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 2pha_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE REGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHKP IDYL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.630 174.600 0.050 0.000 1.055 5 S CA 0.000 58.230 58.200 0.049 0.000 1.107 5 S CB 0.000 63.218 63.200 0.031 0.000 0.593 6 R N 1.572 122.119 120.500 0.079 0.000 2.310 6 R HA 0.624 5.015 4.340 0.085 0.000 0.324 6 R C -0.550 175.752 176.300 0.005 0.000 0.955 6 R CA -0.443 55.703 56.100 0.076 0.000 0.830 6 R CB 1.248 31.657 30.300 0.181 0.000 1.154 6 R HN 0.852 nan 8.270 nan 0.000 0.458 7 T N 4.235 118.779 114.554 -0.017 0.000 2.897 7 T HA 0.509 4.909 4.350 0.085 0.000 0.294 7 T C 0.923 175.555 174.700 -0.113 0.000 1.004 7 T CA -0.240 61.824 62.100 -0.061 0.000 1.106 7 T CB 0.866 69.721 68.868 -0.022 0.000 0.949 7 T HN 0.330 nan 8.240 nan 0.000 0.520 8 I N 0.950 121.408 120.570 -0.186 0.000 2.648 8 I HA 0.655 4.876 4.170 0.085 0.000 0.304 8 I C 0.648 176.715 176.117 -0.083 0.000 1.009 8 I CA -1.077 60.079 61.300 -0.241 0.000 1.114 8 I CB 2.026 39.715 38.000 -0.518 0.000 1.293 8 I HN 0.739 nan 8.210 nan 0.000 0.449 9 G N 5.984 114.747 108.800 -0.062 0.000 3.164 9 G HA2 0.476 4.487 3.960 0.085 0.000 0.312 9 G HA3 0.476 4.487 3.960 0.085 0.000 0.312 9 G C -0.500 174.389 174.900 -0.019 0.000 1.530 9 G CA -0.320 44.787 45.100 0.013 0.000 1.079 9 G HN 0.296 nan 8.290 nan 0.000 0.527 10 I N 3.175 123.788 120.570 0.073 0.000 2.587 10 I HA 0.126 4.347 4.170 0.085 0.000 0.284 10 I C -0.100 176.061 176.117 0.075 0.000 1.134 10 I CA -0.229 61.103 61.300 0.053 0.000 1.410 10 I CB 0.879 38.907 38.000 0.047 0.000 1.392 10 I HN 0.215 nan 8.210 nan 0.000 0.545 11 I N 6.149 126.735 120.570 0.026 0.000 2.437 11 I HA 0.247 4.468 4.170 0.085 0.000 0.279 11 I C 0.776 176.918 176.117 0.042 0.000 1.028 11 I CA -0.270 61.043 61.300 0.022 0.000 1.142 11 I CB 1.226 39.216 38.000 -0.017 0.000 1.266 11 I HN 0.552 nan 8.210 nan 0.000 0.461 12 G N 5.270 114.090 108.800 0.033 0.000 2.360 12 G HA2 0.450 4.461 3.960 0.085 0.000 0.279 12 G HA3 0.450 4.461 3.960 0.085 0.000 0.279 12 G C 0.017 174.939 174.900 0.037 0.000 1.189 12 G CA -0.287 44.834 45.100 0.035 0.000 0.941 12 G HN 0.725 nan 8.290 nan 0.000 0.445 13 A N 5.718 128.622 122.820 0.140 0.000 2.644 13 A HA 0.639 5.010 4.320 0.085 0.000 0.343 13 A C -2.216 175.633 177.584 0.441 0.000 1.324 13 A CA -1.477 50.765 52.037 0.342 0.000 0.846 13 A CB 1.180 20.421 19.000 0.400 0.000 1.128 13 A HN 0.483 nan 8.150 nan 0.000 0.484 14 P HA 0.265 nan 4.420 nan 0.000 0.238 14 P C -1.089 176.540 177.300 0.549 0.000 1.794 14 P CA 0.219 63.525 63.100 0.344 0.000 1.088 14 P CB -0.359 31.449 31.700 0.180 0.000 1.923 15 F N 2.290 122.390 119.950 0.251 0.000 2.565 15 F HA 0.401 4.979 4.527 0.084 0.000 0.313 15 F C 0.877 176.701 175.800 0.041 0.000 1.091 15 F CA -0.428 57.627 58.000 0.091 0.000 0.915 15 F CB 2.326 41.209 39.000 -0.194 0.000 1.208 15 F HN 0.092 nan 8.300 nan 0.000 0.453 16 S N 1.941 117.221 115.700 -0.699 0.000 2.651 16 S HA 0.156 4.677 4.470 0.085 0.000 0.259 16 S C 0.903 175.133 174.600 -0.617 0.000 1.073 16 S CA -0.327 57.588 58.200 -0.475 0.000 1.090 16 S CB -0.175 62.872 63.200 -0.256 0.000 1.042 16 S HN 0.655 nan 8.310 nan 0.000 0.581 17 K N 1.657 121.386 120.400 -1.119 0.000 2.664 17 K HA 0.067 4.438 4.320 0.085 0.000 0.193 17 K C 1.403 177.869 176.600 -0.222 0.000 1.028 17 K CA 0.627 56.556 56.287 -0.597 0.000 1.005 17 K CB -0.449 31.766 32.500 -0.475 0.000 0.815 17 K HN 0.594 nan 8.250 nan 0.000 0.496 18 G N 0.807 109.507 108.800 -0.167 0.000 2.939 18 G HA2 -0.054 3.957 3.960 0.085 0.000 0.210 18 G HA3 -0.054 3.957 3.960 0.085 0.000 0.210 18 G C 0.130 174.916 174.900 -0.189 0.000 1.160 18 G CA 0.071 45.190 45.100 0.031 0.000 0.770 18 G HN 0.338 nan 8.290 nan 0.000 0.543 19 Q N -1.786 117.829 119.800 -0.308 0.000 2.737 19 Q HA 0.422 4.812 4.340 0.085 0.000 0.307 19 Q C -2.480 173.384 176.000 -0.226 0.000 0.905 19 Q CA -1.320 54.231 55.803 -0.419 0.000 0.753 19 Q CB 1.176 29.387 28.738 -0.879 0.000 1.463 19 Q HN -0.090 nan 8.270 nan 0.000 0.455 20 P HA -0.135 nan 4.420 nan 0.000 0.214 20 P C -0.575 176.672 177.300 -0.087 0.000 1.162 20 P CA 1.066 64.108 63.100 -0.096 0.000 0.879 20 P CB 0.133 31.799 31.700 -0.057 0.000 0.786 21 R N 0.302 120.755 120.500 -0.078 0.000 2.484 21 R HA 0.254 4.645 4.340 0.085 0.000 0.293 21 R C 1.705 177.964 176.300 -0.068 0.000 1.023 21 R CA 0.453 56.520 56.100 -0.054 0.000 1.037 21 R CB -0.230 30.053 30.300 -0.029 0.000 0.951 21 R HN 0.189 nan 8.270 nan 0.000 0.418 22 G N 1.963 110.731 108.800 -0.053 0.000 2.662 22 G HA2 -0.091 3.920 3.960 0.085 0.000 0.212 22 G HA3 -0.091 3.920 3.960 0.085 0.000 0.212 22 G C 1.277 176.158 174.900 -0.033 0.000 1.141 22 G CA 0.235 45.300 45.100 -0.059 0.000 0.797 22 G HN 0.723 nan 8.290 nan 0.000 0.531 23 G N 1.027 109.818 108.800 -0.015 0.000 2.653 23 G HA2 -0.045 3.966 3.960 0.085 0.000 0.212 23 G HA3 -0.045 3.966 3.960 0.085 0.000 0.212 23 G C 1.713 176.620 174.900 0.012 0.000 1.138 23 G CA 1.280 46.381 45.100 0.002 0.000 0.782 23 G HN 0.674 nan 8.290 nan 0.000 0.535 24 V N -2.119 117.798 119.914 0.006 0.000 2.970 24 V HA -0.007 4.163 4.120 0.085 0.000 0.260 24 V C 2.091 178.211 176.094 0.043 0.000 1.100 24 V CA 1.684 63.999 62.300 0.026 0.000 1.122 24 V CB -0.332 31.505 31.823 0.022 0.000 0.721 24 V HN 0.482 nan 8.190 nan 0.000 0.483 25 E N 1.211 121.430 120.200 0.031 0.000 2.110 25 E HA -0.198 4.203 4.350 0.085 0.000 0.193 25 E C 1.460 178.103 176.600 0.071 0.000 0.988 25 E CA 1.563 58.003 56.400 0.065 0.000 0.804 25 E CB -0.214 29.513 29.700 0.046 0.000 0.745 25 E HN 0.671 nan 8.360 nan 0.000 0.458 26 E N 0.524 120.753 120.200 0.047 0.000 2.321 26 E HA 0.049 4.450 4.350 0.085 0.000 0.189 26 E C 1.286 177.912 176.600 0.043 0.000 1.125 26 E CA 0.191 56.616 56.400 0.042 0.000 1.005 26 E CB 0.104 29.821 29.700 0.029 0.000 1.140 26 E HN 0.329 nan 8.360 nan 0.000 0.457 27 G N 1.711 110.545 108.800 0.055 0.000 2.404 27 G HA2 -0.122 3.888 3.960 0.085 0.000 0.213 27 G HA3 -0.122 3.888 3.960 0.085 0.000 0.213 27 G C -0.757 174.172 174.900 0.049 0.000 1.189 27 G CA 0.099 45.231 45.100 0.053 0.000 0.796 27 G HN 0.268 nan 8.290 nan 0.000 0.532 28 P HA -0.051 nan 4.420 nan 0.000 0.217 28 P C 1.923 179.243 177.300 0.033 0.000 1.148 28 P CA 1.517 64.645 63.100 0.048 0.000 0.828 28 P CB -0.098 31.636 31.700 0.056 0.000 0.783 29 T N -1.098 113.476 114.554 0.032 0.000 2.770 29 T HA -0.070 4.331 4.350 0.085 0.000 0.263 29 T C 1.795 176.507 174.700 0.020 0.000 1.039 29 T CA 1.155 63.269 62.100 0.023 0.000 1.142 29 T CB -0.877 68.004 68.868 0.022 0.000 0.868 29 T HN -0.104 nan 8.240 nan 0.000 0.435 30 V N 1.405 121.334 119.914 0.024 0.000 2.515 30 V HA -0.025 4.146 4.120 0.085 0.000 0.250 30 V C 2.375 178.482 176.094 0.021 0.000 1.058 30 V CA 1.221 63.535 62.300 0.022 0.000 1.064 30 V CB -0.587 31.252 31.823 0.026 0.000 0.675 30 V HN 0.415 nan 8.190 nan 0.000 0.461 31 L N -0.849 120.387 121.223 0.022 0.000 2.156 31 L HA -0.066 4.325 4.340 0.085 0.000 0.208 31 L C 2.747 179.626 176.870 0.015 0.000 1.095 31 L CA 1.310 56.161 54.840 0.018 0.000 0.770 31 L CB -0.416 41.655 42.059 0.020 0.000 0.914 31 L HN 0.197 nan 8.230 nan 0.000 0.439 32 R N 0.576 121.085 120.500 0.014 0.000 2.093 32 R HA -0.114 4.276 4.340 0.085 0.000 0.224 32 R C 2.191 178.495 176.300 0.007 0.000 1.101 32 R CA 1.087 57.192 56.100 0.009 0.000 0.979 32 R CB -0.066 30.239 30.300 0.008 0.000 0.877 32 R HN 0.379 nan 8.270 nan 0.000 0.441 33 K N 0.030 120.435 120.400 0.009 0.000 2.439 33 K HA 0.074 4.444 4.320 0.085 0.000 0.197 33 K C 1.611 178.216 176.600 0.008 0.000 1.041 33 K CA 1.186 57.478 56.287 0.008 0.000 0.970 33 K CB 0.181 32.687 32.500 0.009 0.000 0.773 33 K HN -0.001 nan 8.250 nan 0.000 0.479 34 A N 1.212 124.038 122.820 0.010 0.000 2.021 34 A HA 0.261 4.632 4.320 0.085 0.000 0.216 34 A C 1.701 179.290 177.584 0.008 0.000 1.163 34 A CA 0.816 52.860 52.037 0.011 0.000 0.676 34 A CB -0.260 18.749 19.000 0.014 0.000 0.818 34 A HN 0.600 nan 8.150 nan 0.000 0.453 35 G N -1.660 107.143 108.800 0.005 0.000 2.159 35 G HA2 -0.151 3.860 3.960 0.085 0.000 0.170 35 G HA3 -0.151 3.860 3.960 0.085 0.000 0.170 35 G C 0.687 175.587 174.900 0.000 0.000 1.007 35 G CA 0.438 45.539 45.100 0.002 0.000 0.672 35 G HN 0.748 nan 8.290 nan 0.000 0.507 36 L N 0.647 121.872 121.223 0.003 0.000 2.034 36 L HA -0.067 4.323 4.340 0.085 0.000 0.217 36 L C 2.719 179.585 176.870 -0.007 0.000 1.077 36 L CA 2.943 57.786 54.840 0.005 0.000 0.769 36 L CB -0.559 41.507 42.059 0.012 0.000 0.890 36 L HN 0.452 nan 8.230 nan 0.000 0.435 37 L N -1.097 120.118 121.223 -0.013 0.000 1.976 37 L HA -0.232 4.158 4.340 0.085 0.000 0.209 37 L C 2.558 179.411 176.870 -0.028 0.000 1.071 37 L CA 1.550 56.373 54.840 -0.028 0.000 0.746 37 L CB -0.673 41.371 42.059 -0.025 0.000 0.890 37 L HN 0.241 nan 8.230 nan 0.000 0.432 38 E N 0.379 120.568 120.200 -0.019 0.000 2.085 38 E HA -0.219 4.181 4.350 0.085 0.000 0.194 38 E C 2.110 178.701 176.600 -0.015 0.000 0.994 38 E CA 1.282 57.672 56.400 -0.017 0.000 0.801 38 E CB -0.190 29.504 29.700 -0.011 0.000 0.743 38 E HN 0.338 nan 8.360 nan 0.000 0.453 39 K N 0.123 120.517 120.400 -0.011 0.000 2.097 39 K HA -0.065 4.306 4.320 0.085 0.000 0.206 39 K C 2.149 178.741 176.600 -0.013 0.000 1.049 39 K CA 0.907 57.189 56.287 -0.008 0.000 0.933 39 K CB -0.210 32.289 32.500 -0.002 0.000 0.717 39 K HN 0.137 nan 8.250 nan 0.000 0.442 40 L N 1.024 122.234 121.223 -0.022 0.000 2.141 40 L HA -0.156 4.235 4.340 0.085 0.000 0.209 40 L C 2.143 178.983 176.870 -0.050 0.000 1.094 40 L CA 1.165 55.979 54.840 -0.043 0.000 0.763 40 L CB -0.196 41.804 42.059 -0.097 0.000 0.908 40 L HN 0.120 nan 8.230 nan 0.000 0.437 41 K N 0.036 120.411 120.400 -0.042 0.000 2.288 41 K HA -0.124 4.247 4.320 0.085 0.000 0.201 41 K C 1.686 178.274 176.600 -0.021 0.000 1.048 41 K CA 0.836 57.102 56.287 -0.035 0.000 0.956 41 K CB 0.037 32.518 32.500 -0.031 0.000 0.746 41 K HN 0.400 nan 8.250 nan 0.000 0.461 42 E N 0.872 121.063 120.200 -0.015 0.000 2.347 42 E HA -0.103 4.298 4.350 0.085 0.000 0.196 42 E C 0.558 177.156 176.600 -0.003 0.000 1.008 42 E CA 0.592 56.989 56.400 -0.005 0.000 0.852 42 E CB 0.190 29.889 29.700 -0.003 0.000 0.783 42 E HN 0.382 nan 8.360 nan 0.000 0.505 43 Q N 0.362 120.155 119.800 -0.011 0.000 2.239 43 Q HA 0.165 4.555 4.340 0.085 0.000 0.193 43 Q C 0.138 176.134 176.000 -0.006 0.000 1.004 43 Q CA -0.410 55.387 55.803 -0.011 0.000 1.040 43 Q CB 0.142 28.867 28.738 -0.021 0.000 1.149 43 Q HN 0.054 nan 8.270 nan 0.000 0.535 44 E N -0.675 119.526 120.200 0.002 0.000 2.330 44 E HA 0.191 4.592 4.350 0.085 0.000 0.210 44 E C -0.796 175.805 176.600 0.002 0.000 1.256 44 E CA -0.217 56.188 56.400 0.009 0.000 1.346 44 E CB -0.339 29.376 29.700 0.026 0.000 1.308 44 E HN 0.237 nan 8.360 nan 0.000 0.441 45 C N 1.494 120.779 119.300 -0.024 0.000 2.330 45 C HA 0.329 4.840 4.460 0.085 0.000 0.344 45 C C -0.033 174.915 174.990 -0.070 0.000 1.273 45 C CA -1.045 57.934 59.018 -0.064 0.000 1.879 45 C CB 0.290 27.957 27.740 -0.120 0.000 2.376 45 C HN 0.475 nan 8.230 nan 0.000 0.534 46 D N 2.619 122.974 120.400 -0.075 0.000 2.412 46 D HA 0.396 5.087 4.640 0.085 0.000 0.224 46 D C -0.826 175.423 176.300 -0.086 0.000 1.093 46 D CA 0.068 54.031 54.000 -0.061 0.000 0.850 46 D CB 1.176 41.953 40.800 -0.038 0.000 1.046 46 D HN 0.325 nan 8.370 nan 0.000 0.507 47 V N 4.792 124.658 119.914 -0.081 0.000 2.417 47 V HA 0.407 4.578 4.120 0.085 0.000 0.291 47 V C 0.043 176.109 176.094 -0.048 0.000 1.024 47 V CA -0.778 61.472 62.300 -0.083 0.000 0.861 47 V CB 1.775 33.539 31.823 -0.098 0.000 0.985 47 V HN 0.321 nan 8.190 nan 0.000 0.436 48 K N 2.621 123.015 120.400 -0.010 0.000 2.502 48 K HA 0.418 4.789 4.320 0.085 0.000 0.254 48 K C -1.050 175.573 176.600 0.039 0.000 0.947 48 K CA -0.622 55.651 56.287 -0.022 0.000 0.834 48 K CB 2.061 34.552 32.500 -0.015 0.000 1.112 48 K HN 0.732 nan 8.250 nan 0.000 0.427 49 D N 1.687 122.063 120.400 -0.040 0.000 2.347 49 D HA 0.106 4.797 4.640 0.085 0.000 0.235 49 D C -0.199 176.079 176.300 -0.037 0.000 1.149 49 D CA -0.232 53.782 54.000 0.022 0.000 0.850 49 D CB 0.414 41.206 40.800 -0.012 0.000 1.061 49 D HN 0.306 nan 8.370 nan 0.000 0.487 50 Y N 3.072 123.346 120.300 -0.042 0.000 2.496 50 Y HA 0.304 4.905 4.550 0.085 0.000 0.313 50 Y C 1.694 177.563 175.900 -0.052 0.000 1.184 50 Y CA 0.280 58.354 58.100 -0.043 0.000 1.275 50 Y CB -0.214 38.223 38.460 -0.039 0.000 1.103 50 Y HN 0.660 nan 8.280 nan 0.000 0.513 51 G N 0.358 109.188 108.800 0.050 0.000 2.692 51 G HA2 -0.268 3.742 3.960 0.085 0.000 0.248 51 G HA3 -0.268 3.742 3.960 0.085 0.000 0.248 51 G C -0.983 173.913 174.900 -0.005 0.000 1.340 51 G CA -0.468 44.634 45.100 0.004 0.000 0.896 51 G HN 0.224 nan 8.290 nan 0.000 0.570 52 D N 0.206 120.579 120.400 -0.045 0.000 2.198 52 D HA 0.509 5.200 4.640 0.085 0.000 0.245 52 D C 0.711 176.898 176.300 -0.187 0.000 1.079 52 D CA -0.339 53.609 54.000 -0.086 0.000 0.854 52 D CB 1.195 41.954 40.800 -0.067 0.000 1.148 52 D HN 0.502 nan 8.370 nan 0.000 0.456 53 L N 4.453 125.476 121.223 -0.334 0.000 2.456 53 L HA 0.192 4.583 4.340 0.085 0.000 0.277 53 L C -1.719 174.658 176.870 -0.821 0.000 1.124 53 L CA -1.332 53.147 54.840 -0.602 0.000 0.880 53 L CB 0.203 41.763 42.059 -0.832 0.000 1.192 53 L HN 0.123 nan 8.230 nan 0.000 0.463 54 P HA 0.047 nan 4.420 nan 0.000 0.260 54 P C -0.664 176.509 177.300 -0.211 0.000 1.651 54 P CA -0.307 62.632 63.100 -0.270 0.000 1.139 54 P CB -0.155 31.463 31.700 -0.136 0.000 1.756 55 F N 2.323 122.289 119.950 0.028 0.000 2.541 55 F HA 0.273 4.850 4.527 0.084 0.000 0.378 55 F C 1.647 177.473 175.800 0.044 0.000 1.068 55 F CA -0.421 57.593 58.000 0.023 0.000 1.199 55 F CB -0.232 38.819 39.000 0.085 0.000 1.091 55 F HN 0.316 nan 8.300 nan 0.000 0.555 56 A N 2.252 125.192 122.820 0.201 0.000 2.433 56 A HA 0.164 4.535 4.320 0.085 0.000 0.250 56 A C -0.092 177.572 177.584 0.134 0.000 1.113 56 A CA -0.154 51.955 52.037 0.119 0.000 0.794 56 A CB 0.019 19.060 19.000 0.067 0.000 1.067 56 A HN 0.663 nan 8.150 nan 0.000 0.510 57 D N -0.825 119.629 120.400 0.089 0.000 2.344 57 D HA 0.521 5.211 4.640 0.085 0.000 0.239 57 D C -1.387 174.951 176.300 0.063 0.000 1.064 57 D CA -0.241 53.807 54.000 0.082 0.000 0.829 57 D CB 0.661 41.498 40.800 0.061 0.000 1.129 57 D HN 0.149 nan 8.370 nan 0.000 0.506 58 I N 7.043 127.653 120.570 0.067 0.000 2.428 58 I HA 0.259 4.480 4.170 0.085 0.000 0.279 58 I C -1.367 174.780 176.117 0.050 0.000 1.040 58 I CA -1.780 59.551 61.300 0.052 0.000 1.171 58 I CB 1.777 39.808 38.000 0.051 0.000 1.312 58 I HN 0.272 nan 8.210 nan 0.000 0.470 59 P HA -0.071 nan 4.420 nan 0.000 0.217 59 P C 0.090 177.413 177.300 0.038 0.000 1.151 59 P CA 1.058 64.180 63.100 0.037 0.000 0.828 59 P CB 0.307 32.026 31.700 0.031 0.000 0.788 60 N N 1.639 120.363 118.700 0.040 0.000 3.188 60 N HA 0.062 4.852 4.740 0.085 0.000 0.279 60 N C -0.464 175.078 175.510 0.054 0.000 1.213 60 N CA 0.211 53.287 53.050 0.043 0.000 1.138 60 N CB -0.106 38.404 38.487 0.039 0.000 1.417 60 N HN 0.082 nan 8.380 nan 0.000 0.526 61 D N 0.257 120.693 120.400 0.060 0.000 2.739 61 D HA 0.135 4.826 4.640 0.085 0.000 0.335 61 D C -0.412 175.938 176.300 0.084 0.000 1.216 61 D CA -0.247 53.798 54.000 0.076 0.000 0.808 61 D CB 0.299 41.145 40.800 0.076 0.000 1.121 61 D HN -0.020 nan 8.370 nan 0.000 0.499 62 S N 1.253 117.003 115.700 0.082 0.000 2.584 62 S HA 0.343 4.864 4.470 0.085 0.000 0.270 62 S C -2.131 172.536 174.600 0.112 0.000 1.346 62 S CA -0.772 57.477 58.200 0.081 0.000 1.018 62 S CB 0.611 63.852 63.200 0.068 0.000 0.899 62 S HN 0.331 nan 8.310 nan 0.000 0.542 63 P HA 0.138 nan 4.420 nan 0.000 0.268 63 P C -0.929 176.474 177.300 0.172 0.000 1.208 63 P CA -0.128 63.049 63.100 0.129 0.000 0.777 63 P CB 0.257 32.003 31.700 0.077 0.000 0.875 64 F N 3.116 123.108 119.950 0.070 0.000 2.347 64 F HA 0.241 4.818 4.527 0.084 0.000 0.366 64 F C 1.043 176.871 175.800 0.047 0.000 1.107 64 F CA 0.008 58.048 58.000 0.066 0.000 1.058 64 F CB 0.163 39.219 39.000 0.092 0.000 1.236 64 F HN 0.529 nan 8.300 nan 0.000 0.456 65 Q N 2.821 122.351 119.800 -0.450 0.000 2.024 65 Q HA -0.308 4.083 4.340 0.085 0.000 0.378 65 Q C 0.972 176.905 176.000 -0.110 0.000 0.665 65 Q CA 2.157 57.758 55.803 -0.337 0.000 0.962 65 Q CB -1.284 27.195 28.738 -0.432 0.000 2.463 65 Q HN 0.767 nan 8.270 nan 0.000 0.806 66 I N -1.562 118.984 120.570 -0.041 0.000 4.082 66 I HA 0.258 4.479 4.170 0.085 0.000 0.337 66 I C 0.614 176.777 176.117 0.077 0.000 1.352 66 I CA 0.310 61.619 61.300 0.016 0.000 1.097 66 I CB -0.026 37.980 38.000 0.009 0.000 1.048 66 I HN 0.106 nan 8.210 nan 0.000 0.393 67 V N 3.402 123.402 119.914 0.144 0.000 2.479 67 V HA 0.117 4.287 4.120 0.085 0.000 0.281 67 V C 0.426 176.636 176.094 0.193 0.000 1.031 67 V CA 0.088 62.509 62.300 0.202 0.000 1.038 67 V CB 0.026 32.041 31.823 0.320 0.000 0.981 67 V HN 0.237 nan 8.190 nan 0.000 0.478 68 K N 4.043 124.534 120.400 0.151 0.000 2.143 68 K HA 0.358 4.728 4.320 0.085 0.000 0.272 68 K C 0.689 177.380 176.600 0.152 0.000 1.001 68 K CA -0.361 56.003 56.287 0.128 0.000 0.915 68 K CB 0.397 32.945 32.500 0.079 0.000 1.047 68 K HN 0.672 nan 8.250 nan 0.000 0.458 69 N N 2.121 120.903 118.700 0.135 0.000 2.702 69 N HA -0.170 4.621 4.740 0.085 0.000 0.255 69 N C -2.005 173.625 175.510 0.201 0.000 0.983 69 N CA 0.571 53.706 53.050 0.141 0.000 0.768 69 N CB -0.816 37.732 38.487 0.102 0.000 0.918 69 N HN 0.547 nan 8.380 nan 0.000 0.540 70 P HA -0.180 nan 4.420 nan 0.000 0.216 70 P C 1.277 178.651 177.300 0.124 0.000 1.153 70 P CA 1.321 64.654 63.100 0.388 0.000 0.848 70 P CB 0.136 32.090 31.700 0.424 0.000 0.787 71 R N -0.032 120.509 120.500 0.068 0.000 2.092 71 R HA -0.015 4.376 4.340 0.085 0.000 0.231 71 R C 2.683 178.937 176.300 -0.078 0.000 1.119 71 R CA 1.550 57.628 56.100 -0.037 0.000 0.970 71 R CB -0.834 29.479 30.300 0.021 0.000 0.864 71 R HN 0.218 nan 8.270 nan 0.000 0.440 72 S N 0.496 116.210 115.700 0.024 0.000 2.355 72 S HA -0.080 4.441 4.470 0.085 0.000 0.222 72 S C 2.175 176.756 174.600 -0.031 0.000 1.031 72 S CA 1.164 59.412 58.200 0.080 0.000 0.993 72 S CB -0.155 63.189 63.200 0.240 0.000 0.859 72 S HN 0.048 nan 8.310 nan 0.000 0.453 73 V N 1.812 121.782 119.914 0.093 0.000 2.343 73 V HA -0.118 4.053 4.120 0.085 0.000 0.247 73 V C 2.628 178.471 176.094 -0.418 0.000 1.051 73 V CA 1.962 64.240 62.300 -0.037 0.000 1.036 73 V CB -1.459 30.538 31.823 0.290 0.000 0.654 73 V HN 0.595 nan 8.190 nan 0.000 0.451 74 G N -0.520 107.839 108.800 -0.734 0.000 2.422 74 G HA2 -0.273 3.738 3.960 0.085 0.000 0.218 74 G HA3 -0.273 3.738 3.960 0.085 0.000 0.218 74 G C 1.614 176.261 174.900 -0.423 0.000 1.140 74 G CA 0.993 45.469 45.100 -1.039 0.000 0.775 74 G HN 0.444 nan 8.290 nan 0.000 0.545 75 K N 0.898 121.055 120.400 -0.404 0.000 2.116 75 K HA 0.298 4.669 4.320 0.085 0.000 0.203 75 K C 2.613 178.958 176.600 -0.426 0.000 1.052 75 K CA 1.160 57.235 56.287 -0.352 0.000 0.952 75 K CB -0.436 31.936 32.500 -0.214 0.000 0.729 75 K HN 0.134 nan 8.250 nan 0.000 0.446 76 A N -0.436 121.989 122.820 -0.658 0.000 1.930 76 A HA -0.063 4.308 4.320 0.085 0.000 0.217 76 A C 2.243 179.415 177.584 -0.685 0.000 1.175 76 A CA 1.891 53.301 52.037 -1.045 0.000 0.627 76 A CB -0.647 16.946 19.000 -2.345 0.000 0.815 76 A HN 0.290 nan 8.150 nan 0.000 0.443 77 S N -1.043 114.349 115.700 -0.515 0.000 2.387 77 S HA -0.109 4.412 4.470 0.085 0.000 0.226 77 S C 1.954 176.318 174.600 -0.394 0.000 1.026 77 S CA 1.191 59.258 58.200 -0.222 0.000 0.972 77 S CB -0.147 63.110 63.200 0.096 0.000 0.814 77 S HN 0.753 nan 8.310 nan 0.000 0.477 78 E N 0.809 120.526 120.200 -0.805 0.000 2.150 78 E HA -0.161 4.240 4.350 0.085 0.000 0.193 78 E C 1.962 178.179 176.600 -0.638 0.000 0.985 78 E CA 0.868 56.441 56.400 -1.378 0.000 0.814 78 E CB -0.004 28.773 29.700 -1.538 0.000 0.752 78 E HN 0.552 nan 8.360 nan 0.000 0.466 79 Q N 0.118 119.701 119.800 -0.361 0.000 2.049 79 Q HA -0.133 4.258 4.340 0.085 0.000 0.198 79 Q C 2.369 178.341 176.000 -0.046 0.000 0.971 79 Q CA 1.135 56.861 55.803 -0.129 0.000 0.833 79 Q CB -0.145 28.634 28.738 0.068 0.000 0.896 79 Q HN 0.268 nan 8.270 nan 0.000 0.434 80 L N 1.009 122.245 121.223 0.021 0.000 2.042 80 L HA -0.124 4.267 4.340 0.085 0.000 0.210 80 L C 2.179 179.051 176.870 0.003 0.000 1.076 80 L CA 2.183 57.065 54.840 0.069 0.000 0.749 80 L CB -0.918 41.207 42.059 0.109 0.000 0.893 80 L HN 0.129 nan 8.230 nan 0.000 0.432 81 A N -0.306 122.484 122.820 -0.050 0.000 1.948 81 A HA -0.138 4.233 4.320 0.085 0.000 0.220 81 A C 2.341 179.914 177.584 -0.019 0.000 1.177 81 A CA 1.784 53.815 52.037 -0.009 0.000 0.636 81 A CB -1.651 17.329 19.000 -0.034 0.000 0.815 81 A HN 0.578 nan 8.150 nan 0.000 0.449 82 G N -0.762 107.995 108.800 -0.071 0.000 2.403 82 G HA2 -0.127 3.884 3.960 0.085 0.000 0.216 82 G HA3 -0.127 3.884 3.960 0.085 0.000 0.216 82 G C 1.588 176.467 174.900 -0.035 0.000 1.154 82 G CA 1.197 46.268 45.100 -0.049 0.000 0.784 82 G HN 0.478 nan 8.290 nan 0.000 0.538 83 K N 0.370 120.744 120.400 -0.044 0.000 2.057 83 K HA 0.083 4.453 4.320 0.085 0.000 0.206 83 K C 2.540 179.063 176.600 -0.129 0.000 1.050 83 K CA 0.464 56.709 56.287 -0.070 0.000 0.935 83 K CB -0.882 31.585 32.500 -0.056 0.000 0.715 83 K HN 0.183 nan 8.250 nan 0.000 0.439 84 V N 1.076 120.945 119.914 -0.075 0.000 2.343 84 V HA -0.270 3.901 4.120 0.085 0.000 0.247 84 V C 2.199 178.262 176.094 -0.052 0.000 1.051 84 V CA 2.086 64.344 62.300 -0.071 0.000 1.036 84 V CB -0.783 31.055 31.823 0.025 0.000 0.654 84 V HN 0.360 nan 8.190 nan 0.000 0.451 85 A N -0.672 122.149 122.820 0.001 0.000 1.933 85 A HA -0.264 4.107 4.320 0.085 0.000 0.218 85 A C 2.273 179.858 177.584 0.002 0.000 1.175 85 A CA 1.949 54.007 52.037 0.034 0.000 0.628 85 A CB -0.478 18.549 19.000 0.044 0.000 0.814 85 A HN 0.643 nan 8.150 nan 0.000 0.444 86 E N 0.149 120.329 120.200 -0.033 0.000 2.031 86 E HA -0.175 4.226 4.350 0.085 0.000 0.193 86 E C 2.076 178.638 176.600 -0.063 0.000 0.994 86 E CA 2.166 58.551 56.400 -0.025 0.000 0.800 86 E CB -0.274 29.421 29.700 -0.009 0.000 0.752 86 E HN 0.541 nan 8.360 nan 0.000 0.447 87 V N -0.145 119.624 119.914 -0.242 0.000 2.407 87 V HA -0.192 3.979 4.120 0.085 0.000 0.248 87 V C 2.039 178.070 176.094 -0.104 0.000 1.055 87 V CA 1.666 63.774 62.300 -0.320 0.000 1.049 87 V CB -0.516 30.946 31.823 -0.602 0.000 0.662 87 V HN 0.082 nan 8.190 nan 0.000 0.455 88 K N 1.053 121.416 120.400 -0.061 0.000 2.097 88 K HA -0.050 4.321 4.320 0.085 0.000 0.205 88 K C 2.152 178.818 176.600 0.112 0.000 1.050 88 K CA 1.692 58.009 56.287 0.050 0.000 0.938 88 K CB -0.491 32.098 32.500 0.148 0.000 0.718 88 K HN 0.578 nan 8.250 nan 0.000 0.442 89 K N 0.604 121.045 120.400 0.068 0.000 2.362 89 K HA -0.006 4.365 4.320 0.085 0.000 0.200 89 K C 1.334 177.970 176.600 0.059 0.000 1.046 89 K CA 0.466 56.787 56.287 0.058 0.000 0.952 89 K CB -0.035 32.488 32.500 0.037 0.000 0.753 89 K HN 0.226 nan 8.250 nan 0.000 0.466 90 N N 0.508 119.245 118.700 0.061 0.000 2.398 90 N HA -0.028 4.763 4.740 0.085 0.000 0.188 90 N C 0.366 175.915 175.510 0.066 0.000 1.122 90 N CA 0.322 53.419 53.050 0.079 0.000 0.866 90 N CB 0.551 39.121 38.487 0.139 0.000 0.970 90 N HN 0.256 nan 8.380 nan 0.000 0.462 91 G N 1.725 110.564 108.800 0.065 0.000 2.273 91 G HA2 -0.295 3.716 3.960 0.085 0.000 0.280 91 G HA3 -0.295 3.716 3.960 0.085 0.000 0.280 91 G C -0.140 174.782 174.900 0.036 0.000 1.047 91 G CA 0.194 45.331 45.100 0.061 0.000 0.869 91 G HN 0.334 nan 8.290 nan 0.000 0.502 92 R N -1.067 119.442 120.500 0.015 0.000 2.686 92 R HA 0.546 4.937 4.340 0.085 0.000 0.286 92 R C 0.309 176.576 176.300 -0.055 0.000 0.969 92 R CA -1.175 54.918 56.100 -0.011 0.000 0.898 92 R CB 1.600 31.907 30.300 0.011 0.000 1.183 92 R HN 0.200 nan 8.270 nan 0.000 0.456 93 I N 2.742 123.285 120.570 -0.044 0.000 2.494 93 I HA -0.031 4.189 4.170 0.085 0.000 0.289 93 I C 0.556 176.639 176.117 -0.057 0.000 1.106 93 I CA 0.252 61.533 61.300 -0.031 0.000 1.369 93 I CB 0.610 38.678 38.000 0.113 0.000 1.410 93 I HN 0.611 nan 8.210 nan 0.000 0.523 94 S N 7.720 123.345 115.700 -0.123 0.000 2.510 94 S HA 0.291 4.811 4.470 0.085 0.000 0.279 94 S C -0.378 174.202 174.600 -0.034 0.000 1.284 94 S CA -0.741 57.386 58.200 -0.122 0.000 1.059 94 S CB 1.080 64.180 63.200 -0.166 0.000 0.901 94 S HN 0.586 nan 8.310 nan 0.000 0.491 95 L N 4.603 125.824 121.223 -0.003 0.000 2.313 95 L HA 0.437 4.828 4.340 0.085 0.000 0.273 95 L C -1.125 175.766 176.870 0.036 0.000 1.028 95 L CA -0.777 54.100 54.840 0.062 0.000 0.871 95 L CB 0.870 42.990 42.059 0.103 0.000 1.242 95 L HN 0.598 nan 8.230 nan 0.000 0.434 96 V N 6.468 126.404 119.914 0.037 0.000 2.339 96 V HA 0.167 4.337 4.120 0.085 0.000 0.261 96 V C 0.520 176.653 176.094 0.065 0.000 1.058 96 V CA -0.239 62.096 62.300 0.059 0.000 0.897 96 V CB 0.968 32.845 31.823 0.089 0.000 1.052 96 V HN 0.579 nan 8.190 nan 0.000 0.480 97 L N 5.854 127.116 121.223 0.066 0.000 2.385 97 L HA 0.471 4.861 4.340 0.085 0.000 0.285 97 L C 1.074 178.000 176.870 0.093 0.000 1.125 97 L CA 0.208 55.085 54.840 0.062 0.000 0.890 97 L CB 0.222 42.312 42.059 0.052 0.000 1.251 97 L HN 0.724 nan 8.230 nan 0.000 0.445 98 G N 1.501 110.360 108.800 0.098 0.000 2.828 98 G HA2 0.657 4.668 3.960 0.085 0.000 0.244 98 G HA3 0.657 4.668 3.960 0.085 0.000 0.244 98 G C 0.256 175.237 174.900 0.136 0.000 1.365 98 G CA 0.167 45.354 45.100 0.145 0.000 1.041 98 G HN 0.561 nan 8.290 nan 0.000 0.560 99 G N -0.825 108.080 108.800 0.174 0.000 3.157 99 G HA2 0.409 4.420 3.960 0.085 0.000 0.206 99 G HA3 0.409 4.420 3.960 0.085 0.000 0.206 99 G C -0.136 174.849 174.900 0.142 0.000 1.903 99 G CA 0.553 45.739 45.100 0.142 0.000 0.771 99 G HN 0.842 nan 8.290 nan 0.000 0.750 100 D N -2.227 118.273 120.400 0.167 0.000 2.358 100 D HA 0.147 4.838 4.640 0.085 0.000 0.244 100 D C 0.679 177.166 176.300 0.311 0.000 1.163 100 D CA -0.368 53.765 54.000 0.221 0.000 0.945 100 D CB 0.845 41.746 40.800 0.170 0.000 1.152 100 D HN 0.451 nan 8.370 nan 0.000 0.451 101 H N -1.006 118.218 119.070 0.256 0.000 2.563 101 H HA -0.039 4.567 4.556 0.084 0.000 0.272 101 H C 1.524 177.017 175.328 0.275 0.000 1.005 101 H CA 0.339 56.523 56.048 0.227 0.000 1.171 101 H CB 0.395 30.282 29.762 0.208 0.000 1.351 101 H HN 0.514 nan 8.280 nan 0.000 0.602 102 S N -0.065 115.874 115.700 0.398 0.000 2.423 102 S HA -0.107 4.413 4.470 0.085 0.000 0.231 102 S C 1.886 176.626 174.600 0.233 0.000 1.014 102 S CA 0.437 58.816 58.200 0.299 0.000 0.965 102 S CB -0.377 63.006 63.200 0.305 0.000 0.785 102 S HN 0.416 nan 8.310 nan 0.000 0.495 103 L N 1.062 122.425 121.223 0.233 0.000 2.450 103 L HA 0.022 4.413 4.340 0.085 0.000 0.224 103 L C 2.932 179.928 176.870 0.210 0.000 1.149 103 L CA 0.712 55.641 54.840 0.149 0.000 0.816 103 L CB -0.709 41.442 42.059 0.152 0.000 0.932 103 L HN 0.480 nan 8.230 nan 0.000 0.449 104 A N 0.595 123.582 122.820 0.280 0.000 1.930 104 A HA -0.161 4.210 4.320 0.085 0.000 0.217 104 A C 2.197 179.935 177.584 0.257 0.000 1.175 104 A CA 1.237 53.450 52.037 0.293 0.000 0.627 104 A CB -0.489 18.688 19.000 0.294 0.000 0.815 104 A HN 0.365 nan 8.150 nan 0.000 0.443 105 I N -0.261 120.452 120.570 0.238 0.000 2.194 105 I HA -0.277 3.943 4.170 0.085 0.000 0.246 105 I C 2.580 178.869 176.117 0.287 0.000 1.093 105 I CA 1.452 62.882 61.300 0.217 0.000 1.355 105 I CB -0.645 37.455 38.000 0.166 0.000 1.046 105 I HN 0.411 nan 8.210 nan 0.000 0.413 106 G N -0.899 108.082 108.800 0.301 0.000 2.453 106 G HA2 -0.168 3.843 3.960 0.085 0.000 0.215 106 G HA3 -0.168 3.843 3.960 0.085 0.000 0.215 106 G C 1.724 176.755 174.900 0.219 0.000 1.147 106 G CA 0.744 46.028 45.100 0.306 0.000 0.802 106 G HN 0.342 nan 8.290 nan 0.000 0.535 107 S N 0.145 115.972 115.700 0.213 0.000 2.345 107 S HA -0.000 4.520 4.470 0.085 0.000 0.220 107 S C 2.368 177.107 174.600 0.231 0.000 1.031 107 S CA 0.770 59.117 58.200 0.246 0.000 0.996 107 S CB -0.249 63.145 63.200 0.323 0.000 0.882 107 S HN 0.326 nan 8.310 nan 0.000 0.445 108 I N 0.995 121.610 120.570 0.075 0.000 2.315 108 I HA -0.122 4.099 4.170 0.085 0.000 0.248 108 I C 2.516 178.673 176.117 0.067 0.000 1.117 108 I CA 0.926 62.154 61.300 -0.121 0.000 1.404 108 I CB -0.512 37.378 38.000 -0.184 0.000 1.071 108 I HN 0.289 nan 8.210 nan 0.000 0.419 109 S N 0.989 116.775 115.700 0.145 0.000 2.348 109 S HA -0.139 4.382 4.470 0.085 0.000 0.221 109 S C 2.160 176.883 174.600 0.204 0.000 1.033 109 S CA 1.529 59.842 58.200 0.189 0.000 1.010 109 S CB -0.851 62.538 63.200 0.314 0.000 0.891 109 S HN 0.622 nan 8.310 nan 0.000 0.442 110 G N 0.409 109.335 108.800 0.211 0.000 2.440 110 G HA2 -0.282 3.729 3.960 0.085 0.000 0.218 110 G HA3 -0.282 3.729 3.960 0.085 0.000 0.218 110 G C 1.165 176.199 174.900 0.224 0.000 1.154 110 G CA 1.231 46.436 45.100 0.174 0.000 0.767 110 G HN 0.680 nan 8.290 nan 0.000 0.552 111 H N 0.412 119.564 119.070 0.137 0.000 2.357 111 H HA 0.095 4.702 4.556 0.084 0.000 0.301 111 H C 2.813 178.254 175.328 0.187 0.000 1.082 111 H CA 0.862 57.015 56.048 0.176 0.000 1.342 111 H CB 0.102 29.988 29.762 0.206 0.000 1.389 111 H HN 0.351 nan 8.280 nan 0.000 0.511 112 A N 1.084 124.023 122.820 0.198 0.000 2.015 112 A HA -0.143 4.228 4.320 0.085 0.000 0.219 112 A C 2.337 179.985 177.584 0.108 0.000 1.163 112 A CA 1.098 53.190 52.037 0.092 0.000 0.646 112 A CB -0.373 18.650 19.000 0.038 0.000 0.806 112 A HN 0.459 nan 8.150 nan 0.000 0.448 113 R N -0.704 119.872 120.500 0.127 0.000 2.127 113 R HA -0.092 4.299 4.340 0.085 0.000 0.238 113 R C 1.637 177.966 176.300 0.048 0.000 1.134 113 R CA 1.615 57.767 56.100 0.087 0.000 0.975 113 R CB -0.331 30.026 30.300 0.095 0.000 0.865 113 R HN 0.446 nan 8.270 nan 0.000 0.447 114 V N -1.056 118.903 119.914 0.075 0.000 3.125 114 V HA -0.007 4.164 4.120 0.085 0.000 0.249 114 V C -0.076 175.788 176.094 -0.383 0.000 1.113 114 V CA 0.797 63.040 62.300 -0.095 0.000 1.106 114 V CB -0.130 31.695 31.823 0.003 0.000 0.768 114 V HN 0.286 nan 8.190 nan 0.000 0.468 115 H N 0.289 119.425 119.070 0.110 0.000 2.429 115 H HA 0.268 4.875 4.556 0.085 0.000 0.231 115 H C -1.972 173.351 175.328 -0.008 0.000 1.416 115 H CA -1.538 54.547 56.048 0.061 0.000 1.443 115 H CB 0.735 30.558 29.762 0.102 0.000 1.591 115 H HN 0.082 nan 8.280 nan 0.000 0.507 116 P HA -0.178 nan 4.420 nan 0.000 0.222 116 P C 0.485 177.793 177.300 0.014 0.000 1.142 116 P CA 1.200 64.315 63.100 0.025 0.000 0.788 116 P CB 0.458 32.166 31.700 0.013 0.000 0.767 117 D N -0.292 120.126 120.400 0.030 0.000 2.370 117 D HA 0.043 4.734 4.640 0.085 0.000 0.230 117 D C 0.870 177.173 176.300 0.006 0.000 1.143 117 D CA -0.501 53.510 54.000 0.018 0.000 0.834 117 D CB -0.908 39.909 40.800 0.028 0.000 0.944 117 D HN 0.164 nan 8.370 nan 0.000 0.504 118 L N -0.736 120.470 121.223 -0.027 0.000 2.467 118 L HA 0.622 5.013 4.340 0.085 0.000 0.270 118 L C 0.279 177.130 176.870 -0.032 0.000 1.205 118 L CA -0.140 54.653 54.840 -0.078 0.000 0.828 118 L CB 0.899 42.794 42.059 -0.274 0.000 1.101 118 L HN -0.053 nan 8.230 nan 0.000 0.479 119 G N 2.079 110.881 108.800 0.004 0.000 2.452 119 G HA2 0.638 4.649 3.960 0.085 0.000 0.324 119 G HA3 0.638 4.649 3.960 0.085 0.000 0.324 119 G C -1.359 173.597 174.900 0.092 0.000 1.214 119 G CA -0.666 44.463 45.100 0.048 0.000 0.947 119 G HN 0.675 nan 8.290 nan 0.000 0.478 120 V N 2.260 122.238 119.914 0.107 0.000 2.448 120 V HA 0.422 4.592 4.120 0.085 0.000 0.295 120 V C -0.699 175.495 176.094 0.167 0.000 1.025 120 V CA -0.702 61.702 62.300 0.174 0.000 0.859 120 V CB 1.440 33.369 31.823 0.176 0.000 0.988 120 V HN 0.580 nan 8.190 nan 0.000 0.431 121 I N 4.613 125.299 120.570 0.194 0.000 2.328 121 I HA 0.297 4.518 4.170 0.085 0.000 0.287 121 I C -0.478 175.776 176.117 0.229 0.000 1.012 121 I CA -0.247 61.154 61.300 0.170 0.000 1.195 121 I CB 1.209 39.281 38.000 0.120 0.000 1.350 121 I HN 0.681 nan 8.210 nan 0.000 0.464 122 W N 8.145 129.466 121.300 0.036 0.000 2.298 122 W HA 0.487 5.196 4.660 0.082 0.000 0.327 122 W C -1.216 175.379 176.519 0.126 0.000 0.988 122 W CA -0.699 56.710 57.345 0.106 0.000 1.448 122 W CB 1.359 30.848 29.460 0.049 0.000 1.243 122 W HN 0.092 nan 8.180 nan 0.000 0.388 123 V N 7.115 127.010 119.914 -0.030 0.000 2.408 123 V HA 0.259 4.429 4.120 0.085 0.000 0.267 123 V C 0.078 176.064 176.094 -0.180 0.000 1.047 123 V CA 0.452 62.620 62.300 -0.219 0.000 0.937 123 V CB 1.004 32.336 31.823 -0.819 0.000 0.999 123 V HN 0.453 nan 8.190 nan 0.000 0.472 124 D N 2.944 123.370 120.400 0.042 0.000 2.742 124 D HA 0.407 5.098 4.640 0.085 0.000 0.262 124 D C 0.319 176.660 176.300 0.068 0.000 1.240 124 D CA 0.068 54.144 54.000 0.127 0.000 0.752 124 D CB 2.261 43.322 40.800 0.437 0.000 1.290 124 D HN 0.394 nan 8.370 nan 0.000 0.420 125 A N 0.600 123.414 122.820 -0.010 0.000 2.081 125 A HA 0.163 4.534 4.320 0.085 0.000 0.214 125 A C 0.215 177.518 177.584 -0.470 0.000 1.158 125 A CA 1.041 52.914 52.037 -0.273 0.000 0.724 125 A CB -0.253 18.495 19.000 -0.421 0.000 0.826 125 A HN 0.513 nan 8.150 nan 0.000 0.463 126 H N -2.310 116.774 119.070 0.023 0.000 2.670 126 H HA 0.452 5.060 4.556 0.088 0.000 0.361 126 H C 1.088 176.353 175.328 -0.106 0.000 1.169 126 H CA 0.072 56.093 56.048 -0.044 0.000 1.198 126 H CB 1.172 30.924 29.762 -0.016 0.000 1.700 126 H HN 0.084 nan 8.280 nan 0.000 0.542 127 T N -2.836 111.596 114.554 -0.205 0.000 3.067 127 T HA -0.006 4.395 4.350 0.085 0.000 0.257 127 T C 0.076 174.582 174.700 -0.323 0.000 1.105 127 T CA 0.265 61.987 62.100 -0.629 0.000 1.104 127 T CB -0.242 68.107 68.868 -0.865 0.000 0.925 127 T HN 0.648 nan 8.240 nan 0.000 0.498 128 D N 0.382 120.724 120.400 -0.097 0.000 2.701 128 D HA -0.153 4.538 4.640 0.085 0.000 0.235 128 D C 0.084 176.308 176.300 -0.126 0.000 1.155 128 D CA 0.377 54.345 54.000 -0.054 0.000 0.649 128 D CB -1.602 39.249 40.800 0.085 0.000 1.050 128 D HN 0.592 nan 8.370 nan 0.000 0.425 129 I N -0.803 119.692 120.570 -0.126 0.000 3.856 129 I HA 0.022 4.242 4.170 0.085 0.000 0.330 129 I C 0.242 176.318 176.117 -0.069 0.000 1.546 129 I CA -0.293 60.944 61.300 -0.107 0.000 1.132 129 I CB 0.102 38.042 38.000 -0.100 0.000 1.157 129 I HN -0.111 nan 8.210 nan 0.000 0.440 130 N N 1.769 120.444 118.700 -0.041 0.000 2.508 130 N HA 0.124 4.915 4.740 0.085 0.000 0.264 130 N C 0.213 175.698 175.510 -0.042 0.000 1.216 130 N CA 0.423 53.457 53.050 -0.027 0.000 0.943 130 N CB 1.167 39.654 38.487 0.000 0.000 1.113 130 N HN 0.269 nan 8.380 nan 0.000 0.447 131 T N -1.561 112.952 114.554 -0.068 0.000 2.923 131 T HA 0.396 4.796 4.350 0.085 0.000 0.281 131 T C -1.974 172.679 174.700 -0.079 0.000 0.995 131 T CA -1.743 60.274 62.100 -0.139 0.000 0.985 131 T CB 1.775 70.548 68.868 -0.159 0.000 1.114 131 T HN 0.106 nan 8.240 nan 0.000 0.548 132 P HA 0.133 nan 4.420 nan 0.000 0.225 132 P C 1.080 178.393 177.300 0.022 0.000 1.148 132 P CA 0.750 63.860 63.100 0.017 0.000 0.779 132 P CB -0.030 31.706 31.700 0.060 0.000 0.780 133 L N -2.136 119.074 121.223 -0.021 0.000 2.513 133 L HA 0.082 4.472 4.340 0.085 0.000 0.222 133 L C 1.916 178.769 176.870 -0.028 0.000 1.096 133 L CA 1.226 56.052 54.840 -0.022 0.000 0.857 133 L CB -0.669 41.370 42.059 -0.034 0.000 1.026 133 L HN 0.081 nan 8.230 nan 0.000 0.469 134 T N -5.578 108.958 114.554 -0.029 0.000 3.014 134 T HA 0.001 4.402 4.350 0.085 0.000 0.250 134 T C 1.052 175.746 174.700 -0.011 0.000 1.060 134 T CA -0.012 62.073 62.100 -0.026 0.000 1.040 134 T CB -0.067 68.784 68.868 -0.027 0.000 0.971 134 T HN 0.021 nan 8.240 nan 0.000 0.497 135 T N 2.550 117.105 114.554 0.002 0.000 2.940 135 T HA 0.263 4.664 4.350 0.085 0.000 0.309 135 T C 1.519 176.230 174.700 0.018 0.000 1.056 135 T CA 0.772 62.884 62.100 0.020 0.000 1.137 135 T CB 0.969 69.865 68.868 0.047 0.000 0.976 135 T HN 0.537 nan 8.240 nan 0.000 0.547 136 T N 0.283 114.850 114.554 0.021 0.000 3.034 136 T HA 0.053 4.454 4.350 0.085 0.000 0.248 136 T C 2.209 176.925 174.700 0.026 0.000 1.040 136 T CA 0.677 62.787 62.100 0.017 0.000 1.107 136 T CB -0.328 68.547 68.868 0.011 0.000 0.932 136 T HN 0.593 nan 8.240 nan 0.000 0.474 137 S N 1.246 116.970 115.700 0.040 0.000 2.356 137 S HA 0.432 4.953 4.470 0.085 0.000 0.219 137 S C 2.206 176.839 174.600 0.055 0.000 1.036 137 S CA 1.061 59.289 58.200 0.048 0.000 0.965 137 S CB -0.903 62.337 63.200 0.066 0.000 0.864 137 S HN 1.362 nan 8.310 nan 0.000 0.471 138 G N 1.356 110.200 108.800 0.074 0.000 2.238 138 G HA2 -0.188 3.822 3.960 0.085 0.000 0.217 138 G HA3 -0.188 3.822 3.960 0.085 0.000 0.217 138 G C -0.366 174.599 174.900 0.108 0.000 0.996 138 G CA -0.149 45.003 45.100 0.088 0.000 0.632 138 G HN 0.540 nan 8.290 nan 0.000 0.503 139 N N 1.128 119.893 118.700 0.108 0.000 2.438 139 N HA 0.298 5.089 4.740 0.085 0.000 0.267 139 N C 1.326 176.964 175.510 0.214 0.000 1.222 139 N CA 0.026 53.146 53.050 0.116 0.000 0.930 139 N CB 1.085 39.617 38.487 0.075 0.000 1.083 139 N HN 0.287 nan 8.380 nan 0.000 0.476 140 L N 1.620 122.959 121.223 0.194 0.000 2.622 140 L HA -0.083 4.308 4.340 0.085 0.000 0.233 140 L C 1.763 178.806 176.870 0.289 0.000 1.156 140 L CA 0.575 55.544 54.840 0.216 0.000 0.866 140 L CB -0.537 41.636 42.059 0.190 0.000 0.980 140 L HN 0.717 nan 8.230 nan 0.000 0.448 141 H N -3.435 115.719 119.070 0.139 0.000 2.551 141 H HA 0.151 4.758 4.556 0.085 0.000 0.266 141 H C 1.661 177.087 175.328 0.163 0.000 0.977 141 H CA 0.400 56.554 56.048 0.177 0.000 1.163 141 H CB 0.187 30.052 29.762 0.172 0.000 1.381 141 H HN 0.139 nan 8.280 nan 0.000 0.581 142 G N 0.155 109.053 108.800 0.163 0.000 3.453 142 G HA2 0.076 4.087 3.960 0.085 0.000 0.263 142 G HA3 0.076 4.087 3.960 0.085 0.000 0.263 142 G C 0.725 175.663 174.900 0.064 0.000 1.060 142 G CA -0.264 44.830 45.100 -0.010 0.000 0.793 142 G HN 0.438 nan 8.290 nan 0.000 0.532 143 Q N -0.252 119.628 119.800 0.133 0.000 2.179 143 Q HA 0.087 4.478 4.340 0.085 0.000 0.244 143 Q C -0.931 175.202 176.000 0.223 0.000 0.808 143 Q CA -0.546 55.353 55.803 0.161 0.000 0.955 143 Q CB 0.857 29.746 28.738 0.251 0.000 1.141 143 Q HN 0.258 nan 8.270 nan 0.000 0.485 144 P HA -0.230 nan 4.420 nan 0.000 0.217 144 P C 1.413 178.784 177.300 0.118 0.000 1.162 144 P CA 1.447 64.661 63.100 0.191 0.000 0.901 144 P CB 0.004 31.849 31.700 0.242 0.000 0.793 145 V N 1.051 120.898 119.914 -0.111 0.000 2.469 145 V HA -0.219 3.952 4.120 0.085 0.000 0.251 145 V C 3.005 179.039 176.094 -0.100 0.000 1.064 145 V CA 2.401 64.561 62.300 -0.233 0.000 1.066 145 V CB -1.838 29.699 31.823 -0.477 0.000 0.667 145 V HN 0.348 nan 8.190 nan 0.000 0.461 146 S N -0.418 115.248 115.700 -0.056 0.000 2.428 146 S HA -0.089 4.432 4.470 0.085 0.000 0.230 146 S C 1.785 176.284 174.600 -0.168 0.000 1.014 146 S CA 1.074 59.200 58.200 -0.123 0.000 0.957 146 S CB -0.605 62.490 63.200 -0.174 0.000 0.784 146 S HN 0.483 nan 8.310 nan 0.000 0.499 147 F N 1.382 121.256 119.950 -0.127 0.000 2.367 147 F HA 0.370 4.948 4.527 0.084 0.000 0.298 147 F C 1.950 177.678 175.800 -0.121 0.000 1.094 147 F CA 0.505 58.418 58.000 -0.145 0.000 1.409 147 F CB -0.167 38.742 39.000 -0.152 0.000 1.064 147 F HN 0.178 nan 8.300 nan 0.000 0.528 148 L N -0.789 120.479 121.223 0.076 0.000 2.249 148 L HA 0.046 4.437 4.340 0.085 0.000 0.207 148 L C 0.576 177.430 176.870 -0.027 0.000 1.090 148 L CA 0.193 55.045 54.840 0.021 0.000 0.802 148 L CB -0.254 41.822 42.059 0.028 0.000 0.947 148 L HN -0.077 nan 8.230 nan 0.000 0.453 149 L N 0.800 121.990 121.223 -0.055 0.000 2.360 149 L HA 0.054 4.445 4.340 0.085 0.000 0.276 149 L C 1.293 178.125 176.870 -0.065 0.000 1.121 149 L CA 0.007 54.807 54.840 -0.065 0.000 0.845 149 L CB 1.018 43.029 42.059 -0.080 0.000 1.143 149 L HN 0.093 nan 8.230 nan 0.000 0.452 150 K N 1.930 122.300 120.400 -0.051 0.000 2.097 150 K HA -0.181 4.190 4.320 0.085 0.000 0.206 150 K C 1.456 178.025 176.600 -0.052 0.000 1.049 150 K CA 1.417 57.675 56.287 -0.048 0.000 0.933 150 K CB 0.117 32.595 32.500 -0.036 0.000 0.717 150 K HN 0.542 nan 8.250 nan 0.000 0.442 151 E N 0.535 120.704 120.200 -0.052 0.000 2.204 151 E HA -0.107 4.294 4.350 0.085 0.000 0.194 151 E C 0.880 177.444 176.600 -0.061 0.000 0.989 151 E CA 0.558 56.927 56.400 -0.052 0.000 0.824 151 E CB 0.082 29.752 29.700 -0.049 0.000 0.756 151 E HN 0.007 nan 8.360 nan 0.000 0.477 152 L N 0.831 122.009 121.223 -0.075 0.000 2.672 152 L HA 0.137 4.527 4.340 0.085 0.000 0.236 152 L C 0.202 177.006 176.870 -0.111 0.000 1.186 152 L CA 0.399 55.183 54.840 -0.092 0.000 0.977 152 L CB -0.684 41.308 42.059 -0.112 0.000 1.203 152 L HN -0.128 nan 8.230 nan 0.000 0.448 153 K N -0.816 119.530 120.400 -0.090 0.000 2.276 153 K HA 0.445 4.816 4.320 0.085 0.000 0.283 153 K C 1.129 177.683 176.600 -0.077 0.000 1.044 153 K CA 0.688 56.921 56.287 -0.091 0.000 0.944 153 K CB 0.462 32.921 32.500 -0.069 0.000 1.012 153 K HN 0.233 nan 8.250 nan 0.000 0.472 154 G N 3.142 111.892 108.800 -0.084 0.000 2.176 154 G HA2 -0.182 3.829 3.960 0.085 0.000 0.232 154 G HA3 -0.182 3.829 3.960 0.085 0.000 0.232 154 G C 0.647 175.506 174.900 -0.069 0.000 0.986 154 G CA -0.086 44.976 45.100 -0.064 0.000 0.643 154 G HN 0.577 nan 8.290 nan 0.000 0.522 155 K N -0.587 119.757 120.400 -0.095 0.000 2.402 155 K HA 0.435 4.806 4.320 0.085 0.000 0.204 155 K C 0.027 176.543 176.600 -0.140 0.000 1.056 155 K CA -0.009 56.221 56.287 -0.094 0.000 1.069 155 K CB 0.622 33.076 32.500 -0.077 0.000 0.888 155 K HN 0.381 nan 8.250 nan 0.000 0.546 156 I N 3.278 123.729 120.570 -0.197 0.000 2.362 156 I HA 0.215 4.436 4.170 0.085 0.000 0.289 156 I C -2.075 173.917 176.117 -0.208 0.000 0.994 156 I CA -2.449 58.671 61.300 -0.300 0.000 1.158 156 I CB 1.476 39.136 38.000 -0.566 0.000 1.315 156 I HN -0.068 nan 8.210 nan 0.000 0.451 157 P HA 0.132 nan 4.420 nan 0.000 0.274 157 P C -0.820 176.414 177.300 -0.109 0.000 1.246 157 P CA -0.445 62.646 63.100 -0.016 0.000 0.795 157 P CB 0.661 32.475 31.700 0.191 0.000 1.006 158 D N 0.589 120.939 120.400 -0.082 0.000 2.385 158 D HA 0.098 4.789 4.640 0.085 0.000 0.260 158 D C -0.096 175.944 176.300 -0.433 0.000 1.326 158 D CA 0.237 54.146 54.000 -0.152 0.000 1.023 158 D CB -0.294 40.472 40.800 -0.056 0.000 1.083 158 D HN 0.005 nan 8.370 nan 0.000 0.517 159 V N 4.248 123.933 119.914 -0.381 0.000 2.427 159 V HA 0.126 4.297 4.120 0.085 0.000 0.268 159 V C -1.891 174.186 176.094 -0.027 0.000 1.046 159 V CA -1.645 60.365 62.300 -0.482 0.000 0.970 159 V CB 0.611 32.293 31.823 -0.235 0.000 1.001 159 V HN 0.235 nan 8.190 nan 0.000 0.476 160 P HA 0.159 nan 4.420 nan 0.000 0.260 160 P C 1.025 178.401 177.300 0.127 0.000 1.172 160 P CA 1.623 64.745 63.100 0.037 0.000 0.760 160 P CB 0.421 32.151 31.700 0.050 0.000 0.773 161 G N 1.888 110.728 108.800 0.067 0.000 2.179 161 G HA2 -0.273 3.738 3.960 0.085 0.000 0.220 161 G HA3 -0.273 3.738 3.960 0.085 0.000 0.220 161 G C 0.370 175.157 174.900 -0.188 0.000 0.990 161 G CA -0.358 44.688 45.100 -0.092 0.000 0.646 161 G HN 0.447 nan 8.290 nan 0.000 0.517 162 F N 1.539 121.506 119.950 0.029 0.000 2.729 162 F HA 0.246 4.824 4.527 0.084 0.000 0.315 162 F C 2.247 177.848 175.800 -0.332 0.000 1.102 162 F CA 0.731 58.603 58.000 -0.213 0.000 1.204 162 F CB 0.442 39.336 39.000 -0.177 0.000 1.052 162 F HN 0.218 nan 8.300 nan 0.000 0.551 163 S N 1.273 117.007 115.700 0.057 0.000 2.387 163 S HA -0.254 4.266 4.470 0.085 0.000 0.230 163 S C 1.948 176.546 174.600 -0.003 0.000 1.035 163 S CA 1.449 59.667 58.200 0.030 0.000 1.014 163 S CB -1.188 62.059 63.200 0.079 0.000 0.836 163 S HN 0.686 nan 8.310 nan 0.000 0.466 164 W N 2.417 123.741 121.300 0.041 0.000 2.421 164 W HA 0.164 4.874 4.660 0.084 0.000 0.270 164 W C 0.015 176.564 176.519 0.051 0.000 1.233 164 W CA -0.017 57.344 57.345 0.026 0.000 1.226 164 W CB -1.307 28.147 29.460 -0.009 0.000 1.121 164 W HN 0.031 nan 8.180 nan 0.000 0.579 165 V N 2.999 122.393 119.914 -0.866 0.000 2.740 165 V HA 0.177 4.347 4.120 0.085 0.000 0.303 165 V C 0.312 176.250 176.094 -0.260 0.000 1.054 165 V CA 0.657 62.484 62.300 -0.788 0.000 1.106 165 V CB 0.962 32.327 31.823 -0.763 0.000 0.957 165 V HN 0.011 nan 8.190 nan 0.000 0.486 166 T N 5.486 119.949 114.554 -0.152 0.000 3.031 166 T HA 0.351 4.751 4.350 0.085 0.000 0.305 166 T C -2.680 171.993 174.700 -0.046 0.000 0.985 166 T CA -0.964 61.099 62.100 -0.060 0.000 1.008 166 T CB 1.640 70.506 68.868 -0.004 0.000 1.005 166 T HN 0.455 nan 8.240 nan 0.000 0.444 167 P HA 0.031 nan 4.420 nan 0.000 0.258 167 P C 0.818 178.106 177.300 -0.020 0.000 1.172 167 P CA -0.112 62.966 63.100 -0.036 0.000 0.762 167 P CB 0.108 31.778 31.700 -0.050 0.000 0.764 168 C N 3.851 123.145 119.300 -0.009 0.000 2.689 168 C HA 0.334 4.844 4.460 0.085 0.000 0.336 168 C C 0.979 175.962 174.990 -0.012 0.000 1.304 168 C CA -0.194 58.822 59.018 -0.002 0.000 1.860 168 C CB -0.675 27.076 27.740 0.017 0.000 2.405 168 C HN 0.525 nan 8.230 nan 0.000 0.557 169 I N 2.681 123.239 120.570 -0.021 0.000 2.493 169 I HA 0.625 4.845 4.170 0.085 0.000 0.298 169 I C -0.278 175.820 176.117 -0.031 0.000 0.998 169 I CA -0.384 60.900 61.300 -0.026 0.000 1.137 169 I CB 1.471 39.452 38.000 -0.031 0.000 1.310 169 I HN 0.353 nan 8.210 nan 0.000 0.445 170 S N 4.092 119.777 115.700 -0.026 0.000 2.616 170 S HA 0.618 5.139 4.470 0.085 0.000 0.277 170 S C 1.275 175.860 174.600 -0.025 0.000 1.234 170 S CA -0.218 57.966 58.200 -0.027 0.000 1.028 170 S CB 1.553 64.740 63.200 -0.021 0.000 0.988 170 S HN 1.027 nan 8.310 nan 0.000 0.522 171 A N 1.582 124.384 122.820 -0.030 0.000 2.093 171 A HA -0.221 4.150 4.320 0.085 0.000 0.222 171 A C 2.047 179.641 177.584 0.016 0.000 1.162 171 A CA 1.982 54.004 52.037 -0.026 0.000 0.655 171 A CB -0.943 18.041 19.000 -0.027 0.000 0.805 171 A HN 0.989 nan 8.150 nan 0.000 0.461 172 K N -0.924 119.495 120.400 0.032 0.000 2.366 172 K HA -0.041 4.330 4.320 0.085 0.000 0.198 172 K C -0.121 176.557 176.600 0.130 0.000 1.044 172 K CA 1.262 57.600 56.287 0.085 0.000 0.973 172 K CB -0.000 32.512 32.500 0.020 0.000 0.767 172 K HN 0.277 nan 8.250 nan 0.000 0.475 173 D N 1.044 121.486 120.400 0.070 0.000 2.358 173 D HA 0.164 4.855 4.640 0.085 0.000 0.224 173 D C -0.152 176.192 176.300 0.073 0.000 1.123 173 D CA 0.112 54.156 54.000 0.073 0.000 0.833 173 D CB 0.351 41.164 40.800 0.022 0.000 0.946 173 D HN 0.317 nan 8.370 nan 0.000 0.505 174 I N 0.208 120.810 120.570 0.053 0.000 2.686 174 I HA 0.313 4.534 4.170 0.085 0.000 0.295 174 I C -1.644 174.411 176.117 -0.103 0.000 1.114 174 I CA -0.853 60.421 61.300 -0.043 0.000 1.038 174 I CB 2.418 40.309 38.000 -0.182 0.000 1.238 174 I HN -0.387 nan 8.210 nan 0.000 0.420 175 V N 6.669 126.528 119.914 -0.092 0.000 2.638 175 V HA 0.437 4.608 4.120 0.085 0.000 0.306 175 V C -1.219 174.885 176.094 0.017 0.000 1.052 175 V CA -0.575 61.688 62.300 -0.061 0.000 0.885 175 V CB 1.746 33.596 31.823 0.047 0.000 0.999 175 V HN 0.519 nan 8.190 nan 0.000 0.424 176 Y N 4.291 124.693 120.300 0.170 0.000 2.361 176 Y HA 0.758 5.357 4.550 0.083 0.000 0.332 176 Y C -0.141 175.912 175.900 0.255 0.000 1.101 176 Y CA -0.897 57.336 58.100 0.221 0.000 1.137 176 Y CB 1.694 40.246 38.460 0.153 0.000 1.207 176 Y HN 0.436 nan 8.280 nan 0.000 0.463 177 I N 1.257 122.061 120.570 0.389 0.000 2.534 177 I HA 0.562 4.783 4.170 0.085 0.000 0.288 177 I C 0.451 176.668 176.117 0.166 0.000 1.077 177 I CA -0.408 61.053 61.300 0.268 0.000 1.051 177 I CB 2.012 40.102 38.000 0.150 0.000 1.234 177 I HN 0.722 nan 8.210 nan 0.000 0.425 178 G N 4.783 113.672 108.800 0.148 0.000 2.184 178 G HA2 -0.157 3.854 3.960 0.085 0.000 0.206 178 G HA3 -0.157 3.854 3.960 0.085 0.000 0.206 178 G C 0.172 175.091 174.900 0.031 0.000 0.995 178 G CA -0.612 44.531 45.100 0.071 0.000 0.651 178 G HN 0.491 nan 8.290 nan 0.000 0.511 179 L N 0.347 121.591 121.223 0.035 0.000 2.514 179 L HA 0.375 4.766 4.340 0.085 0.000 0.280 179 L C 1.713 178.536 176.870 -0.079 0.000 1.223 179 L CA 1.242 56.042 54.840 -0.065 0.000 0.864 179 L CB 0.368 42.356 42.059 -0.118 0.000 1.118 179 L HN 0.556 nan 8.230 nan 0.000 0.494 180 R N 0.374 120.788 120.500 -0.144 0.000 2.320 180 R HA 0.090 4.480 4.340 0.085 0.000 0.218 180 R C -0.792 175.421 176.300 -0.146 0.000 0.694 180 R CA -0.255 55.773 56.100 -0.121 0.000 0.936 180 R CB 0.232 30.482 30.300 -0.084 0.000 1.574 180 R HN 0.590 nan 8.270 nan 0.000 0.463 181 D N 1.358 121.639 120.400 -0.198 0.000 2.586 181 D HA 0.247 4.937 4.640 0.085 0.000 0.254 181 D C -1.431 174.813 176.300 -0.094 0.000 1.248 181 D CA -0.194 53.722 54.000 -0.142 0.000 0.843 181 D CB 1.543 42.249 40.800 -0.157 0.000 1.332 181 D HN 0.051 nan 8.370 nan 0.000 0.523 182 V N 2.371 122.212 119.914 -0.123 0.000 2.417 182 V HA 0.369 4.540 4.120 0.085 0.000 0.291 182 V C 0.442 176.484 176.094 -0.087 0.000 1.024 182 V CA -0.940 61.286 62.300 -0.123 0.000 0.861 182 V CB 1.778 33.472 31.823 -0.214 0.000 0.985 182 V HN 0.290 nan 8.190 nan 0.000 0.436 183 D N 5.634 126.008 120.400 -0.042 0.000 2.361 183 D HA 0.143 4.834 4.640 0.085 0.000 0.239 183 D C -1.445 174.852 176.300 -0.005 0.000 1.200 183 D CA -1.242 52.746 54.000 -0.021 0.000 0.915 183 D CB 1.184 41.980 40.800 -0.006 0.000 1.170 183 D HN 0.253 nan 8.370 nan 0.000 0.444 184 P HA -0.100 nan 4.420 nan 0.000 0.215 184 P C 1.359 178.707 177.300 0.080 0.000 1.157 184 P CA 1.459 64.584 63.100 0.042 0.000 0.868 184 P CB 0.150 31.859 31.700 0.014 0.000 0.788 185 G N -0.173 108.651 108.800 0.040 0.000 2.402 185 G HA2 -0.229 3.781 3.960 0.085 0.000 0.216 185 G HA3 -0.229 3.781 3.960 0.085 0.000 0.216 185 G C 1.445 176.399 174.900 0.091 0.000 1.162 185 G CA 0.555 45.688 45.100 0.056 0.000 0.777 185 G HN 0.276 nan 8.290 nan 0.000 0.539 186 E N -0.525 119.696 120.200 0.035 0.000 2.085 186 E HA -0.170 4.231 4.350 0.085 0.000 0.194 186 E C 2.106 178.706 176.600 0.001 0.000 0.994 186 E CA 0.807 57.201 56.400 -0.010 0.000 0.801 186 E CB -0.329 29.333 29.700 -0.064 0.000 0.743 186 E HN 0.615 nan 8.360 nan 0.000 0.453 187 H N -0.554 118.465 119.070 -0.084 0.000 2.353 187 H HA -0.188 4.420 4.556 0.085 0.000 0.300 187 H C 2.130 177.426 175.328 -0.053 0.000 1.090 187 H CA 1.505 57.484 56.048 -0.115 0.000 1.327 187 H CB 0.024 29.731 29.762 -0.092 0.000 1.383 187 H HN 0.221 nan 8.280 nan 0.000 0.508 188 Y N 1.329 121.572 120.300 -0.095 0.000 2.128 188 Y HA -0.222 4.379 4.550 0.084 0.000 0.284 188 Y C 2.417 178.240 175.900 -0.128 0.000 1.154 188 Y CA 1.746 59.769 58.100 -0.128 0.000 1.149 188 Y CB -0.550 37.872 38.460 -0.065 0.000 0.976 188 Y HN 0.141 nan 8.280 nan 0.000 0.505 189 I N -0.366 120.138 120.570 -0.110 0.000 2.226 189 I HA -0.345 3.876 4.170 0.085 0.000 0.245 189 I C 2.425 178.427 176.117 -0.192 0.000 1.100 189 I CA 1.336 62.542 61.300 -0.156 0.000 1.374 189 I CB -0.500 37.476 38.000 -0.040 0.000 1.057 189 I HN 0.276 nan 8.210 nan 0.000 0.413 190 L N 0.422 121.543 121.223 -0.170 0.000 1.989 190 L HA -0.236 4.154 4.340 0.085 0.000 0.211 190 L C 2.668 179.457 176.870 -0.136 0.000 1.071 190 L CA 1.431 56.194 54.840 -0.128 0.000 0.749 190 L CB -0.587 41.353 42.059 -0.199 0.000 0.890 190 L HN 0.196 nan 8.230 nan 0.000 0.431 191 K N -0.725 119.517 120.400 -0.262 0.000 2.148 191 K HA -0.069 4.301 4.320 0.085 0.000 0.204 191 K C 2.026 178.479 176.600 -0.246 0.000 1.050 191 K CA 1.356 57.502 56.287 -0.235 0.000 0.942 191 K CB -0.459 31.844 32.500 -0.329 0.000 0.724 191 K HN 0.324 nan 8.250 nan 0.000 0.446 192 T N 1.257 115.589 114.554 -0.369 0.000 2.896 192 T HA 0.001 4.402 4.350 0.085 0.000 0.263 192 T C 1.479 176.054 174.700 -0.209 0.000 1.050 192 T CA 0.599 62.478 62.100 -0.368 0.000 1.140 192 T CB 0.070 68.543 68.868 -0.659 0.000 0.877 192 T HN -0.039 nan 8.240 nan 0.000 0.457 193 L N 0.639 121.761 121.223 -0.169 0.000 2.592 193 L HA 0.386 4.777 4.340 0.085 0.000 0.227 193 L C 1.659 178.495 176.870 -0.056 0.000 1.127 193 L CA 0.284 55.066 54.840 -0.097 0.000 0.884 193 L CB -0.736 41.275 42.059 -0.080 0.000 1.065 193 L HN 0.386 nan 8.230 nan 0.000 0.457 194 G N 0.649 109.412 108.800 -0.060 0.000 2.305 194 G HA2 -0.310 3.701 3.960 0.085 0.000 0.287 194 G HA3 -0.310 3.701 3.960 0.085 0.000 0.287 194 G C 0.406 175.315 174.900 0.016 0.000 1.036 194 G CA 0.110 45.196 45.100 -0.023 0.000 0.887 194 G HN 0.341 nan 8.290 nan 0.000 0.505 195 I N -0.109 120.485 120.570 0.039 0.000 2.533 195 I HA 0.165 4.386 4.170 0.085 0.000 0.284 195 I C 0.879 177.042 176.117 0.075 0.000 1.109 195 I CA -0.450 60.892 61.300 0.070 0.000 1.412 195 I CB 0.821 38.893 38.000 0.121 0.000 1.396 195 I HN 0.037 nan 8.210 nan 0.000 0.543 196 K N 7.860 128.192 120.400 -0.113 0.000 2.298 196 K HA 0.256 4.626 4.320 0.085 0.000 0.280 196 K C -1.131 175.349 176.600 -0.199 0.000 1.032 196 K CA 0.170 56.226 56.287 -0.385 0.000 0.958 196 K CB 0.355 32.298 32.500 -0.927 0.000 0.978 196 K HN 0.434 nan 8.250 nan 0.000 0.472 197 Y N 0.851 120.942 120.300 -0.348 0.000 2.597 197 Y HA 0.639 5.238 4.550 0.081 0.000 0.340 197 Y C -1.374 174.261 175.900 -0.442 0.000 1.097 197 Y CA -1.545 56.453 58.100 -0.171 0.000 1.037 197 Y CB 1.121 39.596 38.460 0.024 0.000 1.305 197 Y HN 0.321 nan 8.280 nan 0.000 0.463 198 F N 2.185 122.262 119.950 0.210 0.000 2.824 198 F HA 0.455 5.033 4.527 0.085 0.000 0.375 198 F C 0.289 176.190 175.800 0.169 0.000 1.190 198 F CA -0.706 57.363 58.000 0.114 0.000 1.180 198 F CB 1.427 40.458 39.000 0.051 0.000 1.477 198 F HN 0.740 nan 8.300 nan 0.000 0.542 199 S N 1.758 117.658 115.700 0.333 0.000 2.626 199 S HA 0.178 4.699 4.470 0.085 0.000 0.257 199 S C 1.484 176.179 174.600 0.158 0.000 1.288 199 S CA -0.740 57.581 58.200 0.200 0.000 0.980 199 S CB 0.751 64.042 63.200 0.151 0.000 0.975 199 S HN 0.466 nan 8.310 nan 0.000 0.577 200 M N 0.834 120.487 119.600 0.089 0.000 2.267 200 M HA -0.065 4.465 4.480 0.085 0.000 0.263 200 M C 2.156 178.501 176.300 0.075 0.000 1.063 200 M CA 1.440 56.784 55.300 0.072 0.000 1.090 200 M CB -2.352 30.271 32.600 0.039 0.000 1.392 200 M HN 0.837 nan 8.290 nan 0.000 0.422 201 T N 0.161 114.761 114.554 0.076 0.000 2.788 201 T HA -0.130 4.271 4.350 0.085 0.000 0.268 201 T C 1.673 176.424 174.700 0.085 0.000 1.044 201 T CA 1.373 63.514 62.100 0.068 0.000 1.139 201 T CB -0.058 68.847 68.868 0.062 0.000 0.867 201 T HN 0.326 nan 8.240 nan 0.000 0.454 202 E N 0.451 120.727 120.200 0.127 0.000 2.216 202 E HA 0.033 4.433 4.350 0.085 0.000 0.192 202 E C 2.239 178.936 176.600 0.162 0.000 0.988 202 E CA 0.205 56.703 56.400 0.165 0.000 0.834 202 E CB -0.330 29.518 29.700 0.247 0.000 0.772 202 E HN 0.241 nan 8.360 nan 0.000 0.479 203 V N 1.501 121.496 119.914 0.136 0.000 2.379 203 V HA -0.223 3.948 4.120 0.085 0.000 0.245 203 V C 1.492 177.613 176.094 0.045 0.000 1.044 203 V CA 1.831 64.175 62.300 0.074 0.000 1.036 203 V CB -0.392 31.470 31.823 0.065 0.000 0.664 203 V HN 0.232 nan 8.190 nan 0.000 0.453 204 D N -0.034 120.396 120.400 0.050 0.000 2.097 204 D HA -0.198 4.493 4.640 0.085 0.000 0.195 204 D C 2.240 178.558 176.300 0.030 0.000 0.989 204 D CA 1.641 55.662 54.000 0.035 0.000 0.827 204 D CB -0.266 40.555 40.800 0.035 0.000 0.966 204 D HN 0.367 nan 8.370 nan 0.000 0.456 205 R N 0.518 121.043 120.500 0.042 0.000 2.070 205 R HA -0.088 4.303 4.340 0.085 0.000 0.232 205 R C 2.347 178.667 176.300 0.032 0.000 1.138 205 R CA 1.175 57.298 56.100 0.038 0.000 0.936 205 R CB -0.308 30.020 30.300 0.048 0.000 0.839 205 R HN 0.162 nan 8.270 nan 0.000 0.429 206 L N -0.423 120.826 121.223 0.043 0.000 2.416 206 L HA 0.288 4.679 4.340 0.085 0.000 0.216 206 L C 0.855 177.719 176.870 -0.010 0.000 1.098 206 L CA 0.333 55.189 54.840 0.027 0.000 0.840 206 L CB 0.253 42.346 42.059 0.057 0.000 0.981 206 L HN 0.624 nan 8.230 nan 0.000 0.462 207 G N -0.099 108.690 108.800 -0.019 0.000 2.663 207 G HA2 -0.193 3.817 3.960 0.085 0.000 0.686 207 G HA3 -0.193 3.817 3.960 0.085 0.000 0.686 207 G C 0.180 175.027 174.900 -0.087 0.000 1.246 207 G CA -0.411 44.655 45.100 -0.056 0.000 0.795 207 G HN -0.123 nan 8.290 nan 0.000 0.627 208 I N 1.807 122.303 120.570 -0.124 0.000 2.394 208 I HA -0.018 4.203 4.170 0.085 0.000 0.251 208 I C 2.568 178.600 176.117 -0.141 0.000 1.136 208 I CA 2.795 64.021 61.300 -0.122 0.000 1.425 208 I CB -1.162 36.763 38.000 -0.124 0.000 1.079 208 I HN 0.841 nan 8.210 nan 0.000 0.425 209 G N 0.745 109.384 108.800 -0.268 0.000 2.433 209 G HA2 -0.333 3.678 3.960 0.085 0.000 0.216 209 G HA3 -0.333 3.678 3.960 0.085 0.000 0.216 209 G C 1.712 176.600 174.900 -0.019 0.000 1.186 209 G CA 1.017 46.017 45.100 -0.166 0.000 0.779 209 G HN 0.254 nan 8.290 nan 0.000 0.543 210 K N 0.408 120.771 120.400 -0.063 0.000 2.063 210 K HA -0.022 4.349 4.320 0.085 0.000 0.208 210 K C 2.518 179.038 176.600 -0.133 0.000 1.048 210 K CA 1.275 57.531 56.287 -0.052 0.000 0.928 210 K CB -0.849 31.633 32.500 -0.031 0.000 0.713 210 K HN 0.161 nan 8.250 nan 0.000 0.442 211 V N 0.725 120.492 119.914 -0.246 0.000 2.282 211 V HA -0.299 3.872 4.120 0.085 0.000 0.249 211 V C 2.401 178.178 176.094 -0.527 0.000 1.057 211 V CA 1.927 63.839 62.300 -0.647 0.000 1.032 211 V CB -0.451 31.021 31.823 -0.585 0.000 0.645 211 V HN 0.372 nan 8.190 nan 0.000 0.447 212 M N -0.826 118.662 119.600 -0.187 0.000 2.175 212 M HA -0.127 4.403 4.480 0.085 0.000 0.264 212 M C 2.128 178.402 176.300 -0.043 0.000 1.063 212 M CA 1.465 56.721 55.300 -0.074 0.000 1.119 212 M CB -1.201 31.439 32.600 0.066 0.000 1.377 212 M HN 0.480 nan 8.290 nan 0.000 0.415 213 E N 0.470 120.660 120.200 -0.015 0.000 2.038 213 E HA -0.226 4.175 4.350 0.085 0.000 0.195 213 E C 1.835 178.451 176.600 0.027 0.000 1.000 213 E CA 1.623 58.032 56.400 0.015 0.000 0.803 213 E CB 0.077 29.790 29.700 0.023 0.000 0.750 213 E HN 0.533 nan 8.360 nan 0.000 0.448 214 E N -0.689 119.518 120.200 0.012 0.000 2.110 214 E HA -0.166 4.235 4.350 0.085 0.000 0.193 214 E C 2.231 178.943 176.600 0.186 0.000 0.988 214 E CA 1.638 58.111 56.400 0.121 0.000 0.804 214 E CB -0.077 29.758 29.700 0.224 0.000 0.745 214 E HN 0.463 nan 8.360 nan 0.000 0.458 215 T N -0.541 114.053 114.554 0.067 0.000 2.821 215 T HA -0.070 4.331 4.350 0.085 0.000 0.267 215 T C 1.990 176.789 174.700 0.165 0.000 1.046 215 T CA 0.619 62.811 62.100 0.154 0.000 1.139 215 T CB -0.274 68.626 68.868 0.052 0.000 0.871 215 T HN 0.053 nan 8.240 nan 0.000 0.454 216 L N 1.781 123.060 121.223 0.093 0.000 2.179 216 L HA 0.032 4.423 4.340 0.085 0.000 0.208 216 L C 3.228 180.150 176.870 0.086 0.000 1.096 216 L CA 1.321 56.206 54.840 0.075 0.000 0.779 216 L CB -0.602 41.474 42.059 0.029 0.000 0.922 216 L HN 0.493 nan 8.230 nan 0.000 0.443 217 S N -1.039 114.721 115.700 0.100 0.000 2.414 217 S HA -0.221 4.300 4.470 0.085 0.000 0.227 217 S C 2.057 176.716 174.600 0.097 0.000 1.022 217 S CA 0.405 58.653 58.200 0.080 0.000 0.958 217 S CB -0.642 62.603 63.200 0.075 0.000 0.797 217 S HN 0.455 nan 8.310 nan 0.000 0.493 218 Y N 1.877 122.208 120.300 0.052 0.000 2.224 218 Y HA 0.092 4.694 4.550 0.087 0.000 0.289 218 Y C 1.849 177.771 175.900 0.036 0.000 1.146 218 Y CA 1.646 59.778 58.100 0.053 0.000 1.182 218 Y CB -0.129 38.385 38.460 0.091 0.000 0.983 218 Y HN 0.252 nan 8.280 nan 0.000 0.524 219 L N -0.987 120.344 121.223 0.180 0.000 2.408 219 L HA 0.043 4.434 4.340 0.085 0.000 0.215 219 L C 1.171 178.056 176.870 0.026 0.000 1.081 219 L CA 0.318 55.219 54.840 0.102 0.000 0.840 219 L CB 0.100 42.255 42.059 0.159 0.000 1.002 219 L HN 0.162 nan 8.230 nan 0.000 0.468 220 L N -1.315 119.923 121.223 0.026 0.000 2.906 220 L HA 0.308 4.698 4.340 0.085 0.000 0.255 220 L C 2.156 179.021 176.870 -0.008 0.000 1.166 220 L CA 0.018 54.862 54.840 0.007 0.000 0.977 220 L CB -0.014 42.053 42.059 0.014 0.000 1.313 220 L HN 0.092 nan 8.230 nan 0.000 0.549 221 G N 0.664 109.451 108.800 -0.022 0.000 2.446 221 G HA2 -0.215 3.796 3.960 0.085 0.000 0.217 221 G HA3 -0.215 3.796 3.960 0.085 0.000 0.217 221 G C 1.753 176.633 174.900 -0.034 0.000 1.168 221 G CA 0.500 45.583 45.100 -0.029 0.000 0.771 221 G HN 0.220 nan 8.290 nan 0.000 0.551 222 R N -0.037 120.434 120.500 -0.048 0.000 2.062 222 R HA 0.115 4.506 4.340 0.085 0.000 0.229 222 R C 0.508 176.793 176.300 -0.025 0.000 1.128 222 R CA 1.021 57.097 56.100 -0.040 0.000 0.960 222 R CB -0.035 30.234 30.300 -0.052 0.000 0.855 222 R HN 0.310 nan 8.270 nan 0.000 0.432 223 K N -0.480 119.907 120.400 -0.021 0.000 2.466 223 K HA 0.322 4.693 4.320 0.085 0.000 0.277 223 K C -1.157 175.440 176.600 -0.005 0.000 1.039 223 K CA -0.920 55.361 56.287 -0.010 0.000 0.904 223 K CB 1.151 33.646 32.500 -0.007 0.000 1.506 223 K HN -0.333 nan 8.250 nan 0.000 0.441 224 K N 2.180 122.581 120.400 0.000 0.000 2.356 224 K HA 0.208 4.579 4.320 0.085 0.000 0.243 224 K C -0.979 175.628 176.600 0.011 0.000 1.072 224 K CA -0.528 55.761 56.287 0.003 0.000 1.014 224 K CB 0.387 32.887 32.500 -0.000 0.000 1.523 224 K HN 0.400 nan 8.250 nan 0.000 0.455 225 R N 0.549 121.057 120.500 0.014 0.000 2.573 225 R HA 0.571 4.962 4.340 0.085 0.000 0.272 225 R C -2.544 173.770 176.300 0.024 0.000 1.009 225 R CA -2.223 53.891 56.100 0.024 0.000 1.059 225 R CB -0.536 29.775 30.300 0.019 0.000 1.112 225 R HN 0.068 nan 8.270 nan 0.000 0.517 226 P HA 0.021 nan 4.420 nan 0.000 0.267 226 P C -0.666 176.653 177.300 0.031 0.000 1.200 226 P CA 0.306 63.419 63.100 0.022 0.000 0.772 226 P CB 0.427 32.127 31.700 -0.000 0.000 0.855 227 I N 2.165 122.772 120.570 0.062 0.000 2.406 227 I HA 0.265 4.486 4.170 0.085 0.000 0.290 227 I C 0.146 176.360 176.117 0.161 0.000 0.999 227 I CA -0.612 60.740 61.300 0.087 0.000 1.124 227 I CB 1.307 39.340 38.000 0.055 0.000 1.289 227 I HN 0.411 nan 8.210 nan 0.000 0.441 228 H N 6.583 125.708 119.070 0.092 0.000 2.581 228 H HA 0.478 5.085 4.556 0.085 0.000 0.308 228 H C -1.298 174.099 175.328 0.116 0.000 1.040 228 H CA -0.712 55.429 56.048 0.155 0.000 1.231 228 H CB 1.266 31.123 29.762 0.158 0.000 1.396 228 H HN 0.422 nan 8.280 nan 0.000 0.467 229 L N 4.859 126.033 121.223 -0.082 0.000 2.276 229 L HA 0.374 4.765 4.340 0.085 0.000 0.286 229 L C -0.640 176.191 176.870 -0.065 0.000 1.024 229 L CA -0.049 54.791 54.840 0.001 0.000 0.826 229 L CB 1.247 43.305 42.059 -0.001 0.000 1.211 229 L HN 0.560 nan 8.230 nan 0.000 0.422 230 S N 5.511 121.228 115.700 0.028 0.000 2.434 230 S HA 0.429 4.950 4.470 0.085 0.000 0.318 230 S C -0.825 173.665 174.600 -0.183 0.000 1.062 230 S CA -0.414 57.733 58.200 -0.088 0.000 1.116 230 S CB -0.285 62.740 63.200 -0.292 0.000 0.977 230 S HN 0.452 nan 8.310 nan 0.000 0.480 231 F N 4.690 124.499 119.950 -0.234 0.000 2.361 231 F HA 0.397 4.971 4.527 0.077 0.000 0.364 231 F C 0.024 175.657 175.800 -0.279 0.000 1.120 231 F CA -1.151 56.724 58.000 -0.209 0.000 1.102 231 F CB 0.929 39.839 39.000 -0.150 0.000 1.183 231 F HN 0.450 nan 8.300 nan 0.000 0.476 232 D N 4.904 125.183 120.400 -0.202 0.000 2.329 232 D HA 0.163 4.853 4.640 0.085 0.000 0.232 232 D C 1.007 177.359 176.300 0.087 0.000 1.088 232 D CA -0.277 53.633 54.000 -0.150 0.000 0.835 232 D CB 1.670 42.376 40.800 -0.157 0.000 1.078 232 D HN 0.362 nan 8.370 nan 0.000 0.495 233 V N 3.248 123.276 119.914 0.191 0.000 2.527 233 V HA -0.282 3.888 4.120 0.085 0.000 0.255 233 V C 1.649 177.859 176.094 0.193 0.000 1.081 233 V CA 2.177 64.623 62.300 0.244 0.000 1.092 233 V CB -0.867 31.045 31.823 0.147 0.000 0.673 233 V HN 0.694 nan 8.190 nan 0.000 0.470 234 D N 0.510 120.996 120.400 0.143 0.000 2.336 234 D HA 0.070 4.761 4.640 0.085 0.000 0.229 234 D C 1.849 178.212 176.300 0.105 0.000 1.061 234 D CA 0.865 54.952 54.000 0.146 0.000 0.875 234 D CB -0.186 40.727 40.800 0.188 0.000 0.904 234 D HN 0.318 nan 8.370 nan 0.000 0.525 235 G N 0.128 108.958 108.800 0.050 0.000 2.464 235 G HA2 0.059 4.069 3.960 0.085 0.000 0.217 235 G HA3 0.059 4.069 3.960 0.085 0.000 0.217 235 G C 0.785 175.708 174.900 0.038 0.000 1.138 235 G CA -0.066 45.018 45.100 -0.028 0.000 0.793 235 G HN 0.279 nan 8.290 nan 0.000 0.539 236 L N 0.488 121.788 121.223 0.128 0.000 2.453 236 L HA 0.274 4.665 4.340 0.085 0.000 0.261 236 L C 0.197 177.200 176.870 0.221 0.000 1.179 236 L CA -0.864 54.100 54.840 0.207 0.000 0.813 236 L CB 0.768 42.993 42.059 0.277 0.000 1.110 236 L HN 0.031 nan 8.230 nan 0.000 0.466 237 D N 1.134 121.719 120.400 0.308 0.000 2.399 237 D HA 0.065 4.755 4.640 0.085 0.000 0.241 237 D C -1.877 174.516 176.300 0.155 0.000 1.133 237 D CA -1.060 53.071 54.000 0.218 0.000 0.890 237 D CB 1.108 42.044 40.800 0.225 0.000 1.201 237 D HN 0.188 nan 8.370 nan 0.000 0.432 238 P HA -0.020 nan 4.420 nan 0.000 0.244 238 P C 0.188 177.460 177.300 -0.046 0.000 1.211 238 P CA 0.590 63.710 63.100 0.033 0.000 0.760 238 P CB 0.053 31.769 31.700 0.026 0.000 0.961 239 S N -3.169 112.423 115.700 -0.179 0.000 2.517 239 S HA 0.144 4.665 4.470 0.085 0.000 0.214 239 S C 1.127 175.423 174.600 -0.507 0.000 0.991 239 S CA 0.063 58.028 58.200 -0.392 0.000 0.906 239 S CB -0.693 62.150 63.200 -0.595 0.000 0.789 239 S HN -0.000 nan 8.310 nan 0.000 0.513 240 F N 2.576 122.581 119.950 0.091 0.000 2.637 240 F HA 0.288 4.827 4.527 0.020 0.000 0.284 240 F C 1.123 176.995 175.800 0.120 0.000 1.105 240 F CA 0.336 58.414 58.000 0.131 0.000 1.356 240 F CB 0.112 39.239 39.000 0.211 0.000 1.096 240 F HN 0.258 nan 8.300 nan 0.000 0.616 241 T N -1.557 113.150 114.554 0.256 0.000 3.504 241 T HA 0.274 4.674 4.350 0.085 0.000 0.286 241 T C -2.080 172.692 174.700 0.120 0.000 1.530 241 T CA -1.595 60.614 62.100 0.182 0.000 1.652 241 T CB 0.918 69.904 68.868 0.196 0.000 0.895 241 T HN -0.139 nan 8.240 nan 0.000 0.674 242 P HA 0.041 nan 4.420 nan 0.000 0.218 242 P C 0.833 178.168 177.300 0.058 0.000 1.149 242 P CA 0.532 63.665 63.100 0.055 0.000 0.817 242 P CB -0.063 31.654 31.700 0.029 0.000 0.785 243 A N 0.074 122.931 122.820 0.062 0.000 3.063 243 A HA 0.359 4.730 4.320 0.085 0.000 0.263 243 A C 0.229 177.853 177.584 0.066 0.000 1.736 243 A CA 0.320 52.391 52.037 0.056 0.000 1.408 243 A CB -1.221 17.809 19.000 0.050 0.000 1.108 243 A HN 0.158 nan 8.150 nan 0.000 0.621 244 T N -0.734 113.863 114.554 0.072 0.000 2.923 244 T HA 0.501 4.901 4.350 0.085 0.000 0.311 244 T C 1.381 176.133 174.700 0.086 0.000 1.183 244 T CA 0.231 62.383 62.100 0.085 0.000 1.020 244 T CB 1.354 70.285 68.868 0.105 0.000 1.165 244 T HN 0.529 nan 8.240 nan 0.000 0.482 245 G N 1.512 110.368 108.800 0.095 0.000 2.446 245 G HA2 -0.040 3.971 3.960 0.085 0.000 0.217 245 G HA3 -0.040 3.971 3.960 0.085 0.000 0.217 245 G C 0.768 175.732 174.900 0.107 0.000 1.168 245 G CA 1.431 46.587 45.100 0.094 0.000 0.771 245 G HN 0.941 nan 8.290 nan 0.000 0.551 246 T N -0.071 114.562 114.554 0.132 0.000 3.378 246 T HA 0.547 4.948 4.350 0.085 0.000 0.359 246 T C -2.790 172.034 174.700 0.206 0.000 1.815 246 T CA -1.759 60.424 62.100 0.139 0.000 1.509 246 T CB 2.014 70.907 68.868 0.042 0.000 1.049 246 T HN 0.108 nan 8.240 nan 0.000 0.705 247 P HA 0.435 nan 4.420 nan 0.000 0.280 247 P C -0.734 176.628 177.300 0.104 0.000 1.244 247 P CA -0.408 62.767 63.100 0.124 0.000 0.784 247 P CB 1.639 33.391 31.700 0.087 0.000 0.913 248 V N 3.883 123.840 119.914 0.071 0.000 2.577 248 V HA 0.183 4.354 4.120 0.085 0.000 0.303 248 V C 0.749 176.852 176.094 0.016 0.000 1.042 248 V CA -1.016 61.300 62.300 0.027 0.000 0.872 248 V CB 1.922 33.722 31.823 -0.038 0.000 0.998 248 V HN 0.516 nan 8.190 nan 0.000 0.423 249 V N 1.702 121.624 119.914 0.012 0.000 2.999 249 V HA 0.689 4.860 4.120 0.085 0.000 0.307 249 V C 1.124 177.224 176.094 0.011 0.000 1.084 249 V CA 0.600 62.906 62.300 0.011 0.000 1.155 249 V CB 0.394 32.220 31.823 0.005 0.000 0.975 249 V HN 2.019 nan 8.190 nan 0.000 0.490 250 G N 1.901 110.714 108.800 0.021 0.000 2.291 250 G HA2 0.041 4.051 3.960 0.085 0.000 0.271 250 G HA3 0.041 4.051 3.960 0.085 0.000 0.271 250 G C 0.356 175.282 174.900 0.044 0.000 1.099 250 G CA 0.123 45.242 45.100 0.030 0.000 0.919 250 G HN 1.812 nan 8.290 nan 0.000 0.496 251 G N -1.250 107.593 108.800 0.071 0.000 2.532 251 G HA2 0.685 4.696 3.960 0.085 0.000 0.291 251 G HA3 0.685 4.696 3.960 0.085 0.000 0.291 251 G C 0.536 175.509 174.900 0.122 0.000 1.349 251 G CA -1.116 44.037 45.100 0.088 0.000 1.038 251 G HN 0.676 nan 8.290 nan 0.000 0.518 252 L N 0.172 121.465 121.223 0.116 0.000 2.461 252 L HA 0.193 4.584 4.340 0.085 0.000 0.272 252 L C 1.102 178.067 176.870 0.160 0.000 1.197 252 L CA -0.209 54.697 54.840 0.109 0.000 0.836 252 L CB 0.663 42.767 42.059 0.076 0.000 1.105 252 L HN 0.398 nan 8.230 nan 0.000 0.477 253 T N 0.421 115.040 114.554 0.108 0.000 2.788 253 T HA -0.015 4.386 4.350 0.085 0.000 0.287 253 T C 0.694 175.259 174.700 -0.224 0.000 1.007 253 T CA -0.145 61.989 62.100 0.058 0.000 1.005 253 T CB 0.651 69.558 68.868 0.063 0.000 1.012 253 T HN 0.474 nan 8.240 nan 0.000 0.530 254 Y N 1.340 121.094 120.300 -0.911 0.000 2.128 254 Y HA -0.170 4.420 4.550 0.066 0.000 0.284 254 Y C 2.635 178.333 175.900 -0.337 0.000 1.154 254 Y CA 1.595 59.184 58.100 -0.853 0.000 1.149 254 Y CB -0.061 37.727 38.460 -1.120 0.000 0.976 254 Y HN 0.485 nan 8.280 nan 0.000 0.505 255 R N 0.163 120.608 120.500 -0.091 0.000 2.083 255 R HA -0.186 4.204 4.340 0.085 0.000 0.237 255 R C 2.204 178.496 176.300 -0.013 0.000 1.137 255 R CA 2.035 58.126 56.100 -0.015 0.000 0.951 255 R CB -0.340 29.974 30.300 0.024 0.000 0.851 255 R HN 0.498 nan 8.270 nan 0.000 0.434 256 E N -0.568 119.625 120.200 -0.011 0.000 2.110 256 E HA -0.127 4.274 4.350 0.085 0.000 0.193 256 E C 2.107 178.745 176.600 0.064 0.000 0.988 256 E CA 1.059 57.488 56.400 0.048 0.000 0.804 256 E CB -0.175 29.547 29.700 0.037 0.000 0.745 256 E HN 0.509 nan 8.360 nan 0.000 0.458 257 G N 1.305 110.099 108.800 -0.009 0.000 2.422 257 G HA2 -0.225 3.786 3.960 0.085 0.000 0.218 257 G HA3 -0.225 3.786 3.960 0.085 0.000 0.218 257 G C 1.574 176.438 174.900 -0.060 0.000 1.146 257 G CA 0.417 45.542 45.100 0.042 0.000 0.769 257 G HN 0.084 nan 8.290 nan 0.000 0.547 258 L N -1.248 119.871 121.223 -0.173 0.000 2.109 258 L HA 0.017 4.407 4.340 0.085 0.000 0.207 258 L C 2.556 179.387 176.870 -0.065 0.000 1.086 258 L CA 0.836 55.572 54.840 -0.173 0.000 0.760 258 L CB -0.407 41.535 42.059 -0.194 0.000 0.910 258 L HN 0.260 nan 8.230 nan 0.000 0.437 259 Y N 0.783 121.036 120.300 -0.080 0.000 2.200 259 Y HA -0.250 4.356 4.550 0.093 0.000 0.290 259 Y C 2.511 178.393 175.900 -0.030 0.000 1.137 259 Y CA 1.254 59.326 58.100 -0.046 0.000 1.163 259 Y CB 0.039 38.477 38.460 -0.038 0.000 0.988 259 Y HN -0.049 nan 8.280 nan 0.000 0.518 260 I N 0.281 120.868 120.570 0.028 0.000 2.087 260 I HA -0.383 3.838 4.170 0.085 0.000 0.240 260 I C 2.524 178.588 176.117 -0.087 0.000 1.054 260 I CA 2.559 63.860 61.300 0.001 0.000 1.311 260 I CB -1.915 36.153 38.000 0.113 0.000 1.024 260 I HN 0.420 nan 8.210 nan 0.000 0.402 261 T N -2.031 112.483 114.554 -0.067 0.000 2.951 261 T HA -0.082 4.318 4.350 0.085 0.000 0.268 261 T C 1.631 176.254 174.700 -0.127 0.000 1.073 261 T CA 0.888 62.926 62.100 -0.104 0.000 1.134 261 T CB -0.360 68.415 68.868 -0.155 0.000 0.884 261 T HN 0.404 nan 8.240 nan 0.000 0.479 262 E N 0.847 120.944 120.200 -0.172 0.000 2.106 262 E HA -0.099 4.301 4.350 0.085 0.000 0.192 262 E C 2.442 178.970 176.600 -0.120 0.000 0.984 262 E CA 0.915 57.235 56.400 -0.133 0.000 0.806 262 E CB -0.004 29.593 29.700 -0.170 0.000 0.750 262 E HN 0.462 nan 8.360 nan 0.000 0.458 263 E N 0.637 120.669 120.200 -0.281 0.000 2.072 263 E HA -0.142 4.259 4.350 0.085 0.000 0.191 263 E C 2.138 178.663 176.600 -0.125 0.000 0.985 263 E CA 0.584 56.833 56.400 -0.252 0.000 0.801 263 E CB -0.046 29.423 29.700 -0.385 0.000 0.750 263 E HN 0.248 nan 8.360 nan 0.000 0.452 264 I N 0.642 121.153 120.570 -0.098 0.000 2.179 264 I HA -0.280 3.941 4.170 0.085 0.000 0.242 264 I C 2.416 178.501 176.117 -0.054 0.000 1.088 264 I CA 1.092 62.355 61.300 -0.061 0.000 1.357 264 I CB -1.342 36.629 38.000 -0.049 0.000 1.051 264 I HN 0.124 nan 8.210 nan 0.000 0.409 265 Y N 2.642 122.859 120.300 -0.139 0.000 2.053 265 Y HA -0.304 4.296 4.550 0.084 0.000 0.277 265 Y C 2.520 178.375 175.900 -0.075 0.000 1.159 265 Y CA 2.025 60.056 58.100 -0.116 0.000 1.125 265 Y CB -0.513 37.872 38.460 -0.125 0.000 0.969 265 Y HN 0.083 nan 8.280 nan 0.000 0.492 266 K N -0.494 119.815 120.400 -0.152 0.000 2.362 266 K HA -0.173 4.198 4.320 0.085 0.000 0.202 266 K C 1.909 178.382 176.600 -0.210 0.000 1.045 266 K CA 1.671 57.837 56.287 -0.202 0.000 0.936 266 K CB -0.448 32.024 32.500 -0.047 0.000 0.747 266 K HN 0.633 nan 8.250 nan 0.000 0.467 267 T N -2.920 111.528 114.554 -0.178 0.000 3.023 267 T HA 0.042 4.443 4.350 0.085 0.000 0.266 267 T C 1.641 176.248 174.700 -0.155 0.000 1.093 267 T CA 0.674 62.699 62.100 -0.125 0.000 1.129 267 T CB -0.157 68.665 68.868 -0.077 0.000 0.899 267 T HN 0.342 nan 8.240 nan 0.000 0.491 268 G N 1.235 109.883 108.800 -0.254 0.000 2.166 268 G HA2 -0.235 3.776 3.960 0.085 0.000 0.260 268 G HA3 -0.235 3.776 3.960 0.085 0.000 0.260 268 G C 0.516 175.342 174.900 -0.123 0.000 0.986 268 G CA 0.524 45.479 45.100 -0.243 0.000 0.683 268 G HN 0.594 nan 8.290 nan 0.000 0.527 269 L N -0.450 120.718 121.223 -0.091 0.000 2.769 269 L HA 0.421 4.812 4.340 0.085 0.000 0.240 269 L C 1.079 177.941 176.870 -0.013 0.000 1.163 269 L CA -0.615 54.202 54.840 -0.038 0.000 0.962 269 L CB 0.299 42.345 42.059 -0.022 0.000 1.258 269 L HN 0.273 nan 8.230 nan 0.000 0.513 270 L N 0.007 121.217 121.223 -0.021 0.000 2.410 270 L HA 0.075 4.465 4.340 0.085 0.000 0.273 270 L C 1.012 177.903 176.870 0.036 0.000 1.152 270 L CA 0.953 55.798 54.840 0.008 0.000 0.855 270 L CB 1.106 43.156 42.059 -0.016 0.000 1.129 270 L HN 0.131 nan 8.230 nan 0.000 0.463 271 S N 1.619 117.357 115.700 0.064 0.000 2.769 271 S HA 0.461 4.982 4.470 0.085 0.000 0.258 271 S C 0.512 175.058 174.600 -0.090 0.000 1.080 271 S CA 0.158 58.368 58.200 0.015 0.000 0.943 271 S CB 0.323 63.557 63.200 0.056 0.000 0.893 271 S HN 0.787 nan 8.310 nan 0.000 0.490 272 G N 1.717 110.549 108.800 0.055 0.000 2.617 272 G HA2 0.679 4.689 3.960 0.085 0.000 0.306 272 G HA3 0.679 4.689 3.960 0.085 0.000 0.306 272 G C -1.743 172.964 174.900 -0.322 0.000 1.360 272 G CA -0.405 44.615 45.100 -0.132 0.000 0.983 272 G HN 0.225 nan 8.290 nan 0.000 0.496 273 L N 1.981 123.031 121.223 -0.289 0.000 2.493 273 L HA 0.561 4.952 4.340 0.085 0.000 0.265 273 L C -1.719 175.070 176.870 -0.136 0.000 0.954 273 L CA -0.647 54.054 54.840 -0.232 0.000 0.844 273 L CB 2.322 44.309 42.059 -0.120 0.000 1.302 273 L HN 0.480 nan 8.230 nan 0.000 0.405 274 D N 5.830 126.165 120.400 -0.108 0.000 2.498 274 D HA 0.507 5.197 4.640 0.085 0.000 0.247 274 D C -0.406 175.881 176.300 -0.022 0.000 1.070 274 D CA -0.092 53.896 54.000 -0.020 0.000 0.842 274 D CB 2.959 43.783 40.800 0.041 0.000 1.361 274 D HN 0.415 nan 8.370 nan 0.000 0.484 275 I N 2.981 123.540 120.570 -0.017 0.000 2.495 275 I HA 0.194 4.415 4.170 0.085 0.000 0.277 275 I C -0.307 175.800 176.117 -0.018 0.000 1.045 275 I CA -0.364 60.920 61.300 -0.027 0.000 1.135 275 I CB 0.553 38.518 38.000 -0.058 0.000 1.241 275 I HN 0.078 nan 8.210 nan 0.000 0.469 276 M N 3.901 123.465 119.600 -0.061 0.000 2.777 276 M HA 0.527 5.058 4.480 0.085 0.000 0.307 276 M C 0.559 176.839 176.300 -0.033 0.000 1.228 276 M CA -0.584 54.676 55.300 -0.068 0.000 0.871 276 M CB 1.241 33.727 32.600 -0.191 0.000 1.721 276 M HN 0.344 nan 8.290 nan 0.000 0.487 277 E N -1.142 119.072 120.200 0.023 0.000 3.181 277 E HA -0.109 4.292 4.350 0.085 0.000 0.293 277 E C -0.916 175.726 176.600 0.070 0.000 0.936 277 E CA 0.272 56.712 56.400 0.067 0.000 0.975 277 E CB -2.257 27.489 29.700 0.077 0.000 1.496 277 E HN 0.508 nan 8.360 nan 0.000 0.429 278 V N 2.194 122.144 119.914 0.059 0.000 2.389 278 V HA 0.204 4.375 4.120 0.085 0.000 0.264 278 V C 0.659 176.785 176.094 0.054 0.000 1.049 278 V CA -0.267 62.068 62.300 0.058 0.000 0.932 278 V CB 1.154 33.006 31.823 0.048 0.000 1.011 278 V HN 0.134 nan 8.190 nan 0.000 0.475 279 N N 8.195 126.927 118.700 0.052 0.000 2.696 279 N HA 0.337 5.127 4.740 0.085 0.000 0.246 279 N C -1.381 174.151 175.510 0.037 0.000 1.057 279 N CA -2.110 50.965 53.050 0.042 0.000 0.867 279 N CB 2.164 40.674 38.487 0.039 0.000 1.141 279 N HN 0.250 nan 8.380 nan 0.000 0.517 280 P HA -0.138 nan 4.420 nan 0.000 0.223 280 P C 0.936 178.250 177.300 0.025 0.000 1.144 280 P CA 0.947 64.065 63.100 0.030 0.000 0.783 280 P CB 0.247 31.963 31.700 0.028 0.000 0.771 281 S N -1.012 114.701 115.700 0.022 0.000 2.561 281 S HA 0.025 4.546 4.470 0.085 0.000 0.225 281 S C 1.673 176.284 174.600 0.018 0.000 0.977 281 S CA 0.186 58.396 58.200 0.017 0.000 0.926 281 S CB -1.135 62.072 63.200 0.012 0.000 0.769 281 S HN 0.130 nan 8.310 nan 0.000 0.533 282 L N 1.435 122.672 121.223 0.023 0.000 2.628 282 L HA 0.356 4.747 4.340 0.085 0.000 0.229 282 L C 1.288 178.174 176.870 0.026 0.000 1.137 282 L CA -0.276 54.579 54.840 0.025 0.000 0.909 282 L CB -0.397 41.681 42.059 0.032 0.000 1.137 282 L HN 0.400 nan 8.230 nan 0.000 0.470 283 G N 0.013 108.828 108.800 0.024 0.000 2.406 283 G HA2 0.054 4.065 3.960 0.085 0.000 0.251 283 G HA3 0.054 4.065 3.960 0.085 0.000 0.251 283 G C 0.664 175.574 174.900 0.017 0.000 1.271 283 G CA -0.264 44.850 45.100 0.023 0.000 0.859 283 G HN 0.101 nan 8.290 nan 0.000 0.540 284 K N 0.205 120.614 120.400 0.014 0.000 2.155 284 K HA -0.002 4.369 4.320 0.085 0.000 0.203 284 K C 1.227 177.832 176.600 0.008 0.000 1.052 284 K CA 1.476 57.769 56.287 0.010 0.000 0.948 284 K CB 0.100 32.605 32.500 0.007 0.000 0.728 284 K HN 0.690 nan 8.250 nan 0.000 0.448 285 T N -4.125 110.435 114.554 0.009 0.000 2.838 285 T HA 0.305 4.706 4.350 0.085 0.000 0.292 285 T C -2.470 172.236 174.700 0.010 0.000 1.113 285 T CA -1.655 60.449 62.100 0.008 0.000 1.008 285 T CB 1.629 70.500 68.868 0.004 0.000 1.259 285 T HN -0.281 nan 8.240 nan 0.000 0.520 286 P HA -0.000 nan 4.420 nan 0.000 0.221 286 P C 1.270 178.578 177.300 0.013 0.000 1.150 286 P CA 0.894 64.001 63.100 0.011 0.000 0.800 286 P CB 0.082 31.787 31.700 0.009 0.000 0.787 287 E N 0.367 120.574 120.200 0.011 0.000 2.285 287 E HA -0.140 4.261 4.350 0.085 0.000 0.194 287 E C 1.659 178.270 176.600 0.018 0.000 0.997 287 E CA 1.189 57.597 56.400 0.013 0.000 0.845 287 E CB -1.044 28.660 29.700 0.007 0.000 0.782 287 E HN 0.210 nan 8.360 nan 0.000 0.491 288 E N 0.311 120.521 120.200 0.017 0.000 2.150 288 E HA -0.093 4.308 4.350 0.085 0.000 0.193 288 E C 1.949 178.569 176.600 0.034 0.000 0.985 288 E CA 1.231 57.645 56.400 0.023 0.000 0.814 288 E CB 0.134 29.845 29.700 0.018 0.000 0.752 288 E HN 0.213 nan 8.360 nan 0.000 0.466 289 V N 0.792 120.724 119.914 0.030 0.000 2.358 289 V HA -0.222 3.949 4.120 0.085 0.000 0.246 289 V C 2.307 178.424 176.094 0.038 0.000 1.047 289 V CA 1.943 64.264 62.300 0.034 0.000 1.035 289 V CB -0.623 31.216 31.823 0.027 0.000 0.658 289 V HN 0.286 nan 8.190 nan 0.000 0.452 290 T N -0.512 114.062 114.554 0.034 0.000 2.746 290 T HA -0.208 4.193 4.350 0.085 0.000 0.267 290 T C 2.096 176.826 174.700 0.050 0.000 1.039 290 T CA 1.680 63.801 62.100 0.035 0.000 1.142 290 T CB -0.240 68.643 68.868 0.026 0.000 0.866 290 T HN 0.361 nan 8.240 nan 0.000 0.444 291 R N 0.252 120.786 120.500 0.056 0.000 2.092 291 R HA -0.093 4.297 4.340 0.085 0.000 0.231 291 R C 2.313 178.685 176.300 0.120 0.000 1.119 291 R CA 1.529 57.680 56.100 0.085 0.000 0.970 291 R CB -0.374 29.970 30.300 0.074 0.000 0.864 291 R HN 0.303 nan 8.270 nan 0.000 0.440 292 T N 0.434 115.047 114.554 0.097 0.000 2.668 292 T HA -0.083 4.318 4.350 0.085 0.000 0.262 292 T C 1.866 176.618 174.700 0.086 0.000 1.045 292 T CA 1.553 63.715 62.100 0.104 0.000 1.152 292 T CB -0.193 68.723 68.868 0.081 0.000 0.864 292 T HN 0.031 nan 8.240 nan 0.000 0.419 293 V N 2.810 122.762 119.914 0.063 0.000 2.332 293 V HA -0.198 3.973 4.120 0.085 0.000 0.248 293 V C 2.442 178.564 176.094 0.047 0.000 1.055 293 V CA 1.555 63.882 62.300 0.046 0.000 1.038 293 V CB -0.733 31.111 31.823 0.037 0.000 0.651 293 V HN 0.431 nan 8.190 nan 0.000 0.450 294 N N 0.152 118.890 118.700 0.064 0.000 2.166 294 N HA -0.140 4.651 4.740 0.085 0.000 0.186 294 N C 1.923 177.494 175.510 0.102 0.000 1.019 294 N CA 1.960 55.053 53.050 0.072 0.000 0.856 294 N CB -0.561 37.972 38.487 0.077 0.000 0.993 294 N HN 0.476 nan 8.380 nan 0.000 0.426 295 T N 0.881 115.525 114.554 0.149 0.000 2.821 295 T HA 0.006 4.406 4.350 0.085 0.000 0.267 295 T C 1.962 176.646 174.700 -0.026 0.000 1.046 295 T CA 1.146 63.348 62.100 0.170 0.000 1.139 295 T CB -0.226 68.797 68.868 0.259 0.000 0.871 295 T HN 0.324 nan 8.240 nan 0.000 0.454 296 A N 0.985 123.795 122.820 -0.018 0.000 1.877 296 A HA -0.055 4.315 4.320 0.085 0.000 0.216 296 A C 2.565 180.081 177.584 -0.113 0.000 1.186 296 A CA 1.364 53.347 52.037 -0.090 0.000 0.620 296 A CB -1.034 17.947 19.000 -0.032 0.000 0.822 296 A HN 0.347 nan 8.150 nan 0.000 0.443 297 V N -0.128 119.757 119.914 -0.049 0.000 2.295 297 V HA -0.250 3.921 4.120 0.085 0.000 0.246 297 V C 3.075 179.128 176.094 -0.068 0.000 1.049 297 V CA 1.934 64.210 62.300 -0.040 0.000 1.024 297 V CB -1.244 30.577 31.823 -0.004 0.000 0.648 297 V HN 0.627 nan 8.190 nan 0.000 0.447 298 A N -0.189 122.592 122.820 -0.064 0.000 1.908 298 A HA -0.213 4.158 4.320 0.085 0.000 0.218 298 A C 2.184 179.646 177.584 -0.203 0.000 1.181 298 A CA 2.081 54.064 52.037 -0.090 0.000 0.627 298 A CB -0.578 18.408 19.000 -0.024 0.000 0.818 298 A HN 0.514 nan 8.150 nan 0.000 0.445 299 I N -0.547 119.841 120.570 -0.303 0.000 2.394 299 I HA -0.180 4.040 4.170 0.085 0.000 0.251 299 I C 2.404 178.296 176.117 -0.375 0.000 1.136 299 I CA 1.539 62.586 61.300 -0.422 0.000 1.425 299 I CB -0.431 37.157 38.000 -0.686 0.000 1.079 299 I HN 0.290 nan 8.210 nan 0.000 0.425 300 T N 1.303 115.692 114.554 -0.275 0.000 2.737 300 T HA -0.086 4.315 4.350 0.085 0.000 0.265 300 T C 1.939 176.566 174.700 -0.121 0.000 1.038 300 T CA 1.095 63.080 62.100 -0.191 0.000 1.144 300 T CB -0.259 68.584 68.868 -0.042 0.000 0.866 300 T HN 0.248 nan 8.240 nan 0.000 0.434 301 L N 0.781 121.967 121.223 -0.062 0.000 2.191 301 L HA -0.033 4.358 4.340 0.085 0.000 0.212 301 L C 2.901 179.693 176.870 -0.131 0.000 1.103 301 L CA 0.950 55.779 54.840 -0.019 0.000 0.769 301 L CB -0.601 41.439 42.059 -0.031 0.000 0.908 301 L HN 0.254 nan 8.230 nan 0.000 0.438 302 A N -1.306 121.388 122.820 -0.211 0.000 2.016 302 A HA -0.131 4.240 4.320 0.085 0.000 0.217 302 A C 2.262 179.657 177.584 -0.315 0.000 1.162 302 A CA 0.943 52.825 52.037 -0.257 0.000 0.662 302 A CB -0.793 18.071 19.000 -0.227 0.000 0.812 302 A HN 0.506 nan 8.150 nan 0.000 0.450 303 C N -1.594 117.458 119.300 -0.413 0.000 2.456 303 C HA 0.083 4.594 4.460 0.085 0.000 0.279 303 C C 0.932 175.573 174.990 -0.582 0.000 1.427 303 C CA 0.334 59.018 59.018 -0.557 0.000 1.778 303 C CB -1.572 25.637 27.740 -0.885 0.000 1.842 303 C HN 0.577 nan 8.230 nan 0.000 0.531 304 F N -0.043 119.837 119.950 -0.117 0.000 2.791 304 F HA 0.456 5.035 4.527 0.087 0.000 0.308 304 F C 1.459 176.979 175.800 -0.467 0.000 1.138 304 F CA 0.347 58.283 58.000 -0.107 0.000 1.294 304 F CB -0.295 38.670 39.000 -0.057 0.000 0.975 304 F HN 0.215 nan 8.300 nan 0.000 0.512 305 G N -0.082 108.049 108.800 -1.115 0.000 2.391 305 G HA2 -0.226 3.785 3.960 0.085 0.000 0.204 305 G HA3 -0.226 3.785 3.960 0.085 0.000 0.204 305 G C 0.109 174.646 174.900 -0.605 0.000 1.012 305 G CA -0.543 43.784 45.100 -1.287 0.000 0.651 305 G HN 0.188 nan 8.290 nan 0.000 0.494 306 L N 2.169 123.184 121.223 -0.348 0.000 2.654 306 L HA 0.470 4.861 4.340 0.085 0.000 0.271 306 L C 0.766 177.525 176.870 -0.185 0.000 1.169 306 L CA 0.475 55.197 54.840 -0.198 0.000 0.947 306 L CB 0.344 42.326 42.059 -0.129 0.000 1.232 306 L HN 0.579 nan 8.230 nan 0.000 0.486 307 A N 5.342 128.085 122.820 -0.128 0.000 2.337 307 A HA 0.468 4.838 4.320 0.085 0.000 0.329 307 A C 0.863 178.424 177.584 -0.039 0.000 1.146 307 A CA -0.701 51.289 52.037 -0.079 0.000 0.800 307 A CB 1.210 20.180 19.000 -0.050 0.000 1.220 307 A HN 0.881 nan 8.150 nan 0.000 0.472 308 R N 0.597 121.085 120.500 -0.019 0.000 2.120 308 R HA -0.155 4.235 4.340 0.085 0.000 0.234 308 R C 1.727 178.031 176.300 0.007 0.000 1.123 308 R CA 1.919 58.020 56.100 0.002 0.000 0.975 308 R CB -0.017 30.296 30.300 0.021 0.000 0.866 308 R HN 0.973 nan 8.270 nan 0.000 0.446 309 E N -0.201 120.006 120.200 0.011 0.000 2.268 309 E HA 0.014 4.415 4.350 0.085 0.000 0.195 309 E C 0.600 177.204 176.600 0.007 0.000 0.995 309 E CA 0.705 57.114 56.400 0.014 0.000 0.836 309 E CB 0.210 29.924 29.700 0.024 0.000 0.763 309 E HN 0.244 nan 8.360 nan 0.000 0.491 310 G N -0.223 108.578 108.800 0.002 0.000 2.334 310 G HA2 0.085 4.096 3.960 0.085 0.000 0.566 310 G HA3 0.085 4.096 3.960 0.085 0.000 0.566 310 G C -1.784 173.124 174.900 0.013 0.000 1.413 310 G CA -0.599 44.501 45.100 -0.000 0.000 0.993 310 G HN 0.156 nan 8.290 nan 0.000 0.642 311 N N 0.252 118.959 118.700 0.012 0.000 2.264 311 N HA 0.736 5.526 4.740 0.085 0.000 0.288 311 N C -0.757 174.786 175.510 0.055 0.000 1.094 311 N CA -0.845 52.213 53.050 0.013 0.000 0.817 311 N CB 1.816 40.288 38.487 -0.023 0.000 1.604 311 N HN 0.890 nan 8.380 nan 0.000 0.473 312 H N -0.911 118.147 119.070 -0.020 0.000 3.012 312 H HA 0.462 5.068 4.556 0.084 0.000 0.367 312 H C -1.269 174.159 175.328 0.166 0.000 1.211 312 H CA -0.769 55.285 56.048 0.010 0.000 1.139 312 H CB 1.179 30.837 29.762 -0.173 0.000 1.838 312 H HN 0.330 nan 8.280 nan 0.000 0.550 313 K N 1.714 122.309 120.400 0.325 0.000 2.138 313 K HA 0.244 4.615 4.320 0.085 0.000 0.251 313 K C -2.425 174.273 176.600 0.163 0.000 1.015 313 K CA -1.646 54.731 56.287 0.151 0.000 0.917 313 K CB 0.297 32.882 32.500 0.143 0.000 1.021 313 K HN 0.340 nan 8.250 nan 0.000 0.485 314 P HA 0.161 nan 4.420 nan 0.000 0.249 314 P C -0.939 176.399 177.300 0.064 0.000 1.737 314 P CA 0.514 63.654 63.100 0.067 0.000 1.128 314 P CB -0.056 31.657 31.700 0.022 0.000 1.942 315 I N 0.303 120.933 120.570 0.099 0.000 3.066 315 I HA 0.292 4.513 4.170 0.085 0.000 0.307 315 I C -1.183 174.914 176.117 -0.033 0.000 1.366 315 I CA -0.994 60.282 61.300 -0.039 0.000 0.972 315 I CB 2.737 40.616 38.000 -0.201 0.000 1.307 315 I HN -0.212 nan 8.210 nan 0.000 0.470 316 D N 3.336 123.691 120.400 -0.075 0.000 2.494 316 D HA 0.160 4.850 4.640 0.085 0.000 0.217 316 D C 0.463 176.726 176.300 -0.061 0.000 1.153 316 D CA 0.206 54.194 54.000 -0.020 0.000 0.954 316 D CB 0.122 40.918 40.800 -0.006 0.000 1.034 316 D HN 0.340 nan 8.370 nan 0.000 0.518 317 Y N 1.612 121.912 120.300 -0.001 0.000 2.446 317 Y HA -0.118 4.484 4.550 0.086 0.000 0.287 317 Y C 1.289 177.180 175.900 -0.014 0.000 1.159 317 Y CA 0.740 58.834 58.100 -0.009 0.000 1.297 317 Y CB 0.077 38.518 38.460 -0.032 0.000 0.974 317 Y HN 0.324 nan 8.280 nan 0.000 0.557 318 L N 0.000 121.284 121.223 0.102 0.000 2.949 318 L HA 0.000 4.391 4.340 0.085 0.000 0.249 318 L CA 0.000 54.874 54.840 0.057 0.000 0.813 318 L CB 0.000 42.083 42.059 0.040 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502