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 1swn_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQFLLTSGTT 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 3.961 3.960 0.001 0.000 0.244 16 G C 0.000 174.867 174.900 -0.055 0.000 0.946 16 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 17 I N 1.655 122.028 120.570 -0.328 0.000 2.353 17 I HA -0.015 4.155 4.170 0.001 0.000 0.248 17 I C 1.444 177.557 176.117 -0.007 0.000 1.119 17 I CA 0.957 62.111 61.300 -0.243 0.000 1.417 17 I CB -0.180 37.473 38.000 -0.578 0.000 1.078 17 I HN 0.001 nan 8.210 nan 0.000 0.421 18 T N 1.563 116.038 114.554 -0.131 0.000 2.934 18 T HA 0.392 4.743 4.350 0.001 0.000 0.306 18 T C 0.319 174.972 174.700 -0.078 0.000 1.042 18 T CA 0.789 62.813 62.100 -0.127 0.000 1.145 18 T CB 0.691 69.474 68.868 -0.142 0.000 0.982 18 T HN 0.677 nan 8.240 nan 0.000 0.544 19 G N 2.166 110.887 108.800 -0.133 0.000 2.302 19 G HA2 0.211 4.171 3.960 0.001 0.000 0.276 19 G HA3 0.211 4.171 3.960 0.001 0.000 0.276 19 G C -0.937 173.799 174.900 -0.273 0.000 1.316 19 G CA -0.908 44.061 45.100 -0.219 0.000 0.988 19 G HN 0.700 nan 8.290 nan 0.000 0.479 20 T N 1.105 115.427 114.554 -0.387 0.000 2.756 20 T HA 0.607 4.957 4.350 0.001 0.000 0.290 20 T C -0.997 173.379 174.700 -0.540 0.000 0.985 20 T CA 0.120 61.980 62.100 -0.400 0.000 0.955 20 T CB 0.603 69.275 68.868 -0.327 0.000 0.930 20 T HN 0.471 nan 8.240 nan 0.000 0.451 21 W N 2.080 123.098 121.300 -0.470 0.000 2.736 21 W HA 0.717 5.382 4.660 0.007 0.000 0.355 21 W C -0.942 175.394 176.519 -0.305 0.000 1.102 21 W CA -0.966 56.250 57.345 -0.215 0.000 1.164 21 W CB 0.968 30.464 29.460 0.061 0.000 1.422 21 W HN 0.530 nan 8.180 nan 0.000 0.572 22 Y N 1.271 121.885 120.300 0.522 0.000 2.553 22 Y HA 0.371 4.923 4.550 0.002 0.000 0.347 22 Y C 0.292 176.368 175.900 0.293 0.000 1.019 22 Y CA -1.338 56.972 58.100 0.349 0.000 1.032 22 Y CB 1.492 40.054 38.460 0.170 0.000 1.284 22 Y HN 0.436 nan 8.280 nan 0.000 0.466 23 N N 0.009 118.858 118.700 0.249 0.000 2.815 23 N HA 0.125 4.866 4.740 0.001 0.000 0.315 23 N C 0.560 176.085 175.510 0.025 0.000 1.320 23 N CA -0.809 52.201 53.050 -0.067 0.000 0.846 23 N CB 0.405 38.597 38.487 -0.492 0.000 1.344 23 N HN 0.684 nan 8.380 nan 0.000 0.593 24 Q N -0.403 119.386 119.800 -0.018 0.000 2.364 24 Q HA -0.010 4.331 4.340 0.001 0.000 0.207 24 Q C 0.842 176.862 176.000 0.032 0.000 0.970 24 Q CA 1.324 57.141 55.803 0.023 0.000 0.888 24 Q CB -0.384 28.370 28.738 0.026 0.000 0.951 24 Q HN 0.732 nan 8.270 nan 0.000 0.469 25 L N -0.768 120.477 121.223 0.037 0.000 2.477 25 L HA 0.282 4.623 4.340 0.001 0.000 0.220 25 L C 1.324 178.230 176.870 0.061 0.000 1.106 25 L CA 0.599 55.468 54.840 0.049 0.000 0.851 25 L CB 0.252 42.347 42.059 0.060 0.000 0.994 25 L HN 0.470 nan 8.230 nan 0.000 0.462 26 G N -1.098 107.751 108.800 0.082 0.000 2.205 26 G HA2 -0.209 3.752 3.960 0.001 0.000 0.180 26 G HA3 -0.209 3.752 3.960 0.001 0.000 0.180 26 G C 0.258 175.243 174.900 0.140 0.000 1.004 26 G CA -0.052 45.108 45.100 0.099 0.000 0.670 26 G HN 0.182 nan 8.290 nan 0.000 0.496 27 S N 0.806 116.586 115.700 0.135 0.000 2.585 27 S HA 0.585 5.056 4.470 0.001 0.000 0.273 27 S C 0.312 174.948 174.600 0.060 0.000 1.339 27 S CA 0.596 58.843 58.200 0.077 0.000 1.028 27 S CB 1.326 64.594 63.200 0.114 0.000 0.906 27 S HN 0.429 nan 8.310 nan 0.000 0.528 28 T N 3.075 117.554 114.554 -0.124 0.000 2.792 28 T HA 0.500 4.851 4.350 0.001 0.000 0.280 28 T C -1.032 173.494 174.700 -0.290 0.000 0.990 28 T CA -0.349 61.659 62.100 -0.154 0.000 0.960 28 T CB 0.391 69.221 68.868 -0.063 0.000 0.939 28 T HN 0.458 nan 8.240 nan 0.000 0.439 29 F N 4.687 124.413 119.950 -0.374 0.000 2.499 29 F HA 0.691 5.219 4.527 0.000 0.000 0.333 29 F C -1.611 174.035 175.800 -0.256 0.000 1.138 29 F CA -1.482 56.307 58.000 -0.353 0.000 0.945 29 F CB 0.594 39.354 39.000 -0.400 0.000 1.181 29 F HN 0.441 nan 8.300 nan 0.000 0.435 30 I N 7.662 127.980 120.570 -0.420 0.000 2.355 30 I HA 0.513 4.684 4.170 0.001 0.000 0.288 30 I C -0.868 174.925 176.117 -0.539 0.000 0.999 30 I CA -0.936 60.103 61.300 -0.435 0.000 1.163 30 I CB 1.470 39.327 38.000 -0.238 0.000 1.316 30 I HN 0.448 nan 8.210 nan 0.000 0.454 31 V N 2.438 121.984 119.914 -0.614 0.000 2.914 31 V HA 0.673 4.793 4.120 0.001 0.000 0.314 31 V C -0.163 175.739 176.094 -0.320 0.000 1.084 31 V CA -0.585 61.384 62.300 -0.552 0.000 0.963 31 V CB 1.914 33.265 31.823 -0.787 0.000 1.025 31 V HN 0.636 nan 8.190 nan 0.000 0.432 32 T N 2.229 116.632 114.554 -0.252 0.000 2.841 32 T HA 0.719 5.070 4.350 0.001 0.000 0.285 32 T C -0.195 174.403 174.700 -0.169 0.000 0.991 32 T CA -0.172 61.821 62.100 -0.178 0.000 0.966 32 T CB 1.532 70.328 68.868 -0.120 0.000 0.962 32 T HN 1.175 nan 8.240 nan 0.000 0.438 33 A N 2.735 125.442 122.820 -0.188 0.000 2.253 33 A HA 0.747 5.067 4.320 0.001 0.000 0.316 33 A C 0.786 178.357 177.584 -0.021 0.000 1.327 33 A CA -0.642 51.277 52.037 -0.197 0.000 0.917 33 A CB 0.176 18.866 19.000 -0.517 0.000 1.162 33 A HN 0.948 nan 8.150 nan 0.000 0.535 34 G N 0.674 109.536 108.800 0.104 0.000 2.527 34 G HA2 0.458 4.419 3.960 0.001 0.000 0.248 34 G HA3 0.458 4.419 3.960 0.001 0.000 0.248 34 G C 1.115 176.114 174.900 0.164 0.000 1.231 34 G CA 0.130 45.294 45.100 0.107 0.000 0.838 34 G HN 1.314 nan 8.290 nan 0.000 0.570 35 A N 0.594 123.465 122.820 0.086 0.000 1.948 35 A HA -0.049 4.272 4.320 0.001 0.000 0.220 35 A C 1.340 178.951 177.584 0.045 0.000 1.177 35 A CA 1.982 54.062 52.037 0.072 0.000 0.636 35 A CB -0.074 18.947 19.000 0.033 0.000 0.815 35 A HN 0.522 nan 8.150 nan 0.000 0.449 36 D N -2.709 117.696 120.400 0.008 0.000 2.607 36 D HA 0.443 5.084 4.640 0.001 0.000 0.318 36 D C 0.672 176.891 176.300 -0.135 0.000 1.212 36 D CA 0.762 54.721 54.000 -0.069 0.000 0.861 36 D CB -0.102 40.667 40.800 -0.051 0.000 1.064 36 D HN 0.464 nan 8.370 nan 0.000 0.500 37 G N 1.011 109.639 108.800 -0.287 0.000 2.195 37 G HA2 -0.171 3.790 3.960 0.001 0.000 0.246 37 G HA3 -0.171 3.790 3.960 0.001 0.000 0.246 37 G C 0.678 175.544 174.900 -0.057 0.000 0.984 37 G CA -0.024 44.785 45.100 -0.485 0.000 0.633 37 G HN 0.787 nan 8.290 nan 0.000 0.525 38 A N 0.032 122.908 122.820 0.093 0.000 2.407 38 A HA 0.711 5.032 4.320 0.001 0.000 0.248 38 A C -0.264 177.442 177.584 0.203 0.000 1.082 38 A CA 0.348 52.460 52.037 0.126 0.000 0.785 38 A CB 0.754 19.796 19.000 0.069 0.000 1.020 38 A HN 0.987 nan 8.150 nan 0.000 0.489 39 L N 1.941 123.244 121.223 0.132 0.000 2.381 39 L HA 0.666 5.007 4.340 0.001 0.000 0.274 39 L C 0.259 177.135 176.870 0.010 0.000 0.988 39 L CA 0.342 55.215 54.840 0.056 0.000 0.824 39 L CB 1.876 43.992 42.059 0.095 0.000 1.263 39 L HN 0.974 nan 8.230 nan 0.000 0.410 40 T N 0.098 114.622 114.554 -0.049 0.000 2.900 40 T HA 1.004 5.355 4.350 0.001 0.000 0.303 40 T C -0.233 174.405 174.700 -0.103 0.000 1.142 40 T CA -0.252 61.819 62.100 -0.048 0.000 1.007 40 T CB 2.339 71.190 68.868 -0.029 0.000 1.156 40 T HN 1.003 nan 8.240 nan 0.000 0.490 41 G N 0.718 109.474 108.800 -0.074 0.000 2.368 41 G HA2 0.521 4.481 3.960 0.001 0.000 0.269 41 G HA3 0.521 4.481 3.960 0.001 0.000 0.269 41 G C -0.798 174.090 174.900 -0.020 0.000 1.291 41 G CA -0.070 44.976 45.100 -0.089 0.000 0.903 41 G HN 1.568 nan 8.290 nan 0.000 0.483 42 T N -2.629 111.923 114.554 -0.004 0.000 2.916 42 T HA 0.737 5.088 4.350 0.001 0.000 0.292 42 T C -1.456 173.355 174.700 0.185 0.000 1.055 42 T CA -0.684 61.472 62.100 0.093 0.000 1.009 42 T CB 2.569 71.478 68.868 0.069 0.000 1.118 42 T HN 1.162 nan 8.240 nan 0.000 0.497 43 Y N 0.031 120.420 120.300 0.149 0.000 2.442 43 Y HA 0.530 5.082 4.550 0.003 0.000 0.344 43 Y C -0.928 175.167 175.900 0.325 0.000 0.976 43 Y CA -0.783 57.446 58.100 0.215 0.000 1.040 43 Y CB 2.057 40.640 38.460 0.204 0.000 1.228 43 Y HN 0.827 nan 8.280 nan 0.000 0.451 44 E N 2.866 123.136 120.200 0.117 0.000 2.185 44 E HA 0.344 4.695 4.350 0.001 0.000 0.261 44 E C -1.257 175.458 176.600 0.192 0.000 0.879 44 E CA -0.804 55.741 56.400 0.241 0.000 0.756 44 E CB 1.933 31.711 29.700 0.130 0.000 1.152 44 E HN 0.374 nan 8.360 nan 0.000 0.416 45 S N 1.660 117.617 115.700 0.429 0.000 2.499 45 S HA 0.397 4.868 4.470 0.001 0.000 0.279 45 S C 0.810 175.520 174.600 0.183 0.000 1.219 45 S CA -0.300 58.117 58.200 0.362 0.000 1.062 45 S CB 0.988 64.385 63.200 0.327 0.000 0.978 45 S HN 0.661 nan 8.310 nan 0.000 0.489 46 A N 4.137 127.039 122.820 0.137 0.000 2.167 46 A HA 0.329 4.650 4.320 0.001 0.000 0.214 46 A C 0.851 178.466 177.584 0.051 0.000 1.151 46 A CA 0.897 52.986 52.037 0.087 0.000 0.735 46 A CB -0.409 18.639 19.000 0.079 0.000 0.802 46 A HN 1.145 nan 8.150 nan 0.000 0.467 47 V N -5.738 114.195 119.914 0.031 0.000 3.167 47 V HA 0.894 5.015 4.120 0.001 0.000 0.310 47 V C 0.248 176.284 176.094 -0.097 0.000 1.207 47 V CA -0.307 61.980 62.300 -0.022 0.000 1.059 47 V CB 0.829 32.639 31.823 -0.021 0.000 1.079 47 V HN 1.936 nan 8.190 nan 0.000 0.446 48 G N 1.611 110.337 108.800 -0.123 0.000 2.796 48 G HA2 -0.186 3.775 3.960 0.001 0.000 0.571 48 G HA3 -0.186 3.775 3.960 0.001 0.000 0.571 48 G C -0.349 174.438 174.900 -0.189 0.000 1.370 48 G CA 0.129 45.105 45.100 -0.206 0.000 0.856 48 G HN 1.980 nan 8.290 nan 0.000 0.538 49 N N 1.041 119.607 118.700 -0.224 0.000 2.971 49 N HA 0.556 5.297 4.740 0.001 0.000 0.294 49 N C 0.265 175.691 175.510 -0.139 0.000 1.210 49 N CA 1.162 54.125 53.050 -0.145 0.000 1.157 49 N CB -0.575 37.839 38.487 -0.122 0.000 1.450 49 N HN 1.459 nan 8.380 nan 0.000 0.527 50 A N 1.444 124.224 122.820 -0.067 0.000 2.593 50 A HA 0.770 5.090 4.320 0.001 0.000 0.290 50 A C -1.226 176.469 177.584 0.184 0.000 1.126 50 A CA -0.751 51.336 52.037 0.084 0.000 0.695 50 A CB 1.395 20.346 19.000 -0.081 0.000 1.290 50 A HN 0.458 nan 8.150 nan 0.000 0.414 51 E N 0.328 120.732 120.200 0.340 0.000 2.647 51 E HA 0.506 4.857 4.350 0.001 0.000 0.320 51 E C -0.444 176.294 176.600 0.230 0.000 0.951 51 E CA 0.383 56.916 56.400 0.222 0.000 0.809 51 E CB 1.175 30.962 29.700 0.145 0.000 1.295 51 E HN 1.623 nan 8.360 nan 0.000 0.407 52 S N 1.530 117.330 115.700 0.167 0.000 3.740 52 S HA -0.186 4.285 4.470 0.001 0.000 0.637 52 S C -0.465 174.220 174.600 0.142 0.000 2.126 52 S CA 0.397 58.667 58.200 0.117 0.000 2.309 52 S CB -0.142 63.129 63.200 0.118 0.000 0.330 52 S HN 0.664 nan 8.310 nan 0.000 1.786 53 R N -0.068 120.460 120.500 0.046 0.000 2.459 53 R HA 0.632 4.973 4.340 0.001 0.000 0.281 53 R C -1.181 175.055 176.300 -0.106 0.000 1.050 53 R CA -0.101 56.049 56.100 0.083 0.000 1.055 53 R CB 0.603 30.941 30.300 0.063 0.000 1.045 53 R HN 0.453 nan 8.270 nan 0.000 0.495 54 Y N -0.104 120.302 120.300 0.178 0.000 2.545 54 Y HA 0.312 4.863 4.550 0.002 0.000 0.348 54 Y C -0.260 175.681 175.900 0.068 0.000 1.002 54 Y CA -1.055 57.111 58.100 0.111 0.000 1.039 54 Y CB 1.475 39.985 38.460 0.082 0.000 1.271 54 Y HN 0.161 nan 8.280 nan 0.000 0.467 55 V N 4.384 124.400 119.914 0.171 0.000 2.614 55 V HA 0.305 4.426 4.120 0.001 0.000 0.291 55 V C -0.189 175.956 176.094 0.085 0.000 1.049 55 V CA -0.291 62.066 62.300 0.095 0.000 1.038 55 V CB 0.469 32.324 31.823 0.053 0.000 0.980 55 V HN 0.581 nan 8.190 nan 0.000 0.481 56 L N 2.838 124.109 121.223 0.080 0.000 2.301 56 L HA 1.039 5.380 4.340 0.001 0.000 0.264 56 L C -0.374 176.544 176.870 0.079 0.000 1.016 56 L CA -0.327 54.571 54.840 0.098 0.000 0.821 56 L CB 2.260 44.400 42.059 0.135 0.000 1.346 56 L HN 0.521 nan 8.230 nan 0.000 0.429 57 T N -0.568 114.060 114.554 0.123 0.000 2.932 57 T HA 0.838 5.189 4.350 0.001 0.000 0.318 57 T C -0.624 174.175 174.700 0.165 0.000 1.265 57 T CA 0.136 62.298 62.100 0.103 0.000 1.036 57 T CB 1.433 70.341 68.868 0.066 0.000 1.209 57 T HN 1.354 nan 8.240 nan 0.000 0.484 58 G N 2.577 111.470 108.800 0.155 0.000 2.561 58 G HA2 0.724 4.684 3.960 0.001 0.000 0.310 58 G HA3 0.724 4.684 3.960 0.001 0.000 0.310 58 G C -2.029 172.971 174.900 0.166 0.000 1.292 58 G CA -0.754 44.466 45.100 0.200 0.000 0.811 58 G HN 0.693 nan 8.290 nan 0.000 0.482 59 R N -1.169 119.444 120.500 0.189 0.000 2.774 59 R HA 0.631 4.972 4.340 0.001 0.000 0.272 59 R C -1.657 174.790 176.300 0.244 0.000 1.000 59 R CA -0.706 55.492 56.100 0.163 0.000 0.906 59 R CB 1.648 31.993 30.300 0.074 0.000 1.227 59 R HN 0.930 nan 8.270 nan 0.000 0.468 60 Y N -2.198 118.129 120.300 0.045 0.000 2.597 60 Y HA 0.421 4.974 4.550 0.004 0.000 0.340 60 Y C -0.957 174.961 175.900 0.029 0.000 1.097 60 Y CA -1.425 56.699 58.100 0.040 0.000 1.037 60 Y CB 1.286 39.755 38.460 0.016 0.000 1.305 60 Y HN 0.432 nan 8.280 nan 0.000 0.463 61 D N 1.709 122.141 120.400 0.053 0.000 2.358 61 D HA 0.098 4.739 4.640 0.001 0.000 0.258 61 D C 0.752 177.014 176.300 -0.062 0.000 1.223 61 D CA 0.680 54.656 54.000 -0.040 0.000 0.886 61 D CB 1.194 42.030 40.800 0.060 0.000 1.120 61 D HN 0.707 nan 8.370 nan 0.000 0.482 62 S N 2.374 117.914 115.700 -0.267 0.000 2.605 62 S HA 0.308 4.779 4.470 0.001 0.000 0.217 62 S C 0.500 175.095 174.600 -0.009 0.000 0.958 62 S CA -0.034 58.064 58.200 -0.171 0.000 0.919 62 S CB 0.209 63.210 63.200 -0.332 0.000 0.780 62 S HN 0.457 nan 8.310 nan 0.000 0.507 63 A N 2.457 125.280 122.820 0.005 0.000 3.409 63 A HA 0.567 4.888 4.320 0.001 0.000 0.282 63 A C -2.598 175.011 177.584 0.043 0.000 1.064 63 A CA -1.068 50.986 52.037 0.029 0.000 0.889 63 A CB 0.304 19.309 19.000 0.008 0.000 1.251 63 A HN 0.456 nan 8.150 nan 0.000 0.538 64 P HA 0.441 nan 4.420 nan 0.000 0.273 64 P C 0.435 177.772 177.300 0.061 0.000 1.250 64 P CA -0.003 63.143 63.100 0.076 0.000 0.793 64 P CB 0.753 32.520 31.700 0.112 0.000 1.011 65 A N 0.908 123.762 122.820 0.056 0.000 2.448 65 A HA 0.328 4.649 4.320 0.001 0.000 0.239 65 A C 1.001 178.614 177.584 0.049 0.000 1.080 65 A CA 0.359 52.424 52.037 0.046 0.000 0.779 65 A CB -0.606 18.418 19.000 0.040 0.000 1.026 65 A HN 0.647 nan 8.150 nan 0.000 0.499 66 T N -1.653 112.926 114.554 0.040 0.000 3.275 66 T HA 0.325 4.675 4.350 0.001 0.000 0.265 66 T C -0.296 174.424 174.700 0.034 0.000 0.978 66 T CA 0.251 62.375 62.100 0.040 0.000 0.923 66 T CB -0.331 68.558 68.868 0.036 0.000 1.126 66 T HN 0.649 nan 8.240 nan 0.000 0.538 67 D N -0.270 120.150 120.400 0.034 0.000 2.501 67 D HA 0.298 4.938 4.640 0.001 0.000 0.224 67 D C 1.474 177.791 176.300 0.028 0.000 1.202 67 D CA -0.110 53.907 54.000 0.028 0.000 0.829 67 D CB -0.266 40.548 40.800 0.025 0.000 1.023 67 D HN 0.506 nan 8.370 nan 0.000 0.499 68 G N 0.184 109.004 108.800 0.033 0.000 2.157 68 G HA2 -0.248 3.713 3.960 0.001 0.000 0.239 68 G HA3 -0.248 3.713 3.960 0.001 0.000 0.239 68 G C 0.325 175.244 174.900 0.032 0.000 0.982 68 G CA 0.181 45.300 45.100 0.031 0.000 0.650 68 G HN 0.579 nan 8.290 nan 0.000 0.527 69 S N -0.180 115.544 115.700 0.039 0.000 2.652 69 S HA 0.768 5.239 4.470 0.001 0.000 0.270 69 S C 0.952 175.587 174.600 0.057 0.000 1.243 69 S CA -0.114 58.111 58.200 0.042 0.000 0.999 69 S CB 1.920 65.145 63.200 0.042 0.000 0.973 69 S HN 1.405 nan 8.310 nan 0.000 0.544 70 G N -0.116 108.720 108.800 0.060 0.000 2.588 70 G HA2 0.493 4.454 3.960 0.001 0.000 0.281 70 G HA3 0.493 4.454 3.960 0.001 0.000 0.281 70 G C -0.812 174.166 174.900 0.129 0.000 1.236 70 G CA -0.646 44.505 45.100 0.085 0.000 0.969 70 G HN 0.646 nan 8.290 nan 0.000 0.504 71 T N 0.707 115.380 114.554 0.199 0.000 2.743 71 T HA 0.567 4.918 4.350 0.001 0.000 0.292 71 T C 0.498 175.322 174.700 0.207 0.000 0.972 71 T CA -0.048 62.187 62.100 0.225 0.000 0.967 71 T CB 1.178 70.233 68.868 0.311 0.000 0.926 71 T HN 0.796 nan 8.240 nan 0.000 0.459 72 A N 3.964 126.882 122.820 0.164 0.000 2.371 72 A HA 0.742 5.063 4.320 0.001 0.000 0.257 72 A C -0.441 177.251 177.584 0.181 0.000 1.089 72 A CA -0.369 51.756 52.037 0.146 0.000 0.794 72 A CB -0.183 18.878 19.000 0.102 0.000 1.029 72 A HN 0.737 nan 8.150 nan 0.000 0.488 73 L N -1.010 120.321 121.223 0.180 0.000 2.892 73 L HA 1.001 5.342 4.340 0.001 0.000 0.269 73 L C -0.102 176.887 176.870 0.199 0.000 1.058 73 L CA -0.196 54.776 54.840 0.220 0.000 0.923 73 L CB 0.778 42.995 42.059 0.263 0.000 1.518 73 L HN 1.261 nan 8.230 nan 0.000 0.402 74 G N -1.606 107.341 108.800 0.245 0.000 2.646 74 G HA2 0.684 4.645 3.960 0.001 0.000 0.291 74 G HA3 0.684 4.645 3.960 0.001 0.000 0.291 74 G C -2.532 172.580 174.900 0.354 0.000 1.445 74 G CA -0.064 45.154 45.100 0.196 0.000 0.814 74 G HN 1.474 nan 8.290 nan 0.000 0.495 75 W N -0.546 120.806 121.300 0.087 0.000 3.074 75 W HA 0.809 5.470 4.660 0.001 0.000 0.332 75 W C -1.190 175.399 176.519 0.115 0.000 1.253 75 W CA -1.187 56.202 57.345 0.073 0.000 1.180 75 W CB 1.086 30.561 29.460 0.026 0.000 1.445 75 W HN 0.625 nan 8.180 nan 0.000 0.573 76 T N 1.773 116.498 114.554 0.285 0.000 2.900 76 T HA 0.674 5.025 4.350 0.001 0.000 0.295 76 T C -1.482 173.289 174.700 0.118 0.000 1.044 76 T CA -0.623 61.543 62.100 0.109 0.000 0.995 76 T CB 1.897 70.782 68.868 0.028 0.000 1.072 76 T HN 0.474 nan 8.240 nan 0.000 0.473 77 V N 1.619 121.489 119.914 -0.073 0.000 2.686 77 V HA 0.816 4.936 4.120 0.001 0.000 0.306 77 V C -0.378 175.360 176.094 -0.593 0.000 1.065 77 V CA -1.010 61.091 62.300 -0.332 0.000 0.894 77 V CB 1.824 33.313 31.823 -0.558 0.000 1.004 77 V HN 1.106 nan 8.190 nan 0.000 0.424 78 A N 3.214 125.743 122.820 -0.486 0.000 2.317 78 A HA 0.711 5.031 4.320 0.001 0.000 0.327 78 A C -0.978 176.314 177.584 -0.487 0.000 1.178 78 A CA -0.515 51.270 52.037 -0.421 0.000 0.817 78 A CB 0.532 19.450 19.000 -0.136 0.000 1.189 78 A HN 0.915 nan 8.150 nan 0.000 0.489 79 W N 2.940 124.185 121.300 -0.092 0.000 1.518 79 W HA 0.387 5.048 4.660 0.002 0.000 0.426 79 W C 0.650 177.230 176.519 0.101 0.000 0.675 79 W CA -0.158 57.073 57.345 -0.191 0.000 1.936 79 W CB 0.403 29.715 29.460 -0.248 0.000 1.749 79 W HN 0.479 nan 8.180 nan 0.000 0.247 80 K N 3.379 124.025 120.400 0.410 0.000 2.482 80 K HA 0.244 4.565 4.320 0.001 0.000 0.251 80 K C -0.800 175.970 176.600 0.284 0.000 0.936 80 K CA -0.331 56.144 56.287 0.313 0.000 0.791 80 K CB 1.375 33.961 32.500 0.143 0.000 1.213 80 K HN 0.370 nan 8.250 nan 0.000 0.428 81 N N 1.390 120.164 118.700 0.122 0.000 3.418 81 N HA 0.229 4.970 4.740 0.001 0.000 0.316 81 N C -0.056 175.325 175.510 -0.216 0.000 1.601 81 N CA -0.572 52.398 53.050 -0.134 0.000 0.805 81 N CB -0.021 38.201 38.487 -0.441 0.000 1.873 81 N HN 0.314 nan 8.380 nan 0.000 0.615 82 N N -1.027 117.393 118.700 -0.467 0.000 2.521 82 N HA 0.028 4.769 4.740 0.001 0.000 0.188 82 N C -0.110 175.029 175.510 -0.619 0.000 1.146 82 N CA 0.716 53.426 53.050 -0.568 0.000 0.893 82 N CB -0.166 37.907 38.487 -0.689 0.000 0.975 82 N HN 0.470 nan 8.380 nan 0.000 0.451 83 Y N -0.519 119.766 120.300 -0.025 0.000 2.430 83 Y HA 0.364 4.914 4.550 0.001 0.000 0.254 83 Y C 0.902 176.816 175.900 0.024 0.000 1.088 83 Y CA -0.337 57.761 58.100 -0.004 0.000 1.267 83 Y CB 0.769 39.222 38.460 -0.013 0.000 1.204 83 Y HN -0.141 nan 8.280 nan 0.000 0.515 84 R N 0.539 121.124 120.500 0.142 0.000 2.739 84 R HA 0.311 4.652 4.340 0.001 0.000 0.266 84 R C -2.346 174.038 176.300 0.140 0.000 1.044 84 R CA -0.585 55.597 56.100 0.138 0.000 0.885 84 R CB 1.174 31.582 30.300 0.180 0.000 1.260 84 R HN 0.040 nan 8.270 nan 0.000 0.477 85 N N 1.465 120.191 118.700 0.043 0.000 2.500 85 N HA 0.417 5.158 4.740 0.001 0.000 0.291 85 N C -0.880 174.513 175.510 -0.194 0.000 1.092 85 N CA 0.076 53.099 53.050 -0.046 0.000 0.890 85 N CB 2.245 40.641 38.487 -0.152 0.000 1.466 85 N HN 0.658 nan 8.380 nan 0.000 0.507 86 A N 2.171 124.951 122.820 -0.066 0.000 2.308 86 A HA 0.194 4.514 4.320 0.001 0.000 0.217 86 A C -0.104 177.492 177.584 0.020 0.000 1.216 86 A CA 0.072 52.075 52.037 -0.057 0.000 0.864 86 A CB -0.486 18.488 19.000 -0.044 0.000 0.902 86 A HN 0.792 nan 8.150 nan 0.000 0.499 87 H N 0.496 119.631 119.070 0.109 0.000 2.672 87 H HA -0.140 4.417 4.556 0.001 0.000 0.325 87 H C -0.009 175.369 175.328 0.083 0.000 1.158 87 H CA 0.803 56.899 56.048 0.079 0.000 1.134 87 H CB -2.077 27.711 29.762 0.044 0.000 1.553 87 H HN 0.813 nan 8.280 nan 0.000 0.419 88 S N -1.660 114.180 115.700 0.234 0.000 2.588 88 S HA 0.924 5.394 4.470 0.001 0.000 0.269 88 S C -0.701 174.055 174.600 0.260 0.000 1.157 88 S CA -0.490 57.850 58.200 0.233 0.000 0.824 88 S CB 3.052 66.389 63.200 0.227 0.000 1.126 88 S HN 0.981 nan 8.310 nan 0.000 0.464 89 A N 0.613 123.525 122.820 0.153 0.000 2.549 89 A HA 0.875 5.196 4.320 0.001 0.000 0.297 89 A C -0.647 176.920 177.584 -0.029 0.000 1.061 89 A CA -0.736 51.283 52.037 -0.030 0.000 0.690 89 A CB 1.748 20.700 19.000 -0.080 0.000 1.287 89 A HN 0.856 nan 8.150 nan 0.000 0.402 90 T N 1.727 116.176 114.554 -0.175 0.000 2.863 90 T HA 0.734 5.084 4.350 0.001 0.000 0.285 90 T C -0.194 174.245 174.700 -0.434 0.000 1.009 90 T CA -0.100 61.790 62.100 -0.350 0.000 0.989 90 T CB 1.521 70.012 68.868 -0.629 0.000 1.004 90 T HN 1.054 nan 8.240 nan 0.000 0.455 91 T N 0.050 114.333 114.554 -0.452 0.000 2.807 91 T HA 0.617 4.968 4.350 0.001 0.000 0.279 91 T C -1.124 173.269 174.700 -0.512 0.000 0.993 91 T CA -0.853 61.027 62.100 -0.366 0.000 0.970 91 T CB 1.109 69.859 68.868 -0.196 0.000 0.950 91 T HN 0.523 nan 8.240 nan 0.000 0.441 92 W N 1.871 122.820 121.300 -0.585 0.000 2.417 92 W HA 0.572 5.230 4.660 -0.003 0.000 0.315 92 W C -0.096 176.117 176.519 -0.509 0.000 1.045 92 W CA -0.813 56.126 57.345 -0.677 0.000 1.221 92 W CB 2.171 30.753 29.460 -1.464 0.000 1.309 92 W HN 0.637 nan 8.180 nan 0.000 0.453 93 S N 1.725 117.385 115.700 -0.067 0.000 2.478 93 S HA 0.857 5.327 4.470 0.001 0.000 0.312 93 S C 0.092 174.719 174.600 0.045 0.000 1.094 93 S CA -0.048 58.144 58.200 -0.013 0.000 1.081 93 S CB 1.298 64.486 63.200 -0.019 0.000 1.007 93 S HN 0.742 nan 8.310 nan 0.000 0.475 94 G N 2.823 111.670 108.800 0.078 0.000 2.450 94 G HA2 0.500 4.461 3.960 0.001 0.000 0.273 94 G HA3 0.500 4.461 3.960 0.001 0.000 0.273 94 G C -2.274 172.703 174.900 0.128 0.000 1.221 94 G CA -0.738 44.427 45.100 0.108 0.000 0.900 94 G HN 0.748 nan 8.290 nan 0.000 0.483 95 Q N -1.118 118.767 119.800 0.141 0.000 2.340 95 Q HA 0.582 4.923 4.340 0.001 0.000 0.276 95 Q C -1.761 174.345 176.000 0.176 0.000 1.048 95 Q CA -1.039 54.858 55.803 0.155 0.000 0.832 95 Q CB 2.669 31.479 28.738 0.119 0.000 1.373 95 Q HN 0.779 nan 8.270 nan 0.000 0.409 96 Y N 1.601 121.936 120.300 0.059 0.000 2.309 96 Y HA 0.548 5.097 4.550 -0.001 0.000 0.327 96 Y C -1.291 174.657 175.900 0.080 0.000 1.172 96 Y CA -0.423 57.702 58.100 0.042 0.000 1.280 96 Y CB 1.235 39.699 38.460 0.007 0.000 1.234 96 Y HN 0.508 nan 8.280 nan 0.000 0.512 97 V N 6.365 125.942 119.914 -0.563 0.000 2.531 97 V HA 0.552 4.672 4.120 0.001 0.000 0.301 97 V C 0.409 176.063 176.094 -0.732 0.000 1.034 97 V CA -0.515 61.500 62.300 -0.475 0.000 0.865 97 V CB 1.261 32.985 31.823 -0.166 0.000 0.995 97 V HN 1.073 nan 8.190 nan 0.000 0.424 98 G N 2.047 110.528 108.800 -0.532 0.000 2.504 98 G HA2 0.772 4.733 3.960 0.001 0.000 0.288 98 G HA3 0.772 4.733 3.960 0.001 0.000 0.288 98 G C 0.166 175.019 174.900 -0.078 0.000 1.182 98 G CA 0.272 45.226 45.100 -0.244 0.000 0.894 98 G HN 1.424 nan 8.290 nan 0.000 0.521 99 G N -1.179 107.617 108.800 -0.006 0.000 2.332 99 G HA2 0.503 4.463 3.960 0.001 0.000 0.265 99 G HA3 0.503 4.463 3.960 0.001 0.000 0.265 99 G C 0.956 175.868 174.900 0.021 0.000 1.329 99 G CA 0.514 45.619 45.100 0.010 0.000 0.949 99 G HN 1.489 nan 8.290 nan 0.000 0.476 100 A N -0.608 122.222 122.820 0.018 0.000 1.884 100 A HA 0.098 4.419 4.320 0.001 0.000 0.219 100 A C 1.140 178.738 177.584 0.024 0.000 1.197 100 A CA 2.377 54.425 52.037 0.019 0.000 0.637 100 A CB -0.366 18.644 19.000 0.017 0.000 0.827 100 A HN 0.544 nan 8.150 nan 0.000 0.450 101 E N 0.109 120.328 120.200 0.030 0.000 2.173 101 E HA 0.485 4.836 4.350 0.001 0.000 0.249 101 E C -0.759 175.882 176.600 0.069 0.000 0.923 101 E CA -0.404 56.026 56.400 0.049 0.000 0.754 101 E CB 0.972 30.704 29.700 0.053 0.000 1.177 101 E HN 0.501 nan 8.360 nan 0.000 0.430 102 A N 3.787 126.660 122.820 0.087 0.000 2.548 102 A HA 0.188 4.509 4.320 0.001 0.000 0.247 102 A C -0.005 177.764 177.584 0.309 0.000 1.067 102 A CA 0.084 52.211 52.037 0.149 0.000 0.757 102 A CB 0.045 19.191 19.000 0.244 0.000 0.996 102 A HN 0.497 nan 8.150 nan 0.000 0.504 103 R N 1.328 121.967 120.500 0.231 0.000 2.808 103 R HA 0.793 5.134 4.340 0.001 0.000 0.272 103 R C -1.400 175.013 176.300 0.189 0.000 0.995 103 R CA -0.901 55.388 56.100 0.315 0.000 0.917 103 R CB 0.450 30.876 30.300 0.210 0.000 1.217 103 R HN 0.402 nan 8.270 nan 0.000 0.471 104 I N 1.703 122.402 120.570 0.215 0.000 2.410 104 I HA 0.373 4.544 4.170 0.001 0.000 0.286 104 I C -0.724 175.565 176.117 0.286 0.000 1.009 104 I CA -0.811 60.587 61.300 0.163 0.000 1.111 104 I CB 1.743 39.730 38.000 -0.022 0.000 1.262 104 I HN 0.427 nan 8.210 nan 0.000 0.443 105 N N 5.476 124.305 118.700 0.215 0.000 2.437 105 N HA 0.419 5.160 4.740 0.001 0.000 0.259 105 N C -0.351 175.288 175.510 0.216 0.000 0.983 105 N CA -0.188 52.985 53.050 0.205 0.000 0.937 105 N CB 2.104 40.666 38.487 0.126 0.000 1.122 105 N HN 0.658 nan 8.380 nan 0.000 0.499 106 T N -0.912 113.809 114.554 0.279 0.000 2.887 106 T HA 0.498 4.849 4.350 0.001 0.000 0.292 106 T C -0.557 174.294 174.700 0.251 0.000 1.087 106 T CA -0.859 61.404 62.100 0.271 0.000 1.009 106 T CB 2.309 71.421 68.868 0.407 0.000 1.203 106 T HN 0.268 nan 8.240 nan 0.000 0.518 107 Q N 0.367 120.262 119.800 0.158 0.000 2.413 107 Q HA 0.655 4.995 4.340 0.001 0.000 0.276 107 Q C -1.428 174.563 176.000 -0.015 0.000 1.099 107 Q CA -0.929 54.910 55.803 0.061 0.000 0.814 107 Q CB 2.603 31.327 28.738 -0.023 0.000 1.379 107 Q HN 0.789 nan 8.270 nan 0.000 0.436 108 F N -0.809 119.029 119.950 -0.186 0.000 2.593 108 F HA 0.776 5.303 4.527 -0.001 0.000 0.320 108 F C -1.604 174.000 175.800 -0.326 0.000 1.060 108 F CA -1.287 56.441 58.000 -0.453 0.000 0.940 108 F CB 1.047 39.531 39.000 -0.861 0.000 1.268 108 F HN 0.305 nan 8.300 nan 0.000 0.475 109 L N 3.664 124.822 121.223 -0.109 0.000 2.381 109 L HA 0.551 4.891 4.340 0.001 0.000 0.274 109 L C -1.438 175.399 176.870 -0.056 0.000 0.988 109 L CA -0.955 53.836 54.840 -0.081 0.000 0.824 109 L CB 1.946 43.941 42.059 -0.107 0.000 1.263 109 L HN 0.723 nan 8.230 nan 0.000 0.410 110 L N 3.034 124.266 121.223 0.014 0.000 2.342 110 L HA 0.589 4.929 4.340 0.001 0.000 0.276 110 L C -0.427 176.433 176.870 -0.016 0.000 0.997 110 L CA 0.264 55.095 54.840 -0.016 0.000 0.838 110 L CB 1.692 43.745 42.059 -0.010 0.000 1.224 110 L HN 0.445 nan 8.230 nan 0.000 0.416 111 T N 3.259 117.803 114.554 -0.018 0.000 2.829 111 T HA 0.639 4.990 4.350 0.001 0.000 0.282 111 T C -0.155 174.548 174.700 0.004 0.000 0.990 111 T CA -0.359 61.731 62.100 -0.018 0.000 1.028 111 T CB 1.094 69.948 68.868 -0.024 0.000 0.951 111 T HN 0.704 nan 8.240 nan 0.000 0.460 112 S N 1.203 116.896 115.700 -0.012 0.000 2.578 112 S HA 0.692 5.163 4.470 0.001 0.000 0.301 112 S C 0.570 175.166 174.600 -0.007 0.000 1.091 112 S CA -1.001 57.202 58.200 0.004 0.000 1.032 112 S CB 1.604 64.794 63.200 -0.016 0.000 1.064 112 S HN 0.888 nan 8.310 nan 0.000 0.508 113 G N 1.516 110.323 108.800 0.012 0.000 2.380 113 G HA2 0.492 4.452 3.960 0.001 0.000 0.262 113 G HA3 0.492 4.452 3.960 0.001 0.000 0.262 113 G C -0.051 174.826 174.900 -0.039 0.000 1.243 113 G CA -0.272 44.818 45.100 -0.018 0.000 0.865 113 G HN 0.742 nan 8.290 nan 0.000 0.513 114 T N -1.136 113.387 114.554 -0.052 0.000 2.883 114 T HA 0.717 5.068 4.350 0.001 0.000 0.296 114 T C 0.471 175.143 174.700 -0.047 0.000 1.117 114 T CA -0.183 61.880 62.100 -0.062 0.000 1.006 114 T CB 1.482 70.293 68.868 -0.093 0.000 1.191 114 T HN 0.822 nan 8.240 nan 0.000 0.508 115 T N -0.313 114.217 114.554 -0.041 0.000 2.766 115 T HA 0.340 4.691 4.350 0.001 0.000 0.295 115 T C 0.768 175.462 174.700 -0.010 0.000 1.024 115 T CA -0.289 61.798 62.100 -0.022 0.000 1.018 115 T CB 0.341 69.202 68.868 -0.012 0.000 1.002 115 T HN 0.585 nan 8.240 nan 0.000 0.532 116 E N 0.259 120.463 120.200 0.006 0.000 2.427 116 E HA 0.199 4.550 4.350 0.001 0.000 0.196 116 E C 2.038 178.670 176.600 0.053 0.000 1.028 116 E CA 0.801 57.214 56.400 0.021 0.000 0.864 116 E CB -0.747 28.965 29.700 0.020 0.000 0.813 116 E HN 0.766 nan 8.360 nan 0.000 0.514 117 A N 0.521 123.376 122.820 0.058 0.000 2.072 117 A HA -0.019 4.301 4.320 0.001 0.000 0.216 117 A C 1.312 178.988 177.584 0.154 0.000 1.156 117 A CA 0.664 52.769 52.037 0.113 0.000 0.701 117 A CB 0.065 19.119 19.000 0.090 0.000 0.816 117 A HN 0.049 nan 8.150 nan 0.000 0.458 118 N N -0.353 118.357 118.700 0.016 0.000 2.214 118 N HA 0.267 5.008 4.740 0.001 0.000 0.214 118 N C 1.196 176.526 175.510 -0.299 0.000 1.132 118 N CA 0.697 53.639 53.050 -0.181 0.000 0.856 118 N CB 0.361 38.734 38.487 -0.191 0.000 1.020 118 N HN 0.378 nan 8.380 nan 0.000 0.509 119 A N 0.753 123.526 122.820 -0.079 0.000 2.067 119 A HA -0.101 4.220 4.320 0.001 0.000 0.219 119 A C 1.751 179.317 177.584 -0.030 0.000 1.158 119 A CA 0.581 52.588 52.037 -0.051 0.000 0.661 119 A CB -0.797 18.215 19.000 0.022 0.000 0.801 119 A HN 0.605 nan 8.150 nan 0.000 0.452 120 W N 0.872 122.166 121.300 -0.010 0.000 2.525 120 W HA -0.012 4.648 4.660 -0.001 0.000 0.259 120 W C 0.341 176.852 176.519 -0.012 0.000 1.253 120 W CA 1.000 58.338 57.345 -0.012 0.000 1.262 120 W CB -0.469 28.984 29.460 -0.011 0.000 1.122 120 W HN 0.496 nan 8.180 nan 0.000 0.607 121 K N 0.905 120.929 120.400 -0.627 0.000 3.045 121 K HA 0.315 4.636 4.320 0.001 0.000 0.211 121 K C 0.791 177.193 176.600 -0.330 0.000 1.141 121 K CA 0.261 56.210 56.287 -0.563 0.000 1.036 121 K CB 0.081 31.965 32.500 -1.028 0.000 0.851 121 K HN -0.083 nan 8.250 nan 0.000 0.462 122 S N -0.651 114.931 115.700 -0.196 0.000 2.503 122 S HA 0.035 4.506 4.470 0.001 0.000 0.217 122 S C 0.493 175.042 174.600 -0.086 0.000 0.999 122 S CA -0.101 58.020 58.200 -0.132 0.000 0.914 122 S CB 0.081 63.227 63.200 -0.091 0.000 0.782 122 S HN 0.220 nan 8.310 nan 0.000 0.520 123 T N 2.667 117.178 114.554 -0.071 0.000 2.840 123 T HA 0.558 4.909 4.350 0.001 0.000 0.287 123 T C -0.604 174.069 174.700 -0.044 0.000 0.991 123 T CA -0.564 61.507 62.100 -0.048 0.000 0.964 123 T CB 1.399 70.242 68.868 -0.041 0.000 0.954 123 T HN 0.167 nan 8.240 nan 0.000 0.438 124 L N 2.837 124.043 121.223 -0.028 0.000 2.379 124 L HA 0.787 5.127 4.340 0.001 0.000 0.269 124 L C -0.106 176.728 176.870 -0.061 0.000 1.084 124 L CA -0.921 53.908 54.840 -0.017 0.000 0.802 124 L CB 1.400 43.486 42.059 0.046 0.000 1.175 124 L HN 0.312 nan 8.230 nan 0.000 0.448 125 V N 1.341 121.160 119.914 -0.159 0.000 2.789 125 V HA 0.976 5.097 4.120 0.001 0.000 0.311 125 V C -0.199 175.544 176.094 -0.584 0.000 1.073 125 V CA 0.226 62.314 62.300 -0.352 0.000 0.921 125 V CB 1.739 33.432 31.823 -0.216 0.000 1.009 125 V HN 0.905 nan 8.190 nan 0.000 0.426 126 G N 4.176 112.313 108.800 -1.106 0.000 2.490 126 G HA2 0.654 4.615 3.960 0.001 0.000 0.308 126 G HA3 0.654 4.615 3.960 0.001 0.000 0.308 126 G C -1.624 172.750 174.900 -0.876 0.000 1.286 126 G CA -0.072 44.399 45.100 -1.047 0.000 0.825 126 G HN 1.613 nan 8.290 nan 0.000 0.479 127 H N -1.449 117.430 119.070 -0.319 0.000 2.996 127 H HA 0.779 5.335 4.556 0.000 0.000 0.368 127 H C -1.966 173.504 175.328 0.238 0.000 1.185 127 H CA -0.986 55.070 56.048 0.013 0.000 1.160 127 H CB 2.366 32.119 29.762 -0.016 0.000 1.820 127 H HN 0.330 nan 8.280 nan 0.000 0.547 128 D N 1.416 122.059 120.400 0.404 0.000 2.481 128 D HA 0.416 5.057 4.640 0.001 0.000 0.244 128 D C -0.587 175.779 176.300 0.109 0.000 1.057 128 D CA -0.483 53.642 54.000 0.208 0.000 0.848 128 D CB 2.409 43.322 40.800 0.188 0.000 1.388 128 D HN 0.627 nan 8.370 nan 0.000 0.475 129 T N 1.595 116.119 114.554 -0.049 0.000 2.792 129 T HA 0.504 4.854 4.350 0.001 0.000 0.280 129 T C -0.458 174.196 174.700 -0.075 0.000 0.990 129 T CA -0.474 61.654 62.100 0.047 0.000 0.960 129 T CB 0.391 69.329 68.868 0.118 0.000 0.939 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 F N 2.097 122.190 119.950 0.239 0.000 2.458 130 F HA 0.700 5.227 4.527 0.001 0.000 0.330 130 F C 1.142 177.221 175.800 0.464 0.000 1.082 130 F CA -0.660 57.540 58.000 0.332 0.000 0.995 130 F CB 1.915 41.093 39.000 0.296 0.000 1.170 130 F HN 0.586 nan 8.300 nan 0.000 0.478 131 T N -1.970 113.005 114.554 0.701 0.000 2.804 131 T HA 0.441 4.791 4.350 0.001 0.000 0.290 131 T C 0.070 175.045 174.700 0.459 0.000 1.099 131 T CA -1.002 61.452 62.100 0.588 0.000 1.011 131 T CB 2.093 71.153 68.868 0.321 0.000 1.291 131 T HN 0.535 nan 8.240 nan 0.000 0.523 132 K N -0.257 120.204 120.400 0.102 0.000 2.367 132 K HA 0.435 4.756 4.320 0.001 0.000 0.194 132 K C 0.288 176.962 176.600 0.123 0.000 1.027 132 K CA -0.037 56.207 56.287 -0.071 0.000 1.075 132 K CB 0.420 32.662 32.500 -0.430 0.000 0.845 132 K HN 0.355 nan 8.250 nan 0.000 0.529 133 V N 0.000 119.984 119.914 0.117 0.000 2.409 133 V HA 0.000 4.121 4.120 0.001 0.000 0.244 133 V CA 0.000 62.323 62.300 0.039 0.000 1.235 133 V CB 0.000 31.830 31.823 0.012 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556