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_F 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 DTGQIVLIEG 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 0.000 174.638 174.600 0.064 0.000 1.055 1 S CA 0.000 58.229 58.200 0.048 0.000 1.107 1 S CB 0.000 63.228 63.200 0.046 0.000 0.593 2 L N 3.864 125.134 121.223 0.079 0.000 2.313 2 L HA 0.579 0.129 4.340 -7.984 0.000 0.283 2 L C -0.166 176.775 176.870 0.119 0.000 1.013 2 L CA -0.703 54.201 54.840 0.107 0.000 0.816 2 L CB 1.801 43.933 42.059 0.122 0.000 1.236 2 L HN 0.545 nan 8.230 nan 0.000 0.419 3 K N 4.458 124.930 120.400 0.119 0.000 2.227 3 K HA 0.612 0.141 4.320 -7.984 0.000 0.280 3 K C -0.915 175.769 176.600 0.139 0.000 1.041 3 K CA -0.300 56.054 56.287 0.112 0.000 0.905 3 K CB 1.619 34.173 32.500 0.090 0.000 1.068 3 K HN 0.418 nan 8.250 nan 0.000 0.470 4 I N 2.667 123.317 120.570 0.133 0.000 2.465 4 I HA 0.289 -0.332 4.170 -7.984 0.000 0.291 4 I C -0.497 175.679 176.117 0.098 0.000 1.014 4 I CA -0.793 60.594 61.300 0.145 0.000 1.093 4 I CB 1.747 39.847 38.000 0.166 0.000 1.267 4 I HN 0.606 nan 8.210 nan 0.000 0.431 5 C N 4.838 124.193 119.300 0.090 0.000 2.562 5 C HA 0.754 0.424 4.460 -7.984 0.000 0.332 5 C C -0.151 174.867 174.990 0.046 0.000 1.201 5 C CA -0.629 58.423 59.018 0.058 0.000 1.803 5 C CB 1.951 29.715 27.740 0.040 0.000 2.328 5 C HN 0.449 nan 8.230 nan 0.000 0.500 6 V N 2.634 122.560 119.914 0.021 0.000 2.483 6 V HA 0.471 -0.199 4.120 -7.984 0.000 0.297 6 V C -0.512 175.576 176.094 -0.011 0.000 1.027 6 V CA -0.175 62.123 62.300 -0.002 0.000 0.855 6 V CB 1.426 33.226 31.823 -0.039 0.000 0.995 6 V HN 0.680 nan 8.190 nan 0.000 0.424 7 I N 4.513 125.070 120.570 -0.022 0.000 2.330 7 I HA 0.772 0.151 4.170 -7.984 0.000 0.289 7 I C 0.746 176.829 176.117 -0.057 0.000 1.001 7 I CA 0.070 61.344 61.300 -0.043 0.000 1.193 7 I CB 1.350 39.282 38.000 -0.113 0.000 1.345 7 I HN 0.917 nan 8.210 nan 0.000 0.461 8 G N 3.942 112.713 108.800 -0.048 0.000 2.663 8 G HA2 -0.133 -0.963 3.960 -7.984 0.000 0.686 8 G HA3 -0.133 -0.963 3.960 -7.984 0.000 0.686 8 G C -0.136 174.733 174.900 -0.051 0.000 1.288 8 G CA -0.122 44.956 45.100 -0.037 0.000 0.836 8 G HN 0.592 nan 8.290 nan 0.000 0.584 9 S N -1.132 114.565 115.700 -0.004 0.000 3.053 9 S HA 0.458 0.138 4.470 -7.984 0.000 0.255 9 S C 1.233 175.963 174.600 0.217 0.000 0.976 9 S CA 0.972 59.168 58.200 -0.006 0.000 1.159 9 S CB -0.070 63.071 63.200 -0.098 0.000 1.110 9 S HN 1.234 nan 8.310 nan 0.000 0.633 10 S N 0.781 116.622 115.700 0.235 0.000 2.568 10 S HA 0.496 0.176 4.470 -7.984 0.000 0.232 10 S C 0.668 175.509 174.600 0.402 0.000 0.975 10 S CA -0.021 58.371 58.200 0.319 0.000 0.949 10 S CB 0.958 64.373 63.200 0.359 0.000 0.829 10 S HN 0.642 nan 8.310 nan 0.000 0.479 11 G N 0.157 109.157 108.800 0.334 0.000 3.166 11 G HA2 0.466 -0.364 3.960 -7.984 0.000 0.267 11 G HA3 0.466 -0.364 3.960 -7.984 0.000 0.267 11 G C -1.403 173.494 174.900 -0.004 0.000 1.256 11 G CA -0.759 44.504 45.100 0.272 0.000 0.859 11 G HN 0.346 nan 8.290 nan 0.000 0.590 12 H N 1.022 120.117 119.070 0.043 0.000 2.638 12 H HA 0.203 -0.023 4.556 -7.970 0.000 0.232 12 H C 1.284 176.467 175.328 -0.242 0.000 1.756 12 H CA -0.472 55.430 56.048 -0.243 0.000 1.234 12 H CB -0.608 28.988 29.762 -0.277 0.000 1.616 12 H HN 0.420 nan 8.280 nan 0.000 0.510 13 F N -0.572 119.384 119.950 0.011 0.000 2.250 13 F HA -0.137 -0.397 4.527 -7.978 0.000 0.301 13 F C 1.902 177.693 175.800 -0.015 0.000 1.077 13 F CA 0.697 58.697 58.000 -0.000 0.000 1.348 13 F CB -0.257 38.728 39.000 -0.025 0.000 1.040 13 F HN 0.089 nan 8.300 nan 0.000 0.509 14 R N -0.526 119.652 120.500 -0.537 0.000 2.159 14 R HA -0.189 -0.640 4.340 -7.984 0.000 0.237 14 R C 1.928 178.182 176.300 -0.077 0.000 1.131 14 R CA 1.602 57.530 56.100 -0.287 0.000 0.982 14 R CB -0.734 29.296 30.300 -0.450 0.000 0.868 14 R HN 0.336 nan 8.270 nan 0.000 0.453 15 Y N 0.234 120.537 120.300 0.005 0.000 2.207 15 Y HA -0.221 -0.464 4.550 -7.989 0.000 0.287 15 Y C 2.458 178.369 175.900 0.018 0.000 1.156 15 Y CA 1.065 59.217 58.100 0.087 0.000 1.182 15 Y CB -0.666 37.928 38.460 0.224 0.000 0.979 15 Y HN 0.108 nan 8.280 nan 0.000 0.521 16 A N -0.206 122.633 122.820 0.031 0.000 1.872 16 A HA -0.080 -0.550 4.320 -7.984 0.000 0.214 16 A C 2.289 179.680 177.584 -0.322 0.000 1.187 16 A CA 1.272 52.922 52.037 -0.646 0.000 0.614 16 A CB -1.033 17.471 19.000 -0.826 0.000 0.826 16 A HN 0.422 nan 8.150 nan 0.000 0.442 17 L N -0.623 120.553 121.223 -0.078 0.000 2.083 17 L HA -0.190 -0.640 4.340 -7.984 0.000 0.209 17 L C 2.214 179.109 176.870 0.042 0.000 1.083 17 L CA 1.606 56.452 54.840 0.010 0.000 0.752 17 L CB -0.630 41.480 42.059 0.086 0.000 0.899 17 L HN 0.437 nan 8.230 nan 0.000 0.433 18 E N -0.251 119.983 120.200 0.056 0.000 2.511 18 E HA -0.033 -0.473 4.350 -7.984 0.000 0.196 18 E C 1.718 178.382 176.600 0.107 0.000 1.066 18 E CA 0.438 56.885 56.400 0.079 0.000 0.871 18 E CB 0.117 29.866 29.700 0.082 0.000 0.863 18 E HN 0.490 nan 8.360 nan 0.000 0.520 19 G N 0.260 109.149 108.800 0.148 0.000 3.192 19 G HA2 0.173 -0.657 3.960 -7.984 0.000 0.239 19 G HA3 0.173 -0.657 3.960 -7.984 0.000 0.239 19 G C 0.389 175.445 174.900 0.260 0.000 1.084 19 G CA -0.364 44.867 45.100 0.220 0.000 0.784 19 G HN -0.013 nan 8.290 nan 0.000 0.540 20 L N 1.506 122.854 121.223 0.210 0.000 2.467 20 L HA 0.373 -0.078 4.340 -7.984 0.000 0.270 20 L C 0.259 177.203 176.870 0.123 0.000 1.205 20 L CA -0.228 54.728 54.840 0.194 0.000 0.828 20 L CB 0.730 42.868 42.059 0.132 0.000 1.101 20 L HN 0.338 nan 8.230 nan 0.000 0.479 21 D N -1.427 119.036 120.400 0.105 0.000 2.636 21 D HA 0.177 0.026 4.640 -7.984 0.000 0.275 21 D C 0.367 176.702 176.300 0.060 0.000 1.130 21 D CA -0.762 53.278 54.000 0.066 0.000 1.031 21 D CB 0.821 41.648 40.800 0.044 0.000 1.451 21 D HN 0.401 nan 8.370 nan 0.000 0.505 22 E N -0.950 119.277 120.200 0.044 0.000 2.187 22 E HA -0.196 -0.636 4.350 -7.984 0.000 0.199 22 E C 0.720 177.345 176.600 0.041 0.000 1.004 22 E CA 1.407 57.831 56.400 0.039 0.000 0.813 22 E CB 0.097 29.814 29.700 0.029 0.000 0.736 22 E HN 0.387 nan 8.360 nan 0.000 0.468 23 E N -0.864 119.361 120.200 0.041 0.000 2.419 23 E HA 0.100 -0.340 4.350 -7.984 0.000 0.190 23 E C -0.546 176.091 176.600 0.061 0.000 1.040 23 E CA -0.005 56.421 56.400 0.043 0.000 0.900 23 E CB -0.019 29.699 29.700 0.030 0.000 1.054 23 E HN 0.165 nan 8.360 nan 0.000 0.462 24 C N 0.840 120.187 119.300 0.077 0.000 2.507 24 C HA 0.729 0.399 4.460 -7.984 0.000 0.319 24 C C 0.330 175.377 174.990 0.094 0.000 1.208 24 C CA -0.997 58.086 59.018 0.108 0.000 1.619 24 C CB 1.251 29.085 27.740 0.156 0.000 2.230 24 C HN 0.292 nan 8.230 nan 0.000 0.492 25 S N 1.204 116.962 115.700 0.097 0.000 2.540 25 S HA 0.701 0.380 4.470 -7.984 0.000 0.275 25 S C -1.165 173.485 174.600 0.084 0.000 1.123 25 S CA -0.573 57.675 58.200 0.080 0.000 0.907 25 S CB 0.681 63.919 63.200 0.064 0.000 1.081 25 S HN 0.607 nan 8.310 nan 0.000 0.476 26 I N 3.404 124.015 120.570 0.068 0.000 2.308 26 I HA 0.186 -0.435 4.170 -7.984 0.000 0.293 26 I C 1.614 177.765 176.117 0.058 0.000 1.078 26 I CA -0.305 61.031 61.300 0.059 0.000 1.292 26 I CB 1.147 39.169 38.000 0.036 0.000 1.423 26 I HN 1.033 nan 8.210 nan 0.000 0.493 27 T N 1.300 115.895 114.554 0.070 0.000 3.037 27 T HA 0.259 -0.181 4.350 -7.984 0.000 0.251 27 T C 0.687 175.449 174.700 0.104 0.000 1.079 27 T CA 0.055 62.202 62.100 0.077 0.000 1.067 27 T CB 0.395 69.311 68.868 0.079 0.000 0.948 27 T HN 0.641 nan 8.240 nan 0.000 0.496 28 G N 1.105 109.965 108.800 0.100 0.000 2.720 28 G HA2 0.633 -0.197 3.960 -7.984 0.000 0.295 28 G HA3 0.633 -0.197 3.960 -7.984 0.000 0.295 28 G C -1.548 173.408 174.900 0.094 0.000 1.437 28 G CA -1.117 44.072 45.100 0.149 0.000 0.886 28 G HN 0.720 nan 8.290 nan 0.000 0.509 29 I N -1.757 118.885 120.570 0.120 0.000 2.865 29 I HA 0.976 0.356 4.170 -7.984 0.000 0.302 29 I C -0.385 175.787 176.117 0.092 0.000 1.140 29 I CA -1.369 59.964 61.300 0.056 0.000 1.021 29 I CB 2.425 40.419 38.000 -0.010 0.000 1.233 29 I HN 1.034 nan 8.210 nan 0.000 0.427 30 A N 4.167 127.018 122.820 0.050 0.000 2.604 30 A HA 0.924 0.453 4.320 -7.984 0.000 0.295 30 A C -3.117 174.491 177.584 0.040 0.000 1.067 30 A CA -1.337 50.739 52.037 0.065 0.000 0.683 30 A CB 1.703 20.758 19.000 0.092 0.000 1.281 30 A HN 0.579 nan 8.150 nan 0.000 0.407 31 P HA 0.303 nan 4.420 nan 0.000 0.276 31 P C 0.704 178.064 177.300 0.101 0.000 1.252 31 P CA 0.275 63.399 63.100 0.040 0.000 0.802 31 P CB 1.240 32.961 31.700 0.034 0.000 1.035 32 G N 0.408 109.233 108.800 0.041 0.000 2.453 32 G HA2 0.160 -0.670 3.960 -7.984 0.000 0.215 32 G HA3 0.160 -0.670 3.960 -7.984 0.000 0.215 32 G C 0.350 175.350 174.900 0.167 0.000 1.147 32 G CA 0.456 45.575 45.100 0.032 0.000 0.802 32 G HN 0.563 nan 8.290 nan 0.000 0.535 33 V N -3.745 116.228 119.914 0.097 0.000 2.914 33 V HA 0.581 -0.090 4.120 -7.984 0.000 0.314 33 V C -2.065 174.087 176.094 0.096 0.000 1.084 33 V CA -2.189 60.180 62.300 0.115 0.000 0.963 33 V CB 1.953 33.802 31.823 0.043 0.000 1.025 33 V HN -0.088 nan 8.190 nan 0.000 0.432 34 P HA -0.144 nan 4.420 nan 0.000 0.217 34 P C 1.171 178.496 177.300 0.041 0.000 1.148 34 P CA 1.724 64.865 63.100 0.068 0.000 0.828 34 P CB 0.182 31.925 31.700 0.071 0.000 0.783 35 E N 0.051 120.275 120.200 0.040 0.000 2.479 35 E HA -0.055 -0.495 4.350 -7.984 0.000 0.193 35 E C 0.476 177.094 176.600 0.030 0.000 1.049 35 E CA 0.092 56.510 56.400 0.028 0.000 0.870 35 E CB -0.624 29.092 29.700 0.028 0.000 0.944 35 E HN 0.323 nan 8.360 nan 0.000 0.492 36 E N 2.060 122.280 120.200 0.033 0.000 2.480 36 E HA -0.073 -0.513 4.350 -7.984 0.000 0.258 36 E C -0.518 176.097 176.600 0.025 0.000 0.984 36 E CA -0.219 56.203 56.400 0.037 0.000 0.930 36 E CB 0.403 30.115 29.700 0.020 0.000 0.936 36 E HN -0.042 nan 8.360 nan 0.000 0.466 37 D N 4.750 125.168 120.400 0.030 0.000 2.358 37 D HA -0.009 -0.159 4.640 -7.984 0.000 0.258 37 D C 0.383 176.684 176.300 0.001 0.000 1.223 37 D CA 0.173 54.179 54.000 0.010 0.000 0.886 37 D CB 0.691 41.495 40.800 0.006 0.000 1.120 37 D HN 0.511 nan 8.370 nan 0.000 0.482 38 L N 2.899 124.109 121.223 -0.022 0.000 2.640 38 L HA 0.009 -0.442 4.340 -7.984 0.000 0.230 38 L C 2.025 178.853 176.870 -0.070 0.000 1.123 38 L CA -0.127 54.680 54.840 -0.056 0.000 0.900 38 L CB -0.064 41.958 42.059 -0.063 0.000 1.146 38 L HN 0.333 nan 8.230 nan 0.000 0.484 39 S N 0.766 116.444 115.700 -0.037 0.000 2.380 39 S HA -0.290 -0.611 4.470 -7.984 0.000 0.229 39 S C 1.851 176.437 174.600 -0.023 0.000 1.050 39 S CA 1.617 59.800 58.200 -0.028 0.000 1.100 39 S CB -0.236 62.957 63.200 -0.011 0.000 0.984 39 S HN 0.426 nan 8.310 nan 0.000 0.434 40 K N 0.634 121.042 120.400 0.013 0.000 2.009 40 K HA -0.096 -0.566 4.320 -7.984 0.000 0.210 40 K C 2.236 178.852 176.600 0.026 0.000 1.049 40 K CA 1.427 57.779 56.287 0.108 0.000 0.929 40 K CB -0.521 32.140 32.500 0.267 0.000 0.714 40 K HN 0.211 nan 8.250 nan 0.000 0.440 41 L N 2.009 123.018 121.223 -0.356 0.000 2.012 41 L HA -0.208 -0.658 4.340 -7.984 0.000 0.210 41 L C 1.859 178.551 176.870 -0.298 0.000 1.073 41 L CA 1.852 56.233 54.840 -0.766 0.000 0.748 41 L CB -0.332 41.202 42.059 -0.875 0.000 0.891 41 L HN 0.158 nan 8.230 nan 0.000 0.431 42 E N -0.574 119.519 120.200 -0.177 0.000 2.077 42 E HA -0.253 -0.693 4.350 -7.984 0.000 0.193 42 E C 2.196 178.767 176.600 -0.047 0.000 0.989 42 E CA 1.337 57.680 56.400 -0.095 0.000 0.800 42 E CB -0.141 29.517 29.700 -0.071 0.000 0.746 42 E HN 0.457 nan 8.360 nan 0.000 0.452 43 K N 0.408 120.794 120.400 -0.024 0.000 2.020 43 K HA -0.217 -0.688 4.320 -7.984 0.000 0.212 43 K C 2.146 178.763 176.600 0.028 0.000 1.050 43 K CA 1.502 57.795 56.287 0.010 0.000 0.929 43 K CB -0.177 32.341 32.500 0.030 0.000 0.714 43 K HN 0.087 nan 8.250 nan 0.000 0.443 44 A N 1.278 124.133 122.820 0.058 0.000 1.929 44 A HA -0.105 -0.575 4.320 -7.984 0.000 0.216 44 A C 2.113 179.729 177.584 0.054 0.000 1.176 44 A CA 1.425 53.520 52.037 0.096 0.000 0.628 44 A CB -0.678 18.466 19.000 0.239 0.000 0.816 44 A HN 0.466 nan 8.150 nan 0.000 0.444 45 I N -1.023 119.555 120.570 0.013 0.000 2.252 45 I HA -0.185 -0.806 4.170 -7.984 0.000 0.245 45 I C 2.423 178.544 176.117 0.006 0.000 1.102 45 I CA 1.985 63.286 61.300 0.002 0.000 1.385 45 I CB -0.767 37.215 38.000 -0.030 0.000 1.064 45 I HN 0.288 nan 8.210 nan 0.000 0.414 46 S N 0.695 116.395 115.700 -0.000 0.000 2.356 46 S HA -0.111 -0.432 4.470 -7.984 0.000 0.223 46 S C 1.042 175.648 174.600 0.010 0.000 1.032 46 S CA 0.408 58.609 58.200 0.002 0.000 1.005 46 S CB -0.953 62.245 63.200 -0.004 0.000 0.867 46 S HN 0.622 nan 8.310 nan 0.000 0.449 50 I N -1.463 119.116 120.570 0.016 0.000 2.440 50 I HA 0.506 -0.115 4.170 -7.984 0.000 0.294 50 I C -0.488 175.634 176.117 0.008 0.000 0.995 50 I CA -0.222 61.088 61.300 0.016 0.000 1.306 50 I CB 1.675 39.689 38.000 0.023 0.000 1.407 50 I HN -0.050 nan 8.210 nan 0.000 0.501 51 K N 7.338 127.744 120.400 0.009 0.000 2.624 51 K HA 0.503 0.032 4.320 -7.984 0.000 0.200 51 K C -2.457 174.145 176.600 0.004 0.000 1.036 51 K CA -1.349 54.938 56.287 0.001 0.000 1.029 51 K CB 0.730 33.228 32.500 -0.003 0.000 1.317 51 K HN 0.595 nan 8.250 nan 0.000 0.555 52 P HA 0.168 nan 4.420 nan 0.000 0.278 52 P C -0.969 176.338 177.300 0.011 0.000 1.258 52 P CA -0.652 62.463 63.100 0.024 0.000 0.811 52 P CB 0.946 32.665 31.700 0.033 0.000 1.063 53 K N 1.341 121.758 120.400 0.028 0.000 2.368 53 K HA 0.093 -0.377 4.320 -7.984 0.000 0.282 53 K C 0.140 176.727 176.600 -0.022 0.000 1.035 53 K CA -0.173 56.086 56.287 -0.047 0.000 0.973 53 K CB 0.424 32.867 32.500 -0.096 0.000 0.957 53 K HN 0.362 nan 8.250 nan 0.000 0.474 54 K N 3.912 124.243 120.400 -0.115 0.000 2.211 54 K HA 0.155 -0.315 4.320 -7.984 0.000 0.275 54 K C -1.340 175.157 176.600 -0.172 0.000 1.024 54 K CA -0.453 55.799 56.287 -0.058 0.000 0.887 54 K CB 0.504 32.968 32.500 -0.061 0.000 1.084 54 K HN 0.345 nan 8.250 nan 0.000 0.463 55 Y N 2.277 122.531 120.300 -0.077 0.000 2.420 55 Y HA 0.205 -0.035 4.550 -7.984 0.000 0.334 55 Y C 1.182 177.002 175.900 -0.135 0.000 1.094 55 Y CA -0.733 57.298 58.100 -0.115 0.000 1.126 55 Y CB 1.494 39.871 38.460 -0.139 0.000 1.217 55 Y HN 0.655 nan 8.280 nan 0.000 0.462 56 N N 0.822 119.507 118.700 -0.026 0.000 2.300 56 N HA -0.071 -0.122 4.740 -7.984 0.000 0.179 56 N C -0.638 174.737 175.510 -0.226 0.000 1.016 56 N CA 0.883 53.877 53.050 -0.094 0.000 0.876 56 N CB 0.044 38.471 38.487 -0.101 0.000 0.979 56 N HN 0.553 nan 8.380 nan 0.000 0.432 57 N N 1.321 119.764 118.700 -0.427 0.000 2.443 57 N HA 0.053 0.002 4.740 -7.984 0.000 0.269 57 N C 1.201 176.166 175.510 -0.909 0.000 0.985 57 N CA -0.517 51.861 53.050 -1.119 0.000 0.921 57 N CB 0.869 38.273 38.487 -1.805 0.000 1.195 57 N HN 0.289 nan 8.380 nan 0.000 0.492 58 W N 2.407 123.368 121.300 -0.565 0.000 2.342 58 W HA -0.187 -0.315 4.660 -7.980 0.000 0.297 58 W C 1.018 177.421 176.519 -0.194 0.000 1.213 58 W CA 0.603 57.800 57.345 -0.246 0.000 1.251 58 W CB -0.974 28.466 29.460 -0.034 0.000 1.136 58 W HN 0.688 nan 8.180 nan 0.000 0.526 59 W N 2.050 122.794 121.300 -0.926 0.000 2.363 59 W HA 0.099 -0.032 4.660 -7.985 0.000 0.296 59 W C 0.880 177.184 176.519 -0.359 0.000 1.212 59 W CA 1.074 57.928 57.345 -0.819 0.000 1.260 59 W CB -1.275 27.510 29.460 -1.125 0.000 1.131 59 W HN -0.148 nan 8.180 nan 0.000 0.530 63 E N 0.480 120.649 120.200 -0.052 0.000 2.077 63 E HA -0.238 -0.678 4.350 -7.984 0.000 0.193 63 E C 1.600 178.184 176.600 -0.026 0.000 0.989 63 E CA 1.780 58.167 56.400 -0.021 0.000 0.800 63 E CB 0.316 30.010 29.700 -0.010 0.000 0.746 63 E HN 0.302 nan 8.360 nan 0.000 0.452 64 K N -0.215 120.146 120.400 -0.065 0.000 2.137 64 K HA -0.018 -0.489 4.320 -7.984 0.000 0.202 64 K C 1.931 178.536 176.600 0.009 0.000 1.052 64 K CA 0.922 57.208 56.287 -0.003 0.000 0.961 64 K CB 0.348 32.897 32.500 0.081 0.000 0.741 64 K HN 0.019 nan 8.250 nan 0.000 0.452 65 E N 0.624 120.795 120.200 -0.049 0.000 2.276 65 E HA 0.001 -0.440 4.350 -7.984 0.000 0.193 65 E C -0.346 176.264 176.600 0.017 0.000 0.983 65 E CA 0.293 56.695 56.400 0.002 0.000 0.861 65 E CB 0.358 30.047 29.700 -0.018 0.000 0.817 65 E HN 0.055 nan 8.360 nan 0.000 0.485 66 K N 1.378 121.782 120.400 0.007 0.000 3.689 66 K HA -0.140 -0.610 4.320 -7.984 0.000 0.276 66 K C -2.366 174.260 176.600 0.042 0.000 0.932 66 K CA 0.436 56.739 56.287 0.026 0.000 0.758 66 K CB -1.742 30.775 32.500 0.028 0.000 1.500 66 K HN 0.274 nan 8.250 nan 0.000 0.448 67 P HA 0.071 nan 4.420 nan 0.000 0.272 67 P C 0.416 177.771 177.300 0.091 0.000 1.230 67 P CA -0.101 63.046 63.100 0.079 0.000 0.788 67 P CB 0.671 32.425 31.700 0.090 0.000 0.949 68 D N 0.577 121.051 120.400 0.123 0.000 2.234 68 D HA 0.081 -0.069 4.640 -7.984 0.000 0.205 68 D C 0.690 177.135 176.300 0.241 0.000 0.962 68 D CA 1.269 55.358 54.000 0.147 0.000 0.855 68 D CB 0.393 41.303 40.800 0.183 0.000 0.951 68 D HN 0.360 nan 8.370 nan 0.000 0.500 69 I N 0.830 121.563 120.570 0.272 0.000 2.656 69 I HA 0.202 -0.418 4.170 -7.984 0.000 0.292 69 I C -1.346 174.930 176.117 0.265 0.000 1.144 69 I CA -0.897 60.627 61.300 0.373 0.000 1.038 69 I CB 3.043 41.328 38.000 0.474 0.000 1.244 69 I HN -0.253 nan 8.210 nan 0.000 0.420 70 L N 7.298 128.678 121.223 0.262 0.000 2.333 70 L HA 0.592 0.141 4.340 -7.984 0.000 0.280 70 L C -0.901 176.066 176.870 0.161 0.000 1.004 70 L CA -0.513 54.429 54.840 0.169 0.000 0.820 70 L CB 1.813 43.949 42.059 0.128 0.000 1.247 70 L HN 0.296 nan 8.230 nan 0.000 0.416 71 V N 6.885 126.861 119.914 0.104 0.000 2.364 71 V HA 0.412 -0.259 4.120 -7.984 0.000 0.272 71 V C 0.146 176.254 176.094 0.024 0.000 1.036 71 V CA -0.232 62.117 62.300 0.083 0.000 0.880 71 V CB 1.052 32.905 31.823 0.049 0.000 0.991 71 V HN 0.553 nan 8.190 nan 0.000 0.460 72 I N 5.581 126.144 120.570 -0.011 0.000 2.354 72 I HA 0.442 -0.178 4.170 -7.984 0.000 0.286 72 I C -0.109 175.979 176.117 -0.048 0.000 1.007 72 I CA -0.277 60.988 61.300 -0.059 0.000 1.167 72 I CB 1.139 39.083 38.000 -0.093 0.000 1.320 72 I HN 0.873 nan 8.210 nan 0.000 0.458 73 N N 2.741 121.433 118.700 -0.014 0.000 2.751 73 N HA 0.258 0.208 4.740 -7.984 0.000 0.234 73 N C -0.758 174.790 175.510 0.063 0.000 1.403 73 N CA -0.567 52.519 53.050 0.059 0.000 0.747 73 N CB 1.358 39.929 38.487 0.140 0.000 1.326 73 N HN 0.443 nan 8.380 nan 0.000 0.532 74 T N -0.368 114.177 114.554 -0.015 0.000 2.619 74 T HA 0.392 -0.049 4.350 -7.984 0.000 0.244 74 T C -0.466 174.056 174.700 -0.297 0.000 0.893 74 T CA -0.441 61.589 62.100 -0.117 0.000 1.093 74 T CB 0.752 69.517 68.868 -0.170 0.000 1.567 74 T HN 0.101 nan 8.240 nan 0.000 0.549 75 V N 3.420 122.968 119.914 -0.610 0.000 2.644 75 V HA 0.007 -0.663 4.120 -7.984 0.000 0.305 75 V C 1.304 177.026 176.094 -0.621 0.000 1.053 75 V CA 0.442 61.994 62.300 -1.246 0.000 1.186 75 V CB -0.382 30.902 31.823 -0.898 0.000 0.895 75 V HN 0.704 nan 8.190 nan 0.000 0.490 76 F N 2.919 122.500 119.950 -0.615 0.000 2.095 76 F HA -0.193 -0.450 4.527 -7.975 0.000 0.298 76 F C 2.657 178.323 175.800 -0.223 0.000 1.104 76 F CA 1.692 59.517 58.000 -0.292 0.000 1.232 76 F CB -1.571 37.292 39.000 -0.228 0.000 0.987 76 F HN 0.672 nan 8.300 nan 0.000 0.475 77 S N 0.134 115.815 115.700 -0.032 0.000 2.419 77 S HA -0.175 -0.495 4.470 -7.984 0.000 0.235 77 S C 1.930 176.473 174.600 -0.095 0.000 1.019 77 S CA 1.098 59.263 58.200 -0.059 0.000 0.982 77 S CB -0.915 62.252 63.200 -0.054 0.000 0.789 77 S HN 0.303 nan 8.310 nan 0.000 0.490 78 L N 2.237 123.374 121.223 -0.143 0.000 2.270 78 L HA 0.186 -0.264 4.340 -7.984 0.000 0.210 78 L C 1.853 178.620 176.870 -0.172 0.000 1.104 78 L CA 1.154 55.899 54.840 -0.159 0.000 0.804 78 L CB -0.983 40.957 42.059 -0.198 0.000 0.937 78 L HN 0.142 nan 8.230 nan 0.000 0.450 79 N N 0.404 119.019 118.700 -0.142 0.000 2.060 79 N HA -0.187 -0.238 4.740 -7.984 0.000 0.195 79 N C 1.779 177.197 175.510 -0.154 0.000 1.028 79 N CA 1.720 54.687 53.050 -0.138 0.000 0.861 79 N CB -0.894 37.544 38.487 -0.081 0.000 1.029 79 N HN 0.502 nan 8.380 nan 0.000 0.428 80 G N 1.230 109.950 108.800 -0.133 0.000 2.422 80 G HA2 -0.234 -1.064 3.960 -7.984 0.000 0.218 80 G HA3 -0.234 -1.064 3.960 -7.984 0.000 0.218 80 G C 1.620 176.435 174.900 -0.143 0.000 1.146 80 G CA 0.728 45.743 45.100 -0.140 0.000 0.769 80 G HN 0.360 nan 8.290 nan 0.000 0.547 81 K N -0.137 120.184 120.400 -0.132 0.000 2.062 81 K HA 0.145 -0.325 4.320 -7.984 0.000 0.205 81 K C 2.395 178.905 176.600 -0.150 0.000 1.051 81 K CA 0.697 56.917 56.287 -0.111 0.000 0.941 81 K CB -0.158 32.292 32.500 -0.083 0.000 0.719 81 K HN 0.301 nan 8.250 nan 0.000 0.440 82 I N 1.158 121.578 120.570 -0.250 0.000 2.315 82 I HA -0.241 -0.861 4.170 -7.984 0.000 0.248 82 I C 2.365 178.345 176.117 -0.229 0.000 1.117 82 I CA 0.561 61.642 61.300 -0.366 0.000 1.404 82 I CB -0.208 37.444 38.000 -0.580 0.000 1.071 82 I HN 0.105 nan 8.210 nan 0.000 0.419 83 L N 0.958 122.059 121.223 -0.203 0.000 2.012 83 L HA -0.234 -0.684 4.340 -7.984 0.000 0.210 83 L C 2.341 179.102 176.870 -0.182 0.000 1.073 83 L CA 1.762 56.481 54.840 -0.202 0.000 0.748 83 L CB -0.710 41.179 42.059 -0.282 0.000 0.891 83 L HN 0.138 nan 8.230 nan 0.000 0.431 84 L N -0.165 120.963 121.223 -0.159 0.000 2.021 84 L HA -0.254 -0.705 4.340 -7.984 0.000 0.215 84 L C 2.491 179.336 176.870 -0.042 0.000 1.074 84 L CA 1.957 56.738 54.840 -0.099 0.000 0.760 84 L CB -0.939 41.078 42.059 -0.071 0.000 0.889 84 L HN 0.354 nan 8.230 nan 0.000 0.433 85 E N -0.031 120.155 120.200 -0.023 0.000 2.085 85 E HA -0.231 -0.671 4.350 -7.984 0.000 0.194 85 E C 2.231 178.864 176.600 0.055 0.000 0.994 85 E CA 1.497 57.926 56.400 0.050 0.000 0.801 85 E CB -0.734 29.037 29.700 0.118 0.000 0.743 85 E HN 0.664 nan 8.360 nan 0.000 0.453 86 A N 1.033 123.863 122.820 0.017 0.000 1.902 86 A HA -0.129 -0.600 4.320 -7.984 0.000 0.217 86 A C 2.443 180.059 177.584 0.054 0.000 1.181 86 A CA 1.166 53.230 52.037 0.046 0.000 0.623 86 A CB -0.719 18.306 19.000 0.042 0.000 0.818 86 A HN 0.192 nan 8.150 nan 0.000 0.443 87 L N -0.846 120.394 121.223 0.028 0.000 2.012 87 L HA -0.237 -0.688 4.340 -7.984 0.000 0.210 87 L C 2.620 179.525 176.870 0.059 0.000 1.073 87 L CA 1.885 56.762 54.840 0.062 0.000 0.748 87 L CB -0.732 41.347 42.059 0.033 0.000 0.891 87 L HN 0.458 nan 8.230 nan 0.000 0.431 88 E N 0.137 120.361 120.200 0.041 0.000 2.085 88 E HA -0.226 -0.666 4.350 -7.984 0.000 0.194 88 E C 2.051 178.677 176.600 0.043 0.000 0.994 88 E CA 1.221 57.645 56.400 0.040 0.000 0.801 88 E CB 0.002 29.724 29.700 0.037 0.000 0.743 88 E HN 0.405 nan 8.360 nan 0.000 0.453 89 R N 0.304 120.835 120.500 0.052 0.000 2.320 89 R HA 0.072 -0.379 4.340 -7.984 0.000 0.211 89 R C -0.059 176.261 176.300 0.034 0.000 0.931 89 R CA 0.073 56.202 56.100 0.049 0.000 1.071 89 R CB 0.236 30.577 30.300 0.068 0.000 1.025 89 R HN -0.103 nan 8.270 nan 0.000 0.495 90 K N 0.366 120.787 120.400 0.035 0.000 3.117 90 K HA -0.155 -0.625 4.320 -7.984 0.000 0.269 90 K C -1.017 175.555 176.600 -0.047 0.000 1.098 90 K CA 0.659 56.952 56.287 0.011 0.000 0.785 90 K CB -1.534 30.965 32.500 -0.002 0.000 1.242 90 K HN 0.267 nan 8.250 nan 0.000 0.491 91 I N 1.678 122.251 120.570 0.004 0.000 2.354 91 I HA 0.197 -0.424 4.170 -7.984 0.000 0.292 91 I C 0.772 176.953 176.117 0.106 0.000 0.989 91 I CA -1.132 60.166 61.300 -0.003 0.000 1.188 91 I CB 1.097 39.139 38.000 0.070 0.000 1.342 91 I HN 0.118 nan 8.210 nan 0.000 0.457 92 H N 4.747 123.979 119.070 0.270 0.000 2.897 92 H HA 0.371 0.137 4.556 -7.983 0.000 0.347 92 H C -0.059 175.553 175.328 0.474 0.000 1.068 92 H CA -0.174 56.113 56.048 0.399 0.000 1.426 92 H CB 0.809 30.830 29.762 0.432 0.000 1.410 92 H HN 0.685 nan 8.280 nan 0.000 0.597 93 A N 3.478 126.719 122.820 0.701 0.000 2.393 93 A HA 0.456 -0.015 4.320 -7.984 0.000 0.306 93 A C -1.489 176.464 177.584 0.615 0.000 1.050 93 A CA -0.633 51.709 52.037 0.508 0.000 0.724 93 A CB 1.246 20.413 19.000 0.279 0.000 1.248 93 A HN 0.462 nan 8.150 nan 0.000 0.424 94 F N 3.284 123.320 119.950 0.142 0.000 2.382 94 F HA 0.584 0.318 4.527 -7.989 0.000 0.361 94 F C -0.734 175.083 175.800 0.028 0.000 1.109 94 F CA -1.098 56.886 58.000 -0.027 0.000 1.031 94 F CB 1.530 40.300 39.000 -0.383 0.000 1.234 94 F HN 0.446 nan 8.300 nan 0.000 0.445 95 V N 5.981 125.775 119.914 -0.200 0.000 2.540 95 V HA 0.463 -0.208 4.120 -7.984 0.000 0.302 95 V C -0.453 175.470 176.094 -0.285 0.000 1.035 95 V CA -0.537 61.659 62.300 -0.173 0.000 0.873 95 V CB 1.567 33.363 31.823 -0.044 0.000 0.992 95 V HN 0.710 nan 8.190 nan 0.000 0.428 96 E N 4.429 124.501 120.200 -0.213 0.000 2.437 96 E HA 0.141 -0.300 4.350 -7.984 0.000 0.263 96 E C -0.241 176.235 176.600 -0.207 0.000 1.030 96 E CA 0.263 56.560 56.400 -0.172 0.000 0.934 96 E CB 0.548 30.257 29.700 0.016 0.000 0.943 96 E HN 0.724 nan 8.360 nan 0.000 0.444 97 K N 4.555 124.752 120.400 -0.337 0.000 2.098 97 K HA 0.471 0.001 4.320 -7.984 0.000 0.257 97 K C -2.246 174.215 176.600 -0.231 0.000 0.999 97 K CA -1.773 54.288 56.287 -0.377 0.000 0.924 97 K CB 0.034 32.058 32.500 -0.793 0.000 1.028 97 K HN 0.292 nan 8.250 nan 0.000 0.466 98 P HA 0.001 nan 4.420 nan 0.000 0.272 98 P C 0.508 177.742 177.300 -0.109 0.000 1.223 98 P CA -0.289 62.727 63.100 -0.139 0.000 0.784 98 P CB 0.488 32.114 31.700 -0.122 0.000 0.923 99 I N -1.644 118.883 120.570 -0.072 0.000 3.291 99 I HA 0.343 -0.277 4.170 -7.984 0.000 0.279 99 I C 0.386 176.447 176.117 -0.093 0.000 1.294 99 I CA 0.245 61.503 61.300 -0.069 0.000 1.428 99 I CB -0.135 37.861 38.000 -0.006 0.000 1.070 99 I HN 0.186 nan 8.210 nan 0.000 0.478 100 A N 0.821 123.584 122.820 -0.095 0.000 2.566 100 A HA 0.535 0.064 4.320 -7.984 0.000 0.297 100 A C 0.382 177.892 177.584 -0.123 0.000 1.059 100 A CA 0.055 52.030 52.037 -0.104 0.000 0.691 100 A CB 0.899 19.840 19.000 -0.098 0.000 1.282 100 A HN 0.270 nan 8.150 nan 0.000 0.401 101 T N -1.959 112.527 114.554 -0.114 0.000 3.069 101 T HA 0.380 -0.061 4.350 -7.984 0.000 0.252 101 T C 0.627 175.228 174.700 -0.164 0.000 1.053 101 T CA 0.889 62.912 62.100 -0.128 0.000 0.964 101 T CB -0.524 68.299 68.868 -0.076 0.000 1.005 101 T HN 1.584 nan 8.240 nan 0.000 0.532 102 T N -1.759 112.696 114.554 -0.165 0.000 2.903 102 T HA 0.613 0.172 4.350 -7.984 0.000 0.299 102 T C 0.171 174.763 174.700 -0.181 0.000 1.093 102 T CA -0.843 61.151 62.100 -0.176 0.000 1.002 102 T CB 1.110 69.946 68.868 -0.054 0.000 1.127 102 T HN -0.145 nan 8.240 nan 0.000 0.488 103 F N 0.558 120.504 119.950 -0.006 0.000 2.161 103 F HA 0.030 -0.233 4.527 -7.984 0.000 0.300 103 F C 2.651 178.446 175.800 -0.008 0.000 1.089 103 F CA 1.309 59.304 58.000 -0.007 0.000 1.282 103 F CB -0.457 38.541 39.000 -0.002 0.000 1.010 103 F HN 0.724 nan 8.300 nan 0.000 0.485 104 E N 0.335 120.632 120.200 0.162 0.000 2.038 104 E HA -0.226 -0.667 4.350 -7.984 0.000 0.195 104 E C 1.845 178.471 176.600 0.044 0.000 1.000 104 E CA 1.729 58.181 56.400 0.087 0.000 0.803 104 E CB -0.220 29.516 29.700 0.060 0.000 0.750 104 E HN 0.360 nan 8.360 nan 0.000 0.448 105 D N 0.552 120.959 120.400 0.012 0.000 2.117 105 D HA -0.156 -0.306 4.640 -7.984 0.000 0.197 105 D C 2.012 178.303 176.300 -0.015 0.000 0.987 105 D CA 0.487 54.477 54.000 -0.016 0.000 0.829 105 D CB -0.320 40.453 40.800 -0.045 0.000 0.961 105 D HN 0.101 nan 8.370 nan 0.000 0.460 106 L N 1.186 122.408 121.223 -0.001 0.000 2.046 106 L HA -0.169 -0.619 4.340 -7.984 0.000 0.208 106 L C 2.055 178.951 176.870 0.044 0.000 1.077 106 L CA 1.731 56.579 54.840 0.013 0.000 0.747 106 L CB -0.498 41.584 42.059 0.038 0.000 0.896 106 L HN -0.176 nan 8.230 nan 0.000 0.432 107 E N 0.052 120.293 120.200 0.069 0.000 2.077 107 E HA -0.222 -0.662 4.350 -7.984 0.000 0.193 107 E C 2.152 178.777 176.600 0.043 0.000 0.989 107 E CA 1.552 57.990 56.400 0.063 0.000 0.800 107 E CB -0.109 29.632 29.700 0.068 0.000 0.746 107 E HN 0.488 nan 8.360 nan 0.000 0.452 108 K N -0.263 120.152 120.400 0.026 0.000 2.097 108 K HA -0.084 -0.554 4.320 -7.984 0.000 0.206 108 K C 2.247 178.852 176.600 0.009 0.000 1.049 108 K CA 1.390 57.686 56.287 0.014 0.000 0.933 108 K CB -0.202 32.299 32.500 0.001 0.000 0.717 108 K HN 0.196 nan 8.250 nan 0.000 0.442 109 I N 0.652 121.215 120.570 -0.012 0.000 2.252 109 I HA -0.260 -0.881 4.170 -7.984 0.000 0.245 109 I C 2.661 178.814 176.117 0.060 0.000 1.102 109 I CA 1.085 62.361 61.300 -0.039 0.000 1.385 109 I CB -0.152 37.771 38.000 -0.128 0.000 1.064 109 I HN 0.120 nan 8.210 nan 0.000 0.414 110 R N 0.307 120.856 120.500 0.082 0.000 2.096 110 R HA -0.186 -0.636 4.340 -7.984 0.000 0.235 110 R C 2.522 178.907 176.300 0.142 0.000 1.127 110 R CA 1.850 58.033 56.100 0.138 0.000 0.968 110 R CB -0.151 30.210 30.300 0.101 0.000 0.861 110 R HN 0.379 nan 8.270 nan 0.000 0.440 111 S N -0.569 115.185 115.700 0.090 0.000 2.362 111 S HA -0.050 -0.370 4.470 -7.984 0.000 0.221 111 S C 1.992 176.632 174.600 0.066 0.000 1.032 111 S CA 1.111 59.352 58.200 0.068 0.000 0.973 111 S CB -0.169 63.057 63.200 0.045 0.000 0.849 111 S HN 0.162 nan 8.310 nan 0.000 0.465 112 V N 1.035 120.989 119.914 0.067 0.000 2.343 112 V HA -0.110 -0.780 4.120 -7.984 0.000 0.247 112 V C 2.261 178.416 176.094 0.101 0.000 1.051 112 V CA 2.094 64.431 62.300 0.062 0.000 1.036 112 V CB -1.123 30.726 31.823 0.043 0.000 0.654 112 V HN 0.678 nan 8.190 nan 0.000 0.451 113 Y N 1.575 121.902 120.300 0.044 0.000 2.165 113 Y HA -0.328 -0.566 4.550 -7.980 0.000 0.286 113 Y C 2.850 178.807 175.900 0.095 0.000 1.155 113 Y CA 2.280 60.443 58.100 0.105 0.000 1.164 113 Y CB -0.527 38.058 38.460 0.209 0.000 0.978 113 Y HN 0.445 nan 8.280 nan 0.000 0.513 114 Q N 0.429 120.221 119.800 -0.012 0.000 2.135 114 Q HA -0.258 -0.708 4.340 -7.984 0.000 0.204 114 Q C 1.775 177.698 176.000 -0.129 0.000 0.981 114 Q CA 2.226 57.974 55.803 -0.092 0.000 0.856 114 Q CB -0.384 28.364 28.738 0.016 0.000 0.902 114 Q HN 0.494 nan 8.270 nan 0.000 0.425 115 K N 0.363 120.719 120.400 -0.073 0.000 2.167 115 K HA -0.021 -0.491 4.320 -7.984 0.000 0.203 115 K C 1.918 178.478 176.600 -0.066 0.000 1.052 115 K CA 1.227 57.484 56.287 -0.051 0.000 0.956 115 K CB 0.380 32.873 32.500 -0.013 0.000 0.735 115 K HN 0.321 nan 8.250 nan 0.000 0.451 116 V N -0.970 118.888 119.914 -0.093 0.000 3.578 116 V HA 0.117 -0.554 4.120 -7.984 0.000 0.290 116 V C 1.605 177.635 176.094 -0.108 0.000 1.376 116 V CA -0.116 62.153 62.300 -0.052 0.000 1.083 116 V CB -0.175 31.665 31.823 0.028 0.000 0.911 116 V HN 0.159 nan 8.190 nan 0.000 0.433 117 R N 1.032 121.337 120.500 -0.325 0.000 2.285 117 R HA -0.004 -0.454 4.340 -7.984 0.000 0.213 117 R C 1.285 177.519 176.300 -0.109 0.000 1.068 117 R CA 2.017 57.842 56.100 -0.458 0.000 1.004 117 R CB -0.943 28.785 30.300 -0.953 0.000 0.873 117 R HN 0.599 nan 8.270 nan 0.000 0.467 118 N N 0.317 118.981 118.700 -0.059 0.000 2.463 118 N HA -0.046 -0.096 4.740 -7.984 0.000 0.181 118 N C 0.587 176.126 175.510 0.049 0.000 1.078 118 N CA 0.853 53.904 53.050 0.003 0.000 0.902 118 N CB 0.343 38.825 38.487 -0.008 0.000 0.970 118 N HN 0.463 nan 8.380 nan 0.000 0.451 119 E N -0.447 119.795 120.200 0.070 0.000 2.485 119 E HA 0.180 -0.261 4.350 -7.984 0.000 0.213 119 E C -0.668 176.060 176.600 0.213 0.000 0.923 119 E CA -0.092 56.374 56.400 0.110 0.000 1.054 119 E CB 1.634 31.373 29.700 0.065 0.000 1.077 119 E HN -0.030 nan 8.360 nan 0.000 0.509 120 V N 0.360 120.436 119.914 0.270 0.000 2.932 120 V HA 0.538 -0.132 4.120 -7.984 0.000 0.307 120 V C -2.056 174.385 176.094 0.578 0.000 1.147 120 V CA -0.968 61.602 62.300 0.449 0.000 0.951 120 V CB 1.772 33.751 31.823 0.260 0.000 1.031 120 V HN 0.080 nan 8.190 nan 0.000 0.426 121 F N 7.364 127.616 119.950 0.503 0.000 2.522 121 F HA 0.940 0.674 4.527 -7.987 0.000 0.324 121 F C -0.889 175.159 175.800 0.414 0.000 1.077 121 F CA -0.934 57.230 58.000 0.273 0.000 0.944 121 F CB 1.867 40.771 39.000 -0.161 0.000 1.175 121 F HN 0.658 nan 8.300 nan 0.000 0.468 122 F N 1.830 121.411 119.950 -0.615 0.000 2.645 122 F HA 0.811 0.548 4.527 -7.984 0.000 0.310 122 F C -1.175 174.251 175.800 -0.623 0.000 1.102 122 F CA -0.630 57.196 58.000 -0.289 0.000 0.952 122 F CB 1.785 40.734 39.000 -0.084 0.000 1.326 122 F HN 0.585 nan 8.300 nan 0.000 0.456 123 T N 0.647 115.173 114.554 -0.047 0.000 2.769 123 T HA 0.762 0.321 4.350 -7.984 0.000 0.306 123 T C -1.256 173.598 174.700 0.257 0.000 1.400 123 T CA -0.026 62.016 62.100 -0.098 0.000 1.007 123 T CB 1.369 70.275 68.868 0.063 0.000 1.392 123 T HN 1.269 nan 8.240 nan 0.000 0.500 127 G N 0.209 108.814 108.800 -0.325 0.000 2.471 127 G HA2 -0.125 -0.955 3.960 -7.984 0.000 0.219 127 G HA3 -0.125 -0.955 3.960 -7.984 0.000 0.219 127 G C 1.585 176.488 174.900 0.006 0.000 1.125 127 G CA 0.773 45.534 45.100 -0.565 0.000 0.775 127 G HN 0.507 nan 8.290 nan 0.000 0.548 128 I N 0.112 120.746 120.570 0.107 0.000 2.454 128 I HA -0.168 -0.788 4.170 -7.984 0.000 0.254 128 I C 2.865 178.998 176.117 0.026 0.000 1.156 128 I CA 0.639 62.014 61.300 0.126 0.000 1.433 128 I CB -0.218 37.851 38.000 0.115 0.000 1.082 128 I HN 0.121 nan 8.210 nan 0.000 0.432 129 R N 0.175 120.665 120.500 -0.016 0.000 2.139 129 R HA -0.205 -0.655 4.340 -7.984 0.000 0.243 129 R C 1.842 178.034 176.300 -0.180 0.000 1.145 129 R CA 1.658 57.570 56.100 -0.313 0.000 0.976 129 R CB -0.350 29.393 30.300 -0.929 0.000 0.866 129 R HN 0.392 nan 8.270 nan 0.000 0.449 130 Y N 0.044 120.311 120.300 -0.054 0.000 2.511 130 Y HA 0.118 -0.121 4.550 -7.982 0.000 0.279 130 Y C 0.664 176.591 175.900 0.044 0.000 1.157 130 Y CA -0.060 58.042 58.100 0.004 0.000 1.300 130 Y CB 0.080 38.531 38.460 -0.014 0.000 1.052 130 Y HN -0.183 nan 8.280 nan 0.000 0.529 131 R N 1.158 121.756 120.500 0.162 0.000 2.590 131 R HA 0.006 -0.445 4.340 -7.984 0.000 0.274 131 R C -1.655 174.631 176.300 -0.025 0.000 1.061 131 R CA -1.270 54.869 56.100 0.065 0.000 1.081 131 R CB -0.068 30.218 30.300 -0.022 0.000 0.984 131 R HN 0.013 nan 8.270 nan 0.000 0.448 132 P HA -0.260 nan 4.420 nan 0.000 0.216 132 P C 0.889 178.183 177.300 -0.010 0.000 1.157 132 P CA 1.536 64.663 63.100 0.045 0.000 0.880 132 P CB -0.084 31.670 31.700 0.090 0.000 0.791 133 H N -2.268 116.778 119.070 -0.042 0.000 2.387 133 H HA -0.046 -0.291 4.556 -8.003 0.000 0.299 133 H C 1.834 176.987 175.328 -0.292 0.000 1.090 133 H CA 1.151 57.074 56.048 -0.207 0.000 1.332 133 H CB -1.434 28.145 29.762 -0.304 0.000 1.386 133 H HN 0.158 nan 8.280 nan 0.000 0.516 134 F N 1.058 120.792 119.950 -0.359 0.000 2.234 134 F HA 0.076 0.103 4.527 -7.501 0.000 0.296 134 F C 2.761 178.546 175.800 -0.026 0.000 1.089 134 F CA 0.339 58.225 58.000 -0.191 0.000 1.343 134 F CB -0.298 38.589 39.000 -0.189 0.000 1.040 134 F HN 0.005 nan 8.300 nan 0.000 0.498 135 L N -0.686 120.637 121.223 0.167 0.000 2.046 135 L HA -0.236 -0.687 4.340 -7.984 0.000 0.208 135 L C 2.335 179.201 176.870 -0.006 0.000 1.077 135 L CA 1.673 56.593 54.840 0.134 0.000 0.747 135 L CB -1.191 40.923 42.059 0.092 0.000 0.896 135 L HN 0.132 nan 8.230 nan 0.000 0.432 136 T N -0.125 114.400 114.554 -0.048 0.000 2.746 136 T HA -0.160 -0.601 4.350 -7.984 0.000 0.267 136 T C 2.043 176.662 174.700 -0.135 0.000 1.039 136 T CA 1.277 63.324 62.100 -0.090 0.000 1.142 136 T CB -0.279 68.531 68.868 -0.097 0.000 0.866 136 T HN 0.445 nan 8.240 nan 0.000 0.444 137 A N 1.913 124.631 122.820 -0.172 0.000 1.883 137 A HA -0.159 -0.630 4.320 -7.984 0.000 0.217 137 A C 2.192 179.624 177.584 -0.252 0.000 1.186 137 A CA 2.227 54.142 52.037 -0.204 0.000 0.624 137 A CB -0.584 18.274 19.000 -0.237 0.000 0.822 137 A HN 0.425 nan 8.150 nan 0.000 0.444 138 K N 0.365 120.554 120.400 -0.352 0.000 2.032 138 K HA -0.163 -0.634 4.320 -7.984 0.000 0.209 138 K C 2.028 178.438 176.600 -0.318 0.000 1.048 138 K CA 2.227 58.187 56.287 -0.545 0.000 0.927 138 K CB -0.336 31.587 32.500 -0.960 0.000 0.712 138 K HN 0.437 nan 8.250 nan 0.000 0.441 139 K N 0.244 120.524 120.400 -0.200 0.000 1.991 139 K HA -0.140 -0.611 4.320 -7.984 0.000 0.212 139 K C 2.100 178.624 176.600 -0.128 0.000 1.049 139 K CA 1.843 58.051 56.287 -0.131 0.000 0.932 139 K CB -0.312 32.137 32.500 -0.085 0.000 0.717 139 K HN 0.170 nan 8.250 nan 0.000 0.441 140 L N 0.495 121.641 121.223 -0.128 0.000 1.963 140 L HA -0.281 -0.731 4.340 -7.984 0.000 0.220 140 L C 2.478 179.278 176.870 -0.117 0.000 1.076 140 L CA 1.574 56.347 54.840 -0.112 0.000 0.772 140 L CB -0.713 41.279 42.059 -0.110 0.000 0.892 140 L HN 0.106 nan 8.230 nan 0.000 0.435 141 V N -1.126 118.700 119.914 -0.146 0.000 2.332 141 V HA -0.312 -0.983 4.120 -7.984 0.000 0.248 141 V C 2.675 178.684 176.094 -0.142 0.000 1.055 141 V CA 2.061 64.275 62.300 -0.143 0.000 1.038 141 V CB -0.331 31.386 31.823 -0.176 0.000 0.651 141 V HN 0.407 nan 8.190 nan 0.000 0.450 142 S N -0.819 114.780 115.700 -0.167 0.000 2.399 142 S HA -0.171 -0.491 4.470 -7.984 0.000 0.231 142 S C 1.579 176.117 174.600 -0.103 0.000 1.022 142 S CA 1.323 59.434 58.200 -0.148 0.000 0.983 142 S CB -0.230 62.874 63.200 -0.160 0.000 0.803 142 S HN 0.731 nan 8.310 nan 0.000 0.480 143 E N -0.473 119.671 120.200 -0.093 0.000 2.394 143 E HA 0.282 -0.158 4.350 -7.984 0.000 0.191 143 E C 0.920 177.482 176.600 -0.063 0.000 1.044 143 E CA 0.239 56.597 56.400 -0.071 0.000 0.939 143 E CB 0.250 29.912 29.700 -0.064 0.000 1.089 143 E HN 0.534 nan 8.360 nan 0.000 0.456 144 G N 1.076 109.835 108.800 -0.068 0.000 2.157 144 G HA2 -0.382 -1.212 3.960 -7.984 0.000 0.248 144 G HA3 -0.382 -1.212 3.960 -7.984 0.000 0.248 144 G C 1.076 175.944 174.900 -0.054 0.000 0.979 144 G CA 0.233 45.298 45.100 -0.058 0.000 0.650 144 G HN 0.427 nan 8.290 nan 0.000 0.529 145 A N -0.147 122.637 122.820 -0.060 0.000 2.019 145 A HA 0.267 -0.204 4.320 -7.984 0.000 0.219 145 A C 2.482 180.039 177.584 -0.045 0.000 1.164 145 A CA 3.041 55.046 52.037 -0.052 0.000 0.644 145 A CB -0.323 18.642 19.000 -0.059 0.000 0.805 145 A HN 1.737 nan 8.150 nan 0.000 0.449 146 V N -4.364 115.519 119.914 -0.051 0.000 3.578 146 V HA 0.554 -0.116 4.120 -7.984 0.000 0.290 146 V C 1.193 177.261 176.094 -0.043 0.000 1.376 146 V CA 0.392 62.666 62.300 -0.043 0.000 1.083 146 V CB -1.150 30.646 31.823 -0.046 0.000 0.911 146 V HN 1.501 nan 8.190 nan 0.000 0.433 147 G N 1.241 110.014 108.800 -0.046 0.000 2.550 147 G HA2 -0.332 -1.163 3.960 -7.984 0.000 0.277 147 G HA3 -0.332 -1.163 3.960 -7.984 0.000 0.277 147 G C -0.164 174.705 174.900 -0.052 0.000 1.190 147 G CA 0.511 45.584 45.100 -0.044 0.000 0.971 147 G HN 0.729 nan 8.290 nan 0.000 0.559 148 E N 0.264 120.434 120.200 -0.051 0.000 2.290 148 E HA 0.442 0.001 4.350 -7.984 0.000 0.277 148 E C 0.721 177.282 176.600 -0.066 0.000 1.035 148 E CA -0.354 56.011 56.400 -0.059 0.000 0.873 148 E CB 0.369 30.036 29.700 -0.056 0.000 1.029 148 E HN 0.410 nan 8.360 nan 0.000 0.419 149 I N 4.657 125.181 120.570 -0.077 0.000 2.648 149 I HA -0.035 -0.655 4.170 -7.984 0.000 0.284 149 I C 1.378 177.436 176.117 -0.098 0.000 1.153 149 I CA 0.128 61.379 61.300 -0.083 0.000 1.426 149 I CB 0.473 38.419 38.000 -0.090 0.000 1.381 149 I HN 0.517 nan 8.210 nan 0.000 0.571 150 R N 4.278 124.723 120.500 -0.091 0.000 2.383 150 R HA 0.438 -0.012 4.340 -7.984 0.000 0.205 150 R C -0.642 175.583 176.300 -0.124 0.000 0.875 150 R CA -0.031 55.997 56.100 -0.119 0.000 1.039 150 R CB 0.191 30.443 30.300 -0.080 0.000 1.267 150 R HN 0.447 nan 8.270 nan 0.000 0.635 151 L N 0.223 121.410 121.223 -0.061 0.000 2.513 151 L HA 0.495 0.045 4.340 -7.984 0.000 0.261 151 L C -1.671 175.202 176.870 0.006 0.000 0.945 151 L CA -0.755 54.079 54.840 -0.010 0.000 0.848 151 L CB 2.579 44.658 42.059 0.034 0.000 1.334 151 L HN -0.248 nan 8.230 nan 0.000 0.407 152 V N 3.751 123.684 119.914 0.030 0.000 2.638 152 V HA 0.563 -0.108 4.120 -7.984 0.000 0.306 152 V C -0.813 175.334 176.094 0.089 0.000 1.052 152 V CA -0.741 61.591 62.300 0.054 0.000 0.885 152 V CB 2.242 34.097 31.823 0.053 0.000 0.999 152 V HN 0.847 nan 8.190 nan 0.000 0.424 153 N N 1.980 120.739 118.700 0.099 0.000 2.372 153 N HA 0.787 0.737 4.740 -7.984 0.000 0.291 153 N C -0.621 174.994 175.510 0.175 0.000 1.024 153 N CA -0.711 52.410 53.050 0.118 0.000 0.873 153 N CB 2.277 40.815 38.487 0.085 0.000 1.206 153 N HN 0.800 nan 8.380 nan 0.000 0.486 154 T N -1.514 113.171 114.554 0.217 0.000 2.906 154 T HA 0.479 0.039 4.350 -7.984 0.000 0.295 154 T C -1.023 173.827 174.700 0.250 0.000 1.061 154 T CA -0.893 61.398 62.100 0.318 0.000 1.000 154 T CB 2.126 71.260 68.868 0.443 0.000 1.103 154 T HN 0.493 nan 8.240 nan 0.000 0.486 155 Q N 0.850 120.830 119.800 0.300 0.000 2.305 155 Q HA 0.487 0.036 4.340 -7.984 0.000 0.271 155 Q C -1.687 174.412 176.000 0.165 0.000 1.046 155 Q CA -0.930 54.978 55.803 0.174 0.000 0.798 155 Q CB 1.484 30.297 28.738 0.125 0.000 1.286 155 Q HN 0.500 nan 8.270 nan 0.000 0.435 156 K N 1.911 122.310 120.400 -0.002 0.000 2.345 156 K HA 0.509 0.038 4.320 -7.984 0.000 0.255 156 K C -1.447 175.010 176.600 -0.239 0.000 0.934 156 K CA -0.532 55.640 56.287 -0.190 0.000 0.801 156 K CB 2.117 34.424 32.500 -0.321 0.000 1.137 156 K HN 0.549 nan 8.250 nan 0.000 0.424 157 S N 3.189 118.696 115.700 -0.322 0.000 2.750 157 S HA 0.533 0.212 4.470 -7.984 0.000 0.276 157 S C -1.719 172.807 174.600 -0.124 0.000 1.165 157 S CA -0.612 57.482 58.200 -0.177 0.000 1.047 157 S CB 0.186 63.365 63.200 -0.036 0.000 1.056 157 S HN 0.365 nan 8.310 nan 0.000 0.481 158 Y N 2.261 122.590 120.300 0.049 0.000 2.509 158 Y HA 0.497 0.258 4.550 -7.981 0.000 0.341 158 Y C 0.502 176.585 175.900 0.306 0.000 1.038 158 Y CA -1.527 56.675 58.100 0.169 0.000 1.089 158 Y CB 1.137 39.724 38.460 0.212 0.000 1.241 158 Y HN 0.473 nan 8.280 nan 0.000 0.468 159 K N 2.175 122.863 120.400 0.481 0.000 2.368 159 K HA 0.084 -0.386 4.320 -7.984 0.000 0.282 159 K C 0.378 177.193 176.600 0.358 0.000 1.035 159 K CA -0.222 56.270 56.287 0.340 0.000 0.973 159 K CB 0.991 33.633 32.500 0.236 0.000 0.957 159 K HN 0.447 nan 8.250 nan 0.000 0.474 160 L N 3.356 124.690 121.223 0.184 0.000 1.995 160 L HA 0.095 -0.355 4.340 -7.984 0.000 0.206 160 L C 1.002 177.782 176.870 -0.151 0.000 1.098 160 L CA 2.563 57.294 54.840 -0.181 0.000 0.762 160 L CB -1.167 40.688 42.059 -0.340 0.000 0.900 160 L HN 1.015 nan 8.230 nan 0.000 0.441 161 G N -0.578 108.181 108.800 -0.068 0.000 2.645 161 G HA2 -0.327 -1.157 3.960 -7.984 0.000 0.239 161 G HA3 -0.327 -1.157 3.960 -7.984 0.000 0.239 161 G C -0.392 174.491 174.900 -0.028 0.000 1.331 161 G CA 0.220 45.302 45.100 -0.031 0.000 0.890 161 G HN 0.723 nan 8.290 nan 0.000 0.572 162 Q N 0.113 119.883 119.800 -0.051 0.000 2.286 162 Q HA 0.516 0.066 4.340 -7.984 0.000 0.257 162 Q C 0.163 176.046 176.000 -0.196 0.000 0.941 162 Q CA -0.356 55.399 55.803 -0.079 0.000 0.912 162 Q CB 0.387 29.061 28.738 -0.107 0.000 1.192 162 Q HN 0.492 nan 8.270 nan 0.000 0.410 163 R N 3.385 123.714 120.500 -0.284 0.000 2.854 163 R HA 0.546 0.096 4.340 -7.984 0.000 0.271 163 R C -2.463 173.476 176.300 -0.602 0.000 0.994 163 R CA -2.287 53.404 56.100 -0.681 0.000 0.945 163 R CB 0.611 30.081 30.300 -1.384 0.000 1.194 163 R HN 0.615 nan 8.270 nan 0.000 0.476 164 P HA -0.001 nan 4.420 nan 0.000 0.267 164 P C 0.119 177.141 177.300 -0.464 0.000 1.201 164 P CA 0.054 62.876 63.100 -0.463 0.000 0.775 164 P CB 0.561 31.990 31.700 -0.452 0.000 0.854 165 D N 0.827 121.086 120.400 -0.235 0.000 2.263 165 D HA -0.135 -0.286 4.640 -7.984 0.000 0.208 165 D C 1.526 177.764 176.300 -0.104 0.000 0.971 165 D CA 1.091 54.997 54.000 -0.156 0.000 0.867 165 D CB -0.541 40.214 40.800 -0.075 0.000 0.929 165 D HN 0.509 nan 8.370 nan 0.000 0.492 166 F N -0.546 119.368 119.950 -0.060 0.000 2.408 166 F HA -0.148 -0.412 4.527 -7.987 0.000 0.300 166 F C 1.714 177.468 175.800 -0.077 0.000 1.090 166 F CA 0.523 58.472 58.000 -0.086 0.000 1.427 166 F CB -1.093 37.811 39.000 -0.160 0.000 1.070 166 F HN -0.117 nan 8.300 nan 0.000 0.549 167 Y N 1.454 121.313 120.300 -0.736 0.000 2.483 167 Y HA -0.053 -0.294 4.550 -7.986 0.000 0.291 167 Y C 2.026 177.636 175.900 -0.485 0.000 1.143 167 Y CA 0.991 58.670 58.100 -0.701 0.000 1.289 167 Y CB -0.692 37.281 38.460 -0.812 0.000 0.983 167 Y HN 0.201 nan 8.280 nan 0.000 0.556 168 K N -0.169 120.168 120.400 -0.106 0.000 2.361 168 K HA 0.017 -0.453 4.320 -7.984 0.000 0.196 168 K C 0.110 176.705 176.600 -0.008 0.000 1.039 168 K CA 0.531 56.776 56.287 -0.070 0.000 1.001 168 K CB 0.258 32.712 32.500 -0.076 0.000 0.795 168 K HN -0.053 nan 8.250 nan 0.000 0.495 169 K N 1.003 121.429 120.400 0.042 0.000 2.274 169 K HA 0.167 -0.303 4.320 -7.984 0.000 0.262 169 K C 0.354 177.042 176.600 0.146 0.000 0.961 169 K CA -0.425 55.908 56.287 0.076 0.000 0.833 169 K CB 2.040 34.577 32.500 0.061 0.000 1.102 169 K HN -0.183 nan 8.250 nan 0.000 0.436 170 R N 2.590 123.176 120.500 0.142 0.000 2.119 170 R HA -0.231 -0.681 4.340 -7.984 0.000 0.246 170 R C 1.609 177.976 176.300 0.112 0.000 1.146 170 R CA 2.255 58.450 56.100 0.157 0.000 0.962 170 R CB -0.209 30.155 30.300 0.107 0.000 0.863 170 R HN 0.836 nan 8.270 nan 0.000 0.442 171 E N -1.121 119.126 120.200 0.079 0.000 2.118 171 E HA -0.187 -0.628 4.350 -7.984 0.000 0.195 171 E C 1.050 177.676 176.600 0.043 0.000 0.992 171 E CA 1.945 58.373 56.400 0.048 0.000 0.804 171 E CB -0.003 29.718 29.700 0.035 0.000 0.741 171 E HN 0.676 nan 8.360 nan 0.000 0.458 172 T N -2.564 112.036 114.554 0.077 0.000 3.000 172 T HA -0.042 -0.482 4.350 -7.984 0.000 0.248 172 T C 1.638 176.418 174.700 0.133 0.000 1.034 172 T CA 0.203 62.338 62.100 0.058 0.000 1.060 172 T CB -0.388 68.518 68.868 0.064 0.000 0.983 172 T HN 0.221 nan 8.240 nan 0.000 0.482 173 Y N 2.565 122.893 120.300 0.047 0.000 2.231 173 Y HA 0.366 0.125 4.550 -7.984 0.000 0.294 173 Y C 2.123 178.109 175.900 0.143 0.000 1.120 173 Y CA 1.006 59.128 58.100 0.037 0.000 1.141 173 Y CB -0.543 37.906 38.460 -0.018 0.000 1.022 173 Y HN 0.410 nan 8.280 nan 0.000 0.523 174 G N -0.619 108.165 108.800 -0.026 0.000 2.217 174 G HA2 0.002 -0.829 3.960 -7.984 0.000 0.246 174 G HA3 0.002 -0.829 3.960 -7.984 0.000 0.246 174 G C 0.817 175.583 174.900 -0.224 0.000 0.990 174 G CA 0.496 45.519 45.100 -0.128 0.000 0.627 174 G HN 1.509 nan 8.290 nan 0.000 0.522 175 G N -2.507 105.999 108.800 -0.489 0.000 2.629 175 G HA2 0.297 -0.533 3.960 -7.984 0.000 0.686 175 G HA3 0.297 -0.533 3.960 -7.984 0.000 0.686 175 G C 0.410 175.142 174.900 -0.279 0.000 1.232 175 G CA 0.419 45.397 45.100 -0.203 0.000 0.803 175 G HN 1.133 nan 8.290 nan 0.000 0.638 176 T N 1.087 115.752 114.554 0.185 0.000 2.942 176 T HA 0.045 -0.395 4.350 -7.984 0.000 0.265 176 T C 2.647 177.438 174.700 0.151 0.000 1.062 176 T CA 1.581 63.874 62.100 0.322 0.000 1.139 176 T CB -0.126 69.003 68.868 0.435 0.000 0.883 176 T HN 0.470 nan 8.240 nan 0.000 0.468 177 I N 1.421 122.068 120.570 0.128 0.000 2.163 177 I HA -0.126 -0.746 4.170 -7.984 0.000 0.243 177 I C -0.779 175.336 176.117 -0.003 0.000 1.085 177 I CA 1.369 62.709 61.300 0.066 0.000 1.347 177 I CB -0.815 37.231 38.000 0.077 0.000 1.044 177 I HN 0.193 nan 8.210 nan 0.000 0.408 178 P HA -0.145 nan 4.420 nan 0.000 0.221 178 P C 1.336 178.578 177.300 -0.096 0.000 1.155 178 P CA 1.066 64.117 63.100 -0.083 0.000 0.812 178 P CB -0.166 31.470 31.700 -0.107 0.000 0.801 179 W N 0.212 121.343 121.300 -0.282 0.000 2.407 179 W HA -0.082 -0.194 4.660 -7.953 0.000 0.305 179 W C 1.093 177.520 176.519 -0.153 0.000 1.196 179 W CA 1.068 58.227 57.345 -0.310 0.000 1.311 179 W CB -0.267 29.008 29.460 -0.309 0.000 1.135 179 W HN -0.275 nan 8.180 nan 0.000 0.514 180 V N 0.532 120.325 119.914 -0.202 0.000 2.672 180 V HA 0.038 -0.633 4.120 -7.984 0.000 0.242 180 V C 2.534 178.502 176.094 -0.209 0.000 1.059 180 V CA 1.733 63.888 62.300 -0.241 0.000 1.081 180 V CB -0.903 30.813 31.823 -0.178 0.000 0.752 180 V HN 0.297 nan 8.190 nan 0.000 0.472 181 G N -0.221 108.491 108.800 -0.148 0.000 2.443 181 G HA2 -0.208 -1.038 3.960 -7.984 0.000 0.219 181 G HA3 -0.208 -1.038 3.960 -7.984 0.000 0.219 181 G C 1.593 176.389 174.900 -0.174 0.000 1.131 181 G CA 0.740 45.766 45.100 -0.123 0.000 0.775 181 G HN 0.468 nan 8.290 nan 0.000 0.547 182 I N -0.224 120.219 120.570 -0.211 0.000 2.454 182 I HA -0.177 -0.798 4.170 -7.984 0.000 0.254 182 I C 2.471 178.472 176.117 -0.193 0.000 1.156 182 I CA 0.837 62.024 61.300 -0.188 0.000 1.433 182 I CB -0.050 37.857 38.000 -0.156 0.000 1.082 182 I HN 0.183 nan 8.210 nan 0.000 0.432 183 H N 0.628 119.518 119.070 -0.299 0.000 2.319 183 H HA -0.139 -0.380 4.556 -7.995 0.000 0.299 183 H C 2.255 176.860 175.328 -1.205 0.000 1.092 183 H CA 1.754 57.485 56.048 -0.529 0.000 1.302 183 H CB -0.274 29.116 29.762 -0.620 0.000 1.373 183 H HN 0.488 nan 8.280 nan 0.000 0.497 184 A N 0.735 122.956 122.820 -0.998 0.000 1.930 184 A HA -0.029 -0.499 4.320 -7.984 0.000 0.215 184 A C 2.674 180.089 177.584 -0.281 0.000 1.176 184 A CA 0.602 52.094 52.037 -0.909 0.000 0.632 184 A CB -0.582 18.181 19.000 -0.395 0.000 0.819 184 A HN 0.262 nan 8.150 nan 0.000 0.445 185 I N -0.009 120.418 120.570 -0.238 0.000 2.208 185 I HA -0.288 -0.909 4.170 -7.984 0.000 0.245 185 I C 2.275 178.300 176.117 -0.155 0.000 1.097 185 I CA 2.030 63.209 61.300 -0.202 0.000 1.363 185 I CB -0.345 37.472 38.000 -0.305 0.000 1.051 185 I HN 0.437 nan 8.210 nan 0.000 0.413 186 D N 0.170 120.400 120.400 -0.282 0.000 2.117 186 D HA -0.216 -0.367 4.640 -7.984 0.000 0.198 186 D C 2.027 178.394 176.300 0.112 0.000 0.982 186 D CA 1.300 55.129 54.000 -0.285 0.000 0.828 186 D CB -0.045 40.286 40.800 -0.781 0.000 0.967 186 D HN 0.227 nan 8.370 nan 0.000 0.464 187 W N 0.812 122.162 121.300 0.083 0.000 2.335 187 W HA -0.101 4.366 4.660 -0.322 0.000 0.311 187 W C 2.317 178.954 176.519 0.197 0.000 1.213 187 W CA 0.376 57.849 57.345 0.214 0.000 1.274 187 W CB -1.333 28.231 29.460 0.173 0.000 1.148 187 W HN 0.156 nan 8.180 nan 0.000 0.498 188 I N -0.825 119.977 120.570 0.386 0.000 2.142 188 I HA -0.349 -0.969 4.170 -7.984 0.000 0.240 188 I C 2.566 178.837 176.117 0.256 0.000 1.078 188 I CA 2.107 63.559 61.300 0.253 0.000 1.343 188 I CB -0.988 37.122 38.000 0.184 0.000 1.046 188 I HN -0.050 nan 8.210 nan 0.000 0.405 189 H N 0.190 119.426 119.070 0.276 0.000 2.265 189 H HA -0.313 -0.552 4.556 -7.992 0.000 0.295 189 H C 1.957 177.410 175.328 0.208 0.000 1.084 189 H CA 2.348 58.553 56.048 0.261 0.000 1.261 189 H CB -0.559 29.279 29.762 0.127 0.000 1.360 189 H HN 0.454 nan 8.280 nan 0.000 0.487 190 W N 1.097 122.319 121.300 -0.131 0.000 2.335 190 W HA -0.162 -0.368 4.660 -8.109 0.000 0.311 190 W C 2.220 178.665 176.519 -0.123 0.000 1.213 190 W CA 2.138 59.368 57.345 -0.192 0.000 1.274 190 W CB -0.710 28.709 29.460 -0.067 0.000 1.148 190 W HN 0.331 nan 8.180 nan 0.000 0.498 191 I N 0.158 120.644 120.570 -0.141 0.000 2.406 191 I HA -0.229 -0.849 4.170 -7.984 0.000 0.249 191 I C 2.459 178.449 176.117 -0.212 0.000 1.122 191 I CA 1.853 62.951 61.300 -0.336 0.000 1.431 191 I CB -1.044 36.809 38.000 -0.246 0.000 1.087 191 I HN 0.097 nan 8.210 nan 0.000 0.424 192 T N -2.004 112.480 114.554 -0.116 0.000 2.978 192 T HA 0.088 -0.353 4.350 -7.984 0.000 0.262 192 T C 1.727 176.359 174.700 -0.113 0.000 1.063 192 T CA 0.741 62.774 62.100 -0.112 0.000 1.140 192 T CB -0.067 68.739 68.868 -0.104 0.000 0.886 192 T HN 0.471 nan 8.240 nan 0.000 0.470 193 G N 1.699 110.425 108.800 -0.124 0.000 2.168 193 G HA2 -0.263 -1.093 3.960 -7.984 0.000 0.257 193 G HA3 -0.263 -1.093 3.960 -7.984 0.000 0.257 193 G C -0.059 174.820 174.900 -0.035 0.000 0.997 193 G CA 0.529 45.562 45.100 -0.113 0.000 0.708 193 G HN 0.695 nan 8.290 nan 0.000 0.520 194 K N -0.150 120.245 120.400 -0.009 0.000 2.156 194 K HA 0.474 0.003 4.320 -7.984 0.000 0.250 194 K C 0.270 176.930 176.600 0.100 0.000 0.955 194 K CA -0.867 55.423 56.287 0.004 0.000 0.855 194 K CB 1.537 33.990 32.500 -0.079 0.000 1.101 194 K HN 0.119 nan 8.250 nan 0.000 0.434 195 K N 1.389 121.851 120.400 0.104 0.000 2.270 195 K HA 0.181 -0.289 4.320 -7.984 0.000 0.276 195 K C -0.618 176.082 176.600 0.168 0.000 1.023 195 K CA -0.214 56.187 56.287 0.190 0.000 0.955 195 K CB 0.331 32.910 32.500 0.132 0.000 0.975 195 K HN 0.245 nan 8.250 nan 0.000 0.471 196 F N 3.114 123.087 119.950 0.039 0.000 2.438 196 F HA 0.106 -0.169 4.527 -8.004 0.000 0.356 196 F C 1.246 177.102 175.800 0.092 0.000 1.099 196 F CA -0.283 57.755 58.000 0.064 0.000 1.185 196 F CB 0.419 39.432 39.000 0.022 0.000 1.115 196 F HN 0.377 nan 8.300 nan 0.000 0.526 197 L N 1.338 122.713 121.223 0.253 0.000 2.221 197 L HA 0.159 -0.291 4.340 -7.984 0.000 0.202 197 L C 0.589 177.590 176.870 0.219 0.000 1.074 197 L CA 0.421 55.378 54.840 0.196 0.000 0.795 197 L CB -0.225 41.923 42.059 0.148 0.000 0.960 197 L HN 0.668 nan 8.230 nan 0.000 0.458 198 S N -1.478 114.393 115.700 0.285 0.000 2.588 198 S HA 0.618 0.297 4.470 -7.984 0.000 0.269 198 S C -1.177 173.637 174.600 0.357 0.000 1.157 198 S CA -0.729 57.630 58.200 0.266 0.000 0.824 198 S CB 2.641 65.948 63.200 0.179 0.000 1.126 198 S HN -0.140 nan 8.310 nan 0.000 0.464 199 V N 1.736 121.806 119.914 0.260 0.000 2.808 199 V HA 0.748 0.078 4.120 -7.984 0.000 0.308 199 V C -2.309 173.847 176.094 0.103 0.000 1.099 199 V CA -0.549 61.849 62.300 0.162 0.000 0.920 199 V CB 1.983 33.898 31.823 0.153 0.000 1.014 199 V HN 1.105 nan 8.190 nan 0.000 0.425 200 Y N 5.796 126.036 120.300 -0.100 0.000 2.350 200 Y HA 0.870 0.630 4.550 -7.984 0.000 0.338 200 Y C -0.220 175.591 175.900 -0.148 0.000 0.961 200 Y CA -0.067 57.963 58.100 -0.116 0.000 1.100 200 Y CB 1.683 40.053 38.460 -0.150 0.000 1.179 200 Y HN 1.014 nan 8.280 nan 0.000 0.454 201 A N 3.650 126.016 122.820 -0.757 0.000 2.539 201 A HA 0.841 0.371 4.320 -7.984 0.000 0.296 201 A C -0.871 176.291 177.584 -0.702 0.000 1.073 201 A CA -0.311 51.355 52.037 -0.618 0.000 0.700 201 A CB 1.311 20.085 19.000 -0.377 0.000 1.296 201 A HN 0.849 nan 8.150 nan 0.000 0.405 202 T N -0.916 113.365 114.554 -0.457 0.000 2.906 202 T HA 0.882 0.442 4.350 -7.984 0.000 0.295 202 T C -0.618 174.013 174.700 -0.115 0.000 1.075 202 T CA -0.446 61.475 62.100 -0.297 0.000 1.005 202 T CB 1.391 70.156 68.868 -0.171 0.000 1.136 202 T HN 1.294 nan 8.240 nan 0.000 0.498 203 H N -1.367 117.681 119.070 -0.037 0.000 3.037 203 H HA 0.788 0.553 4.556 -7.986 0.000 0.355 203 H C -1.567 173.786 175.328 0.042 0.000 1.263 203 H CA -1.141 54.916 56.048 0.015 0.000 1.129 203 H CB 1.745 31.528 29.762 0.036 0.000 1.861 203 H HN 0.736 nan 8.280 nan 0.000 0.546 204 S N 0.368 116.171 115.700 0.173 0.000 2.575 204 S HA 0.232 -0.089 4.470 -7.984 0.000 0.278 204 S C 0.236 174.871 174.600 0.057 0.000 1.139 204 S CA -0.989 57.271 58.200 0.101 0.000 0.954 204 S CB 1.268 64.538 63.200 0.117 0.000 1.054 204 S HN 0.833 nan 8.310 nan 0.000 0.483 205 R N 4.063 124.574 120.500 0.017 0.000 2.426 205 R HA 0.348 -0.103 4.340 -7.984 0.000 0.263 205 R C -0.176 176.149 176.300 0.042 0.000 0.961 205 R CA -0.374 55.742 56.100 0.027 0.000 1.086 205 R CB -0.492 29.802 30.300 -0.009 0.000 1.186 205 R HN 0.441 nan 8.270 nan 0.000 0.537 206 L N 2.903 124.165 121.223 0.065 0.000 2.453 206 L HA 0.077 -0.374 4.340 -7.984 0.000 0.272 206 L C 0.179 177.136 176.870 0.144 0.000 1.182 206 L CA 0.039 54.903 54.840 0.040 0.000 0.858 206 L CB 0.044 42.169 42.059 0.110 0.000 1.120 206 L HN 0.466 nan 8.230 nan 0.000 0.474 207 H N 2.168 121.263 119.070 0.042 0.000 2.748 207 H HA -0.119 -0.353 4.556 -7.984 0.000 0.322 207 H C 0.219 175.584 175.328 0.060 0.000 1.208 207 H CA 0.674 56.750 56.048 0.046 0.000 1.151 207 H CB -1.357 28.433 29.762 0.047 0.000 1.505 207 H HN 0.803 nan 8.280 nan 0.000 0.429 208 N N -1.057 117.714 118.700 0.117 0.000 2.295 208 N HA 0.052 0.002 4.740 -7.984 0.000 0.221 208 N C 0.060 175.680 175.510 0.183 0.000 1.129 208 N CA 0.260 53.387 53.050 0.128 0.000 0.836 208 N CB 0.746 39.292 38.487 0.098 0.000 1.040 208 N HN 0.212 nan 8.380 nan 0.000 0.494 209 S N -0.595 115.185 115.700 0.134 0.000 3.581 209 S HA -0.093 -0.414 4.470 -7.984 0.000 0.354 209 S C 0.966 175.562 174.600 -0.006 0.000 1.059 209 S CA 0.973 59.237 58.200 0.107 0.000 1.060 209 S CB -1.845 61.460 63.200 0.174 0.000 0.908 209 S HN 1.291 nan 8.310 nan 0.000 0.475 210 G N -0.127 108.643 108.800 -0.049 0.000 2.176 210 G HA2 -0.306 -1.136 3.960 -7.984 0.000 0.252 210 G HA3 -0.306 -1.136 3.960 -7.984 0.000 0.252 210 G C -0.162 174.564 174.900 -0.289 0.000 1.024 210 G CA 0.647 45.650 45.100 -0.161 0.000 0.755 210 G HN 0.807 nan 8.290 nan 0.000 0.507 211 H N -0.352 118.655 119.070 -0.106 0.000 2.537 211 H HA 0.446 0.214 4.556 -7.981 0.000 0.295 211 H C 1.961 177.216 175.328 -0.122 0.000 1.054 211 H CA 1.034 56.994 56.048 -0.146 0.000 1.156 211 H CB 0.260 29.910 29.762 -0.187 0.000 1.468 211 H HN 1.106 nan 8.280 nan 0.000 0.551 212 G N 1.268 110.052 108.800 -0.027 0.000 2.620 212 G HA2 -0.437 -1.267 3.960 -7.984 0.000 0.315 212 G HA3 -0.437 -1.267 3.960 -7.984 0.000 0.315 212 G C 1.046 175.944 174.900 -0.004 0.000 1.179 212 G CA 0.611 45.696 45.100 -0.026 0.000 0.971 212 G HN 0.514 nan 8.290 nan 0.000 0.544 213 E N 0.544 120.747 120.200 0.005 0.000 2.489 213 E HA 0.310 -0.130 4.350 -7.984 0.000 0.193 213 E C 1.242 177.870 176.600 0.047 0.000 1.057 213 E CA -0.234 56.181 56.400 0.026 0.000 0.866 213 E CB 0.241 29.969 29.700 0.047 0.000 0.916 213 E HN 0.456 nan 8.360 nan 0.000 0.500 214 L N 2.330 123.561 121.223 0.013 0.000 2.455 214 L HA 0.024 -0.427 4.340 -7.984 0.000 0.272 214 L C -0.373 176.555 176.870 0.096 0.000 1.174 214 L CA -0.077 54.772 54.840 0.016 0.000 0.869 214 L CB 0.546 42.492 42.059 -0.188 0.000 1.130 214 L HN -0.123 nan 8.230 nan 0.000 0.474 215 E N 2.313 122.628 120.200 0.192 0.000 2.229 215 E HA 0.141 -0.299 4.350 -7.984 0.000 0.283 215 E C 0.838 177.587 176.600 0.249 0.000 1.030 215 E CA 0.268 56.752 56.400 0.139 0.000 0.836 215 E CB 1.282 31.011 29.700 0.050 0.000 1.068 215 E HN 0.711 nan 8.360 nan 0.000 0.401 216 T N -1.185 113.489 114.554 0.201 0.000 3.035 216 T HA -0.002 -0.443 4.350 -7.984 0.000 0.259 216 T C 0.802 175.631 174.700 0.215 0.000 1.078 216 T CA 0.341 62.590 62.100 0.248 0.000 1.132 216 T CB -0.057 68.929 68.868 0.196 0.000 0.900 216 T HN 0.519 nan 8.240 nan 0.000 0.480 217 T N -0.435 114.219 114.554 0.167 0.000 2.909 217 T HA 0.816 0.376 4.350 -7.984 0.000 0.299 217 T C -1.060 173.721 174.700 0.136 0.000 1.073 217 T CA -0.748 61.429 62.100 0.129 0.000 0.999 217 T CB 2.209 71.142 68.868 0.109 0.000 1.098 217 T HN 0.502 nan 8.240 nan 0.000 0.477 218 A N 1.658 124.539 122.820 0.102 0.000 2.594 218 A HA 0.845 0.375 4.320 -7.984 0.000 0.295 218 A C -1.982 175.623 177.584 0.034 0.000 1.071 218 A CA -0.881 51.210 52.037 0.091 0.000 0.685 218 A CB 1.874 20.943 19.000 0.116 0.000 1.285 218 A HN 1.100 nan 8.150 nan 0.000 0.405 219 L N 0.701 121.917 121.223 -0.011 0.000 2.436 219 L HA 0.796 0.345 4.340 -7.984 0.000 0.268 219 L C -1.205 175.596 176.870 -0.115 0.000 0.974 219 L CA -0.107 54.714 54.840 -0.031 0.000 0.826 219 L CB 1.691 43.748 42.059 -0.005 0.000 1.291 219 L HN 0.824 nan 8.230 nan 0.000 0.406 220 C N 3.384 122.606 119.300 -0.129 0.000 2.498 220 C HA 0.615 0.284 4.460 -7.984 0.000 0.316 220 C C -0.907 173.921 174.990 -0.271 0.000 1.209 220 C CA -0.733 58.094 59.018 -0.318 0.000 1.518 220 C CB 1.262 28.692 27.740 -0.517 0.000 2.147 220 C HN 0.785 nan 8.230 nan 0.000 0.483 221 H N 2.066 120.909 119.070 -0.379 0.000 2.587 221 H HA 0.581 0.350 4.556 -7.979 0.000 0.325 221 H C -1.700 173.480 175.328 -0.246 0.000 1.012 221 H CA -0.690 55.250 56.048 -0.180 0.000 1.213 221 H CB 0.539 30.300 29.762 -0.002 0.000 1.431 221 H HN 0.564 nan 8.280 nan 0.000 0.492 222 F N 2.502 122.597 119.950 0.242 0.000 2.443 222 F HA 0.283 0.020 4.527 -7.983 0.000 0.335 222 F C 0.862 176.829 175.800 0.278 0.000 1.104 222 F CA -0.567 57.602 58.000 0.283 0.000 1.013 222 F CB 1.911 41.034 39.000 0.205 0.000 1.136 222 F HN 0.302 nan 8.300 nan 0.000 0.470 223 T N 4.980 119.837 114.554 0.505 0.000 2.767 223 T HA 0.584 0.143 4.350 -7.984 0.000 0.288 223 T C -0.294 174.527 174.700 0.203 0.000 0.963 223 T CA -0.361 61.999 62.100 0.433 0.000 1.019 223 T CB 0.652 69.768 68.868 0.414 0.000 0.923 223 T HN 0.141 nan 8.240 nan 0.000 0.468 224 L N 2.058 123.307 121.223 0.043 0.000 2.347 224 L HA 0.475 0.024 4.340 -7.984 0.000 0.268 224 L C 0.871 177.709 176.870 -0.053 0.000 1.019 224 L CA -0.770 54.012 54.840 -0.098 0.000 0.806 224 L CB 0.536 42.432 42.059 -0.272 0.000 1.339 224 L HN 0.591 nan 8.230 nan 0.000 0.463 225 E N 0.406 120.575 120.200 -0.051 0.000 2.459 225 E HA -0.117 -0.557 4.350 -7.984 0.000 0.264 225 E C 0.106 176.657 176.600 -0.082 0.000 1.055 225 E CA 0.582 56.960 56.400 -0.037 0.000 0.957 225 E CB -0.046 29.639 29.700 -0.025 0.000 0.952 225 E HN 0.563 nan 8.360 nan 0.000 0.448 226 N N 1.683 120.343 118.700 -0.067 0.000 2.747 226 N HA -0.244 -0.294 4.740 -7.984 0.000 0.249 226 N C -1.108 174.302 175.510 -0.167 0.000 1.107 226 N CA 1.368 54.362 53.050 -0.093 0.000 0.707 226 N CB -1.059 37.374 38.487 -0.091 0.000 1.054 226 N HN 0.712 nan 8.380 nan 0.000 0.555 227 E N -2.851 117.238 120.200 -0.185 0.000 2.476 227 E HA -0.246 -0.686 4.350 -7.984 0.000 0.251 227 E C -0.684 175.418 176.600 -0.831 0.000 1.130 227 E CA 0.864 57.035 56.400 -0.383 0.000 0.736 227 E CB -1.624 27.944 29.700 -0.219 0.000 1.298 227 E HN 0.261 nan 8.360 nan 0.000 0.400 228 V N 1.530 121.111 119.914 -0.556 0.000 2.488 228 V HA 0.241 -0.430 4.120 -7.984 0.000 0.277 228 V C 0.195 175.976 176.094 -0.523 0.000 1.046 228 V CA 0.238 62.223 62.300 -0.526 0.000 0.986 228 V CB 0.103 31.762 31.823 -0.273 0.000 0.989 228 V HN 0.097 nan 8.190 nan 0.000 0.475 229 F N 2.904 122.833 119.950 -0.036 0.000 2.458 229 F HA 0.814 0.548 4.527 -7.988 0.000 0.330 229 F C 0.395 176.144 175.800 -0.084 0.000 1.082 229 F CA -1.138 56.824 58.000 -0.064 0.000 0.995 229 F CB 1.622 40.571 39.000 -0.085 0.000 1.170 229 F HN 0.502 nan 8.300 nan 0.000 0.478 230 A N 1.258 124.151 122.820 0.122 0.000 2.374 230 A HA 0.715 0.244 4.320 -7.984 0.000 0.305 230 A C -0.688 176.978 177.584 0.136 0.000 1.053 230 A CA -0.668 51.447 52.037 0.129 0.000 0.726 230 A CB 1.022 20.108 19.000 0.143 0.000 1.229 230 A HN 0.777 nan 8.150 nan 0.000 0.431 231 S N 1.341 117.102 115.700 0.102 0.000 2.565 231 S HA 0.763 0.443 4.470 -7.984 0.000 0.290 231 S C -0.757 173.945 174.600 0.171 0.000 1.150 231 S CA -0.628 57.618 58.200 0.077 0.000 1.058 231 S CB 1.507 64.726 63.200 0.030 0.000 1.032 231 S HN 1.475 nan 8.310 nan 0.000 0.510 232 L N 2.082 123.394 121.223 0.148 0.000 2.457 232 L HA 0.613 0.163 4.340 -7.984 0.000 0.266 232 L C -0.477 176.444 176.870 0.085 0.000 0.979 232 L CA -0.227 54.714 54.840 0.169 0.000 0.857 232 L CB 1.565 43.795 42.059 0.284 0.000 1.213 232 L HN 0.874 nan 8.230 nan 0.000 0.418 233 S N 5.789 121.535 115.700 0.076 0.000 2.457 233 S HA 0.808 0.488 4.470 -7.984 0.000 0.289 233 S C -0.472 174.142 174.600 0.023 0.000 1.163 233 S CA -0.398 57.830 58.200 0.047 0.000 1.078 233 S CB 0.285 63.514 63.200 0.049 0.000 0.987 233 S HN 0.534 nan 8.310 nan 0.000 0.482 234 I N 4.113 124.689 120.570 0.010 0.000 2.498 234 I HA 0.470 -0.150 4.170 -7.984 0.000 0.290 234 I C -1.201 174.913 176.117 -0.004 0.000 1.032 234 I CA -0.605 60.678 61.300 -0.028 0.000 1.073 234 I CB 2.237 40.223 38.000 -0.022 0.000 1.251 234 I HN 0.733 nan 8.210 nan 0.000 0.426 235 D N 3.153 123.532 120.400 -0.034 0.000 2.661 235 D HA 0.255 0.104 4.640 -7.984 0.000 0.228 235 D C -1.121 175.202 176.300 0.038 0.000 1.210 235 D CA -0.568 53.454 54.000 0.036 0.000 0.826 235 D CB 1.084 41.923 40.800 0.064 0.000 1.542 235 D HN 0.446 nan 8.370 nan 0.000 0.447 236 Y N 0.687 121.064 120.300 0.128 0.000 2.801 236 Y HA 0.346 0.113 4.550 -7.971 0.000 0.318 236 Y C 0.282 176.253 175.900 0.119 0.000 1.073 236 Y CA -0.402 57.794 58.100 0.160 0.000 1.360 236 Y CB 0.448 39.004 38.460 0.160 0.000 1.220 236 Y HN 0.272 nan 8.280 nan 0.000 0.536 237 L N 0.358 121.722 121.223 0.235 0.000 3.017 237 L HA 0.265 -0.185 4.340 -7.984 0.000 0.255 237 L C 0.572 177.522 176.870 0.134 0.000 1.247 237 L CA -0.151 54.787 54.840 0.162 0.000 1.038 237 L CB 0.201 42.328 42.059 0.115 0.000 1.380 237 L HN 0.089 nan 8.230 nan 0.000 0.548 238 R N 2.496 123.095 120.500 0.165 0.000 2.404 238 R HA 0.178 -0.273 4.340 -7.984 0.000 0.315 238 R C -2.196 174.179 176.300 0.125 0.000 1.032 238 R CA -1.366 54.815 56.100 0.136 0.000 0.992 238 R CB 0.474 30.871 30.300 0.162 0.000 0.959 238 R HN -0.099 nan 8.270 nan 0.000 0.428 239 P HA -0.072 nan 4.420 nan 0.000 0.265 239 P C 0.025 177.374 177.300 0.082 0.000 1.187 239 P CA -0.081 63.065 63.100 0.077 0.000 0.766 239 P CB 0.714 32.449 31.700 0.057 0.000 0.820 240 Q N 2.269 122.113 119.800 0.073 0.000 2.197 240 Q HA -0.128 -0.578 4.340 -7.984 0.000 0.207 240 Q C 2.213 178.250 176.000 0.061 0.000 0.984 240 Q CA 2.212 58.056 55.803 0.069 0.000 0.869 240 Q CB -1.087 27.683 28.738 0.053 0.000 0.906 240 Q HN 0.736 nan 8.270 nan 0.000 0.426 241 G N 0.533 109.365 108.800 0.052 0.000 2.559 241 G HA2 0.051 -0.779 3.960 -7.984 0.000 0.216 241 G HA3 0.051 -0.779 3.960 -7.984 0.000 0.216 241 G C 0.565 175.495 174.900 0.050 0.000 1.126 241 G CA 0.538 45.666 45.100 0.045 0.000 0.778 241 G HN 0.424 nan 8.290 nan 0.000 0.543 242 A N 1.030 123.886 122.820 0.060 0.000 2.483 242 A HA 0.456 -0.014 4.320 -7.984 0.000 0.238 242 A C -0.155 177.468 177.584 0.064 0.000 1.070 242 A CA -0.610 51.463 52.037 0.061 0.000 0.770 242 A CB 0.671 19.713 19.000 0.071 0.000 1.008 242 A HN 0.164 nan 8.150 nan 0.000 0.497 243 P HA -0.015 nan 4.420 nan 0.000 0.223 243 P C 0.520 177.864 177.300 0.074 0.000 1.151 243 P CA 1.616 64.749 63.100 0.057 0.000 0.787 243 P CB -0.147 31.580 31.700 0.044 0.000 0.788 244 T N -3.838 110.766 114.554 0.083 0.000 2.916 244 T HA 0.264 -0.177 4.350 -7.984 0.000 0.292 244 T C 1.191 175.976 174.700 0.141 0.000 1.064 244 T CA -0.590 61.577 62.100 0.111 0.000 1.011 244 T CB 0.979 69.889 68.868 0.070 0.000 1.152 244 T HN 0.136 nan 8.240 nan 0.000 0.510 245 H N 0.477 119.620 119.070 0.123 0.000 2.546 245 H HA 0.121 -0.111 4.556 -7.981 0.000 0.277 245 H C -0.474 175.020 175.328 0.276 0.000 1.004 245 H CA 0.674 56.817 56.048 0.159 0.000 1.231 245 H CB 0.005 29.831 29.762 0.106 0.000 1.382 245 H HN 0.789 nan 8.280 nan 0.000 0.580 246 D N -0.237 120.024 120.400 -0.232 0.000 2.596 246 D HA 0.292 0.141 4.640 -7.984 0.000 0.234 246 D C -1.287 174.999 176.300 -0.023 0.000 1.181 246 D CA -0.833 53.109 54.000 -0.097 0.000 0.856 246 D CB 1.990 42.649 40.800 -0.236 0.000 1.498 246 D HN 0.069 nan 8.370 nan 0.000 0.446 247 D N 0.328 120.727 120.400 -0.001 0.000 2.472 247 D HA 0.203 0.053 4.640 -7.984 0.000 0.248 247 D C -1.461 174.870 176.300 0.052 0.000 1.271 247 D CA -0.289 53.723 54.000 0.020 0.000 0.888 247 D CB 0.416 41.229 40.800 0.021 0.000 1.337 247 D HN 0.131 nan 8.370 nan 0.000 0.526 248 D N 1.948 122.423 120.400 0.123 0.000 2.264 248 D HA 0.446 0.295 4.640 -7.984 0.000 0.250 248 D C 0.565 176.981 176.300 0.193 0.000 1.113 248 D CA 0.054 54.224 54.000 0.282 0.000 0.871 248 D CB 1.306 42.387 40.800 0.469 0.000 1.167 248 D HN 0.329 nan 8.370 nan 0.000 0.447 252 I N 4.778 125.355 120.570 0.011 0.000 2.382 252 I HA 0.335 -0.286 4.170 -7.984 0.000 0.285 252 I C -0.387 175.724 176.117 -0.010 0.000 1.007 252 I CA -0.850 60.447 61.300 -0.004 0.000 1.142 252 I CB 2.021 40.003 38.000 -0.031 0.000 1.289 252 I HN 0.181 nan 8.210 nan 0.000 0.453 253 V N 5.738 125.647 119.914 -0.009 0.000 2.370 253 V HA 0.741 0.071 4.120 -7.984 0.000 0.283 253 V C 0.656 176.734 176.094 -0.026 0.000 1.023 253 V CA -0.296 61.997 62.300 -0.010 0.000 0.857 253 V CB 1.095 32.918 31.823 0.001 0.000 0.985 253 V HN 0.876 nan 8.190 nan 0.000 0.443 254 G N 2.314 111.098 108.800 -0.028 0.000 2.932 254 G HA2 0.492 -0.338 3.960 -7.984 0.000 0.283 254 G HA3 0.492 -0.338 3.960 -7.984 0.000 0.283 254 G C 0.905 175.787 174.900 -0.031 0.000 1.336 254 G CA 0.321 45.399 45.100 -0.037 0.000 1.056 254 G HN 0.669 nan 8.290 nan 0.000 0.522 255 T N -2.458 112.075 114.554 -0.034 0.000 2.995 255 T HA 0.003 -0.438 4.350 -7.984 0.000 0.269 255 T C 1.689 176.375 174.700 -0.022 0.000 1.091 255 T CA 0.817 62.901 62.100 -0.028 0.000 1.128 255 T CB 0.027 68.876 68.868 -0.031 0.000 0.891 255 T HN 0.415 nan 8.240 nan 0.000 0.492 256 R N 0.258 120.744 120.500 -0.023 0.000 2.446 256 R HA 0.487 0.037 4.340 -7.984 0.000 0.254 256 R C 0.843 177.134 176.300 -0.014 0.000 0.918 256 R CA 0.137 56.225 56.100 -0.019 0.000 1.069 256 R CB 1.383 31.670 30.300 -0.022 0.000 1.194 256 R HN 0.465 nan 8.270 nan 0.000 0.534 257 G N 0.577 109.368 108.800 -0.015 0.000 2.559 257 G HA2 0.545 -0.285 3.960 -7.984 0.000 0.291 257 G HA3 0.545 -0.285 3.960 -7.984 0.000 0.291 257 G C -1.652 173.245 174.900 -0.004 0.000 1.424 257 G CA -0.663 44.433 45.100 -0.007 0.000 0.786 257 G HN -0.027 nan 8.290 nan 0.000 0.485 258 I N 0.534 121.111 120.570 0.011 0.000 2.478 258 I HA 0.406 -0.214 4.170 -7.984 0.000 0.287 258 I C -0.549 175.586 176.117 0.029 0.000 1.042 258 I CA -0.972 60.338 61.300 0.016 0.000 1.067 258 I CB 2.204 40.219 38.000 0.025 0.000 1.233 258 I HN 0.178 nan 8.210 nan 0.000 0.431 259 V N 5.715 125.633 119.914 0.007 0.000 2.472 259 V HA 0.407 -0.263 4.120 -7.984 0.000 0.290 259 V C -0.213 175.892 176.094 0.018 0.000 1.037 259 V CA -0.378 61.924 62.300 0.004 0.000 0.908 259 V CB 1.898 33.693 31.823 -0.047 0.000 0.985 259 V HN 0.721 nan 8.190 nan 0.000 0.454 260 E N 2.869 123.107 120.200 0.063 0.000 2.248 260 E HA 0.653 0.213 4.350 -7.984 0.000 0.267 260 E C -1.785 174.848 176.600 0.055 0.000 0.877 260 E CA -0.552 55.890 56.400 0.070 0.000 0.759 260 E CB 2.354 32.121 29.700 0.112 0.000 1.182 260 E HN 0.439 nan 8.360 nan 0.000 0.418 261 V N 5.803 125.685 119.914 -0.054 0.000 2.384 261 V HA 0.572 -0.098 4.120 -7.984 0.000 0.287 261 V C -0.202 175.841 176.094 -0.085 0.000 1.020 261 V CA -0.578 61.621 62.300 -0.168 0.000 0.850 261 V CB 1.194 32.714 31.823 -0.505 0.000 0.987 261 V HN 0.638 nan 8.190 nan 0.000 0.436 262 I N 4.242 124.800 120.570 -0.019 0.000 2.710 262 I HA 0.370 -0.251 4.170 -7.984 0.000 0.290 262 I C 0.212 176.330 176.117 0.001 0.000 1.318 262 I CA -0.254 61.051 61.300 0.008 0.000 1.045 262 I CB 1.567 39.589 38.000 0.037 0.000 1.307 262 I HN 0.872 nan 8.210 nan 0.000 0.424 263 N N 6.034 124.703 118.700 -0.053 0.000 2.754 263 N HA -0.184 -0.234 4.740 -7.984 0.000 0.248 263 N C -0.154 175.256 175.510 -0.167 0.000 1.093 263 N CA 1.311 54.325 53.050 -0.060 0.000 0.699 263 N CB -0.368 38.130 38.487 0.018 0.000 1.016 263 N HN 0.931 nan 8.380 nan 0.000 0.552 264 E N -2.237 117.726 120.200 -0.395 0.000 2.660 264 E HA -0.270 -0.711 4.350 -7.984 0.000 0.260 264 E C -0.284 176.047 176.600 -0.449 0.000 1.122 264 E CA 1.116 57.019 56.400 -0.828 0.000 0.755 264 E CB -0.823 28.532 29.700 -0.576 0.000 1.345 264 E HN 0.605 nan 8.360 nan 0.000 0.421 265 R N -0.566 119.768 120.500 -0.276 0.000 2.854 265 R HA 0.667 0.217 4.340 -7.984 0.000 0.271 265 R C -0.811 175.296 176.300 -0.321 0.000 0.994 265 R CA -0.830 55.112 56.100 -0.264 0.000 0.945 265 R CB 2.256 32.438 30.300 -0.197 0.000 1.194 265 R HN -0.102 nan 8.270 nan 0.000 0.476 266 V N 2.538 122.127 119.914 -0.541 0.000 2.540 266 V HA 0.544 -0.126 4.120 -7.984 0.000 0.302 266 V C -1.175 174.494 176.094 -0.708 0.000 1.035 266 V CA -0.637 61.406 62.300 -0.429 0.000 0.873 266 V CB 1.431 33.089 31.823 -0.274 0.000 0.992 266 V HN 0.508 nan 8.190 nan 0.000 0.428 267 F N 4.720 124.609 119.950 -0.100 0.000 2.532 267 F HA 0.754 0.484 4.527 -7.995 0.000 0.321 267 F C -0.414 175.336 175.800 -0.083 0.000 1.089 267 F CA -0.847 57.087 58.000 -0.109 0.000 0.926 267 F CB 1.953 40.931 39.000 -0.036 0.000 1.168 267 F HN 0.316 nan 8.300 nan 0.000 0.459 268 L N 2.174 123.422 121.223 0.041 0.000 2.362 268 L HA 0.769 0.319 4.340 -7.984 0.000 0.275 268 L C -0.767 176.147 176.870 0.072 0.000 0.998 268 L CA -0.019 54.839 54.840 0.031 0.000 0.820 268 L CB 1.964 44.004 42.059 -0.031 0.000 1.270 268 L HN 0.611 nan 8.230 nan 0.000 0.415 269 T N 3.925 118.549 114.554 0.116 0.000 2.809 269 T HA 0.735 0.295 4.350 -7.984 0.000 0.284 269 T C -1.111 173.624 174.700 0.058 0.000 0.992 269 T CA -0.480 61.700 62.100 0.133 0.000 0.957 269 T CB 1.335 70.305 68.868 0.170 0.000 0.942 269 T HN 0.784 nan 8.240 nan 0.000 0.439 270 D N 0.981 121.407 120.400 0.042 0.000 3.236 270 D HA 0.180 0.029 4.640 -7.984 0.000 0.325 270 D C 1.100 177.410 176.300 0.015 0.000 1.352 270 D CA -0.735 53.276 54.000 0.018 0.000 0.979 270 D CB 0.005 40.806 40.800 0.003 0.000 1.410 270 D HN 0.406 nan 8.370 nan 0.000 0.588 271 E N 0.607 120.810 120.200 0.005 0.000 2.086 271 E HA -0.265 -0.705 4.350 -7.984 0.000 0.205 271 E C 1.185 177.788 176.600 0.006 0.000 1.027 271 E CA 1.422 57.823 56.400 0.003 0.000 0.830 271 E CB -0.479 29.219 29.700 -0.003 0.000 0.751 271 E HN 0.366 nan 8.360 nan 0.000 0.456 272 K N 0.961 121.364 120.400 0.004 0.000 2.551 272 K HA 0.184 -0.286 4.320 -7.984 0.000 0.192 272 K C 0.497 177.105 176.600 0.014 0.000 1.027 272 K CA 0.296 56.586 56.287 0.004 0.000 1.059 272 K CB 0.458 32.956 32.500 -0.004 0.000 0.831 272 K HN 0.342 nan 8.250 nan 0.000 0.508 273 G N 0.988 109.805 108.800 0.028 0.000 2.466 273 G HA2 -0.221 -1.051 3.960 -7.984 0.000 0.316 273 G HA3 -0.221 -1.051 3.960 -7.984 0.000 0.316 273 G C -1.611 173.347 174.900 0.097 0.000 1.270 273 G CA -0.862 44.271 45.100 0.056 0.000 0.982 273 G HN 0.375 nan 8.290 nan 0.000 0.506 274 H N 1.539 120.618 119.070 0.014 0.000 2.476 274 H HA 0.690 0.454 4.556 -7.987 0.000 0.328 274 H C 0.367 175.727 175.328 0.055 0.000 1.073 274 H CA -0.126 55.941 56.048 0.032 0.000 1.229 274 H CB 0.813 30.585 29.762 0.017 0.000 1.432 274 H HN 0.895 nan 8.280 nan 0.000 0.477 275 R N 3.259 123.522 120.500 -0.394 0.000 2.707 275 R HA 0.270 -0.180 4.340 -7.984 0.000 0.272 275 R C -1.191 174.969 176.300 -0.234 0.000 1.011 275 R CA -1.066 54.882 56.100 -0.254 0.000 0.893 275 R CB 1.768 31.997 30.300 -0.117 0.000 1.233 275 R HN 0.541 nan 8.270 nan 0.000 0.464 276 E N 1.753 121.863 120.200 -0.150 0.000 2.354 276 E HA 0.256 -0.184 4.350 -7.984 0.000 0.269 276 E C -0.909 175.519 176.600 -0.286 0.000 1.036 276 E CA -0.668 55.535 56.400 -0.330 0.000 0.876 276 E CB 1.372 30.884 29.700 -0.313 0.000 1.009 276 E HN 0.379 nan 8.360 nan 0.000 0.416 277 V N 6.551 126.255 119.914 -0.349 0.000 2.472 277 V HA 0.355 -0.315 4.120 -7.984 0.000 0.290 277 V C -1.921 174.046 176.094 -0.211 0.000 1.037 277 V CA -1.659 60.505 62.300 -0.227 0.000 0.908 277 V CB 1.221 32.927 31.823 -0.195 0.000 0.985 277 V HN 0.806 nan 8.190 nan 0.000 0.454 278 P HA 0.266 nan 4.420 nan 0.000 0.271 278 P C -0.948 176.292 177.300 -0.100 0.000 1.218 278 P CA -0.213 62.820 63.100 -0.112 0.000 0.780 278 P CB 0.819 32.472 31.700 -0.078 0.000 0.901 279 L N 2.369 123.543 121.223 -0.081 0.000 2.312 279 L HA 0.314 -0.136 4.340 -7.984 0.000 0.281 279 L C 1.216 178.068 176.870 -0.030 0.000 1.070 279 L CA -1.220 53.585 54.840 -0.057 0.000 0.805 279 L CB 1.236 43.274 42.059 -0.034 0.000 1.174 279 L HN 0.252 nan 8.230 nan 0.000 0.434 280 V N -0.021 119.879 119.914 -0.023 0.000 3.503 280 V HA 0.143 -0.527 4.120 -7.984 0.000 0.300 280 V C 0.316 176.419 176.094 0.016 0.000 1.099 280 V CA -0.700 61.597 62.300 -0.005 0.000 1.117 280 V CB 0.714 32.535 31.823 -0.004 0.000 1.122 280 V HN 0.934 nan 8.190 nan 0.000 0.476 281 E N 1.384 121.599 120.200 0.024 0.000 2.392 281 E HA 0.214 -0.226 4.350 -7.984 0.000 0.264 281 E C 0.330 176.967 176.600 0.063 0.000 1.024 281 E CA -0.559 55.865 56.400 0.040 0.000 0.903 281 E CB 0.619 30.341 29.700 0.037 0.000 0.963 281 E HN 0.857 nan 8.360 nan 0.000 0.432 282 K N 2.366 122.813 120.400 0.078 0.000 2.397 282 K HA 0.227 -0.243 4.320 -7.984 0.000 0.265 282 K C 0.264 176.943 176.600 0.132 0.000 0.982 282 K CA -0.039 56.314 56.287 0.110 0.000 0.931 282 K CB 0.702 33.272 32.500 0.117 0.000 0.943 282 K HN 0.484 nan 8.250 nan 0.000 0.501 283 G N 0.251 109.172 108.800 0.201 0.000 2.753 283 G HA2 0.318 -0.513 3.960 -7.984 0.000 0.285 283 G HA3 0.318 -0.513 3.960 -7.984 0.000 0.285 283 G C -1.237 173.781 174.900 0.197 0.000 1.344 283 G CA -0.481 44.778 45.100 0.264 0.000 1.050 283 G HN 0.525 nan 8.290 nan 0.000 0.532 284 Q N -0.332 119.503 119.800 0.058 0.000 2.275 284 Q HA 0.182 -0.268 4.340 -7.984 0.000 0.258 284 Q C 0.639 176.332 176.000 -0.511 0.000 0.960 284 Q CA -0.622 55.100 55.803 -0.134 0.000 0.801 284 Q CB 2.503 31.241 28.738 -0.001 0.000 1.302 284 Q HN 0.584 nan 8.270 nan 0.000 0.433 285 I N 3.661 123.679 120.570 -0.920 0.000 2.194 285 I HA -0.253 -0.873 4.170 -7.984 0.000 0.246 285 I C 1.265 177.127 176.117 -0.426 0.000 1.093 285 I CA 1.462 62.101 61.300 -1.100 0.000 1.355 285 I CB 0.045 37.587 38.000 -0.763 0.000 1.046 285 I HN 0.653 nan 8.210 nan 0.000 0.413 286 F N 1.643 121.330 119.950 -0.440 0.000 2.367 286 F HA -0.090 -0.356 4.527 -7.988 0.000 0.298 286 F C 2.264 177.941 175.800 -0.206 0.000 1.094 286 F CA 1.297 59.020 58.000 -0.461 0.000 1.409 286 F CB -0.205 38.531 39.000 -0.440 0.000 1.064 286 F HN 0.098 nan 8.300 nan 0.000 0.528 287 E N -0.279 119.847 120.200 -0.124 0.000 2.085 287 E HA -0.268 -0.709 4.350 -7.984 0.000 0.194 287 E C 1.717 178.217 176.600 -0.166 0.000 0.994 287 E CA 1.533 57.856 56.400 -0.128 0.000 0.801 287 E CB -0.229 29.442 29.700 -0.047 0.000 0.743 287 E HN 0.320 nan 8.360 nan 0.000 0.453 288 D N -0.233 120.078 120.400 -0.148 0.000 2.117 288 D HA -0.150 -0.300 4.640 -7.984 0.000 0.198 288 D C 1.573 177.779 176.300 -0.156 0.000 0.982 288 D CA 0.589 54.535 54.000 -0.089 0.000 0.828 288 D CB -0.122 40.706 40.800 0.046 0.000 0.967 288 D HN 0.058 nan 8.370 nan 0.000 0.464 289 F N 0.772 120.496 119.950 -0.376 0.000 2.095 289 F HA -0.145 -0.411 4.527 -7.987 0.000 0.298 289 F C 2.057 177.535 175.800 -0.536 0.000 1.104 289 F CA 1.341 59.077 58.000 -0.440 0.000 1.232 289 F CB -0.272 38.336 39.000 -0.655 0.000 0.987 289 F HN -0.034 nan 8.300 nan 0.000 0.475 290 L N -0.126 120.866 121.223 -0.384 0.000 2.046 290 L HA -0.228 -0.678 4.340 -7.984 0.000 0.208 290 L C 2.662 179.349 176.870 -0.305 0.000 1.077 290 L CA 1.476 56.102 54.840 -0.355 0.000 0.747 290 L CB -0.686 41.169 42.059 -0.340 0.000 0.896 290 L HN 0.055 nan 8.230 nan 0.000 0.432 291 R N -0.102 120.240 120.500 -0.263 0.000 2.105 291 R HA -0.233 -0.683 4.340 -7.984 0.000 0.239 291 R C 2.206 178.322 176.300 -0.307 0.000 1.135 291 R CA 1.679 57.645 56.100 -0.224 0.000 0.967 291 R CB -0.251 29.954 30.300 -0.158 0.000 0.861 291 R HN 0.348 nan 8.270 nan 0.000 0.442 292 E N 0.977 120.904 120.200 -0.455 0.000 2.077 292 E HA -0.168 -0.608 4.350 -7.984 0.000 0.193 292 E C 1.774 177.988 176.600 -0.643 0.000 0.989 292 E CA 1.189 57.202 56.400 -0.646 0.000 0.800 292 E CB 0.005 29.052 29.700 -1.088 0.000 0.746 292 E HN 0.103 nan 8.360 nan 0.000 0.452 293 I N 0.832 121.004 120.570 -0.664 0.000 2.226 293 I HA -0.192 -0.812 4.170 -7.984 0.000 0.245 293 I C 2.061 178.000 176.117 -0.296 0.000 1.100 293 I CA 1.414 62.386 61.300 -0.547 0.000 1.374 293 I CB -0.946 36.769 38.000 -0.474 0.000 1.057 293 I HN 0.167 nan 8.210 nan 0.000 0.413 294 R N 0.493 120.851 120.500 -0.236 0.000 2.313 294 R HA 0.138 -0.312 4.340 -7.984 0.000 0.199 294 R C 1.379 177.601 176.300 -0.130 0.000 0.958 294 R CA 0.604 56.619 56.100 -0.141 0.000 1.047 294 R CB -0.129 30.103 30.300 -0.113 0.000 0.955 294 R HN 0.499 nan 8.270 nan 0.000 0.481 295 G N 1.251 109.948 108.800 -0.172 0.000 2.155 295 G HA2 -0.344 -1.175 3.960 -7.984 0.000 0.257 295 G HA3 -0.344 -1.175 3.960 -7.984 0.000 0.257 295 G C 0.536 175.364 174.900 -0.120 0.000 0.983 295 G CA 0.333 45.349 45.100 -0.140 0.000 0.676 295 G HN 0.458 nan 8.290 nan 0.000 0.528 296 Q N -0.207 119.515 119.800 -0.131 0.000 2.322 296 Q HA 0.462 0.012 4.340 -7.984 0.000 0.203 296 Q C 1.129 177.068 176.000 -0.102 0.000 0.923 296 Q CA 0.449 56.191 55.803 -0.101 0.000 0.949 296 Q CB 0.595 29.278 28.738 -0.092 0.000 1.039 296 Q HN 1.382 nan 8.270 nan 0.000 0.496 297 G N 0.394 109.117 108.800 -0.128 0.000 2.337 297 G HA2 0.004 -0.826 3.960 -7.984 0.000 0.310 297 G HA3 0.004 -0.826 3.960 -7.984 0.000 0.310 297 G C -1.675 173.128 174.900 -0.161 0.000 1.534 297 G CA -1.084 43.947 45.100 -0.115 0.000 0.982 297 G HN -0.165 nan 8.290 nan 0.000 0.672 298 K N 0.177 120.503 120.400 -0.123 0.000 2.227 298 K HA 0.492 0.022 4.320 -7.984 0.000 0.280 298 K C 0.846 177.381 176.600 -0.109 0.000 1.041 298 K CA -0.393 55.810 56.287 -0.141 0.000 0.905 298 K CB 1.327 33.782 32.500 -0.075 0.000 1.068 298 K HN 0.752 nan 8.250 nan 0.000 0.470 302 T N 2.108 116.655 114.554 -0.013 0.000 2.918 302 T HA 0.562 0.122 4.350 -7.984 0.000 0.283 302 T C -1.595 172.927 174.700 -0.297 0.000 1.001 302 T CA -1.861 60.210 62.100 -0.048 0.000 1.041 302 T CB 2.194 71.063 68.868 0.001 0.000 1.028 302 T HN 0.330 nan 8.240 nan 0.000 0.511 303 P HA -0.130 nan 4.420 nan 0.000 0.216 303 P C 1.252 178.225 177.300 -0.544 0.000 1.157 303 P CA 1.239 63.696 63.100 -1.071 0.000 0.880 303 P CB 0.042 30.982 31.700 -1.266 0.000 0.791 304 E N -0.543 119.507 120.200 -0.250 0.000 2.058 304 E HA -0.189 -0.630 4.350 -7.984 0.000 0.194 304 E C 1.814 178.342 176.600 -0.120 0.000 0.997 304 E CA 1.378 57.718 56.400 -0.101 0.000 0.801 304 E CB -1.063 28.637 29.700 0.001 0.000 0.746 304 E HN 0.279 nan 8.360 nan 0.000 0.450 305 D N -0.217 120.116 120.400 -0.111 0.000 2.104 305 D HA -0.112 -0.263 4.640 -7.984 0.000 0.194 305 D C 1.967 178.130 176.300 -0.228 0.000 0.994 305 D CA 1.293 55.209 54.000 -0.140 0.000 0.830 305 D CB -0.365 40.377 40.800 -0.096 0.000 0.959 305 D HN 0.036 nan 8.370 nan 0.000 0.452 306 S N 0.006 115.596 115.700 -0.183 0.000 2.383 306 S HA -0.048 -0.368 4.470 -7.984 0.000 0.227 306 S C 2.186 176.771 174.600 -0.024 0.000 1.026 306 S CA 0.390 58.553 58.200 -0.062 0.000 0.981 306 S CB -0.031 63.143 63.200 -0.044 0.000 0.818 306 S HN 0.257 nan 8.310 nan 0.000 0.472 307 I N 0.802 121.343 120.570 -0.048 0.000 2.202 307 I HA -0.148 -0.768 4.170 -7.984 0.000 0.242 307 I C 2.283 178.353 176.117 -0.079 0.000 1.091 307 I CA 0.798 62.091 61.300 -0.012 0.000 1.368 307 I CB -0.269 37.743 38.000 0.020 0.000 1.058 307 I HN 0.234 nan 8.210 nan 0.000 0.410 308 L N 0.691 121.819 121.223 -0.157 0.000 2.046 308 L HA -0.194 -0.644 4.340 -7.984 0.000 0.208 308 L C 2.715 179.390 176.870 -0.326 0.000 1.077 308 L CA 2.517 57.210 54.840 -0.244 0.000 0.747 308 L CB -0.934 40.909 42.059 -0.360 0.000 0.896 308 L HN 0.436 nan 8.230 nan 0.000 0.432 309 T N -5.514 108.825 114.554 -0.359 0.000 2.904 309 T HA -0.133 -0.574 4.350 -7.984 0.000 0.267 309 T C 1.804 176.365 174.700 -0.232 0.000 1.059 309 T CA 1.565 63.433 62.100 -0.387 0.000 1.137 309 T CB -0.952 67.639 68.868 -0.460 0.000 0.879 309 T HN 0.309 nan 8.240 nan 0.000 0.467 310 T N 1.636 116.110 114.554 -0.134 0.000 2.737 310 T HA -0.056 -0.496 4.350 -7.984 0.000 0.265 310 T C 1.818 176.456 174.700 -0.104 0.000 1.038 310 T CA 1.504 63.546 62.100 -0.095 0.000 1.144 310 T CB -0.364 68.471 68.868 -0.056 0.000 0.866 310 T HN 0.627 nan 8.240 nan 0.000 0.434 311 E N 0.530 120.687 120.200 -0.072 0.000 2.049 311 E HA -0.161 -0.601 4.350 -7.984 0.000 0.198 311 E C 2.139 178.745 176.600 0.011 0.000 1.007 311 E CA 1.319 57.733 56.400 0.023 0.000 0.809 311 E CB -0.259 29.462 29.700 0.034 0.000 0.749 311 E HN 0.496 nan 8.360 nan 0.000 0.450 312 I N 0.982 121.467 120.570 -0.142 0.000 2.226 312 I HA -0.275 -0.895 4.170 -7.984 0.000 0.245 312 I C 2.635 178.724 176.117 -0.047 0.000 1.100 312 I CA 1.059 62.252 61.300 -0.177 0.000 1.374 312 I CB -0.379 37.274 38.000 -0.579 0.000 1.057 312 I HN 0.184 nan 8.210 nan 0.000 0.413 313 A N 1.033 123.798 122.820 -0.093 0.000 1.908 313 A HA -0.177 -0.647 4.320 -7.984 0.000 0.218 313 A C 2.298 179.856 177.584 -0.043 0.000 1.181 313 A CA 1.594 53.603 52.037 -0.048 0.000 0.627 313 A CB -0.901 18.044 19.000 -0.092 0.000 0.818 313 A HN 0.415 nan 8.150 nan 0.000 0.445 314 L N -1.532 119.624 121.223 -0.111 0.000 2.156 314 L HA -0.134 -0.584 4.340 -7.984 0.000 0.208 314 L C 2.549 179.439 176.870 0.034 0.000 1.095 314 L CA 1.494 56.189 54.840 -0.242 0.000 0.770 314 L CB -0.395 41.179 42.059 -0.808 0.000 0.914 314 L HN 0.239 nan 8.230 nan 0.000 0.439 315 K N 0.602 121.142 120.400 0.233 0.000 2.026 315 K HA -0.110 -0.580 4.320 -7.984 0.000 0.208 315 K C 2.182 178.877 176.600 0.159 0.000 1.048 315 K CA 1.541 58.002 56.287 0.292 0.000 0.929 315 K CB -0.409 32.230 32.500 0.233 0.000 0.713 315 K HN 0.244 nan 8.250 nan 0.000 0.439 316 A N 0.545 123.443 122.820 0.130 0.000 1.933 316 A HA -0.184 -0.654 4.320 -7.984 0.000 0.218 316 A C 2.132 179.696 177.584 -0.033 0.000 1.175 316 A CA 1.687 53.757 52.037 0.054 0.000 0.628 316 A CB -0.488 18.584 19.000 0.120 0.000 0.814 316 A HN 0.283 nan 8.150 nan 0.000 0.444 317 R N -0.887 119.610 120.500 -0.004 0.000 2.096 317 R HA -0.119 -0.570 4.340 -7.984 0.000 0.235 317 R C 2.045 178.331 176.300 -0.023 0.000 1.127 317 R CA 1.571 57.658 56.100 -0.022 0.000 0.968 317 R CB -0.382 29.922 30.300 0.008 0.000 0.861 317 R HN 0.449 nan 8.270 nan 0.000 0.440 318 L N 0.470 121.721 121.223 0.047 0.000 1.994 318 L HA -0.168 -0.618 4.340 -7.984 0.000 0.208 318 L C 2.359 179.237 176.870 0.014 0.000 1.071 318 L CA 2.235 57.125 54.840 0.083 0.000 0.745 318 L CB -0.920 41.256 42.059 0.194 0.000 0.892 318 L HN 0.135 nan 8.230 nan 0.000 0.431 319 S N -0.779 114.916 115.700 -0.009 0.000 2.368 319 S HA -0.295 -0.615 4.470 -7.984 0.000 0.226 319 S C 2.129 176.626 174.600 -0.172 0.000 1.044 319 S CA 1.744 59.907 58.200 -0.062 0.000 1.062 319 S CB -0.620 62.533 63.200 -0.079 0.000 0.931 319 S HN 0.668 nan 8.310 nan 0.000 0.440 320 A N 0.869 123.507 122.820 -0.303 0.000 1.930 320 A HA -0.070 -0.541 4.320 -7.984 0.000 0.217 320 A C 1.879 179.236 177.584 -0.379 0.000 1.175 320 A CA 1.809 53.525 52.037 -0.535 0.000 0.627 320 A CB -0.768 17.607 19.000 -1.043 0.000 0.815 320 A HN 0.578 nan 8.150 nan 0.000 0.443 321 D N -0.716 119.581 120.400 -0.173 0.000 2.183 321 D HA -0.074 -0.225 4.640 -7.984 0.000 0.203 321 D C 1.990 178.316 176.300 0.043 0.000 0.969 321 D CA 1.922 55.952 54.000 0.050 0.000 0.842 321 D CB -0.176 40.684 40.800 0.101 0.000 0.957 321 D HN 0.631 nan 8.370 nan 0.000 0.484 322 T N -4.380 110.182 114.554 0.013 0.000 3.010 322 T HA 0.351 -0.089 4.350 -7.984 0.000 0.257 322 T C 1.642 176.364 174.700 0.037 0.000 1.020 322 T CA 0.546 62.667 62.100 0.034 0.000 0.938 322 T CB 0.724 69.617 68.868 0.041 0.000 1.049 322 T HN 0.123 nan 8.240 nan 0.000 0.522 323 G N 1.973 110.786 108.800 0.023 0.000 2.168 323 G HA2 -0.228 -1.058 3.960 -7.984 0.000 0.257 323 G HA3 -0.228 -1.058 3.960 -7.984 0.000 0.257 323 G C -0.155 174.829 174.900 0.141 0.000 0.997 323 G CA 0.341 45.485 45.100 0.075 0.000 0.708 323 G HN 0.717 nan 8.290 nan 0.000 0.520 324 Q N -0.592 119.273 119.800 0.108 0.000 2.301 324 Q HA 0.639 0.189 4.340 -7.984 0.000 0.267 324 Q C 0.509 176.611 176.000 0.170 0.000 1.035 324 Q CA -1.120 54.756 55.803 0.121 0.000 0.856 324 Q CB 1.696 30.474 28.738 0.067 0.000 1.337 324 Q HN 0.343 nan 8.270 nan 0.000 0.450 325 I N 1.129 121.794 120.570 0.158 0.000 2.683 325 I HA -0.014 -0.634 4.170 -7.984 0.000 0.286 325 I C -0.161 176.012 176.117 0.092 0.000 1.175 325 I CA 0.085 61.468 61.300 0.139 0.000 1.429 325 I CB 0.315 38.343 38.000 0.046 0.000 1.371 325 I HN 0.152 nan 8.210 nan 0.000 0.569 326 V N 7.757 127.730 119.914 0.099 0.000 2.459 326 V HA 0.358 -0.312 4.120 -7.984 0.000 0.295 326 V C 0.128 176.282 176.094 0.099 0.000 1.029 326 V CA -0.738 61.613 62.300 0.084 0.000 0.874 326 V CB 1.594 33.470 31.823 0.089 0.000 0.985 326 V HN 0.438 nan 8.190 nan 0.000 0.438 327 L N 5.086 126.353 121.223 0.073 0.000 2.349 327 L HA 0.415 -0.035 4.340 -7.984 0.000 0.275 327 L C 0.777 177.695 176.870 0.080 0.000 1.115 327 L CA 0.174 55.062 54.840 0.080 0.000 0.820 327 L CB 1.065 43.154 42.059 0.051 0.000 1.135 327 L HN 0.612 nan 8.230 nan 0.000 0.445 328 I N 0.038 120.675 120.570 0.113 0.000 2.900 328 I HA 0.057 -0.563 4.170 -7.984 0.000 0.251 328 I C 0.905 177.067 176.117 0.075 0.000 1.102 328 I CA -0.002 61.361 61.300 0.105 0.000 1.457 328 I CB 0.239 38.341 38.000 0.169 0.000 1.285 328 I HN 0.578 nan 8.210 nan 0.000 0.459 329 E N 1.496 121.753 120.200 0.095 0.000 2.437 329 E HA 0.340 -0.100 4.350 -7.984 0.000 0.263 329 E C 0.268 176.895 176.600 0.045 0.000 1.030 329 E CA 1.105 57.549 56.400 0.073 0.000 0.934 329 E CB 0.226 29.977 29.700 0.085 0.000 0.943 329 E HN 0.427 nan 8.360 nan 0.000 0.444 330 G N 0.000 108.820 108.800 0.033 0.000 5.446 330 G HA2 0.000 -0.830 3.960 -7.984 0.000 0.244 330 G HA3 0.000 -0.830 3.960 -7.984 0.000 0.244 330 G CA 0.000 45.112 45.100 0.019 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925