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 1nbx_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTAES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 16 G C 0.000 174.832 174.900 -0.113 0.000 0.946 16 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 17 I N 1.698 122.047 120.570 -0.367 0.000 2.480 17 I HA 0.059 4.195 4.170 -0.057 0.000 0.251 17 I C 1.238 177.380 176.117 0.042 0.000 1.124 17 I CA 0.828 61.987 61.300 -0.235 0.000 1.444 17 I CB -0.074 37.567 38.000 -0.597 0.000 1.098 17 I HN -0.048 nan 8.210 nan 0.000 0.428 18 T N 1.974 116.469 114.554 -0.098 0.000 2.871 18 T HA 0.404 4.719 4.350 -0.057 0.000 0.296 18 T C 0.298 174.962 174.700 -0.061 0.000 0.998 18 T CA 0.863 62.917 62.100 -0.076 0.000 1.162 18 T CB 0.403 69.214 68.868 -0.095 0.000 0.947 18 T HN 0.668 nan 8.240 nan 0.000 0.536 19 G N 2.682 111.439 108.800 -0.072 0.000 2.350 19 G HA2 0.242 4.167 3.960 -0.057 0.000 0.282 19 G HA3 0.242 4.167 3.960 -0.057 0.000 0.282 19 G C -0.920 173.857 174.900 -0.205 0.000 1.314 19 G CA -0.963 44.029 45.100 -0.179 0.000 0.915 19 G HN 0.637 nan 8.290 nan 0.000 0.499 20 T N 0.688 115.036 114.554 -0.343 0.000 2.767 20 T HA 0.591 4.907 4.350 -0.057 0.000 0.284 20 T C -1.104 173.229 174.700 -0.611 0.000 0.973 20 T CA 0.285 62.163 62.100 -0.370 0.000 0.996 20 T CB 0.783 69.452 68.868 -0.331 0.000 0.927 20 T HN 0.438 nan 8.240 nan 0.000 0.456 21 W N 2.110 123.177 121.300 -0.390 0.000 2.819 21 W HA 0.607 5.233 4.660 -0.056 0.000 0.337 21 W C -1.105 175.304 176.519 -0.184 0.000 1.077 21 W CA -0.938 56.285 57.345 -0.203 0.000 1.226 21 W CB 1.314 30.727 29.460 -0.080 0.000 1.419 21 W HN 0.591 nan 8.180 nan 0.000 0.502 22 Y N 2.902 123.519 120.300 0.529 0.000 2.409 22 Y HA 0.304 4.820 4.550 -0.057 0.000 0.343 22 Y C 0.577 176.652 175.900 0.292 0.000 0.973 22 Y CA -1.212 57.126 58.100 0.397 0.000 1.064 22 Y CB 1.280 39.870 38.460 0.218 0.000 1.207 22 Y HN 0.409 nan 8.280 nan 0.000 0.452 23 N N 1.289 120.161 118.700 0.286 0.000 2.491 23 N HA 0.046 4.751 4.740 -0.057 0.000 0.279 23 N C 0.753 176.274 175.510 0.019 0.000 1.236 23 N CA -0.650 52.298 53.050 -0.170 0.000 0.982 23 N CB 0.496 38.675 38.487 -0.513 0.000 1.194 23 N HN 0.733 nan 8.380 nan 0.000 0.582 24 Q N -0.436 119.339 119.800 -0.042 0.000 2.291 24 Q HA -0.048 4.258 4.340 -0.057 0.000 0.206 24 Q C 1.298 177.327 176.000 0.048 0.000 0.976 24 Q CA 1.149 56.968 55.803 0.026 0.000 0.875 24 Q CB -0.442 28.313 28.738 0.028 0.000 0.927 24 Q HN 0.650 nan 8.270 nan 0.000 0.450 25 L N 0.025 121.283 121.223 0.058 0.000 2.554 25 L HA 0.109 4.415 4.340 -0.057 0.000 0.226 25 L C 1.371 178.297 176.870 0.093 0.000 1.137 25 L CA 0.675 55.557 54.840 0.070 0.000 0.863 25 L CB -0.332 41.771 42.059 0.074 0.000 0.985 25 L HN 0.545 nan 8.230 nan 0.000 0.451 26 G N -0.844 108.033 108.800 0.128 0.000 2.241 26 G HA2 -0.285 3.641 3.960 -0.057 0.000 0.244 26 G HA3 -0.285 3.641 3.960 -0.057 0.000 0.244 26 G C 0.488 175.526 174.900 0.230 0.000 0.998 26 G CA 0.317 45.505 45.100 0.148 0.000 0.621 26 G HN 0.336 nan 8.290 nan 0.000 0.519 27 S N 0.984 116.833 115.700 0.247 0.000 2.563 27 S HA 0.460 4.895 4.470 -0.057 0.000 0.284 27 S C 0.436 175.262 174.600 0.377 0.000 1.331 27 S CA 0.968 59.327 58.200 0.265 0.000 1.047 27 S CB 1.065 64.445 63.200 0.300 0.000 0.859 27 S HN 0.520 nan 8.310 nan 0.000 0.514 28 T N 3.237 117.912 114.554 0.201 0.000 2.792 28 T HA 0.506 4.821 4.350 -0.057 0.000 0.280 28 T C -0.826 173.843 174.700 -0.052 0.000 0.990 28 T CA -0.217 61.976 62.100 0.156 0.000 0.960 28 T CB 0.171 69.116 68.868 0.128 0.000 0.939 28 T HN 0.363 nan 8.240 nan 0.000 0.439 29 F N 3.543 123.468 119.950 -0.042 0.000 2.427 29 F HA 0.503 4.995 4.527 -0.058 0.000 0.348 29 F C -0.128 175.563 175.800 -0.182 0.000 1.125 29 F CA -1.186 56.733 58.000 -0.134 0.000 0.989 29 F CB 1.117 39.973 39.000 -0.240 0.000 1.165 29 F HN 0.243 nan 8.300 nan 0.000 0.442 30 I N 5.266 125.789 120.570 -0.078 0.000 2.330 30 I HA 0.388 4.524 4.170 -0.057 0.000 0.289 30 I C -0.328 175.710 176.117 -0.132 0.000 1.001 30 I CA -1.023 60.220 61.300 -0.096 0.000 1.193 30 I CB 0.976 38.917 38.000 -0.097 0.000 1.345 30 I HN 0.167 nan 8.210 nan 0.000 0.461 31 V N 5.634 125.477 119.914 -0.119 0.000 2.656 31 V HA 0.566 4.652 4.120 -0.057 0.000 0.307 31 V C 0.073 176.082 176.094 -0.142 0.000 1.051 31 V CA -0.505 61.676 62.300 -0.198 0.000 0.893 31 V CB 2.320 33.947 31.823 -0.327 0.000 0.999 31 V HN 0.747 nan 8.190 nan 0.000 0.426 32 T N 3.554 118.019 114.554 -0.148 0.000 2.807 32 T HA 0.689 5.005 4.350 -0.057 0.000 0.279 32 T C -0.076 174.546 174.700 -0.130 0.000 0.993 32 T CA -0.317 61.712 62.100 -0.117 0.000 0.970 32 T CB 1.627 70.448 68.868 -0.079 0.000 0.950 32 T HN 0.928 nan 8.240 nan 0.000 0.441 33 A N 2.692 125.419 122.820 -0.155 0.000 2.253 33 A HA 0.751 5.037 4.320 -0.057 0.000 0.316 33 A C 0.701 178.297 177.584 0.020 0.000 1.327 33 A CA -0.634 51.299 52.037 -0.173 0.000 0.917 33 A CB 0.223 18.908 19.000 -0.524 0.000 1.162 33 A HN 0.943 nan 8.150 nan 0.000 0.535 34 G N 0.302 109.185 108.800 0.138 0.000 2.504 34 G HA2 0.493 4.419 3.960 -0.057 0.000 0.288 34 G HA3 0.493 4.419 3.960 -0.057 0.000 0.288 34 G C 1.039 176.033 174.900 0.158 0.000 1.182 34 G CA 0.061 45.224 45.100 0.106 0.000 0.894 34 G HN 1.247 nan 8.290 nan 0.000 0.521 35 A N -0.268 122.602 122.820 0.083 0.000 2.024 35 A HA -0.002 4.284 4.320 -0.057 0.000 0.220 35 A C 1.344 178.938 177.584 0.015 0.000 1.164 35 A CA 1.573 53.647 52.037 0.062 0.000 0.643 35 A CB -0.070 18.949 19.000 0.032 0.000 0.806 35 A HN 0.441 nan 8.150 nan 0.000 0.451 36 D N -1.019 119.384 120.400 0.006 0.000 3.139 36 D HA 0.412 5.018 4.640 -0.057 0.000 0.268 36 D C 1.177 177.425 176.300 -0.086 0.000 1.322 36 D CA 0.692 54.666 54.000 -0.043 0.000 0.940 36 D CB -0.519 40.265 40.800 -0.026 0.000 1.050 36 D HN 0.389 nan 8.370 nan 0.000 0.503 37 G N 0.751 109.425 108.800 -0.210 0.000 2.200 37 G HA2 -0.293 3.633 3.960 -0.057 0.000 0.268 37 G HA3 -0.293 3.633 3.960 -0.057 0.000 0.268 37 G C 0.680 175.544 174.900 -0.059 0.000 0.986 37 G CA 0.495 45.304 45.100 -0.485 0.000 0.677 37 G HN 0.681 nan 8.290 nan 0.000 0.532 38 A N -0.619 122.254 122.820 0.089 0.000 2.388 38 A HA 0.706 4.992 4.320 -0.057 0.000 0.257 38 A C -0.152 177.550 177.584 0.197 0.000 1.095 38 A CA 0.001 52.112 52.037 0.124 0.000 0.791 38 A CB 0.791 19.828 19.000 0.062 0.000 1.029 38 A HN 0.809 nan 8.150 nan 0.000 0.489 39 L N 2.392 123.692 121.223 0.128 0.000 2.356 39 L HA 0.654 4.960 4.340 -0.057 0.000 0.277 39 L C 0.469 177.319 176.870 -0.033 0.000 0.996 39 L CA 0.353 55.203 54.840 0.017 0.000 0.822 39 L CB 1.738 43.805 42.059 0.014 0.000 1.256 39 L HN 0.946 nan 8.230 nan 0.000 0.413 40 T N 0.187 114.693 114.554 -0.079 0.000 2.896 40 T HA 1.009 5.325 4.350 -0.057 0.000 0.297 40 T C -0.223 174.399 174.700 -0.129 0.000 1.108 40 T CA -0.223 61.828 62.100 -0.082 0.000 1.004 40 T CB 2.357 71.198 68.868 -0.045 0.000 1.159 40 T HN 0.937 nan 8.240 nan 0.000 0.499 41 G N 0.586 109.311 108.800 -0.126 0.000 2.336 41 G HA2 0.569 4.495 3.960 -0.057 0.000 0.286 41 G HA3 0.569 4.495 3.960 -0.057 0.000 0.286 41 G C -0.905 173.917 174.900 -0.130 0.000 1.269 41 G CA -0.125 44.887 45.100 -0.146 0.000 0.873 41 G HN 1.593 nan 8.290 nan 0.000 0.494 42 T N -2.453 112.014 114.554 -0.144 0.000 2.903 42 T HA 0.872 5.188 4.350 -0.057 0.000 0.299 42 T C -0.415 174.157 174.700 -0.214 0.000 1.093 42 T CA 0.149 62.172 62.100 -0.128 0.000 1.002 42 T CB 1.847 70.662 68.868 -0.088 0.000 1.127 42 T HN 2.132 nan 8.240 nan 0.000 0.488 43 A N 1.872 124.553 122.820 -0.232 0.000 2.331 43 A HA 0.875 5.161 4.320 -0.057 0.000 0.320 43 A C -0.204 177.298 177.584 -0.137 0.000 1.138 43 A CA -0.766 50.980 52.037 -0.484 0.000 0.790 43 A CB 0.903 19.541 19.000 -0.605 0.000 1.206 43 A HN 1.147 nan 8.150 nan 0.000 0.470 44 E N 0.500 120.591 120.200 -0.182 0.000 2.454 44 E HA 0.606 4.922 4.350 -0.057 0.000 0.279 44 E C -0.554 176.056 176.600 0.017 0.000 1.029 44 E CA -0.615 55.784 56.400 -0.001 0.000 0.831 44 E CB 1.022 30.713 29.700 -0.014 0.000 1.405 44 E HN 0.691 nan 8.360 nan 0.000 0.463 45 S N -0.042 115.691 115.700 0.056 0.000 2.617 45 S HA 0.483 4.919 4.470 -0.057 0.000 0.269 45 S C 1.304 175.943 174.600 0.065 0.000 1.292 45 S CA -0.152 58.085 58.200 0.061 0.000 1.010 45 S CB 1.341 64.571 63.200 0.050 0.000 0.944 45 S HN 0.853 nan 8.310 nan 0.000 0.536 46 A N 1.542 124.410 122.820 0.080 0.000 1.903 46 A HA -0.093 4.193 4.320 -0.057 0.000 0.219 46 A C 2.143 179.760 177.584 0.054 0.000 1.191 46 A CA 2.021 54.109 52.037 0.085 0.000 0.638 46 A CB -1.393 17.646 19.000 0.066 0.000 0.823 46 A HN 0.962 nan 8.150 nan 0.000 0.451 47 V N -0.590 119.344 119.914 0.033 0.000 3.078 47 V HA 0.093 4.179 4.120 -0.057 0.000 0.265 47 V C 1.890 177.989 176.094 0.007 0.000 1.122 47 V CA 1.547 63.856 62.300 0.015 0.000 1.141 47 V CB -0.969 30.858 31.823 0.005 0.000 0.735 47 V HN 1.273 nan 8.190 nan 0.000 0.498 48 G N 1.474 110.281 108.800 0.013 0.000 2.166 48 G HA2 -0.317 3.609 3.960 -0.057 0.000 0.260 48 G HA3 -0.317 3.609 3.960 -0.057 0.000 0.260 48 G C 0.180 175.066 174.900 -0.023 0.000 0.986 48 G CA 0.517 45.617 45.100 0.000 0.000 0.683 48 G HN 0.769 nan 8.290 nan 0.000 0.527 49 N N 0.139 118.818 118.700 -0.035 0.000 2.525 49 N HA 0.534 5.239 4.740 -0.057 0.000 0.271 49 N C 1.462 176.913 175.510 -0.098 0.000 1.194 49 N CA 0.309 53.317 53.050 -0.071 0.000 0.964 49 N CB 1.183 39.620 38.487 -0.082 0.000 1.126 49 N HN 0.530 nan 8.380 nan 0.000 0.452 50 A N 1.884 124.617 122.820 -0.145 0.000 1.948 50 A HA -0.231 4.055 4.320 -0.057 0.000 0.220 50 A C 1.790 179.245 177.584 -0.215 0.000 1.177 50 A CA 1.647 53.584 52.037 -0.166 0.000 0.636 50 A CB -0.732 18.134 19.000 -0.223 0.000 0.815 50 A HN 0.829 nan 8.150 nan 0.000 0.449 51 E N 0.148 120.158 120.200 -0.316 0.000 2.333 51 E HA -0.092 4.224 4.350 -0.057 0.000 0.198 51 E C 1.846 178.373 176.600 -0.122 0.000 1.007 51 E CA 1.208 57.454 56.400 -0.257 0.000 0.845 51 E CB -0.121 29.441 29.700 -0.230 0.000 0.766 51 E HN 0.752 nan 8.360 nan 0.000 0.507 52 S N -0.442 115.205 115.700 -0.088 0.000 2.568 52 S HA 0.167 4.603 4.470 -0.057 0.000 0.232 52 S C 0.548 175.165 174.600 0.027 0.000 0.975 52 S CA -0.662 57.560 58.200 0.038 0.000 0.949 52 S CB 0.232 63.476 63.200 0.074 0.000 0.829 52 S HN -0.005 nan 8.310 nan 0.000 0.479 53 R N 0.507 120.903 120.500 -0.173 0.000 2.312 53 R HA 0.569 4.875 4.340 -0.057 0.000 0.311 53 R C -1.730 174.381 176.300 -0.315 0.000 1.004 53 R CA -0.436 55.593 56.100 -0.119 0.000 0.902 53 R CB 0.606 30.860 30.300 -0.076 0.000 1.073 53 R HN 0.370 nan 8.270 nan 0.000 0.457 54 Y N 1.518 121.826 120.300 0.014 0.000 2.553 54 Y HA 0.312 4.829 4.550 -0.055 0.000 0.347 54 Y C -0.233 175.611 175.900 -0.093 0.000 1.019 54 Y CA -0.957 57.130 58.100 -0.021 0.000 1.032 54 Y CB 1.813 40.251 38.460 -0.036 0.000 1.284 54 Y HN 0.168 nan 8.280 nan 0.000 0.466 55 V N 3.915 123.870 119.914 0.069 0.000 2.686 55 V HA 0.287 4.372 4.120 -0.057 0.000 0.295 55 V C -0.354 175.721 176.094 -0.032 0.000 1.055 55 V CA -0.365 61.932 62.300 -0.005 0.000 1.050 55 V CB 0.747 32.566 31.823 -0.006 0.000 0.984 55 V HN 0.557 nan 8.190 nan 0.000 0.482 56 L N 3.123 124.313 121.223 -0.054 0.000 2.346 56 L HA 0.985 5.291 4.340 -0.057 0.000 0.274 56 L C -0.425 176.430 176.870 -0.025 0.000 1.007 56 L CA -0.078 54.739 54.840 -0.038 0.000 0.818 56 L CB 2.129 44.104 42.059 -0.141 0.000 1.284 56 L HN 0.581 nan 8.230 nan 0.000 0.424 57 T N 1.163 115.749 114.554 0.054 0.000 2.916 57 T HA 0.920 5.236 4.350 -0.057 0.000 0.305 57 T C -0.463 174.322 174.700 0.142 0.000 1.119 57 T CA 0.185 62.318 62.100 0.055 0.000 1.008 57 T CB 1.378 70.272 68.868 0.043 0.000 1.129 57 T HN 1.367 nan 8.240 nan 0.000 0.480 58 G N 2.707 111.590 108.800 0.137 0.000 2.570 58 G HA2 0.683 4.609 3.960 -0.057 0.000 0.310 58 G HA3 0.683 4.609 3.960 -0.057 0.000 0.310 58 G C -1.948 173.048 174.900 0.160 0.000 1.266 58 G CA -0.781 44.437 45.100 0.198 0.000 0.825 58 G HN 0.738 nan 8.290 nan 0.000 0.483 59 R N -1.151 119.458 120.500 0.181 0.000 2.808 59 R HA 0.636 4.941 4.340 -0.057 0.000 0.272 59 R C -1.611 174.835 176.300 0.243 0.000 0.995 59 R CA -0.672 55.525 56.100 0.162 0.000 0.917 59 R CB 1.806 32.148 30.300 0.071 0.000 1.217 59 R HN 0.909 nan 8.270 nan 0.000 0.471 60 Y N -2.368 117.946 120.300 0.025 0.000 2.625 60 Y HA 0.396 4.912 4.550 -0.057 0.000 0.338 60 Y C -0.831 175.077 175.900 0.012 0.000 1.123 60 Y CA -1.583 56.528 58.100 0.020 0.000 1.046 60 Y CB 0.978 39.438 38.460 -0.001 0.000 1.299 60 Y HN 0.415 nan 8.280 nan 0.000 0.464 61 D N 1.642 122.026 120.400 -0.026 0.000 2.348 61 D HA 0.086 4.692 4.640 -0.057 0.000 0.259 61 D C 0.861 177.062 176.300 -0.165 0.000 1.296 61 D CA 0.724 54.665 54.000 -0.098 0.000 0.931 61 D CB 0.741 41.562 40.800 0.034 0.000 1.067 61 D HN 0.698 nan 8.370 nan 0.000 0.503 62 S N 2.314 117.774 115.700 -0.400 0.000 2.607 62 S HA 0.163 4.599 4.470 -0.057 0.000 0.224 62 S C 0.817 175.384 174.600 -0.056 0.000 0.969 62 S CA -0.038 57.992 58.200 -0.284 0.000 0.927 62 S CB 0.298 63.273 63.200 -0.374 0.000 0.772 62 S HN 0.424 nan 8.310 nan 0.000 0.533 63 A N 2.367 125.166 122.820 -0.035 0.000 3.266 63 A HA 0.599 4.885 4.320 -0.057 0.000 0.310 63 A C -2.648 174.951 177.584 0.025 0.000 1.066 63 A CA -1.278 50.762 52.037 0.005 0.000 0.839 63 A CB 0.392 19.386 19.000 -0.009 0.000 1.192 63 A HN 0.371 nan 8.150 nan 0.000 0.496 64 P HA 0.425 nan 4.420 nan 0.000 0.273 64 P C 0.432 177.763 177.300 0.053 0.000 1.250 64 P CA -0.054 63.086 63.100 0.066 0.000 0.793 64 P CB 0.722 32.487 31.700 0.108 0.000 1.011 65 A N 0.708 123.557 122.820 0.048 0.000 2.406 65 A HA 0.306 4.592 4.320 -0.057 0.000 0.243 65 A C 1.204 178.815 177.584 0.044 0.000 1.082 65 A CA 0.389 52.450 52.037 0.039 0.000 0.786 65 A CB -0.619 18.401 19.000 0.033 0.000 1.029 65 A HN 0.633 nan 8.150 nan 0.000 0.495 66 T N -1.649 112.927 114.554 0.036 0.000 3.069 66 T HA 0.089 4.405 4.350 -0.057 0.000 0.252 66 T C 0.360 175.078 174.700 0.031 0.000 1.053 66 T CA 0.592 62.714 62.100 0.037 0.000 0.964 66 T CB -0.225 68.662 68.868 0.031 0.000 1.005 66 T HN 0.727 nan 8.240 nan 0.000 0.532 67 D N 1.328 121.745 120.400 0.028 0.000 2.352 67 D HA 0.243 4.849 4.640 -0.057 0.000 0.232 67 D C 1.666 177.978 176.300 0.022 0.000 1.055 67 D CA 0.439 54.453 54.000 0.022 0.000 0.891 67 D CB -0.751 40.060 40.800 0.019 0.000 0.897 67 D HN 0.493 nan 8.370 nan 0.000 0.529 68 G N -0.820 107.995 108.800 0.026 0.000 2.194 68 G HA2 -0.273 3.653 3.960 -0.057 0.000 0.236 68 G HA3 -0.273 3.653 3.960 -0.057 0.000 0.236 68 G C 0.483 175.395 174.900 0.020 0.000 0.987 68 G CA 0.128 45.240 45.100 0.021 0.000 0.635 68 G HN 0.425 nan 8.290 nan 0.000 0.520 69 S N 0.605 116.321 115.700 0.026 0.000 2.584 69 S HA 0.535 4.971 4.470 -0.057 0.000 0.270 69 S C 1.182 175.805 174.600 0.039 0.000 1.346 69 S CA 0.299 58.516 58.200 0.028 0.000 1.018 69 S CB 1.108 64.327 63.200 0.032 0.000 0.899 69 S HN 1.222 nan 8.310 nan 0.000 0.542 70 G N 0.571 109.393 108.800 0.037 0.000 2.543 70 G HA2 0.453 4.379 3.960 -0.057 0.000 0.290 70 G HA3 0.453 4.379 3.960 -0.057 0.000 0.290 70 G C -0.782 174.183 174.900 0.107 0.000 1.310 70 G CA -0.505 44.629 45.100 0.057 0.000 1.025 70 G HN 0.580 nan 8.290 nan 0.000 0.502 71 T N 0.818 115.478 114.554 0.177 0.000 2.743 71 T HA 0.552 4.868 4.350 -0.057 0.000 0.292 71 T C 0.560 175.361 174.700 0.169 0.000 0.972 71 T CA -0.019 62.202 62.100 0.202 0.000 0.967 71 T CB 1.011 70.062 68.868 0.306 0.000 0.926 71 T HN 0.798 nan 8.240 nan 0.000 0.459 72 A N 4.078 126.973 122.820 0.125 0.000 2.462 72 A HA 0.627 4.913 4.320 -0.057 0.000 0.243 72 A C -0.184 177.478 177.584 0.130 0.000 1.076 72 A CA -0.155 51.942 52.037 0.099 0.000 0.773 72 A CB -0.367 18.673 19.000 0.066 0.000 1.010 72 A HN 0.797 nan 8.150 nan 0.000 0.493 73 L N -0.719 120.569 121.223 0.109 0.000 2.765 73 L HA 1.026 5.332 4.340 -0.057 0.000 0.263 73 L C -0.101 176.821 176.870 0.087 0.000 1.068 73 L CA -0.061 54.866 54.840 0.145 0.000 0.903 73 L CB 1.048 43.219 42.059 0.187 0.000 1.512 73 L HN 1.227 nan 8.230 nan 0.000 0.404 74 G N -1.527 107.354 108.800 0.136 0.000 2.673 74 G HA2 0.653 4.579 3.960 -0.057 0.000 0.292 74 G HA3 0.653 4.579 3.960 -0.057 0.000 0.292 74 G C -2.541 172.502 174.900 0.240 0.000 1.450 74 G CA -0.082 45.054 45.100 0.060 0.000 0.837 74 G HN 1.464 nan 8.290 nan 0.000 0.505 75 W N -0.454 120.916 121.300 0.117 0.000 3.074 75 W HA 0.819 5.446 4.660 -0.055 0.000 0.332 75 W C -1.076 175.588 176.519 0.241 0.000 1.253 75 W CA -1.289 56.122 57.345 0.110 0.000 1.180 75 W CB 0.931 30.389 29.460 -0.003 0.000 1.445 75 W HN 0.612 nan 8.180 nan 0.000 0.573 76 T N 1.677 116.510 114.554 0.465 0.000 2.893 76 T HA 0.659 4.974 4.350 -0.057 0.000 0.291 76 T C -1.468 173.419 174.700 0.313 0.000 1.028 76 T CA -0.664 61.634 62.100 0.329 0.000 0.995 76 T CB 1.883 70.839 68.868 0.148 0.000 1.051 76 T HN 0.454 nan 8.240 nan 0.000 0.470 77 V N 1.963 121.986 119.914 0.182 0.000 2.525 77 V HA 0.730 4.816 4.120 -0.057 0.000 0.299 77 V C -0.149 175.630 176.094 -0.525 0.000 1.034 77 V CA -0.984 61.188 62.300 -0.212 0.000 0.863 77 V CB 1.581 33.114 31.823 -0.484 0.000 0.999 77 V HN 1.118 nan 8.190 nan 0.000 0.423 78 A N 4.007 126.601 122.820 -0.376 0.000 2.290 78 A HA 0.612 4.898 4.320 -0.057 0.000 0.310 78 A C -0.647 176.729 177.584 -0.348 0.000 1.202 78 A CA -0.409 51.448 52.037 -0.300 0.000 0.837 78 A CB 0.285 19.240 19.000 -0.075 0.000 1.139 78 A HN 0.933 nan 8.150 nan 0.000 0.509 79 W N 2.737 124.007 121.300 -0.050 0.000 1.496 79 W HA 0.351 4.976 4.660 -0.058 0.000 0.422 79 W C 0.716 177.304 176.519 0.114 0.000 0.638 79 W CA -0.098 57.126 57.345 -0.202 0.000 2.105 79 W CB 0.230 29.494 29.460 -0.326 0.000 1.639 79 W HN 0.607 nan 8.180 nan 0.000 0.304 80 K N 2.822 123.442 120.400 0.367 0.000 2.397 80 K HA 0.288 4.574 4.320 -0.057 0.000 0.253 80 K C -0.406 176.345 176.600 0.253 0.000 0.932 80 K CA -0.517 55.938 56.287 0.281 0.000 0.795 80 K CB 0.990 33.559 32.500 0.114 0.000 1.159 80 K HN 0.211 nan 8.250 nan 0.000 0.424 81 N N 1.642 120.403 118.700 0.101 0.000 3.343 81 N HA 0.215 4.921 4.740 -0.057 0.000 0.330 81 N C -0.041 175.366 175.510 -0.172 0.000 1.560 81 N CA -0.715 52.281 53.050 -0.091 0.000 0.752 81 N CB 0.056 38.363 38.487 -0.299 0.000 1.863 81 N HN 0.407 nan 8.380 nan 0.000 0.636 82 N N -1.170 117.307 118.700 -0.372 0.000 2.550 82 N HA -0.021 4.685 4.740 -0.057 0.000 0.186 82 N C 0.078 175.147 175.510 -0.736 0.000 1.110 82 N CA 0.887 53.575 53.050 -0.602 0.000 0.912 82 N CB -0.182 37.807 38.487 -0.831 0.000 0.968 82 N HN 0.503 nan 8.380 nan 0.000 0.448 83 Y N -0.821 119.445 120.300 -0.057 0.000 2.483 83 Y HA 0.356 4.872 4.550 -0.057 0.000 0.258 83 Y C 1.217 177.107 175.900 -0.017 0.000 1.083 83 Y CA -0.118 57.957 58.100 -0.041 0.000 1.283 83 Y CB 0.766 39.191 38.460 -0.058 0.000 1.178 83 Y HN -0.181 nan 8.280 nan 0.000 0.515 84 R N 0.449 121.003 120.500 0.090 0.000 2.733 84 R HA 0.309 4.615 4.340 -0.057 0.000 0.272 84 R C -2.179 174.172 176.300 0.085 0.000 1.029 84 R CA -0.602 55.555 56.100 0.095 0.000 0.888 84 R CB 1.878 32.268 30.300 0.149 0.000 1.251 84 R HN 0.100 nan 8.270 nan 0.000 0.464 85 N N 0.360 119.073 118.700 0.021 0.000 2.616 85 N HA 0.310 5.016 4.740 -0.057 0.000 0.281 85 N C -1.052 174.316 175.510 -0.237 0.000 1.145 85 N CA 0.076 53.068 53.050 -0.098 0.000 0.919 85 N CB 1.990 40.339 38.487 -0.229 0.000 1.509 85 N HN 0.624 nan 8.380 nan 0.000 0.537 86 A N 2.189 124.963 122.820 -0.077 0.000 2.345 86 A HA 0.193 4.479 4.320 -0.057 0.000 0.225 86 A C 0.041 177.624 177.584 -0.002 0.000 1.243 86 A CA 0.045 52.050 52.037 -0.053 0.000 0.875 86 A CB -0.506 18.494 19.000 0.000 0.000 0.929 86 A HN 0.774 nan 8.150 nan 0.000 0.502 87 H N 0.460 119.594 119.070 0.107 0.000 2.692 87 H HA -0.158 4.364 4.556 -0.058 0.000 0.316 87 H C 0.175 175.554 175.328 0.085 0.000 1.176 87 H CA 0.928 57.024 56.048 0.080 0.000 1.142 87 H CB -2.099 27.692 29.762 0.049 0.000 1.475 87 H HN 0.835 nan 8.280 nan 0.000 0.423 88 S N -1.961 113.864 115.700 0.208 0.000 2.643 88 S HA 0.912 5.347 4.470 -0.057 0.000 0.270 88 S C -0.781 173.960 174.600 0.235 0.000 1.166 88 S CA -0.520 57.801 58.200 0.200 0.000 0.815 88 S CB 2.869 66.174 63.200 0.176 0.000 1.139 88 S HN 0.904 nan 8.310 nan 0.000 0.472 89 A N 0.408 123.335 122.820 0.179 0.000 2.486 89 A HA 0.847 5.133 4.320 -0.057 0.000 0.300 89 A C -0.642 176.990 177.584 0.080 0.000 1.048 89 A CA -0.685 51.386 52.037 0.056 0.000 0.696 89 A CB 1.767 20.772 19.000 0.009 0.000 1.278 89 A HN 0.811 nan 8.150 nan 0.000 0.405 90 T N 1.874 116.429 114.554 0.002 0.000 2.829 90 T HA 0.709 5.025 4.350 -0.057 0.000 0.280 90 T C -0.090 174.485 174.700 -0.208 0.000 0.999 90 T CA -0.035 61.979 62.100 -0.143 0.000 0.983 90 T CB 1.356 70.040 68.868 -0.307 0.000 0.968 90 T HN 1.032 nan 8.240 nan 0.000 0.446 91 T N 0.426 114.838 114.554 -0.237 0.000 2.807 91 T HA 0.614 4.930 4.350 -0.057 0.000 0.279 91 T C -1.002 173.543 174.700 -0.257 0.000 0.993 91 T CA -0.856 61.170 62.100 -0.124 0.000 0.970 91 T CB 1.047 69.894 68.868 -0.035 0.000 0.950 91 T HN 0.539 nan 8.240 nan 0.000 0.441 92 W N 2.037 123.149 121.300 -0.315 0.000 2.475 92 W HA 0.557 5.186 4.660 -0.052 0.000 0.317 92 W C 0.038 176.291 176.519 -0.443 0.000 1.046 92 W CA -0.872 56.211 57.345 -0.438 0.000 1.215 92 W CB 2.165 31.005 29.460 -1.035 0.000 1.335 92 W HN 0.712 nan 8.180 nan 0.000 0.471 93 S N 2.254 117.926 115.700 -0.047 0.000 2.478 93 S HA 0.881 5.316 4.470 -0.057 0.000 0.312 93 S C -0.101 174.482 174.600 -0.028 0.000 1.094 93 S CA -0.053 58.117 58.200 -0.051 0.000 1.081 93 S CB 1.281 64.465 63.200 -0.027 0.000 1.007 93 S HN 0.732 nan 8.310 nan 0.000 0.475 94 G N 2.734 111.517 108.800 -0.029 0.000 2.494 94 G HA2 0.579 4.505 3.960 -0.057 0.000 0.308 94 G HA3 0.579 4.505 3.960 -0.057 0.000 0.308 94 G C -2.119 172.796 174.900 0.026 0.000 1.263 94 G CA -0.720 44.382 45.100 0.004 0.000 0.840 94 G HN 0.867 nan 8.290 nan 0.000 0.479 95 Q N -1.378 118.447 119.800 0.041 0.000 2.418 95 Q HA 0.583 4.889 4.340 -0.057 0.000 0.282 95 Q C -1.935 174.114 176.000 0.081 0.000 1.044 95 Q CA -1.075 54.771 55.803 0.072 0.000 0.813 95 Q CB 2.580 31.354 28.738 0.061 0.000 1.428 95 Q HN 0.735 nan 8.270 nan 0.000 0.402 96 Y N 1.525 121.812 120.300 -0.021 0.000 2.336 96 Y HA 0.514 5.030 4.550 -0.057 0.000 0.335 96 Y C -1.357 174.560 175.900 0.030 0.000 1.046 96 Y CA -0.443 57.636 58.100 -0.035 0.000 1.198 96 Y CB 1.227 39.656 38.460 -0.052 0.000 1.182 96 Y HN 0.483 nan 8.280 nan 0.000 0.502 97 V N 7.633 127.232 119.914 -0.524 0.000 2.350 97 V HA 0.531 4.617 4.120 -0.057 0.000 0.285 97 V C 0.621 176.293 176.094 -0.703 0.000 1.014 97 V CA -0.366 61.654 62.300 -0.466 0.000 0.831 97 V CB 0.803 32.523 31.823 -0.172 0.000 1.000 97 V HN 1.063 nan 8.190 nan 0.000 0.433 98 G N 2.565 110.950 108.800 -0.692 0.000 2.525 98 G HA2 0.778 4.704 3.960 -0.057 0.000 0.287 98 G HA3 0.778 4.704 3.960 -0.057 0.000 0.287 98 G C 0.256 175.095 174.900 -0.101 0.000 1.350 98 G CA 0.152 45.033 45.100 -0.366 0.000 1.039 98 G HN 1.524 nan 8.290 nan 0.000 0.513 99 G N -2.419 106.383 108.800 0.003 0.000 2.362 99 G HA2 0.409 4.335 3.960 -0.057 0.000 0.517 99 G HA3 0.409 4.335 3.960 -0.057 0.000 0.517 99 G C 0.830 175.749 174.900 0.032 0.000 1.256 99 G CA 0.460 45.570 45.100 0.016 0.000 1.027 99 G HN 1.643 nan 8.290 nan 0.000 0.491 100 A N -0.787 122.049 122.820 0.026 0.000 2.066 100 A HA 0.378 4.664 4.320 -0.057 0.000 0.218 100 A C 1.301 178.904 177.584 0.031 0.000 1.157 100 A CA 2.221 54.274 52.037 0.026 0.000 0.670 100 A CB -0.089 18.922 19.000 0.020 0.000 0.804 100 A HN 0.699 nan 8.150 nan 0.000 0.453 101 E N 0.346 120.567 120.200 0.036 0.000 3.659 101 E HA 0.484 4.800 4.350 -0.057 0.000 0.217 101 E C -0.262 176.382 176.600 0.073 0.000 1.141 101 E CA -0.461 55.971 56.400 0.053 0.000 1.340 101 E CB 0.259 29.987 29.700 0.047 0.000 1.295 101 E HN 0.471 nan 8.360 nan 0.000 0.434 102 A N 2.081 124.956 122.820 0.091 0.000 2.587 102 A HA 0.146 4.431 4.320 -0.057 0.000 0.235 102 A C 0.070 177.827 177.584 0.289 0.000 1.044 102 A CA 0.618 52.739 52.037 0.140 0.000 0.754 102 A CB 0.280 19.443 19.000 0.270 0.000 0.968 102 A HN 0.531 nan 8.150 nan 0.000 0.509 103 R N 0.461 121.088 120.500 0.212 0.000 2.739 103 R HA 0.640 4.945 4.340 -0.057 0.000 0.271 103 R C -1.435 174.928 176.300 0.104 0.000 1.010 103 R CA -0.679 55.602 56.100 0.302 0.000 0.897 103 R CB 1.933 32.336 30.300 0.172 0.000 1.236 103 R HN 0.648 nan 8.270 nan 0.000 0.466 104 I N 1.900 122.499 120.570 0.049 0.000 2.382 104 I HA 0.309 4.444 4.170 -0.057 0.000 0.286 104 I C -0.743 175.465 176.117 0.152 0.000 1.002 104 I CA -0.835 60.441 61.300 -0.041 0.000 1.135 104 I CB 1.602 39.395 38.000 -0.344 0.000 1.288 104 I HN 0.339 nan 8.210 nan 0.000 0.448 105 N N 5.111 123.875 118.700 0.107 0.000 2.422 105 N HA 0.412 5.118 4.740 -0.057 0.000 0.266 105 N C -0.349 175.238 175.510 0.129 0.000 1.007 105 N CA -0.202 52.925 53.050 0.129 0.000 0.941 105 N CB 1.908 40.439 38.487 0.073 0.000 1.115 105 N HN 0.648 nan 8.380 nan 0.000 0.492 106 T N -0.991 113.685 114.554 0.202 0.000 2.906 106 T HA 0.511 4.827 4.350 -0.057 0.000 0.295 106 T C -0.591 174.229 174.700 0.200 0.000 1.075 106 T CA -0.892 61.331 62.100 0.205 0.000 1.005 106 T CB 2.099 71.176 68.868 0.349 0.000 1.136 106 T HN 0.292 nan 8.240 nan 0.000 0.498 107 Q N 0.964 120.830 119.800 0.109 0.000 2.377 107 Q HA 0.570 4.875 4.340 -0.057 0.000 0.271 107 Q C -1.041 174.951 176.000 -0.013 0.000 1.077 107 Q CA -1.019 54.781 55.803 -0.005 0.000 0.820 107 Q CB 2.486 31.182 28.738 -0.069 0.000 1.347 107 Q HN 0.845 nan 8.270 nan 0.000 0.444 108 W N 1.604 122.809 121.300 -0.159 0.000 2.882 108 W HA 0.728 5.353 4.660 -0.057 0.000 0.345 108 W C -1.945 174.412 176.519 -0.269 0.000 1.125 108 W CA -1.064 56.057 57.345 -0.374 0.000 1.167 108 W CB 0.677 29.667 29.460 -0.783 0.000 1.431 108 W HN 0.424 nan 8.180 nan 0.000 0.543 109 L N 3.461 124.722 121.223 0.064 0.000 2.341 109 L HA 0.450 4.755 4.340 -0.057 0.000 0.278 109 L C -0.833 176.123 176.870 0.144 0.000 1.005 109 L CA -1.083 53.800 54.840 0.071 0.000 0.818 109 L CB 1.762 43.814 42.059 -0.012 0.000 1.259 109 L HN 0.249 nan 8.230 nan 0.000 0.418 110 L N 2.931 124.287 121.223 0.223 0.000 2.325 110 L HA 0.625 4.930 4.340 -0.057 0.000 0.281 110 L C -0.452 176.463 176.870 0.075 0.000 1.004 110 L CA 0.216 55.128 54.840 0.120 0.000 0.823 110 L CB 1.698 43.821 42.059 0.108 0.000 1.236 110 L HN 0.477 nan 8.230 nan 0.000 0.415 111 T N 3.285 117.873 114.554 0.056 0.000 2.823 111 T HA 0.608 4.923 4.350 -0.057 0.000 0.279 111 T C -0.336 174.393 174.700 0.048 0.000 0.998 111 T CA -0.426 61.695 62.100 0.035 0.000 0.994 111 T CB 1.274 70.157 68.868 0.024 0.000 0.960 111 T HN 0.653 nan 8.240 nan 0.000 0.448 112 S N 1.376 117.090 115.700 0.024 0.000 2.509 112 S HA 0.640 5.076 4.470 -0.057 0.000 0.297 112 S C 0.691 175.304 174.600 0.022 0.000 1.118 112 S CA -0.897 57.324 58.200 0.035 0.000 1.074 112 S CB 1.443 64.650 63.200 0.011 0.000 1.038 112 S HN 0.922 nan 8.310 nan 0.000 0.498 113 G N 1.941 110.768 108.800 0.045 0.000 2.365 113 G HA2 0.454 4.380 3.960 -0.057 0.000 0.249 113 G HA3 0.454 4.380 3.960 -0.057 0.000 0.249 113 G C 0.009 174.902 174.900 -0.011 0.000 1.288 113 G CA -0.136 44.972 45.100 0.013 0.000 0.887 113 G HN 0.739 nan 8.290 nan 0.000 0.524 114 T N -1.152 113.387 114.554 -0.025 0.000 2.868 114 T HA 0.676 4.992 4.350 -0.057 0.000 0.306 114 T C 0.304 174.991 174.700 -0.021 0.000 1.224 114 T CA -0.175 61.904 62.100 -0.034 0.000 1.012 114 T CB 1.466 70.299 68.868 -0.057 0.000 1.221 114 T HN 0.880 nan 8.240 nan 0.000 0.499 115 T N -0.459 114.086 114.554 -0.013 0.000 2.766 115 T HA 0.354 4.670 4.350 -0.057 0.000 0.295 115 T C 1.135 175.846 174.700 0.018 0.000 1.024 115 T CA -0.386 61.716 62.100 0.002 0.000 1.018 115 T CB 0.441 69.315 68.868 0.010 0.000 1.002 115 T HN 0.751 nan 8.240 nan 0.000 0.532 116 E N 0.354 120.570 120.200 0.027 0.000 2.153 116 E HA -0.131 4.185 4.350 -0.057 0.000 0.194 116 E C 2.425 179.072 176.600 0.078 0.000 0.988 116 E CA 1.053 57.479 56.400 0.044 0.000 0.811 116 E CB -0.407 29.315 29.700 0.037 0.000 0.746 116 E HN 0.790 nan 8.360 nan 0.000 0.466 117 A N 1.557 124.425 122.820 0.081 0.000 1.933 117 A HA -0.156 4.130 4.320 -0.057 0.000 0.218 117 A C 1.649 179.366 177.584 0.221 0.000 1.175 117 A CA 1.242 53.355 52.037 0.127 0.000 0.628 117 A CB -0.172 18.887 19.000 0.097 0.000 0.814 117 A HN 0.153 nan 8.150 nan 0.000 0.444 118 N N -0.226 118.547 118.700 0.122 0.000 2.268 118 N HA 0.237 4.943 4.740 -0.057 0.000 0.204 118 N C 1.325 176.748 175.510 -0.144 0.000 1.124 118 N CA 0.752 53.806 53.050 0.006 0.000 0.838 118 N CB 0.194 38.643 38.487 -0.063 0.000 0.994 118 N HN 0.462 nan 8.380 nan 0.000 0.489 119 A N 1.266 124.098 122.820 0.020 0.000 1.969 119 A HA -0.112 4.173 4.320 -0.057 0.000 0.218 119 A C 1.937 179.499 177.584 -0.036 0.000 1.169 119 A CA 0.632 52.660 52.037 -0.014 0.000 0.635 119 A CB -0.879 18.149 19.000 0.047 0.000 0.810 119 A HN 0.627 nan 8.150 nan 0.000 0.445 120 W N 1.431 122.733 121.300 0.004 0.000 2.387 120 W HA -0.144 4.513 4.660 -0.003 0.000 0.272 120 W C 0.866 177.386 176.519 0.002 0.000 1.224 120 W CA 1.348 58.694 57.345 0.001 0.000 1.210 120 W CB -0.484 28.976 29.460 -0.000 0.000 1.125 120 W HN 0.501 nan 8.180 nan 0.000 0.572 121 K N 1.458 121.236 120.400 -1.036 0.000 2.593 121 K HA 0.234 4.520 4.320 -0.057 0.000 0.208 121 K C 1.186 177.518 176.600 -0.446 0.000 1.051 121 K CA 0.592 56.328 56.287 -0.919 0.000 1.111 121 K CB -0.137 31.462 32.500 -1.501 0.000 0.849 121 K HN -0.009 nan 8.250 nan 0.000 0.479 122 S N -0.281 115.258 115.700 -0.270 0.000 2.496 122 S HA 0.008 4.444 4.470 -0.057 0.000 0.224 122 S C 0.400 174.949 174.600 -0.085 0.000 0.996 122 S CA 0.048 58.160 58.200 -0.147 0.000 0.927 122 S CB -0.083 63.065 63.200 -0.087 0.000 0.774 122 S HN 0.221 nan 8.310 nan 0.000 0.524 123 T N 2.438 116.947 114.554 -0.075 0.000 2.847 123 T HA 0.557 4.873 4.350 -0.057 0.000 0.291 123 T C -0.618 174.069 174.700 -0.022 0.000 0.998 123 T CA -0.574 61.509 62.100 -0.028 0.000 0.967 123 T CB 1.405 70.262 68.868 -0.019 0.000 0.954 123 T HN 0.180 nan 8.240 nan 0.000 0.441 124 L N 2.771 124.010 121.223 0.027 0.000 2.379 124 L HA 0.780 5.086 4.340 -0.057 0.000 0.269 124 L C -0.051 176.800 176.870 -0.032 0.000 1.084 124 L CA -0.860 54.003 54.840 0.039 0.000 0.802 124 L CB 1.390 43.552 42.059 0.172 0.000 1.175 124 L HN 0.328 nan 8.230 nan 0.000 0.448 125 V N 1.128 120.895 119.914 -0.245 0.000 2.876 125 V HA 0.978 5.064 4.120 -0.057 0.000 0.312 125 V C -0.163 175.315 176.094 -1.026 0.000 1.085 125 V CA 0.231 62.203 62.300 -0.547 0.000 0.945 125 V CB 1.771 33.402 31.823 -0.320 0.000 1.017 125 V HN 0.877 nan 8.190 nan 0.000 0.428 126 G N 3.898 111.659 108.800 -1.732 0.000 2.570 126 G HA2 0.641 4.567 3.960 -0.057 0.000 0.310 126 G HA3 0.641 4.567 3.960 -0.057 0.000 0.310 126 G C -1.558 172.632 174.900 -1.185 0.000 1.266 126 G CA -0.061 44.171 45.100 -1.447 0.000 0.825 126 G HN 1.474 nan 8.290 nan 0.000 0.483 127 H N -1.452 117.317 119.070 -0.501 0.000 2.961 127 H HA 0.848 5.369 4.556 -0.058 0.000 0.371 127 H C -1.868 173.624 175.328 0.272 0.000 1.190 127 H CA -0.929 55.050 56.048 -0.113 0.000 1.138 127 H CB 2.800 32.511 29.762 -0.086 0.000 1.816 127 H HN 0.381 nan 8.280 nan 0.000 0.551 128 D N 0.504 121.151 120.400 0.411 0.000 2.732 128 D HA 0.400 5.006 4.640 -0.057 0.000 0.229 128 D C -0.905 175.482 176.300 0.145 0.000 1.152 128 D CA -0.423 53.727 54.000 0.250 0.000 0.854 128 D CB 2.909 43.878 40.800 0.282 0.000 1.590 128 D HN 0.653 nan 8.370 nan 0.000 0.468 129 T N 1.791 116.333 114.554 -0.019 0.000 2.824 129 T HA 0.503 4.819 4.350 -0.057 0.000 0.282 129 T C -0.578 174.078 174.700 -0.073 0.000 0.993 129 T CA -0.404 61.729 62.100 0.055 0.000 0.967 129 T CB 0.456 69.387 68.868 0.104 0.000 0.960 129 T HN 0.078 nan 8.240 nan 0.000 0.441 130 F N 2.412 122.443 119.950 0.134 0.000 2.443 130 F HA 0.579 5.071 4.527 -0.057 0.000 0.335 130 F C 1.195 177.263 175.800 0.447 0.000 1.104 130 F CA -0.746 57.391 58.000 0.229 0.000 1.013 130 F CB 1.767 40.800 39.000 0.056 0.000 1.136 130 F HN 0.496 nan 8.300 nan 0.000 0.470 131 T N -1.299 113.648 114.554 0.655 0.000 2.930 131 T HA 0.401 4.716 4.350 -0.057 0.000 0.290 131 T C 0.469 175.415 174.700 0.411 0.000 1.052 131 T CA -1.057 61.370 62.100 0.544 0.000 1.017 131 T CB 2.121 71.172 68.868 0.306 0.000 1.137 131 T HN 0.544 nan 8.240 nan 0.000 0.511 132 K N -0.121 120.323 120.400 0.072 0.000 2.418 132 K HA 0.232 4.518 4.320 -0.057 0.000 0.195 132 K C 1.002 177.674 176.600 0.120 0.000 1.035 132 K CA 0.319 56.497 56.287 -0.183 0.000 1.003 132 K CB 0.196 32.512 32.500 -0.307 0.000 0.793 132 K HN 0.550 nan 8.250 nan 0.000 0.494 133 V N 0.000 120.016 119.914 0.170 0.000 2.409 133 V HA 0.000 4.086 4.120 -0.057 0.000 0.244 133 V CA 0.000 62.347 62.300 0.078 0.000 1.235 133 V CB 0.000 31.838 31.823 0.026 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556