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 1swb_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 3.954 3.960 -0.010 0.000 0.244 16 G C 0.000 174.779 174.900 -0.202 0.000 0.946 16 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 17 I N 0.860 121.152 120.570 -0.463 0.000 2.353 17 I HA 0.013 4.177 4.170 -0.010 0.000 0.248 17 I C 1.496 177.576 176.117 -0.062 0.000 1.119 17 I CA 0.976 62.070 61.300 -0.344 0.000 1.417 17 I CB -0.295 37.326 38.000 -0.632 0.000 1.078 17 I HN 0.290 nan 8.210 nan 0.000 0.421 18 T N 1.974 116.418 114.554 -0.183 0.000 2.871 18 T HA 0.394 4.738 4.350 -0.010 0.000 0.296 18 T C 0.349 174.959 174.700 -0.150 0.000 0.998 18 T CA 0.808 62.806 62.100 -0.170 0.000 1.162 18 T CB 0.265 69.035 68.868 -0.163 0.000 0.947 18 T HN 0.668 nan 8.240 nan 0.000 0.536 19 G N 2.639 111.317 108.800 -0.205 0.000 2.368 19 G HA2 0.334 4.288 3.960 -0.010 0.000 0.269 19 G HA3 0.334 4.288 3.960 -0.010 0.000 0.269 19 G C -1.084 173.590 174.900 -0.376 0.000 1.291 19 G CA -0.869 44.048 45.100 -0.305 0.000 0.903 19 G HN 0.611 nan 8.290 nan 0.000 0.483 20 T N 0.812 115.078 114.554 -0.480 0.000 2.779 20 T HA 0.608 4.952 4.350 -0.010 0.000 0.280 20 T C -1.228 173.083 174.700 -0.649 0.000 0.987 20 T CA 0.125 61.934 62.100 -0.484 0.000 0.966 20 T CB 0.848 69.496 68.868 -0.367 0.000 0.933 20 T HN 0.429 nan 8.240 nan 0.000 0.442 21 W N 2.038 123.035 121.300 -0.506 0.000 2.781 21 W HA 0.676 5.331 4.660 -0.009 0.000 0.345 21 W C -1.077 175.239 176.519 -0.339 0.000 1.085 21 W CA -0.870 56.333 57.345 -0.236 0.000 1.198 21 W CB 1.223 30.697 29.460 0.024 0.000 1.423 21 W HN 0.553 nan 8.180 nan 0.000 0.532 22 Y N 1.988 122.587 120.300 0.499 0.000 2.477 22 Y HA 0.317 4.860 4.550 -0.011 0.000 0.347 22 Y C 0.400 176.465 175.900 0.275 0.000 0.981 22 Y CA -1.312 56.976 58.100 0.314 0.000 1.033 22 Y CB 1.364 39.914 38.460 0.151 0.000 1.245 22 Y HN 0.422 nan 8.280 nan 0.000 0.455 23 N N 0.704 119.533 118.700 0.216 0.000 2.604 23 N HA 0.082 4.816 4.740 -0.010 0.000 0.297 23 N C 0.750 176.267 175.510 0.012 0.000 1.266 23 N CA -0.726 52.239 53.050 -0.141 0.000 0.961 23 N CB 0.418 38.590 38.487 -0.524 0.000 1.166 23 N HN 0.680 nan 8.380 nan 0.000 0.601 24 Q N -0.445 119.334 119.800 -0.036 0.000 2.439 24 Q HA -0.034 4.299 4.340 -0.010 0.000 0.211 24 Q C 0.655 176.673 176.000 0.029 0.000 0.978 24 Q CA 1.341 57.156 55.803 0.019 0.000 0.897 24 Q CB -0.398 28.353 28.738 0.021 0.000 0.956 24 Q HN 0.724 nan 8.270 nan 0.000 0.483 25 L N -0.232 121.011 121.223 0.035 0.000 2.728 25 L HA 0.323 4.657 4.340 -0.010 0.000 0.238 25 L C 0.804 177.711 176.870 0.062 0.000 1.143 25 L CA 0.265 55.132 54.840 0.045 0.000 0.937 25 L CB 0.213 42.302 42.059 0.050 0.000 1.225 25 L HN 0.415 nan 8.230 nan 0.000 0.507 26 G N 0.096 108.946 108.800 0.085 0.000 2.137 26 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.237 26 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.237 26 G C 0.215 175.200 174.900 0.142 0.000 1.002 26 G CA 0.264 45.429 45.100 0.108 0.000 0.702 26 G HN 0.292 nan 8.290 nan 0.000 0.515 27 S N 0.124 115.907 115.700 0.138 0.000 2.601 27 S HA 0.690 5.154 4.470 -0.010 0.000 0.271 27 S C 0.465 175.090 174.600 0.041 0.000 1.305 27 S CA 0.407 58.653 58.200 0.077 0.000 1.022 27 S CB 1.302 64.579 63.200 0.128 0.000 0.940 27 S HN 0.480 nan 8.310 nan 0.000 0.525 28 T N 3.073 117.544 114.554 -0.139 0.000 2.824 28 T HA 0.506 4.849 4.350 -0.010 0.000 0.282 28 T C -1.246 173.276 174.700 -0.297 0.000 0.993 28 T CA -0.360 61.637 62.100 -0.171 0.000 0.967 28 T CB 0.754 69.563 68.868 -0.099 0.000 0.960 28 T HN 0.424 nan 8.240 nan 0.000 0.441 29 F N 4.554 124.282 119.950 -0.369 0.000 2.513 29 F HA 0.615 5.136 4.527 -0.010 0.000 0.358 29 F C -1.449 174.208 175.800 -0.238 0.000 1.118 29 F CA -1.979 55.825 58.000 -0.327 0.000 1.037 29 F CB 0.236 39.031 39.000 -0.341 0.000 1.276 29 F HN 0.441 nan 8.300 nan 0.000 0.446 30 I N 7.063 127.458 120.570 -0.292 0.000 2.321 30 I HA 0.536 4.700 4.170 -0.010 0.000 0.291 30 I C -0.747 175.078 176.117 -0.487 0.000 0.998 30 I CA -1.047 60.023 61.300 -0.383 0.000 1.227 30 I CB 1.512 39.380 38.000 -0.222 0.000 1.368 30 I HN 0.392 nan 8.210 nan 0.000 0.466 31 V N 5.263 124.807 119.914 -0.616 0.000 2.925 31 V HA 0.569 4.683 4.120 -0.010 0.000 0.311 31 V C -0.500 175.375 176.094 -0.364 0.000 1.104 31 V CA -0.028 61.919 62.300 -0.589 0.000 0.954 31 V CB 2.731 33.913 31.823 -1.069 0.000 1.022 31 V HN 0.787 nan 8.190 nan 0.000 0.427 32 T N 5.312 119.712 114.554 -0.256 0.000 2.807 32 T HA 0.728 5.071 4.350 -0.010 0.000 0.279 32 T C -0.305 174.292 174.700 -0.171 0.000 0.993 32 T CA 0.018 62.005 62.100 -0.190 0.000 0.970 32 T CB 1.453 70.248 68.868 -0.123 0.000 0.950 32 T HN 1.096 nan 8.240 nan 0.000 0.441 33 A N 2.679 125.384 122.820 -0.193 0.000 2.252 33 A HA 0.739 5.053 4.320 -0.010 0.000 0.309 33 A C 0.762 178.356 177.584 0.016 0.000 1.285 33 A CA -0.612 51.313 52.037 -0.187 0.000 0.900 33 A CB 0.219 18.903 19.000 -0.527 0.000 1.157 33 A HN 0.937 nan 8.150 nan 0.000 0.536 34 G N 0.367 109.256 108.800 0.149 0.000 2.537 34 G HA2 0.475 4.429 3.960 -0.010 0.000 0.273 34 G HA3 0.475 4.429 3.960 -0.010 0.000 0.273 34 G C 0.995 175.989 174.900 0.158 0.000 1.189 34 G CA 0.102 45.274 45.100 0.120 0.000 0.881 34 G HN 1.276 nan 8.290 nan 0.000 0.535 35 A N 0.074 122.939 122.820 0.076 0.000 2.119 35 A HA 0.016 4.330 4.320 -0.010 0.000 0.217 35 A C 1.745 179.334 177.584 0.009 0.000 1.153 35 A CA 1.763 53.833 52.037 0.056 0.000 0.692 35 A CB -0.120 18.897 19.000 0.028 0.000 0.799 35 A HN 0.638 nan 8.150 nan 0.000 0.458 36 D N -2.093 118.307 120.400 -0.000 0.000 2.339 36 D HA 0.243 4.876 4.640 -0.010 0.000 0.217 36 D C 1.116 177.350 176.300 -0.110 0.000 1.050 36 D CA 0.838 54.813 54.000 -0.042 0.000 0.856 36 D CB -0.426 40.364 40.800 -0.016 0.000 0.922 36 D HN 0.699 nan 8.370 nan 0.000 0.518 37 G N -0.178 108.504 108.800 -0.196 0.000 2.157 37 G HA2 -0.112 3.842 3.960 -0.010 0.000 0.239 37 G HA3 -0.112 3.842 3.960 -0.010 0.000 0.239 37 G C 0.404 175.267 174.900 -0.062 0.000 0.982 37 G CA 0.030 44.843 45.100 -0.478 0.000 0.650 37 G HN 0.781 nan 8.290 nan 0.000 0.527 38 A N -0.222 122.663 122.820 0.108 0.000 2.354 38 A HA 0.795 5.109 4.320 -0.010 0.000 0.269 38 A C -0.297 177.412 177.584 0.209 0.000 1.109 38 A CA -0.112 52.011 52.037 0.142 0.000 0.800 38 A CB 1.035 20.080 19.000 0.075 0.000 1.045 38 A HN 0.956 nan 8.150 nan 0.000 0.489 39 L N 2.346 123.659 121.223 0.149 0.000 2.325 39 L HA 0.650 4.983 4.340 -0.010 0.000 0.281 39 L C 0.308 177.189 176.870 0.019 0.000 1.004 39 L CA 0.440 55.317 54.840 0.061 0.000 0.823 39 L CB 1.866 43.978 42.059 0.089 0.000 1.236 39 L HN 0.918 nan 8.230 nan 0.000 0.415 40 T N 0.454 114.985 114.554 -0.038 0.000 2.909 40 T HA 0.996 5.339 4.350 -0.010 0.000 0.299 40 T C -0.258 174.392 174.700 -0.083 0.000 1.073 40 T CA -0.237 61.843 62.100 -0.033 0.000 0.999 40 T CB 2.180 71.037 68.868 -0.017 0.000 1.098 40 T HN 0.880 nan 8.240 nan 0.000 0.477 41 G N 0.275 109.042 108.800 -0.055 0.000 2.364 41 G HA2 0.552 4.505 3.960 -0.010 0.000 0.286 41 G HA3 0.552 4.505 3.960 -0.010 0.000 0.286 41 G C -1.445 173.451 174.900 -0.008 0.000 1.241 41 G CA -0.553 44.502 45.100 -0.074 0.000 0.887 41 G HN 0.878 nan 8.290 nan 0.000 0.484 42 T N -0.159 114.400 114.554 0.008 0.000 2.893 42 T HA 0.602 4.946 4.350 -0.010 0.000 0.293 42 T C -1.917 172.884 174.700 0.168 0.000 1.027 42 T CA -0.174 61.972 62.100 0.078 0.000 0.988 42 T CB 1.649 70.534 68.868 0.029 0.000 1.043 42 T HN 0.513 nan 8.240 nan 0.000 0.461 43 Y N 1.906 122.276 120.300 0.117 0.000 2.393 43 Y HA 0.574 5.118 4.550 -0.011 0.000 0.341 43 Y C -0.125 175.940 175.900 0.276 0.000 0.988 43 Y CA -0.800 57.408 58.100 0.180 0.000 1.078 43 Y CB 1.401 39.947 38.460 0.144 0.000 1.203 43 Y HN 0.602 nan 8.280 nan 0.000 0.453 44 E N 3.749 123.957 120.200 0.015 0.000 2.220 44 E HA 0.354 4.697 4.350 -0.010 0.000 0.256 44 E C -1.317 175.368 176.600 0.141 0.000 0.881 44 E CA -0.443 56.064 56.400 0.179 0.000 0.766 44 E CB 1.281 31.034 29.700 0.087 0.000 1.187 44 E HN 0.580 nan 8.360 nan 0.000 0.419 45 S N 2.376 118.319 115.700 0.406 0.000 2.652 45 S HA 0.557 5.021 4.470 -0.010 0.000 0.270 45 S C 0.582 175.291 174.600 0.182 0.000 1.243 45 S CA 0.261 58.676 58.200 0.359 0.000 0.999 45 S CB 1.359 64.775 63.200 0.361 0.000 0.973 45 S HN 0.663 nan 8.310 nan 0.000 0.544 46 A N 1.997 124.896 122.820 0.132 0.000 2.167 46 A HA 0.446 4.760 4.320 -0.010 0.000 0.208 46 A C 0.512 178.114 177.584 0.031 0.000 1.198 46 A CA 0.559 52.641 52.037 0.074 0.000 0.863 46 A CB -0.142 18.900 19.000 0.071 0.000 0.904 46 A HN 1.039 nan 8.150 nan 0.000 0.484 47 V N -4.559 115.354 119.914 -0.002 0.000 3.074 47 V HA 0.897 5.011 4.120 -0.010 0.000 0.314 47 V C 0.346 176.350 176.094 -0.150 0.000 1.117 47 V CA -0.315 61.947 62.300 -0.062 0.000 1.014 47 V CB 0.690 32.472 31.823 -0.068 0.000 1.057 47 V HN 1.934 nan 8.190 nan 0.000 0.438 48 G N 2.022 110.726 108.800 -0.159 0.000 2.725 48 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.220 48 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.220 48 G C -0.332 174.464 174.900 -0.174 0.000 1.357 48 G CA 0.163 45.130 45.100 -0.222 0.000 0.866 48 G HN 1.988 nan 8.290 nan 0.000 0.548 49 N N 0.793 119.375 118.700 -0.197 0.000 2.434 49 N HA 0.547 5.281 4.740 -0.010 0.000 0.273 49 N C 0.061 175.531 175.510 -0.068 0.000 1.210 49 N CA 1.054 54.041 53.050 -0.106 0.000 0.992 49 N CB -0.123 38.310 38.487 -0.089 0.000 1.355 49 N HN 1.530 nan 8.380 nan 0.000 0.495 50 A N 3.139 125.973 122.820 0.025 0.000 2.566 50 A HA 0.577 4.891 4.320 -0.010 0.000 0.297 50 A C -1.373 176.335 177.584 0.206 0.000 1.059 50 A CA -0.794 51.357 52.037 0.189 0.000 0.691 50 A CB 1.320 20.371 19.000 0.084 0.000 1.282 50 A HN 0.674 nan 8.150 nan 0.000 0.401 51 E N 1.493 121.871 120.200 0.297 0.000 2.406 51 E HA 0.603 4.946 4.350 -0.010 0.000 0.297 51 E C -0.235 176.390 176.600 0.042 0.000 0.917 51 E CA 0.392 56.852 56.400 0.100 0.000 0.795 51 E CB 1.256 30.937 29.700 -0.032 0.000 1.285 51 E HN 1.822 nan 8.360 nan 0.000 0.400 52 S N 1.595 117.302 115.700 0.011 0.000 3.683 52 S HA -0.171 4.293 4.470 -0.010 0.000 0.636 52 S C -0.526 174.097 174.600 0.038 0.000 2.235 52 S CA 0.442 58.630 58.200 -0.019 0.000 2.445 52 S CB -0.351 62.793 63.200 -0.093 0.000 0.330 52 S HN 0.752 nan 8.310 nan 0.000 1.763 53 R N -0.190 120.300 120.500 -0.017 0.000 2.500 53 R HA 0.636 4.970 4.340 -0.010 0.000 0.277 53 R C -1.033 175.151 176.300 -0.192 0.000 1.026 53 R CA -0.211 55.909 56.100 0.034 0.000 1.058 53 R CB 0.470 30.794 30.300 0.040 0.000 1.078 53 R HN 0.451 nan 8.270 nan 0.000 0.509 54 Y N -0.283 120.109 120.300 0.152 0.000 2.524 54 Y HA 0.341 4.886 4.550 -0.009 0.000 0.344 54 Y C 0.023 175.938 175.900 0.025 0.000 1.012 54 Y CA -1.114 57.024 58.100 0.064 0.000 1.068 54 Y CB 1.441 39.874 38.460 -0.046 0.000 1.249 54 Y HN 0.174 nan 8.280 nan 0.000 0.468 55 V N 4.209 124.198 119.914 0.124 0.000 2.686 55 V HA 0.255 4.369 4.120 -0.010 0.000 0.295 55 V C -0.194 175.935 176.094 0.058 0.000 1.055 55 V CA -0.376 61.966 62.300 0.070 0.000 1.050 55 V CB 0.595 32.441 31.823 0.039 0.000 0.984 55 V HN 0.581 nan 8.190 nan 0.000 0.482 56 L N 2.630 123.890 121.223 0.061 0.000 2.323 56 L HA 1.027 5.361 4.340 -0.010 0.000 0.265 56 L C -0.401 176.510 176.870 0.067 0.000 1.012 56 L CA -0.183 54.701 54.840 0.074 0.000 0.820 56 L CB 2.336 44.441 42.059 0.076 0.000 1.334 56 L HN 0.554 nan 8.230 nan 0.000 0.427 57 T N 0.203 114.824 114.554 0.112 0.000 2.932 57 T HA 0.860 5.204 4.350 -0.010 0.000 0.318 57 T C -0.585 174.225 174.700 0.183 0.000 1.265 57 T CA 0.128 62.294 62.100 0.110 0.000 1.036 57 T CB 1.421 70.332 68.868 0.072 0.000 1.209 57 T HN 1.342 nan 8.240 nan 0.000 0.484 58 G N 2.568 111.473 108.800 0.175 0.000 2.634 58 G HA2 0.716 4.670 3.960 -0.010 0.000 0.309 58 G HA3 0.716 4.670 3.960 -0.010 0.000 0.309 58 G C -1.976 173.035 174.900 0.185 0.000 1.299 58 G CA -0.747 44.488 45.100 0.225 0.000 0.798 58 G HN 0.692 nan 8.290 nan 0.000 0.490 59 R N -1.040 119.585 120.500 0.209 0.000 2.771 59 R HA 0.617 4.951 4.340 -0.010 0.000 0.274 59 R C -1.533 174.931 176.300 0.275 0.000 0.987 59 R CA -0.634 55.578 56.100 0.187 0.000 0.908 59 R CB 1.857 32.216 30.300 0.099 0.000 1.213 59 R HN 0.845 nan 8.270 nan 0.000 0.468 60 Y N -2.199 118.133 120.300 0.053 0.000 2.644 60 Y HA 0.449 4.993 4.550 -0.011 0.000 0.338 60 Y C -0.836 175.087 175.900 0.038 0.000 1.119 60 Y CA -1.652 56.479 58.100 0.051 0.000 1.060 60 Y CB 0.876 39.356 38.460 0.033 0.000 1.294 60 Y HN 0.405 nan 8.280 nan 0.000 0.472 61 D N 1.154 121.559 120.400 0.009 0.000 2.352 61 D HA 0.148 4.782 4.640 -0.010 0.000 0.245 61 D C 0.585 176.790 176.300 -0.158 0.000 1.224 61 D CA 0.350 54.300 54.000 -0.083 0.000 0.879 61 D CB 0.795 41.624 40.800 0.048 0.000 1.057 61 D HN 0.688 nan 8.370 nan 0.000 0.491 62 S N 2.287 117.758 115.700 -0.383 0.000 2.631 62 S HA 0.296 4.760 4.470 -0.010 0.000 0.217 62 S C 0.670 175.243 174.600 -0.045 0.000 0.958 62 S CA -0.171 57.877 58.200 -0.254 0.000 0.920 62 S CB 0.201 63.183 63.200 -0.363 0.000 0.776 62 S HN 0.453 nan 8.310 nan 0.000 0.517 63 A N 2.209 125.017 122.820 -0.020 0.000 3.307 63 A HA 0.573 4.887 4.320 -0.010 0.000 0.289 63 A C -2.733 174.871 177.584 0.033 0.000 1.138 63 A CA -1.103 50.944 52.037 0.015 0.000 0.860 63 A CB 0.388 19.387 19.000 -0.002 0.000 1.318 63 A HN 0.384 nan 8.150 nan 0.000 0.551 64 P HA 0.458 nan 4.420 nan 0.000 0.274 64 P C 0.450 177.785 177.300 0.059 0.000 1.256 64 P CA -0.063 63.081 63.100 0.073 0.000 0.795 64 P CB 0.732 32.499 31.700 0.111 0.000 1.038 65 A N 0.538 123.391 122.820 0.055 0.000 2.466 65 A HA 0.147 4.461 4.320 -0.010 0.000 0.238 65 A C 1.415 179.029 177.584 0.049 0.000 1.074 65 A CA 0.434 52.498 52.037 0.045 0.000 0.774 65 A CB -0.671 18.354 19.000 0.041 0.000 1.015 65 A HN 0.582 nan 8.150 nan 0.000 0.498 66 T N -0.265 114.313 114.554 0.040 0.000 3.044 66 T HA 0.004 4.347 4.350 -0.010 0.000 0.250 66 T C 0.959 175.681 174.700 0.036 0.000 1.081 66 T CA 0.903 63.027 62.100 0.040 0.000 1.040 66 T CB -0.403 68.485 68.868 0.033 0.000 0.962 66 T HN 0.863 nan 8.240 nan 0.000 0.506 67 D N 0.603 121.023 120.400 0.033 0.000 2.379 67 D HA 0.152 4.785 4.640 -0.010 0.000 0.243 67 D C 1.424 177.742 176.300 0.029 0.000 1.088 67 D CA 0.696 54.713 54.000 0.028 0.000 0.925 67 D CB -0.934 39.881 40.800 0.025 0.000 0.888 67 D HN 0.396 nan 8.370 nan 0.000 0.529 68 G N -0.843 107.978 108.800 0.034 0.000 2.143 68 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.249 68 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.249 68 G C 0.365 175.285 174.900 0.033 0.000 0.981 68 G CA 0.236 45.355 45.100 0.032 0.000 0.665 68 G HN 0.451 nan 8.290 nan 0.000 0.528 69 S N -0.080 115.644 115.700 0.040 0.000 2.600 69 S HA 0.602 5.066 4.470 -0.010 0.000 0.265 69 S C 1.197 175.830 174.600 0.055 0.000 1.325 69 S CA 0.093 58.319 58.200 0.043 0.000 1.002 69 S CB 1.241 64.469 63.200 0.047 0.000 0.921 69 S HN 1.245 nan 8.310 nan 0.000 0.554 70 G N 0.269 109.104 108.800 0.058 0.000 2.616 70 G HA2 0.425 4.379 3.960 -0.010 0.000 0.268 70 G HA3 0.425 4.379 3.960 -0.010 0.000 0.268 70 G C -0.723 174.252 174.900 0.125 0.000 1.213 70 G CA -0.492 44.655 45.100 0.078 0.000 0.926 70 G HN 0.563 nan 8.290 nan 0.000 0.523 71 T N 0.971 115.640 114.554 0.191 0.000 2.738 71 T HA 0.537 4.881 4.350 -0.010 0.000 0.298 71 T C 0.652 175.477 174.700 0.209 0.000 0.962 71 T CA -0.019 62.217 62.100 0.227 0.000 0.972 71 T CB 0.988 70.050 68.868 0.323 0.000 0.928 71 T HN 0.811 nan 8.240 nan 0.000 0.474 72 A N 4.455 127.373 122.820 0.165 0.000 2.445 72 A HA 0.726 5.040 4.320 -0.010 0.000 0.242 72 A C 0.129 177.826 177.584 0.188 0.000 1.075 72 A CA -0.392 51.734 52.037 0.148 0.000 0.777 72 A CB -0.070 18.993 19.000 0.106 0.000 1.013 72 A HN 1.001 nan 8.150 nan 0.000 0.493 73 L N -0.839 120.494 121.223 0.184 0.000 2.940 73 L HA 0.946 5.280 4.340 -0.010 0.000 0.270 73 L C -0.456 176.542 176.870 0.213 0.000 1.030 73 L CA -0.433 54.546 54.840 0.232 0.000 0.928 73 L CB 1.579 43.797 42.059 0.265 0.000 1.506 73 L HN 1.311 nan 8.230 nan 0.000 0.405 74 G N -0.035 108.927 108.800 0.270 0.000 2.632 74 G HA2 0.632 4.586 3.960 -0.010 0.000 0.292 74 G HA3 0.632 4.586 3.960 -0.010 0.000 0.292 74 G C -2.457 172.655 174.900 0.353 0.000 1.465 74 G CA -0.122 45.096 45.100 0.197 0.000 0.824 74 G HN 1.384 nan 8.290 nan 0.000 0.509 75 W N -0.499 120.851 121.300 0.084 0.000 3.005 75 W HA 0.807 5.462 4.660 -0.008 0.000 0.343 75 W C -1.080 175.523 176.519 0.141 0.000 1.243 75 W CA -1.221 56.162 57.345 0.063 0.000 1.186 75 W CB 1.019 30.460 29.460 -0.031 0.000 1.453 75 W HN 0.615 nan 8.180 nan 0.000 0.575 76 T N 1.661 116.395 114.554 0.300 0.000 2.893 76 T HA 0.651 4.995 4.350 -0.010 0.000 0.291 76 T C -1.493 173.300 174.700 0.155 0.000 1.028 76 T CA -0.660 61.531 62.100 0.151 0.000 0.995 76 T CB 1.921 70.823 68.868 0.056 0.000 1.051 76 T HN 0.458 nan 8.240 nan 0.000 0.470 77 V N 1.912 121.818 119.914 -0.014 0.000 2.577 77 V HA 0.740 4.853 4.120 -0.010 0.000 0.303 77 V C -0.200 175.562 176.094 -0.553 0.000 1.042 77 V CA -0.995 61.108 62.300 -0.330 0.000 0.872 77 V CB 1.678 33.095 31.823 -0.676 0.000 0.998 77 V HN 1.113 nan 8.190 nan 0.000 0.423 78 A N 4.075 126.651 122.820 -0.406 0.000 2.260 78 A HA 0.570 4.884 4.320 -0.010 0.000 0.308 78 A C -0.627 176.731 177.584 -0.378 0.000 1.254 78 A CA -0.410 51.440 52.037 -0.312 0.000 0.874 78 A CB 0.158 19.108 19.000 -0.084 0.000 1.153 78 A HN 0.918 nan 8.150 nan 0.000 0.527 79 W N 2.783 124.015 121.300 -0.113 0.000 1.395 79 W HA 0.340 4.993 4.660 -0.012 0.000 0.451 79 W C 0.756 177.304 176.519 0.048 0.000 0.619 79 W CA 0.039 57.222 57.345 -0.270 0.000 2.212 79 W CB 0.085 29.321 29.460 -0.373 0.000 1.537 79 W HN 0.605 nan 8.180 nan 0.000 0.275 80 K N 3.074 123.682 120.400 0.346 0.000 2.471 80 K HA 0.258 4.572 4.320 -0.010 0.000 0.252 80 K C -0.412 176.391 176.600 0.339 0.000 0.938 80 K CA -0.508 55.972 56.287 0.321 0.000 0.796 80 K CB 0.831 33.428 32.500 0.162 0.000 1.161 80 K HN 0.213 nan 8.250 nan 0.000 0.425 81 N N 1.552 120.392 118.700 0.232 0.000 3.387 81 N HA 0.146 4.880 4.740 -0.010 0.000 0.322 81 N C -0.168 175.315 175.510 -0.045 0.000 1.588 81 N CA -0.745 52.303 53.050 -0.003 0.000 0.778 81 N CB 0.180 38.495 38.487 -0.287 0.000 1.883 81 N HN 0.520 nan 8.380 nan 0.000 0.628 82 N N -1.426 117.158 118.700 -0.194 0.000 2.512 82 N HA -0.018 4.716 4.740 -0.010 0.000 0.183 82 N C 0.154 175.476 175.510 -0.313 0.000 1.073 82 N CA 0.717 53.595 53.050 -0.286 0.000 0.911 82 N CB 0.075 38.308 38.487 -0.424 0.000 0.964 82 N HN 0.394 nan 8.380 nan 0.000 0.447 83 Y N 0.651 120.942 120.300 -0.015 0.000 2.301 83 Y HA 0.172 4.716 4.550 -0.010 0.000 0.295 83 Y C 1.044 176.963 175.900 0.033 0.000 1.126 83 Y CA 0.394 58.496 58.100 0.004 0.000 1.154 83 Y CB 0.393 38.849 38.460 -0.006 0.000 1.075 83 Y HN -0.077 nan 8.280 nan 0.000 0.534 84 R N -0.518 120.115 120.500 0.222 0.000 2.795 84 R HA 0.479 4.813 4.340 -0.010 0.000 0.268 84 R C -1.711 174.684 176.300 0.158 0.000 1.041 84 R CA -1.049 55.151 56.100 0.167 0.000 0.927 84 R CB 1.202 31.613 30.300 0.186 0.000 1.235 84 R HN -0.123 nan 8.270 nan 0.000 0.463 85 N N -0.474 118.256 118.700 0.051 0.000 2.500 85 N HA 0.339 5.073 4.740 -0.010 0.000 0.291 85 N C -1.123 174.251 175.510 -0.226 0.000 1.092 85 N CA -0.331 52.691 53.050 -0.046 0.000 0.890 85 N CB 2.240 40.649 38.487 -0.130 0.000 1.466 85 N HN 0.758 nan 8.380 nan 0.000 0.507 86 A N 2.427 125.192 122.820 -0.092 0.000 2.379 86 A HA 0.194 4.508 4.320 -0.010 0.000 0.236 86 A C -0.096 177.453 177.584 -0.059 0.000 1.272 86 A CA -0.097 51.870 52.037 -0.117 0.000 0.886 86 A CB -0.546 18.415 19.000 -0.065 0.000 0.962 86 A HN 0.779 nan 8.150 nan 0.000 0.504 87 H N 0.606 119.723 119.070 0.079 0.000 2.604 87 H HA -0.159 4.391 4.556 -0.011 0.000 0.321 87 H C 0.056 175.416 175.328 0.052 0.000 1.132 87 H CA 0.960 57.042 56.048 0.057 0.000 1.129 87 H CB -2.100 27.681 29.762 0.031 0.000 1.526 87 H HN 0.822 nan 8.280 nan 0.000 0.415 88 S N -1.888 113.920 115.700 0.180 0.000 2.567 88 S HA 0.896 5.360 4.470 -0.010 0.000 0.270 88 S C -0.703 174.042 174.600 0.241 0.000 1.152 88 S CA -0.510 57.786 58.200 0.159 0.000 0.835 88 S CB 2.918 66.175 63.200 0.096 0.000 1.115 88 S HN 0.898 nan 8.310 nan 0.000 0.459 89 A N 0.764 123.678 122.820 0.156 0.000 2.515 89 A HA 0.895 5.209 4.320 -0.010 0.000 0.298 89 A C -0.625 176.979 177.584 0.033 0.000 1.059 89 A CA -0.767 51.310 52.037 0.066 0.000 0.698 89 A CB 1.832 20.820 19.000 -0.020 0.000 1.289 89 A HN 0.852 nan 8.150 nan 0.000 0.404 90 T N 1.759 116.278 114.554 -0.059 0.000 2.841 90 T HA 0.696 5.040 4.350 -0.010 0.000 0.283 90 T C -0.262 174.199 174.700 -0.399 0.000 1.000 90 T CA -0.096 61.820 62.100 -0.306 0.000 0.977 90 T CB 1.421 69.931 68.868 -0.596 0.000 0.979 90 T HN 1.031 nan 8.240 nan 0.000 0.446 91 T N 0.536 114.846 114.554 -0.407 0.000 2.792 91 T HA 0.593 4.937 4.350 -0.010 0.000 0.280 91 T C -0.832 173.611 174.700 -0.429 0.000 0.990 91 T CA -0.855 61.063 62.100 -0.303 0.000 0.960 91 T CB 0.911 69.692 68.868 -0.145 0.000 0.939 91 T HN 0.537 nan 8.240 nan 0.000 0.439 92 W N 1.863 122.795 121.300 -0.613 0.000 2.433 92 W HA 0.586 5.239 4.660 -0.011 0.000 0.315 92 W C 0.139 176.334 176.519 -0.540 0.000 1.087 92 W CA -0.936 56.006 57.345 -0.672 0.000 1.205 92 W CB 2.085 30.724 29.460 -1.368 0.000 1.288 92 W HN 0.661 nan 8.180 nan 0.000 0.504 93 S N 1.647 117.304 115.700 -0.070 0.000 2.561 93 S HA 0.847 5.311 4.470 -0.010 0.000 0.303 93 S C -0.099 174.523 174.600 0.037 0.000 1.110 93 S CA -0.082 58.105 58.200 -0.022 0.000 1.034 93 S CB 1.290 64.481 63.200 -0.015 0.000 1.010 93 S HN 0.751 nan 8.310 nan 0.000 0.482 94 G N 2.851 111.696 108.800 0.074 0.000 2.510 94 G HA2 0.573 4.527 3.960 -0.010 0.000 0.277 94 G HA3 0.573 4.527 3.960 -0.010 0.000 0.277 94 G C -2.169 172.810 174.900 0.131 0.000 1.223 94 G CA -0.721 44.446 45.100 0.111 0.000 0.887 94 G HN 0.792 nan 8.290 nan 0.000 0.485 95 Q N -1.292 118.595 119.800 0.145 0.000 2.418 95 Q HA 0.590 4.924 4.340 -0.010 0.000 0.282 95 Q C -1.940 174.167 176.000 0.179 0.000 1.044 95 Q CA -1.045 54.852 55.803 0.157 0.000 0.813 95 Q CB 2.770 31.580 28.738 0.120 0.000 1.428 95 Q HN 0.722 nan 8.270 nan 0.000 0.402 96 Y N 1.042 121.378 120.300 0.061 0.000 2.330 96 Y HA 0.597 5.141 4.550 -0.009 0.000 0.336 96 Y C -1.460 174.488 175.900 0.079 0.000 1.036 96 Y CA -0.692 57.431 58.100 0.039 0.000 1.125 96 Y CB 1.438 39.900 38.460 0.005 0.000 1.194 96 Y HN 0.490 nan 8.280 nan 0.000 0.469 97 V N 6.836 126.430 119.914 -0.532 0.000 2.444 97 V HA 0.602 4.716 4.120 -0.010 0.000 0.294 97 V C 0.519 176.197 176.094 -0.695 0.000 1.022 97 V CA -0.465 61.567 62.300 -0.447 0.000 0.850 97 V CB 0.996 32.728 31.823 -0.152 0.000 0.992 97 V HN 1.066 nan 8.190 nan 0.000 0.426 98 G N 2.174 110.640 108.800 -0.557 0.000 2.557 98 G HA2 0.808 4.762 3.960 -0.010 0.000 0.292 98 G HA3 0.808 4.762 3.960 -0.010 0.000 0.292 98 G C 0.176 175.024 174.900 -0.088 0.000 1.237 98 G CA 0.101 45.031 45.100 -0.283 0.000 0.978 98 G HN 1.511 nan 8.290 nan 0.000 0.498 99 G N -2.098 106.701 108.800 -0.002 0.000 2.315 99 G HA2 0.471 4.425 3.960 -0.010 0.000 0.296 99 G HA3 0.471 4.425 3.960 -0.010 0.000 0.296 99 G C 0.874 175.788 174.900 0.025 0.000 1.289 99 G CA 0.491 45.597 45.100 0.010 0.000 0.996 99 G HN 1.563 nan 8.290 nan 0.000 0.487 100 A N -0.421 122.412 122.820 0.022 0.000 1.865 100 A HA 0.175 4.489 4.320 -0.010 0.000 0.217 100 A C 1.207 178.809 177.584 0.031 0.000 1.191 100 A CA 2.414 54.465 52.037 0.024 0.000 0.623 100 A CB -0.376 18.636 19.000 0.020 0.000 0.826 100 A HN 0.712 nan 8.150 nan 0.000 0.444 101 E N -0.057 120.165 120.200 0.037 0.000 2.070 101 E HA 0.526 4.870 4.350 -0.010 0.000 0.261 101 E C -0.670 175.976 176.600 0.075 0.000 0.926 101 E CA -0.511 55.922 56.400 0.056 0.000 0.760 101 E CB 0.914 30.649 29.700 0.058 0.000 1.133 101 E HN 0.512 nan 8.360 nan 0.000 0.420 102 A N 4.727 127.609 122.820 0.104 0.000 2.401 102 A HA 0.459 4.773 4.320 -0.010 0.000 0.259 102 A C 0.004 177.796 177.584 0.347 0.000 1.103 102 A CA -0.219 51.916 52.037 0.163 0.000 0.789 102 A CB 0.337 19.488 19.000 0.252 0.000 1.035 102 A HN 0.740 nan 8.150 nan 0.000 0.491 103 R N 1.535 122.214 120.500 0.298 0.000 2.739 103 R HA 0.707 5.041 4.340 -0.010 0.000 0.271 103 R C -2.073 174.348 176.300 0.201 0.000 1.010 103 R CA -0.794 55.535 56.100 0.381 0.000 0.897 103 R CB 1.143 31.595 30.300 0.254 0.000 1.236 103 R HN 0.472 nan 8.270 nan 0.000 0.466 104 I N 2.421 123.101 120.570 0.184 0.000 2.389 104 I HA 0.313 4.477 4.170 -0.010 0.000 0.288 104 I C -0.858 175.436 176.117 0.294 0.000 0.999 104 I CA -1.133 60.245 61.300 0.131 0.000 1.129 104 I CB 1.914 39.850 38.000 -0.107 0.000 1.288 104 I HN 0.475 nan 8.210 nan 0.000 0.444 105 N N 4.832 123.670 118.700 0.230 0.000 2.419 105 N HA 0.501 5.235 4.740 -0.010 0.000 0.277 105 N C -0.457 175.200 175.510 0.245 0.000 1.006 105 N CA -0.329 52.863 53.050 0.236 0.000 0.923 105 N CB 1.997 40.575 38.487 0.152 0.000 1.140 105 N HN 0.659 nan 8.380 nan 0.000 0.488 106 T N -1.117 113.626 114.554 0.316 0.000 2.906 106 T HA 0.465 4.809 4.350 -0.010 0.000 0.295 106 T C -0.673 174.176 174.700 0.250 0.000 1.075 106 T CA -0.964 61.314 62.100 0.297 0.000 1.005 106 T CB 2.114 71.255 68.868 0.456 0.000 1.136 106 T HN 0.152 nan 8.240 nan 0.000 0.498 107 Q N 1.360 121.238 119.800 0.130 0.000 2.306 107 Q HA 0.471 4.805 4.340 -0.010 0.000 0.265 107 Q C -0.898 175.090 176.000 -0.019 0.000 1.022 107 Q CA -0.726 55.070 55.803 -0.012 0.000 0.853 107 Q CB 2.529 31.220 28.738 -0.078 0.000 1.327 107 Q HN 0.906 nan 8.270 nan 0.000 0.449 108 W N 1.622 122.820 121.300 -0.169 0.000 3.031 108 W HA 0.714 5.372 4.660 -0.003 0.000 0.337 108 W C -2.045 174.288 176.519 -0.311 0.000 1.187 108 W CA -0.987 56.118 57.345 -0.400 0.000 1.166 108 W CB 0.827 29.790 29.460 -0.827 0.000 1.437 108 W HN 0.402 nan 8.180 nan 0.000 0.551 109 L N 3.519 124.789 121.223 0.079 0.000 2.385 109 L HA 0.472 4.806 4.340 -0.010 0.000 0.273 109 L C -1.010 175.905 176.870 0.074 0.000 0.990 109 L CA -1.063 53.821 54.840 0.073 0.000 0.821 109 L CB 2.032 44.069 42.059 -0.036 0.000 1.279 109 L HN 0.306 nan 8.230 nan 0.000 0.412 110 L N 2.962 124.268 121.223 0.137 0.000 2.316 110 L HA 0.596 4.929 4.340 -0.010 0.000 0.280 110 L C -0.581 176.292 176.870 0.004 0.000 1.006 110 L CA 0.208 55.055 54.840 0.011 0.000 0.836 110 L CB 1.594 43.632 42.059 -0.035 0.000 1.221 110 L HN 0.492 nan 8.230 nan 0.000 0.418 111 T N 2.965 117.513 114.554 -0.010 0.000 2.779 111 T HA 0.586 4.929 4.350 -0.010 0.000 0.280 111 T C -0.093 174.607 174.700 0.000 0.000 0.987 111 T CA -0.475 61.618 62.100 -0.012 0.000 0.966 111 T CB 1.191 70.051 68.868 -0.013 0.000 0.933 111 T HN 0.619 nan 8.240 nan 0.000 0.442 112 S N 1.605 117.297 115.700 -0.013 0.000 2.578 112 S HA 0.651 5.115 4.470 -0.010 0.000 0.283 112 S C 0.874 175.473 174.600 -0.001 0.000 1.195 112 S CA -0.930 57.271 58.200 0.003 0.000 1.050 112 S CB 1.298 64.486 63.200 -0.020 0.000 1.012 112 S HN 0.926 nan 8.310 nan 0.000 0.511 113 G N 1.551 110.364 108.800 0.022 0.000 2.441 113 G HA2 0.465 4.419 3.960 -0.010 0.000 0.243 113 G HA3 0.465 4.419 3.960 -0.010 0.000 0.243 113 G C -0.035 174.849 174.900 -0.027 0.000 1.281 113 G CA -0.133 44.963 45.100 -0.007 0.000 0.854 113 G HN 0.792 nan 8.290 nan 0.000 0.560 114 T N -1.675 112.856 114.554 -0.038 0.000 2.853 114 T HA 0.652 4.996 4.350 -0.010 0.000 0.311 114 T C 0.277 174.958 174.700 -0.032 0.000 1.307 114 T CA -0.108 61.965 62.100 -0.045 0.000 1.019 114 T CB 1.327 70.153 68.868 -0.069 0.000 1.264 114 T HN 0.971 nan 8.240 nan 0.000 0.497 115 T N -0.416 114.123 114.554 -0.025 0.000 2.732 115 T HA 0.352 4.696 4.350 -0.010 0.000 0.287 115 T C 1.150 175.854 174.700 0.006 0.000 0.993 115 T CA -0.330 61.765 62.100 -0.008 0.000 0.966 115 T CB 0.400 69.268 68.868 0.001 0.000 1.047 115 T HN 0.725 nan 8.240 nan 0.000 0.527 116 E N 0.481 120.693 120.200 0.021 0.000 2.107 116 E HA -0.045 4.299 4.350 -0.010 0.000 0.191 116 E C 2.506 179.151 176.600 0.076 0.000 0.982 116 E CA 1.022 57.446 56.400 0.039 0.000 0.809 116 E CB -0.555 29.165 29.700 0.033 0.000 0.756 116 E HN 0.795 nan 8.360 nan 0.000 0.459 117 A N 1.988 124.856 122.820 0.080 0.000 2.024 117 A HA -0.168 4.146 4.320 -0.010 0.000 0.220 117 A C 1.654 179.371 177.584 0.222 0.000 1.164 117 A CA 1.340 53.456 52.037 0.130 0.000 0.643 117 A CB -0.210 18.849 19.000 0.098 0.000 0.806 117 A HN 0.092 nan 8.150 nan 0.000 0.451 118 N N -1.063 117.700 118.700 0.106 0.000 2.203 118 N HA 0.276 5.010 4.740 -0.010 0.000 0.207 118 N C 1.280 176.678 175.510 -0.187 0.000 1.130 118 N CA 0.722 53.749 53.050 -0.039 0.000 0.861 118 N CB 0.225 38.656 38.487 -0.093 0.000 1.005 118 N HN 0.394 nan 8.380 nan 0.000 0.507 119 A N 1.024 123.839 122.820 -0.009 0.000 2.070 119 A HA -0.110 4.204 4.320 -0.010 0.000 0.220 119 A C 1.843 179.405 177.584 -0.038 0.000 1.159 119 A CA 0.684 52.702 52.037 -0.031 0.000 0.656 119 A CB -0.873 18.145 19.000 0.030 0.000 0.800 119 A HN 0.605 nan 8.150 nan 0.000 0.453 120 W N 1.244 122.541 121.300 -0.006 0.000 2.421 120 W HA -0.117 4.535 4.660 -0.012 0.000 0.270 120 W C 0.748 177.262 176.519 -0.008 0.000 1.233 120 W CA 1.198 58.539 57.345 -0.007 0.000 1.226 120 W CB -0.533 28.922 29.460 -0.008 0.000 1.121 120 W HN 0.511 nan 8.180 nan 0.000 0.579 121 K N 1.318 121.206 120.400 -0.853 0.000 2.699 121 K HA 0.281 4.595 4.320 -0.010 0.000 0.210 121 K C 1.014 177.370 176.600 -0.407 0.000 1.076 121 K CA 0.491 56.307 56.287 -0.786 0.000 1.109 121 K CB -0.063 31.584 32.500 -1.421 0.000 0.862 121 K HN -0.034 nan 8.250 nan 0.000 0.470 122 S N -0.672 114.882 115.700 -0.242 0.000 2.548 122 S HA 0.041 4.505 4.470 -0.010 0.000 0.215 122 S C 0.302 174.845 174.600 -0.094 0.000 0.976 122 S CA -0.239 57.870 58.200 -0.153 0.000 0.908 122 S CB 0.033 63.172 63.200 -0.102 0.000 0.781 122 S HN 0.197 nan 8.310 nan 0.000 0.519 123 T N 2.598 117.105 114.554 -0.078 0.000 2.840 123 T HA 0.574 4.918 4.350 -0.010 0.000 0.287 123 T C -0.637 174.046 174.700 -0.027 0.000 0.991 123 T CA -0.589 61.488 62.100 -0.038 0.000 0.964 123 T CB 1.489 70.340 68.868 -0.028 0.000 0.954 123 T HN 0.183 nan 8.240 nan 0.000 0.438 124 L N 2.752 123.985 121.223 0.017 0.000 2.360 124 L HA 0.825 5.159 4.340 -0.010 0.000 0.271 124 L C -0.210 176.659 176.870 -0.001 0.000 1.057 124 L CA -1.026 53.842 54.840 0.047 0.000 0.803 124 L CB 1.586 43.743 42.059 0.163 0.000 1.207 124 L HN 0.326 nan 8.230 nan 0.000 0.445 125 V N 1.120 120.907 119.914 -0.212 0.000 2.789 125 V HA 0.979 5.093 4.120 -0.010 0.000 0.311 125 V C -0.260 175.279 176.094 -0.925 0.000 1.073 125 V CA 0.131 62.129 62.300 -0.504 0.000 0.921 125 V CB 1.862 33.509 31.823 -0.293 0.000 1.009 125 V HN 0.883 nan 8.190 nan 0.000 0.426 126 G N 3.841 111.688 108.800 -1.588 0.000 2.554 126 G HA2 0.673 4.627 3.960 -0.010 0.000 0.306 126 G HA3 0.673 4.627 3.960 -0.010 0.000 0.306 126 G C -1.660 172.521 174.900 -1.198 0.000 1.320 126 G CA -0.194 43.994 45.100 -1.520 0.000 0.800 126 G HN 1.516 nan 8.290 nan 0.000 0.481 127 H N -1.581 117.149 119.070 -0.567 0.000 2.930 127 H HA 0.826 5.380 4.556 -0.004 0.000 0.371 127 H C -1.888 173.584 175.328 0.241 0.000 1.169 127 H CA -0.945 55.015 56.048 -0.146 0.000 1.157 127 H CB 2.904 32.614 29.762 -0.086 0.000 1.789 127 H HN 0.340 nan 8.280 nan 0.000 0.547 128 D N 1.108 121.763 120.400 0.425 0.000 2.819 128 D HA 0.378 5.012 4.640 -0.010 0.000 0.232 128 D C -0.855 175.587 176.300 0.236 0.000 1.160 128 D CA -0.462 53.726 54.000 0.313 0.000 0.858 128 D CB 2.703 43.783 40.800 0.467 0.000 1.610 128 D HN 0.661 nan 8.370 nan 0.000 0.481 129 T N 1.922 116.495 114.554 0.033 0.000 2.809 129 T HA 0.503 4.847 4.350 -0.010 0.000 0.284 129 T C -0.585 174.100 174.700 -0.025 0.000 0.992 129 T CA -0.455 61.719 62.100 0.122 0.000 0.957 129 T CB 0.309 69.270 68.868 0.155 0.000 0.942 129 T HN 0.055 nan 8.240 nan 0.000 0.439 130 F N 1.462 121.575 119.950 0.273 0.000 2.450 130 F HA 0.719 5.239 4.527 -0.012 0.000 0.332 130 F C 0.891 177.010 175.800 0.532 0.000 1.093 130 F CA -0.756 57.467 58.000 0.372 0.000 1.003 130 F CB 2.029 41.222 39.000 0.322 0.000 1.151 130 F HN 0.373 nan 8.300 nan 0.000 0.474 131 T N 0.774 115.786 114.554 0.764 0.000 2.883 131 T HA 0.310 4.654 4.350 -0.010 0.000 0.296 131 T C 0.460 175.417 174.700 0.427 0.000 1.117 131 T CA -0.733 61.739 62.100 0.620 0.000 1.006 131 T CB 1.495 70.568 68.868 0.342 0.000 1.191 131 T HN 0.665 nan 8.240 nan 0.000 0.508 132 K N 0.990 121.394 120.400 0.006 0.000 2.487 132 K HA 0.215 4.529 4.320 -0.010 0.000 0.192 132 K C 0.344 176.978 176.600 0.057 0.000 1.027 132 K CA 0.148 56.294 56.287 -0.234 0.000 1.054 132 K CB 0.470 32.649 32.500 -0.536 0.000 0.824 132 K HN 0.232 nan 8.250 nan 0.000 0.510 133 V N 2.327 122.307 119.914 0.110 0.000 2.394 133 V HA 0.129 4.243 4.120 -0.010 0.000 0.282 133 V C -0.449 175.648 176.094 0.004 0.000 1.031 133 V CA -0.867 61.461 62.300 0.046 0.000 0.881 133 V CB 1.300 33.133 31.823 0.017 0.000 0.982 133 V HN 0.048 nan 8.190 nan 0.000 0.451 134 K N 8.316 128.544 120.400 -0.286 0.000 2.322 134 K HA 0.431 4.745 4.320 -0.010 0.000 0.283 134 K C -1.985 174.480 176.600 -0.224 0.000 1.042 134 K CA -1.062 54.900 56.287 -0.542 0.000 0.958 134 K CB 0.946 32.782 32.500 -1.107 0.000 0.984 134 K HN 0.625 nan 8.250 nan 0.000 0.473 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 135 P CB 0.000 31.698 31.700 -0.003 0.000 0.726