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 2y3e_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAEGDYV 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 3.905 3.960 -0.092 0.000 0.244 16 G C 0.000 174.768 174.900 -0.221 0.000 0.946 16 G CA 0.000 45.061 45.100 -0.064 0.000 0.502 17 I N 2.206 122.485 120.570 -0.485 0.000 2.333 17 I HA 0.069 4.184 4.170 -0.092 0.000 0.246 17 I C 1.066 177.181 176.117 -0.003 0.000 1.106 17 I CA 0.929 62.004 61.300 -0.375 0.000 1.411 17 I CB -0.273 37.330 38.000 -0.661 0.000 1.082 17 I HN 0.064 nan 8.210 nan 0.000 0.420 18 T N 1.929 116.404 114.554 -0.131 0.000 2.908 18 T HA 0.388 4.683 4.350 -0.092 0.000 0.301 18 T C 0.302 174.969 174.700 -0.055 0.000 1.019 18 T CA 0.809 62.843 62.100 -0.109 0.000 1.152 18 T CB 0.516 69.304 68.868 -0.133 0.000 0.966 18 T HN 0.676 nan 8.240 nan 0.000 0.540 19 G N 2.506 111.249 108.800 -0.096 0.000 2.340 19 G HA2 0.247 4.152 3.960 -0.092 0.000 0.282 19 G HA3 0.247 4.152 3.960 -0.092 0.000 0.282 19 G C -0.880 173.850 174.900 -0.283 0.000 1.312 19 G CA -0.969 44.004 45.100 -0.210 0.000 0.942 19 G HN 0.677 nan 8.290 nan 0.000 0.495 20 T N 0.666 114.965 114.554 -0.425 0.000 2.799 20 T HA 0.607 4.902 4.350 -0.092 0.000 0.286 20 T C -0.990 173.274 174.700 -0.727 0.000 0.973 20 T CA 0.291 62.103 62.100 -0.481 0.000 1.035 20 T CB 0.841 69.459 68.868 -0.416 0.000 0.932 20 T HN 0.448 nan 8.240 nan 0.000 0.469 21 W N 1.618 122.624 121.300 -0.490 0.000 2.799 21 W HA 0.648 5.254 4.660 -0.091 0.000 0.349 21 W C -1.235 175.037 176.519 -0.412 0.000 1.100 21 W CA -0.887 56.302 57.345 -0.260 0.000 1.174 21 W CB 1.262 30.755 29.460 0.055 0.000 1.427 21 W HN 0.540 nan 8.180 nan 0.000 0.547 22 Y N 2.151 122.767 120.300 0.526 0.000 2.406 22 Y HA 0.261 4.755 4.550 -0.093 0.000 0.340 22 Y C 0.464 176.542 175.900 0.297 0.000 0.975 22 Y CA -1.392 56.910 58.100 0.337 0.000 1.056 22 Y CB 1.221 39.777 38.460 0.160 0.000 1.210 22 Y HN 0.404 nan 8.280 nan 0.000 0.448 23 N N 1.522 120.354 118.700 0.220 0.000 2.476 23 N HA 0.052 4.737 4.740 -0.092 0.000 0.287 23 N C 0.751 176.273 175.510 0.020 0.000 1.262 23 N CA -0.513 52.445 53.050 -0.154 0.000 0.980 23 N CB 0.582 38.752 38.487 -0.529 0.000 1.163 23 N HN 0.754 nan 8.380 nan 0.000 0.592 24 Q N -0.569 119.222 119.800 -0.016 0.000 2.472 24 Q HA 0.039 4.324 4.340 -0.092 0.000 0.208 24 Q C 0.858 176.883 176.000 0.043 0.000 0.958 24 Q CA 1.079 56.903 55.803 0.034 0.000 0.932 24 Q CB -0.226 28.536 28.738 0.039 0.000 1.007 24 Q HN 0.693 nan 8.270 nan 0.000 0.508 25 L N -0.858 120.394 121.223 0.049 0.000 2.731 25 L HA 0.395 4.680 4.340 -0.092 0.000 0.240 25 L C 0.943 177.852 176.870 0.064 0.000 1.120 25 L CA 0.383 55.255 54.840 0.054 0.000 0.913 25 L CB 0.636 42.729 42.059 0.057 0.000 1.213 25 L HN 0.396 nan 8.230 nan 0.000 0.515 26 G N -0.353 108.499 108.800 0.087 0.000 2.159 26 G HA2 -0.203 3.702 3.960 -0.092 0.000 0.170 26 G HA3 -0.203 3.702 3.960 -0.092 0.000 0.170 26 G C 0.102 175.083 174.900 0.136 0.000 1.007 26 G CA -0.088 45.070 45.100 0.097 0.000 0.672 26 G HN 0.198 nan 8.290 nan 0.000 0.507 27 S N 0.451 116.248 115.700 0.162 0.000 2.616 27 S HA 0.776 5.191 4.470 -0.092 0.000 0.277 27 S C 0.197 174.876 174.600 0.132 0.000 1.234 27 S CA 0.076 58.377 58.200 0.168 0.000 1.028 27 S CB 1.793 65.166 63.200 0.290 0.000 0.988 27 S HN 0.429 nan 8.310 nan 0.000 0.522 28 T N 2.346 116.873 114.554 -0.045 0.000 2.887 28 T HA 0.594 4.889 4.350 -0.092 0.000 0.288 28 T C -1.359 173.107 174.700 -0.391 0.000 1.021 28 T CA -0.396 61.631 62.100 -0.121 0.000 1.000 28 T CB 0.917 69.762 68.868 -0.039 0.000 1.034 28 T HN 0.475 nan 8.240 nan 0.000 0.467 29 F N 3.344 122.989 119.950 -0.507 0.000 2.828 29 F HA 0.576 5.050 4.527 -0.089 0.000 0.355 29 F C -1.569 173.998 175.800 -0.388 0.000 1.200 29 F CA -1.161 56.485 58.000 -0.591 0.000 1.062 29 F CB 0.492 39.033 39.000 -0.764 0.000 1.351 29 F HN 0.437 nan 8.300 nan 0.000 0.504 30 I N 7.253 127.401 120.570 -0.703 0.000 2.312 30 I HA 0.488 4.603 4.170 -0.092 0.000 0.290 30 I C -0.857 174.793 176.117 -0.778 0.000 1.008 30 I CA -1.024 59.912 61.300 -0.607 0.000 1.226 30 I CB 1.430 39.217 38.000 -0.355 0.000 1.371 30 I HN 0.375 nan 8.210 nan 0.000 0.468 31 V N 5.586 125.042 119.914 -0.763 0.000 2.876 31 V HA 0.572 4.637 4.120 -0.092 0.000 0.312 31 V C -0.461 175.398 176.094 -0.392 0.000 1.085 31 V CA -0.036 61.826 62.300 -0.729 0.000 0.945 31 V CB 2.732 33.905 31.823 -1.084 0.000 1.017 31 V HN 0.753 nan 8.190 nan 0.000 0.428 32 T N 5.360 119.732 114.554 -0.304 0.000 2.809 32 T HA 0.669 4.964 4.350 -0.092 0.000 0.284 32 T C -0.289 174.301 174.700 -0.183 0.000 0.992 32 T CA 0.052 62.029 62.100 -0.206 0.000 0.957 32 T CB 1.314 70.093 68.868 -0.148 0.000 0.942 32 T HN 1.085 nan 8.240 nan 0.000 0.439 33 A N 3.080 125.776 122.820 -0.208 0.000 2.279 33 A HA 0.696 4.961 4.320 -0.092 0.000 0.306 33 A C 0.926 178.510 177.584 -0.000 0.000 1.300 33 A CA -0.589 51.314 52.037 -0.224 0.000 0.925 33 A CB -0.068 18.573 19.000 -0.599 0.000 1.152 33 A HN 0.928 nan 8.150 nan 0.000 0.544 34 G N 0.680 109.550 108.800 0.116 0.000 2.594 34 G HA2 0.437 4.342 3.960 -0.092 0.000 0.243 34 G HA3 0.437 4.342 3.960 -0.092 0.000 0.243 34 G C 1.102 176.105 174.900 0.172 0.000 1.229 34 G CA 0.109 45.277 45.100 0.113 0.000 0.843 34 G HN 1.269 nan 8.290 nan 0.000 0.578 35 A N 0.477 123.351 122.820 0.091 0.000 1.972 35 A HA -0.064 4.201 4.320 -0.092 0.000 0.219 35 A C 1.964 179.564 177.584 0.027 0.000 1.169 35 A CA 1.996 54.075 52.037 0.069 0.000 0.635 35 A CB -0.234 18.787 19.000 0.036 0.000 0.810 35 A HN 0.706 nan 8.150 nan 0.000 0.446 36 D N -1.954 118.458 120.400 0.019 0.000 2.363 36 D HA 0.185 4.770 4.640 -0.092 0.000 0.220 36 D C 1.167 177.423 176.300 -0.074 0.000 0.994 36 D CA 1.132 55.121 54.000 -0.019 0.000 0.890 36 D CB -0.401 40.398 40.800 -0.002 0.000 0.906 36 D HN 0.834 nan 8.370 nan 0.000 0.530 37 G N -0.175 108.566 108.800 -0.098 0.000 2.154 37 G HA2 -0.027 3.878 3.960 -0.092 0.000 0.186 37 G HA3 -0.027 3.878 3.960 -0.092 0.000 0.186 37 G C 0.331 175.256 174.900 0.041 0.000 1.000 37 G CA 0.039 44.961 45.100 -0.298 0.000 0.664 37 G HN 0.736 nan 8.290 nan 0.000 0.513 38 A N 0.178 123.093 122.820 0.158 0.000 2.354 38 A HA 0.806 5.071 4.320 -0.092 0.000 0.269 38 A C 0.145 177.853 177.584 0.207 0.000 1.109 38 A CA -0.016 52.116 52.037 0.158 0.000 0.800 38 A CB 0.620 19.669 19.000 0.083 0.000 1.045 38 A HN 0.814 nan 8.150 nan 0.000 0.489 39 L N 1.669 122.980 121.223 0.147 0.000 2.356 39 L HA 0.622 4.907 4.340 -0.092 0.000 0.277 39 L C 0.065 176.938 176.870 0.004 0.000 0.996 39 L CA -0.256 54.617 54.840 0.054 0.000 0.822 39 L CB 2.187 44.306 42.059 0.101 0.000 1.256 39 L HN 0.801 nan 8.230 nan 0.000 0.413 40 T N 1.555 116.060 114.554 -0.082 0.000 2.900 40 T HA 0.881 5.176 4.350 -0.092 0.000 0.303 40 T C -0.416 174.170 174.700 -0.190 0.000 1.142 40 T CA 0.199 62.244 62.100 -0.092 0.000 1.007 40 T CB 2.032 70.867 68.868 -0.055 0.000 1.156 40 T HN 0.930 nan 8.240 nan 0.000 0.490 41 G N 1.425 110.120 108.800 -0.176 0.000 2.367 41 G HA2 0.476 4.381 3.960 -0.092 0.000 0.272 41 G HA3 0.476 4.381 3.960 -0.092 0.000 0.272 41 G C -0.837 173.964 174.900 -0.165 0.000 1.271 41 G CA 0.121 45.077 45.100 -0.240 0.000 0.893 41 G HN 1.293 nan 8.290 nan 0.000 0.485 42 T N -2.706 111.731 114.554 -0.194 0.000 2.903 42 T HA 0.709 5.004 4.350 -0.092 0.000 0.299 42 T C -1.622 173.078 174.700 0.001 0.000 1.093 42 T CA -0.635 61.436 62.100 -0.047 0.000 1.002 42 T CB 2.537 71.385 68.868 -0.032 0.000 1.127 42 T HN 1.270 nan 8.240 nan 0.000 0.488 43 Y N 0.259 120.596 120.300 0.063 0.000 2.477 43 Y HA 0.641 5.139 4.550 -0.087 0.000 0.347 43 Y C -0.652 175.443 175.900 0.325 0.000 0.981 43 Y CA -0.964 57.240 58.100 0.174 0.000 1.033 43 Y CB 2.255 40.846 38.460 0.217 0.000 1.245 43 Y HN 0.968 nan 8.280 nan 0.000 0.455 44 E N 3.032 123.413 120.200 0.300 0.000 2.216 44 E HA 0.367 4.662 4.350 -0.092 0.000 0.260 44 E C -1.497 175.367 176.600 0.440 0.000 0.880 44 E CA -0.519 56.135 56.400 0.424 0.000 0.765 44 E CB 1.345 31.170 29.700 0.208 0.000 1.174 44 E HN 0.510 nan 8.360 nan 0.000 0.417 45 S N 2.899 118.943 115.700 0.574 0.000 2.499 45 S HA 0.434 4.849 4.470 -0.092 0.000 0.279 45 S C 0.772 175.482 174.600 0.183 0.000 1.219 45 S CA 0.090 58.532 58.200 0.403 0.000 1.062 45 S CB 1.264 64.525 63.200 0.102 0.000 0.978 45 S HN 0.642 nan 8.310 nan 0.000 0.489 46 A N 4.319 127.227 122.820 0.146 0.000 2.119 46 A HA 0.310 4.575 4.320 -0.092 0.000 0.216 46 A C 0.890 178.484 177.584 0.017 0.000 1.152 46 A CA 0.923 53.006 52.037 0.078 0.000 0.708 46 A CB -0.484 18.564 19.000 0.080 0.000 0.805 46 A HN 1.192 nan 8.150 nan 0.000 0.460 47 V N -5.450 114.444 119.914 -0.032 0.000 3.113 47 V HA 0.892 4.957 4.120 -0.092 0.000 0.316 47 V C 0.534 176.501 176.094 -0.213 0.000 1.125 47 V CA -0.355 61.885 62.300 -0.100 0.000 1.026 47 V CB 0.669 32.432 31.823 -0.100 0.000 1.080 47 V HN 1.838 nan 8.190 nan 0.000 0.444 48 G N 1.729 110.405 108.800 -0.207 0.000 2.642 48 G HA2 -0.248 3.657 3.960 -0.092 0.000 0.231 48 G HA3 -0.248 3.657 3.960 -0.092 0.000 0.231 48 G C -0.208 174.549 174.900 -0.239 0.000 1.338 48 G CA 0.347 45.280 45.100 -0.278 0.000 0.883 48 G HN 1.678 nan 8.290 nan 0.000 0.570 49 N N 1.605 120.137 118.700 -0.280 0.000 2.968 49 N HA 0.598 5.283 4.740 -0.092 0.000 0.271 49 N C 0.051 175.461 175.510 -0.166 0.000 1.174 49 N CA 0.973 53.919 53.050 -0.173 0.000 1.096 49 N CB -0.396 38.011 38.487 -0.134 0.000 1.403 49 N HN 1.440 nan 8.380 nan 0.000 0.522 50 A N 1.470 124.234 122.820 -0.093 0.000 2.574 50 A HA 0.712 4.977 4.320 -0.092 0.000 0.297 50 A C -1.118 176.593 177.584 0.211 0.000 1.062 50 A CA -0.722 51.361 52.037 0.077 0.000 0.686 50 A CB 1.426 20.303 19.000 -0.205 0.000 1.285 50 A HN 0.460 nan 8.150 nan 0.000 0.403 51 E N 0.462 120.909 120.200 0.411 0.000 2.363 51 E HA 0.524 4.819 4.350 -0.092 0.000 0.281 51 E C 0.010 176.730 176.600 0.200 0.000 0.953 51 E CA 0.275 56.815 56.400 0.234 0.000 0.778 51 E CB 1.838 31.588 29.700 0.084 0.000 1.220 51 E HN 2.534 nan 8.360 nan 0.000 0.431 52 G N 2.730 111.586 108.800 0.092 0.000 2.741 52 G HA2 -0.193 3.712 3.960 -0.092 0.000 0.222 52 G HA3 -0.193 3.712 3.960 -0.092 0.000 0.222 52 G C -1.000 173.941 174.900 0.068 0.000 1.364 52 G CA -0.200 44.891 45.100 -0.014 0.000 0.866 52 G HN 0.570 nan 8.290 nan 0.000 0.555 53 D N -0.139 120.252 120.400 -0.015 0.000 2.264 53 D HA 0.634 5.219 4.640 -0.092 0.000 0.249 53 D C -0.268 175.946 176.300 -0.143 0.000 1.070 53 D CA 0.546 54.571 54.000 0.042 0.000 0.912 53 D CB 0.732 41.550 40.800 0.031 0.000 1.193 53 D HN 0.382 nan 8.370 nan 0.000 0.427 54 Y N -0.216 120.181 120.300 0.162 0.000 2.462 54 Y HA 0.323 4.823 4.550 -0.083 0.000 0.346 54 Y C 0.106 176.025 175.900 0.032 0.000 0.976 54 Y CA -1.151 57.003 58.100 0.090 0.000 1.044 54 Y CB 1.306 39.792 38.460 0.043 0.000 1.230 54 Y HN 0.014 nan 8.280 nan 0.000 0.455 55 V N 4.299 124.290 119.914 0.127 0.000 2.740 55 V HA 0.091 4.156 4.120 -0.092 0.000 0.303 55 V C -0.186 175.946 176.094 0.063 0.000 1.054 55 V CA -0.162 62.175 62.300 0.062 0.000 1.106 55 V CB 0.966 32.809 31.823 0.033 0.000 0.957 55 V HN 0.624 nan 8.190 nan 0.000 0.486 56 L N 3.904 125.157 121.223 0.050 0.000 2.410 56 L HA 0.765 5.050 4.340 -0.092 0.000 0.270 56 L C -0.466 176.449 176.870 0.075 0.000 0.983 56 L CA 0.173 55.069 54.840 0.093 0.000 0.822 56 L CB 2.309 44.396 42.059 0.048 0.000 1.285 56 L HN 0.745 nan 8.230 nan 0.000 0.409 57 T N 3.016 117.657 114.554 0.146 0.000 2.912 57 T HA 0.882 5.177 4.350 -0.092 0.000 0.299 57 T C -0.483 174.342 174.700 0.209 0.000 1.052 57 T CA 0.098 62.272 62.100 0.124 0.000 0.996 57 T CB 1.586 70.501 68.868 0.079 0.000 1.070 57 T HN 0.968 nan 8.240 nan 0.000 0.465 58 G N 2.822 111.739 108.800 0.194 0.000 2.561 58 G HA2 0.716 4.621 3.960 -0.092 0.000 0.310 58 G HA3 0.716 4.621 3.960 -0.092 0.000 0.310 58 G C -2.005 173.017 174.900 0.203 0.000 1.292 58 G CA -0.723 44.526 45.100 0.250 0.000 0.811 58 G HN 0.673 nan 8.290 nan 0.000 0.482 59 R N -1.233 119.407 120.500 0.233 0.000 2.739 59 R HA 0.592 4.877 4.340 -0.092 0.000 0.271 59 R C -1.715 174.766 176.300 0.301 0.000 1.010 59 R CA -0.641 55.589 56.100 0.216 0.000 0.897 59 R CB 1.722 32.092 30.300 0.116 0.000 1.236 59 R HN 0.919 nan 8.270 nan 0.000 0.466 60 Y N -2.121 118.216 120.300 0.062 0.000 2.625 60 Y HA 0.451 4.946 4.550 -0.093 0.000 0.338 60 Y C -0.880 175.047 175.900 0.045 0.000 1.123 60 Y CA -1.610 56.526 58.100 0.060 0.000 1.046 60 Y CB 1.010 39.496 38.460 0.044 0.000 1.299 60 Y HN 0.428 nan 8.280 nan 0.000 0.464 61 D N 1.340 121.693 120.400 -0.079 0.000 2.338 61 D HA 0.142 4.727 4.640 -0.092 0.000 0.255 61 D C 0.674 176.778 176.300 -0.327 0.000 1.237 61 D CA 0.539 54.439 54.000 -0.168 0.000 0.883 61 D CB 0.981 41.782 40.800 0.001 0.000 1.087 61 D HN 0.682 nan 8.370 nan 0.000 0.485 62 S N 2.314 117.719 115.700 -0.492 0.000 2.603 62 S HA 0.167 4.582 4.470 -0.092 0.000 0.220 62 S C 0.923 175.465 174.600 -0.095 0.000 0.967 62 S CA -0.093 57.883 58.200 -0.374 0.000 0.920 62 S CB 0.348 63.320 63.200 -0.380 0.000 0.773 62 S HN 0.457 nan 8.310 nan 0.000 0.529 63 A N 2.759 125.539 122.820 -0.065 0.000 3.258 63 A HA 0.571 4.836 4.320 -0.092 0.000 0.318 63 A C -2.627 174.967 177.584 0.018 0.000 0.990 63 A CA -1.415 50.617 52.037 -0.008 0.000 0.885 63 A CB 0.240 19.230 19.000 -0.016 0.000 1.090 63 A HN 0.330 nan 8.150 nan 0.000 0.479 64 P HA 0.376 nan 4.420 nan 0.000 0.272 64 P C 0.403 177.737 177.300 0.058 0.000 1.223 64 P CA 0.070 63.212 63.100 0.070 0.000 0.784 64 P CB 0.935 32.707 31.700 0.121 0.000 0.923 65 A N 1.550 124.400 122.820 0.051 0.000 2.429 65 A HA 0.185 4.450 4.320 -0.092 0.000 0.242 65 A C 1.201 178.812 177.584 0.046 0.000 1.088 65 A CA 0.368 52.430 52.037 0.041 0.000 0.784 65 A CB -0.556 18.465 19.000 0.034 0.000 1.038 65 A HN 0.578 nan 8.150 nan 0.000 0.501 66 T N -0.829 113.747 114.554 0.037 0.000 3.176 66 T HA 0.131 4.426 4.350 -0.092 0.000 0.263 66 T C 0.324 175.043 174.700 0.032 0.000 1.021 66 T CA 0.509 62.632 62.100 0.038 0.000 0.905 66 T CB -0.587 68.301 68.868 0.034 0.000 1.057 66 T HN 0.758 nan 8.240 nan 0.000 0.558 67 D N -0.109 120.309 120.400 0.029 0.000 2.342 67 D HA 0.275 4.860 4.640 -0.092 0.000 0.221 67 D C 1.434 177.748 176.300 0.023 0.000 1.101 67 D CA 0.395 54.410 54.000 0.024 0.000 0.837 67 D CB -0.468 40.344 40.800 0.020 0.000 0.938 67 D HN 0.375 nan 8.370 nan 0.000 0.508 68 G N -0.488 108.329 108.800 0.027 0.000 2.141 68 G HA2 -0.251 3.654 3.960 -0.092 0.000 0.231 68 G HA3 -0.251 3.654 3.960 -0.092 0.000 0.231 68 G C 0.231 175.144 174.900 0.021 0.000 0.984 68 G CA 0.089 45.202 45.100 0.022 0.000 0.660 68 G HN 0.386 nan 8.290 nan 0.000 0.525 69 S N 0.283 116.000 115.700 0.029 0.000 2.592 69 S HA 0.606 5.021 4.470 -0.092 0.000 0.271 69 S C 1.197 175.820 174.600 0.038 0.000 1.326 69 S CA 0.107 58.325 58.200 0.031 0.000 1.024 69 S CB 1.402 64.624 63.200 0.036 0.000 0.921 69 S HN 1.230 nan 8.310 nan 0.000 0.527 70 G N 0.885 109.705 108.800 0.034 0.000 2.684 70 G HA2 0.372 4.277 3.960 -0.092 0.000 0.255 70 G HA3 0.372 4.277 3.960 -0.092 0.000 0.255 70 G C -0.628 174.333 174.900 0.101 0.000 1.219 70 G CA -0.401 44.726 45.100 0.044 0.000 0.901 70 G HN 0.579 nan 8.290 nan 0.000 0.548 71 T N 0.921 115.576 114.554 0.168 0.000 2.801 71 T HA 0.543 4.838 4.350 -0.092 0.000 0.306 71 T C 0.599 175.423 174.700 0.207 0.000 1.020 71 T CA 0.017 62.251 62.100 0.223 0.000 0.948 71 T CB 0.968 70.049 68.868 0.356 0.000 0.962 71 T HN 0.842 nan 8.240 nan 0.000 0.465 72 A N 4.108 127.020 122.820 0.153 0.000 2.540 72 A HA 0.564 4.829 4.320 -0.092 0.000 0.239 72 A C -0.029 177.663 177.584 0.180 0.000 1.061 72 A CA -0.015 52.103 52.037 0.136 0.000 0.758 72 A CB -0.444 18.611 19.000 0.092 0.000 0.991 72 A HN 0.848 nan 8.150 nan 0.000 0.502 73 L N -0.678 120.654 121.223 0.182 0.000 2.720 73 L HA 1.027 5.312 4.340 -0.092 0.000 0.261 73 L C -0.189 176.804 176.870 0.206 0.000 1.046 73 L CA 0.004 54.984 54.840 0.234 0.000 0.886 73 L CB 1.269 43.495 42.059 0.278 0.000 1.493 73 L HN 1.248 nan 8.230 nan 0.000 0.407 74 G N -1.114 107.841 108.800 0.259 0.000 2.703 74 G HA2 0.632 4.537 3.960 -0.092 0.000 0.294 74 G HA3 0.632 4.537 3.960 -0.092 0.000 0.294 74 G C -2.477 172.639 174.900 0.360 0.000 1.451 74 G CA -0.129 45.085 45.100 0.191 0.000 0.869 74 G HN 1.476 nan 8.290 nan 0.000 0.516 75 W N -0.066 121.327 121.300 0.154 0.000 3.118 75 W HA 0.805 5.414 4.660 -0.085 0.000 0.328 75 W C -0.937 175.709 176.519 0.211 0.000 1.239 75 W CA -1.240 56.197 57.345 0.153 0.000 1.176 75 W CB 1.052 30.597 29.460 0.143 0.000 1.433 75 W HN 0.585 nan 8.180 nan 0.000 0.562 76 T N 1.798 116.536 114.554 0.306 0.000 2.912 76 T HA 0.670 4.965 4.350 -0.092 0.000 0.288 76 T C -1.283 173.543 174.700 0.211 0.000 1.030 76 T CA -0.675 61.519 62.100 0.157 0.000 1.020 76 T CB 1.830 70.728 68.868 0.049 0.000 1.056 76 T HN 0.434 nan 8.240 nan 0.000 0.480 77 V N 1.780 121.698 119.914 0.006 0.000 2.525 77 V HA 0.699 4.764 4.120 -0.092 0.000 0.299 77 V C -0.090 175.623 176.094 -0.634 0.000 1.034 77 V CA -1.055 61.062 62.300 -0.305 0.000 0.863 77 V CB 1.518 32.991 31.823 -0.583 0.000 0.999 77 V HN 1.124 nan 8.190 nan 0.000 0.423 78 A N 3.741 126.308 122.820 -0.422 0.000 2.309 78 A HA 0.597 4.862 4.320 -0.092 0.000 0.298 78 A C -0.483 176.864 177.584 -0.395 0.000 1.165 78 A CA -0.391 51.435 52.037 -0.351 0.000 0.821 78 A CB 0.292 19.239 19.000 -0.088 0.000 1.102 78 A HN 0.942 nan 8.150 nan 0.000 0.500 79 W N 2.226 123.504 121.300 -0.037 0.000 2.136 79 W HA 0.339 4.946 4.660 -0.088 0.000 0.436 79 W C 0.728 177.362 176.519 0.192 0.000 0.624 79 W CA -0.057 57.191 57.345 -0.161 0.000 2.276 79 W CB 0.110 29.395 29.460 -0.293 0.000 1.277 79 W HN 0.612 nan 8.180 nan 0.000 0.595 80 K N 2.702 123.368 120.400 0.442 0.000 2.376 80 K HA 0.288 4.553 4.320 -0.092 0.000 0.257 80 K C -0.314 176.455 176.600 0.281 0.000 0.939 80 K CA -0.491 55.997 56.287 0.335 0.000 0.809 80 K CB 0.793 33.390 32.500 0.162 0.000 1.121 80 K HN 0.124 nan 8.250 nan 0.000 0.425 81 N N 1.748 120.518 118.700 0.116 0.000 3.387 81 N HA 0.185 4.870 4.740 -0.092 0.000 0.322 81 N C -0.243 175.187 175.510 -0.134 0.000 1.588 81 N CA -0.763 52.225 53.050 -0.102 0.000 0.778 81 N CB -0.086 38.163 38.487 -0.396 0.000 1.883 81 N HN 0.400 nan 8.380 nan 0.000 0.628 82 N N -1.355 117.154 118.700 -0.318 0.000 2.573 82 N HA 0.030 4.715 4.740 -0.092 0.000 0.187 82 N C 0.056 175.217 175.510 -0.581 0.000 1.107 82 N CA 0.993 53.736 53.050 -0.513 0.000 0.918 82 N CB -0.306 37.750 38.487 -0.718 0.000 0.966 82 N HN 0.482 nan 8.380 nan 0.000 0.448 83 Y N -0.838 119.441 120.300 -0.035 0.000 2.581 83 Y HA 0.385 4.879 4.550 -0.094 0.000 0.271 83 Y C 0.649 176.564 175.900 0.025 0.000 1.100 83 Y CA -0.245 57.851 58.100 -0.008 0.000 1.281 83 Y CB 0.649 39.100 38.460 -0.015 0.000 1.237 83 Y HN -0.228 nan 8.280 nan 0.000 0.514 84 R N 0.326 120.943 120.500 0.195 0.000 2.774 84 R HA 0.401 4.686 4.340 -0.092 0.000 0.272 84 R C -1.620 174.771 176.300 0.152 0.000 1.000 84 R CA -0.974 55.229 56.100 0.173 0.000 0.906 84 R CB 1.789 32.230 30.300 0.234 0.000 1.227 84 R HN -0.127 nan 8.270 nan 0.000 0.468 85 N N 0.244 118.970 118.700 0.043 0.000 2.519 85 N HA 0.277 4.962 4.740 -0.092 0.000 0.286 85 N C -0.757 174.613 175.510 -0.233 0.000 1.079 85 N CA -0.213 52.801 53.050 -0.061 0.000 0.878 85 N CB 2.051 40.441 38.487 -0.162 0.000 1.375 85 N HN 0.742 nan 8.380 nan 0.000 0.514 86 A N 2.208 124.989 122.820 -0.065 0.000 2.275 86 A HA 0.136 4.401 4.320 -0.092 0.000 0.212 86 A C -0.010 177.562 177.584 -0.021 0.000 1.201 86 A CA 0.115 52.111 52.037 -0.069 0.000 0.843 86 A CB -0.522 18.468 19.000 -0.015 0.000 0.873 86 A HN 0.789 nan 8.150 nan 0.000 0.492 87 H N 0.400 119.530 119.070 0.100 0.000 2.677 87 H HA -0.149 4.349 4.556 -0.097 0.000 0.321 87 H C 0.134 175.503 175.328 0.068 0.000 1.171 87 H CA 0.838 56.928 56.048 0.071 0.000 1.139 87 H CB -2.119 27.669 29.762 0.043 0.000 1.515 87 H HN 0.862 nan 8.280 nan 0.000 0.423 88 S N -1.967 113.851 115.700 0.197 0.000 2.611 88 S HA 0.895 5.310 4.470 -0.092 0.000 0.268 88 S C -0.850 173.879 174.600 0.216 0.000 1.156 88 S CA -0.512 57.792 58.200 0.174 0.000 0.817 88 S CB 2.766 66.049 63.200 0.139 0.000 1.122 88 S HN 0.974 nan 8.310 nan 0.000 0.466 89 A N 0.624 123.529 122.820 0.142 0.000 2.486 89 A HA 0.857 5.122 4.320 -0.092 0.000 0.300 89 A C -0.635 176.952 177.584 0.006 0.000 1.048 89 A CA -0.737 51.303 52.037 0.006 0.000 0.696 89 A CB 1.771 20.741 19.000 -0.048 0.000 1.278 89 A HN 0.871 nan 8.150 nan 0.000 0.405 90 T N 2.006 116.500 114.554 -0.100 0.000 2.807 90 T HA 0.662 4.957 4.350 -0.092 0.000 0.279 90 T C -0.044 174.410 174.700 -0.409 0.000 0.993 90 T CA -0.085 61.842 62.100 -0.289 0.000 0.970 90 T CB 1.288 69.848 68.868 -0.513 0.000 0.950 90 T HN 0.999 nan 8.240 nan 0.000 0.441 91 T N 0.679 114.998 114.554 -0.391 0.000 2.779 91 T HA 0.546 4.841 4.350 -0.092 0.000 0.280 91 T C -0.729 173.704 174.700 -0.445 0.000 0.987 91 T CA -0.862 61.050 62.100 -0.313 0.000 0.966 91 T CB 0.851 69.627 68.868 -0.154 0.000 0.933 91 T HN 0.532 nan 8.240 nan 0.000 0.442 92 W N 2.222 123.152 121.300 -0.617 0.000 2.433 92 W HA 0.544 5.164 4.660 -0.067 0.000 0.315 92 W C 0.276 176.481 176.519 -0.523 0.000 1.087 92 W CA -0.829 56.128 57.345 -0.647 0.000 1.205 92 W CB 1.980 30.605 29.460 -1.392 0.000 1.288 92 W HN 0.694 nan 8.180 nan 0.000 0.504 93 S N 2.029 117.692 115.700 -0.061 0.000 2.473 93 S HA 0.873 5.288 4.470 -0.092 0.000 0.307 93 S C -0.085 174.540 174.600 0.042 0.000 1.094 93 S CA -0.088 58.101 58.200 -0.018 0.000 1.070 93 S CB 1.385 64.575 63.200 -0.018 0.000 1.019 93 S HN 0.721 nan 8.310 nan 0.000 0.480 94 G N 2.520 111.366 108.800 0.076 0.000 2.578 94 G HA2 0.590 4.495 3.960 -0.092 0.000 0.302 94 G HA3 0.590 4.495 3.960 -0.092 0.000 0.302 94 G C -2.142 172.830 174.900 0.120 0.000 1.243 94 G CA -0.712 44.453 45.100 0.110 0.000 0.843 94 G HN 0.875 nan 8.290 nan 0.000 0.486 95 Q N -1.161 118.716 119.800 0.128 0.000 2.320 95 Q HA 0.540 4.825 4.340 -0.092 0.000 0.272 95 Q C -1.928 174.157 176.000 0.142 0.000 1.023 95 Q CA -1.026 54.857 55.803 0.133 0.000 0.855 95 Q CB 2.450 31.244 28.738 0.093 0.000 1.367 95 Q HN 0.754 nan 8.270 nan 0.000 0.406 96 Y N 2.126 122.446 120.300 0.034 0.000 2.335 96 Y HA 0.526 5.020 4.550 -0.093 0.000 0.331 96 Y C -1.389 174.546 175.900 0.059 0.000 1.094 96 Y CA -0.337 57.763 58.100 -0.001 0.000 1.253 96 Y CB 1.201 39.641 38.460 -0.034 0.000 1.203 96 Y HN 0.530 nan 8.280 nan 0.000 0.508 97 V N 7.256 126.825 119.914 -0.575 0.000 2.487 97 V HA 0.547 4.612 4.120 -0.092 0.000 0.298 97 V C 0.598 176.300 176.094 -0.653 0.000 1.028 97 V CA -0.340 61.673 62.300 -0.477 0.000 0.860 97 V CB 1.188 32.916 31.823 -0.159 0.000 0.991 97 V HN 1.095 nan 8.190 nan 0.000 0.427 98 G N 2.495 110.990 108.800 -0.509 0.000 2.535 98 G HA2 0.733 4.638 3.960 -0.092 0.000 0.282 98 G HA3 0.733 4.638 3.960 -0.092 0.000 0.282 98 G C 0.232 175.087 174.900 -0.073 0.000 1.350 98 G CA 0.213 45.165 45.100 -0.246 0.000 1.039 98 G HN 1.588 nan 8.290 nan 0.000 0.509 99 G N -2.893 105.911 108.800 0.007 0.000 2.343 99 G HA2 0.442 4.347 3.960 -0.092 0.000 0.465 99 G HA3 0.442 4.347 3.960 -0.092 0.000 0.465 99 G C 0.826 175.750 174.900 0.041 0.000 1.282 99 G CA 0.442 45.555 45.100 0.021 0.000 0.996 99 G HN 1.605 nan 8.290 nan 0.000 0.521 100 A N -0.703 122.137 122.820 0.034 0.000 1.978 100 A HA 0.213 4.478 4.320 -0.092 0.000 0.220 100 A C 1.150 178.760 177.584 0.043 0.000 1.170 100 A CA 2.253 54.310 52.037 0.034 0.000 0.636 100 A CB -0.263 18.753 19.000 0.026 0.000 0.810 100 A HN 0.652 nan 8.150 nan 0.000 0.448 101 E N 0.151 120.381 120.200 0.050 0.000 2.751 101 E HA 0.497 4.792 4.350 -0.092 0.000 0.219 101 E C -0.470 176.189 176.600 0.099 0.000 1.060 101 E CA -0.451 55.991 56.400 0.071 0.000 0.893 101 E CB 0.922 30.660 29.700 0.063 0.000 1.300 101 E HN 0.477 nan 8.360 nan 0.000 0.433 102 A N 3.001 125.903 122.820 0.135 0.000 2.498 102 A HA 0.357 4.622 4.320 -0.092 0.000 0.239 102 A C 0.117 177.925 177.584 0.374 0.000 1.068 102 A CA -0.037 52.122 52.037 0.204 0.000 0.766 102 A CB 0.407 19.621 19.000 0.357 0.000 1.003 102 A HN 0.362 nan 8.150 nan 0.000 0.497 103 R N 0.853 121.538 120.500 0.308 0.000 2.740 103 R HA 0.515 4.800 4.340 -0.092 0.000 0.273 103 R C -1.493 174.920 176.300 0.187 0.000 0.998 103 R CA -0.613 55.705 56.100 0.364 0.000 0.900 103 R CB 1.338 31.762 30.300 0.206 0.000 1.223 103 R HN 0.660 nan 8.270 nan 0.000 0.466 104 I N 2.283 122.925 120.570 0.120 0.000 2.328 104 I HA 0.248 4.363 4.170 -0.092 0.000 0.287 104 I C -0.269 175.984 176.117 0.226 0.000 1.012 104 I CA -0.671 60.649 61.300 0.035 0.000 1.195 104 I CB 1.147 38.972 38.000 -0.292 0.000 1.350 104 I HN 0.152 nan 8.210 nan 0.000 0.464 105 N N 5.386 124.190 118.700 0.173 0.000 2.439 105 N HA 0.320 5.005 4.740 -0.092 0.000 0.249 105 N C -0.268 175.358 175.510 0.194 0.000 1.003 105 N CA -0.093 53.061 53.050 0.174 0.000 0.942 105 N CB 1.743 40.292 38.487 0.105 0.000 1.115 105 N HN 0.641 nan 8.380 nan 0.000 0.505 106 T N -0.656 114.051 114.554 0.255 0.000 2.906 106 T HA 0.487 4.782 4.350 -0.092 0.000 0.295 106 T C -0.620 174.209 174.700 0.216 0.000 1.075 106 T CA -0.885 61.379 62.100 0.272 0.000 1.005 106 T CB 2.184 71.335 68.868 0.472 0.000 1.136 106 T HN 0.238 nan 8.240 nan 0.000 0.498 107 Q N 1.240 121.107 119.800 0.112 0.000 2.377 107 Q HA 0.518 4.803 4.340 -0.092 0.000 0.271 107 Q C -1.039 174.922 176.000 -0.065 0.000 1.077 107 Q CA -0.940 54.836 55.803 -0.045 0.000 0.820 107 Q CB 2.590 31.267 28.738 -0.103 0.000 1.347 107 Q HN 0.870 nan 8.270 nan 0.000 0.444 108 W N 1.520 122.703 121.300 -0.196 0.000 2.962 108 W HA 0.720 5.290 4.660 -0.151 0.000 0.341 108 W C -1.963 174.355 176.519 -0.336 0.000 1.155 108 W CA -1.043 56.032 57.345 -0.450 0.000 1.165 108 W CB 0.736 29.615 29.460 -0.968 0.000 1.435 108 W HN 0.416 nan 8.180 nan 0.000 0.546 109 L N 3.512 124.760 121.223 0.042 0.000 2.356 109 L HA 0.419 4.704 4.340 -0.092 0.000 0.277 109 L C -0.776 176.139 176.870 0.075 0.000 0.996 109 L CA -1.047 53.831 54.840 0.063 0.000 0.822 109 L CB 1.867 43.901 42.059 -0.040 0.000 1.256 109 L HN 0.299 nan 8.230 nan 0.000 0.413 110 L N 3.118 124.433 121.223 0.153 0.000 2.295 110 L HA 0.505 4.790 4.340 -0.092 0.000 0.281 110 L C -0.384 176.492 176.870 0.010 0.000 1.018 110 L CA 0.310 55.160 54.840 0.017 0.000 0.841 110 L CB 1.369 43.390 42.059 -0.063 0.000 1.218 110 L HN 0.464 nan 8.230 nan 0.000 0.424 111 T N 3.341 117.895 114.554 -0.000 0.000 2.749 111 T HA 0.460 4.755 4.350 -0.092 0.000 0.287 111 T C 0.044 174.751 174.700 0.012 0.000 0.970 111 T CA -0.297 61.800 62.100 -0.005 0.000 0.980 111 T CB 0.818 69.680 68.868 -0.009 0.000 0.924 111 T HN 0.654 nan 8.240 nan 0.000 0.456 112 S N 2.047 117.745 115.700 -0.003 0.000 2.554 112 S HA 0.545 4.960 4.470 -0.092 0.000 0.278 112 S C 0.927 175.537 174.600 0.015 0.000 1.242 112 S CA -0.903 57.307 58.200 0.016 0.000 1.051 112 S CB 1.171 64.366 63.200 -0.009 0.000 0.986 112 S HN 0.878 nan 8.310 nan 0.000 0.502 113 G N 2.269 111.096 108.800 0.044 0.000 2.334 113 G HA2 0.424 4.329 3.960 -0.092 0.000 0.261 113 G HA3 0.424 4.329 3.960 -0.092 0.000 0.261 113 G C 0.200 175.097 174.900 -0.005 0.000 1.257 113 G CA -0.195 44.914 45.100 0.016 0.000 0.935 113 G HN 0.711 nan 8.290 nan 0.000 0.480 114 T N -0.770 113.773 114.554 -0.018 0.000 2.864 114 T HA 0.741 5.036 4.350 -0.092 0.000 0.289 114 T C 0.512 175.203 174.700 -0.014 0.000 1.082 114 T CA -0.162 61.925 62.100 -0.022 0.000 1.009 114 T CB 1.517 70.362 68.868 -0.038 0.000 1.234 114 T HN 0.766 nan 8.240 nan 0.000 0.526 115 T N -0.857 113.693 114.554 -0.006 0.000 2.828 115 T HA 0.333 4.628 4.350 -0.092 0.000 0.290 115 T C 1.096 175.810 174.700 0.023 0.000 1.019 115 T CA -0.458 61.647 62.100 0.007 0.000 1.031 115 T CB 0.445 69.321 68.868 0.015 0.000 1.001 115 T HN 0.726 nan 8.240 nan 0.000 0.531 116 E N 0.840 121.057 120.200 0.029 0.000 2.160 116 E HA -0.105 4.190 4.350 -0.092 0.000 0.195 116 E C 2.150 178.797 176.600 0.078 0.000 0.991 116 E CA 1.158 57.585 56.400 0.044 0.000 0.810 116 E CB -0.314 29.406 29.700 0.034 0.000 0.742 116 E HN 0.813 nan 8.360 nan 0.000 0.466 117 A N 0.709 123.578 122.820 0.082 0.000 2.238 117 A HA 0.007 4.272 4.320 -0.092 0.000 0.208 117 A C 1.198 178.907 177.584 0.209 0.000 1.177 117 A CA 0.393 52.506 52.037 0.126 0.000 0.804 117 A CB 0.161 19.214 19.000 0.089 0.000 0.823 117 A HN 0.061 nan 8.150 nan 0.000 0.482 118 N N -0.998 117.784 118.700 0.137 0.000 2.170 118 N HA 0.213 4.898 4.740 -0.092 0.000 0.222 118 N C 1.349 176.829 175.510 -0.050 0.000 1.218 118 N CA 0.719 53.806 53.050 0.061 0.000 0.889 118 N CB 0.429 38.907 38.487 -0.015 0.000 1.083 118 N HN 0.328 nan 8.380 nan 0.000 0.520 119 A N 1.079 123.932 122.820 0.055 0.000 2.024 119 A HA -0.132 4.133 4.320 -0.092 0.000 0.220 119 A C 1.891 179.494 177.584 0.032 0.000 1.164 119 A CA 0.965 53.018 52.037 0.028 0.000 0.643 119 A CB -0.893 18.144 19.000 0.061 0.000 0.806 119 A HN 0.623 nan 8.150 nan 0.000 0.451 120 W N 1.282 122.580 121.300 -0.002 0.000 2.402 120 W HA -0.080 4.590 4.660 0.017 0.000 0.286 120 W C 0.813 177.330 176.519 -0.004 0.000 1.221 120 W CA 1.238 58.580 57.345 -0.004 0.000 1.257 120 W CB -0.468 28.990 29.460 -0.005 0.000 1.120 120 W HN 0.475 nan 8.180 nan 0.000 0.551 121 K N 1.598 121.391 120.400 -1.012 0.000 2.832 121 K HA 0.269 4.534 4.320 -0.092 0.000 0.211 121 K C 1.233 177.556 176.600 -0.460 0.000 1.112 121 K CA 0.556 56.265 56.287 -0.964 0.000 1.108 121 K CB 0.050 31.622 32.500 -1.546 0.000 0.899 121 K HN -0.019 nan 8.250 nan 0.000 0.464 122 S N -0.359 115.179 115.700 -0.269 0.000 2.446 122 S HA -0.016 4.399 4.470 -0.092 0.000 0.225 122 S C 0.585 175.122 174.600 -0.104 0.000 1.016 122 S CA 0.219 58.328 58.200 -0.152 0.000 0.943 122 S CB -0.122 63.026 63.200 -0.086 0.000 0.786 122 S HN 0.242 nan 8.310 nan 0.000 0.508 123 T N 2.439 116.936 114.554 -0.095 0.000 2.809 123 T HA 0.604 4.899 4.350 -0.092 0.000 0.284 123 T C -0.656 174.017 174.700 -0.046 0.000 0.992 123 T CA -0.589 61.479 62.100 -0.052 0.000 0.957 123 T CB 1.521 70.367 68.868 -0.037 0.000 0.942 123 T HN 0.185 nan 8.240 nan 0.000 0.439 124 L N 2.850 124.074 121.223 0.001 0.000 2.379 124 L HA 0.766 5.051 4.340 -0.092 0.000 0.269 124 L C -0.027 176.853 176.870 0.017 0.000 1.084 124 L CA -0.861 54.000 54.840 0.035 0.000 0.802 124 L CB 1.438 43.576 42.059 0.131 0.000 1.175 124 L HN 0.335 nan 8.230 nan 0.000 0.448 125 V N 1.407 121.220 119.914 -0.169 0.000 2.823 125 V HA 0.992 5.057 4.120 -0.092 0.000 0.312 125 V C -0.171 175.358 176.094 -0.942 0.000 1.072 125 V CA 0.151 62.181 62.300 -0.449 0.000 0.937 125 V CB 1.789 33.442 31.823 -0.283 0.000 1.013 125 V HN 0.852 nan 8.190 nan 0.000 0.430 126 G N 3.721 111.499 108.800 -1.703 0.000 2.619 126 G HA2 0.674 4.579 3.960 -0.092 0.000 0.305 126 G HA3 0.674 4.579 3.960 -0.092 0.000 0.305 126 G C -1.669 172.376 174.900 -1.424 0.000 1.330 126 G CA -0.199 43.837 45.100 -1.773 0.000 0.789 126 G HN 1.489 nan 8.290 nan 0.000 0.487 127 H N -1.641 116.997 119.070 -0.721 0.000 2.895 127 H HA 0.824 5.326 4.556 -0.090 0.000 0.373 127 H C -1.905 173.543 175.328 0.199 0.000 1.174 127 H CA -1.006 54.895 56.048 -0.245 0.000 1.144 127 H CB 2.704 32.383 29.762 -0.138 0.000 1.793 127 H HN 0.323 nan 8.280 nan 0.000 0.551 128 D N 0.967 121.607 120.400 0.401 0.000 2.934 128 D HA 0.332 4.917 4.640 -0.092 0.000 0.230 128 D C -0.848 175.535 176.300 0.138 0.000 1.204 128 D CA -0.522 53.643 54.000 0.275 0.000 0.873 128 D CB 2.401 43.427 40.800 0.377 0.000 1.645 128 D HN 0.640 nan 8.370 nan 0.000 0.502 129 T N 1.822 116.380 114.554 0.007 0.000 2.770 129 T HA 0.466 4.761 4.350 -0.092 0.000 0.283 129 T C -0.486 174.186 174.700 -0.047 0.000 0.988 129 T CA -0.392 61.743 62.100 0.058 0.000 0.957 129 T CB 0.185 69.122 68.868 0.116 0.000 0.930 129 T HN 0.059 nan 8.240 nan 0.000 0.443 130 F N 2.035 122.118 119.950 0.221 0.000 2.415 130 F HA 0.543 5.014 4.527 -0.093 0.000 0.348 130 F C 0.981 177.074 175.800 0.489 0.000 1.119 130 F CA -0.590 57.592 58.000 0.303 0.000 1.069 130 F CB 1.798 40.895 39.000 0.161 0.000 1.124 130 F HN 0.380 nan 8.300 nan 0.000 0.472 131 T N 2.001 116.941 114.554 0.643 0.000 2.942 131 T HA 0.282 4.577 4.350 -0.092 0.000 0.289 131 T C 0.841 175.788 174.700 0.411 0.000 1.044 131 T CA -0.718 61.692 62.100 0.516 0.000 1.023 131 T CB 1.341 70.388 68.868 0.297 0.000 1.123 131 T HN 0.586 nan 8.240 nan 0.000 0.512 132 K N 1.216 121.669 120.400 0.087 0.000 2.487 132 K HA 0.195 4.460 4.320 -0.092 0.000 0.192 132 K C 0.315 176.985 176.600 0.115 0.000 1.027 132 K CA 0.216 56.391 56.287 -0.186 0.000 1.054 132 K CB 0.220 32.483 32.500 -0.396 0.000 0.824 132 K HN 0.361 nan 8.250 nan 0.000 0.510 133 V N 0.995 121.012 119.914 0.171 0.000 2.823 133 V HA 0.245 4.310 4.120 -0.092 0.000 0.312 133 V C -0.899 175.107 176.094 -0.146 0.000 1.072 133 V CA -1.087 61.222 62.300 0.014 0.000 0.937 133 V CB 1.884 33.693 31.823 -0.022 0.000 1.013 133 V HN 0.028 nan 8.190 nan 0.000 0.430 134 K N 5.200 125.285 120.400 -0.524 0.000 2.469 134 K HA 0.261 4.526 4.320 -0.092 0.000 0.274 134 K C -2.141 174.339 176.600 -0.199 0.000 0.983 134 K CA -0.731 55.209 56.287 -0.577 0.000 0.974 134 K CB 0.105 32.272 32.500 -0.556 0.000 0.913 134 K HN 0.584 nan 8.250 nan 0.000 0.493 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 135 P CB 0.000 31.705 31.700 0.008 0.000 0.726