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 2iab_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTPPARTAKQ RIQDTLNRLE LDVDAWVSTA GADGGAPYLV PLSYLWDGET DATA SEQUENCE FLVATPAASP TGRNLSETGR VRLGIGPTRD LVLVEGTALP LEPAGLPDGV DATA SEQUENCE GDTFAEKTGF DPRRLTTSYL YFRISPRRVQ AWREANELSG RELXRDGEWL DATA SEQUENCE VTD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.106 62.100 0.010 0.000 1.349 2 T CB 0.000 68.873 68.868 0.009 0.000 0.612 3 T N 3.872 118.435 114.554 0.014 0.000 2.754 3 T HA 0.579 4.930 4.350 0.000 0.000 0.282 3 T C -1.661 173.050 174.700 0.019 0.000 0.923 3 T CA -0.740 61.372 62.100 0.019 0.000 1.164 3 T CB -1.140 nan 68.868 nan 0.000 0.873 3 T HN 0.528 nan 8.240 nan 0.000 0.537 4 P HA 0.320 nan 4.420 nan 0.000 0.272 4 P C -2.222 175.092 177.300 0.022 0.000 1.223 4 P CA -1.187 61.925 63.100 0.019 0.000 0.784 4 P CB -0.045 31.666 31.700 0.018 0.000 0.923 5 P HA 0.022 nan 4.420 nan 0.000 0.267 5 P C -0.520 176.796 177.300 0.027 0.000 1.201 5 P CA -0.082 63.030 63.100 0.021 0.000 0.775 5 P CB 0.279 31.989 31.700 0.017 0.000 0.854 6 A N 3.926 126.765 122.820 0.030 0.000 2.567 6 A HA -0.003 4.317 4.320 0.000 0.000 0.240 6 A C 0.659 178.265 177.584 0.035 0.000 1.053 6 A CA 0.076 52.136 52.037 0.038 0.000 0.755 6 A CB -0.425 18.596 19.000 0.035 0.000 0.978 6 A HN 0.471 nan 8.150 nan 0.000 0.507 7 R N 1.374 121.899 120.500 0.043 0.000 2.543 7 R HA 0.305 4.645 4.340 0.000 0.000 0.277 7 R C 1.033 177.355 176.300 0.038 0.000 1.074 7 R CA 0.471 56.593 56.100 0.037 0.000 1.076 7 R CB 0.434 30.758 30.300 0.041 0.000 0.993 7 R HN 0.878 nan 8.270 nan 0.000 0.459 8 T N -0.423 114.148 114.554 0.029 0.000 2.795 8 T HA 0.065 4.415 4.350 0.000 0.000 0.314 8 T C 1.465 176.187 174.700 0.036 0.000 1.069 8 T CA -0.111 62.006 62.100 0.029 0.000 1.071 8 T CB 1.141 70.022 68.868 0.021 0.000 0.988 8 T HN 0.628 nan 8.240 nan 0.000 0.543 9 A N 1.591 124.436 122.820 0.041 0.000 1.877 9 A HA -0.066 4.254 4.320 0.000 0.000 0.216 9 A C 2.416 180.024 177.584 0.040 0.000 1.186 9 A CA 2.006 54.076 52.037 0.056 0.000 0.620 9 A CB -1.000 18.039 19.000 0.064 0.000 0.822 9 A HN 1.002 nan 8.150 nan 0.000 0.443 10 K N -0.580 119.834 120.400 0.022 0.000 2.032 10 K HA -0.241 4.079 4.320 0.000 0.000 0.209 10 K C 2.332 178.921 176.600 -0.019 0.000 1.048 10 K CA 1.895 58.180 56.287 -0.003 0.000 0.927 10 K CB -0.222 32.277 32.500 -0.002 0.000 0.712 10 K HN 0.664 nan 8.250 nan 0.000 0.441 11 Q N -0.127 119.671 119.800 -0.004 0.000 2.020 11 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 11 Q C 2.253 178.250 176.000 -0.006 0.000 0.982 11 Q CA 1.551 57.351 55.803 -0.005 0.000 0.838 11 Q CB -0.097 28.646 28.738 0.008 0.000 0.899 11 Q HN 0.266 nan 8.270 nan 0.000 0.423 12 R N 0.198 120.706 120.500 0.015 0.000 2.105 12 R HA -0.127 4.213 4.340 0.000 0.000 0.239 12 R C 2.244 178.545 176.300 0.001 0.000 1.135 12 R CA 1.187 57.306 56.100 0.031 0.000 0.967 12 R CB -0.319 30.026 30.300 0.074 0.000 0.861 12 R HN 0.309 nan 8.270 nan 0.000 0.442 13 I N 0.336 120.882 120.570 -0.040 0.000 2.202 13 I HA -0.272 3.898 4.170 0.000 0.000 0.242 13 I C 2.641 178.619 176.117 -0.231 0.000 1.091 13 I CA 1.086 62.279 61.300 -0.178 0.000 1.368 13 I CB -0.193 37.654 38.000 -0.256 0.000 1.058 13 I HN 0.092 nan 8.210 nan 0.000 0.410 14 Q N 1.127 120.836 119.800 -0.151 0.000 2.096 14 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 14 Q C 1.661 177.616 176.000 -0.074 0.000 0.982 14 Q CA 1.967 57.701 55.803 -0.115 0.000 0.850 14 Q CB -0.276 28.420 28.738 -0.071 0.000 0.901 14 Q HN 0.404 nan 8.270 nan 0.000 0.422 15 D N -1.153 119.218 120.400 -0.047 0.000 2.117 15 D HA -0.114 4.526 4.640 0.000 0.000 0.197 15 D C 1.696 177.981 176.300 -0.025 0.000 0.987 15 D CA 1.769 55.755 54.000 -0.022 0.000 0.829 15 D CB -0.409 40.389 40.800 -0.004 0.000 0.961 15 D HN 0.302 nan 8.370 nan 0.000 0.460 16 T N 1.117 115.650 114.554 -0.035 0.000 2.708 16 T HA -0.065 4.285 4.350 0.000 0.000 0.266 16 T C 2.228 176.884 174.700 -0.073 0.000 1.037 16 T CA 0.541 62.625 62.100 -0.027 0.000 1.146 16 T CB -0.310 68.577 68.868 0.032 0.000 0.865 16 T HN 0.118 nan 8.240 nan 0.000 0.435 17 L N 1.210 122.364 121.223 -0.116 0.000 2.042 17 L HA -0.162 4.178 4.340 0.000 0.000 0.210 17 L C 2.565 179.441 176.870 0.011 0.000 1.076 17 L CA 1.097 55.902 54.840 -0.058 0.000 0.749 17 L CB -0.703 41.322 42.059 -0.058 0.000 0.893 17 L HN 0.228 nan 8.230 nan 0.000 0.432 18 N N 0.052 118.753 118.700 0.001 0.000 2.120 18 N HA -0.211 4.529 4.740 0.000 0.000 0.188 18 N C 1.906 177.438 175.510 0.036 0.000 1.024 18 N CA 1.125 54.192 53.050 0.027 0.000 0.852 18 N CB -0.367 38.127 38.487 0.012 0.000 1.003 18 N HN 0.201 nan 8.380 nan 0.000 0.424 19 R N 1.351 121.862 120.500 0.017 0.000 2.081 19 R HA 0.086 4.426 4.340 0.000 0.000 0.235 19 R C 2.069 178.412 176.300 0.072 0.000 1.131 19 R CA 0.986 57.107 56.100 0.035 0.000 0.960 19 R CB -0.730 29.581 30.300 0.017 0.000 0.856 19 R HN 0.215 nan 8.270 nan 0.000 0.436 20 L N 0.437 121.656 121.223 -0.005 0.000 2.083 20 L HA -0.114 4.226 4.340 0.000 0.000 0.209 20 L C 2.196 179.197 176.870 0.218 0.000 1.083 20 L CA 1.304 56.125 54.840 -0.032 0.000 0.752 20 L CB -0.516 41.088 42.059 -0.759 0.000 0.899 20 L HN 0.250 nan 8.230 nan 0.000 0.433 21 E N -0.096 120.228 120.200 0.206 0.000 2.208 21 E HA -0.156 4.194 4.350 0.000 0.000 0.193 21 E C 2.089 178.769 176.600 0.133 0.000 0.988 21 E CA 0.889 57.436 56.400 0.244 0.000 0.828 21 E CB 0.036 29.853 29.700 0.195 0.000 0.763 21 E HN 0.315 nan 8.360 nan 0.000 0.478 22 L N 1.169 122.453 121.223 0.102 0.000 2.130 22 L HA 0.044 4.384 4.340 0.000 0.000 0.200 22 L C 0.185 177.073 176.870 0.030 0.000 1.075 22 L CA 1.047 55.919 54.840 0.053 0.000 0.768 22 L CB -0.048 42.038 42.059 0.045 0.000 0.933 22 L HN -0.201 nan 8.230 nan 0.000 0.451 23 D N -1.191 119.258 120.400 0.082 0.000 2.382 23 D HA 0.106 4.746 4.640 0.000 0.000 0.240 23 D C 1.116 177.333 176.300 -0.138 0.000 1.146 23 D CA 0.325 54.364 54.000 0.064 0.000 0.897 23 D CB 1.496 42.414 40.800 0.196 0.000 1.197 23 D HN -0.051 nan 8.370 nan 0.000 0.432 24 V N 0.875 120.694 119.914 -0.158 0.000 2.795 24 V HA 0.042 4.162 4.120 0.000 0.000 0.243 24 V C 0.256 176.180 176.094 -0.283 0.000 1.069 24 V CA 0.866 62.982 62.300 -0.307 0.000 1.089 24 V CB -0.065 31.663 31.823 -0.160 0.000 0.756 24 V HN 0.464 nan 8.190 nan 0.000 0.471 25 D N 0.044 120.437 120.400 -0.012 0.000 2.269 25 D HA 0.714 5.354 4.640 0.000 0.000 0.244 25 D C -0.353 176.121 176.300 0.290 0.000 0.992 25 D CA 0.064 54.127 54.000 0.105 0.000 0.894 25 D CB 2.371 43.139 40.800 -0.054 0.000 1.248 25 D HN 0.261 nan 8.370 nan 0.000 0.468 26 A N 0.849 123.802 122.820 0.221 0.000 2.435 26 A HA 0.544 4.864 4.320 0.000 0.000 0.304 26 A C -1.539 176.020 177.584 -0.042 0.000 1.064 26 A CA -0.842 51.245 52.037 0.085 0.000 0.727 26 A CB 0.849 19.844 19.000 -0.008 0.000 1.284 26 A HN 0.499 nan 8.150 nan 0.000 0.415 27 W N 1.666 122.962 121.300 -0.006 0.000 2.356 27 W HA 0.466 5.126 4.660 0.000 0.000 0.311 27 W C -0.284 176.209 176.519 -0.043 0.000 1.328 27 W CA 0.124 57.455 57.345 -0.022 0.000 1.251 27 W CB 1.228 30.663 29.460 -0.042 0.000 1.280 27 W HN 0.359 nan 8.180 nan 0.000 0.524 28 V N 4.196 124.211 119.914 0.170 0.000 2.334 28 V HA 0.271 4.391 4.120 0.000 0.000 0.281 28 V C -0.031 176.128 176.094 0.109 0.000 1.016 28 V CA -0.795 61.559 62.300 0.090 0.000 0.832 28 V CB 1.168 33.033 31.823 0.070 0.000 0.999 28 V HN 0.466 nan 8.190 nan 0.000 0.439 29 S N 4.253 119.994 115.700 0.067 0.000 2.437 29 S HA 0.797 5.267 4.470 0.000 0.000 0.305 29 S C -0.005 174.619 174.600 0.040 0.000 1.109 29 S CA -0.224 58.012 58.200 0.060 0.000 1.099 29 S CB 0.975 64.194 63.200 0.031 0.000 1.004 29 S HN 1.006 nan 8.310 nan 0.000 0.475 30 T N 1.258 115.855 114.554 0.071 0.000 2.838 30 T HA 0.905 5.255 4.350 0.000 0.000 0.292 30 T C -0.780 173.956 174.700 0.060 0.000 1.113 30 T CA -0.828 61.297 62.100 0.043 0.000 1.008 30 T CB 1.474 70.350 68.868 0.014 0.000 1.259 30 T HN 0.944 nan 8.240 nan 0.000 0.520 31 A N 0.036 122.871 122.820 0.025 0.000 2.486 31 A HA 0.872 5.192 4.320 0.000 0.000 0.300 31 A C 0.290 177.875 177.584 0.002 0.000 1.048 31 A CA -0.461 51.592 52.037 0.026 0.000 0.696 31 A CB 1.208 20.217 19.000 0.015 0.000 1.278 31 A HN 1.443 nan 8.150 nan 0.000 0.405 32 G N -0.114 108.689 108.800 0.005 0.000 2.614 32 G HA2 0.508 4.468 3.960 0.000 0.000 0.239 32 G HA3 0.508 4.468 3.960 0.000 0.000 0.239 32 G C 1.074 175.968 174.900 -0.009 0.000 1.240 32 G CA 0.284 45.377 45.100 -0.012 0.000 0.842 32 G HN 1.707 nan 8.290 nan 0.000 0.584 33 A N 0.159 122.972 122.820 -0.013 0.000 2.015 33 A HA 0.018 4.338 4.320 0.000 0.000 0.219 33 A C 1.653 179.235 177.584 -0.004 0.000 1.163 33 A CA 1.595 53.627 52.037 -0.008 0.000 0.646 33 A CB 0.003 18.998 19.000 -0.009 0.000 0.806 33 A HN 0.526 nan 8.150 nan 0.000 0.448 34 D N -0.622 119.776 120.400 -0.004 0.000 2.339 34 D HA 0.350 4.990 4.640 0.000 0.000 0.217 34 D C 0.865 177.166 176.300 0.001 0.000 1.050 34 D CA 1.173 55.172 54.000 -0.001 0.000 0.856 34 D CB 0.168 40.967 40.800 -0.002 0.000 0.922 34 D HN 0.578 nan 8.370 nan 0.000 0.518 35 G N -0.079 108.723 108.800 0.002 0.000 2.712 35 G HA2 0.147 4.107 3.960 0.000 0.000 0.686 35 G HA3 0.147 4.107 3.960 0.000 0.000 0.686 35 G C 0.651 175.555 174.900 0.006 0.000 1.181 35 G CA -0.286 44.816 45.100 0.003 0.000 0.762 35 G HN 0.493 nan 8.290 nan 0.000 0.641 36 G N -0.697 108.106 108.800 0.006 0.000 2.422 36 G HA2 0.275 4.235 3.960 0.000 0.000 0.301 36 G HA3 0.275 4.235 3.960 0.000 0.000 0.301 36 G C 0.759 175.668 174.900 0.015 0.000 0.981 36 G CA 1.443 46.548 45.100 0.008 0.000 0.994 36 G HN 2.531 nan 8.290 nan 0.000 0.514 37 A N 0.642 123.475 122.820 0.021 0.000 2.978 37 A HA 0.726 5.046 4.320 0.000 0.000 0.341 37 A C -1.475 176.145 177.584 0.059 0.000 1.105 37 A CA -1.013 51.046 52.037 0.037 0.000 0.819 37 A CB 1.422 20.440 19.000 0.030 0.000 1.080 37 A HN 0.300 nan 8.150 nan 0.000 0.476 38 P HA 0.320 nan 4.420 nan 0.000 0.274 38 P C -1.232 176.151 177.300 0.138 0.000 1.231 38 P CA 0.059 63.200 63.100 0.068 0.000 0.790 38 P CB 0.861 32.575 31.700 0.024 0.000 0.951 39 Y N 1.520 121.820 120.300 -0.001 0.000 2.479 39 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 39 Y C -1.570 174.347 175.900 0.028 0.000 1.055 39 Y CA -1.062 57.044 58.100 0.009 0.000 1.023 39 Y CB 1.849 40.307 38.460 -0.002 0.000 1.287 39 Y HN 0.289 nan 8.280 nan 0.000 0.447 40 L N 6.574 127.575 121.223 -0.369 0.000 2.464 40 L HA 0.898 5.238 4.340 0.000 0.000 0.266 40 L C -2.062 174.727 176.870 -0.136 0.000 0.965 40 L CA -0.720 54.056 54.840 -0.105 0.000 0.833 40 L CB 1.912 43.955 42.059 -0.028 0.000 1.296 40 L HN 0.534 nan 8.230 nan 0.000 0.405 41 V N 6.060 126.020 119.914 0.077 0.000 3.077 41 V HA 0.712 4.832 4.120 0.000 0.000 0.299 41 V C -2.687 173.396 176.094 -0.019 0.000 1.276 41 V CA -1.495 60.832 62.300 0.045 0.000 0.993 41 V CB 3.111 34.980 31.823 0.077 0.000 1.076 41 V HN 0.729 nan 8.190 nan 0.000 0.434 42 P HA 0.510 nan 4.420 nan 0.000 0.280 42 P C -1.188 176.025 177.300 -0.144 0.000 1.244 42 P CA -0.025 62.839 63.100 -0.394 0.000 0.784 42 P CB 0.694 31.928 31.700 -0.777 0.000 0.913 43 L N 0.988 122.193 121.223 -0.030 0.000 2.309 43 L HA 0.461 4.801 4.340 0.000 0.000 0.261 43 L C 0.415 177.378 176.870 0.156 0.000 1.021 43 L CA -0.936 53.958 54.840 0.089 0.000 0.823 43 L CB 1.995 44.161 42.059 0.179 0.000 1.366 43 L HN 0.209 nan 8.230 nan 0.000 0.423 44 S N 0.038 115.868 115.700 0.216 0.000 2.592 44 S HA 0.460 4.930 4.470 0.000 0.000 0.271 44 S C -1.032 173.766 174.600 0.331 0.000 1.326 44 S CA -0.243 58.074 58.200 0.194 0.000 1.024 44 S CB 0.620 63.925 63.200 0.175 0.000 0.921 44 S HN 0.450 nan 8.310 nan 0.000 0.527 45 Y N 0.128 120.535 120.300 0.178 0.000 2.588 45 Y HA 0.796 5.346 4.550 0.000 0.000 0.343 45 Y C -1.509 174.531 175.900 0.233 0.000 1.065 45 Y CA -1.634 56.651 58.100 0.309 0.000 1.038 45 Y CB 0.776 39.471 38.460 0.391 0.000 1.297 45 Y HN 0.440 nan 8.280 nan 0.000 0.467 46 L N 4.192 125.722 121.223 0.511 0.000 2.333 46 L HA 0.477 4.817 4.340 0.000 0.000 0.280 46 L C -1.455 175.772 176.870 0.595 0.000 1.004 46 L CA -0.841 54.224 54.840 0.375 0.000 0.820 46 L CB 1.343 43.590 42.059 0.315 0.000 1.247 46 L HN 0.882 nan 8.230 nan 0.000 0.416 47 W N 6.531 128.011 121.300 0.300 0.000 2.478 47 W HA 0.310 4.970 4.660 0.000 0.000 0.318 47 W C -0.508 176.015 176.519 0.007 0.000 1.062 47 W CA -0.538 56.834 57.345 0.045 0.000 1.210 47 W CB 1.898 31.348 29.460 -0.017 0.000 1.325 47 W HN 0.832 nan 8.180 nan 0.000 0.496 48 D N 2.632 122.651 120.400 -0.636 0.000 2.402 48 D HA 0.195 4.835 4.640 0.000 0.000 0.216 48 D C 1.367 177.181 176.300 -0.810 0.000 1.128 48 D CA 0.293 53.959 54.000 -0.556 0.000 0.833 48 D CB 0.216 40.831 40.800 -0.307 0.000 0.971 48 D HN 0.748 nan 8.370 nan 0.000 0.503 49 G N 0.508 108.290 108.800 -1.697 0.000 2.213 49 G HA2 -0.326 3.634 3.960 0.000 0.000 0.236 49 G HA3 -0.326 3.634 3.960 0.000 0.000 0.236 49 G C 0.705 175.064 174.900 -0.902 0.000 0.991 49 G CA 0.450 44.953 45.100 -0.994 0.000 0.629 49 G HN 0.498 nan 8.290 nan 0.000 0.517 50 E N -0.726 118.765 120.200 -1.181 0.000 2.879 50 E HA 0.223 4.573 4.350 0.000 0.000 0.206 50 E C 0.881 177.262 176.600 -0.364 0.000 0.969 50 E CA 1.135 57.236 56.400 -0.499 0.000 1.496 50 E CB 0.643 30.192 29.700 -0.253 0.000 1.454 50 E HN 0.677 nan 8.360 nan 0.000 0.750 51 T N -1.797 112.499 114.554 -0.430 0.000 2.901 51 T HA 0.607 4.957 4.350 0.000 0.000 0.293 51 T C -0.616 174.093 174.700 0.015 0.000 1.084 51 T CA -0.808 61.277 62.100 -0.025 0.000 1.008 51 T CB 1.214 70.117 68.868 0.059 0.000 1.170 51 T HN -0.024 nan 8.240 nan 0.000 0.509 52 F N 0.554 120.727 119.950 0.372 0.000 2.425 52 F HA 0.751 5.278 4.527 0.000 0.000 0.331 52 F C -0.190 175.802 175.800 0.320 0.000 1.085 52 F CA -1.236 57.012 58.000 0.413 0.000 1.028 52 F CB 1.615 40.806 39.000 0.319 0.000 1.177 52 F HN 0.448 nan 8.300 nan 0.000 0.487 53 L N 4.047 125.618 121.223 0.580 0.000 2.381 53 L HA 0.789 5.129 4.340 0.000 0.000 0.274 53 L C -0.914 176.332 176.870 0.628 0.000 0.988 53 L CA -0.691 54.442 54.840 0.488 0.000 0.824 53 L CB 1.626 43.910 42.059 0.376 0.000 1.263 53 L HN 0.467 nan 8.230 nan 0.000 0.410 54 V N 1.772 121.998 119.914 0.518 0.000 3.074 54 V HA 1.074 5.195 4.120 0.000 0.000 0.314 54 V C -0.574 175.725 176.094 0.342 0.000 1.117 54 V CA -0.333 62.291 62.300 0.539 0.000 1.014 54 V CB 1.558 33.640 31.823 0.431 0.000 1.057 54 V HN 1.061 nan 8.190 nan 0.000 0.438 55 A N 1.027 124.052 122.820 0.342 0.000 2.422 55 A HA 0.919 5.239 4.320 0.000 0.000 0.302 55 A C -0.438 177.391 177.584 0.409 0.000 1.041 55 A CA -0.188 51.917 52.037 0.114 0.000 0.708 55 A CB 1.966 20.678 19.000 -0.479 0.000 1.257 55 A HN 1.545 nan 8.150 nan 0.000 0.414 56 T N 1.610 116.355 114.554 0.318 0.000 2.853 56 T HA 0.677 5.027 4.350 0.000 0.000 0.311 56 T C -3.134 171.393 174.700 -0.288 0.000 1.307 56 T CA -1.327 60.839 62.100 0.110 0.000 1.019 56 T CB 1.715 70.660 68.868 0.128 0.000 1.264 56 T HN 0.306 nan 8.240 nan 0.000 0.497 57 P HA 0.173 nan 4.420 nan 0.000 0.264 57 P C 0.344 177.517 177.300 -0.213 0.000 1.183 57 P CA 0.167 62.890 63.100 -0.628 0.000 0.763 57 P CB 0.345 31.743 31.700 -0.503 0.000 0.807 58 A N 4.517 127.262 122.820 -0.125 0.000 1.948 58 A HA -0.220 4.100 4.320 0.000 0.000 0.220 58 A C 1.970 179.544 177.584 -0.017 0.000 1.177 58 A CA 2.255 54.289 52.037 -0.005 0.000 0.636 58 A CB -1.407 17.590 19.000 -0.006 0.000 0.815 58 A HN 0.560 nan 8.150 nan 0.000 0.449 59 A N -0.038 122.741 122.820 -0.068 0.000 2.251 59 A HA 0.361 4.681 4.320 0.000 0.000 0.209 59 A C 1.411 178.941 177.584 -0.091 0.000 1.187 59 A CA 0.742 52.739 52.037 -0.066 0.000 0.823 59 A CB -0.710 18.253 19.000 -0.062 0.000 0.846 59 A HN 0.804 nan 8.150 nan 0.000 0.486 60 S N -0.345 115.288 115.700 -0.111 0.000 2.593 60 S HA 0.280 4.750 4.470 0.000 0.000 0.269 60 S C -1.663 172.820 174.600 -0.196 0.000 1.334 60 S CA -0.723 57.395 58.200 -0.136 0.000 1.015 60 S CB 0.634 63.761 63.200 -0.122 0.000 0.912 60 S HN 0.061 nan 8.310 nan 0.000 0.541 61 P HA -0.074 nan 4.420 nan 0.000 0.216 61 P C 1.446 178.472 177.300 -0.458 0.000 1.150 61 P CA 1.450 64.232 63.100 -0.530 0.000 0.843 61 P CB -0.279 30.726 31.700 -1.158 0.000 0.787 62 T N -1.127 113.211 114.554 -0.360 0.000 2.708 62 T HA -0.096 4.254 4.350 0.000 0.000 0.266 62 T C 2.032 176.607 174.700 -0.208 0.000 1.037 62 T CA 1.823 63.810 62.100 -0.187 0.000 1.146 62 T CB -1.354 67.493 68.868 -0.034 0.000 0.865 62 T HN 0.176 nan 8.240 nan 0.000 0.435 63 G N 1.514 110.238 108.800 -0.128 0.000 2.440 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 63 G C 1.731 176.612 174.900 -0.031 0.000 1.154 63 G CA 0.496 45.584 45.100 -0.019 0.000 0.767 63 G HN 0.423 nan 8.290 nan 0.000 0.552 64 R N 0.148 120.604 120.500 -0.073 0.000 2.075 64 R HA -0.038 4.302 4.340 0.000 0.000 0.232 64 R C 2.442 178.692 176.300 -0.084 0.000 1.126 64 R CA 1.264 57.328 56.100 -0.059 0.000 0.963 64 R CB -0.315 29.937 30.300 -0.080 0.000 0.858 64 R HN 0.261 nan 8.270 nan 0.000 0.435 65 N N 0.938 119.556 118.700 -0.136 0.000 2.142 65 N HA -0.110 4.630 4.740 0.000 0.000 0.186 65 N C 1.912 177.335 175.510 -0.145 0.000 1.023 65 N CA 1.060 54.038 53.050 -0.120 0.000 0.852 65 N CB -0.259 38.161 38.487 -0.112 0.000 0.998 65 N HN 0.171 nan 8.380 nan 0.000 0.424 66 L N 0.379 121.435 121.223 -0.278 0.000 2.017 66 L HA -0.117 4.223 4.340 0.000 0.000 0.208 66 L C 2.237 179.014 176.870 -0.155 0.000 1.073 66 L CA 0.954 55.543 54.840 -0.419 0.000 0.745 66 L CB -0.433 40.916 42.059 -1.185 0.000 0.894 66 L HN 0.095 nan 8.230 nan 0.000 0.432 67 S N -0.705 114.995 115.700 0.001 0.000 2.368 67 S HA -0.177 4.294 4.470 0.000 0.000 0.225 67 S C 2.034 176.679 174.600 0.076 0.000 1.030 67 S CA 1.544 59.848 58.200 0.173 0.000 0.999 67 S CB -0.078 63.231 63.200 0.183 0.000 0.844 67 S HN 0.404 nan 8.310 nan 0.000 0.459 68 E N 0.138 120.350 120.200 0.021 0.000 2.170 68 E HA -0.009 4.341 4.350 0.000 0.000 0.191 68 E C 2.392 178.995 176.600 0.005 0.000 0.981 68 E CA 1.132 57.539 56.400 0.011 0.000 0.830 68 E CB -0.347 29.350 29.700 -0.006 0.000 0.775 68 E HN 0.919 nan 8.360 nan 0.000 0.470 69 T N -3.976 110.573 114.554 -0.009 0.000 2.978 69 T HA 0.338 4.688 4.350 0.000 0.000 0.248 69 T C 1.886 176.584 174.700 -0.002 0.000 1.018 69 T CA 0.829 62.923 62.100 -0.009 0.000 1.026 69 T CB 0.558 69.414 68.868 -0.021 0.000 1.032 69 T HN 0.563 nan 8.240 nan 0.000 0.485 70 G N 1.996 110.793 108.800 -0.004 0.000 2.180 70 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 70 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 70 G C 0.078 174.977 174.900 -0.001 0.000 0.989 70 G CA 0.432 45.540 45.100 0.013 0.000 0.692 70 G HN 0.746 nan 8.290 nan 0.000 0.526 71 R N -1.272 119.214 120.500 -0.023 0.000 2.740 71 R HA 0.796 5.136 4.340 0.000 0.000 0.282 71 R C -0.986 175.292 176.300 -0.037 0.000 0.969 71 R CA -0.649 55.439 56.100 -0.019 0.000 0.918 71 R CB 2.891 33.184 30.300 -0.012 0.000 1.175 71 R HN 0.363 nan 8.270 nan 0.000 0.464 72 V N 2.292 122.186 119.914 -0.033 0.000 3.077 72 V HA 0.535 4.655 4.120 0.000 0.000 0.299 72 V C -1.635 174.431 176.094 -0.046 0.000 1.276 72 V CA -0.845 61.427 62.300 -0.045 0.000 0.993 72 V CB 2.450 34.236 31.823 -0.063 0.000 1.076 72 V HN 0.656 nan 8.190 nan 0.000 0.434 73 R N 5.368 125.841 120.500 -0.044 0.000 2.599 73 R HA 0.690 5.030 4.340 0.000 0.000 0.295 73 R C -1.489 174.766 176.300 -0.075 0.000 0.963 73 R CA -0.621 55.446 56.100 -0.055 0.000 0.883 73 R CB 1.863 32.148 30.300 -0.026 0.000 1.171 73 R HN 0.677 nan 8.270 nan 0.000 0.450 74 L N 0.919 122.063 121.223 -0.133 0.000 2.333 74 L HA 0.592 4.932 4.340 0.000 0.000 0.280 74 L C 0.645 177.453 176.870 -0.103 0.000 1.004 74 L CA -1.010 53.727 54.840 -0.172 0.000 0.820 74 L CB 2.238 44.035 42.059 -0.436 0.000 1.247 74 L HN 0.674 nan 8.230 nan 0.000 0.416 75 G N 4.451 113.253 108.800 0.003 0.000 2.415 75 G HA2 0.721 4.681 3.960 0.000 0.000 0.317 75 G HA3 0.721 4.681 3.960 0.000 0.000 0.317 75 G C -0.759 174.204 174.900 0.105 0.000 1.152 75 G CA -0.250 44.872 45.100 0.036 0.000 0.956 75 G HN 0.437 nan 8.290 nan 0.000 0.458 76 I N 1.682 122.262 120.570 0.017 0.000 2.545 76 I HA 0.764 4.934 4.170 0.000 0.000 0.292 76 I C 0.486 176.620 176.117 0.028 0.000 1.040 76 I CA -0.361 60.967 61.300 0.047 0.000 1.068 76 I CB 2.280 40.271 38.000 -0.015 0.000 1.251 76 I HN 0.905 nan 8.210 nan 0.000 0.424 77 G N 5.862 114.706 108.800 0.072 0.000 2.555 77 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 77 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 77 G C -3.201 171.717 174.900 0.030 0.000 1.275 77 G CA -1.036 44.084 45.100 0.034 0.000 0.871 77 G HN 0.457 nan 8.290 nan 0.000 0.603 78 P HA 0.445 nan 4.420 nan 0.000 0.293 78 P C 0.296 177.577 177.300 -0.032 0.000 1.304 78 P CA -0.122 62.984 63.100 0.010 0.000 0.767 78 P CB 0.309 32.014 31.700 0.008 0.000 1.247 79 T N 2.540 117.078 114.554 -0.026 0.000 2.871 79 T HA -0.000 4.350 4.350 0.000 0.000 0.296 79 T C 0.825 175.481 174.700 -0.073 0.000 0.998 79 T CA 0.176 62.245 62.100 -0.052 0.000 1.162 79 T CB -0.573 68.278 68.868 -0.029 0.000 0.947 79 T HN 0.402 nan 8.240 nan 0.000 0.536 80 R N 1.083 121.511 120.500 -0.120 0.000 3.758 80 R HA -0.155 4.185 4.340 0.000 0.000 0.299 80 R C -0.454 175.771 176.300 -0.125 0.000 1.182 80 R CA 0.782 56.806 56.100 -0.126 0.000 0.809 80 R CB -1.655 28.614 30.300 -0.052 0.000 1.249 80 R HN 0.781 nan 8.270 nan 0.000 0.497 81 D N 0.375 120.687 120.400 -0.147 0.000 2.735 81 D HA 0.312 4.952 4.640 0.000 0.000 0.291 81 D C -0.389 175.811 176.300 -0.166 0.000 1.205 81 D CA -0.210 53.714 54.000 -0.126 0.000 0.777 81 D CB 0.181 40.946 40.800 -0.058 0.000 1.234 81 D HN 0.119 nan 8.370 nan 0.000 0.520 82 L N 0.419 121.453 121.223 -0.316 0.000 2.344 82 L HA 0.696 5.036 4.340 0.000 0.000 0.272 82 L C -0.144 176.558 176.870 -0.280 0.000 1.035 82 L CA -1.171 53.457 54.840 -0.354 0.000 0.807 82 L CB 2.137 43.827 42.059 -0.616 0.000 1.237 82 L HN -0.117 nan 8.230 nan 0.000 0.442 83 V N 3.160 122.974 119.914 -0.166 0.000 2.531 83 V HA 0.416 4.536 4.120 0.000 0.000 0.301 83 V C -0.716 175.336 176.094 -0.070 0.000 1.034 83 V CA -0.519 61.739 62.300 -0.071 0.000 0.865 83 V CB 2.108 33.917 31.823 -0.023 0.000 0.995 83 V HN 0.411 nan 8.190 nan 0.000 0.424 84 L N 6.560 127.785 121.223 0.003 0.000 2.325 84 L HA 0.760 5.100 4.340 0.000 0.000 0.281 84 L C -0.653 176.226 176.870 0.014 0.000 1.004 84 L CA -0.061 54.789 54.840 0.018 0.000 0.823 84 L CB 1.769 43.903 42.059 0.125 0.000 1.236 84 L HN 0.459 nan 8.230 nan 0.000 0.415 85 V N 4.583 124.462 119.914 -0.059 0.000 2.495 85 V HA 0.500 4.620 4.120 0.000 0.000 0.298 85 V C -0.228 175.821 176.094 -0.073 0.000 1.031 85 V CA -0.733 61.519 62.300 -0.080 0.000 0.871 85 V CB 1.657 33.369 31.823 -0.184 0.000 0.988 85 V HN 0.776 nan 8.190 nan 0.000 0.432 86 E N 2.890 123.064 120.200 -0.042 0.000 2.151 86 E HA 0.701 5.052 4.350 0.000 0.000 0.275 86 E C -0.283 176.304 176.600 -0.023 0.000 0.936 86 E CA -0.309 56.071 56.400 -0.033 0.000 0.777 86 E CB 1.854 31.543 29.700 -0.019 0.000 1.108 86 E HN 0.888 nan 8.360 nan 0.000 0.401 87 G N 1.683 110.473 108.800 -0.017 0.000 2.695 87 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 87 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 87 G C -0.964 173.950 174.900 0.022 0.000 1.410 87 G CA -0.624 44.486 45.100 0.017 0.000 0.844 87 G HN 0.500 nan 8.290 nan 0.000 0.478 88 T N -2.174 112.409 114.554 0.049 0.000 2.856 88 T HA 0.801 5.151 4.350 0.000 0.000 0.283 88 T C -0.198 174.553 174.700 0.085 0.000 1.008 88 T CA -0.307 61.823 62.100 0.051 0.000 0.997 88 T CB 1.947 70.843 68.868 0.048 0.000 0.992 88 T HN 1.580 nan 8.240 nan 0.000 0.454 89 A N 2.995 125.869 122.820 0.089 0.000 2.355 89 A HA 0.816 5.136 4.320 0.000 0.000 0.317 89 A C -0.866 176.848 177.584 0.217 0.000 1.094 89 A CA -0.949 51.182 52.037 0.156 0.000 0.764 89 A CB 0.969 20.022 19.000 0.088 0.000 1.230 89 A HN 0.909 nan 8.150 nan 0.000 0.448 90 L N 3.325 124.708 121.223 0.266 0.000 2.381 90 L HA 0.573 4.913 4.340 0.000 0.000 0.268 90 L C -2.366 174.620 176.870 0.193 0.000 0.997 90 L CA -2.165 52.807 54.840 0.220 0.000 0.818 90 L CB 3.058 45.186 42.059 0.115 0.000 1.310 90 L HN 0.513 nan 8.230 nan 0.000 0.416 91 P HA 0.368 nan 4.420 nan 0.000 0.282 91 P C -1.373 175.815 177.300 -0.187 0.000 1.249 91 P CA -0.357 62.553 63.100 -0.317 0.000 0.806 91 P CB 1.474 33.014 31.700 -0.266 0.000 0.984 92 L N 2.076 123.168 121.223 -0.219 0.000 2.409 92 L HA 0.347 4.687 4.340 0.000 0.000 0.272 92 L C 0.628 177.452 176.870 -0.076 0.000 0.980 92 L CA -0.897 53.872 54.840 -0.118 0.000 0.826 92 L CB 1.974 43.960 42.059 -0.121 0.000 1.268 92 L HN 0.238 nan 8.230 nan 0.000 0.407 93 E N 3.067 123.234 120.200 -0.055 0.000 2.398 93 E HA 0.061 4.411 4.350 0.000 0.000 0.263 93 E C -1.726 174.887 176.600 0.023 0.000 1.046 93 E CA -1.506 54.892 56.400 -0.004 0.000 0.908 93 E CB 0.833 30.524 29.700 -0.014 0.000 0.963 93 E HN 0.329 nan 8.360 nan 0.000 0.431 94 P HA -0.195 nan 4.420 nan 0.000 0.217 94 P C 0.870 178.165 177.300 -0.008 0.000 1.151 94 P CA 1.916 65.098 63.100 0.138 0.000 0.849 94 P CB 0.199 32.015 31.700 0.194 0.000 0.787 95 A N -0.983 121.834 122.820 -0.006 0.000 2.206 95 A HA 0.190 4.510 4.320 0.000 0.000 0.211 95 A C 1.867 179.419 177.584 -0.053 0.000 1.158 95 A CA 1.238 53.258 52.037 -0.028 0.000 0.761 95 A CB -1.090 17.903 19.000 -0.012 0.000 0.801 95 A HN 0.296 nan 8.150 nan 0.000 0.473 96 G N -0.568 108.189 108.800 -0.072 0.000 3.899 96 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 96 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 96 G C 0.112 174.939 174.900 -0.122 0.000 1.054 96 G CA -0.355 44.697 45.100 -0.081 0.000 0.846 96 G HN 0.302 nan 8.290 nan 0.000 0.525 97 L N 1.313 122.430 121.223 -0.177 0.000 2.417 97 L HA 0.300 4.640 4.340 0.000 0.000 0.268 97 L C -1.628 175.148 176.870 -0.156 0.000 1.158 97 L CA -1.677 53.021 54.840 -0.238 0.000 0.819 97 L CB 0.742 42.581 42.059 -0.366 0.000 1.112 97 L HN -0.007 nan 8.230 nan 0.000 0.458 98 P HA 0.013 nan 4.420 nan 0.000 0.269 98 P C -1.101 176.143 177.300 -0.093 0.000 1.217 98 P CA -0.403 62.639 63.100 -0.097 0.000 0.783 98 P CB 0.262 31.911 31.700 -0.085 0.000 0.898 99 D N 0.744 121.102 120.400 -0.070 0.000 2.586 99 D HA 0.194 4.834 4.640 0.000 0.000 0.234 99 D C 1.638 177.902 176.300 -0.059 0.000 1.132 99 D CA 1.942 55.906 54.000 -0.059 0.000 0.860 99 D CB -0.133 40.640 40.800 -0.045 0.000 1.159 99 D HN 0.690 nan 8.370 nan 0.000 0.490 100 G N 1.059 109.825 108.800 -0.057 0.000 2.253 100 G HA2 -0.357 3.603 3.960 0.000 0.000 0.251 100 G HA3 -0.357 3.603 3.960 0.000 0.000 0.251 100 G C 1.266 176.137 174.900 -0.048 0.000 0.998 100 G CA 0.239 45.311 45.100 -0.045 0.000 0.621 100 G HN 0.457 nan 8.290 nan 0.000 0.524 101 V N 1.516 121.386 119.914 -0.074 0.000 2.427 101 V HA 0.083 4.203 4.120 0.000 0.000 0.248 101 V C 3.064 179.118 176.094 -0.066 0.000 1.051 101 V CA 3.020 65.274 62.300 -0.076 0.000 1.048 101 V CB -1.005 30.742 31.823 -0.127 0.000 0.666 101 V HN 0.724 nan 8.190 nan 0.000 0.456 102 G N -0.207 108.518 108.800 -0.124 0.000 2.421 102 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 102 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 102 G C 1.236 176.160 174.900 0.040 0.000 1.171 102 G CA 1.081 46.129 45.100 -0.087 0.000 0.775 102 G HN 0.488 nan 8.290 nan 0.000 0.543 103 D N 0.273 120.677 120.400 0.007 0.000 2.104 103 D HA -0.076 4.564 4.640 0.000 0.000 0.194 103 D C 2.791 179.106 176.300 0.025 0.000 0.994 103 D CA 1.570 55.579 54.000 0.014 0.000 0.830 103 D CB -0.680 40.117 40.800 -0.005 0.000 0.959 103 D HN 0.240 nan 8.370 nan 0.000 0.452 104 T N 0.483 115.053 114.554 0.028 0.000 2.708 104 T HA -0.156 4.194 4.350 0.000 0.000 0.266 104 T C 1.753 176.483 174.700 0.051 0.000 1.037 104 T CA 0.753 62.869 62.100 0.026 0.000 1.146 104 T CB -0.530 68.350 68.868 0.020 0.000 0.865 104 T HN 0.129 nan 8.240 nan 0.000 0.435 105 F N 2.252 122.175 119.950 -0.045 0.000 2.095 105 F HA -0.064 4.463 4.527 0.000 0.000 0.298 105 F C 2.503 178.243 175.800 -0.101 0.000 1.104 105 F CA 1.217 59.193 58.000 -0.040 0.000 1.232 105 F CB -0.640 38.372 39.000 0.020 0.000 0.987 105 F HN 0.144 nan 8.300 nan 0.000 0.475 106 A N -0.083 122.775 122.820 0.064 0.000 1.940 106 A HA -0.224 4.096 4.320 0.000 0.000 0.219 106 A C 2.068 179.582 177.584 -0.116 0.000 1.176 106 A CA 2.004 54.004 52.037 -0.063 0.000 0.631 106 A CB -0.891 18.120 19.000 0.017 0.000 0.814 106 A HN 0.589 nan 8.150 nan 0.000 0.446 107 E N -0.766 119.386 120.200 -0.080 0.000 2.106 107 E HA -0.180 4.170 4.350 0.000 0.000 0.192 107 E C 2.062 178.594 176.600 -0.114 0.000 0.984 107 E CA 1.371 57.726 56.400 -0.074 0.000 0.806 107 E CB -0.065 29.608 29.700 -0.046 0.000 0.750 107 E HN 0.553 nan 8.360 nan 0.000 0.458 108 K N 0.472 120.771 120.400 -0.168 0.000 2.097 108 K HA -0.094 4.226 4.320 0.000 0.000 0.205 108 K C 2.017 178.464 176.600 -0.255 0.000 1.050 108 K CA 1.913 58.079 56.287 -0.202 0.000 0.938 108 K CB -0.154 32.214 32.500 -0.220 0.000 0.718 108 K HN 0.215 nan 8.250 nan 0.000 0.442 109 T N -4.933 109.399 114.554 -0.370 0.000 2.990 109 T HA 0.272 4.622 4.350 0.000 0.000 0.249 109 T C 1.393 176.048 174.700 -0.074 0.000 1.039 109 T CA 0.402 62.314 62.100 -0.313 0.000 1.036 109 T CB 0.358 68.838 68.868 -0.646 0.000 0.994 109 T HN 0.320 nan 8.240 nan 0.000 0.489 110 G N 1.693 110.445 108.800 -0.080 0.000 2.176 110 G HA2 -0.113 3.847 3.960 0.000 0.000 0.253 110 G HA3 -0.113 3.847 3.960 0.000 0.000 0.253 110 G C -0.095 174.904 174.900 0.166 0.000 0.979 110 G CA 0.251 45.374 45.100 0.040 0.000 0.641 110 G HN 1.092 nan 8.290 nan 0.000 0.530 111 F N -0.909 119.010 119.950 -0.052 0.000 2.626 111 F HA 0.807 5.334 4.527 0.000 0.000 0.311 111 F C -1.257 174.587 175.800 0.074 0.000 1.088 111 F CA -2.183 55.815 58.000 -0.004 0.000 0.949 111 F CB 1.798 40.789 39.000 -0.016 0.000 1.322 111 F HN -0.057 nan 8.300 nan 0.000 0.461 112 D N 3.065 123.489 120.400 0.039 0.000 2.375 112 D HA 0.440 5.080 4.640 0.000 0.000 0.259 112 D C -2.204 174.061 176.300 -0.059 0.000 1.235 112 D CA -2.369 51.622 54.000 -0.015 0.000 0.924 112 D CB 1.861 42.677 40.800 0.027 0.000 1.143 112 D HN 0.199 nan 8.370 nan 0.000 0.529 113 P HA -0.156 nan 4.420 nan 0.000 0.217 113 P C 1.119 178.345 177.300 -0.123 0.000 1.148 113 P CA 1.119 63.974 63.100 -0.408 0.000 0.834 113 P CB 0.279 31.584 31.700 -0.659 0.000 0.783 114 R N -0.967 119.541 120.500 0.014 0.000 2.159 114 R HA -0.069 4.271 4.340 0.000 0.000 0.237 114 R C 1.894 178.207 176.300 0.020 0.000 1.131 114 R CA 0.952 57.079 56.100 0.045 0.000 0.982 114 R CB -0.451 29.879 30.300 0.050 0.000 0.868 114 R HN 0.065 nan 8.270 nan 0.000 0.453 115 R N 0.230 120.733 120.500 0.006 0.000 2.388 115 R HA 0.314 4.655 4.340 0.000 0.000 0.247 115 R C 0.260 176.568 176.300 0.015 0.000 0.931 115 R CA 0.165 56.273 56.100 0.013 0.000 1.082 115 R CB -0.464 29.846 30.300 0.017 0.000 1.135 115 R HN 0.133 nan 8.270 nan 0.000 0.525 116 L N -0.053 121.173 121.223 0.006 0.000 2.330 116 L HA 0.406 4.746 4.340 0.000 0.000 0.271 116 L C 1.841 178.758 176.870 0.079 0.000 1.013 116 L CA -0.528 54.333 54.840 0.036 0.000 0.816 116 L CB 2.100 44.161 42.059 0.003 0.000 1.287 116 L HN 0.183 nan 8.230 nan 0.000 0.435 117 T N -3.164 111.442 114.554 0.086 0.000 2.896 117 T HA -0.052 4.298 4.350 0.000 0.000 0.263 117 T C 0.934 175.697 174.700 0.104 0.000 1.050 117 T CA 0.334 62.481 62.100 0.079 0.000 1.140 117 T CB -0.371 68.531 68.868 0.057 0.000 0.877 117 T HN 0.530 nan 8.240 nan 0.000 0.457 118 T N 3.435 118.076 114.554 0.145 0.000 2.934 118 T HA 0.177 4.527 4.350 0.000 0.000 0.306 118 T C 0.296 175.113 174.700 0.196 0.000 1.042 118 T CA 0.017 62.203 62.100 0.144 0.000 1.145 118 T CB 0.675 69.640 68.868 0.162 0.000 0.982 118 T HN 0.416 nan 8.240 nan 0.000 0.544 119 S N 3.437 119.190 115.700 0.088 0.000 2.414 119 S HA 0.223 4.693 4.470 0.000 0.000 0.290 119 S C -0.735 173.888 174.600 0.039 0.000 1.160 119 S CA -0.573 57.677 58.200 0.083 0.000 1.069 119 S CB -0.465 62.755 63.200 0.032 0.000 1.012 119 S HN 0.464 nan 8.310 nan 0.000 0.510 120 Y N 3.920 124.210 120.300 -0.016 0.000 2.352 120 Y HA 0.543 5.093 4.550 0.000 0.000 0.326 120 Y C 0.381 176.231 175.900 -0.084 0.000 1.166 120 Y CA -0.751 57.317 58.100 -0.053 0.000 1.182 120 Y CB 1.083 39.474 38.460 -0.115 0.000 1.216 120 Y HN 0.492 nan 8.280 nan 0.000 0.474 121 L N 2.925 124.146 121.223 -0.003 0.000 2.334 121 L HA 0.436 4.777 4.340 0.000 0.000 0.276 121 L C -1.169 175.574 176.870 -0.211 0.000 1.014 121 L CA -1.033 53.718 54.840 -0.149 0.000 0.815 121 L CB 1.233 43.070 42.059 -0.370 0.000 1.268 121 L HN 0.528 nan 8.230 nan 0.000 0.428 122 Y N 1.385 121.515 120.300 -0.283 0.000 2.320 122 Y HA 0.423 4.973 4.550 0.000 0.000 0.324 122 Y C -0.423 175.217 175.900 -0.434 0.000 1.190 122 Y CA -0.042 57.909 58.100 -0.248 0.000 1.215 122 Y CB 0.921 39.222 38.460 -0.265 0.000 1.221 122 Y HN 0.216 nan 8.280 nan 0.000 0.486 123 F N 1.639 121.695 119.950 0.178 0.000 2.493 123 F HA 0.488 5.015 4.527 0.000 0.000 0.329 123 F C 0.033 175.933 175.800 0.167 0.000 1.126 123 F CA -1.043 57.043 58.000 0.143 0.000 0.937 123 F CB 1.631 40.701 39.000 0.116 0.000 1.146 123 F HN 0.278 nan 8.300 nan 0.000 0.442 124 R N 4.199 124.867 120.500 0.279 0.000 2.229 124 R HA 0.658 4.998 4.340 0.000 0.000 0.328 124 R C -1.357 175.097 176.300 0.255 0.000 1.009 124 R CA -0.298 55.944 56.100 0.235 0.000 0.864 124 R CB 0.502 30.882 30.300 0.133 0.000 1.085 124 R HN 0.731 nan 8.270 nan 0.000 0.453 125 I N 3.214 123.968 120.570 0.306 0.000 2.362 125 I HA 0.197 4.367 4.170 0.000 0.000 0.289 125 I C -0.349 175.961 176.117 0.321 0.000 0.994 125 I CA -0.399 61.072 61.300 0.284 0.000 1.158 125 I CB 2.162 40.319 38.000 0.261 0.000 1.315 125 I HN 0.574 nan 8.210 nan 0.000 0.451 126 S N 8.247 124.077 115.700 0.217 0.000 2.410 126 S HA 0.361 4.831 4.470 0.000 0.000 0.304 126 S C -2.350 172.353 174.600 0.172 0.000 1.095 126 S CA -1.231 57.080 58.200 0.185 0.000 1.089 126 S CB 0.594 63.860 63.200 0.111 0.000 0.968 126 S HN 0.337 nan 8.310 nan 0.000 0.480 127 P HA 0.310 nan 4.420 nan 0.000 0.275 127 P C 0.299 177.607 177.300 0.013 0.000 1.227 127 P CA -0.448 62.733 63.100 0.136 0.000 0.781 127 P CB 0.814 32.628 31.700 0.190 0.000 0.906 128 R N 1.637 122.125 120.500 -0.020 0.000 2.225 128 R HA 0.225 4.565 4.340 0.000 0.000 0.194 128 R C 0.834 177.083 176.300 -0.084 0.000 0.949 128 R CA 0.424 56.496 56.100 -0.047 0.000 1.088 128 R CB 0.357 30.646 30.300 -0.020 0.000 1.106 128 R HN 0.468 nan 8.270 nan 0.000 0.566 129 R N 0.640 121.095 120.500 -0.075 0.000 2.621 129 R HA 0.515 4.855 4.340 0.000 0.000 0.284 129 R C -1.595 174.661 176.300 -0.073 0.000 0.998 129 R CA -0.412 55.642 56.100 -0.076 0.000 0.895 129 R CB 2.214 32.492 30.300 -0.036 0.000 1.195 129 R HN -0.187 nan 8.270 nan 0.000 0.450 130 V N 3.708 123.577 119.914 -0.075 0.000 2.638 130 V HA 0.400 4.520 4.120 0.000 0.000 0.306 130 V C -0.842 175.304 176.094 0.086 0.000 1.052 130 V CA -0.837 61.459 62.300 -0.007 0.000 0.885 130 V CB 1.979 33.771 31.823 -0.051 0.000 0.999 130 V HN 0.781 nan 8.190 nan 0.000 0.424 131 Q N 2.351 122.244 119.800 0.156 0.000 2.365 131 Q HA 0.877 5.217 4.340 0.000 0.000 0.269 131 Q C -0.730 175.488 176.000 0.363 0.000 1.061 131 Q CA -0.727 55.233 55.803 0.262 0.000 0.816 131 Q CB 2.866 31.778 28.738 0.291 0.000 1.325 131 Q HN 0.948 nan 8.270 nan 0.000 0.446 132 A N 2.376 125.451 122.820 0.426 0.000 2.408 132 A HA 0.784 5.104 4.320 0.000 0.000 0.295 132 A C -1.925 175.948 177.584 0.481 0.000 1.040 132 A CA -0.524 51.712 52.037 0.333 0.000 0.707 132 A CB 0.549 19.665 19.000 0.192 0.000 1.235 132 A HN 0.773 nan 8.150 nan 0.000 0.418 133 W N 1.700 123.011 121.300 0.020 0.000 3.066 133 W HA 0.780 5.440 4.660 0.000 0.000 0.330 133 W C -0.240 176.286 176.519 0.011 0.000 1.253 133 W CA -0.903 56.451 57.345 0.015 0.000 1.187 133 W CB 0.859 30.325 29.460 0.010 0.000 1.434 133 W HN 0.653 nan 8.180 nan 0.000 0.572 134 R N 0.083 120.681 120.500 0.162 0.000 1.747 134 R HA 0.298 4.638 4.340 0.000 0.000 0.136 134 R C 0.337 176.708 176.300 0.117 0.000 2.116 134 R CA -0.485 55.641 56.100 0.044 0.000 1.739 134 R CB -0.431 29.898 30.300 0.048 0.000 1.333 134 R HN 0.408 nan 8.270 nan 0.000 0.480 135 E N 0.390 120.668 120.200 0.130 0.000 2.561 135 E HA 0.207 4.557 4.350 0.000 0.000 0.254 135 E C 0.960 177.669 176.600 0.181 0.000 1.213 135 E CA 0.040 56.516 56.400 0.127 0.000 0.995 135 E CB 0.601 30.345 29.700 0.073 0.000 1.233 135 E HN 0.396 nan 8.360 nan 0.000 0.556 136 A N 1.458 124.354 122.820 0.126 0.000 1.978 136 A HA -0.240 4.080 4.320 0.000 0.000 0.220 136 A C 1.524 179.142 177.584 0.057 0.000 1.170 136 A CA 2.093 54.186 52.037 0.093 0.000 0.636 136 A CB -0.862 18.171 19.000 0.054 0.000 0.810 136 A HN 0.641 nan 8.150 nan 0.000 0.448 137 N N 0.219 118.953 118.700 0.057 0.000 2.513 137 N HA -0.167 4.574 4.740 0.000 0.000 0.187 137 N C 0.879 176.414 175.510 0.042 0.000 1.056 137 N CA 1.530 54.602 53.050 0.038 0.000 0.907 137 N CB -0.476 38.032 38.487 0.036 0.000 0.954 137 N HN 0.685 nan 8.380 nan 0.000 0.445 138 E N -0.306 119.941 120.200 0.078 0.000 2.498 138 E HA 0.201 4.551 4.350 0.000 0.000 0.203 138 E C 1.493 178.105 176.600 0.019 0.000 1.013 138 E CA -0.309 56.146 56.400 0.091 0.000 0.927 138 E CB 0.220 30.027 29.700 0.179 0.000 1.012 138 E HN 0.289 nan 8.360 nan 0.000 0.482 139 L N 0.809 121.980 121.223 -0.085 0.000 2.013 139 L HA -0.129 4.211 4.340 0.000 0.000 0.212 139 L C 1.626 178.371 176.870 -0.208 0.000 1.073 139 L CA 0.767 55.427 54.840 -0.300 0.000 0.753 139 L CB -0.295 41.610 42.059 -0.256 0.000 0.890 139 L HN -0.021 nan 8.230 nan 0.000 0.432 140 S N -0.000 115.636 115.700 -0.106 0.000 2.515 140 S HA 0.290 4.760 4.470 0.000 0.000 0.285 140 S C 1.007 175.584 174.600 -0.038 0.000 1.265 140 S CA 0.354 58.514 58.200 -0.067 0.000 1.079 140 S CB 0.248 63.427 63.200 -0.036 0.000 0.877 140 S HN 0.631 nan 8.310 nan 0.000 0.493 141 G N 4.760 113.539 108.800 -0.035 0.000 2.141 141 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 141 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 141 G C 0.734 175.648 174.900 0.023 0.000 0.982 141 G CA 0.527 45.628 45.100 0.002 0.000 0.662 141 G HN 0.914 nan 8.290 nan 0.000 0.527 142 R N 0.344 120.832 120.500 -0.021 0.000 2.189 142 R HA 0.166 4.506 4.340 0.000 0.000 0.218 142 R C 0.880 177.223 176.300 0.072 0.000 1.074 142 R CA 0.939 57.056 56.100 0.028 0.000 0.991 142 R CB 0.074 30.271 30.300 -0.172 0.000 0.883 142 R HN 0.468 nan 8.270 nan 0.000 0.457 143 E N 1.599 121.816 120.200 0.027 0.000 2.223 143 E HA 0.208 4.558 4.350 0.000 0.000 0.282 143 E C -0.765 175.892 176.600 0.095 0.000 1.046 143 E CA -0.294 56.137 56.400 0.051 0.000 0.857 143 E CB 0.673 30.379 29.700 0.011 0.000 1.055 143 E HN 0.231 nan 8.360 nan 0.000 0.409 147 D N 2.441 122.816 120.400 -0.042 0.000 2.737 147 D HA -0.200 4.440 4.640 0.000 0.000 0.233 147 D C 0.713 176.988 176.300 -0.043 0.000 1.155 147 D CA 2.227 56.208 54.000 -0.032 0.000 0.667 147 D CB -1.084 39.707 40.800 -0.016 0.000 1.060 147 D HN 1.068 nan 8.370 nan 0.000 0.427 148 G N -1.007 107.746 108.800 -0.079 0.000 2.159 148 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 148 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 148 G C -0.116 174.709 174.900 -0.126 0.000 0.977 148 G CA 0.383 45.426 45.100 -0.094 0.000 0.652 148 G HN 0.386 nan 8.290 nan 0.000 0.531 149 E N -0.588 119.539 120.200 -0.121 0.000 2.199 149 E HA 0.426 4.776 4.350 0.000 0.000 0.265 149 E C -0.203 176.357 176.600 -0.066 0.000 0.882 149 E CA -1.001 55.362 56.400 -0.061 0.000 0.759 149 E CB 0.789 30.500 29.700 0.018 0.000 1.148 149 E HN 0.330 nan 8.360 nan 0.000 0.412 150 W N 2.649 123.991 121.300 0.069 0.000 2.193 150 W HA 0.077 4.737 4.660 0.000 0.000 0.338 150 W C 0.531 177.080 176.519 0.049 0.000 1.310 150 W CA -0.208 57.176 57.345 0.066 0.000 1.243 150 W CB 0.326 29.830 29.460 0.073 0.000 1.165 150 W HN 0.263 nan 8.180 nan 0.000 0.566 151 L N 4.274 125.677 121.223 0.299 0.000 2.281 151 L HA 0.369 4.709 4.340 0.000 0.000 0.285 151 L C -0.190 176.774 176.870 0.156 0.000 1.074 151 L CA -0.780 54.164 54.840 0.173 0.000 0.817 151 L CB 0.130 42.265 42.059 0.127 0.000 1.168 151 L HN 0.091 nan 8.230 nan 0.000 0.434 152 V N 2.118 122.102 119.914 0.117 0.000 2.495 152 V HA 0.243 4.363 4.120 0.000 0.000 0.298 152 V C 0.388 176.519 176.094 0.062 0.000 1.031 152 V CA -0.647 61.705 62.300 0.086 0.000 0.871 152 V CB 1.980 33.852 31.823 0.082 0.000 0.988 152 V HN 0.736 nan 8.190 nan 0.000 0.432 153 T N 4.594 119.178 114.554 0.050 0.000 2.934 153 T HA 0.061 4.411 4.350 0.000 0.000 0.306 153 T C 0.105 174.825 174.700 0.033 0.000 1.042 153 T CA 0.211 62.334 62.100 0.038 0.000 1.145 153 T CB 0.101 68.988 68.868 0.031 0.000 0.982 153 T HN 0.762 nan 8.240 nan 0.000 0.544 154 D N 0.000 120.417 120.400 0.028 0.000 6.856 154 D HA 0.000 4.640 4.640 0.000 0.000 0.175 154 D CA 0.000 54.014 54.000 0.024 0.000 0.868 154 D CB 0.000 40.813 40.800 0.021 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683