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 3cu3_1_A DATA FIRST_RESID 9 DATA SEQUENCE TTTADESAIR AFHRQXIDAW NRGSGEGFAA PFSETADFIT FEGTHLKGRK DATA SEQUENCE EIAAFHQQAF DTVVKGTRLE GEVDFVRFVN SQLALXLVVI RVILPGQTET DATA SEQUENCE SASRDSLPLY VVTKGDEGWQ IEGLLNTRKL TLERQFFLDD FDSLSAEAQR DATA SEQUENCE QVTDLVASLK QS 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.586 174.700 -0.189 0.000 1.109 9 T CA 0.000 61.956 62.100 -0.239 0.000 1.349 9 T CB 0.000 68.497 68.868 -0.618 0.000 0.612 10 T N -1.063 113.406 114.554 -0.142 0.000 2.938 10 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 10 T C 1.350 176.002 174.700 -0.080 0.000 1.028 10 T CA -0.483 61.568 62.100 -0.081 0.000 1.005 10 T CB 1.302 70.160 68.868 -0.016 0.000 1.157 10 T HN 0.382 nan 8.240 nan 0.000 0.550 11 T N 0.973 115.500 114.554 -0.044 0.000 2.788 11 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 11 T C 2.309 176.996 174.700 -0.022 0.000 1.044 11 T CA 1.512 63.595 62.100 -0.027 0.000 1.139 11 T CB -0.812 68.043 68.868 -0.021 0.000 0.867 11 T HN 0.787 nan 8.240 nan 0.000 0.454 12 A N 1.864 124.680 122.820 -0.007 0.000 1.902 12 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 12 A C 2.132 179.721 177.584 0.010 0.000 1.181 12 A CA 1.676 53.718 52.037 0.008 0.000 0.623 12 A CB -0.600 18.421 19.000 0.036 0.000 0.818 12 A HN 0.339 nan 8.150 nan 0.000 0.443 13 D N -0.625 119.807 120.400 0.053 0.000 2.092 13 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 13 D C 1.911 178.093 176.300 -0.197 0.000 0.994 13 D CA 1.687 55.719 54.000 0.053 0.000 0.828 13 D CB -0.404 40.519 40.800 0.204 0.000 0.963 13 D HN 0.732 nan 8.370 nan 0.000 0.450 14 E N 0.337 120.531 120.200 -0.010 0.000 2.077 14 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 14 E C 2.002 178.487 176.600 -0.192 0.000 0.989 14 E CA 1.120 57.502 56.400 -0.030 0.000 0.800 14 E CB -0.008 29.751 29.700 0.098 0.000 0.746 14 E HN 0.025 nan 8.360 nan 0.000 0.452 15 S N -0.352 115.263 115.700 -0.142 0.000 2.382 15 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 15 S C 1.995 176.452 174.600 -0.240 0.000 1.027 15 S CA 1.287 59.398 58.200 -0.148 0.000 0.991 15 S CB -0.303 62.846 63.200 -0.085 0.000 0.823 15 S HN 0.438 nan 8.310 nan 0.000 0.469 16 A N 1.179 123.821 122.820 -0.297 0.000 1.898 16 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 16 A C 2.115 179.161 177.584 -0.897 0.000 1.181 16 A CA 1.458 53.239 52.037 -0.427 0.000 0.620 16 A CB -0.716 18.128 19.000 -0.261 0.000 0.819 16 A HN 0.625 nan 8.150 nan 0.000 0.442 17 I N -0.920 119.106 120.570 -0.906 0.000 2.252 17 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 17 I C 2.716 178.430 176.117 -0.672 0.000 1.102 17 I CA 1.221 61.912 61.300 -1.015 0.000 1.385 17 I CB -0.299 37.215 38.000 -0.810 0.000 1.064 17 I HN 0.250 nan 8.210 nan 0.000 0.414 18 R N 0.733 120.966 120.500 -0.445 0.000 2.096 18 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 18 R C 2.416 178.673 176.300 -0.071 0.000 1.127 18 R CA 1.370 57.341 56.100 -0.216 0.000 0.968 18 R CB -0.442 29.765 30.300 -0.155 0.000 0.861 18 R HN 0.363 nan 8.270 nan 0.000 0.440 19 A N 0.827 123.522 122.820 -0.207 0.000 1.969 19 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 19 A C 1.667 179.257 177.584 0.010 0.000 1.169 19 A CA 0.948 52.916 52.037 -0.116 0.000 0.635 19 A CB -0.513 18.416 19.000 -0.118 0.000 0.810 19 A HN 0.156 nan 8.150 nan 0.000 0.445 20 F N 0.901 120.811 119.950 -0.067 0.000 2.147 20 F HA -0.268 4.258 4.527 -0.001 0.000 0.301 20 F C 2.511 178.303 175.800 -0.013 0.000 1.084 20 F CA 1.222 59.193 58.000 -0.048 0.000 1.268 20 F CB -1.214 37.758 39.000 -0.046 0.000 1.009 20 F HN 0.706 nan 8.300 nan 0.000 0.486 21 H N -0.220 118.886 119.070 0.060 0.000 2.403 21 H HA 0.022 4.578 4.556 -0.000 0.000 0.298 21 H C 2.041 177.401 175.328 0.054 0.000 1.059 21 H CA 0.979 57.039 56.048 0.021 0.000 1.363 21 H CB -0.152 29.506 29.762 -0.175 0.000 1.410 21 H HN 0.051 nan 8.280 nan 0.000 0.528 22 R N 0.950 121.108 120.500 -0.571 0.000 2.073 22 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 22 R C 1.453 177.692 176.300 -0.101 0.000 1.120 22 R CA 0.591 56.448 56.100 -0.404 0.000 0.967 22 R CB -0.753 29.337 30.300 -0.349 0.000 0.862 22 R HN 0.467 nan 8.270 nan 0.000 0.436 26 D N 2.156 122.622 120.400 0.110 0.000 2.144 26 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 26 D C 2.072 178.447 176.300 0.124 0.000 0.978 26 D CA 1.705 55.758 54.000 0.089 0.000 0.833 26 D CB -0.001 40.829 40.800 0.050 0.000 0.961 26 D HN 0.429 nan 8.370 nan 0.000 0.470 27 A N 0.960 123.895 122.820 0.192 0.000 1.930 27 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 27 A C 2.100 179.756 177.584 0.120 0.000 1.175 27 A CA 0.981 53.143 52.037 0.208 0.000 0.627 27 A CB -1.043 18.152 19.000 0.325 0.000 0.815 27 A HN 0.389 nan 8.150 nan 0.000 0.443 28 W N 1.662 122.949 121.300 -0.022 0.000 2.333 28 W HA -0.180 4.480 4.660 -0.001 0.000 0.316 28 W C 1.282 177.503 176.519 -0.498 0.000 1.215 28 W CA 2.036 59.085 57.345 -0.493 0.000 1.278 28 W CB -0.643 28.735 29.460 -0.136 0.000 1.154 28 W HN 0.385 nan 8.180 nan 0.000 0.486 29 N N 0.702 119.502 118.700 0.166 0.000 2.443 29 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 29 N C 1.665 177.158 175.510 -0.027 0.000 1.037 29 N CA 1.757 54.864 53.050 0.095 0.000 0.896 29 N CB -0.469 38.073 38.487 0.091 0.000 0.959 29 N HN 0.514 nan 8.380 nan 0.000 0.442 30 R N -1.028 119.435 120.500 -0.062 0.000 2.432 30 R HA 0.320 4.660 4.340 -0.000 0.000 0.260 30 R C 0.700 176.933 176.300 -0.112 0.000 0.935 30 R CA 0.402 56.467 56.100 -0.058 0.000 1.080 30 R CB -0.106 30.191 30.300 -0.005 0.000 1.155 30 R HN -0.087 nan 8.270 nan 0.000 0.531 31 G N 1.048 109.668 108.800 -0.300 0.000 2.198 31 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 31 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 31 G C -0.256 174.670 174.900 0.042 0.000 1.042 31 G CA 0.486 45.383 45.100 -0.337 0.000 0.791 31 G HN 0.416 nan 8.290 nan 0.000 0.502 32 S N -0.337 115.416 115.700 0.088 0.000 2.461 32 S HA 0.610 5.080 4.470 -0.000 0.000 0.322 32 S C 1.708 176.573 174.600 0.441 0.000 1.063 32 S CA 0.678 59.025 58.200 0.245 0.000 1.120 32 S CB 0.809 64.102 63.200 0.156 0.000 0.968 32 S HN 1.189 nan 8.310 nan 0.000 0.467 33 G N 3.307 112.303 108.800 0.327 0.000 2.402 33 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 33 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 33 G C 1.133 176.156 174.900 0.204 0.000 1.162 33 G CA 0.538 45.742 45.100 0.173 0.000 0.777 33 G HN 0.750 nan 8.290 nan 0.000 0.539 34 E N 0.136 120.427 120.200 0.152 0.000 2.106 34 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 34 E C 2.763 179.464 176.600 0.167 0.000 0.984 34 E CA 0.580 57.058 56.400 0.130 0.000 0.806 34 E CB -0.256 29.496 29.700 0.087 0.000 0.750 34 E HN 0.396 nan 8.360 nan 0.000 0.458 35 G N 0.686 109.606 108.800 0.200 0.000 2.422 35 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 35 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 35 G C 1.344 176.398 174.900 0.257 0.000 1.146 35 G CA 0.367 45.587 45.100 0.201 0.000 0.769 35 G HN 0.245 nan 8.290 nan 0.000 0.547 36 F N 2.045 122.111 119.950 0.194 0.000 2.206 36 F HA 0.254 4.781 4.527 0.001 0.000 0.298 36 F C 2.607 178.542 175.800 0.224 0.000 1.090 36 F CA 1.209 59.345 58.000 0.228 0.000 1.323 36 F CB 0.106 39.283 39.000 0.295 0.000 1.028 36 F HN 0.190 nan 8.300 nan 0.000 0.492 37 A N -0.099 122.873 122.820 0.254 0.000 2.169 37 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 37 A C 2.245 179.988 177.584 0.264 0.000 1.153 37 A CA 0.831 53.002 52.037 0.224 0.000 0.756 37 A CB -1.173 17.884 19.000 0.096 0.000 0.813 37 A HN 0.421 nan 8.150 nan 0.000 0.471 38 A N 1.199 124.104 122.820 0.141 0.000 1.908 38 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 38 A C 0.052 177.624 177.584 -0.020 0.000 1.181 38 A CA 1.856 53.937 52.037 0.073 0.000 0.627 38 A CB -1.546 17.496 19.000 0.069 0.000 0.818 38 A HN 0.451 nan 8.150 nan 0.000 0.445 39 P HA 0.034 nan 4.420 nan 0.000 0.230 39 P C -0.132 176.797 177.300 -0.618 0.000 1.158 39 P CA 0.474 63.187 63.100 -0.644 0.000 0.769 39 P CB -0.090 30.893 31.700 -1.194 0.000 0.807 40 F N 0.350 120.154 119.950 -0.243 0.000 2.375 40 F HA 0.216 4.743 4.527 -0.000 0.000 0.333 40 F C 1.672 177.426 175.800 -0.076 0.000 1.104 40 F CA -0.565 57.347 58.000 -0.146 0.000 1.149 40 F CB 0.360 39.310 39.000 -0.083 0.000 1.190 40 F HN -0.220 nan 8.300 nan 0.000 0.533 41 S N 0.783 116.575 115.700 0.155 0.000 2.634 41 S HA 0.141 4.611 4.470 -0.000 0.000 0.261 41 S C 0.728 175.387 174.600 0.098 0.000 1.271 41 S CA -0.606 57.654 58.200 0.100 0.000 0.985 41 S CB 0.754 64.005 63.200 0.085 0.000 0.968 41 S HN 0.738 nan 8.310 nan 0.000 0.568 42 E N 0.067 120.304 120.200 0.061 0.000 2.418 42 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 42 E C 1.180 177.800 176.600 0.033 0.000 1.026 42 E CA 1.177 57.601 56.400 0.040 0.000 0.862 42 E CB -0.186 29.531 29.700 0.028 0.000 0.799 42 E HN 0.908 nan 8.360 nan 0.000 0.518 43 T N -2.520 112.064 114.554 0.049 0.000 3.044 43 T HA 0.409 4.758 4.350 -0.000 0.000 0.260 43 T C 0.720 175.460 174.700 0.068 0.000 1.019 43 T CA -0.161 61.967 62.100 0.047 0.000 0.921 43 T CB 0.456 69.353 68.868 0.048 0.000 1.053 43 T HN 0.065 nan 8.240 nan 0.000 0.533 44 A N 1.910 124.788 122.820 0.096 0.000 2.531 44 A HA 0.332 4.652 4.320 -0.000 0.000 0.236 44 A C -0.045 177.607 177.584 0.113 0.000 1.062 44 A CA -0.091 52.035 52.037 0.148 0.000 0.760 44 A CB -0.028 19.152 19.000 0.300 0.000 0.995 44 A HN 0.448 nan 8.150 nan 0.000 0.501 45 D N 1.117 121.613 120.400 0.160 0.000 2.274 45 D HA 0.393 5.033 4.640 -0.000 0.000 0.239 45 D C -1.277 175.138 176.300 0.192 0.000 1.104 45 D CA 0.483 54.608 54.000 0.208 0.000 0.840 45 D CB 1.080 42.025 40.800 0.242 0.000 1.100 45 D HN 0.359 nan 8.370 nan 0.000 0.477 46 F N 3.030 122.964 119.950 -0.027 0.000 2.449 46 F HA 0.430 4.956 4.527 -0.001 0.000 0.342 46 F C -0.914 174.880 175.800 -0.009 0.000 1.127 46 F CA -0.939 57.024 58.000 -0.062 0.000 0.975 46 F CB 0.763 39.609 39.000 -0.256 0.000 1.146 46 F HN 0.127 nan 8.300 nan 0.000 0.444 47 I N 5.455 126.033 120.570 0.014 0.000 2.382 47 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 47 I C 0.313 176.449 176.117 0.031 0.000 1.002 47 I CA -0.434 60.904 61.300 0.064 0.000 1.135 47 I CB 1.726 39.732 38.000 0.011 0.000 1.288 47 I HN 0.672 nan 8.210 nan 0.000 0.448 48 T N 1.917 116.555 114.554 0.140 0.000 2.754 48 T HA 0.234 4.584 4.350 -0.000 0.000 0.286 48 T C 1.147 175.887 174.700 0.067 0.000 0.997 48 T CA -0.258 61.959 62.100 0.194 0.000 0.982 48 T CB 0.485 69.415 68.868 0.102 0.000 1.027 48 T HN 0.502 nan 8.240 nan 0.000 0.529 49 F N 0.158 120.186 119.950 0.130 0.000 2.365 49 F HA 0.154 4.681 4.527 -0.000 0.000 0.300 49 F C 1.908 177.750 175.800 0.070 0.000 1.090 49 F CA 0.934 58.987 58.000 0.088 0.000 1.408 49 F CB -0.489 38.571 39.000 0.101 0.000 1.060 49 F HN 0.652 nan 8.300 nan 0.000 0.534 50 E N 0.967 120.673 120.200 -0.822 0.000 2.476 50 E HA 0.229 4.579 4.350 -0.000 0.000 0.196 50 E C 1.412 177.867 176.600 -0.242 0.000 1.029 50 E CA 0.510 56.583 56.400 -0.545 0.000 0.896 50 E CB -0.056 29.171 29.700 -0.789 0.000 1.012 50 E HN 0.512 nan 8.360 nan 0.000 0.475 51 G N 1.043 109.740 108.800 -0.171 0.000 2.134 51 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.209 51 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.209 51 G C 0.156 175.017 174.900 -0.065 0.000 0.993 51 G CA 0.224 45.275 45.100 -0.083 0.000 0.669 51 G HN 0.294 nan 8.290 nan 0.000 0.519 52 T N 1.194 115.690 114.554 -0.097 0.000 2.870 52 T HA 0.381 4.731 4.350 -0.000 0.000 0.300 52 T C 0.046 174.730 174.700 -0.027 0.000 0.989 52 T CA 0.186 62.232 62.100 -0.090 0.000 1.139 52 T CB 0.816 69.577 68.868 -0.177 0.000 0.920 52 T HN 0.375 nan 8.240 nan 0.000 0.537 53 H N 4.283 123.280 119.070 -0.123 0.000 2.541 53 H HA 0.444 5.000 4.556 -0.000 0.000 0.316 53 H C -0.997 174.252 175.328 -0.131 0.000 1.043 53 H CA -0.841 55.153 56.048 -0.089 0.000 1.232 53 H CB 0.468 30.196 29.762 -0.056 0.000 1.406 53 H HN 0.417 nan 8.280 nan 0.000 0.469 54 L N 4.349 125.336 121.223 -0.393 0.000 2.307 54 L HA 0.319 4.658 4.340 -0.000 0.000 0.284 54 L C -0.195 176.367 176.870 -0.514 0.000 1.023 54 L CA -0.969 53.591 54.840 -0.467 0.000 0.810 54 L CB 1.592 43.380 42.059 -0.451 0.000 1.231 54 L HN 0.366 nan 8.230 nan 0.000 0.423 55 K N 1.928 122.064 120.400 -0.439 0.000 2.449 55 K HA 0.739 5.059 4.320 -0.000 0.000 0.257 55 K C 0.050 176.554 176.600 -0.159 0.000 0.989 55 K CA -0.321 55.785 56.287 -0.302 0.000 0.916 55 K CB 1.134 33.483 32.500 -0.252 0.000 1.136 55 K HN 1.063 nan 8.250 nan 0.000 0.439 56 G N 1.271 110.008 108.800 -0.106 0.000 2.692 56 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 56 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 56 G C 0.527 175.374 174.900 -0.088 0.000 1.243 56 G CA -0.055 45.011 45.100 -0.058 0.000 0.782 56 G HN 0.644 nan 8.290 nan 0.000 0.625 57 R N 0.387 120.874 120.500 -0.023 0.000 2.140 57 R HA -0.196 4.144 4.340 -0.000 0.000 0.250 57 R C 2.857 179.132 176.300 -0.042 0.000 1.150 57 R CA 2.798 58.891 56.100 -0.011 0.000 0.966 57 R CB -0.306 30.028 30.300 0.057 0.000 0.869 57 R HN 0.466 nan 8.270 nan 0.000 0.445 58 K N 0.296 120.675 120.400 -0.034 0.000 2.025 58 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 58 K C 2.009 178.577 176.600 -0.053 0.000 1.049 58 K CA 1.754 58.023 56.287 -0.031 0.000 0.933 58 K CB -0.353 32.133 32.500 -0.023 0.000 0.714 58 K HN 0.516 nan 8.250 nan 0.000 0.438 59 E N 0.004 120.155 120.200 -0.082 0.000 2.085 59 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 59 E C 2.092 178.622 176.600 -0.118 0.000 0.994 59 E CA 1.588 57.926 56.400 -0.103 0.000 0.801 59 E CB -0.332 29.279 29.700 -0.147 0.000 0.743 59 E HN 0.374 nan 8.360 nan 0.000 0.453 60 I N 1.125 121.586 120.570 -0.182 0.000 2.208 60 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 60 I C 2.566 178.686 176.117 0.006 0.000 1.097 60 I CA 1.087 62.252 61.300 -0.226 0.000 1.363 60 I CB -0.317 37.374 38.000 -0.515 0.000 1.051 60 I HN 0.072 nan 8.210 nan 0.000 0.413 61 A N 0.590 123.400 122.820 -0.018 0.000 1.930 61 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 61 A C 2.526 180.090 177.584 -0.033 0.000 1.175 61 A CA 1.766 53.815 52.037 0.021 0.000 0.627 61 A CB -0.765 18.251 19.000 0.026 0.000 0.815 61 A HN 0.428 nan 8.150 nan 0.000 0.443 62 A N -1.145 121.649 122.820 -0.043 0.000 1.873 62 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 62 A C 2.058 179.565 177.584 -0.128 0.000 1.186 62 A CA 1.465 53.456 52.037 -0.077 0.000 0.616 62 A CB -0.741 18.225 19.000 -0.056 0.000 0.823 62 A HN 0.663 nan 8.150 nan 0.000 0.442 63 F N 0.481 120.266 119.950 -0.274 0.000 2.095 63 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 63 F C 2.266 177.698 175.800 -0.613 0.000 1.104 63 F CA 2.513 60.270 58.000 -0.405 0.000 1.232 63 F CB -0.388 38.341 39.000 -0.451 0.000 0.987 63 F HN 0.390 nan 8.300 nan 0.000 0.475 64 H N -1.133 117.677 119.070 -0.433 0.000 2.395 64 H HA -0.095 4.461 4.556 0.000 0.000 0.299 64 H C 2.096 176.610 175.328 -1.358 0.000 1.070 64 H CA 1.461 56.873 56.048 -1.060 0.000 1.356 64 H CB -0.352 28.742 29.762 -1.114 0.000 1.401 64 H HN 0.256 nan 8.280 nan 0.000 0.524 65 Q N 1.030 120.457 119.800 -0.621 0.000 2.061 65 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 65 Q C 2.375 178.137 176.000 -0.397 0.000 0.984 65 Q CA 1.946 57.509 55.803 -0.401 0.000 0.846 65 Q CB -0.165 28.469 28.738 -0.173 0.000 0.902 65 Q HN 0.599 nan 8.270 nan 0.000 0.421 66 Q N -1.075 118.472 119.800 -0.421 0.000 2.135 66 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 66 Q C 1.778 177.521 176.000 -0.427 0.000 0.981 66 Q CA 1.700 57.279 55.803 -0.372 0.000 0.856 66 Q CB -0.300 28.208 28.738 -0.383 0.000 0.902 66 Q HN 0.466 nan 8.270 nan 0.000 0.425 67 A N 0.095 122.523 122.820 -0.652 0.000 1.898 67 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 67 A C 1.644 179.033 177.584 -0.325 0.000 1.181 67 A CA 1.044 52.731 52.037 -0.583 0.000 0.620 67 A CB -0.719 17.784 19.000 -0.829 0.000 0.819 67 A HN 0.484 nan 8.150 nan 0.000 0.442 68 F N 0.902 120.584 119.950 -0.447 0.000 2.269 68 F HA -0.080 4.447 4.527 -0.000 0.000 0.301 68 F C 1.538 177.180 175.800 -0.263 0.000 1.082 68 F CA 0.836 58.583 58.000 -0.421 0.000 1.360 68 F CB -0.722 38.029 39.000 -0.416 0.000 1.041 68 F HN 0.241 nan 8.300 nan 0.000 0.512 69 D N -1.005 119.360 120.400 -0.058 0.000 2.348 69 D HA -0.006 4.633 4.640 -0.000 0.000 0.211 69 D C 1.870 178.122 176.300 -0.080 0.000 0.998 69 D CA 1.357 55.318 54.000 -0.066 0.000 0.873 69 D CB 0.112 40.862 40.800 -0.083 0.000 0.925 69 D HN 0.376 nan 8.370 nan 0.000 0.524 70 T N -2.595 111.894 114.554 -0.107 0.000 2.977 70 T HA 0.020 4.370 4.350 -0.000 0.000 0.152 70 T C 1.891 176.546 174.700 -0.074 0.000 0.867 70 T CA 0.577 62.620 62.100 -0.094 0.000 0.917 70 T CB -0.587 68.209 68.868 -0.119 0.000 2.051 70 T HN -0.137 nan 8.240 nan 0.000 0.350 71 V N 1.728 121.586 119.914 -0.093 0.000 2.867 71 V HA 0.125 4.245 4.120 -0.000 0.000 0.260 71 V C 1.989 178.083 176.094 0.000 0.000 1.099 71 V CA 1.401 63.674 62.300 -0.046 0.000 1.122 71 V CB -1.119 30.674 31.823 -0.051 0.000 0.708 71 V HN 0.856 nan 8.190 nan 0.000 0.490 72 V N -3.548 116.357 119.914 -0.014 0.000 3.253 72 V HA 0.429 4.549 4.120 -0.000 0.000 0.320 72 V C 0.823 176.928 176.094 0.019 0.000 1.442 72 V CA -0.655 61.680 62.300 0.060 0.000 1.097 72 V CB -0.530 31.381 31.823 0.146 0.000 1.008 72 V HN 0.406 nan 8.190 nan 0.000 0.463 73 K N 1.651 122.040 120.400 -0.018 0.000 2.530 73 K HA 0.321 4.641 4.320 -0.000 0.000 0.280 73 K C 1.422 178.023 176.600 0.002 0.000 1.004 73 K CA 1.502 57.773 56.287 -0.027 0.000 1.071 73 K CB -0.030 32.453 32.500 -0.028 0.000 0.876 73 K HN 0.978 nan 8.250 nan 0.000 0.487 74 G N 2.383 111.181 108.800 -0.004 0.000 2.179 74 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 74 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 74 G C 0.222 175.161 174.900 0.064 0.000 0.977 74 G CA 0.628 45.740 45.100 0.020 0.000 0.641 74 G HN 0.857 nan 8.290 nan 0.000 0.533 75 T N -1.968 112.660 114.554 0.124 0.000 2.868 75 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 75 T C 0.132 174.988 174.700 0.260 0.000 1.028 75 T CA 0.284 62.509 62.100 0.209 0.000 1.059 75 T CB 2.181 71.257 68.868 0.347 0.000 0.991 75 T HN 0.732 nan 8.240 nan 0.000 0.531 76 R N 1.134 121.732 120.500 0.164 0.000 2.561 76 R HA 0.599 4.939 4.340 -0.000 0.000 0.297 76 R C -1.102 175.157 176.300 -0.070 0.000 0.969 76 R CA -0.800 55.354 56.100 0.090 0.000 0.879 76 R CB 1.118 31.444 30.300 0.043 0.000 1.178 76 R HN 0.720 nan 8.270 nan 0.000 0.445 77 L N 3.963 125.063 121.223 -0.204 0.000 2.343 77 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 77 L C -0.066 176.725 176.870 -0.132 0.000 1.056 77 L CA -0.502 54.148 54.840 -0.317 0.000 0.804 77 L CB 1.650 43.382 42.059 -0.544 0.000 1.203 77 L HN 0.761 nan 8.230 nan 0.000 0.440 78 E N 1.378 121.514 120.200 -0.107 0.000 2.369 78 E HA 0.872 5.222 4.350 -0.000 0.000 0.270 78 E C -0.789 175.795 176.600 -0.027 0.000 0.909 78 E CA -0.992 55.380 56.400 -0.047 0.000 0.775 78 E CB 2.822 32.501 29.700 -0.034 0.000 1.270 78 E HN 0.646 nan 8.360 nan 0.000 0.445 79 G N 0.612 109.423 108.800 0.019 0.000 2.356 79 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 79 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 79 G C -1.846 173.117 174.900 0.106 0.000 1.423 79 G CA -0.445 44.687 45.100 0.053 0.000 0.806 79 G HN 0.848 nan 8.290 nan 0.000 0.527 80 E N -1.346 118.867 120.200 0.023 0.000 2.401 80 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 80 E C -1.336 175.057 176.600 -0.345 0.000 1.039 80 E CA -1.011 55.337 56.400 -0.087 0.000 0.814 80 E CB 1.567 31.245 29.700 -0.037 0.000 1.275 80 E HN 0.509 nan 8.360 nan 0.000 0.448 81 V N 2.385 121.982 119.914 -0.528 0.000 2.599 81 V HA -0.075 4.045 4.120 -0.000 0.000 0.300 81 V C 0.851 176.790 176.094 -0.257 0.000 1.034 81 V CA 0.900 62.913 62.300 -0.479 0.000 1.115 81 V CB 0.921 32.470 31.823 -0.457 0.000 0.934 81 V HN 0.836 nan 8.190 nan 0.000 0.485 82 D N 3.197 123.450 120.400 -0.245 0.000 2.320 82 D HA 0.071 4.711 4.640 -0.000 0.000 0.228 82 D C 0.217 176.514 176.300 -0.006 0.000 0.978 82 D CA 0.816 54.750 54.000 -0.109 0.000 0.905 82 D CB 0.653 41.400 40.800 -0.088 0.000 1.051 82 D HN 0.480 nan 8.370 nan 0.000 0.471 83 F N -0.640 119.219 119.950 -0.151 0.000 2.654 83 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 83 F C -1.736 173.946 175.800 -0.196 0.000 1.108 83 F CA -1.236 56.675 58.000 -0.147 0.000 0.957 83 F CB 1.277 40.215 39.000 -0.104 0.000 1.309 83 F HN -0.309 nan 8.300 nan 0.000 0.446 84 V N 2.887 122.782 119.914 -0.032 0.000 2.540 84 V HA 0.681 4.801 4.120 -0.000 0.000 0.302 84 V C -0.709 175.384 176.094 -0.001 0.000 1.035 84 V CA -0.718 61.477 62.300 -0.176 0.000 0.873 84 V CB 1.711 33.346 31.823 -0.313 0.000 0.992 84 V HN 0.950 nan 8.190 nan 0.000 0.428 85 R N 3.348 123.825 120.500 -0.038 0.000 2.575 85 R HA 0.574 4.914 4.340 -0.000 0.000 0.293 85 R C -1.759 174.427 176.300 -0.190 0.000 0.983 85 R CA -0.613 55.475 56.100 -0.020 0.000 0.887 85 R CB 1.465 31.836 30.300 0.118 0.000 1.184 85 R HN 0.526 nan 8.270 nan 0.000 0.445 86 F N 3.911 123.883 119.950 0.037 0.000 2.424 86 F HA 0.151 4.678 4.527 0.001 0.000 0.356 86 F C 1.346 177.189 175.800 0.072 0.000 1.110 86 F CA -0.362 57.672 58.000 0.057 0.000 1.161 86 F CB 1.521 40.555 39.000 0.056 0.000 1.115 86 F HN 0.285 nan 8.300 nan 0.000 0.507 87 V N 2.378 122.428 119.914 0.227 0.000 2.379 87 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 87 V C 0.438 176.639 176.094 0.179 0.000 1.044 87 V CA 1.674 64.074 62.300 0.167 0.000 1.036 87 V CB -0.755 31.148 31.823 0.134 0.000 0.664 87 V HN 0.914 nan 8.190 nan 0.000 0.453 88 N N -2.235 116.605 118.700 0.233 0.000 3.344 88 N HA 0.100 4.840 4.740 -0.000 0.000 0.296 88 N C 0.587 176.246 175.510 0.249 0.000 1.571 88 N CA 0.073 53.234 53.050 0.186 0.000 0.844 88 N CB 0.677 39.236 38.487 0.120 0.000 1.718 88 N HN -0.090 nan 8.380 nan 0.000 0.589 89 S N -1.886 113.903 115.700 0.149 0.000 2.555 89 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 89 S C 0.459 175.177 174.600 0.196 0.000 0.978 89 S CA 0.769 59.051 58.200 0.135 0.000 0.934 89 S CB -0.557 62.665 63.200 0.037 0.000 0.766 89 S HN 0.603 nan 8.310 nan 0.000 0.533 90 Q N -0.172 119.734 119.800 0.177 0.000 2.127 90 Q HA 0.473 4.813 4.340 -0.000 0.000 0.222 90 Q C -1.191 174.906 176.000 0.161 0.000 0.794 90 Q CA -0.197 55.603 55.803 -0.004 0.000 1.010 90 Q CB 1.221 29.916 28.738 -0.071 0.000 1.170 90 Q HN 0.466 nan 8.270 nan 0.000 0.479 91 L N 0.254 121.726 121.223 0.414 0.000 2.505 91 L HA 0.801 5.141 4.340 -0.000 0.000 0.266 91 L C -2.018 175.078 176.870 0.377 0.000 0.954 91 L CA -0.481 54.585 54.840 0.377 0.000 0.852 91 L CB 1.817 43.999 42.059 0.207 0.000 1.282 91 L HN -0.035 nan 8.230 nan 0.000 0.403 92 A N 5.072 128.047 122.820 0.259 0.000 2.454 92 A HA 0.912 5.232 4.320 -0.000 0.000 0.302 92 A C -1.436 176.116 177.584 -0.053 0.000 1.079 92 A CA -0.622 51.370 52.037 -0.074 0.000 0.731 92 A CB 1.370 20.016 19.000 -0.590 0.000 1.299 92 A HN 0.737 nan 8.150 nan 0.000 0.413 96 V N 4.362 124.136 119.914 -0.235 0.000 2.735 96 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 96 V C -0.590 175.453 176.094 -0.083 0.000 1.061 96 V CA -0.854 61.320 62.300 -0.211 0.000 0.913 96 V CB 2.235 33.947 31.823 -0.186 0.000 1.005 96 V HN 0.474 nan 8.190 nan 0.000 0.428 97 V N 5.431 125.291 119.914 -0.090 0.000 2.432 97 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 97 V C -0.208 175.875 176.094 -0.018 0.000 1.043 97 V CA -0.311 61.962 62.300 -0.044 0.000 0.925 97 V CB 1.247 33.041 31.823 -0.047 0.000 0.985 97 V HN 0.532 nan 8.190 nan 0.000 0.466 98 I N 5.332 125.896 120.570 -0.010 0.000 2.545 98 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 98 I C -0.004 176.082 176.117 -0.051 0.000 1.040 98 I CA -0.574 60.713 61.300 -0.022 0.000 1.068 98 I CB 2.279 40.274 38.000 -0.009 0.000 1.251 98 I HN 0.617 nan 8.210 nan 0.000 0.424 99 R N 3.653 124.110 120.500 -0.072 0.000 2.854 99 R HA 0.846 5.186 4.340 -0.000 0.000 0.271 99 R C -1.383 174.850 176.300 -0.113 0.000 0.994 99 R CA -0.927 55.126 56.100 -0.078 0.000 0.945 99 R CB 2.944 33.211 30.300 -0.055 0.000 1.194 99 R HN 0.305 nan 8.270 nan 0.000 0.476 100 V N 3.004 122.859 119.914 -0.099 0.000 2.531 100 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 100 V C -0.230 175.837 176.094 -0.046 0.000 1.034 100 V CA -0.739 61.502 62.300 -0.098 0.000 0.865 100 V CB 1.908 33.676 31.823 -0.092 0.000 0.995 100 V HN 0.585 nan 8.190 nan 0.000 0.424 101 I N 5.427 125.981 120.570 -0.027 0.000 2.315 101 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 101 I C -0.091 176.041 176.117 0.025 0.000 1.006 101 I CA -0.281 61.018 61.300 -0.003 0.000 1.265 101 I CB 1.080 39.080 38.000 -0.001 0.000 1.387 101 I HN 0.383 nan 8.210 nan 0.000 0.475 102 L N 8.128 129.364 121.223 0.021 0.000 2.436 102 L HA 0.332 4.672 4.340 -0.000 0.000 0.265 102 L C -1.963 174.926 176.870 0.032 0.000 1.168 102 L CA -1.821 53.040 54.840 0.036 0.000 0.815 102 L CB 0.183 42.255 42.059 0.023 0.000 1.109 102 L HN 0.335 nan 8.230 nan 0.000 0.462 103 P HA 0.011 nan 4.420 nan 0.000 0.265 103 P C 0.705 178.015 177.300 0.017 0.000 1.193 103 P CA 0.653 63.770 63.100 0.028 0.000 0.765 103 P CB 0.807 32.523 31.700 0.026 0.000 0.823 104 G N 1.069 109.877 108.800 0.013 0.000 2.199 104 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.254 104 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.254 104 G C 0.114 175.018 174.900 0.006 0.000 0.982 104 G CA -0.207 44.898 45.100 0.008 0.000 0.632 104 G HN 0.580 nan 8.290 nan 0.000 0.529 105 Q N -0.258 119.546 119.800 0.007 0.000 2.204 105 Q HA 0.657 4.997 4.340 -0.000 0.000 0.254 105 Q C 1.308 177.309 176.000 0.001 0.000 0.981 105 Q CA 0.346 56.151 55.803 0.003 0.000 0.897 105 Q CB 1.408 30.146 28.738 0.001 0.000 1.273 105 Q HN 0.529 nan 8.270 nan 0.000 0.464 106 T N -4.534 110.018 114.554 -0.002 0.000 2.985 106 T HA 0.274 4.624 4.350 -0.000 0.000 0.254 106 T C 0.505 175.201 174.700 -0.007 0.000 1.021 106 T CA 0.519 62.617 62.100 -0.003 0.000 0.957 106 T CB 0.333 69.199 68.868 -0.004 0.000 1.047 106 T HN 0.576 nan 8.240 nan 0.000 0.511 107 E N 1.597 121.792 120.200 -0.009 0.000 2.263 107 E HA 0.628 4.978 4.350 -0.000 0.000 0.264 107 E C 0.075 176.665 176.600 -0.017 0.000 0.923 107 E CA -0.624 55.767 56.400 -0.014 0.000 0.802 107 E CB 0.812 30.503 29.700 -0.015 0.000 1.228 107 E HN 0.508 nan 8.360 nan 0.000 0.417 108 T N -1.607 112.933 114.554 -0.023 0.000 2.907 108 T HA 0.422 4.772 4.350 -0.000 0.000 0.298 108 T C 0.487 175.168 174.700 -0.032 0.000 1.017 108 T CA 0.084 62.167 62.100 -0.029 0.000 1.118 108 T CB 1.111 69.958 68.868 -0.036 0.000 0.948 108 T HN 0.519 nan 8.240 nan 0.000 0.531 109 S N 1.274 116.954 115.700 -0.035 0.000 2.465 109 S HA 0.485 4.955 4.470 -0.000 0.000 0.279 109 S C 1.519 176.089 174.600 -0.050 0.000 1.201 109 S CA -0.391 57.785 58.200 -0.040 0.000 1.053 109 S CB -0.076 63.102 63.200 -0.035 0.000 0.953 109 S HN 0.955 nan 8.310 nan 0.000 0.488 110 A N 4.282 127.071 122.820 -0.051 0.000 1.978 110 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 110 A C 2.305 179.852 177.584 -0.061 0.000 1.170 110 A CA 2.026 54.030 52.037 -0.055 0.000 0.636 110 A CB -1.148 17.817 19.000 -0.057 0.000 0.810 110 A HN 1.217 nan 8.150 nan 0.000 0.448 111 S N -0.849 114.812 115.700 -0.065 0.000 2.440 111 S HA -0.127 4.342 4.470 -0.000 0.000 0.238 111 S C 1.541 176.075 174.600 -0.109 0.000 1.010 111 S CA 1.157 59.312 58.200 -0.075 0.000 0.972 111 S CB -0.217 62.943 63.200 -0.067 0.000 0.774 111 S HN 0.502 nan 8.310 nan 0.000 0.501 112 R N 1.082 121.520 120.500 -0.103 0.000 2.397 112 R HA 0.331 4.671 4.340 -0.000 0.000 0.241 112 R C -0.899 175.340 176.300 -0.101 0.000 0.914 112 R CA -0.261 55.761 56.100 -0.131 0.000 1.071 112 R CB -0.563 29.674 30.300 -0.106 0.000 1.116 112 R HN 0.403 nan 8.270 nan 0.000 0.524 113 D N 1.852 122.207 120.400 -0.076 0.000 2.450 113 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 113 D C 0.382 176.656 176.300 -0.043 0.000 1.162 113 D CA 0.611 54.578 54.000 -0.055 0.000 0.879 113 D CB 0.939 41.712 40.800 -0.045 0.000 1.163 113 D HN 0.084 nan 8.370 nan 0.000 0.472 114 S N 1.727 117.409 115.700 -0.029 0.000 2.599 114 S HA 0.614 5.084 4.470 -0.000 0.000 0.287 114 S C -0.918 173.685 174.600 0.005 0.000 1.105 114 S CA -0.959 57.240 58.200 -0.002 0.000 0.899 114 S CB 1.684 64.896 63.200 0.019 0.000 1.100 114 S HN 0.185 nan 8.310 nan 0.000 0.482 115 L N 2.494 123.726 121.223 0.016 0.000 2.594 115 L HA 0.507 4.847 4.340 -0.000 0.000 0.245 115 L C -2.560 174.323 176.870 0.022 0.000 1.460 115 L CA -1.871 52.975 54.840 0.011 0.000 0.865 115 L CB 1.071 43.134 42.059 0.006 0.000 1.131 115 L HN 0.538 nan 8.230 nan 0.000 0.506 116 P HA 0.042 nan 4.420 nan 0.000 0.268 116 P C -0.671 176.679 177.300 0.084 0.000 1.205 116 P CA -0.279 62.849 63.100 0.048 0.000 0.771 116 P CB 1.263 32.999 31.700 0.060 0.000 0.858 117 L N 4.840 126.081 121.223 0.029 0.000 2.272 117 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 117 L C -0.984 175.932 176.870 0.078 0.000 1.032 117 L CA -0.683 54.185 54.840 0.046 0.000 0.810 117 L CB 0.045 42.107 42.059 0.006 0.000 1.205 117 L HN 0.167 nan 8.230 nan 0.000 0.422 118 Y N 4.316 124.541 120.300 -0.126 0.000 2.320 118 Y HA 0.499 5.049 4.550 -0.001 0.000 0.334 118 Y C 0.007 175.867 175.900 -0.066 0.000 1.055 118 Y CA -0.872 57.172 58.100 -0.094 0.000 1.143 118 Y CB 1.534 39.930 38.460 -0.106 0.000 1.193 118 Y HN 0.264 nan 8.280 nan 0.000 0.477 119 V N 5.224 125.204 119.914 0.109 0.000 2.328 119 V HA 0.439 4.559 4.120 -0.000 0.000 0.278 119 V C -0.441 175.737 176.094 0.141 0.000 1.021 119 V CA -0.822 61.539 62.300 0.102 0.000 0.838 119 V CB 0.992 32.864 31.823 0.082 0.000 0.999 119 V HN 0.511 nan 8.190 nan 0.000 0.447 120 V N 4.159 124.184 119.914 0.185 0.000 2.495 120 V HA 0.711 4.831 4.120 -0.000 0.000 0.298 120 V C 0.272 176.631 176.094 0.443 0.000 1.031 120 V CA -0.442 62.047 62.300 0.314 0.000 0.871 120 V CB 2.046 34.063 31.823 0.324 0.000 0.988 120 V HN 0.956 nan 8.190 nan 0.000 0.432 121 T N 0.839 115.630 114.554 0.395 0.000 2.908 121 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 121 T C -0.705 173.979 174.700 -0.028 0.000 1.034 121 T CA -0.897 61.336 62.100 0.221 0.000 1.010 121 T CB 2.150 71.078 68.868 0.099 0.000 1.068 121 T HN 0.582 nan 8.240 nan 0.000 0.481 122 K N 1.613 121.712 120.400 -0.501 0.000 2.404 122 K HA 0.546 4.866 4.320 -0.000 0.000 0.257 122 K C 0.344 176.703 176.600 -0.402 0.000 1.026 122 K CA -0.591 55.171 56.287 -0.876 0.000 0.951 122 K CB 0.381 31.904 32.500 -1.630 0.000 1.203 122 K HN 0.897 nan 8.250 nan 0.000 0.446 123 G N 1.643 110.301 108.800 -0.238 0.000 2.736 123 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.229 123 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.229 123 G C 0.403 175.233 174.900 -0.116 0.000 1.380 123 G CA -0.263 44.759 45.100 -0.130 0.000 1.040 123 G HN 0.631 nan 8.290 nan 0.000 0.568 124 D N -0.550 119.811 120.400 -0.066 0.000 2.158 124 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 124 D C 1.997 178.272 176.300 -0.041 0.000 0.995 124 D CA 1.397 55.369 54.000 -0.047 0.000 0.846 124 D CB 0.138 40.923 40.800 -0.025 0.000 0.941 124 D HN 0.534 nan 8.370 nan 0.000 0.456 125 E N -0.959 119.222 120.200 -0.032 0.000 2.463 125 E HA 0.376 4.726 4.350 -0.000 0.000 0.193 125 E C 0.936 177.534 176.600 -0.004 0.000 1.041 125 E CA 0.148 56.544 56.400 -0.007 0.000 0.879 125 E CB 0.663 30.371 29.700 0.014 0.000 0.997 125 E HN 0.319 nan 8.360 nan 0.000 0.478 126 G N 1.157 109.918 108.800 -0.065 0.000 2.587 126 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.212 126 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.212 126 G C -1.209 173.639 174.900 -0.085 0.000 1.327 126 G CA -0.715 44.319 45.100 -0.109 0.000 0.898 126 G HN 0.209 nan 8.290 nan 0.000 0.551 127 W N 1.540 122.924 121.300 0.142 0.000 2.253 127 W HA 0.581 5.242 4.660 0.002 0.000 0.322 127 W C 0.935 177.637 176.519 0.305 0.000 1.342 127 W CA 0.183 57.660 57.345 0.221 0.000 1.218 127 W CB 0.590 30.172 29.460 0.204 0.000 1.205 127 W HN 0.626 nan 8.180 nan 0.000 0.551 128 Q N 2.455 122.520 119.800 0.442 0.000 2.418 128 Q HA 0.433 4.773 4.340 -0.000 0.000 0.282 128 Q C -0.847 175.209 176.000 0.093 0.000 1.044 128 Q CA -1.208 54.688 55.803 0.155 0.000 0.813 128 Q CB 2.534 31.313 28.738 0.069 0.000 1.428 128 Q HN 0.347 nan 8.270 nan 0.000 0.402 129 I N 1.617 122.045 120.570 -0.238 0.000 2.471 129 I HA 0.011 4.181 4.170 -0.000 0.000 0.286 129 I C 0.927 177.049 176.117 0.007 0.000 1.079 129 I CA 0.356 61.534 61.300 -0.204 0.000 1.398 129 I CB 0.761 38.319 38.000 -0.737 0.000 1.403 129 I HN 0.733 nan 8.210 nan 0.000 0.530 130 E N 3.979 124.234 120.200 0.091 0.000 2.372 130 E HA 0.240 4.590 4.350 -0.000 0.000 0.201 130 E C 0.286 176.973 176.600 0.144 0.000 0.938 130 E CA 0.122 56.599 56.400 0.128 0.000 0.944 130 E CB 0.839 30.604 29.700 0.108 0.000 0.937 130 E HN 0.736 nan 8.360 nan 0.000 0.495 131 G N 0.180 109.052 108.800 0.121 0.000 2.719 131 G HA2 0.573 4.533 3.960 -0.000 0.000 0.298 131 G HA3 0.573 4.533 3.960 -0.000 0.000 0.298 131 G C -1.979 172.939 174.900 0.030 0.000 1.411 131 G CA -0.624 44.533 45.100 0.095 0.000 0.991 131 G HN 0.078 nan 8.290 nan 0.000 0.509 132 L N 1.907 123.105 121.223 -0.041 0.000 2.516 132 L HA 0.627 4.967 4.340 -0.000 0.000 0.267 132 L C -1.655 175.020 176.870 -0.325 0.000 0.957 132 L CA -0.967 53.723 54.840 -0.249 0.000 0.860 132 L CB 1.979 43.800 42.059 -0.397 0.000 1.265 132 L HN 0.525 nan 8.230 nan 0.000 0.403 133 L N 4.831 125.923 121.223 -0.219 0.000 2.262 133 L HA 0.511 4.851 4.340 -0.000 0.000 0.288 133 L C -0.709 176.067 176.870 -0.156 0.000 1.035 133 L CA 0.103 54.847 54.840 -0.160 0.000 0.820 133 L CB 0.976 42.996 42.059 -0.066 0.000 1.204 133 L HN 0.623 nan 8.230 nan 0.000 0.424 134 N N 3.074 121.674 118.700 -0.167 0.000 2.589 134 N HA 0.413 5.153 4.740 -0.000 0.000 0.232 134 N C -0.760 174.805 175.510 0.093 0.000 1.015 134 N CA -0.079 52.949 53.050 -0.037 0.000 0.931 134 N CB 0.583 39.074 38.487 0.007 0.000 1.150 134 N HN 0.771 nan 8.380 nan 0.000 0.512 135 T N 0.065 114.665 114.554 0.078 0.000 2.940 135 T HA 0.541 4.890 4.350 -0.000 0.000 0.288 135 T C 0.070 174.825 174.700 0.091 0.000 1.045 135 T CA -1.014 61.157 62.100 0.120 0.000 1.018 135 T CB 1.150 70.067 68.868 0.083 0.000 1.151 135 T HN 0.107 nan 8.240 nan 0.000 0.529 136 R N 1.684 122.242 120.500 0.097 0.000 2.389 136 R HA 0.307 4.647 4.340 -0.000 0.000 0.295 136 R C 0.088 176.401 176.300 0.022 0.000 1.075 136 R CA -0.396 55.725 56.100 0.035 0.000 1.005 136 R CB 0.425 30.738 30.300 0.022 0.000 0.987 136 R HN 0.604 nan 8.270 nan 0.000 0.452 137 K N 4.762 125.162 120.400 0.001 0.000 2.262 137 K HA 0.265 4.585 4.320 -0.000 0.000 0.282 137 K C -0.459 176.130 176.600 -0.018 0.000 1.066 137 K CA -0.337 55.946 56.287 -0.006 0.000 0.901 137 K CB 0.546 33.041 32.500 -0.009 0.000 1.089 137 K HN 0.455 nan 8.250 nan 0.000 0.476 138 L N 3.671 124.881 121.223 -0.021 0.000 2.325 138 L HA 0.256 4.596 4.340 -0.000 0.000 0.279 138 L C 1.028 177.863 176.870 -0.058 0.000 1.054 138 L CA -0.776 54.043 54.840 -0.036 0.000 0.804 138 L CB 1.562 43.600 42.059 -0.034 0.000 1.200 138 L HN 0.723 nan 8.230 nan 0.000 0.436 139 T N -0.886 113.629 114.554 -0.064 0.000 2.813 139 T HA 0.145 4.495 4.350 -0.000 0.000 0.297 139 T C 1.197 175.808 174.700 -0.149 0.000 1.036 139 T CA -0.739 61.312 62.100 -0.083 0.000 1.044 139 T CB 1.030 69.859 68.868 -0.065 0.000 0.993 139 T HN 0.305 nan 8.240 nan 0.000 0.535 140 L N 0.738 121.844 121.223 -0.194 0.000 2.083 140 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 140 L C 2.812 179.389 176.870 -0.489 0.000 1.083 140 L CA 1.728 56.315 54.840 -0.423 0.000 0.752 140 L CB -1.361 40.517 42.059 -0.302 0.000 0.899 140 L HN 0.953 nan 8.230 nan 0.000 0.433 141 E N -0.010 120.095 120.200 -0.158 0.000 2.031 141 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 141 E C 2.423 179.033 176.600 0.018 0.000 0.994 141 E CA 1.383 57.784 56.400 0.002 0.000 0.800 141 E CB -0.011 29.701 29.700 0.020 0.000 0.752 141 E HN 0.368 nan 8.360 nan 0.000 0.447 142 R N 0.359 120.841 120.500 -0.029 0.000 2.096 142 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 142 R C 2.510 178.858 176.300 0.081 0.000 1.127 142 R CA 1.922 58.045 56.100 0.038 0.000 0.968 142 R CB -0.205 30.090 30.300 -0.009 0.000 0.861 142 R HN 0.090 nan 8.270 nan 0.000 0.440 143 Q N -0.117 119.635 119.800 -0.079 0.000 2.061 143 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 143 Q C 1.572 177.589 176.000 0.028 0.000 0.984 143 Q CA 2.070 57.812 55.803 -0.102 0.000 0.846 143 Q CB -0.323 28.248 28.738 -0.279 0.000 0.902 143 Q HN 0.367 nan 8.270 nan 0.000 0.421 144 F N -0.526 119.491 119.950 0.112 0.000 2.186 144 F HA -0.042 4.485 4.527 0.000 0.000 0.299 144 F C 1.977 177.867 175.800 0.149 0.000 1.090 144 F CA 0.492 58.556 58.000 0.107 0.000 1.307 144 F CB -1.204 37.851 39.000 0.092 0.000 1.019 144 F HN 0.172 nan 8.300 nan 0.000 0.489 145 F N 0.739 120.813 119.950 0.207 0.000 2.095 145 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 145 F C 2.014 177.907 175.800 0.154 0.000 1.104 145 F CA 1.611 59.700 58.000 0.147 0.000 1.232 145 F CB -0.619 38.432 39.000 0.086 0.000 0.987 145 F HN -0.103 nan 8.300 nan 0.000 0.475 146 L N -0.223 121.070 121.223 0.117 0.000 2.093 146 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 146 L C 2.175 179.086 176.870 0.068 0.000 1.085 146 L CA 1.230 56.078 54.840 0.014 0.000 0.755 146 L CB -0.819 41.287 42.059 0.077 0.000 0.904 146 L HN 0.068 nan 8.230 nan 0.000 0.435 147 D N 0.100 120.569 120.400 0.115 0.000 2.097 147 D HA -0.183 4.456 4.640 -0.000 0.000 0.195 147 D C 1.778 178.120 176.300 0.071 0.000 0.989 147 D CA 1.236 55.306 54.000 0.116 0.000 0.827 147 D CB -0.193 40.718 40.800 0.184 0.000 0.966 147 D HN 0.257 nan 8.370 nan 0.000 0.456 148 D N -0.157 120.280 120.400 0.060 0.000 2.097 148 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 148 D C 1.884 178.160 176.300 -0.039 0.000 0.989 148 D CA 0.416 54.422 54.000 0.009 0.000 0.827 148 D CB -0.603 40.211 40.800 0.024 0.000 0.966 148 D HN 0.170 nan 8.370 nan 0.000 0.456 149 F N 1.865 121.659 119.950 -0.261 0.000 2.091 149 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 149 F C 1.764 177.485 175.800 -0.132 0.000 1.103 149 F CA 1.590 59.432 58.000 -0.263 0.000 1.228 149 F CB 0.022 38.774 39.000 -0.414 0.000 0.984 149 F HN -0.164 nan 8.300 nan 0.000 0.477 150 D N -0.548 119.889 120.400 0.063 0.000 2.312 150 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 150 D C 2.421 178.679 176.300 -0.070 0.000 0.964 150 D CA 1.292 55.299 54.000 0.012 0.000 0.877 150 D CB -0.329 40.524 40.800 0.088 0.000 0.924 150 D HN 0.425 nan 8.370 nan 0.000 0.515 151 S N -0.449 115.209 115.700 -0.071 0.000 2.496 151 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 151 S C 1.063 175.596 174.600 -0.111 0.000 0.996 151 S CA -0.160 57.999 58.200 -0.067 0.000 0.927 151 S CB -0.167 63.010 63.200 -0.038 0.000 0.774 151 S HN 0.092 nan 8.310 nan 0.000 0.524 152 L N 3.093 124.200 121.223 -0.193 0.000 2.436 152 L HA 0.313 4.653 4.340 -0.000 0.000 0.265 152 L C 1.041 177.789 176.870 -0.203 0.000 1.168 152 L CA -0.580 54.131 54.840 -0.215 0.000 0.815 152 L CB 0.659 42.522 42.059 -0.327 0.000 1.109 152 L HN 0.338 nan 8.230 nan 0.000 0.462 153 S N 1.292 116.903 115.700 -0.148 0.000 2.572 153 S HA 0.083 4.553 4.470 -0.000 0.000 0.267 153 S C 1.147 175.658 174.600 -0.148 0.000 1.361 153 S CA -0.098 58.030 58.200 -0.119 0.000 1.009 153 S CB 1.114 64.265 63.200 -0.082 0.000 0.888 153 S HN 0.713 nan 8.310 nan 0.000 0.553 154 A N 0.577 123.334 122.820 -0.105 0.000 2.019 154 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 154 A C 2.163 179.700 177.584 -0.080 0.000 1.164 154 A CA 1.694 53.676 52.037 -0.092 0.000 0.644 154 A CB -1.015 17.956 19.000 -0.048 0.000 0.805 154 A HN 1.016 nan 8.150 nan 0.000 0.449 155 E N -0.239 119.921 120.200 -0.067 0.000 2.072 155 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 155 E C 2.113 178.680 176.600 -0.055 0.000 0.982 155 E CA 0.832 57.205 56.400 -0.046 0.000 0.803 155 E CB -0.242 29.437 29.700 -0.034 0.000 0.755 155 E HN 0.512 nan 8.360 nan 0.000 0.453 156 A N 0.915 123.683 122.820 -0.085 0.000 1.902 156 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 156 A C 2.087 179.589 177.584 -0.136 0.000 1.181 156 A CA 1.597 53.576 52.037 -0.097 0.000 0.623 156 A CB -0.567 18.365 19.000 -0.114 0.000 0.818 156 A HN 0.329 nan 8.150 nan 0.000 0.443 157 Q N -1.143 118.507 119.800 -0.251 0.000 2.096 157 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 157 Q C 2.331 178.320 176.000 -0.018 0.000 0.982 157 Q CA 1.818 57.411 55.803 -0.351 0.000 0.850 157 Q CB -0.207 28.213 28.738 -0.529 0.000 0.901 157 Q HN 0.582 nan 8.270 nan 0.000 0.422 158 R N 1.103 121.597 120.500 -0.011 0.000 2.096 158 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 158 R C 1.925 178.256 176.300 0.052 0.000 1.127 158 R CA 1.679 57.804 56.100 0.042 0.000 0.968 158 R CB -0.167 30.145 30.300 0.020 0.000 0.861 158 R HN 0.302 nan 8.270 nan 0.000 0.440 159 Q N -0.683 119.135 119.800 0.030 0.000 2.135 159 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 159 Q C 1.994 178.039 176.000 0.075 0.000 0.981 159 Q CA 1.759 57.586 55.803 0.040 0.000 0.856 159 Q CB 0.019 28.770 28.738 0.022 0.000 0.902 159 Q HN 0.213 nan 8.270 nan 0.000 0.425 160 V N 0.681 120.660 119.914 0.109 0.000 2.323 160 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 160 V C 2.574 178.781 176.094 0.190 0.000 1.041 160 V CA 2.098 64.508 62.300 0.182 0.000 1.025 160 V CB -0.978 31.021 31.823 0.293 0.000 0.656 160 V HN 0.588 nan 8.190 nan 0.000 0.451 161 T N -2.177 112.502 114.554 0.210 0.000 2.788 161 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 161 T C 1.555 176.314 174.700 0.098 0.000 1.044 161 T CA 1.638 63.830 62.100 0.152 0.000 1.139 161 T CB -0.464 68.502 68.868 0.163 0.000 0.867 161 T HN 0.362 nan 8.240 nan 0.000 0.454 162 D N 1.107 121.558 120.400 0.085 0.000 2.117 162 D HA -0.009 4.631 4.640 -0.000 0.000 0.197 162 D C 1.978 178.312 176.300 0.057 0.000 0.987 162 D CA 0.650 54.686 54.000 0.060 0.000 0.829 162 D CB -0.482 40.347 40.800 0.049 0.000 0.961 162 D HN 0.306 nan 8.370 nan 0.000 0.460 163 L N 0.475 121.738 121.223 0.067 0.000 2.017 163 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 163 L C 2.208 179.113 176.870 0.059 0.000 1.073 163 L CA 1.320 56.197 54.840 0.061 0.000 0.745 163 L CB -0.555 41.547 42.059 0.072 0.000 0.894 163 L HN -0.118 nan 8.230 nan 0.000 0.432 164 V N 0.345 120.301 119.914 0.071 0.000 2.282 164 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 164 V C 2.824 178.943 176.094 0.041 0.000 1.057 164 V CA 1.835 64.169 62.300 0.057 0.000 1.032 164 V CB -1.511 30.349 31.823 0.063 0.000 0.645 164 V HN 0.638 nan 8.190 nan 0.000 0.447 165 A N 0.518 123.364 122.820 0.043 0.000 1.930 165 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 165 A C 2.557 180.158 177.584 0.028 0.000 1.175 165 A CA 2.248 54.305 52.037 0.034 0.000 0.627 165 A CB -0.726 18.295 19.000 0.035 0.000 0.815 165 A HN 0.695 nan 8.150 nan 0.000 0.443 166 S N -0.045 115.673 115.700 0.031 0.000 2.383 166 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 166 S C 1.859 176.473 174.600 0.022 0.000 1.026 166 S CA 1.336 59.551 58.200 0.025 0.000 0.981 166 S CB -0.675 62.541 63.200 0.027 0.000 0.818 166 S HN 0.435 nan 8.310 nan 0.000 0.472 167 L N 1.804 123.042 121.223 0.025 0.000 2.201 167 L HA -0.032 4.307 4.340 -0.000 0.000 0.212 167 L C 2.811 179.690 176.870 0.015 0.000 1.105 167 L CA 1.314 56.166 54.840 0.020 0.000 0.775 167 L CB -0.619 41.453 42.059 0.022 0.000 0.913 167 L HN 0.531 nan 8.230 nan 0.000 0.440 168 K N -1.895 118.514 120.400 0.016 0.000 2.487 168 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 168 K C 1.612 178.218 176.600 0.011 0.000 1.027 168 K CA 0.179 56.474 56.287 0.012 0.000 1.054 168 K CB -0.358 32.150 32.500 0.012 0.000 0.824 168 K HN 0.318 nan 8.250 nan 0.000 0.510 169 Q N 0.841 120.648 119.800 0.012 0.000 2.030 169 Q HA 0.066 4.406 4.340 -0.000 0.000 0.204 169 Q C 1.202 177.207 176.000 0.008 0.000 0.986 169 Q CA 1.855 57.665 55.803 0.011 0.000 0.843 169 Q CB -0.233 28.512 28.738 0.012 0.000 0.904 169 Q HN 0.674 nan 8.270 nan 0.000 0.420 170 S N 0.000 115.705 115.700 0.008 0.000 2.498 170 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 170 S CA 0.000 58.205 58.200 0.009 0.000 1.107 170 S CB 0.000 63.207 63.200 0.011 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517