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 1sre_1_B DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKV 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.535 177.584 -0.081 0.000 1.274 15 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 15 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 16 G N 0.793 109.542 108.800 -0.085 0.000 2.433 16 G HA2 -0.087 3.888 3.960 0.025 0.000 0.216 16 G HA3 -0.087 3.888 3.960 0.025 0.000 0.216 16 G C 1.452 176.245 174.900 -0.178 0.000 1.186 16 G CA 1.585 46.664 45.100 -0.036 0.000 0.779 16 G HN 0.502 nan 8.290 nan 0.000 0.543 17 I N 0.855 121.124 120.570 -0.502 0.000 2.286 17 I HA -0.051 4.135 4.170 0.025 0.000 0.245 17 I C 1.091 177.152 176.117 -0.093 0.000 1.104 17 I CA 0.372 61.431 61.300 -0.403 0.000 1.397 17 I CB -0.775 36.793 38.000 -0.719 0.000 1.072 17 I HN -0.040 nan 8.210 nan 0.000 0.417 18 T N 2.082 116.516 114.554 -0.201 0.000 2.866 18 T HA 0.357 4.722 4.350 0.025 0.000 0.293 18 T C 0.293 174.900 174.700 -0.155 0.000 1.005 18 T CA 0.829 62.820 62.100 -0.183 0.000 1.162 18 T CB 0.284 69.052 68.868 -0.168 0.000 0.968 18 T HN 0.695 nan 8.240 nan 0.000 0.530 19 G N 2.441 111.116 108.800 -0.208 0.000 2.352 19 G HA2 0.352 4.327 3.960 0.025 0.000 0.283 19 G HA3 0.352 4.327 3.960 0.025 0.000 0.283 19 G C -1.080 173.592 174.900 -0.381 0.000 1.308 19 G CA -0.947 43.964 45.100 -0.315 0.000 0.892 19 G HN 0.636 nan 8.290 nan 0.000 0.504 20 T N 0.781 115.045 114.554 -0.483 0.000 2.779 20 T HA 0.632 4.997 4.350 0.025 0.000 0.280 20 T C -1.121 173.209 174.700 -0.616 0.000 0.987 20 T CA 0.118 61.941 62.100 -0.462 0.000 0.966 20 T CB 0.815 69.474 68.868 -0.348 0.000 0.933 20 T HN 0.455 nan 8.240 nan 0.000 0.442 21 W N 1.793 122.797 121.300 -0.493 0.000 2.902 21 W HA 0.692 5.361 4.660 0.016 0.000 0.346 21 W C -1.219 175.092 176.519 -0.345 0.000 1.139 21 W CA -0.972 56.238 57.345 -0.226 0.000 1.139 21 W CB 1.169 30.680 29.460 0.085 0.000 1.439 21 W HN 0.537 nan 8.180 nan 0.000 0.558 22 Y N 1.612 122.265 120.300 0.589 0.000 2.457 22 Y HA 0.298 4.863 4.550 0.025 0.000 0.343 22 Y C 0.394 176.481 175.900 0.313 0.000 0.994 22 Y CA -1.395 56.942 58.100 0.396 0.000 1.031 22 Y CB 1.236 39.810 38.460 0.190 0.000 1.246 22 Y HN 0.432 nan 8.280 nan 0.000 0.449 23 N N 0.746 119.565 118.700 0.199 0.000 2.495 23 N HA 0.070 4.825 4.740 0.025 0.000 0.294 23 N C 0.914 176.422 175.510 -0.003 0.000 1.276 23 N CA -0.545 52.366 53.050 -0.233 0.000 0.973 23 N CB 0.325 38.405 38.487 -0.678 0.000 1.143 23 N HN 0.649 nan 8.380 nan 0.000 0.589 24 Q N -0.416 119.359 119.800 -0.041 0.000 2.224 24 Q HA -0.014 4.341 4.340 0.025 0.000 0.203 24 Q C 1.456 177.475 176.000 0.031 0.000 0.970 24 Q CA 1.354 57.167 55.803 0.017 0.000 0.865 24 Q CB -0.702 28.047 28.738 0.017 0.000 0.922 24 Q HN 0.722 nan 8.270 nan 0.000 0.445 25 L N -0.125 121.120 121.223 0.036 0.000 2.492 25 L HA 0.200 4.555 4.340 0.025 0.000 0.223 25 L C 1.238 178.147 176.870 0.065 0.000 1.132 25 L CA 0.576 55.445 54.840 0.048 0.000 0.850 25 L CB -0.198 41.894 42.059 0.055 0.000 0.966 25 L HN 0.488 nan 8.230 nan 0.000 0.454 26 G N -0.683 108.171 108.800 0.091 0.000 2.144 26 G HA2 -0.240 3.736 3.960 0.025 0.000 0.218 26 G HA3 -0.240 3.736 3.960 0.025 0.000 0.218 26 G C 0.270 175.270 174.900 0.167 0.000 0.988 26 G CA 0.107 45.280 45.100 0.121 0.000 0.659 26 G HN 0.254 nan 8.290 nan 0.000 0.522 27 S N 0.649 116.441 115.700 0.154 0.000 2.576 27 S HA 0.560 5.046 4.470 0.025 0.000 0.276 27 S C 0.527 175.165 174.600 0.064 0.000 1.339 27 S CA 0.615 58.868 58.200 0.088 0.000 1.039 27 S CB 1.187 64.472 63.200 0.142 0.000 0.902 27 S HN 0.451 nan 8.310 nan 0.000 0.516 28 T N 3.379 117.862 114.554 -0.118 0.000 2.797 28 T HA 0.462 4.827 4.350 0.025 0.000 0.279 28 T C -0.996 173.521 174.700 -0.306 0.000 0.991 28 T CA -0.311 61.688 62.100 -0.167 0.000 0.979 28 T CB 0.438 69.254 68.868 -0.087 0.000 0.943 28 T HN 0.426 nan 8.240 nan 0.000 0.444 29 F N 4.913 124.635 119.950 -0.381 0.000 2.434 29 F HA 0.607 5.147 4.527 0.022 0.000 0.355 29 F C -1.236 174.406 175.800 -0.265 0.000 1.115 29 F CA -1.978 55.809 58.000 -0.355 0.000 1.010 29 F CB 0.339 39.071 39.000 -0.446 0.000 1.234 29 F HN 0.434 nan 8.300 nan 0.000 0.439 30 I N 7.755 128.101 120.570 -0.373 0.000 2.328 30 I HA 0.476 4.661 4.170 0.025 0.000 0.287 30 I C -0.838 174.964 176.117 -0.525 0.000 1.012 30 I CA -0.956 60.097 61.300 -0.411 0.000 1.195 30 I CB 1.410 39.272 38.000 -0.230 0.000 1.350 30 I HN 0.391 nan 8.210 nan 0.000 0.464 31 V N 5.276 124.803 119.914 -0.645 0.000 3.040 31 V HA 0.605 4.740 4.120 0.025 0.000 0.312 31 V C -0.528 175.340 176.094 -0.377 0.000 1.115 31 V CA -0.046 61.897 62.300 -0.595 0.000 0.998 31 V CB 2.848 34.032 31.823 -1.064 0.000 1.042 31 V HN 0.747 nan 8.190 nan 0.000 0.433 32 T N 4.613 118.996 114.554 -0.285 0.000 2.841 32 T HA 0.724 5.089 4.350 0.025 0.000 0.285 32 T C -0.484 174.104 174.700 -0.186 0.000 0.991 32 T CA 0.009 61.988 62.100 -0.202 0.000 0.966 32 T CB 1.362 70.150 68.868 -0.133 0.000 0.962 32 T HN 1.088 nan 8.240 nan 0.000 0.438 33 A N 2.746 125.443 122.820 -0.204 0.000 2.249 33 A HA 0.762 5.097 4.320 0.025 0.000 0.314 33 A C 0.729 178.307 177.584 -0.010 0.000 1.290 33 A CA -0.650 51.267 52.037 -0.200 0.000 0.893 33 A CB 0.324 18.998 19.000 -0.545 0.000 1.165 33 A HN 0.933 nan 8.150 nan 0.000 0.530 34 G N 0.568 109.436 108.800 0.114 0.000 2.503 34 G HA2 0.473 4.449 3.960 0.025 0.000 0.257 34 G HA3 0.473 4.449 3.960 0.025 0.000 0.257 34 G C 1.061 176.063 174.900 0.169 0.000 1.214 34 G CA 0.127 45.289 45.100 0.103 0.000 0.839 34 G HN 1.305 nan 8.290 nan 0.000 0.559 35 A N 0.850 123.722 122.820 0.087 0.000 2.024 35 A HA -0.098 4.237 4.320 0.025 0.000 0.220 35 A C 1.954 179.550 177.584 0.021 0.000 1.164 35 A CA 2.064 54.143 52.037 0.070 0.000 0.643 35 A CB -0.230 18.790 19.000 0.033 0.000 0.806 35 A HN 0.711 nan 8.150 nan 0.000 0.451 36 D N -2.263 118.138 120.400 0.001 0.000 2.355 36 D HA 0.206 4.861 4.640 0.025 0.000 0.218 36 D C 1.184 177.411 176.300 -0.121 0.000 1.004 36 D CA 1.188 55.159 54.000 -0.047 0.000 0.880 36 D CB -0.295 40.495 40.800 -0.017 0.000 0.911 36 D HN 0.806 nan 8.370 nan 0.000 0.528 37 G N -0.163 108.525 108.800 -0.187 0.000 2.192 37 G HA2 -0.044 3.932 3.960 0.025 0.000 0.193 37 G HA3 -0.044 3.932 3.960 0.025 0.000 0.193 37 G C 0.374 175.266 174.900 -0.013 0.000 0.999 37 G CA 0.077 44.933 45.100 -0.407 0.000 0.659 37 G HN 0.743 nan 8.290 nan 0.000 0.503 38 A N 0.329 123.224 122.820 0.124 0.000 2.316 38 A HA 0.824 5.159 4.320 0.025 0.000 0.284 38 A C 0.099 177.798 177.584 0.192 0.000 1.115 38 A CA -0.109 52.014 52.037 0.144 0.000 0.812 38 A CB 0.610 19.653 19.000 0.071 0.000 1.064 38 A HN 0.785 nan 8.150 nan 0.000 0.489 39 L N 1.895 123.195 121.223 0.128 0.000 2.341 39 L HA 0.675 5.030 4.340 0.025 0.000 0.278 39 L C 0.018 176.887 176.870 -0.001 0.000 1.005 39 L CA -0.421 54.437 54.840 0.030 0.000 0.818 39 L CB 2.248 44.332 42.059 0.042 0.000 1.259 39 L HN 0.933 nan 8.230 nan 0.000 0.418 40 T N -0.560 113.955 114.554 -0.066 0.000 2.923 40 T HA 0.902 5.267 4.350 0.025 0.000 0.311 40 T C -0.347 174.285 174.700 -0.113 0.000 1.183 40 T CA -0.283 61.784 62.100 -0.055 0.000 1.020 40 T CB 2.524 71.372 68.868 -0.034 0.000 1.165 40 T HN 0.938 nan 8.240 nan 0.000 0.482 41 G N 0.914 109.664 108.800 -0.083 0.000 2.360 41 G HA2 0.608 4.583 3.960 0.025 0.000 0.276 41 G HA3 0.608 4.583 3.960 0.025 0.000 0.276 41 G C -0.827 174.052 174.900 -0.033 0.000 1.256 41 G CA -0.039 44.995 45.100 -0.109 0.000 0.890 41 G HN 1.664 nan 8.290 nan 0.000 0.486 42 T N -2.710 111.829 114.554 -0.025 0.000 2.906 42 T HA 0.718 5.083 4.350 0.025 0.000 0.295 42 T C -1.661 173.136 174.700 0.162 0.000 1.061 42 T CA -0.649 61.493 62.100 0.070 0.000 1.000 42 T CB 2.427 71.317 68.868 0.037 0.000 1.103 42 T HN 1.167 nan 8.240 nan 0.000 0.486 43 Y N 0.324 120.704 120.300 0.132 0.000 2.442 43 Y HA 0.554 5.118 4.550 0.024 0.000 0.344 43 Y C -0.791 175.314 175.900 0.341 0.000 0.976 43 Y CA -0.740 57.488 58.100 0.214 0.000 1.040 43 Y CB 2.022 40.601 38.460 0.197 0.000 1.228 43 Y HN 0.830 nan 8.280 nan 0.000 0.451 44 E N 3.302 123.542 120.200 0.067 0.000 2.185 44 E HA 0.300 4.666 4.350 0.025 0.000 0.261 44 E C -1.256 175.452 176.600 0.179 0.000 0.879 44 E CA -0.787 55.755 56.400 0.237 0.000 0.756 44 E CB 1.985 31.754 29.700 0.114 0.000 1.152 44 E HN 0.442 nan 8.360 nan 0.000 0.416 45 S N 1.595 117.552 115.700 0.429 0.000 2.554 45 S HA 0.426 4.911 4.470 0.025 0.000 0.278 45 S C 0.684 175.385 174.600 0.169 0.000 1.242 45 S CA -0.150 58.252 58.200 0.335 0.000 1.051 45 S CB 1.206 64.566 63.200 0.266 0.000 0.986 45 S HN 0.636 nan 8.310 nan 0.000 0.502 46 A N 3.933 126.823 122.820 0.117 0.000 2.095 46 A HA 0.404 4.739 4.320 0.025 0.000 0.212 46 A C 0.744 178.344 177.584 0.026 0.000 1.162 46 A CA 0.791 52.870 52.037 0.070 0.000 0.753 46 A CB -0.287 18.755 19.000 0.069 0.000 0.840 46 A HN 1.218 nan 8.150 nan 0.000 0.468 47 V N -5.159 114.750 119.914 -0.009 0.000 3.141 47 V HA 0.895 5.031 4.120 0.025 0.000 0.312 47 V C 0.245 176.250 176.094 -0.148 0.000 1.157 47 V CA -0.336 61.928 62.300 -0.060 0.000 1.041 47 V CB 0.766 32.554 31.823 -0.057 0.000 1.071 47 V HN 1.922 nan 8.190 nan 0.000 0.441 48 G N 1.191 109.900 108.800 -0.152 0.000 2.728 48 G HA2 -0.230 3.745 3.960 0.025 0.000 0.294 48 G HA3 -0.230 3.745 3.960 0.025 0.000 0.294 48 G C -0.160 174.636 174.900 -0.174 0.000 1.342 48 G CA 0.080 45.044 45.100 -0.226 0.000 0.866 48 G HN 1.722 nan 8.290 nan 0.000 0.534 49 N N 0.852 119.435 118.700 -0.195 0.000 3.103 49 N HA 0.466 5.221 4.740 0.025 0.000 0.305 49 N C 0.220 175.690 175.510 -0.067 0.000 1.232 49 N CA 0.448 53.435 53.050 -0.105 0.000 1.190 49 N CB -0.499 37.927 38.487 -0.101 0.000 1.461 49 N HN 1.156 nan 8.380 nan 0.000 0.538 50 A N 2.093 124.910 122.820 -0.006 0.000 2.515 50 A HA 0.502 4.837 4.320 0.025 0.000 0.298 50 A C -1.219 176.511 177.584 0.243 0.000 1.059 50 A CA -0.769 51.386 52.037 0.196 0.000 0.698 50 A CB 1.444 20.523 19.000 0.131 0.000 1.289 50 A HN 0.631 nan 8.150 nan 0.000 0.404 51 E N 1.022 121.440 120.200 0.363 0.000 2.311 51 E HA 0.652 5.017 4.350 0.025 0.000 0.281 51 E C -0.322 176.359 176.600 0.135 0.000 0.905 51 E CA -0.124 56.386 56.400 0.183 0.000 0.778 51 E CB 1.516 31.257 29.700 0.069 0.000 1.240 51 E HN 1.635 nan 8.360 nan 0.000 0.410 52 S N 1.066 116.812 115.700 0.077 0.000 3.872 52 S HA -0.154 4.331 4.470 0.025 0.000 0.637 52 S C -0.664 173.939 174.600 0.005 0.000 1.919 52 S CA 0.124 58.334 58.200 0.016 0.000 2.119 52 S CB -0.285 62.947 63.200 0.054 0.000 0.330 52 S HN 0.769 nan 8.310 nan 0.000 1.761 53 R N -0.088 120.373 120.500 -0.065 0.000 2.500 53 R HA 0.709 5.064 4.340 0.025 0.000 0.277 53 R C -1.197 174.957 176.300 -0.242 0.000 1.026 53 R CA -0.066 56.026 56.100 -0.014 0.000 1.058 53 R CB 0.653 30.970 30.300 0.028 0.000 1.078 53 R HN 0.458 nan 8.270 nan 0.000 0.509 54 Y N -0.070 120.336 120.300 0.175 0.000 2.512 54 Y HA 0.370 4.935 4.550 0.025 0.000 0.348 54 Y C -0.246 175.689 175.900 0.057 0.000 0.990 54 Y CA -1.084 57.078 58.100 0.103 0.000 1.033 54 Y CB 1.505 40.001 38.460 0.061 0.000 1.259 54 Y HN 0.159 nan 8.280 nan 0.000 0.461 55 V N 4.265 124.272 119.914 0.154 0.000 2.775 55 V HA 0.317 4.452 4.120 0.025 0.000 0.299 55 V C -0.254 175.884 176.094 0.074 0.000 1.062 55 V CA -0.270 62.079 62.300 0.082 0.000 1.063 55 V CB 0.812 32.662 31.823 0.045 0.000 0.994 55 V HN 0.589 nan 8.190 nan 0.000 0.483 56 L N 2.622 123.888 121.223 0.070 0.000 2.350 56 L HA 1.006 5.361 4.340 0.025 0.000 0.260 56 L C -0.542 176.375 176.870 0.078 0.000 1.015 56 L CA -0.215 54.682 54.840 0.095 0.000 0.821 56 L CB 2.376 44.512 42.059 0.128 0.000 1.370 56 L HN 0.541 nan 8.230 nan 0.000 0.416 57 T N 0.194 114.822 114.554 0.124 0.000 2.923 57 T HA 0.900 5.265 4.350 0.025 0.000 0.311 57 T C -0.559 174.251 174.700 0.184 0.000 1.183 57 T CA 0.157 62.322 62.100 0.109 0.000 1.020 57 T CB 1.437 70.347 68.868 0.070 0.000 1.165 57 T HN 1.380 nan 8.240 nan 0.000 0.482 58 G N 2.631 111.533 108.800 0.169 0.000 2.561 58 G HA2 0.710 4.685 3.960 0.025 0.000 0.310 58 G HA3 0.710 4.685 3.960 0.025 0.000 0.310 58 G C -2.014 172.995 174.900 0.183 0.000 1.292 58 G CA -0.748 44.487 45.100 0.225 0.000 0.811 58 G HN 0.701 nan 8.290 nan 0.000 0.482 59 R N -1.266 119.360 120.500 0.211 0.000 2.774 59 R HA 0.652 5.007 4.340 0.025 0.000 0.272 59 R C -1.602 174.864 176.300 0.277 0.000 1.000 59 R CA -0.676 55.538 56.100 0.191 0.000 0.906 59 R CB 1.699 32.058 30.300 0.099 0.000 1.227 59 R HN 0.933 nan 8.270 nan 0.000 0.468 60 Y N -2.283 118.048 120.300 0.052 0.000 2.638 60 Y HA 0.429 4.994 4.550 0.026 0.000 0.335 60 Y C -1.036 174.886 175.900 0.038 0.000 1.155 60 Y CA -1.542 56.589 58.100 0.052 0.000 1.046 60 Y CB 1.024 39.503 38.460 0.032 0.000 1.303 60 Y HN 0.431 nan 8.280 nan 0.000 0.460 61 D N 1.332 121.722 120.400 -0.017 0.000 2.344 61 D HA 0.162 4.817 4.640 0.025 0.000 0.253 61 D C 0.600 176.766 176.300 -0.223 0.000 1.255 61 D CA 0.398 54.330 54.000 -0.113 0.000 0.894 61 D CB 0.896 41.718 40.800 0.036 0.000 1.067 61 D HN 0.674 nan 8.370 nan 0.000 0.492 62 S N 2.290 117.718 115.700 -0.452 0.000 2.607 62 S HA 0.201 4.687 4.470 0.025 0.000 0.224 62 S C 0.842 175.404 174.600 -0.064 0.000 0.969 62 S CA -0.102 57.901 58.200 -0.327 0.000 0.927 62 S CB 0.235 63.217 63.200 -0.364 0.000 0.772 62 S HN 0.482 nan 8.310 nan 0.000 0.533 63 A N 2.261 125.059 122.820 -0.036 0.000 3.300 63 A HA 0.567 4.902 4.320 0.025 0.000 0.300 63 A C -2.666 174.936 177.584 0.030 0.000 1.099 63 A CA -1.229 50.813 52.037 0.009 0.000 0.846 63 A CB 0.386 19.380 19.000 -0.011 0.000 1.255 63 A HN 0.316 nan 8.150 nan 0.000 0.519 64 P HA 0.426 nan 4.420 nan 0.000 0.273 64 P C 0.396 177.733 177.300 0.060 0.000 1.250 64 P CA -0.008 63.138 63.100 0.077 0.000 0.793 64 P CB 0.744 32.516 31.700 0.121 0.000 1.011 65 A N 0.755 123.609 122.820 0.057 0.000 2.366 65 A HA 0.353 4.688 4.320 0.025 0.000 0.249 65 A C 1.070 178.684 177.584 0.049 0.000 1.084 65 A CA 0.176 52.240 52.037 0.045 0.000 0.794 65 A CB -0.541 18.483 19.000 0.040 0.000 1.034 65 A HN 0.628 nan 8.150 nan 0.000 0.491 66 T N -1.648 112.930 114.554 0.040 0.000 3.251 66 T HA 0.201 4.566 4.350 0.025 0.000 0.259 66 T C -0.042 174.678 174.700 0.033 0.000 0.998 66 T CA 0.395 62.518 62.100 0.038 0.000 0.905 66 T CB -0.348 68.540 68.868 0.033 0.000 1.067 66 T HN 0.672 nan 8.240 nan 0.000 0.569 67 D N 0.268 120.688 120.400 0.033 0.000 2.424 67 D HA 0.267 4.922 4.640 0.025 0.000 0.220 67 D C 1.501 177.818 176.300 0.029 0.000 1.150 67 D CA -0.102 53.914 54.000 0.028 0.000 0.831 67 D CB -0.459 40.356 40.800 0.025 0.000 0.981 67 D HN 0.449 nan 8.370 nan 0.000 0.500 68 G N -0.221 108.599 108.800 0.033 0.000 2.141 68 G HA2 -0.264 3.711 3.960 0.025 0.000 0.242 68 G HA3 -0.264 3.711 3.960 0.025 0.000 0.242 68 G C 0.303 175.222 174.900 0.032 0.000 0.982 68 G CA 0.190 45.309 45.100 0.031 0.000 0.662 68 G HN 0.407 nan 8.290 nan 0.000 0.527 69 S N 0.022 115.745 115.700 0.039 0.000 2.603 69 S HA 0.614 5.099 4.470 0.025 0.000 0.268 69 S C 1.212 175.845 174.600 0.056 0.000 1.317 69 S CA 0.101 58.327 58.200 0.043 0.000 1.012 69 S CB 1.317 64.545 63.200 0.046 0.000 0.926 69 S HN 1.215 nan 8.310 nan 0.000 0.539 70 G N 0.452 109.286 108.800 0.057 0.000 2.621 70 G HA2 0.423 4.398 3.960 0.025 0.000 0.271 70 G HA3 0.423 4.398 3.960 0.025 0.000 0.271 70 G C -0.730 174.246 174.900 0.127 0.000 1.236 70 G CA -0.417 44.727 45.100 0.074 0.000 0.958 70 G HN 0.569 nan 8.290 nan 0.000 0.512 71 T N 0.719 115.391 114.554 0.197 0.000 2.756 71 T HA 0.562 4.927 4.350 0.025 0.000 0.290 71 T C 0.547 175.378 174.700 0.218 0.000 0.985 71 T CA -0.011 62.230 62.100 0.235 0.000 0.955 71 T CB 1.136 70.215 68.868 0.351 0.000 0.930 71 T HN 0.820 nan 8.240 nan 0.000 0.451 72 A N 3.894 126.817 122.820 0.172 0.000 2.462 72 A HA 0.667 5.002 4.320 0.025 0.000 0.243 72 A C -0.247 177.458 177.584 0.201 0.000 1.076 72 A CA -0.203 51.928 52.037 0.157 0.000 0.773 72 A CB -0.285 18.781 19.000 0.110 0.000 1.010 72 A HN 0.799 nan 8.150 nan 0.000 0.493 73 L N -1.264 120.081 121.223 0.202 0.000 2.892 73 L HA 1.023 5.378 4.340 0.025 0.000 0.269 73 L C -0.206 176.805 176.870 0.234 0.000 1.058 73 L CA -0.044 54.947 54.840 0.251 0.000 0.923 73 L CB 1.019 43.248 42.059 0.282 0.000 1.518 73 L HN 1.404 nan 8.230 nan 0.000 0.402 74 G N -1.351 107.626 108.800 0.294 0.000 2.579 74 G HA2 0.630 4.605 3.960 0.025 0.000 0.292 74 G HA3 0.630 4.605 3.960 0.025 0.000 0.292 74 G C -2.523 172.610 174.900 0.387 0.000 1.484 74 G CA 0.003 45.241 45.100 0.230 0.000 0.813 74 G HN 1.678 nan 8.290 nan 0.000 0.515 75 W N -0.251 121.109 121.300 0.100 0.000 3.146 75 W HA 0.793 5.466 4.660 0.021 0.000 0.319 75 W C -1.099 175.510 176.519 0.149 0.000 1.258 75 W CA -1.174 56.218 57.345 0.078 0.000 1.189 75 W CB 0.990 30.454 29.460 0.007 0.000 1.412 75 W HN 0.626 nan 8.180 nan 0.000 0.567 76 T N 1.764 116.481 114.554 0.272 0.000 2.907 76 T HA 0.699 5.064 4.350 0.025 0.000 0.292 76 T C -1.443 173.334 174.700 0.128 0.000 1.043 76 T CA -0.724 61.445 62.100 0.114 0.000 1.003 76 T CB 1.949 70.833 68.868 0.026 0.000 1.084 76 T HN 0.481 nan 8.240 nan 0.000 0.483 77 V N 1.558 121.431 119.914 -0.068 0.000 2.623 77 V HA 0.738 4.873 4.120 0.025 0.000 0.304 77 V C -0.418 175.310 176.094 -0.610 0.000 1.054 77 V CA -1.001 61.088 62.300 -0.352 0.000 0.882 77 V CB 1.731 33.164 31.823 -0.651 0.000 1.002 77 V HN 1.127 nan 8.190 nan 0.000 0.424 78 A N 3.790 126.343 122.820 -0.445 0.000 2.260 78 A HA 0.602 4.937 4.320 0.025 0.000 0.314 78 A C -0.579 176.780 177.584 -0.375 0.000 1.257 78 A CA -0.484 51.358 52.037 -0.325 0.000 0.871 78 A CB 0.239 19.179 19.000 -0.101 0.000 1.166 78 A HN 0.931 nan 8.150 nan 0.000 0.522 79 W N 2.759 123.996 121.300 -0.105 0.000 1.317 79 W HA 0.299 4.973 4.660 0.024 0.000 0.492 79 W C 0.795 177.337 176.519 0.039 0.000 0.581 79 W CA 0.141 57.346 57.345 -0.234 0.000 2.503 79 W CB -0.043 29.222 29.460 -0.325 0.000 1.157 79 W HN 0.611 nan 8.180 nan 0.000 0.299 80 K N 2.830 123.441 120.400 0.352 0.000 2.507 80 K HA 0.245 4.581 4.320 0.025 0.000 0.251 80 K C -0.548 176.227 176.600 0.292 0.000 0.943 80 K CA -0.560 55.909 56.287 0.303 0.000 0.794 80 K CB 0.970 33.552 32.500 0.137 0.000 1.188 80 K HN 0.175 nan 8.250 nan 0.000 0.428 81 N N 1.700 120.501 118.700 0.168 0.000 3.387 81 N HA 0.208 4.963 4.740 0.025 0.000 0.322 81 N C -0.089 175.340 175.510 -0.135 0.000 1.588 81 N CA -0.661 52.356 53.050 -0.054 0.000 0.778 81 N CB -0.056 38.260 38.487 -0.285 0.000 1.883 81 N HN 0.383 nan 8.380 nan 0.000 0.628 82 N N -1.237 117.258 118.700 -0.341 0.000 2.453 82 N HA -0.007 4.748 4.740 0.025 0.000 0.183 82 N C 0.305 175.487 175.510 -0.546 0.000 1.041 82 N CA 1.040 53.786 53.050 -0.505 0.000 0.900 82 N CB -0.316 37.742 38.487 -0.715 0.000 0.961 82 N HN 0.477 nan 8.380 nan 0.000 0.443 83 Y N -0.196 120.096 120.300 -0.014 0.000 2.522 83 Y HA 0.273 4.838 4.550 0.025 0.000 0.277 83 Y C 0.848 176.767 175.900 0.032 0.000 1.104 83 Y CA -0.174 57.929 58.100 0.005 0.000 1.260 83 Y CB 0.408 38.864 38.460 -0.006 0.000 1.151 83 Y HN -0.038 nan 8.280 nan 0.000 0.539 84 R N -0.554 120.056 120.500 0.183 0.000 2.733 84 R HA 0.502 4.857 4.340 0.025 0.000 0.272 84 R C -1.961 174.418 176.300 0.132 0.000 1.029 84 R CA -0.971 55.218 56.100 0.147 0.000 0.888 84 R CB 1.161 31.562 30.300 0.169 0.000 1.251 84 R HN -0.110 nan 8.270 nan 0.000 0.464 85 N N -0.197 118.515 118.700 0.021 0.000 2.549 85 N HA 0.370 5.125 4.740 0.025 0.000 0.290 85 N C -0.882 174.448 175.510 -0.300 0.000 1.122 85 N CA -0.177 52.805 53.050 -0.113 0.000 0.885 85 N CB 2.293 40.662 38.487 -0.196 0.000 1.455 85 N HN 0.757 nan 8.380 nan 0.000 0.521 86 A N 2.107 124.848 122.820 -0.132 0.000 2.275 86 A HA 0.144 4.479 4.320 0.025 0.000 0.212 86 A C 0.016 177.572 177.584 -0.047 0.000 1.201 86 A CA 0.225 52.204 52.037 -0.098 0.000 0.843 86 A CB -0.508 18.467 19.000 -0.042 0.000 0.873 86 A HN 0.803 nan 8.150 nan 0.000 0.492 87 H N 0.347 119.472 119.070 0.092 0.000 2.677 87 H HA -0.144 4.428 4.556 0.025 0.000 0.321 87 H C 0.129 175.493 175.328 0.061 0.000 1.171 87 H CA 0.866 56.952 56.048 0.064 0.000 1.139 87 H CB -2.129 27.654 29.762 0.036 0.000 1.515 87 H HN 0.859 nan 8.280 nan 0.000 0.423 88 S N -1.762 114.046 115.700 0.179 0.000 2.611 88 S HA 0.918 5.403 4.470 0.025 0.000 0.268 88 S C -0.842 173.891 174.600 0.220 0.000 1.156 88 S CA -0.448 57.853 58.200 0.169 0.000 0.817 88 S CB 2.996 66.273 63.200 0.128 0.000 1.122 88 S HN 1.027 nan 8.310 nan 0.000 0.466 89 A N 0.532 123.439 122.820 0.146 0.000 2.549 89 A HA 0.865 5.200 4.320 0.025 0.000 0.297 89 A C -0.641 176.928 177.584 -0.024 0.000 1.061 89 A CA -0.712 51.317 52.037 -0.013 0.000 0.690 89 A CB 1.660 20.618 19.000 -0.069 0.000 1.287 89 A HN 0.909 nan 8.150 nan 0.000 0.402 90 T N 1.596 116.051 114.554 -0.165 0.000 2.887 90 T HA 0.779 5.144 4.350 0.025 0.000 0.288 90 T C -0.265 174.143 174.700 -0.486 0.000 1.021 90 T CA -0.072 61.805 62.100 -0.372 0.000 1.000 90 T CB 1.622 70.084 68.868 -0.677 0.000 1.034 90 T HN 1.135 nan 8.240 nan 0.000 0.467 91 T N -0.209 114.050 114.554 -0.492 0.000 2.848 91 T HA 0.627 4.992 4.350 0.025 0.000 0.285 91 T C -1.208 173.214 174.700 -0.463 0.000 0.995 91 T CA -0.851 61.042 62.100 -0.345 0.000 0.970 91 T CB 1.152 69.919 68.868 -0.169 0.000 0.976 91 T HN 0.530 nan 8.240 nan 0.000 0.441 92 W N 1.720 122.635 121.300 -0.643 0.000 2.573 92 W HA 0.624 5.297 4.660 0.022 0.000 0.326 92 W C 0.046 176.270 176.519 -0.491 0.000 1.049 92 W CA -0.820 56.129 57.345 -0.660 0.000 1.220 92 W CB 2.287 30.861 29.460 -1.477 0.000 1.373 92 W HN 0.761 nan 8.180 nan 0.000 0.507 93 S N 1.767 117.445 115.700 -0.036 0.000 2.557 93 S HA 0.881 5.366 4.470 0.025 0.000 0.291 93 S C -0.250 174.390 174.600 0.066 0.000 1.116 93 S CA 0.061 58.266 58.200 0.009 0.000 0.992 93 S CB 1.516 64.717 63.200 0.002 0.000 1.028 93 S HN 0.782 nan 8.310 nan 0.000 0.484 94 G N 2.672 111.535 108.800 0.105 0.000 2.450 94 G HA2 0.526 4.501 3.960 0.025 0.000 0.273 94 G HA3 0.526 4.501 3.960 0.025 0.000 0.273 94 G C -2.104 172.884 174.900 0.148 0.000 1.221 94 G CA -0.527 44.651 45.100 0.130 0.000 0.900 94 G HN 0.964 nan 8.290 nan 0.000 0.483 95 Q N -1.262 118.631 119.800 0.155 0.000 2.340 95 Q HA 0.612 4.967 4.340 0.025 0.000 0.276 95 Q C -1.960 174.144 176.000 0.174 0.000 1.048 95 Q CA -1.048 54.853 55.803 0.163 0.000 0.832 95 Q CB 2.638 31.450 28.738 0.124 0.000 1.373 95 Q HN 0.752 nan 8.270 nan 0.000 0.409 96 Y N 1.817 122.154 120.300 0.062 0.000 2.313 96 Y HA 0.539 5.106 4.550 0.028 0.000 0.332 96 Y C -1.404 174.541 175.900 0.076 0.000 1.071 96 Y CA -0.518 57.602 58.100 0.033 0.000 1.169 96 Y CB 1.342 39.804 38.460 0.004 0.000 1.192 96 Y HN 0.505 nan 8.280 nan 0.000 0.487 97 V N 7.622 127.205 119.914 -0.551 0.000 2.380 97 V HA 0.468 4.603 4.120 0.025 0.000 0.286 97 V C 0.651 176.350 176.094 -0.658 0.000 1.015 97 V CA -0.469 61.567 62.300 -0.439 0.000 0.834 97 V CB 0.821 32.557 31.823 -0.146 0.000 1.009 97 V HN 1.090 nan 8.190 nan 0.000 0.428 98 G N 2.715 111.121 108.800 -0.657 0.000 2.611 98 G HA2 0.668 4.643 3.960 0.025 0.000 0.273 98 G HA3 0.668 4.643 3.960 0.025 0.000 0.273 98 G C 0.340 175.181 174.900 -0.098 0.000 1.305 98 G CA 0.436 45.336 45.100 -0.333 0.000 1.010 98 G HN 1.559 nan 8.290 nan 0.000 0.509 99 G N -2.627 106.175 108.800 0.004 0.000 2.343 99 G HA2 0.438 4.413 3.960 0.025 0.000 0.562 99 G HA3 0.438 4.413 3.960 0.025 0.000 0.562 99 G C 0.855 175.777 174.900 0.037 0.000 1.269 99 G CA 0.500 45.611 45.100 0.019 0.000 1.011 99 G HN 1.615 nan 8.290 nan 0.000 0.498 100 A N -0.287 122.551 122.820 0.030 0.000 1.883 100 A HA 0.234 4.570 4.320 0.025 0.000 0.217 100 A C 1.385 178.989 177.584 0.034 0.000 1.186 100 A CA 2.486 54.541 52.037 0.028 0.000 0.624 100 A CB -0.529 18.485 19.000 0.022 0.000 0.822 100 A HN 1.679 nan 8.150 nan 0.000 0.444 101 E N -0.363 119.862 120.200 0.042 0.000 2.916 101 E HA 0.640 5.005 4.350 0.025 0.000 0.217 101 E C -0.258 176.397 176.600 0.091 0.000 1.100 101 E CA -0.326 56.110 56.400 0.061 0.000 0.891 101 E CB 0.595 30.330 29.700 0.058 0.000 1.311 101 E HN 0.386 nan 8.360 nan 0.000 0.421 102 A N 3.456 126.349 122.820 0.122 0.000 2.466 102 A HA 0.460 4.796 4.320 0.025 0.000 0.238 102 A C -0.007 177.792 177.584 0.358 0.000 1.074 102 A CA -0.102 52.048 52.037 0.188 0.000 0.774 102 A CB 0.413 19.596 19.000 0.305 0.000 1.015 102 A HN 0.706 nan 8.150 nan 0.000 0.498 103 R N -0.123 120.540 120.500 0.272 0.000 2.739 103 R HA 0.594 4.949 4.340 0.025 0.000 0.271 103 R C -1.635 174.749 176.300 0.141 0.000 1.010 103 R CA -0.695 55.595 56.100 0.316 0.000 0.897 103 R CB 1.943 32.361 30.300 0.196 0.000 1.236 103 R HN 0.655 nan 8.270 nan 0.000 0.466 104 I N 2.094 122.751 120.570 0.144 0.000 2.439 104 I HA 0.299 4.484 4.170 0.025 0.000 0.283 104 I C -0.859 175.419 176.117 0.267 0.000 1.023 104 I CA -0.866 60.501 61.300 0.112 0.000 1.100 104 I CB 1.638 39.585 38.000 -0.089 0.000 1.238 104 I HN 0.300 nan 8.210 nan 0.000 0.445 105 N N 5.158 123.985 118.700 0.211 0.000 2.426 105 N HA 0.481 5.236 4.740 0.025 0.000 0.275 105 N C -0.262 175.388 175.510 0.234 0.000 1.019 105 N CA -0.201 52.977 53.050 0.214 0.000 0.941 105 N CB 2.132 40.704 38.487 0.140 0.000 1.123 105 N HN 0.669 nan 8.380 nan 0.000 0.486 106 T N -1.110 113.618 114.554 0.290 0.000 2.865 106 T HA 0.536 4.901 4.350 0.025 0.000 0.294 106 T C -0.674 174.171 174.700 0.240 0.000 1.119 106 T CA -0.820 61.449 62.100 0.282 0.000 1.007 106 T CB 2.317 71.440 68.868 0.426 0.000 1.225 106 T HN 0.319 nan 8.240 nan 0.000 0.515 107 Q N 0.454 120.343 119.800 0.149 0.000 2.375 107 Q HA 0.658 5.013 4.340 0.025 0.000 0.271 107 Q C -1.560 174.434 176.000 -0.011 0.000 1.074 107 Q CA -0.863 54.937 55.803 -0.004 0.000 0.808 107 Q CB 1.862 30.567 28.738 -0.053 0.000 1.327 107 Q HN 0.815 nan 8.270 nan 0.000 0.441 108 W N 3.536 124.733 121.300 -0.173 0.000 2.962 108 W HA 0.742 5.414 4.660 0.020 0.000 0.341 108 W C -2.043 174.282 176.519 -0.323 0.000 1.155 108 W CA -1.092 56.002 57.345 -0.417 0.000 1.165 108 W CB 0.734 29.683 29.460 -0.851 0.000 1.435 108 W HN 0.434 nan 8.180 nan 0.000 0.546 109 L N 3.471 124.729 121.223 0.059 0.000 2.381 109 L HA 0.530 4.886 4.340 0.025 0.000 0.274 109 L C -0.697 176.201 176.870 0.047 0.000 0.988 109 L CA -0.978 53.888 54.840 0.043 0.000 0.824 109 L CB 2.269 44.296 42.059 -0.053 0.000 1.263 109 L HN 0.449 nan 8.230 nan 0.000 0.410 110 L N 3.055 124.355 121.223 0.128 0.000 2.319 110 L HA 0.581 4.936 4.340 0.025 0.000 0.281 110 L C -0.857 176.019 176.870 0.008 0.000 1.005 110 L CA 0.032 54.883 54.840 0.017 0.000 0.828 110 L CB 1.700 43.752 42.059 -0.012 0.000 1.227 110 L HN 0.577 nan 8.230 nan 0.000 0.415 111 T N 2.616 117.166 114.554 -0.006 0.000 2.797 111 T HA 0.425 4.790 4.350 0.025 0.000 0.279 111 T C -0.224 174.478 174.700 0.003 0.000 0.991 111 T CA -0.340 61.753 62.100 -0.011 0.000 0.979 111 T CB 1.646 70.504 68.868 -0.017 0.000 0.943 111 T HN 0.582 nan 8.240 nan 0.000 0.444 112 S N 1.339 117.032 115.700 -0.012 0.000 2.608 112 S HA 0.659 5.144 4.470 0.025 0.000 0.291 112 S C 0.687 175.289 174.600 0.003 0.000 1.146 112 S CA -0.891 57.313 58.200 0.006 0.000 1.043 112 S CB 1.391 64.582 63.200 -0.016 0.000 1.037 112 S HN 0.899 nan 8.310 nan 0.000 0.520 113 G N 1.830 110.647 108.800 0.029 0.000 2.364 113 G HA2 0.468 4.443 3.960 0.025 0.000 0.267 113 G HA3 0.468 4.443 3.960 0.025 0.000 0.267 113 G C 0.067 174.956 174.900 -0.018 0.000 1.233 113 G CA -0.234 44.868 45.100 0.004 0.000 0.885 113 G HN 0.702 nan 8.290 nan 0.000 0.490 114 T N -0.924 113.612 114.554 -0.030 0.000 2.864 114 T HA 0.757 5.122 4.350 0.025 0.000 0.289 114 T C 0.572 175.255 174.700 -0.029 0.000 1.082 114 T CA -0.117 61.960 62.100 -0.038 0.000 1.009 114 T CB 1.539 70.370 68.868 -0.061 0.000 1.234 114 T HN 0.768 nan 8.240 nan 0.000 0.526 115 T N -0.861 113.679 114.554 -0.023 0.000 2.770 115 T HA 0.401 4.767 4.350 0.025 0.000 0.281 115 T C 1.002 175.705 174.700 0.004 0.000 0.981 115 T CA -0.219 61.875 62.100 -0.009 0.000 0.955 115 T CB 0.416 69.282 68.868 -0.002 0.000 1.060 115 T HN 0.620 nan 8.240 nan 0.000 0.531 116 E N 0.471 120.681 120.200 0.017 0.000 2.106 116 E HA 0.062 4.428 4.350 0.025 0.000 0.192 116 E C 2.357 178.996 176.600 0.065 0.000 0.984 116 E CA 1.543 57.964 56.400 0.035 0.000 0.806 116 E CB -0.941 28.778 29.700 0.032 0.000 0.750 116 E HN 0.774 nan 8.360 nan 0.000 0.458 117 A N 0.767 123.627 122.820 0.067 0.000 2.076 117 A HA -0.161 4.174 4.320 0.025 0.000 0.220 117 A C 1.402 179.084 177.584 0.162 0.000 1.160 117 A CA 1.506 53.609 52.037 0.109 0.000 0.653 117 A CB -0.209 18.839 19.000 0.079 0.000 0.801 117 A HN 0.146 nan 8.150 nan 0.000 0.455 118 N N -1.035 117.701 118.700 0.061 0.000 2.184 118 N HA 0.230 4.985 4.740 0.025 0.000 0.206 118 N C 1.395 176.805 175.510 -0.167 0.000 1.151 118 N CA 0.740 53.745 53.050 -0.075 0.000 0.878 118 N CB 0.142 38.570 38.487 -0.097 0.000 1.014 118 N HN 0.382 nan 8.380 nan 0.000 0.512 119 A N 1.496 124.302 122.820 -0.022 0.000 2.024 119 A HA -0.145 4.190 4.320 0.025 0.000 0.220 119 A C 1.895 179.473 177.584 -0.010 0.000 1.164 119 A CA 0.985 53.011 52.037 -0.017 0.000 0.643 119 A CB -0.977 18.043 19.000 0.033 0.000 0.806 119 A HN 0.643 nan 8.150 nan 0.000 0.451 120 W N 1.073 122.370 121.300 -0.005 0.000 2.425 120 W HA -0.065 4.610 4.660 0.025 0.000 0.277 120 W C 0.788 177.303 176.519 -0.007 0.000 1.231 120 W CA 1.201 58.541 57.345 -0.007 0.000 1.248 120 W CB -0.372 29.083 29.460 -0.007 0.000 1.117 120 W HN 0.481 nan 8.180 nan 0.000 0.568 121 K N 1.477 121.345 120.400 -0.887 0.000 3.010 121 K HA 0.277 4.612 4.320 0.025 0.000 0.211 121 K C 0.945 177.287 176.600 -0.431 0.000 1.146 121 K CA 0.472 56.248 56.287 -0.851 0.000 1.070 121 K CB 0.052 31.689 32.500 -1.440 0.000 0.908 121 K HN -0.031 nan 8.250 nan 0.000 0.463 122 S N -0.529 115.018 115.700 -0.255 0.000 2.501 122 S HA 0.024 4.509 4.470 0.025 0.000 0.220 122 S C 0.433 174.975 174.600 -0.098 0.000 0.997 122 S CA 0.010 58.119 58.200 -0.151 0.000 0.919 122 S CB -0.030 63.113 63.200 -0.095 0.000 0.778 122 S HN 0.248 nan 8.310 nan 0.000 0.523 123 T N 2.667 117.169 114.554 -0.087 0.000 2.809 123 T HA 0.605 4.970 4.350 0.025 0.000 0.284 123 T C -0.656 174.020 174.700 -0.041 0.000 0.992 123 T CA -0.596 61.475 62.100 -0.048 0.000 0.957 123 T CB 1.527 70.373 68.868 -0.036 0.000 0.942 123 T HN 0.185 nan 8.240 nan 0.000 0.439 124 L N 2.768 123.992 121.223 0.001 0.000 2.360 124 L HA 0.806 5.161 4.340 0.025 0.000 0.271 124 L C -0.220 176.629 176.870 -0.034 0.000 1.057 124 L CA -1.079 53.773 54.840 0.020 0.000 0.803 124 L CB 1.669 43.805 42.059 0.129 0.000 1.207 124 L HN 0.334 nan 8.230 nan 0.000 0.445 125 V N 1.296 121.075 119.914 -0.225 0.000 2.735 125 V HA 0.971 5.106 4.120 0.025 0.000 0.310 125 V C -0.158 175.363 176.094 -0.955 0.000 1.061 125 V CA 0.105 62.103 62.300 -0.503 0.000 0.913 125 V CB 1.834 33.478 31.823 -0.299 0.000 1.005 125 V HN 0.881 nan 8.190 nan 0.000 0.428 126 G N 3.820 111.614 108.800 -1.677 0.000 2.706 126 G HA2 0.698 4.673 3.960 0.025 0.000 0.307 126 G HA3 0.698 4.673 3.960 0.025 0.000 0.307 126 G C -1.592 172.559 174.900 -1.248 0.000 1.307 126 G CA -0.188 43.936 45.100 -1.626 0.000 0.790 126 G HN 1.504 nan 8.290 nan 0.000 0.503 127 H N -1.602 117.076 119.070 -0.654 0.000 2.974 127 H HA 0.786 5.354 4.556 0.019 0.000 0.366 127 H C -2.030 173.419 175.328 0.202 0.000 1.155 127 H CA -0.933 55.008 56.048 -0.179 0.000 1.186 127 H CB 2.604 32.295 29.762 -0.119 0.000 1.799 127 H HN 0.313 nan 8.280 nan 0.000 0.541 128 D N 1.640 122.251 120.400 0.352 0.000 2.780 128 D HA 0.381 5.036 4.640 0.025 0.000 0.242 128 D C -0.751 175.639 176.300 0.149 0.000 1.135 128 D CA -0.485 53.650 54.000 0.226 0.000 0.859 128 D CB 2.477 43.457 40.800 0.299 0.000 1.530 128 D HN 0.651 nan 8.370 nan 0.000 0.493 129 T N 1.858 116.415 114.554 0.004 0.000 2.786 129 T HA 0.487 4.853 4.350 0.025 0.000 0.283 129 T C -0.509 174.176 174.700 -0.025 0.000 0.992 129 T CA -0.425 61.731 62.100 0.093 0.000 0.954 129 T CB 0.258 69.210 68.868 0.140 0.000 0.934 129 T HN 0.056 nan 8.240 nan 0.000 0.440 130 F N 2.417 122.516 119.950 0.248 0.000 2.450 130 F HA 0.657 5.203 4.527 0.031 0.000 0.332 130 F C 1.116 177.208 175.800 0.486 0.000 1.093 130 F CA -0.597 57.605 58.000 0.337 0.000 1.003 130 F CB 1.911 41.066 39.000 0.258 0.000 1.151 130 F HN 0.546 nan 8.300 nan 0.000 0.474 131 T N -1.483 113.524 114.554 0.754 0.000 2.841 131 T HA 0.382 4.748 4.350 0.025 0.000 0.296 131 T C 0.149 175.152 174.700 0.506 0.000 1.166 131 T CA -1.019 61.459 62.100 0.631 0.000 1.007 131 T CB 1.939 71.015 68.868 0.347 0.000 1.253 131 T HN 0.587 nan 8.240 nan 0.000 0.511 132 K N 0.419 120.907 120.400 0.147 0.000 2.487 132 K HA 0.273 4.609 4.320 0.025 0.000 0.192 132 K C 0.498 177.187 176.600 0.149 0.000 1.027 132 K CA 0.052 56.301 56.287 -0.064 0.000 1.054 132 K CB -0.062 32.240 32.500 -0.329 0.000 0.824 132 K HN 0.438 nan 8.250 nan 0.000 0.510 133 V N 0.000 120.018 119.914 0.174 0.000 2.409 133 V HA 0.000 4.135 4.120 0.025 0.000 0.244 133 V CA 0.000 62.320 62.300 0.033 0.000 1.235 133 V CB 0.000 31.833 31.823 0.017 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556