298 175.908 175.510 0.167 0.000 1.040 57 N CA -0.445 52.689 53.050 0.140 0.000 0.840 57 N CB 1.218 39.730 38.487 0.041 0.000 1.468 57 N HN 0.125 nan 8.380 nan 0.000 0.478 58 W N 3.356 124.739 121.300 0.137 0.000 2.770 58 W HA 0.125 4.782 4.660 -0.005 0.000 0.256 58 W C 0.187 176.704 176.519 -0.002 0.000 1.291 58 W CA -0.277 57.070 57.345 0.003 0.000 1.396 58 W CB -0.589 28.843 29.460 -0.048 0.000 1.114 58 W HN 0.542 nan 8.180 nan 0.000 0.637 59 W N 2.255 123.153 121.300 -0.671 0.000 2.335 59 W HA -0.075 4.582 4.660 -0.006 0.000 0.311 59 W C 1.764 178.145 176.519 -0.229 0.000 1.213 59 W CA 1.538 58.567 57.345 -0.526 0.000 1.274 59 W CB -1.123 28.009 29.460 -0.546 0.000 1.148 59 W HN -0.104 nan 8.180 nan 0.000 0.498 63 E N -0.225 119.966 120.200 -0.015 0.000 2.206 63 E HA 0.154 4.501 4.350 -0.006 0.000 0.195 63 E C 1.657 178.271 176.600 0.023 0.000 0.935 63 E CA 0.667 57.077 56.400 0.017 0.000 0.875 63 E CB 0.342 30.065 29.700 0.038 0.000 0.841 63 E HN 0.152 nan 8.360 nan 0.000 0.477 64 K N 0.325 120.736 120.400 0.018 0.000 2.296 64 K HA 0.004 4.320 4.320 -0.006 0.000 0.200 64 K C 0.984 177.629 176.600 0.076 0.000 1.048 64 K CA 0.801 57.135 56.287 0.078 0.000 0.966 64 K CB 0.352 32.969 32.500 0.195 0.000 0.754 64 K HN 0.073 nan 8.250 nan 0.000 0.466 65 E N 0.011 120.227 120.200 0.028 0.000 2.453 65 E HA 0.038 4.384 4.350 -0.006 0.000 0.211 65 E C -0.266 176.358 176.600 0.039 0.000 0.897 65 E CA 0.013 56.441 56.400 0.046 0.000 1.063 65 E CB 0.603 30.322 29.700 0.031 0.000 1.080 65 E HN -0.026 nan 8.360 nan 0.000 0.512 66 K N 1.402 121.817 120.400 0.026 0.000 3.540 66 K HA -0.152 4.165 4.320 -0.006 0.000 0.274 66 K C -2.491 174.132 176.600 0.039 0.000 0.890 66 K CA 0.427 56.731 56.287 0.029 0.000 0.701 66 K CB -1.817 30.701 32.500 0.030 0.000 1.523 66 K HN 0.234 nan 8.250 nan 0.000 0.450 67 P HA 0.087 nan 4.420 nan 0.000 0.272 67 P C 0.730 178.079 177.300 0.081 0.000 1.230 67 P CA -0.313 62.828 63.100 0.069 0.000 0.788 67 P CB 0.607 32.351 31.700 0.073 0.000 0.949 68 D N 0.369 120.839 120.400 0.117 0.000 2.194 68 D HA 0.059 4.695 4.640 -0.006 0.000 0.204 68 D C 0.621 177.069 176.300 0.245 0.000 0.964 68 D CA 1.393 55.487 54.000 0.157 0.000 0.846 68 D CB 0.289 41.201 40.800 0.187 0.000 0.962 68 D HN 0.306 nan 8.370 nan 0.000 0.490 69 I N 0.963 121.687 120.570 0.257 0.000 2.569 69 I HA 0.172 4.338 4.170 -0.006 0.000 0.290 69 I C -1.235 175.031 176.117 0.248 0.000 1.088 69 I CA -0.843 60.667 61.300 0.350 0.000 1.047 69 I CB 2.934 41.216 38.000 0.470 0.000 1.237 69 I HN -0.248 nan 8.210 nan 0.000 0.421 70 L N 7.648 129.008 121.223 0.229 0.000 2.296 70 L HA 0.548 4.884 4.340 -0.006 0.000 0.286 70 L C -0.686 176.269 176.870 0.142 0.000 1.023 70 L CA -0.450 54.467 54.840 0.129 0.000 0.812 70 L CB 1.743 43.830 42.059 0.046 0.000 1.223 70 L HN 0.283 nan 8.230 nan 0.000 0.421 71 V N 6.969 126.939 119.914 0.093 0.000 2.334 71 V HA 0.373 4.490 4.120 -0.006 0.000 0.267 71 V C 0.145 176.237 176.094 -0.004 0.000 1.040 71 V CA -0.283 62.069 62.300 0.087 0.000 0.866 71 V CB 0.756 32.626 31.823 0.077 0.000 1.019 71 V HN 0.534 nan 8.190 nan 0.000 0.468 72 I N 5.341 125.880 120.570 -0.052 0.000 2.321 72 I HA 0.447 4.613 4.170 -0.006 0.000 0.291 72 I C 0.144 176.204 176.117 -0.095 0.000 0.998 72 I CA -0.167 61.060 61.300 -0.121 0.000 1.227 72 I CB 1.100 38.992 38.000 -0.181 0.000 1.368 72 I HN 0.859 nan 8.210 nan 0.000 0.466 73 N N 2.527 121.190 118.700 -0.062 0.000 2.732 73 N HA 0.182 4.919 4.740 -0.006 0.000 0.230 73 N C -0.728 174.784 175.510 0.004 0.000 1.487 73 N CA -0.575 52.485 53.050 0.017 0.000 0.765 73 N CB 1.051 39.604 38.487 0.110 0.000 1.384 73 N HN 0.499 nan 8.380 nan 0.000 0.530 74 T N -0.572 113.931 114.554 -0.085 0.000 2.819 74 T HA 0.414 4.761 4.350 -0.006 0.000 0.271 74 T C -0.177 174.313 174.700 -0.350 0.000 0.986 74 T CA -0.479 61.504 62.100 -0.194 0.000 0.989 74 T CB 0.898 69.619 68.868 -0.246 0.000 1.396 74 T HN 0.110 nan 8.240 nan 0.000 0.597 75 V N 3.239 122.721 119.914 -0.720 0.000 2.780 75 V HA -0.080 4.036 4.120 -0.006 0.000 0.301 75 V C 1.238 176.991 176.094 -0.568 0.000 1.168 75 V CA 0.655 62.201 62.300 -1.257 0.000 1.305 75 V CB -0.537 30.713 31.823 -0.956 0.000 0.858 75 V HN 0.734 nan 8.190 nan 0.000 0.502 76 F N 2.748 122.431 119.950 -0.446 0.000 2.146 76 F HA -0.144 4.380 4.527 -0.006 0.000 0.298 76 F C 2.576 178.253 175.800 -0.205 0.000 1.096 76 F CA 1.441 59.289 58.000 -0.252 0.000 1.275 76 F CB -1.416 37.441 39.000 -0.239 0.000 1.008 76 F HN 0.671 nan 8.300 nan 0.000 0.480 77 S N 0.406 116.101 115.700 -0.008 0.000 2.383 77 S HA -0.203 4.263 4.470 -0.006 0.000 0.229 77 S C 2.014 176.562 174.600 -0.086 0.000 1.030 77 S CA 1.205 59.376 58.200 -0.047 0.000 1.002 77 S CB -1.100 62.075 63.200 -0.043 0.000 0.829 77 S HN 0.308 nan 8.310 nan 0.000 0.467 78 L N 2.634 123.778 121.223 -0.132 0.000 2.093 78 L HA 0.042 4.379 4.340 -0.006 0.000 0.208 78 L C 1.971 178.736 176.870 -0.175 0.000 1.085 78 L CA 1.518 56.269 54.840 -0.148 0.000 0.755 78 L CB -1.087 40.861 42.059 -0.186 0.000 0.904 78 L HN 0.157 nan 8.230 nan 0.000 0.435 79 N N 0.279 118.882 118.700 -0.162 0.000 2.096 79 N HA -0.200 4.536 4.740 -0.006 0.000 0.195 79 N C 1.742 177.142 175.510 -0.185 0.000 1.017 79 N CA 1.710 54.658 53.050 -0.171 0.000 0.870 79 N CB -0.842 37.580 38.487 -0.108 0.000 1.024 79 N HN 0.550 nan 8.380 nan 0.000 0.434 80 G N 0.624 109.332 108.800 -0.155 0.000 2.421 80 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.217 80 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.217 80 G C 1.665 176.468 174.900 -0.162 0.000 1.143 80 G CA 0.526 45.529 45.100 -0.162 0.000 0.784 80 G HN 0.340 nan 8.290 nan 0.000 0.541 81 K N -0.035 120.280 120.400 -0.143 0.000 2.031 81 K HA 0.181 4.497 4.320 -0.006 0.000 0.205 81 K C 2.315 178.814 176.600 -0.170 0.000 1.049 81 K CA 0.590 56.804 56.287 -0.121 0.000 0.939 81 K CB -0.188 32.269 32.500 -0.071 0.000 0.717 81 K HN 0.234 nan 8.250 nan 0.000 0.438 82 I N 1.350 121.764 120.570 -0.261 0.000 2.335 82 I HA -0.261 3.906 4.170 -0.006 0.000 0.251 82 I C 2.263 178.184 176.117 -0.327 0.000 1.129 82 I CA 0.665 61.708 61.300 -0.429 0.000 1.402 82 I CB -0.146 37.451 38.000 -0.673 0.000 1.069 82 I HN 0.144 nan 8.210 nan 0.000 0.424 83 L N 0.400 121.464 121.223 -0.265 0.000 2.093 83 L HA -0.164 4.173 4.340 -0.006 0.000 0.208 83 L C 2.177 178.908 176.870 -0.231 0.000 1.085 83 L CA 1.598 56.288 54.840 -0.250 0.000 0.755 83 L CB -0.470 41.413 42.059 -0.293 0.000 0.904 83 L HN 0.117 nan 8.230 nan 0.000 0.435 84 L N -0.471 120.632 121.223 -0.199 0.000 2.131 84 L HA -0.141 4.196 4.340 -0.006 0.000 0.210 84 L C 2.436 179.239 176.870 -0.111 0.000 1.092 84 L CA 1.580 56.331 54.840 -0.149 0.000 0.759 84 L CB -0.704 41.288 42.059 -0.112 0.000 0.903 84 L HN 0.306 nan 8.230 nan 0.000 0.435 85 E N -0.064 120.066 120.200 -0.117 0.000 2.017 85 E HA -0.201 4.146 4.350 -0.006 0.000 0.193 85 E C 2.237 178.794 176.600 -0.071 0.000 0.997 85 E CA 1.417 57.767 56.400 -0.084 0.000 0.804 85 E CB -0.703 28.958 29.700 -0.066 0.000 0.757 85 E HN 0.564 nan 8.360 nan 0.000 0.448 86 A N 1.446 124.211 122.820 -0.091 0.000 1.892 86 A HA -0.201 4.116 4.320 -0.006 0.000 0.218 86 A C 2.462 180.025 177.584 -0.034 0.000 1.188 86 A CA 1.558 53.563 52.037 -0.053 0.000 0.631 86 A CB -0.942 18.029 19.000 -0.049 0.000 0.822 86 A HN 0.217 nan 8.150 nan 0.000 0.447 87 L N -1.076 120.115 121.223 -0.053 0.000 2.079 87 L HA -0.234 4.102 4.340 -0.006 0.000 0.210 87 L C 2.636 179.496 176.870 -0.018 0.000 1.081 87 L CA 1.781 56.608 54.840 -0.023 0.000 0.752 87 L CB -0.441 41.583 42.059 -0.059 0.000 0.896 87 L HN 0.510 nan 8.230 nan 0.000 0.433 88 E N -0.256 119.925 120.200 -0.032 0.000 2.046 88 E HA -0.140 4.206 4.350 -0.006 0.000 0.190 88 E C 1.879 178.468 176.600 -0.019 0.000 0.982 88 E CA 0.666 57.052 56.400 -0.023 0.000 0.800 88 E CB 0.062 29.747 29.700 -0.026 0.000 0.756 88 E HN 0.346 nan 8.360 nan 0.000 0.449 89 R N 1.182 121.669 120.500 -0.022 0.000 2.346 89 R HA 0.037 4.373 4.340 -0.006 0.000 0.208 89 R C -0.166 176.118 176.300 -0.026 0.000 1.052 89 R CA 0.174 56.264 56.100 -0.017 0.000 1.116 89 R CB -0.119 30.174 30.300 -0.011 0.000 1.003 89 R HN 0.059 nan 8.270 nan 0.000 0.482 90 K N 0.508 120.889 120.400 -0.031 0.000 3.003 90 K HA -0.213 4.103 4.320 -0.006 0.000 0.257 90 K C -0.431 176.097 176.600 -0.119 0.000 0.958 90 K CA 0.891 57.144 56.287 -0.056 0.000 0.707 90 K CB -1.659 30.809 32.500 -0.054 0.000 1.279 90 K HN 0.389 nan 8.250 nan 0.000 0.479 91 I N 2.498 123.028 120.570 -0.067 0.000 2.304 91 I HA 0.074 4.241 4.170 -0.006 0.000 0.291 91 I C 1.011 177.154 176.117 0.043 0.000 1.018 91 I CA -0.756 60.514 61.300 -0.050 0.000 1.260 91 I CB 0.539 38.548 38.000 0.016 0.000 1.390 91 I HN 0.069 nan 8.210 nan 0.000 0.475 92 H N 5.368 124.570 119.070 0.221 0.000 3.094 92 H HA 0.154 4.706 4.556 -0.006 0.000 0.320 92 H C 0.105 175.680 175.328 0.410 0.000 1.000 92 H CA 0.009 56.270 56.048 0.354 0.000 1.413 92 H CB 0.481 30.459 29.762 0.360 0.000 1.405 92 H HN 0.678 nan 8.280 nan 0.000 0.586 93 A N 4.177 127.355 122.820 0.597 0.000 2.355 93 A HA 0.461 4.778 4.320 -0.006 0.000 0.317 93 A C -1.201 176.662 177.584 0.464 0.000 1.094 93 A CA -0.669 51.620 52.037 0.420 0.000 0.764 93 A CB 1.073 20.192 19.000 0.198 0.000 1.230 93 A HN 0.503 nan 8.150 nan 0.000 0.448 94 F N 3.467 123.431 119.950 0.023 0.000 2.382 94 F HA 0.565 5.089 4.527 -0.006 0.000 0.361 94 F C -0.610 175.134 175.800 -0.094 0.000 1.109 94 F CA -0.907 56.952 58.000 -0.234 0.000 1.031 94 F CB 1.407 40.107 39.000 -0.500 0.000 1.234 94 F HN 0.444 nan 8.300 nan 0.000 0.445 95 V N 5.735 125.423 119.914 -0.377 0.000 2.628 95 V HA 0.477 4.593 4.120 -0.006 0.000 0.306 95 V C -0.530 175.316 176.094 -0.415 0.000 1.045 95 V CA -0.565 61.555 62.300 -0.300 0.000 0.905 95 V CB 1.633 33.365 31.823 -0.151 0.000 0.997 95 V HN 0.703 nan 8.190 nan 0.000 0.436 96 E N 4.186 124.216 120.200 -0.283 0.000 2.442 96 E HA 0.173 4.520 4.350 -0.006 0.000 0.262 96 E C -0.279 176.172 176.600 -0.248 0.000 1.004 96 E CA 0.139 56.413 56.400 -0.209 0.000 0.928 96 E CB 0.565 30.251 29.700 -0.024 0.000 0.937 96 E HN 0.715 nan 8.360 nan 0.000 0.446 97 K N 5.010 125.203 120.400 -0.345 0.000 2.154 97 K HA 0.449 4.765 4.320 -0.006 0.000 0.264 97 K C -2.265 174.203 176.600 -0.221 0.000 1.008 97 K CA -1.672 54.375 56.287 -0.400 0.000 0.937 97 K CB 0.092 32.141 32.500 -0.752 0.000 1.002 97 K HN 0.265 nan 8.250 nan 0.000 0.469 98 P HA 0.034 nan 4.420 nan 0.000 0.274 98 P C 0.439 177.635 177.300 -0.173 0.000 1.237 98 P CA -0.427 62.558 63.100 -0.191 0.000 0.793 98 P CB 0.527 32.134 31.700 -0.154 0.000 0.977 99 I N -2.362 118.115 120.570 -0.155 0.000 3.564 99 I HA 0.439 4.605 4.170 -0.006 0.000 0.294 99 I C 0.397 176.431 176.117 -0.138 0.000 1.289 99 I CA 0.081 61.298 61.300 -0.138 0.000 1.325 99 I CB -0.126 37.824 38.000 -0.084 0.000 1.039 99 I HN 0.206 nan 8.210 nan 0.000 0.474 100 A N 0.809 123.548 122.820 -0.135 0.000 2.594 100 A HA 0.530 4.846 4.320 -0.006 0.000 0.296 100 A C 0.309 177.808 177.584 -0.142 0.000 1.061 100 A CA 0.071 52.030 52.037 -0.130 0.000 0.689 100 A CB 0.726 19.648 19.000 -0.129 0.000 1.280 100 A HN 0.256 nan 8.150 nan 0.000 0.406 101 T N -1.960 112.523 114.554 -0.119 0.000 3.092 101 T HA 0.444 4.790 4.350 -0.006 0.000 0.258 101 T C 0.466 175.086 174.700 -0.135 0.000 1.031 101 T CA 0.777 62.805 62.100 -0.120 0.000 0.925 101 T CB -0.647 68.179 68.868 -0.070 0.000 1.036 101 T HN 1.794 nan 8.240 nan 0.000 0.544 102 T N -1.854 112.612 114.554 -0.147 0.000 2.916 102 T HA 0.588 4.934 4.350 -0.006 0.000 0.305 102 T C 0.147 174.760 174.700 -0.146 0.000 1.119 102 T CA -0.834 61.194 62.100 -0.120 0.000 1.008 102 T CB 0.973 69.837 68.868 -0.007 0.000 1.129 102 T HN -0.127 nan 8.240 nan 0.000 0.480 103 F N 0.729 120.674 119.950 -0.008 0.000 2.161 103 F HA 0.011 4.534 4.527 -0.007 0.000 0.300 103 F C 2.615 178.409 175.800 -0.009 0.000 1.089 103 F CA 1.380 59.374 58.000 -0.009 0.000 1.282 103 F CB -0.397 38.602 39.000 -0.002 0.000 1.010 103 F HN 0.712 nan 8.300 nan 0.000 0.485 104 E N 0.250 120.552 120.200 0.169 0.000 2.038 104 E HA -0.225 4.121 4.350 -0.006 0.000 0.195 104 E C 1.801 178.427 176.600 0.043 0.000 1.000 104 E CA 1.669 58.124 56.400 0.091 0.000 0.803 104 E CB -0.262 29.479 29.700 0.069 0.000 0.750 104 E HN 0.353 nan 8.360 nan 0.000 0.448 105 D N 0.526 120.932 120.400 0.011 0.000 2.178 105 D HA -0.134 4.503 4.640 -0.006 0.000 0.201 105 D C 1.916 178.193 176.300 -0.039 0.000 0.980 105 D CA 0.456 54.441 54.000 -0.025 0.000 0.842 105 D CB -0.200 40.572 40.800 -0.048 0.000 0.948 105 D HN 0.048 nan 8.370 nan 0.000 0.472 106 L N 0.914 122.115 121.223 -0.036 0.000 2.046 106 L HA -0.139 4.197 4.340 -0.006 0.000 0.208 106 L C 2.038 178.912 176.870 0.006 0.000 1.077 106 L CA 1.644 56.463 54.840 -0.035 0.000 0.747 106 L CB -0.371 41.659 42.059 -0.048 0.000 0.896 106 L HN -0.191 nan 8.230 nan 0.000 0.432 107 E N 0.062 120.287 120.200 0.042 0.000 2.058 107 E HA -0.238 4.109 4.350 -0.006 0.000 0.194 107 E C 2.210 178.828 176.600 0.030 0.000 0.997 107 E CA 1.524 57.955 56.400 0.050 0.000 0.801 107 E CB -0.099 29.640 29.700 0.065 0.000 0.746 107 E HN 0.408 nan 8.360 nan 0.000 0.450 108 K N -0.306 120.101 120.400 0.013 0.000 2.063 108 K HA -0.132 4.185 4.320 -0.006 0.000 0.208 108 K C 2.211 178.802 176.600 -0.015 0.000 1.048 108 K CA 1.594 57.880 56.287 -0.002 0.000 0.928 108 K CB -0.252 32.239 32.500 -0.015 0.000 0.713 108 K HN 0.206 nan 8.250 nan 0.000 0.442 109 I N 0.246 120.792 120.570 -0.040 0.000 2.286 109 I HA -0.233 3.934 4.170 -0.006 0.000 0.245 109 I C 2.623 178.748 176.117 0.012 0.000 1.104 109 I CA 0.905 62.158 61.300 -0.078 0.000 1.397 109 I CB -0.210 37.687 38.000 -0.172 0.000 1.072 109 I HN 0.126 nan 8.210 nan 0.000 0.417 110 R N 0.431 120.957 120.500 0.044 0.000 2.081 110 R HA -0.177 4.160 4.340 -0.006 0.000 0.235 110 R C 2.473 178.849 176.300 0.125 0.000 1.131 110 R CA 1.836 57.999 56.100 0.106 0.000 0.960 110 R CB -0.170 30.178 30.300 0.080 0.000 0.856 110 R HN 0.183 nan 8.270 nan 0.000 0.436 111 S N -0.485 115.261 115.700 0.075 0.000 2.355 111 S HA -0.065 4.401 4.470 -0.006 0.000 0.222 111 S C 1.819 176.452 174.600 0.054 0.000 1.031 111 S CA 1.148 59.383 58.200 0.059 0.000 0.993 111 S CB -0.052 63.170 63.200 0.037 0.000 0.859 111 S HN 0.227 nan 8.310 nan 0.000 0.453 112 V N 0.634 120.576 119.914 0.047 0.000 2.427 112 V HA -0.124 3.993 4.120 -0.006 0.000 0.248 112 V C 1.945 178.076 176.094 0.062 0.000 1.051 112 V CA 1.849 64.168 62.300 0.033 0.000 1.048 112 V CB -0.655 31.171 31.823 0.004 0.000 0.666 112 V HN 0.662 nan 8.190 nan 0.000 0.456 113 Y N 1.527 121.831 120.300 0.008 0.000 2.200 113 Y HA -0.273 4.274 4.550 -0.005 0.000 0.290 113 Y C 2.759 178.705 175.900 0.077 0.000 1.137 113 Y CA 2.107 60.246 58.100 0.065 0.000 1.163 113 Y CB -0.305 38.242 38.460 0.144 0.000 0.988 113 Y HN 0.498 nan 8.280 nan 0.000 0.518 114 Q N -0.349 119.473 119.800 0.037 0.000 2.226 114 Q HA -0.218 4.118 4.340 -0.006 0.000 0.204 114 Q C 1.778 177.724 176.000 -0.090 0.000 0.975 114 Q CA 1.660 57.443 55.803 -0.033 0.000 0.866 114 Q CB -0.243 28.524 28.738 0.049 0.000 0.915 114 Q HN 0.284 nan 8.270 nan 0.000 0.440 115 K N 1.004 121.363 120.400 -0.068 0.000 1.973 115 K HA -0.082 4.235 4.320 -0.006 0.000 0.210 115 K C 1.915 178.458 176.600 -0.095 0.000 1.045 115 K CA 1.720 57.971 56.287 -0.060 0.000 0.937 115 K CB -0.082 32.400 32.500 -0.030 0.000 0.721 115 K HN 0.288 nan 8.250 nan 0.000 0.438 116 V N 0.437 120.279 119.914 -0.120 0.000 3.499 116 V HA 0.126 4.243 4.120 -0.006 0.000 0.308 116 V C 1.391 177.387 176.094 -0.162 0.000 1.319 116 V CA 0.390 62.631 62.300 -0.099 0.000 1.194 116 V CB -0.431 31.367 31.823 -0.041 0.000 1.072 116 V HN 0.211 nan 8.190 nan 0.000 0.426 117 R N 0.895 121.203 120.500 -0.321 0.000 2.115 117 R HA -0.021 4.315 4.340 -0.006 0.000 0.230 117 R C 1.523 177.747 176.300 -0.126 0.000 1.111 117 R CA 2.241 58.044 56.100 -0.496 0.000 0.976 117 R CB -1.230 28.615 30.300 -0.759 0.000 0.870 117 R HN 0.486 nan 8.270 nan 0.000 0.445 118 N N 0.306 118.971 118.700 -0.059 0.000 2.270 118 N HA -0.085 4.651 4.740 -0.006 0.000 0.181 118 N C 1.129 176.672 175.510 0.054 0.000 1.016 118 N CA 1.443 54.501 53.050 0.013 0.000 0.870 118 N CB 0.116 38.604 38.487 0.002 0.000 0.979 118 N HN 0.509 nan 8.380 nan 0.000 0.431 119 E N -0.325 119.903 120.200 0.046 0.000 2.140 119 E HA 0.051 4.398 4.350 -0.006 0.000 0.191 119 E C 0.281 176.966 176.600 0.142 0.000 0.973 119 E CA 0.394 56.834 56.400 0.067 0.000 0.829 119 E CB 0.342 30.054 29.700 0.021 0.000 0.781 119 E HN 0.093 nan 8.360 nan 0.000 0.466 120 V N 0.105 120.123 119.914 0.174 0.000 2.962 120 V HA 0.594 4.711 4.120 -0.006 0.000 0.313 120 V C -1.879 174.537 176.094 0.538 0.000 1.099 120 V CA -0.998 61.486 62.300 0.306 0.000 0.971 120 V CB 2.243 34.117 31.823 0.085 0.000 1.028 120 V HN 0.109 nan 8.190 nan 0.000 0.430 121 F N 6.304 126.606 119.950 0.587 0.000 2.563 121 F HA 0.904 5.427 4.527 -0.006 0.000 0.316 121 F C -1.087 175.061 175.800 0.580 0.000 1.076 121 F CA -0.920 57.343 58.000 0.440 0.000 0.921 121 F CB 1.968 41.013 39.000 0.074 0.000 1.209 121 F HN 0.664 nan 8.300 nan 0.000 0.462 122 F N 1.763 121.504 119.950 -0.348 0.000 2.643 122 F HA 0.855 5.378 4.527 -0.006 0.000 0.314 122 F C -1.214 174.333 175.800 -0.422 0.000 1.096 122 F CA -0.736 57.196 58.000 -0.113 0.000 0.953 122 F CB 1.818 40.803 39.000 -0.026 0.000 1.345 122 F HN 0.567 nan 8.300 nan 0.000 0.468 123 T N 0.669 115.184 114.554 -0.066 0.000 2.802 123 T HA 0.742 5.088 4.350 -0.006 0.000 0.311 123 T C -1.096 173.587 174.700 -0.028 0.000 1.405 123 T CA -0.036 61.944 62.100 -0.199 0.000 1.016 123 T CB 1.393 70.300 68.868 0.065 0.000 1.352 123 T HN 1.213 nan 8.240 nan 0.000 0.498 127 G N 0.104 108.777 108.800 -0.212 0.000 2.572 127 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.216 127 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.216 127 G C 1.537 176.436 174.900 -0.001 0.000 1.133 127 G CA 0.606 45.386 45.100 -0.535 0.000 0.791 127 G HN 0.495 nan 8.290 nan 0.000 0.538 128 I N 0.034 120.667 120.570 0.105 0.000 2.394 128 I HA -0.119 4.048 4.170 -0.006 0.000 0.251 128 I C 2.861 178.925 176.117 -0.087 0.000 1.136 128 I CA 0.497 61.840 61.300 0.071 0.000 1.425 128 I CB -0.238 37.815 38.000 0.088 0.000 1.079 128 I HN 0.088 nan 8.210 nan 0.000 0.425 129 R N 0.494 120.899 120.500 -0.160 0.000 2.119 129 R HA -0.215 4.122 4.340 -0.006 0.000 0.246 129 R C 1.944 178.071 176.300 -0.288 0.000 1.146 129 R CA 1.819 57.653 56.100 -0.443 0.000 0.962 129 R CB -0.493 29.202 30.300 -1.009 0.000 0.863 129 R HN 0.391 nan 8.270 nan 0.000 0.442 130 Y N 0.112 120.349 120.300 -0.105 0.000 2.529 130 Y HA 0.091 4.638 4.550 -0.006 0.000 0.290 130 Y C 0.773 176.672 175.900 -0.002 0.000 1.177 130 Y CA -0.048 58.031 58.100 -0.035 0.000 1.305 130 Y CB -0.072 38.362 38.460 -0.044 0.000 1.047 130 Y HN -0.152 nan 8.280 nan 0.000 0.522 131 R N 0.953 121.506 120.500 0.089 0.000 2.643 131 R HA 0.014 4.351 4.340 -0.006 0.000 0.270 131 R C -1.575 174.668 176.300 -0.096 0.000 1.061 131 R CA -1.276 54.815 56.100 -0.016 0.000 1.107 131 R CB 0.061 30.285 30.300 -0.126 0.000 0.999 131 R HN -0.014 nan 8.270 nan 0.000 0.460 132 P HA -0.245 nan 4.420 nan 0.000 0.215 132 P C 0.781 178.058 177.300 -0.037 0.000 1.157 132 P CA 1.474 64.578 63.100 0.007 0.000 0.874 132 P CB -0.055 31.683 31.700 0.064 0.000 0.790 133 H N -2.050 117.002 119.070 -0.031 0.000 2.387 133 H HA -0.076 4.477 4.556 -0.005 0.000 0.299 133 H C 1.844 177.004 175.328 -0.280 0.000 1.090 133 H CA 1.214 57.151 56.048 -0.185 0.000 1.332 133 H CB -1.468 28.132 29.762 -0.269 0.000 1.386 133 H HN 0.159 nan 8.280 nan 0.000 0.516 134 F N 1.073 120.831 119.950 -0.321 0.000 2.187 134 F HA 0.050 4.574 4.527 -0.007 0.000 0.295 134 F C 2.850 178.639 175.800 -0.019 0.000 1.091 134 F CA 0.381 58.281 58.000 -0.168 0.000 1.308 134 F CB -0.366 38.522 39.000 -0.188 0.000 1.030 134 F HN -0.003 nan 8.300 nan 0.000 0.487 135 L N -0.536 120.791 121.223 0.173 0.000 2.043 135 L HA -0.269 4.068 4.340 -0.006 0.000 0.212 135 L C 2.327 179.201 176.870 0.008 0.000 1.075 135 L CA 1.789 56.715 54.840 0.143 0.000 0.752 135 L CB -1.155 40.965 42.059 0.102 0.000 0.891 135 L HN 0.183 nan 8.230 nan 0.000 0.432 136 T N -0.349 114.181 114.554 -0.039 0.000 2.770 136 T HA -0.105 4.242 4.350 -0.006 0.000 0.263 136 T C 2.046 176.671 174.700 -0.125 0.000 1.039 136 T CA 1.138 63.191 62.100 -0.079 0.000 1.142 136 T CB -0.287 68.531 68.868 -0.084 0.000 0.868 136 T HN 0.432 nan 8.240 nan 0.000 0.435 137 A N 1.982 124.706 122.820 -0.160 0.000 1.917 137 A HA -0.195 4.121 4.320 -0.006 0.000 0.219 137 A C 2.191 179.632 177.584 -0.237 0.000 1.182 137 A CA 2.264 54.185 52.037 -0.193 0.000 0.633 137 A CB -0.595 18.264 19.000 -0.236 0.000 0.819 137 A HN 0.401 nan 8.150 nan 0.000 0.448 138 K N 0.306 120.516 120.400 -0.316 0.000 2.057 138 K HA -0.148 4.169 4.320 -0.006 0.000 0.207 138 K C 2.002 178.421 176.600 -0.302 0.000 1.049 138 K CA 2.176 58.162 56.287 -0.502 0.000 0.931 138 K CB -0.324 31.667 32.500 -0.850 0.000 0.714 138 K HN 0.462 nan 8.250 nan 0.000 0.440 139 K N 0.111 120.400 120.400 -0.185 0.000 2.002 139 K HA -0.104 4.212 4.320 -0.006 0.000 0.209 139 K C 2.088 178.613 176.600 -0.124 0.000 1.048 139 K CA 1.717 57.929 56.287 -0.124 0.000 0.930 139 K CB -0.234 32.218 32.500 -0.080 0.000 0.714 139 K HN 0.154 nan 8.250 nan 0.000 0.438 140 L N 0.499 121.646 121.223 -0.126 0.000 2.042 140 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 140 L C 2.362 179.163 176.870 -0.116 0.000 1.076 140 L CA 1.026 55.800 54.840 -0.110 0.000 0.749 140 L CB -0.426 41.569 42.059 -0.106 0.000 0.893 140 L HN 0.066 nan 8.230 nan 0.000 0.432 141 V N -0.866 118.959 119.914 -0.149 0.000 2.358 141 V HA -0.247 3.870 4.120 -0.006 0.000 0.246 141 V C 2.517 178.528 176.094 -0.138 0.000 1.047 141 V CA 2.001 64.212 62.300 -0.148 0.000 1.035 141 V CB -0.463 31.248 31.823 -0.187 0.000 0.658 141 V HN 0.428 nan 8.190 nan 0.000 0.452 142 S N 0.071 115.680 115.700 -0.153 0.000 2.383 142 S HA -0.243 4.223 4.470 -0.006 0.000 0.229 142 S C 1.726 176.273 174.600 -0.089 0.000 1.030 142 S CA 1.541 59.668 58.200 -0.121 0.000 1.002 142 S CB -0.372 62.758 63.200 -0.117 0.000 0.829 142 S HN 0.718 nan 8.310 nan 0.000 0.467 143 E N 0.490 120.640 120.200 -0.084 0.000 2.511 143 E HA 0.197 4.543 4.350 -0.006 0.000 0.196 143 E C 1.109 177.673 176.600 -0.061 0.000 1.066 143 E CA 0.226 56.587 56.400 -0.065 0.000 0.871 143 E CB -0.151 29.512 29.700 -0.062 0.000 0.863 143 E HN 0.590 nan 8.360 nan 0.000 0.520 144 G N 0.769 109.528 108.800 -0.069 0.000 2.132 144 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.228 144 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.228 144 G C 0.891 175.758 174.900 -0.056 0.000 1.000 144 G CA 0.194 45.257 45.100 -0.061 0.000 0.693 144 G HN 0.392 nan 8.290 nan 0.000 0.515 145 A N -0.524 122.259 122.820 -0.063 0.000 2.070 145 A HA 0.295 4.612 4.320 -0.006 0.000 0.220 145 A C 2.374 179.931 177.584 -0.046 0.000 1.159 145 A CA 2.851 54.855 52.037 -0.054 0.000 0.656 145 A CB -0.173 18.791 19.000 -0.060 0.000 0.800 145 A HN 1.774 nan 8.150 nan 0.000 0.453 146 V N -4.748 115.134 119.914 -0.053 0.000 3.427 146 V HA 0.569 4.686 4.120 -0.006 0.000 0.305 146 V C 1.142 177.209 176.094 -0.045 0.000 1.412 146 V CA 0.378 62.651 62.300 -0.045 0.000 1.086 146 V CB -1.053 30.740 31.823 -0.050 0.000 0.964 146 V HN 1.438 nan 8.190 nan 0.000 0.439 147 G N 1.774 110.546 108.800 -0.047 0.000 2.556 147 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.283 147 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.283 147 G C 0.022 174.890 174.900 -0.053 0.000 1.177 147 G CA 0.655 45.727 45.100 -0.045 0.000 0.978 147 G HN 1.043 nan 8.290 nan 0.000 0.554 148 E N 0.408 120.577 120.200 -0.052 0.000 2.200 148 E HA 0.477 4.824 4.350 -0.006 0.000 0.283 148 E C 0.459 177.018 176.600 -0.068 0.000 1.015 148 E CA -0.761 55.603 56.400 -0.061 0.000 0.819 148 E CB 0.333 29.999 29.700 -0.058 0.000 1.081 148 E HN 0.432 nan 8.360 nan 0.000 0.397 149 I N 5.218 125.740 120.570 -0.079 0.000 2.598 149 I HA -0.034 4.132 4.170 -0.006 0.000 0.284 149 I C 1.359 177.416 176.117 -0.099 0.000 1.140 149 I CA -0.008 61.242 61.300 -0.083 0.000 1.420 149 I CB 0.429 38.374 38.000 -0.091 0.000 1.387 149 I HN 0.534 nan 8.210 nan 0.000 0.553 150 R N 4.722 125.167 120.500 -0.091 0.000 2.287 150 R HA 0.429 4.766 4.340 -0.006 0.000 0.197 150 R C -0.573 175.651 176.300 -0.126 0.000 0.900 150 R CA -0.049 55.979 56.100 -0.120 0.000 1.052 150 R CB 0.208 30.457 30.300 -0.086 0.000 1.117 150 R HN 0.484 nan 8.270 nan 0.000 0.568 151 L N -0.070 121.114 121.223 -0.065 0.000 2.549 151 L HA 0.440 4.777 4.340 -0.006 0.000 0.259 151 L C -1.797 175.074 176.870 0.002 0.000 0.934 151 L CA -0.688 54.145 54.840 -0.012 0.000 0.865 151 L CB 2.503 44.578 42.059 0.027 0.000 1.352 151 L HN -0.238 nan 8.230 nan 0.000 0.410 152 V N 3.740 123.670 119.914 0.027 0.000 2.623 152 V HA 0.568 4.684 4.120 -0.006 0.000 0.304 152 V C -0.718 175.426 176.094 0.083 0.000 1.054 152 V CA -0.725 61.604 62.300 0.048 0.000 0.882 152 V CB 2.169 34.020 31.823 0.046 0.000 1.002 152 V HN 0.839 nan 8.190 nan 0.000 0.424 153 N N 1.932 120.686 118.700 0.089 0.000 2.362 153 N HA 0.793 5.529 4.740 -0.006 0.000 0.298 153 N C -0.564 175.042 175.510 0.160 0.000 1.048 153 N CA -0.675 52.439 53.050 0.106 0.000 0.858 153 N CB 2.222 40.752 38.487 0.072 0.000 1.218 153 N HN 0.833 nan 8.380 nan 0.000 0.488 154 T N -1.563 113.108 114.554 0.195 0.000 2.906 154 T HA 0.459 4.806 4.350 -0.006 0.000 0.295 154 T C -1.046 173.783 174.700 0.215 0.000 1.061 154 T CA -0.909 61.360 62.100 0.281 0.000 1.000 154 T CB 2.068 71.164 68.868 0.380 0.000 1.103 154 T HN 0.488 nan 8.240 nan 0.000 0.486 155 Q N 0.975 120.927 119.800 0.253 0.000 2.305 155 Q HA 0.499 4.836 4.340 -0.006 0.000 0.271 155 Q C -1.646 174.435 176.000 0.135 0.000 1.046 155 Q CA -0.934 54.956 55.803 0.145 0.000 0.798 155 Q CB 1.440 30.240 28.738 0.104 0.000 1.286 155 Q HN 0.502 nan 8.270 nan 0.000 0.435 156 K N 2.060 122.451 120.400 -0.015 0.000 2.376 156 K HA 0.468 4.785 4.320 -0.006 0.000 0.257 156 K C -1.482 174.964 176.600 -0.257 0.000 0.939 156 K CA -0.480 55.689 56.287 -0.196 0.000 0.809 156 K CB 2.095 34.403 32.500 -0.321 0.000 1.121 156 K HN 0.564 nan 8.250 nan 0.000 0.425 157 S N 3.398 118.905 115.700 -0.323 0.000 2.736 157 S HA 0.592 5.058 4.470 -0.006 0.000 0.285 157 S C -1.704 172.808 174.600 -0.147 0.000 1.163 157 S CA -0.598 57.487 58.200 -0.191 0.000 1.025 157 S CB 0.286 63.456 63.200 -0.050 0.000 1.030 157 S HN 0.368 nan 8.310 nan 0.000 0.486 158 Y N 2.206 122.497 120.300 -0.015 0.000 2.524 158 Y HA 0.490 5.038 4.550 -0.003 0.000 0.344 158 Y C 0.483 176.528 175.900 0.242 0.000 1.012 158 Y CA -1.494 56.660 58.100 0.090 0.000 1.068 158 Y CB 1.202 39.706 38.460 0.073 0.000 1.249 158 Y HN 0.510 nan 8.280 nan 0.000 0.468 159 K N 1.873 122.536 120.400 0.438 0.000 2.401 159 K HA 0.064 4.381 4.320 -0.006 0.000 0.278 159 K C 0.300 177.130 176.600 0.383 0.000 1.018 159 K CA -0.054 56.432 56.287 0.332 0.000 0.981 159 K CB 0.842 33.487 32.500 0.243 0.000 0.933 159 K HN 0.489 nan 8.250 nan 0.000 0.477 160 L N 3.217 124.570 121.223 0.217 0.000 2.208 160 L HA 0.186 4.522 4.340 -0.006 0.000 0.196 160 L C 1.010 177.812 176.870 -0.113 0.000 1.130 160 L CA 2.300 57.090 54.840 -0.084 0.000 0.791 160 L CB -0.967 40.870 42.059 -0.370 0.000 0.969 160 L HN 1.004 nan 8.230 nan 0.000 0.468 161 G N -0.322 108.443 108.800 -0.058 0.000 2.601 161 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.261 161 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.261 161 G C -0.313 174.594 174.900 0.011 0.000 1.289 161 G CA 0.139 45.234 45.100 -0.008 0.000 0.920 161 G HN 0.616 nan 8.290 nan 0.000 0.571 162 Q N 0.456 120.242 119.800 -0.023 0.000 2.289 162 Q HA 0.347 4.684 4.340 -0.006 0.000 0.273 162 Q C 0.460 176.359 176.000 -0.169 0.000 1.029 162 Q CA 0.214 55.975 55.803 -0.069 0.000 0.896 162 Q CB 0.444 29.132 28.738 -0.083 0.000 1.182 162 Q HN 0.402 nan 8.270 nan 0.000 0.385 163 R N 2.725 123.070 120.500 -0.259 0.000 2.888 163 R HA 0.539 4.876 4.340 -0.006 0.000 0.266 163 R C -2.422 173.594 176.300 -0.474 0.000 1.020 163 R CA -2.337 53.423 56.100 -0.567 0.000 0.963 163 R CB 0.210 29.825 30.300 -1.142 0.000 1.197 163 R HN 0.491 nan 8.270 nan 0.000 0.481 164 P HA 0.019 nan 4.420 nan 0.000 0.266 164 P C 0.159 177.283 177.300 -0.293 0.000 1.193 164 P CA 0.069 63.005 63.100 -0.274 0.000 0.770 164 P CB 0.546 32.145 31.700 -0.169 0.000 0.836 165 D N 0.556 120.882 120.400 -0.123 0.000 2.221 165 D HA -0.146 4.490 4.640 -0.006 0.000 0.204 165 D C 1.416 177.683 176.300 -0.055 0.000 0.982 165 D CA 1.072 55.018 54.000 -0.089 0.000 0.857 165 D CB -0.493 40.290 40.800 -0.027 0.000 0.934 165 D HN 0.518 nan 8.370 nan 0.000 0.475 166 F N -1.395 118.528 119.950 -0.046 0.000 2.546 166 F HA -0.058 4.466 4.527 -0.005 0.000 0.298 166 F C 1.590 177.325 175.800 -0.108 0.000 1.120 166 F CA 0.407 58.348 58.000 -0.098 0.000 1.456 166 F CB -0.924 37.966 39.000 -0.185 0.000 1.088 166 F HN -0.088 nan 8.300 nan 0.000 0.572 167 Y N 1.594 121.408 120.300 -0.809 0.000 2.352 167 Y HA -0.053 4.492 4.550 -0.007 0.000 0.292 167 Y C 2.107 177.683 175.900 -0.540 0.000 1.136 167 Y CA 1.292 58.926 58.100 -0.777 0.000 1.227 167 Y CB -0.521 37.447 38.460 -0.819 0.000 0.991 167 Y HN 0.120 nan 8.280 nan 0.000 0.545 168 K N -0.087 120.220 120.400 -0.154 0.000 2.439 168 K HA -0.029 4.287 4.320 -0.006 0.000 0.197 168 K C 0.139 176.714 176.600 -0.041 0.000 1.041 168 K CA 0.742 56.966 56.287 -0.105 0.000 0.970 168 K CB 0.160 32.602 32.500 -0.096 0.000 0.773 168 K HN -0.035 nan 8.250 nan 0.000 0.479 169 K N 0.703 121.108 120.400 0.008 0.000 2.426 169 K HA 0.150 4.466 4.320 -0.006 0.000 0.254 169 K C 0.276 176.951 176.600 0.126 0.000 0.936 169 K CA -0.397 55.923 56.287 0.056 0.000 0.801 169 K CB 2.123 34.652 32.500 0.048 0.000 1.139 169 K HN -0.192 nan 8.250 nan 0.000 0.424 170 R N 2.377 122.953 120.500 0.128 0.000 2.117 170 R HA -0.181 4.155 4.340 -0.006 0.000 0.243 170 R C 1.444 177.814 176.300 0.117 0.000 1.143 170 R CA 2.048 58.242 56.100 0.156 0.000 0.968 170 R CB -0.076 30.288 30.300 0.106 0.000 0.863 170 R HN 0.763 nan 8.270 nan 0.000 0.444 171 E N -1.142 119.109 120.200 0.085 0.000 2.118 171 E HA -0.169 4.177 4.350 -0.006 0.000 0.195 171 E C 1.115 177.748 176.600 0.054 0.000 0.992 171 E CA 1.906 58.341 56.400 0.058 0.000 0.804 171 E CB 0.079 29.806 29.700 0.045 0.000 0.741 171 E HN 0.695 nan 8.360 nan 0.000 0.458 172 T N -2.411 112.194 114.554 0.085 0.000 3.034 172 T HA -0.055 4.291 4.350 -0.006 0.000 0.248 172 T C 1.656 176.446 174.700 0.150 0.000 1.040 172 T CA 0.170 62.314 62.100 0.074 0.000 1.107 172 T CB -0.412 68.505 68.868 0.082 0.000 0.932 172 T HN 0.184 nan 8.240 nan 0.000 0.474 173 Y N 2.677 123.000 120.300 0.038 0.000 2.220 173 Y HA 0.303 4.849 4.550 -0.007 0.000 0.291 173 Y C 2.139 178.115 175.900 0.128 0.000 1.129 173 Y CA 1.047 59.152 58.100 0.009 0.000 1.161 173 Y CB -0.648 37.767 38.460 -0.075 0.000 0.997 173 Y HN 0.419 nan 8.280 nan 0.000 0.522 174 G N -0.702 108.062 108.800 -0.059 0.000 2.253 174 G HA2 -0.049 3.908 3.960 -0.006 0.000 0.251 174 G HA3 -0.049 3.908 3.960 -0.006 0.000 0.251 174 G C 0.830 175.595 174.900 -0.226 0.000 0.998 174 G CA 0.516 45.527 45.100 -0.148 0.000 0.621 174 G HN 1.519 nan 8.290 nan 0.000 0.524 175 G N -2.355 106.165 108.800 -0.466 0.000 2.697 175 G HA2 0.292 4.248 3.960 -0.006 0.000 0.686 175 G HA3 0.292 4.248 3.960 -0.006 0.000 0.686 175 G C 0.444 175.218 174.900 -0.210 0.000 1.179 175 G CA 0.424 45.420 45.100 -0.173 0.000 0.765 175 G HN 1.167 nan 8.290 nan 0.000 0.649 176 T N 1.536 116.222 114.554 0.219 0.000 2.881 176 T HA -0.045 4.302 4.350 -0.006 0.000 0.270 176 T C 2.599 177.413 174.700 0.189 0.000 1.068 176 T CA 1.702 64.025 62.100 0.372 0.000 1.131 176 T CB -0.131 69.026 68.868 0.482 0.000 0.871 176 T HN 0.473 nan 8.240 nan 0.000 0.479 177 I N 1.101 121.756 120.570 0.143 0.000 2.179 177 I HA -0.096 4.070 4.170 -0.006 0.000 0.242 177 I C -0.748 175.379 176.117 0.016 0.000 1.088 177 I CA 1.224 62.577 61.300 0.087 0.000 1.357 177 I CB -0.833 37.231 38.000 0.107 0.000 1.051 177 I HN 0.167 nan 8.210 nan 0.000 0.409 178 P HA -0.162 nan 4.420 nan 0.000 0.222 178 P C 1.296 178.558 177.300 -0.064 0.000 1.153 178 P CA 1.191 64.251 63.100 -0.067 0.000 0.798 178 P CB -0.131 31.509 31.700 -0.100 0.000 0.796 179 W N -0.082 121.067 121.300 -0.252 0.000 2.444 179 W HA -0.081 4.576 4.660 -0.005 0.000 0.308 179 W C 1.281 177.743 176.519 -0.095 0.000 1.183 179 W CA 0.893 58.071 57.345 -0.279 0.000 1.340 179 W CB -0.355 28.921 29.460 -0.305 0.000 1.138 179 W HN -0.287 nan 8.180 nan 0.000 0.510 180 V N 0.967 120.783 119.914 -0.164 0.000 2.341 180 V HA -0.044 4.072 4.120 -0.006 0.000 0.240 180 V C 2.620 178.606 176.094 -0.180 0.000 1.035 180 V CA 2.023 64.202 62.300 -0.201 0.000 1.033 180 V CB -1.379 30.347 31.823 -0.160 0.000 0.678 180 V HN 0.328 nan 8.190 nan 0.000 0.464 181 G N -0.368 108.356 108.800 -0.128 0.000 2.470 181 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.220 181 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.220 181 G C 1.608 176.401 174.900 -0.180 0.000 1.121 181 G CA 0.853 45.880 45.100 -0.121 0.000 0.766 181 G HN 0.475 nan 8.290 nan 0.000 0.553 182 I N -0.319 120.125 120.570 -0.210 0.000 2.361 182 I HA -0.189 3.978 4.170 -0.006 0.000 0.251 182 I C 2.541 178.489 176.117 -0.282 0.000 1.133 182 I CA 0.928 62.103 61.300 -0.207 0.000 1.413 182 I CB -0.081 37.830 38.000 -0.147 0.000 1.073 182 I HN 0.183 nan 8.210 nan 0.000 0.424 183 H N 0.758 119.642 119.070 -0.310 0.000 2.321 183 H HA -0.225 4.327 4.556 -0.006 0.000 0.295 183 H C 2.229 176.725 175.328 -1.387 0.000 1.102 183 H CA 1.910 57.593 56.048 -0.608 0.000 1.266 183 H CB -0.504 28.916 29.762 -0.571 0.000 1.363 183 H HN 0.509 nan 8.280 nan 0.000 0.492 184 A N 0.538 122.682 122.820 -1.127 0.000 1.968 184 A HA -0.026 4.290 4.320 -0.006 0.000 0.217 184 A C 2.726 180.074 177.584 -0.392 0.000 1.169 184 A CA 0.690 52.123 52.037 -1.007 0.000 0.638 184 A CB -0.548 18.173 19.000 -0.465 0.000 0.812 184 A HN 0.276 nan 8.150 nan 0.000 0.446 185 I N -0.123 120.247 120.570 -0.334 0.000 2.179 185 I HA -0.265 3.901 4.170 -0.006 0.000 0.242 185 I C 2.284 178.259 176.117 -0.235 0.000 1.088 185 I CA 1.889 63.033 61.300 -0.261 0.000 1.357 185 I CB -0.335 37.474 38.000 -0.319 0.000 1.051 185 I HN 0.392 nan 8.210 nan 0.000 0.409 186 D N 0.333 120.469 120.400 -0.440 0.000 2.104 186 D HA -0.237 4.399 4.640 -0.006 0.000 0.194 186 D C 2.021 178.302 176.300 -0.032 0.000 0.994 186 D CA 1.583 55.299 54.000 -0.474 0.000 0.830 186 D CB -0.082 40.011 40.800 -1.179 0.000 0.959 186 D HN 0.239 nan 8.370 nan 0.000 0.452 187 W N 0.770 122.042 121.300 -0.046 0.000 2.318 187 W HA -0.133 4.522 4.660 -0.009 0.000 0.313 187 W C 2.442 179.058 176.519 0.161 0.000 1.221 187 W CA 0.405 57.834 57.345 0.140 0.000 1.266 187 W CB -1.394 28.149 29.460 0.138 0.000 1.150 187 W HN 0.163 nan 8.180 nan 0.000 0.496 188 I N -0.872 119.895 120.570 0.329 0.000 2.179 188 I HA -0.342 3.825 4.170 -0.006 0.000 0.242 188 I C 2.555 178.797 176.117 0.209 0.000 1.088 188 I CA 2.092 63.519 61.300 0.211 0.000 1.357 188 I CB -0.888 37.190 38.000 0.130 0.000 1.051 188 I HN -0.029 nan 8.210 nan 0.000 0.409 189 H N 0.046 119.250 119.070 0.224 0.000 2.319 189 H HA -0.295 4.257 4.556 -0.006 0.000 0.299 189 H C 1.960 177.403 175.328 0.192 0.000 1.092 189 H CA 2.140 58.332 56.048 0.239 0.000 1.302 189 H CB -0.448 29.396 29.762 0.135 0.000 1.373 189 H HN 0.443 nan 8.280 nan 0.000 0.497 190 W N 1.106 122.305 121.300 -0.167 0.000 2.355 190 W HA -0.129 4.527 4.660 -0.007 0.000 0.309 190 W C 2.058 178.496 176.519 -0.135 0.000 1.206 190 W CA 1.814 59.035 57.345 -0.207 0.000 1.284 190 W CB -0.529 28.873 29.460 -0.096 0.000 1.145 190 W HN 0.266 nan 8.180 nan 0.000 0.502 191 I N 0.414 120.899 120.570 -0.142 0.000 2.353 191 I HA -0.216 3.950 4.170 -0.006 0.000 0.248 191 I C 2.378 178.363 176.117 -0.220 0.000 1.119 191 I CA 2.091 63.195 61.300 -0.326 0.000 1.417 191 I CB -1.637 36.247 38.000 -0.192 0.000 1.078 191 I HN 0.153 nan 8.210 nan 0.000 0.421 192 T N -1.943 112.533 114.554 -0.130 0.000 3.035 192 T HA 0.106 4.452 4.350 -0.006 0.000 0.259 192 T C 1.700 176.327 174.700 -0.121 0.000 1.078 192 T CA 0.717 62.744 62.100 -0.122 0.000 1.132 192 T CB -0.077 68.725 68.868 -0.112 0.000 0.900 192 T HN 0.451 nan 8.240 nan 0.000 0.480 193 G N 1.980 110.696 108.800 -0.139 0.000 2.233 193 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.270 193 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.270 193 G C -0.036 174.839 174.900 -0.041 0.000 1.011 193 G CA 0.558 45.583 45.100 -0.124 0.000 0.762 193 G HN 0.665 nan 8.290 nan 0.000 0.511 194 K N -0.127 120.261 120.400 -0.019 0.000 2.156 194 K HA 0.434 4.750 4.320 -0.006 0.000 0.250 194 K C 0.265 176.927 176.600 0.103 0.000 0.955 194 K CA -0.962 55.326 56.287 0.002 0.000 0.855 194 K CB 1.256 33.711 32.500 -0.075 0.000 1.101 194 K HN -0.044 nan 8.250 nan 0.000 0.434 195 K N 1.663 122.134 120.400 0.119 0.000 2.270 195 K HA 0.219 4.535 4.320 -0.006 0.000 0.276 195 K C -0.057 176.664 176.600 0.201 0.000 1.023 195 K CA -0.153 56.266 56.287 0.220 0.000 0.955 195 K CB 0.211 32.804 32.500 0.155 0.000 0.975 195 K HN 0.313 nan 8.250 nan 0.000 0.471 196 F N 2.413 122.395 119.950 0.054 0.000 2.456 196 F HA 0.065 4.589 4.527 -0.006 0.000 0.358 196 F C 1.675 177.539 175.800 0.107 0.000 1.095 196 F CA -0.174 57.875 58.000 0.082 0.000 1.216 196 F CB 0.220 39.253 39.000 0.054 0.000 1.125 196 F HN 0.315 nan 8.300 nan 0.000 0.549 197 L N 1.276 122.660 121.223 0.267 0.000 2.388 197 L HA 0.186 4.523 4.340 -0.006 0.000 0.209 197 L C 0.395 177.396 176.870 0.219 0.000 1.061 197 L CA 0.340 55.302 54.840 0.203 0.000 0.834 197 L CB -0.096 42.052 42.059 0.149 0.000 1.029 197 L HN 0.684 nan 8.230 nan 0.000 0.473 198 S N -1.430 114.439 115.700 0.282 0.000 2.567 198 S HA 0.576 5.043 4.470 -0.006 0.000 0.270 198 S C -1.206 173.589 174.600 0.325 0.000 1.152 198 S CA -0.746 57.605 58.200 0.253 0.000 0.835 198 S CB 2.602 65.902 63.200 0.167 0.000 1.115 198 S HN -0.153 nan 8.310 nan 0.000 0.459 199 V N 1.944 121.996 119.914 0.230 0.000 2.760 199 V HA 0.783 4.900 4.120 -0.006 0.000 0.309 199 V C -2.131 174.005 176.094 0.070 0.000 1.077 199 V CA -0.575 61.793 62.300 0.114 0.000 0.910 199 V CB 1.931 33.821 31.823 0.110 0.000 1.008 199 V HN 1.089 nan 8.190 nan 0.000 0.424 200 Y N 5.603 125.815 120.300 -0.146 0.000 2.376 200 Y HA 0.873 5.417 4.550 -0.009 0.000 0.340 200 Y C -0.237 175.561 175.900 -0.170 0.000 0.965 200 Y CA 0.037 58.048 58.100 -0.150 0.000 1.078 200 Y CB 1.832 40.176 38.460 -0.194 0.000 1.193 200 Y HN 1.020 nan 8.280 nan 0.000 0.452 201 A N 3.309 125.679 122.820 -0.750 0.000 2.587 201 A HA 0.826 5.142 4.320 -0.006 0.000 0.293 201 A C -1.004 176.185 177.584 -0.659 0.000 1.087 201 A CA -0.256 51.436 52.037 -0.575 0.000 0.692 201 A CB 1.349 20.142 19.000 -0.345 0.000 1.291 201 A HN 0.930 nan 8.150 nan 0.000 0.407 202 T N -0.994 113.305 114.554 -0.425 0.000 2.896 202 T HA 0.882 5.228 4.350 -0.006 0.000 0.297 202 T C -0.745 173.868 174.700 -0.144 0.000 1.108 202 T CA -0.389 61.515 62.100 -0.326 0.000 1.004 202 T CB 1.447 70.195 68.868 -0.200 0.000 1.159 202 T HN 1.487 nan 8.240 nan 0.000 0.499 203 H N -1.195 117.853 119.070 -0.037 0.000 3.037 203 H HA 0.801 5.353 4.556 -0.007 0.000 0.355 203 H C -1.525 173.822 175.328 0.032 0.000 1.263 203 H CA -1.091 54.966 56.048 0.015 0.000 1.129 203 H CB 1.681 31.465 29.762 0.038 0.000 1.861 203 H HN 0.792 nan 8.280 nan 0.000 0.546 204 S N 0.270 116.093 115.700 0.205 0.000 2.546 204 S HA 0.328 4.795 4.470 -0.006 0.000 0.274 204 S C 0.051 174.686 174.600 0.059 0.000 1.121 204 S CA -0.859 57.410 58.200 0.116 0.000 0.887 204 S CB 1.725 64.987 63.200 0.104 0.000 1.094 204 S HN 0.913 nan 8.310 nan 0.000 0.474 205 R N 3.111 123.625 120.500 0.023 0.000 2.543 205 R HA 0.419 4.755 4.340 -0.006 0.000 0.323 205 R C -0.326 175.975 176.300 0.001 0.000 1.002 205 R CA -0.431 55.678 56.100 0.015 0.000 1.106 205 R CB -0.408 29.885 30.300 -0.011 0.000 1.280 205 R HN 0.463 nan 8.270 nan 0.000 0.549 206 L N 3.066 124.278 121.223 -0.019 0.000 2.514 206 L HA 0.018 4.355 4.340 -0.006 0.000 0.280 206 L C 0.161 176.998 176.870 -0.055 0.000 1.223 206 L CA 0.239 54.999 54.840 -0.133 0.000 0.864 206 L CB 0.047 41.999 42.059 -0.177 0.000 1.118 206 L HN 0.470 nan 8.230 nan 0.000 0.494 207 H N 1.944 121.038 119.070 0.040 0.000 2.756 207 H HA -0.128 4.425 4.556 -0.006 0.000 0.315 207 H C 0.512 175.870 175.328 0.050 0.000 1.210 207 H CA 0.802 56.875 56.048 0.042 0.000 1.150 207 H CB -1.522 28.265 29.762 0.042 0.000 1.463 207 H HN 0.773 nan 8.280 nan 0.000 0.427 208 N N -0.948 117.819 118.700 0.112 0.000 2.313 208 N HA 0.002 4.739 4.740 -0.006 0.000 0.207 208 N C -0.202 175.417 175.510 0.180 0.000 1.141 208 N CA 0.345 53.459 53.050 0.107 0.000 0.830 208 N CB 0.388 38.916 38.487 0.069 0.000 1.008 208 N HN 0.174 nan 8.380 nan 0.000 0.481 209 S N -0.503 115.291 115.700 0.157 0.000 3.628 209 S HA -0.065 4.401 4.470 -0.006 0.000 0.373 209 S C 1.029 175.679 174.600 0.083 0.000 0.968 209 S CA 0.707 58.999 58.200 0.153 0.000 1.215 209 S CB -2.104 61.218 63.200 0.204 0.000 0.912 209 S HN 1.204 nan 8.310 nan 0.000 0.495 210 G N 0.192 108.996 108.800 0.007 0.000 2.283 210 G HA2 -0.346 3.611 3.960 -0.006 0.000 0.280 210 G HA3 -0.346 3.611 3.960 -0.006 0.000 0.280 210 G C -0.034 174.729 174.900 -0.228 0.000 1.029 210 G CA 0.825 45.862 45.100 -0.106 0.000 0.840 210 G HN 0.858 nan 8.290 nan 0.000 0.505 211 H N -0.316 118.693 119.070 -0.101 0.000 2.567 211 H HA 0.434 4.987 4.556 -0.005 0.000 0.294 211 H C 2.017 177.266 175.328 -0.132 0.000 1.050 211 H CA 1.033 56.992 56.048 -0.149 0.000 1.168 211 H CB 0.114 29.756 29.762 -0.201 0.000 1.422 211 H HN 1.053 nan 8.280 nan 0.000 0.562 212 G N 1.214 109.996 108.800 -0.031 0.000 2.601 212 G HA2 -0.428 3.529 3.960 -0.006 0.000 0.306 212 G HA3 -0.428 3.529 3.960 -0.006 0.000 0.306 212 G C 1.083 175.975 174.900 -0.015 0.000 1.172 212 G CA 0.562 45.642 45.100 -0.033 0.000 0.966 212 G HN 0.512 nan 8.290 nan 0.000 0.542 213 E N 0.550 120.742 120.200 -0.014 0.000 2.489 213 E HA 0.295 4.642 4.350 -0.006 0.000 0.193 213 E C 1.290 177.901 176.600 0.018 0.000 1.057 213 E CA -0.208 56.196 56.400 0.007 0.000 0.866 213 E CB 0.293 30.011 29.700 0.030 0.000 0.916 213 E HN 0.467 nan 8.360 nan 0.000 0.500 214 L N 2.401 123.607 121.223 -0.028 0.000 2.455 214 L HA 0.028 4.364 4.340 -0.006 0.000 0.272 214 L C -0.410 176.499 176.870 0.064 0.000 1.174 214 L CA -0.181 54.640 54.840 -0.032 0.000 0.869 214 L CB 0.554 42.459 42.059 -0.257 0.000 1.130 214 L HN -0.128 nan 8.230 nan 0.000 0.474 215 E N 2.192 122.488 120.200 0.159 0.000 2.259 215 E HA 0.104 4.451 4.350 -0.006 0.000 0.281 215 E C 0.944 177.683 176.600 0.232 0.000 1.037 215 E CA 0.336 56.810 56.400 0.123 0.000 0.854 215 E CB 1.200 30.917 29.700 0.028 0.000 1.051 215 E HN 0.697 nan 8.360 nan 0.000 0.409 216 T N -1.034 113.630 114.554 0.182 0.000 3.067 216 T HA -0.011 4.336 4.350 -0.006 0.000 0.261 216 T C 0.766 175.592 174.700 0.210 0.000 1.110 216 T CA 0.475 62.713 62.100 0.230 0.000 1.113 216 T CB -0.175 68.794 68.868 0.169 0.000 0.917 216 T HN 0.505 nan 8.240 nan 0.000 0.499 217 T N -1.099 113.557 114.554 0.170 0.000 2.894 217 T HA 0.789 5.135 4.350 -0.006 0.000 0.309 217 T C -1.282 173.506 174.700 0.148 0.000 1.208 217 T CA -0.594 61.589 62.100 0.139 0.000 1.016 217 T CB 2.045 70.984 68.868 0.117 0.000 1.192 217 T HN 0.643 nan 8.240 nan 0.000 0.491 218 A N 1.204 124.092 122.820 0.113 0.000 2.594 218 A HA 0.757 5.073 4.320 -0.006 0.000 0.296 218 A C -2.196 175.416 177.584 0.047 0.000 1.061 218 A CA -0.799 51.298 52.037 0.101 0.000 0.689 218 A CB 1.722 20.800 19.000 0.131 0.000 1.280 218 A HN 1.166 nan 8.150 nan 0.000 0.406 219 L N 1.295 122.521 121.223 0.005 0.000 2.438 219 L HA 0.780 5.116 4.340 -0.006 0.000 0.270 219 L C -1.064 175.761 176.870 -0.074 0.000 0.972 219 L CA -0.172 54.664 54.840 -0.007 0.000 0.831 219 L CB 1.487 43.555 42.059 0.015 0.000 1.273 219 L HN 0.849 nan 8.230 nan 0.000 0.405 220 C N 3.097 122.349 119.300 -0.080 0.000 2.507 220 C HA 0.621 5.078 4.460 -0.006 0.000 0.319 220 C C -0.493 174.356 174.990 -0.235 0.000 1.208 220 C CA -0.807 58.057 59.018 -0.257 0.000 1.619 220 C CB 1.107 28.623 27.740 -0.374 0.000 2.230 220 C HN 0.903 nan 8.230 nan 0.000 0.492 221 H N 0.987 119.804 119.070 -0.422 0.000 2.727 221 H HA 0.635 5.187 4.556 -0.007 0.000 0.330 221 H C -1.568 173.575 175.328 -0.309 0.000 0.986 221 H CA -0.457 55.470 56.048 -0.202 0.000 1.251 221 H CB 0.502 30.255 29.762 -0.016 0.000 1.493 221 H HN 0.564 nan 8.280 nan 0.000 0.515 222 F N 2.871 122.995 119.950 0.290 0.000 2.469 222 F HA 0.338 4.861 4.527 -0.007 0.000 0.332 222 F C 0.308 176.281 175.800 0.287 0.000 1.103 222 F CA -0.635 57.533 58.000 0.280 0.000 0.979 222 F CB 2.254 41.356 39.000 0.171 0.000 1.137 222 F HN 0.390 nan 8.300 nan 0.000 0.463 223 T N 4.838 119.678 114.554 0.477 0.000 2.767 223 T HA 0.632 4.978 4.350 -0.006 0.000 0.284 223 T C -0.360 174.454 174.700 0.189 0.000 0.973 223 T CA -0.423 61.916 62.100 0.399 0.000 0.996 223 T CB 0.899 70.000 68.868 0.388 0.000 0.927 223 T HN 0.125 nan 8.240 nan 0.000 0.456 224 L N 1.784 123.028 121.223 0.035 0.000 2.299 224 L HA 0.489 4.825 4.340 -0.006 0.000 0.268 224 L C 0.841 177.683 176.870 -0.046 0.000 1.012 224 L CA -0.842 53.943 54.840 -0.093 0.000 0.816 224 L CB 0.435 42.342 42.059 -0.254 0.000 1.355 224 L HN 0.595 nan 8.230 nan 0.000 0.457 225 E N 0.436 120.610 120.200 -0.043 0.000 2.459 225 E HA -0.091 4.255 4.350 -0.006 0.000 0.264 225 E C 0.117 176.670 176.600 -0.079 0.000 1.055 225 E CA 0.496 56.876 56.400 -0.034 0.000 0.957 225 E CB -0.044 29.645 29.700 -0.019 0.000 0.952 225 E HN 0.573 nan 8.360 nan 0.000 0.448 226 N N 1.768 120.430 118.700 -0.064 0.000 2.725 226 N HA -0.254 4.482 4.740 -0.006 0.000 0.249 226 N C -1.078 174.334 175.510 -0.163 0.000 1.103 226 N CA 1.405 54.401 53.050 -0.089 0.000 0.707 226 N CB -1.122 37.313 38.487 -0.086 0.000 1.043 226 N HN 0.737 nan 8.380 nan 0.000 0.553 227 E N -2.901 117.189 120.200 -0.184 0.000 2.586 227 E HA -0.239 4.107 4.350 -0.006 0.000 0.259 227 E C -0.693 175.396 176.600 -0.851 0.000 1.107 227 E CA 0.909 57.090 56.400 -0.365 0.000 0.754 227 E CB -1.628 27.948 29.700 -0.207 0.000 1.335 227 E HN 0.286 nan 8.360 nan 0.000 0.411 228 V N 1.436 121.002 119.914 -0.581 0.000 2.488 228 V HA 0.270 4.386 4.120 -0.006 0.000 0.277 228 V C 0.167 175.963 176.094 -0.498 0.000 1.046 228 V CA 0.289 62.261 62.300 -0.546 0.000 0.986 228 V CB 0.151 31.810 31.823 -0.274 0.000 0.989 228 V HN 0.086 nan 8.190 nan 0.000 0.475 229 F N 2.729 122.661 119.950 -0.029 0.000 2.492 229 F HA 0.830 5.353 4.527 -0.007 0.000 0.327 229 F C 0.352 176.122 175.800 -0.050 0.000 1.079 229 F CA -1.148 56.830 58.000 -0.036 0.000 0.967 229 F CB 1.757 40.718 39.000 -0.065 0.000 1.169 229 F HN 0.518 nan 8.300 nan 0.000 0.472 230 A N 1.269 124.197 122.820 0.179 0.000 2.374 230 A HA 0.753 5.069 4.320 -0.006 0.000 0.305 230 A C -0.737 176.970 177.584 0.205 0.000 1.053 230 A CA -0.636 51.500 52.037 0.164 0.000 0.726 230 A CB 1.190 20.273 19.000 0.137 0.000 1.229 230 A HN 0.790 nan 8.150 nan 0.000 0.431 231 S N 1.126 116.909 115.700 0.139 0.000 2.578 231 S HA 0.810 5.276 4.470 -0.006 0.000 0.301 231 S C -0.864 173.852 174.600 0.194 0.000 1.091 231 S CA -0.661 57.605 58.200 0.109 0.000 1.032 231 S CB 1.573 64.786 63.200 0.022 0.000 1.064 231 S HN 1.626 nan 8.310 nan 0.000 0.508 232 L N 1.617 122.945 121.223 0.175 0.000 2.441 232 L HA 0.683 5.019 4.340 -0.006 0.000 0.270 232 L C -0.628 176.299 176.870 0.095 0.000 0.973 232 L CA -0.170 54.775 54.840 0.175 0.000 0.842 232 L CB 1.831 44.060 42.059 0.283 0.000 1.239 232 L HN 0.875 nan 8.230 nan 0.000 0.406 233 S N 5.748 121.494 115.700 0.077 0.000 2.437 233 S HA 0.830 5.296 4.470 -0.006 0.000 0.305 233 S C -0.603 174.012 174.600 0.025 0.000 1.109 233 S CA -0.426 57.804 58.200 0.049 0.000 1.099 233 S CB 0.407 63.636 63.200 0.048 0.000 1.004 233 S HN 0.539 nan 8.310 nan 0.000 0.475 234 I N 4.076 124.654 120.570 0.015 0.000 2.498 234 I HA 0.475 4.641 4.170 -0.006 0.000 0.290 234 I C -1.236 174.878 176.117 -0.005 0.000 1.032 234 I CA -0.571 60.713 61.300 -0.026 0.000 1.073 234 I CB 2.225 40.217 38.000 -0.013 0.000 1.251 234 I HN 0.735 nan 8.210 nan 0.000 0.426 235 D N 3.152 123.525 120.400 -0.045 0.000 2.753 235 D HA 0.247 4.883 4.640 -0.006 0.000 0.224 235 D C -1.055 175.251 176.300 0.010 0.000 1.213 235 D CA -0.574 53.441 54.000 0.025 0.000 0.833 235 D CB 1.012 41.846 40.800 0.057 0.000 1.607 235 D HN 0.436 nan 8.370 nan 0.000 0.463 236 Y N 0.833 121.206 120.300 0.121 0.000 2.811 236 Y HA 0.336 4.883 4.550 -0.006 0.000 0.330 236 Y C 0.414 176.374 175.900 0.100 0.000 1.081 236 Y CA -0.293 57.893 58.100 0.144 0.000 1.408 236 Y CB 0.362 38.904 38.460 0.135 0.000 1.235 236 Y HN 0.305 nan 8.280 nan 0.000 0.529 237 L N -0.067 121.286 121.223 0.218 0.000 3.014 237 L HA 0.247 4.584 4.340 -0.006 0.000 0.263 237 L C 0.679 177.624 176.870 0.125 0.000 1.207 237 L CA -0.195 54.737 54.840 0.153 0.000 1.017 237 L CB 0.222 42.350 42.059 0.115 0.000 1.360 237 L HN 0.055 nan 8.230 nan 0.000 0.560 238 R N 2.700 123.288 120.500 0.147 0.000 2.446 238 R HA 0.108 4.445 4.340 -0.006 0.000 0.314 238 R C -2.190 174.179 176.300 0.116 0.000 1.003 238 R CA -1.207 54.967 56.100 0.122 0.000 1.018 238 R CB 0.350 30.737 30.300 0.144 0.000 0.945 238 R HN -0.093 nan 8.270 nan 0.000 0.419 239 P HA -0.047 nan 4.420 nan 0.000 0.268 239 P C 0.017 177.361 177.300 0.074 0.000 1.208 239 P CA -0.251 62.892 63.100 0.071 0.000 0.777 239 P CB 0.742 32.473 31.700 0.052 0.000 0.875 240 Q N 1.868 121.707 119.800 0.065 0.000 2.135 240 Q HA -0.112 4.224 4.340 -0.006 0.000 0.204 240 Q C 2.243 178.277 176.000 0.056 0.000 0.981 240 Q CA 2.258 58.098 55.803 0.062 0.000 0.856 240 Q CB -1.199 27.568 28.738 0.049 0.000 0.902 240 Q HN 0.739 nan 8.270 nan 0.000 0.425 241 G N 0.573 109.401 108.800 0.047 0.000 2.535 241 G HA2 0.031 3.988 3.960 -0.006 0.000 0.218 241 G HA3 0.031 3.988 3.960 -0.006 0.000 0.218 241 G C 0.565 175.492 174.900 0.045 0.000 1.122 241 G CA 0.549 45.673 45.100 0.041 0.000 0.769 241 G HN 0.434 nan 8.290 nan 0.000 0.549 242 A N 1.057 123.910 122.820 0.054 0.000 2.520 242 A HA 0.416 4.733 4.320 -0.006 0.000 0.235 242 A C -0.146 177.472 177.584 0.058 0.000 1.065 242 A CA -0.445 51.625 52.037 0.054 0.000 0.764 242 A CB 0.615 19.653 19.000 0.064 0.000 1.002 242 A HN 0.185 nan 8.150 nan 0.000 0.502 243 P HA 0.002 nan 4.420 nan 0.000 0.225 243 P C 0.515 177.854 177.300 0.064 0.000 1.156 243 P CA 1.589 64.719 63.100 0.050 0.000 0.787 243 P CB -0.101 31.622 31.700 0.038 0.000 0.802 244 T N -3.698 110.899 114.554 0.072 0.000 2.887 244 T HA 0.341 4.688 4.350 -0.006 0.000 0.292 244 T C 0.756 175.531 174.700 0.124 0.000 1.087 244 T CA -0.456 61.701 62.100 0.095 0.000 1.009 244 T CB 1.123 70.025 68.868 0.057 0.000 1.203 244 T HN 0.103 nan 8.240 nan 0.000 0.518 245 H N -0.424 118.708 119.070 0.103 0.000 2.551 245 H HA 0.312 4.865 4.556 -0.004 0.000 0.266 245 H C -0.128 175.341 175.328 0.235 0.000 0.977 245 H CA 0.528 56.657 56.048 0.134 0.000 1.163 245 H CB 0.093 29.908 29.762 0.087 0.000 1.381 245 H HN 0.710 nan 8.280 nan 0.000 0.581 246 D N -0.919 119.333 120.400 -0.246 0.000 2.596 246 D HA 0.271 4.908 4.640 -0.006 0.000 0.234 246 D C -1.228 175.054 176.300 -0.030 0.000 1.181 246 D CA -0.955 52.982 54.000 -0.105 0.000 0.856 246 D CB 1.652 42.308 40.800 -0.240 0.000 1.498 246 D HN 0.155 nan 8.370 nan 0.000 0.446 247 D N 0.311 120.705 120.400 -0.010 0.000 2.668 247 D HA 0.189 4.826 4.640 -0.006 0.000 0.247 247 D C -1.452 174.864 176.300 0.028 0.000 1.268 247 D CA -0.269 53.733 54.000 0.003 0.000 0.842 247 D CB 0.372 41.175 40.800 0.006 0.000 1.399 247 D HN 0.139 nan 8.370 nan 0.000 0.530 248 D N 1.747 122.201 120.400 0.090 0.000 2.256 248 D HA 0.466 5.103 4.640 -0.006 0.000 0.250 248 D C 0.687 177.080 176.300 0.154 0.000 1.093 248 D CA 0.056 54.196 54.000 0.233 0.000 0.882 248 D CB 1.411 42.462 40.800 0.418 0.000 1.185 248 D HN 0.321 nan 8.370 nan 0.000 0.437 252 I N 4.756 125.327 120.570 0.002 0.000 2.411 252 I HA 0.352 4.518 4.170 -0.006 0.000 0.284 252 I C -0.585 175.522 176.117 -0.016 0.000 1.012 252 I CA -0.961 60.332 61.300 -0.011 0.000 1.119 252 I CB 2.104 40.081 38.000 -0.037 0.000 1.261 252 I HN 0.226 nan 8.210 nan 0.000 0.448 253 V N 5.610 125.515 119.914 -0.015 0.000 2.347 253 V HA 0.742 4.858 4.120 -0.006 0.000 0.280 253 V C 0.587 176.662 176.094 -0.031 0.000 1.021 253 V CA -0.333 61.958 62.300 -0.016 0.000 0.847 253 V CB 1.172 32.992 31.823 -0.007 0.000 0.990 253 V HN 0.868 nan 8.190 nan 0.000 0.444 254 G N 2.189 110.970 108.800 -0.032 0.000 2.788 254 G HA2 0.500 4.457 3.960 -0.006 0.000 0.293 254 G HA3 0.500 4.457 3.960 -0.006 0.000 0.293 254 G C 0.877 175.757 174.900 -0.034 0.000 1.305 254 G CA 0.297 45.372 45.100 -0.041 0.000 1.005 254 G HN 0.670 nan 8.290 nan 0.000 0.496 255 T N -2.418 112.114 114.554 -0.038 0.000 2.962 255 T HA -0.010 4.336 4.350 -0.006 0.000 0.270 255 T C 1.719 176.404 174.700 -0.025 0.000 1.088 255 T CA 0.859 62.941 62.100 -0.031 0.000 1.127 255 T CB 0.052 68.899 68.868 -0.034 0.000 0.883 255 T HN 0.403 nan 8.240 nan 0.000 0.493 256 R N 0.170 120.655 120.500 -0.027 0.000 2.446 256 R HA 0.488 4.825 4.340 -0.006 0.000 0.254 256 R C 0.829 177.119 176.300 -0.017 0.000 0.918 256 R CA 0.194 56.281 56.100 -0.022 0.000 1.069 256 R CB 1.364 31.648 30.300 -0.026 0.000 1.194 256 R HN 0.485 nan 8.270 nan 0.000 0.534 257 G N 0.423 109.213 108.800 -0.017 0.000 2.441 257 G HA2 0.434 4.390 3.960 -0.006 0.000 0.294 257 G HA3 0.434 4.390 3.960 -0.006 0.000 0.294 257 G C -1.767 173.129 174.900 -0.006 0.000 1.393 257 G CA -0.740 44.355 45.100 -0.008 0.000 0.796 257 G HN -0.034 nan 8.290 nan 0.000 0.494 258 I N 0.216 120.792 120.570 0.010 0.000 2.499 258 I HA 0.497 4.663 4.170 -0.006 0.000 0.288 258 I C -0.556 175.576 176.117 0.025 0.000 1.048 258 I CA -1.070 60.239 61.300 0.015 0.000 1.062 258 I CB 2.335 40.352 38.000 0.027 0.000 1.238 258 I HN 0.242 nan 8.210 nan 0.000 0.426 259 V N 5.179 125.093 119.914 0.001 0.000 2.459 259 V HA 0.460 4.576 4.120 -0.006 0.000 0.295 259 V C -0.429 175.665 176.094 0.001 0.000 1.029 259 V CA -0.509 61.787 62.300 -0.008 0.000 0.874 259 V CB 1.906 33.696 31.823 -0.056 0.000 0.985 259 V HN 0.772 nan 8.190 nan 0.000 0.438 260 E N 3.424 123.644 120.200 0.033 0.000 2.246 260 E HA 0.600 4.946 4.350 -0.006 0.000 0.266 260 E C -1.812 174.795 176.600 0.012 0.000 0.880 260 E CA -0.520 55.902 56.400 0.036 0.000 0.762 260 E CB 2.209 31.962 29.700 0.089 0.000 1.180 260 E HN 0.416 nan 8.360 nan 0.000 0.416 261 V N 6.571 126.422 119.914 -0.107 0.000 2.350 261 V HA 0.506 4.622 4.120 -0.006 0.000 0.276 261 V C -0.066 175.947 176.094 -0.135 0.000 1.028 261 V CA -0.446 61.720 62.300 -0.222 0.000 0.860 261 V CB 0.874 32.341 31.823 -0.594 0.000 0.990 261 V HN 0.703 nan 8.190 nan 0.000 0.453 262 I N 4.226 124.763 120.570 -0.056 0.000 2.722 262 I HA 0.447 4.613 4.170 -0.006 0.000 0.292 262 I C 0.093 176.186 176.117 -0.040 0.000 1.267 262 I CA -0.384 60.895 61.300 -0.036 0.000 1.036 262 I CB 1.915 39.915 38.000 -0.001 0.000 1.281 262 I HN 0.683 nan 8.210 nan 0.000 0.423 263 N N 4.923 123.572 118.700 -0.084 0.000 2.735 263 N HA -0.205 4.532 4.740 -0.006 0.000 0.248 263 N C -0.148 175.245 175.510 -0.195 0.000 1.083 263 N CA 1.526 54.523 53.050 -0.089 0.000 0.703 263 N CB -0.677 37.804 38.487 -0.010 0.000 1.005 263 N HN 0.841 nan 8.380 nan 0.000 0.550 264 E N -3.208 116.729 120.200 -0.438 0.000 2.971 264 E HA -0.316 4.030 4.350 -0.006 0.000 0.278 264 E C -0.185 176.144 176.600 -0.451 0.000 1.009 264 E CA 1.081 56.966 56.400 -0.859 0.000 0.862 264 E CB -0.845 28.561 29.700 -0.490 0.000 1.436 264 E HN 0.587 nan 8.360 nan 0.000 0.434 265 R N -0.527 119.811 120.500 -0.271 0.000 2.888 265 R HA 0.715 5.051 4.340 -0.006 0.000 0.266 265 R C -0.760 175.415 176.300 -0.208 0.000 1.020 265 R CA -0.814 55.163 56.100 -0.206 0.000 0.963 265 R CB 2.194 32.397 30.300 -0.163 0.000 1.197 265 R HN -0.098 nan 8.270 nan 0.000 0.481 266 V N 1.952 121.642 119.914 -0.373 0.000 2.588 266 V HA 0.545 4.661 4.120 -0.006 0.000 0.304 266 V C -1.266 174.510 176.094 -0.530 0.000 1.042 266 V CA -0.650 61.474 62.300 -0.294 0.000 0.877 266 V CB 1.569 33.260 31.823 -0.221 0.000 0.996 266 V HN 0.502 nan 8.190 nan 0.000 0.425 267 F N 4.500 124.371 119.950 -0.132 0.000 2.551 267 F HA 0.762 5.290 4.527 0.002 0.000 0.316 267 F C -0.428 175.293 175.800 -0.133 0.000 1.089 267 F CA -0.768 57.129 58.000 -0.171 0.000 0.915 267 F CB 2.050 40.956 39.000 -0.156 0.000 1.186 267 F HN 0.340 nan 8.300 nan 0.000 0.456 268 L N 2.123 123.340 121.223 -0.010 0.000 2.362 268 L HA 0.762 5.099 4.340 -0.006 0.000 0.275 268 L C -0.796 176.107 176.870 0.055 0.000 0.998 268 L CA 0.013 54.857 54.840 0.007 0.000 0.820 268 L CB 2.049 44.082 42.059 -0.044 0.000 1.270 268 L HN 0.571 nan 8.230 nan 0.000 0.415 269 T N 4.080 118.706 114.554 0.120 0.000 2.815 269 T HA 0.710 5.056 4.350 -0.006 0.000 0.289 269 T C -1.127 173.613 174.700 0.066 0.000 1.000 269 T CA -0.419 61.775 62.100 0.157 0.000 0.958 269 T CB 1.106 70.098 68.868 0.208 0.000 0.944 269 T HN 0.818 nan 8.240 nan 0.000 0.442 270 D N 1.061 121.489 120.400 0.047 0.000 3.236 270 D HA 0.148 4.785 4.640 -0.006 0.000 0.325 270 D C 1.092 177.402 176.300 0.017 0.000 1.352 270 D CA -0.692 53.320 54.000 0.020 0.000 0.979 270 D CB 0.121 40.922 40.800 0.003 0.000 1.410 270 D HN 0.334 nan 8.370 nan 0.000 0.588 271 E N 0.392 120.595 120.200 0.005 0.000 2.338 271 E HA -0.168 4.179 4.350 -0.006 0.000 0.197 271 E C 0.800 177.403 176.600 0.005 0.000 1.007 271 E CA 0.949 57.351 56.400 0.003 0.000 0.849 271 E CB -0.212 29.486 29.700 -0.003 0.000 0.774 271 E HN 0.483 nan 8.360 nan 0.000 0.506 272 K N 0.532 120.935 120.400 0.005 0.000 2.393 272 K HA 0.211 4.527 4.320 -0.006 0.000 0.193 272 K C 0.779 177.388 176.600 0.016 0.000 1.026 272 K CA 0.465 56.755 56.287 0.005 0.000 1.064 272 K CB 0.747 33.245 32.500 -0.004 0.000 0.833 272 K HN 0.290 nan 8.250 nan 0.000 0.521 273 G N 1.025 109.844 108.800 0.031 0.000 2.352 273 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.324 273 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.324 273 G C -1.788 173.174 174.900 0.103 0.000 1.249 273 G CA -0.842 44.295 45.100 0.061 0.000 1.053 273 G HN 0.342 nan 8.290 nan 0.000 0.492 274 H N 1.253 120.336 119.070 0.021 0.000 2.539 274 H HA 0.802 5.357 4.556 -0.001 0.000 0.332 274 H C 0.352 175.728 175.328 0.080 0.000 1.031 274 H CA -0.104 55.971 56.048 0.045 0.000 1.206 274 H CB 0.774 30.550 29.762 0.024 0.000 1.446 274 H HN 0.901 nan 8.280 nan 0.000 0.496 275 R N 3.348 123.659 120.500 -0.316 0.000 2.692 275 R HA 0.251 4.588 4.340 -0.006 0.000 0.269 275 R C -1.170 175.012 176.300 -0.197 0.000 1.030 275 R CA -0.905 55.089 56.100 -0.177 0.000 0.882 275 R CB 0.602 30.849 30.300 -0.087 0.000 1.250 275 R HN 0.712 nan 8.270 nan 0.000 0.465 276 E N 1.027 121.086 120.200 -0.236 0.000 2.366 276 E HA 0.366 4.713 4.350 -0.006 0.000 0.266 276 E C -0.933 175.452 176.600 -0.358 0.000 1.051 276 E CA -0.632 55.417 56.400 -0.584 0.000 0.884 276 E CB 1.270 30.585 29.700 -0.642 0.000 1.006 276 E HN 0.339 nan 8.360 nan 0.000 0.417 277 V N 5.869 125.556 119.914 -0.378 0.000 2.628 277 V HA 0.382 4.498 4.120 -0.006 0.000 0.306 277 V C -2.063 173.905 176.094 -0.209 0.000 1.045 277 V CA -1.716 60.444 62.300 -0.233 0.000 0.905 277 V CB 1.610 33.318 31.823 -0.192 0.000 0.997 277 V HN 0.799 nan 8.190 nan 0.000 0.436 278 P HA 0.265 nan 4.420 nan 0.000 0.272 278 P C -1.100 176.142 177.300 -0.097 0.000 1.223 278 P CA -0.159 62.874 63.100 -0.112 0.000 0.784 278 P CB 0.743 32.395 31.700 -0.079 0.000 0.923 279 L N 1.982 123.160 121.223 -0.074 0.000 2.309 279 L HA 0.344 4.681 4.340 -0.006 0.000 0.282 279 L C 1.088 177.942 176.870 -0.027 0.000 1.036 279 L CA -1.375 53.434 54.840 -0.052 0.000 0.806 279 L CB 1.384 43.426 42.059 -0.028 0.000 1.220 279 L HN 0.240 nan 8.230 nan 0.000 0.429 280 V N -0.258 119.643 119.914 -0.022 0.000 3.484 280 V HA 0.058 4.174 4.120 -0.006 0.000 0.304 280 V C 0.364 176.466 176.094 0.014 0.000 1.116 280 V CA -0.657 61.640 62.300 -0.004 0.000 1.187 280 V CB 0.445 32.268 31.823 0.000 0.000 1.062 280 V HN 0.926 nan 8.190 nan 0.000 0.489 281 E N 1.785 121.998 120.200 0.022 0.000 2.392 281 E HA 0.188 4.535 4.350 -0.006 0.000 0.264 281 E C 0.351 176.983 176.600 0.054 0.000 1.024 281 E CA -0.292 56.129 56.400 0.035 0.000 0.903 281 E CB 0.510 30.229 29.700 0.031 0.000 0.963 281 E HN 0.880 nan 8.360 nan 0.000 0.432 282 K N 2.330 122.769 120.400 0.065 0.000 2.397 282 K HA 0.290 4.606 4.320 -0.006 0.000 0.265 282 K C 0.377 177.045 176.600 0.113 0.000 0.982 282 K CA -0.078 56.263 56.287 0.091 0.000 0.931 282 K CB 0.637 33.192 32.500 0.092 0.000 0.943 282 K HN 0.484 nan 8.250 nan 0.000 0.501 283 G N 0.100 109.005 108.800 0.176 0.000 2.887 283 G HA2 0.322 4.279 3.960 -0.006 0.000 0.277 283 G HA3 0.322 4.279 3.960 -0.006 0.000 0.277 283 G C -1.267 173.699 174.900 0.110 0.000 1.346 283 G CA -0.497 44.733 45.100 0.217 0.000 1.058 283 G HN 0.515 nan 8.290 nan 0.000 0.535 284 Q N -0.455 119.296 119.800 -0.083 0.000 2.268 284 Q HA 0.219 4.556 4.340 -0.006 0.000 0.266 284 Q C 0.561 176.169 176.000 -0.654 0.000 1.006 284 Q CA -0.644 55.016 55.803 -0.238 0.000 0.824 284 Q CB 2.718 31.414 28.738 -0.070 0.000 1.306 284 Q HN 0.553 nan 8.270 nan 0.000 0.424 285 I N 3.534 123.588 120.570 -0.859 0.000 2.226 285 I HA -0.217 3.949 4.170 -0.006 0.000 0.245 285 I C 1.363 177.235 176.117 -0.409 0.000 1.100 285 I CA 1.337 62.047 61.300 -0.984 0.000 1.374 285 I CB 0.030 37.708 38.000 -0.537 0.000 1.057 285 I HN 0.669 nan 8.210 nan 0.000 0.413 286 F N 1.738 121.421 119.950 -0.445 0.000 2.259 286 F HA -0.127 4.397 4.527 -0.006 0.000 0.298 286 F C 2.328 178.011 175.800 -0.196 0.000 1.088 286 F CA 1.538 59.279 58.000 -0.433 0.000 1.358 286 F CB -0.273 38.460 39.000 -0.444 0.000 1.040 286 F HN 0.111 nan 8.300 nan 0.000 0.505 287 E N -0.419 119.684 120.200 -0.161 0.000 2.085 287 E HA -0.279 4.068 4.350 -0.006 0.000 0.194 287 E C 1.702 178.175 176.600 -0.211 0.000 0.994 287 E CA 1.543 57.839 56.400 -0.172 0.000 0.801 287 E CB -0.277 29.366 29.700 -0.095 0.000 0.743 287 E HN 0.323 nan 8.360 nan 0.000 0.453 288 D N -0.445 119.828 120.400 -0.213 0.000 2.219 288 D HA -0.129 4.507 4.640 -0.006 0.000 0.205 288 D C 1.439 177.658 176.300 -0.135 0.000 0.970 288 D CA 0.537 54.456 54.000 -0.134 0.000 0.851 288 D CB -0.022 40.735 40.800 -0.072 0.000 0.943 288 D HN 0.090 nan 8.370 nan 0.000 0.488 289 F N 0.321 120.051 119.950 -0.366 0.000 2.098 289 F HA 0.003 4.527 4.527 -0.006 0.000 0.294 289 F C 2.000 177.499 175.800 -0.501 0.000 1.107 289 F CA 0.930 58.698 58.000 -0.387 0.000 1.234 289 F CB -0.134 38.547 39.000 -0.532 0.000 1.002 289 F HN -0.101 nan 8.300 nan 0.000 0.472 290 L N 0.311 121.215 121.223 -0.532 0.000 2.013 290 L HA -0.278 4.058 4.340 -0.006 0.000 0.212 290 L C 2.630 179.257 176.870 -0.405 0.000 1.073 290 L CA 1.620 56.163 54.840 -0.496 0.000 0.753 290 L CB -0.775 41.037 42.059 -0.412 0.000 0.890 290 L HN 0.095 nan 8.230 nan 0.000 0.432 291 R N -0.181 120.124 120.500 -0.325 0.000 2.117 291 R HA -0.249 4.087 4.340 -0.006 0.000 0.243 291 R C 2.213 178.310 176.300 -0.338 0.000 1.143 291 R CA 1.798 57.740 56.100 -0.263 0.000 0.968 291 R CB -0.350 29.838 30.300 -0.187 0.000 0.863 291 R HN 0.345 nan 8.270 nan 0.000 0.444 292 E N 1.109 121.022 120.200 -0.478 0.000 2.051 292 E HA -0.171 4.175 4.350 -0.006 0.000 0.192 292 E C 1.792 177.993 176.600 -0.664 0.000 0.991 292 E CA 1.285 57.298 56.400 -0.644 0.000 0.799 292 E CB -0.066 29.021 29.700 -1.023 0.000 0.748 292 E HN 0.119 nan 8.360 nan 0.000 0.449 293 I N 0.690 120.820 120.570 -0.733 0.000 2.286 293 I HA -0.186 3.981 4.170 -0.006 0.000 0.248 293 I C 1.811 177.708 176.117 -0.366 0.000 1.115 293 I CA 1.349 62.267 61.300 -0.636 0.000 1.392 293 I CB -0.903 36.693 38.000 -0.674 0.000 1.065 293 I HN 0.148 nan 8.210 nan 0.000 0.418 294 R N 0.575 120.894 120.500 -0.302 0.000 2.363 294 R HA 0.194 4.530 4.340 -0.006 0.000 0.236 294 R C 1.383 177.584 176.300 -0.165 0.000 0.966 294 R CA 0.531 56.516 56.100 -0.191 0.000 1.100 294 R CB -0.159 30.045 30.300 -0.160 0.000 1.125 294 R HN 0.448 nan 8.270 nan 0.000 0.514 295 G N 1.345 110.027 108.800 -0.197 0.000 2.200 295 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.267 295 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.267 295 G C 0.756 175.578 174.900 -0.130 0.000 0.993 295 G CA 0.620 45.628 45.100 -0.154 0.000 0.701 295 G HN 0.469 nan 8.290 nan 0.000 0.524 296 Q N -0.407 119.308 119.800 -0.142 0.000 2.472 296 Q HA 0.395 4.732 4.340 -0.006 0.000 0.208 296 Q C 1.341 177.277 176.000 -0.106 0.000 0.958 296 Q CA 0.633 56.370 55.803 -0.111 0.000 0.932 296 Q CB 0.279 28.951 28.738 -0.110 0.000 1.007 296 Q HN 1.343 nan 8.270 nan 0.000 0.508 297 G N 0.245 108.965 108.800 -0.133 0.000 2.345 297 G HA2 -0.012 3.945 3.960 -0.006 0.000 0.310 297 G HA3 -0.012 3.945 3.960 -0.006 0.000 0.310 297 G C -1.672 173.138 174.900 -0.149 0.000 1.476 297 G CA -1.110 43.923 45.100 -0.112 0.000 0.978 297 G HN -0.187 nan 8.290 nan 0.000 0.656 298 K N 0.027 120.366 120.400 -0.103 0.000 2.297 298 K HA 0.436 4.752 4.320 -0.006 0.000 0.286 298 K C 0.950 177.515 176.600 -0.060 0.000 1.053 298 K CA -0.362 55.865 56.287 -0.100 0.000 0.940 298 K CB 1.151 33.633 32.500 -0.032 0.000 1.019 298 K HN 0.734 nan 8.250 nan 0.000 0.475 302 T N 1.906 116.488 114.554 0.047 0.000 2.868 302 T HA 0.420 4.766 4.350 -0.006 0.000 0.292 302 T C -1.500 173.064 174.700 -0.227 0.000 1.028 302 T CA -1.385 60.717 62.100 0.005 0.000 1.059 302 T CB 1.745 70.637 68.868 0.039 0.000 0.991 302 T HN 0.359 nan 8.240 nan 0.000 0.531 303 P HA -0.039 nan 4.420 nan 0.000 0.218 303 P C 1.275 178.251 177.300 -0.541 0.000 1.149 303 P CA 0.862 63.369 63.100 -0.988 0.000 0.817 303 P CB 0.072 30.953 31.700 -1.366 0.000 0.785 304 E N -0.200 119.842 120.200 -0.264 0.000 2.038 304 E HA -0.196 4.150 4.350 -0.006 0.000 0.195 304 E C 1.783 178.316 176.600 -0.111 0.000 1.000 304 E CA 1.445 57.777 56.400 -0.114 0.000 0.803 304 E CB -1.049 28.648 29.700 -0.006 0.000 0.750 304 E HN 0.259 nan 8.360 nan 0.000 0.448 305 D N -0.221 120.134 120.400 -0.076 0.000 2.116 305 D HA -0.124 4.513 4.640 -0.006 0.000 0.193 305 D C 1.991 178.234 176.300 -0.094 0.000 0.998 305 D CA 1.385 55.342 54.000 -0.073 0.000 0.836 305 D CB -0.470 40.337 40.800 0.010 0.000 0.951 305 D HN 0.037 nan 8.370 nan 0.000 0.449 306 S N -0.018 115.641 115.700 -0.068 0.000 2.419 306 S HA -0.059 4.408 4.470 -0.006 0.000 0.233 306 S C 2.143 176.743 174.600 0.001 0.000 1.016 306 S CA 0.414 58.632 58.200 0.029 0.000 0.974 306 S CB 0.010 63.157 63.200 -0.089 0.000 0.786 306 S HN 0.261 nan 8.310 nan 0.000 0.492 307 I N 0.445 120.982 120.570 -0.055 0.000 2.296 307 I HA -0.085 4.082 4.170 -0.006 0.000 0.242 307 I C 2.224 178.289 176.117 -0.087 0.000 1.087 307 I CA 0.534 61.814 61.300 -0.033 0.000 1.393 307 I CB -0.239 37.752 38.000 -0.015 0.000 1.093 307 I HN 0.230 nan 8.210 nan 0.000 0.421 308 L N 0.866 122.004 121.223 -0.142 0.000 2.012 308 L HA -0.236 4.101 4.340 -0.006 0.000 0.210 308 L C 2.718 179.412 176.870 -0.292 0.000 1.073 308 L CA 2.743 57.450 54.840 -0.222 0.000 0.748 308 L CB -1.156 40.709 42.059 -0.323 0.000 0.891 308 L HN 0.472 nan 8.230 nan 0.000 0.431 309 T N -5.276 109.095 114.554 -0.305 0.000 2.821 309 T HA -0.155 4.191 4.350 -0.006 0.000 0.267 309 T C 1.788 176.370 174.700 -0.198 0.000 1.046 309 T CA 1.662 63.570 62.100 -0.321 0.000 1.139 309 T CB -1.091 67.584 68.868 -0.322 0.000 0.871 309 T HN 0.370 nan 8.240 nan 0.000 0.454 310 T N 1.621 116.104 114.554 -0.119 0.000 2.788 310 T HA -0.063 4.284 4.350 -0.006 0.000 0.268 310 T C 1.802 176.402 174.700 -0.166 0.000 1.044 310 T CA 1.518 63.542 62.100 -0.127 0.000 1.139 310 T CB -0.347 68.456 68.868 -0.109 0.000 0.867 310 T HN 0.645 nan 8.240 nan 0.000 0.454 311 E N 0.613 120.727 120.200 -0.142 0.000 2.058 311 E HA -0.131 4.215 4.350 -0.006 0.000 0.194 311 E C 2.121 178.675 176.600 -0.077 0.000 0.997 311 E CA 1.143 57.489 56.400 -0.091 0.000 0.801 311 E CB -0.226 29.458 29.700 -0.027 0.000 0.746 311 E HN 0.493 nan 8.360 nan 0.000 0.450 312 I N 0.962 121.432 120.570 -0.166 0.000 2.286 312 I HA -0.251 3.916 4.170 -0.006 0.000 0.248 312 I C 2.577 178.662 176.117 -0.054 0.000 1.115 312 I CA 0.995 62.196 61.300 -0.165 0.000 1.392 312 I CB -0.316 37.366 38.000 -0.529 0.000 1.065 312 I HN 0.173 nan 8.210 nan 0.000 0.418 313 A N 0.819 123.574 122.820 -0.108 0.000 1.933 313 A HA -0.122 4.194 4.320 -0.006 0.000 0.218 313 A C 2.289 179.832 177.584 -0.068 0.000 1.175 313 A CA 1.382 53.380 52.037 -0.064 0.000 0.628 313 A CB -0.680 18.258 19.000 -0.103 0.000 0.814 313 A HN 0.403 nan 8.150 nan 0.000 0.444 314 L N -1.615 119.512 121.223 -0.159 0.000 2.131 314 L HA -0.070 4.267 4.340 -0.006 0.000 0.206 314 L C 2.490 179.370 176.870 0.016 0.000 1.087 314 L CA 1.247 55.917 54.840 -0.282 0.000 0.767 314 L CB -0.342 41.202 42.059 -0.859 0.000 0.917 314 L HN 0.200 nan 8.230 nan 0.000 0.441 315 K N 0.576 121.076 120.400 0.167 0.000 2.103 315 K HA -0.123 4.193 4.320 -0.006 0.000 0.207 315 K C 2.111 178.808 176.600 0.162 0.000 1.048 315 K CA 1.528 57.983 56.287 0.280 0.000 0.930 315 K CB -0.289 32.346 32.500 0.225 0.000 0.716 315 K HN 0.275 nan 8.250 nan 0.000 0.444 316 A N 0.214 123.104 122.820 0.115 0.000 1.930 316 A HA -0.097 4.220 4.320 -0.006 0.000 0.215 316 A C 2.095 179.670 177.584 -0.015 0.000 1.176 316 A CA 1.270 53.336 52.037 0.047 0.000 0.632 316 A CB -0.391 18.666 19.000 0.095 0.000 0.819 316 A HN 0.232 nan 8.150 nan 0.000 0.445 317 R N -0.757 119.757 120.500 0.022 0.000 2.081 317 R HA -0.147 4.189 4.340 -0.006 0.000 0.235 317 R C 2.046 178.364 176.300 0.030 0.000 1.131 317 R CA 1.698 57.817 56.100 0.032 0.000 0.960 317 R CB -0.430 29.905 30.300 0.059 0.000 0.856 317 R HN 0.431 nan 8.270 nan 0.000 0.436 318 L N 0.551 121.831 121.223 0.096 0.000 2.012 318 L HA -0.190 4.146 4.340 -0.006 0.000 0.210 318 L C 2.341 179.221 176.870 0.017 0.000 1.073 318 L CA 2.225 57.132 54.840 0.111 0.000 0.748 318 L CB -0.900 41.284 42.059 0.207 0.000 0.891 318 L HN 0.144 nan 8.230 nan 0.000 0.431 319 S N -0.956 114.733 115.700 -0.018 0.000 2.365 319 S HA -0.241 4.225 4.470 -0.006 0.000 0.225 319 S C 2.084 176.565 174.600 -0.197 0.000 1.039 319 S CA 1.488 59.634 58.200 -0.089 0.000 1.033 319 S CB -0.493 62.629 63.200 -0.130 0.000 0.887 319 S HN 0.664 nan 8.310 nan 0.000 0.447 320 A N 0.599 123.242 122.820 -0.295 0.000 2.014 320 A HA -0.001 4.316 4.320 -0.006 0.000 0.218 320 A C 1.786 179.128 177.584 -0.403 0.000 1.163 320 A CA 1.500 53.216 52.037 -0.535 0.000 0.652 320 A CB -0.461 17.970 19.000 -0.948 0.000 0.808 320 A HN 0.538 nan 8.150 nan 0.000 0.449 321 D N -0.886 119.423 120.400 -0.152 0.000 2.323 321 D HA -0.035 4.602 4.640 -0.006 0.000 0.209 321 D C 1.798 178.111 176.300 0.021 0.000 0.973 321 D CA 1.727 55.748 54.000 0.035 0.000 0.874 321 D CB 0.094 40.959 40.800 0.108 0.000 0.930 321 D HN 0.626 nan 8.370 nan 0.000 0.521 322 T N -4.543 110.004 114.554 -0.012 0.000 2.975 322 T HA 0.332 4.678 4.350 -0.006 0.000 0.257 322 T C 1.652 176.357 174.700 0.008 0.000 1.003 322 T CA 0.558 62.664 62.100 0.009 0.000 0.932 322 T CB 0.888 69.766 68.868 0.017 0.000 1.087 322 T HN 0.076 nan 8.240 nan 0.000 0.512 323 G N 1.879 110.666 108.800 -0.021 0.000 2.153 323 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.252 323 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.252 323 G C -0.212 174.761 174.900 0.121 0.000 0.994 323 G CA 0.095 45.211 45.100 0.027 0.000 0.698 323 G HN 0.659 nan 8.290 nan 0.000 0.521 324 Q N -0.479 119.370 119.800 0.081 0.000 2.266 324 Q HA 0.588 4.924 4.340 -0.006 0.000 0.261 324 Q C 0.843 176.938 176.000 0.158 0.000 0.985 324 Q CA -1.001 54.866 55.803 0.107 0.000 0.873 324 Q CB 1.446 30.215 28.738 0.052 0.000 1.306 324 Q HN 0.422 nan 8.270 nan 0.000 0.447 325 I N 1.500 122.168 120.570 0.162 0.000 2.662 325 I HA -0.027 4.139 4.170 -0.006 0.000 0.285 325 I C -0.097 176.070 176.117 0.083 0.000 1.161 325 I CA 0.085 61.465 61.300 0.134 0.000 1.415 325 I CB 0.173 38.197 38.000 0.040 0.000 1.385 325 I HN 0.096 nan 8.210 nan 0.000 0.552 326 V N 8.089 128.056 119.914 0.088 0.000 2.398 326 V HA 0.333 4.449 4.120 -0.006 0.000 0.286 326 V C 0.260 176.411 176.094 0.095 0.000 1.026 326 V CA -0.659 61.686 62.300 0.075 0.000 0.868 326 V CB 1.485 33.354 31.823 0.077 0.000 0.982 326 V HN 0.457 nan 8.190 nan 0.000 0.443 327 L N 6.068 127.336 121.223 0.075 0.000 2.371 327 L HA 0.540 4.876 4.340 -0.006 0.000 0.272 327 L C -0.151 176.777 176.870 0.097 0.000 1.124 327 L CA 0.115 55.007 54.840 0.087 0.000 0.816 327 L CB 0.931 43.026 42.059 0.059 0.000 1.129 327 L HN 0.495 nan 8.230 nan 0.000 0.448 328 I N 0.000 120.647 120.570 0.128 0.000 2.984 328 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 328 I CA 0.000 61.378 61.300 0.130 0.000 1.566 328 I CB 0.000 38.111 38.000 0.186 0.000 1.214 328 I HN 0.000 nan 8.210 nan 0.000 0.494