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 1kff_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYVT ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 3.964 3.960 0.006 0.000 0.244 16 G C 0.000 174.827 174.900 -0.122 0.000 0.946 16 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 17 I N 2.216 122.524 120.570 -0.436 0.000 2.315 17 I HA 0.023 4.196 4.170 0.006 0.000 0.248 17 I C 1.203 177.268 176.117 -0.087 0.000 1.117 17 I CA 1.008 62.101 61.300 -0.345 0.000 1.404 17 I CB -0.386 37.233 38.000 -0.635 0.000 1.071 17 I HN 0.107 nan 8.210 nan 0.000 0.419 18 T N 1.678 116.123 114.554 -0.182 0.000 2.908 18 T HA 0.395 4.749 4.350 0.006 0.000 0.301 18 T C 0.330 174.952 174.700 -0.130 0.000 1.019 18 T CA 0.839 62.835 62.100 -0.174 0.000 1.152 18 T CB 0.558 69.326 68.868 -0.166 0.000 0.966 18 T HN 0.685 nan 8.240 nan 0.000 0.540 19 G N 2.450 111.143 108.800 -0.178 0.000 2.332 19 G HA2 0.258 4.222 3.960 0.006 0.000 0.265 19 G HA3 0.258 4.222 3.960 0.006 0.000 0.265 19 G C -1.017 173.686 174.900 -0.329 0.000 1.329 19 G CA -0.849 44.093 45.100 -0.262 0.000 0.949 19 G HN 0.652 nan 8.290 nan 0.000 0.476 20 T N 1.027 115.301 114.554 -0.467 0.000 2.833 20 T HA 0.603 4.956 4.350 0.006 0.000 0.297 20 T C -1.210 173.113 174.700 -0.628 0.000 1.015 20 T CA 0.067 61.898 62.100 -0.448 0.000 0.963 20 T CB 0.600 69.268 68.868 -0.333 0.000 0.955 20 T HN 0.457 nan 8.240 nan 0.000 0.449 21 W N 2.154 123.192 121.300 -0.437 0.000 2.799 21 W HA 0.706 5.374 4.660 0.013 0.000 0.349 21 W C -1.020 175.277 176.519 -0.369 0.000 1.100 21 W CA -0.919 56.290 57.345 -0.227 0.000 1.174 21 W CB 1.189 30.711 29.460 0.104 0.000 1.427 21 W HN 0.525 nan 8.180 nan 0.000 0.547 22 Y N 1.794 122.417 120.300 0.538 0.000 2.492 22 Y HA 0.279 4.833 4.550 0.007 0.000 0.346 22 Y C 0.421 176.471 175.900 0.250 0.000 0.997 22 Y CA -1.336 56.963 58.100 0.333 0.000 1.025 22 Y CB 1.396 39.956 38.460 0.166 0.000 1.263 22 Y HN 0.420 nan 8.280 nan 0.000 0.454 23 N N 0.990 119.798 118.700 0.181 0.000 2.491 23 N HA 0.062 4.806 4.740 0.006 0.000 0.279 23 N C 0.741 176.253 175.510 0.003 0.000 1.236 23 N CA -0.608 52.318 53.050 -0.206 0.000 0.982 23 N CB 0.556 38.680 38.487 -0.604 0.000 1.194 23 N HN 0.678 nan 8.380 nan 0.000 0.582 24 Q N -0.342 119.441 119.800 -0.029 0.000 2.364 24 Q HA -0.010 4.334 4.340 0.006 0.000 0.207 24 Q C 1.176 177.199 176.000 0.038 0.000 0.970 24 Q CA 1.349 57.170 55.803 0.029 0.000 0.888 24 Q CB -0.472 28.290 28.738 0.039 0.000 0.951 24 Q HN 0.716 nan 8.270 nan 0.000 0.469 25 L N -0.849 120.399 121.223 0.042 0.000 2.693 25 L HA 0.371 4.715 4.340 0.006 0.000 0.235 25 L C 1.011 177.919 176.870 0.063 0.000 1.127 25 L CA 0.391 55.260 54.840 0.048 0.000 0.914 25 L CB 0.506 42.596 42.059 0.051 0.000 1.193 25 L HN 0.407 nan 8.230 nan 0.000 0.502 26 G N -0.842 108.012 108.800 0.089 0.000 2.184 26 G HA2 -0.218 3.746 3.960 0.006 0.000 0.206 26 G HA3 -0.218 3.746 3.960 0.006 0.000 0.206 26 G C 0.240 175.228 174.900 0.146 0.000 0.995 26 G CA -0.020 45.142 45.100 0.104 0.000 0.651 26 G HN 0.201 nan 8.290 nan 0.000 0.511 27 S N 0.692 116.486 115.700 0.158 0.000 2.601 27 S HA 0.658 5.132 4.470 0.006 0.000 0.271 27 S C 0.292 174.954 174.600 0.103 0.000 1.305 27 S CA 0.384 58.665 58.200 0.136 0.000 1.022 27 S CB 1.506 64.849 63.200 0.237 0.000 0.940 27 S HN 0.422 nan 8.310 nan 0.000 0.525 28 T N 2.764 117.278 114.554 -0.066 0.000 2.829 28 T HA 0.505 4.858 4.350 0.006 0.000 0.280 28 T C -1.185 173.336 174.700 -0.298 0.000 0.999 28 T CA -0.345 61.681 62.100 -0.124 0.000 0.983 28 T CB 0.658 69.481 68.868 -0.075 0.000 0.968 28 T HN 0.436 nan 8.240 nan 0.000 0.446 29 F N 4.268 123.984 119.950 -0.390 0.000 2.434 29 F HA 0.602 5.132 4.527 0.005 0.000 0.355 29 F C -1.191 174.428 175.800 -0.301 0.000 1.115 29 F CA -1.788 55.947 58.000 -0.442 0.000 1.010 29 F CB 0.371 39.058 39.000 -0.521 0.000 1.234 29 F HN 0.443 nan 8.300 nan 0.000 0.439 30 I N 7.824 128.138 120.570 -0.427 0.000 2.291 30 I HA 0.393 4.567 4.170 0.006 0.000 0.290 30 I C -0.635 175.131 176.117 -0.585 0.000 1.050 30 I CA -0.805 60.237 61.300 -0.430 0.000 1.245 30 I CB 1.105 38.955 38.000 -0.250 0.000 1.405 30 I HN 0.414 nan 8.210 nan 0.000 0.478 31 V N 5.505 125.004 119.914 -0.692 0.000 2.914 31 V HA 0.593 4.717 4.120 0.006 0.000 0.314 31 V C -0.313 175.528 176.094 -0.420 0.000 1.084 31 V CA -0.031 61.852 62.300 -0.694 0.000 0.963 31 V CB 2.693 33.802 31.823 -1.191 0.000 1.025 31 V HN 0.710 nan 8.190 nan 0.000 0.432 32 T N 5.230 119.585 114.554 -0.331 0.000 2.792 32 T HA 0.733 5.086 4.350 0.006 0.000 0.280 32 T C -0.297 174.252 174.700 -0.253 0.000 0.990 32 T CA 0.024 61.978 62.100 -0.244 0.000 0.960 32 T CB 1.403 70.171 68.868 -0.167 0.000 0.939 32 T HN 1.130 nan 8.240 nan 0.000 0.439 33 A N 2.680 125.328 122.820 -0.287 0.000 2.260 33 A HA 0.759 5.083 4.320 0.006 0.000 0.308 33 A C 0.695 178.222 177.584 -0.095 0.000 1.254 33 A CA -0.584 51.252 52.037 -0.334 0.000 0.874 33 A CB 0.292 18.836 19.000 -0.759 0.000 1.153 33 A HN 0.941 nan 8.150 nan 0.000 0.527 34 G N 0.112 108.954 108.800 0.071 0.000 2.462 34 G HA2 0.508 4.472 3.960 0.006 0.000 0.319 34 G HA3 0.508 4.472 3.960 0.006 0.000 0.319 34 G C 0.980 175.987 174.900 0.178 0.000 1.171 34 G CA 0.065 45.224 45.100 0.099 0.000 0.920 34 G HN 1.223 nan 8.290 nan 0.000 0.499 35 A N 0.266 123.140 122.820 0.089 0.000 1.972 35 A HA -0.045 4.279 4.320 0.006 0.000 0.219 35 A C 1.698 179.298 177.584 0.026 0.000 1.169 35 A CA 2.015 54.092 52.037 0.067 0.000 0.635 35 A CB -0.256 18.763 19.000 0.032 0.000 0.810 35 A HN 0.602 nan 8.150 nan 0.000 0.446 36 D N -1.842 118.572 120.400 0.023 0.000 2.325 36 D HA 0.301 4.945 4.640 0.006 0.000 0.234 36 D C 1.079 177.348 176.300 -0.051 0.000 1.122 36 D CA 0.668 54.659 54.000 -0.014 0.000 0.850 36 D CB -0.721 40.081 40.800 0.002 0.000 0.921 36 D HN 0.717 nan 8.370 nan 0.000 0.513 37 G N -0.580 108.167 108.800 -0.088 0.000 2.157 37 G HA2 -0.161 3.803 3.960 0.006 0.000 0.248 37 G HA3 -0.161 3.803 3.960 0.006 0.000 0.248 37 G C 0.435 175.395 174.900 0.099 0.000 0.979 37 G CA -0.004 44.956 45.100 -0.234 0.000 0.650 37 G HN 0.814 nan 8.290 nan 0.000 0.529 38 A N 0.088 123.019 122.820 0.186 0.000 2.363 38 A HA 0.753 5.077 4.320 0.006 0.000 0.270 38 A C 0.309 178.001 177.584 0.180 0.000 1.121 38 A CA -0.060 52.071 52.037 0.158 0.000 0.800 38 A CB 0.496 19.544 19.000 0.080 0.000 1.052 38 A HN 0.826 nan 8.150 nan 0.000 0.493 39 L N 2.592 123.888 121.223 0.120 0.000 2.296 39 L HA 0.600 4.943 4.340 0.006 0.000 0.286 39 L C 0.298 177.154 176.870 -0.025 0.000 1.023 39 L CA -0.369 54.471 54.840 -0.000 0.000 0.812 39 L CB 1.984 44.046 42.059 0.005 0.000 1.223 39 L HN 0.906 nan 8.230 nan 0.000 0.421 40 T N -0.506 113.992 114.554 -0.094 0.000 2.903 40 T HA 0.950 5.304 4.350 0.006 0.000 0.299 40 T C -0.180 174.425 174.700 -0.158 0.000 1.093 40 T CA -0.343 61.706 62.100 -0.085 0.000 1.002 40 T CB 2.597 71.432 68.868 -0.056 0.000 1.127 40 T HN 0.903 nan 8.240 nan 0.000 0.488 41 G N 0.404 109.130 108.800 -0.123 0.000 2.367 41 G HA2 0.515 4.479 3.960 0.006 0.000 0.272 41 G HA3 0.515 4.479 3.960 0.006 0.000 0.272 41 G C -0.868 173.989 174.900 -0.071 0.000 1.271 41 G CA -0.037 44.971 45.100 -0.153 0.000 0.893 41 G HN 1.619 nan 8.290 nan 0.000 0.485 42 T N -2.174 112.334 114.554 -0.077 0.000 2.916 42 T HA 0.666 5.020 4.350 0.006 0.000 0.298 42 T C -1.738 173.022 174.700 0.100 0.000 1.031 42 T CA -0.502 61.617 62.100 0.031 0.000 0.993 42 T CB 1.880 70.759 68.868 0.018 0.000 1.045 42 T HN 1.039 nan 8.240 nan 0.000 0.454 43 Y N 3.280 123.654 120.300 0.123 0.000 2.352 43 Y HA 0.643 5.197 4.550 0.007 0.000 0.339 43 Y C -0.980 175.109 175.900 0.314 0.000 0.992 43 Y CA -0.626 57.604 58.100 0.215 0.000 1.100 43 Y CB 1.603 40.214 38.460 0.252 0.000 1.192 43 Y HN 0.703 nan 8.280 nan 0.000 0.458 44 V N 5.304 125.288 119.914 0.118 0.000 2.444 44 V HA 0.349 4.473 4.120 0.006 0.000 0.294 44 V C -0.053 176.172 176.094 0.220 0.000 1.022 44 V CA -0.890 61.541 62.300 0.218 0.000 0.850 44 V CB 1.505 33.377 31.823 0.081 0.000 0.992 44 V HN 0.897 nan 8.190 nan 0.000 0.426 45 T N 1.877 116.651 114.554 0.367 0.000 2.754 45 T HA 0.504 4.857 4.350 0.006 0.000 0.286 45 T C 1.584 176.384 174.700 0.167 0.000 0.997 45 T CA 0.148 62.422 62.100 0.290 0.000 0.982 45 T CB 1.334 70.364 68.868 0.270 0.000 1.027 45 T HN 0.855 nan 8.240 nan 0.000 0.529 46 A N 0.672 123.566 122.820 0.123 0.000 1.927 46 A HA -0.207 4.117 4.320 0.006 0.000 0.220 46 A C 2.434 180.059 177.584 0.069 0.000 1.185 46 A CA 2.353 54.443 52.037 0.087 0.000 0.639 46 A CB -1.080 17.957 19.000 0.061 0.000 0.820 46 A HN 0.950 nan 8.150 nan 0.000 0.451 47 R N -0.725 119.812 120.500 0.062 0.000 2.103 47 R HA -0.061 4.283 4.340 0.006 0.000 0.242 47 R C 1.414 177.740 176.300 0.042 0.000 1.142 47 R CA 1.838 57.963 56.100 0.042 0.000 0.960 47 R CB -0.795 29.525 30.300 0.034 0.000 0.858 47 R HN 1.113 nan 8.270 nan 0.000 0.439 48 G N 0.359 109.196 108.800 0.061 0.000 2.198 48 G HA2 -0.301 3.663 3.960 0.006 0.000 0.257 48 G HA3 -0.301 3.663 3.960 0.006 0.000 0.257 48 G C -0.691 174.224 174.900 0.024 0.000 1.042 48 G CA 0.360 45.492 45.100 0.053 0.000 0.791 48 G HN 0.686 nan 8.290 nan 0.000 0.502 49 N N -0.801 117.902 118.700 0.005 0.000 2.604 49 N HA 0.737 5.481 4.740 0.006 0.000 0.297 49 N C 1.482 176.959 175.510 -0.055 0.000 1.266 49 N CA -0.160 52.870 53.050 -0.034 0.000 0.961 49 N CB 0.679 39.130 38.487 -0.060 0.000 1.166 49 N HN 0.505 nan 8.380 nan 0.000 0.601 50 A N -0.239 122.520 122.820 -0.101 0.000 1.969 50 A HA -0.116 4.208 4.320 0.006 0.000 0.218 50 A C 1.359 178.833 177.584 -0.183 0.000 1.169 50 A CA 1.226 53.199 52.037 -0.106 0.000 0.635 50 A CB -0.686 18.254 19.000 -0.100 0.000 0.810 50 A HN 0.739 nan 8.150 nan 0.000 0.445 51 E N 0.475 120.466 120.200 -0.348 0.000 2.516 51 E HA -0.022 4.331 4.350 0.006 0.000 0.199 51 E C 1.376 177.902 176.600 -0.123 0.000 1.069 51 E CA 0.835 56.974 56.400 -0.434 0.000 0.876 51 E CB -0.134 29.264 29.700 -0.504 0.000 0.843 51 E HN 0.689 nan 8.360 nan 0.000 0.530 52 S N -0.389 115.280 115.700 -0.052 0.000 2.602 52 S HA 0.263 4.737 4.470 0.006 0.000 0.240 52 S C 0.395 175.070 174.600 0.125 0.000 0.992 52 S CA -0.732 57.531 58.200 0.105 0.000 0.971 52 S CB 0.220 63.513 63.200 0.154 0.000 0.855 52 S HN -0.048 nan 8.310 nan 0.000 0.481 53 R N 0.761 121.208 120.500 -0.090 0.000 2.312 53 R HA 0.625 4.969 4.340 0.006 0.000 0.311 53 R C -1.551 174.616 176.300 -0.221 0.000 1.004 53 R CA -0.393 55.704 56.100 -0.006 0.000 0.902 53 R CB 0.793 31.099 30.300 0.010 0.000 1.073 53 R HN 0.334 nan 8.270 nan 0.000 0.457 54 Y N 0.125 120.546 120.300 0.203 0.000 2.512 54 Y HA 0.309 4.863 4.550 0.007 0.000 0.348 54 Y C -0.087 175.865 175.900 0.088 0.000 0.990 54 Y CA -1.087 57.100 58.100 0.146 0.000 1.033 54 Y CB 1.785 40.332 38.460 0.145 0.000 1.259 54 Y HN 0.193 nan 8.280 nan 0.000 0.461 55 V N 4.406 124.426 119.914 0.176 0.000 2.583 55 V HA 0.344 4.468 4.120 0.006 0.000 0.287 55 V C -0.312 175.835 176.094 0.088 0.000 1.051 55 V CA -0.412 61.945 62.300 0.095 0.000 1.010 55 V CB 0.848 32.703 31.823 0.054 0.000 0.988 55 V HN 0.574 nan 8.190 nan 0.000 0.478 56 L N 3.187 124.457 121.223 0.078 0.000 2.341 56 L HA 1.020 5.363 4.340 0.006 0.000 0.267 56 L C -0.376 176.538 176.870 0.074 0.000 1.009 56 L CA -0.092 54.806 54.840 0.098 0.000 0.819 56 L CB 2.310 44.455 42.059 0.143 0.000 1.323 56 L HN 0.560 nan 8.230 nan 0.000 0.425 57 T N 0.306 114.932 114.554 0.121 0.000 2.900 57 T HA 0.906 5.260 4.350 0.006 0.000 0.303 57 T C -0.527 174.285 174.700 0.186 0.000 1.142 57 T CA 0.129 62.293 62.100 0.107 0.000 1.007 57 T CB 1.488 70.399 68.868 0.071 0.000 1.156 57 T HN 1.364 nan 8.240 nan 0.000 0.490 58 G N 2.385 111.285 108.800 0.168 0.000 2.490 58 G HA2 0.680 4.644 3.960 0.006 0.000 0.308 58 G HA3 0.680 4.644 3.960 0.006 0.000 0.308 58 G C -2.000 173.011 174.900 0.183 0.000 1.286 58 G CA -0.851 44.379 45.100 0.217 0.000 0.825 58 G HN 0.775 nan 8.290 nan 0.000 0.479 59 R N -1.068 119.560 120.500 0.213 0.000 2.774 59 R HA 0.631 4.975 4.340 0.006 0.000 0.272 59 R C -1.676 174.799 176.300 0.292 0.000 1.000 59 R CA -0.779 55.452 56.100 0.218 0.000 0.906 59 R CB 1.904 32.273 30.300 0.115 0.000 1.227 59 R HN 0.970 nan 8.270 nan 0.000 0.468 60 Y N -2.063 118.270 120.300 0.055 0.000 2.588 60 Y HA 0.402 4.957 4.550 0.009 0.000 0.343 60 Y C -0.990 174.932 175.900 0.036 0.000 1.065 60 Y CA -1.614 56.516 58.100 0.050 0.000 1.038 60 Y CB 1.257 39.733 38.460 0.028 0.000 1.297 60 Y HN 0.496 nan 8.280 nan 0.000 0.467 61 D N 1.724 122.092 120.400 -0.053 0.000 2.342 61 D HA 0.103 4.746 4.640 0.006 0.000 0.260 61 D C 0.751 176.869 176.300 -0.302 0.000 1.278 61 D CA 0.671 54.586 54.000 -0.142 0.000 0.910 61 D CB 0.917 41.723 40.800 0.010 0.000 1.079 61 D HN 0.692 nan 8.370 nan 0.000 0.496 62 S N 2.308 117.718 115.700 -0.482 0.000 2.603 62 S HA 0.203 4.677 4.470 0.006 0.000 0.220 62 S C 0.812 175.347 174.600 -0.109 0.000 0.967 62 S CA -0.127 57.834 58.200 -0.398 0.000 0.920 62 S CB 0.353 63.282 63.200 -0.453 0.000 0.773 62 S HN 0.445 nan 8.310 nan 0.000 0.529 63 A N 2.905 125.683 122.820 -0.071 0.000 3.159 63 A HA 0.583 4.907 4.320 0.006 0.000 0.330 63 A C -2.449 175.144 177.584 0.014 0.000 1.032 63 A CA -1.391 50.638 52.037 -0.013 0.000 0.841 63 A CB 0.395 19.384 19.000 -0.019 0.000 1.093 63 A HN 0.381 nan 8.150 nan 0.000 0.478 64 P HA 0.372 nan 4.420 nan 0.000 0.272 64 P C 0.351 177.683 177.300 0.053 0.000 1.240 64 P CA -0.000 63.138 63.100 0.064 0.000 0.791 64 P CB 0.848 32.614 31.700 0.110 0.000 0.978 65 A N 1.270 124.120 122.820 0.050 0.000 2.466 65 A HA 0.244 4.568 4.320 0.006 0.000 0.238 65 A C 1.244 178.855 177.584 0.045 0.000 1.074 65 A CA 0.366 52.427 52.037 0.041 0.000 0.774 65 A CB -0.665 18.357 19.000 0.037 0.000 1.015 65 A HN 0.640 nan 8.150 nan 0.000 0.498 66 T N -1.376 113.201 114.554 0.037 0.000 3.244 66 T HA 0.186 4.540 4.350 0.006 0.000 0.254 66 T C -0.021 174.700 174.700 0.034 0.000 1.024 66 T CA 0.423 62.546 62.100 0.039 0.000 0.920 66 T CB -0.404 68.484 68.868 0.033 0.000 1.042 66 T HN 0.681 nan 8.240 nan 0.000 0.572 67 D N 0.150 120.570 120.400 0.033 0.000 2.427 67 D HA 0.324 4.968 4.640 0.006 0.000 0.224 67 D C 1.508 177.824 176.300 0.026 0.000 1.157 67 D CA -0.166 53.850 54.000 0.027 0.000 0.828 67 D CB -0.403 40.410 40.800 0.023 0.000 0.974 67 D HN 0.430 nan 8.370 nan 0.000 0.498 68 G N -0.386 108.432 108.800 0.031 0.000 2.194 68 G HA2 -0.260 3.703 3.960 0.006 0.000 0.236 68 G HA3 -0.260 3.703 3.960 0.006 0.000 0.236 68 G C 0.390 175.306 174.900 0.027 0.000 0.987 68 G CA 0.127 45.243 45.100 0.026 0.000 0.635 68 G HN 0.423 nan 8.290 nan 0.000 0.520 69 S N 0.511 116.232 115.700 0.035 0.000 2.603 69 S HA 0.609 5.082 4.470 0.006 0.000 0.268 69 S C 1.097 175.727 174.600 0.050 0.000 1.317 69 S CA 0.016 58.239 58.200 0.038 0.000 1.012 69 S CB 1.459 64.684 63.200 0.042 0.000 0.926 69 S HN 1.283 nan 8.310 nan 0.000 0.539 70 G N 0.551 109.381 108.800 0.050 0.000 2.667 70 G HA2 0.374 4.337 3.960 0.006 0.000 0.250 70 G HA3 0.374 4.337 3.960 0.006 0.000 0.250 70 G C -0.556 174.419 174.900 0.124 0.000 1.212 70 G CA -0.484 44.660 45.100 0.074 0.000 0.874 70 G HN 0.578 nan 8.290 nan 0.000 0.561 71 T N 1.082 115.758 114.554 0.203 0.000 2.762 71 T HA 0.513 4.867 4.350 0.006 0.000 0.303 71 T C 0.662 175.494 174.700 0.219 0.000 0.977 71 T CA 0.015 62.261 62.100 0.243 0.000 0.961 71 T CB 0.871 69.959 68.868 0.367 0.000 0.944 71 T HN 0.804 nan 8.240 nan 0.000 0.481 72 A N 4.321 127.239 122.820 0.163 0.000 2.477 72 A HA 0.640 4.964 4.320 0.006 0.000 0.246 72 A C -0.172 177.522 177.584 0.182 0.000 1.078 72 A CA -0.282 51.842 52.037 0.145 0.000 0.770 72 A CB -0.338 18.721 19.000 0.098 0.000 1.011 72 A HN 0.800 nan 8.150 nan 0.000 0.494 73 L N -0.486 120.849 121.223 0.187 0.000 2.720 73 L HA 1.000 5.344 4.340 0.006 0.000 0.261 73 L C -0.131 176.865 176.870 0.211 0.000 1.046 73 L CA -0.178 54.803 54.840 0.235 0.000 0.886 73 L CB 1.230 43.457 42.059 0.280 0.000 1.493 73 L HN 1.082 nan 8.230 nan 0.000 0.407 74 G N -1.055 107.899 108.800 0.256 0.000 2.742 74 G HA2 0.650 4.614 3.960 0.006 0.000 0.296 74 G HA3 0.650 4.614 3.960 0.006 0.000 0.296 74 G C -2.393 172.725 174.900 0.364 0.000 1.436 74 G CA -0.324 44.893 45.100 0.195 0.000 0.928 74 G HN 1.279 nan 8.290 nan 0.000 0.520 75 W N 0.009 121.371 121.300 0.103 0.000 3.062 75 W HA 0.829 5.493 4.660 0.007 0.000 0.336 75 W C -1.027 175.587 176.519 0.158 0.000 1.224 75 W CA -1.311 56.092 57.345 0.096 0.000 1.159 75 W CB 1.285 30.772 29.460 0.046 0.000 1.454 75 W HN 0.575 nan 8.180 nan 0.000 0.569 76 T N 1.903 116.640 114.554 0.305 0.000 2.861 76 T HA 0.579 4.933 4.350 0.006 0.000 0.287 76 T C -1.385 173.402 174.700 0.146 0.000 1.003 76 T CA -0.624 61.569 62.100 0.156 0.000 0.977 76 T CB 1.726 70.629 68.868 0.059 0.000 0.996 76 T HN 0.417 nan 8.240 nan 0.000 0.448 77 V N 2.345 122.248 119.914 -0.017 0.000 2.444 77 V HA 0.702 4.826 4.120 0.006 0.000 0.294 77 V C 0.171 175.853 176.094 -0.686 0.000 1.022 77 V CA -1.050 61.024 62.300 -0.377 0.000 0.850 77 V CB 1.394 32.788 31.823 -0.715 0.000 0.992 77 V HN 1.107 nan 8.190 nan 0.000 0.426 78 A N 4.218 126.761 122.820 -0.461 0.000 2.309 78 A HA 0.470 4.794 4.320 0.006 0.000 0.290 78 A C -0.315 177.003 177.584 -0.444 0.000 1.206 78 A CA -0.360 51.446 52.037 -0.386 0.000 0.850 78 A CB 0.030 18.957 19.000 -0.121 0.000 1.118 78 A HN 0.943 nan 8.150 nan 0.000 0.523 79 W N 2.831 124.074 121.300 -0.094 0.000 1.830 79 W HA 0.278 4.942 4.660 0.007 0.000 0.461 79 W C 0.835 177.408 176.519 0.091 0.000 0.613 79 W CA 0.053 57.257 57.345 -0.235 0.000 2.422 79 W CB 0.090 29.367 29.460 -0.305 0.000 1.059 79 W HN 0.568 nan 8.180 nan 0.000 0.479 80 K N 2.539 123.160 120.400 0.368 0.000 2.443 80 K HA 0.220 4.544 4.320 0.006 0.000 0.252 80 K C -0.421 176.353 176.600 0.292 0.000 0.933 80 K CA -0.451 56.013 56.287 0.296 0.000 0.792 80 K CB 1.037 33.607 32.500 0.117 0.000 1.185 80 K HN 0.175 nan 8.250 nan 0.000 0.425 81 N N 1.734 120.534 118.700 0.167 0.000 3.566 81 N HA 0.194 4.938 4.740 0.006 0.000 0.354 81 N C 0.084 175.555 175.510 -0.065 0.000 1.632 81 N CA -0.541 52.505 53.050 -0.006 0.000 0.690 81 N CB -0.192 38.180 38.487 -0.193 0.000 2.273 81 N HN 0.346 nan 8.380 nan 0.000 0.643 82 N N -1.426 117.150 118.700 -0.208 0.000 2.494 82 N HA 0.067 4.811 4.740 0.006 0.000 0.182 82 N C 0.189 175.385 175.510 -0.523 0.000 1.076 82 N CA 0.779 53.579 53.050 -0.417 0.000 0.908 82 N CB -0.179 37.926 38.487 -0.635 0.000 0.967 82 N HN 0.466 nan 8.380 nan 0.000 0.449 83 Y N -0.486 119.801 120.300 -0.022 0.000 2.498 83 Y HA 0.367 4.921 4.550 0.006 0.000 0.259 83 Y C 0.469 176.380 175.900 0.019 0.000 1.086 83 Y CA -0.072 58.026 58.100 -0.005 0.000 1.287 83 Y CB 0.747 39.199 38.460 -0.015 0.000 1.146 83 Y HN -0.246 nan 8.280 nan 0.000 0.523 84 R N 0.144 120.751 120.500 0.179 0.000 2.680 84 R HA 0.365 4.708 4.340 0.006 0.000 0.269 84 R C -1.781 174.595 176.300 0.126 0.000 1.026 84 R CA -0.896 55.295 56.100 0.151 0.000 0.889 84 R CB 1.727 32.152 30.300 0.208 0.000 1.241 84 R HN -0.145 nan 8.270 nan 0.000 0.463 85 N N 0.376 119.091 118.700 0.026 0.000 2.549 85 N HA 0.270 5.014 4.740 0.006 0.000 0.290 85 N C -0.653 174.722 175.510 -0.224 0.000 1.122 85 N CA -0.215 52.774 53.050 -0.102 0.000 0.885 85 N CB 2.055 40.382 38.487 -0.266 0.000 1.455 85 N HN 0.739 nan 8.380 nan 0.000 0.521 86 A N 2.110 124.891 122.820 -0.065 0.000 2.208 86 A HA 0.115 4.439 4.320 0.006 0.000 0.209 86 A C 0.038 177.638 177.584 0.025 0.000 1.161 86 A CA 0.387 52.408 52.037 -0.027 0.000 0.782 86 A CB -0.906 18.107 19.000 0.022 0.000 0.816 86 A HN 0.935 nan 8.150 nan 0.000 0.477 87 H N 0.115 119.245 119.070 0.101 0.000 2.677 87 H HA -0.131 4.428 4.556 0.006 0.000 0.321 87 H C 0.090 175.456 175.328 0.063 0.000 1.171 87 H CA 0.448 56.537 56.048 0.068 0.000 1.139 87 H CB -1.893 27.893 29.762 0.041 0.000 1.515 87 H HN 0.733 nan 8.280 nan 0.000 0.423 88 S N -1.192 114.619 115.700 0.184 0.000 2.587 88 S HA 0.890 5.363 4.470 0.006 0.000 0.269 88 S C -0.956 173.765 174.600 0.201 0.000 1.154 88 S CA -0.580 57.726 58.200 0.176 0.000 0.824 88 S CB 2.536 65.835 63.200 0.164 0.000 1.118 88 S HN 0.981 nan 8.310 nan 0.000 0.462 89 A N 1.036 123.926 122.820 0.116 0.000 2.427 89 A HA 0.799 5.123 4.320 0.006 0.000 0.298 89 A C -0.483 177.071 177.584 -0.050 0.000 1.036 89 A CA -0.689 51.304 52.037 -0.072 0.000 0.701 89 A CB 1.590 20.540 19.000 -0.082 0.000 1.250 89 A HN 0.832 nan 8.150 nan 0.000 0.412 90 T N 2.287 116.749 114.554 -0.154 0.000 2.829 90 T HA 0.669 5.023 4.350 0.006 0.000 0.282 90 T C 0.247 174.722 174.700 -0.376 0.000 0.990 90 T CA -0.009 61.895 62.100 -0.327 0.000 1.028 90 T CB 1.210 69.707 68.868 -0.618 0.000 0.951 90 T HN 0.969 nan 8.240 nan 0.000 0.460 91 T N 0.259 114.608 114.554 -0.343 0.000 2.829 91 T HA 0.576 4.929 4.350 0.006 0.000 0.280 91 T C -0.921 173.575 174.700 -0.339 0.000 0.999 91 T CA -0.922 61.036 62.100 -0.236 0.000 0.983 91 T CB 1.092 69.891 68.868 -0.114 0.000 0.968 91 T HN 0.582 nan 8.240 nan 0.000 0.446 92 W N 1.954 122.910 121.300 -0.573 0.000 2.376 92 W HA 0.545 5.205 4.660 0.001 0.000 0.312 92 W C 0.081 176.277 176.519 -0.538 0.000 1.060 92 W CA -0.919 56.017 57.345 -0.683 0.000 1.221 92 W CB 2.026 30.624 29.460 -1.437 0.000 1.281 92 W HN 0.686 nan 8.180 nan 0.000 0.456 93 S N 2.417 118.077 115.700 -0.066 0.000 2.498 93 S HA 0.857 5.331 4.470 0.006 0.000 0.317 93 S C -0.086 174.532 174.600 0.030 0.000 1.090 93 S CA -0.073 58.115 58.200 -0.020 0.000 1.089 93 S CB 1.078 64.272 63.200 -0.011 0.000 0.997 93 S HN 0.737 nan 8.310 nan 0.000 0.470 94 G N 2.811 111.648 108.800 0.063 0.000 2.494 94 G HA2 0.550 4.514 3.960 0.006 0.000 0.308 94 G HA3 0.550 4.514 3.960 0.006 0.000 0.308 94 G C -2.103 172.872 174.900 0.125 0.000 1.263 94 G CA -0.715 44.445 45.100 0.100 0.000 0.840 94 G HN 0.847 nan 8.290 nan 0.000 0.479 95 Q N -1.219 118.662 119.800 0.135 0.000 2.345 95 Q HA 0.598 4.942 4.340 0.006 0.000 0.275 95 Q C -1.938 174.160 176.000 0.164 0.000 1.063 95 Q CA -1.056 54.838 55.803 0.150 0.000 0.819 95 Q CB 2.629 31.435 28.738 0.114 0.000 1.356 95 Q HN 0.748 nan 8.270 nan 0.000 0.418 96 Y N 1.924 122.254 120.300 0.050 0.000 2.316 96 Y HA 0.527 5.079 4.550 0.003 0.000 0.331 96 Y C -1.390 174.553 175.900 0.072 0.000 1.083 96 Y CA -0.474 57.641 58.100 0.024 0.000 1.206 96 Y CB 1.309 39.770 38.460 0.003 0.000 1.195 96 Y HN 0.504 nan 8.280 nan 0.000 0.497 97 V N 7.373 126.972 119.914 -0.525 0.000 2.378 97 V HA 0.548 4.672 4.120 0.006 0.000 0.288 97 V C 0.562 176.234 176.094 -0.703 0.000 1.016 97 V CA -0.343 61.698 62.300 -0.431 0.000 0.840 97 V CB 0.921 32.652 31.823 -0.153 0.000 0.994 97 V HN 1.066 nan 8.190 nan 0.000 0.431 98 G N 2.452 110.887 108.800 -0.608 0.000 2.543 98 G HA2 0.777 4.740 3.960 0.006 0.000 0.290 98 G HA3 0.777 4.740 3.960 0.006 0.000 0.290 98 G C 0.293 175.143 174.900 -0.083 0.000 1.310 98 G CA 0.213 45.114 45.100 -0.332 0.000 1.025 98 G HN 1.506 nan 8.290 nan 0.000 0.502 99 G N -1.649 107.161 108.800 0.017 0.000 2.378 99 G HA2 0.455 4.419 3.960 0.006 0.000 0.198 99 G HA3 0.455 4.419 3.960 0.006 0.000 0.198 99 G C -0.068 174.857 174.900 0.042 0.000 1.223 99 G CA 0.065 45.183 45.100 0.030 0.000 1.088 99 G HN 1.943 nan 8.290 nan 0.000 0.530 100 A N -0.360 122.481 122.820 0.034 0.000 2.331 100 A HA 0.688 5.012 4.320 0.006 0.000 0.283 100 A C 0.733 178.342 177.584 0.042 0.000 1.142 100 A CA 1.132 53.190 52.037 0.036 0.000 0.812 100 A CB 0.195 19.211 19.000 0.027 0.000 1.074 100 A HN 1.811 nan 8.150 nan 0.000 0.497 101 E N -1.119 119.113 120.200 0.053 0.000 2.386 101 E HA -0.165 4.189 4.350 0.006 0.000 0.263 101 E C 0.172 176.833 176.600 0.101 0.000 1.080 101 E CA 0.925 57.368 56.400 0.072 0.000 0.761 101 E CB -2.601 27.132 29.700 0.055 0.000 1.311 101 E HN 1.427 nan 8.360 nan 0.000 0.396 102 A N 1.615 124.513 122.820 0.130 0.000 2.540 102 A HA 0.367 4.691 4.320 0.006 0.000 0.239 102 A C 0.971 178.782 177.584 0.377 0.000 1.061 102 A CA 0.825 52.987 52.037 0.207 0.000 0.758 102 A CB 0.285 19.491 19.000 0.344 0.000 0.991 102 A HN 0.369 nan 8.150 nan 0.000 0.502 103 R N 1.419 122.085 120.500 0.275 0.000 2.774 103 R HA 0.754 5.098 4.340 0.006 0.000 0.272 103 R C -1.728 174.655 176.300 0.139 0.000 1.000 103 R CA -0.865 55.433 56.100 0.331 0.000 0.906 103 R CB 1.356 31.790 30.300 0.223 0.000 1.227 103 R HN 0.444 nan 8.270 nan 0.000 0.468 104 I N 1.921 122.555 120.570 0.106 0.000 2.382 104 I HA 0.272 4.446 4.170 0.006 0.000 0.285 104 I C -0.952 175.307 176.117 0.237 0.000 1.007 104 I CA -0.869 60.467 61.300 0.060 0.000 1.142 104 I CB 1.820 39.692 38.000 -0.213 0.000 1.289 104 I HN 0.596 nan 8.210 nan 0.000 0.453 105 N N 4.440 123.254 118.700 0.189 0.000 2.422 105 N HA 0.461 5.205 4.740 0.006 0.000 0.266 105 N C -0.415 175.225 175.510 0.216 0.000 1.007 105 N CA -0.418 52.752 53.050 0.200 0.000 0.941 105 N CB 1.481 40.043 38.487 0.124 0.000 1.115 105 N HN 0.599 nan 8.380 nan 0.000 0.492 106 T N -0.858 113.870 114.554 0.289 0.000 2.916 106 T HA 0.459 4.813 4.350 0.006 0.000 0.292 106 T C -0.731 174.102 174.700 0.221 0.000 1.064 106 T CA -0.939 61.323 62.100 0.271 0.000 1.011 106 T CB 1.645 70.767 68.868 0.424 0.000 1.152 106 T HN 0.277 nan 8.240 nan 0.000 0.510 107 Q N 0.869 120.742 119.800 0.121 0.000 2.345 107 Q HA 0.553 4.897 4.340 0.006 0.000 0.268 107 Q C -1.151 174.838 176.000 -0.019 0.000 1.054 107 Q CA -0.970 54.825 55.803 -0.014 0.000 0.835 107 Q CB 2.465 31.165 28.738 -0.064 0.000 1.339 107 Q HN 0.845 nan 8.270 nan 0.000 0.447 108 W N 2.227 123.411 121.300 -0.195 0.000 2.950 108 W HA 0.739 5.401 4.660 0.003 0.000 0.340 108 W C -2.169 174.154 176.519 -0.326 0.000 1.139 108 W CA -1.066 56.027 57.345 -0.421 0.000 1.188 108 W CB 0.786 29.725 29.460 -0.869 0.000 1.426 108 W HN 0.439 nan 8.180 nan 0.000 0.531 109 L N 3.872 125.146 121.223 0.084 0.000 2.381 109 L HA 0.522 4.866 4.340 0.006 0.000 0.274 109 L C -0.721 176.187 176.870 0.065 0.000 0.988 109 L CA -0.971 53.915 54.840 0.077 0.000 0.824 109 L CB 2.261 44.304 42.059 -0.027 0.000 1.263 109 L HN 0.485 nan 8.230 nan 0.000 0.410 110 L N 3.022 124.327 121.223 0.135 0.000 2.316 110 L HA 0.560 4.903 4.340 0.006 0.000 0.280 110 L C -0.722 176.157 176.870 0.016 0.000 1.006 110 L CA 0.076 54.927 54.840 0.018 0.000 0.836 110 L CB 1.508 43.543 42.059 -0.040 0.000 1.221 110 L HN 0.555 nan 8.230 nan 0.000 0.418 111 T N 2.618 117.173 114.554 0.002 0.000 2.794 111 T HA 0.436 4.789 4.350 0.006 0.000 0.280 111 T C -0.189 174.518 174.700 0.010 0.000 0.987 111 T CA -0.353 61.745 62.100 -0.004 0.000 0.993 111 T CB 1.554 70.417 68.868 -0.009 0.000 0.939 111 T HN 0.612 nan 8.240 nan 0.000 0.449 112 S N 1.364 117.061 115.700 -0.005 0.000 2.617 112 S HA 0.657 5.131 4.470 0.006 0.000 0.283 112 S C 0.700 175.304 174.600 0.006 0.000 1.189 112 S CA -0.944 57.263 58.200 0.011 0.000 1.036 112 S CB 1.393 64.587 63.200 -0.010 0.000 1.014 112 S HN 0.884 nan 8.310 nan 0.000 0.522 113 G N 1.451 110.269 108.800 0.030 0.000 2.380 113 G HA2 0.498 4.462 3.960 0.006 0.000 0.262 113 G HA3 0.498 4.462 3.960 0.006 0.000 0.262 113 G C -0.037 174.850 174.900 -0.023 0.000 1.243 113 G CA -0.268 44.834 45.100 0.005 0.000 0.865 113 G HN 0.757 nan 8.290 nan 0.000 0.513 114 T N -1.482 113.052 114.554 -0.032 0.000 2.787 114 T HA 0.718 5.072 4.350 0.006 0.000 0.297 114 T C 0.367 175.049 174.700 -0.030 0.000 1.221 114 T CA -0.238 61.837 62.100 -0.042 0.000 1.006 114 T CB 1.331 70.162 68.868 -0.063 0.000 1.328 114 T HN 0.824 nan 8.240 nan 0.000 0.509 115 T N -1.015 113.525 114.554 -0.024 0.000 2.788 115 T HA 0.363 4.717 4.350 0.006 0.000 0.287 115 T C 1.055 175.760 174.700 0.009 0.000 1.007 115 T CA -0.437 61.659 62.100 -0.007 0.000 1.005 115 T CB 0.481 69.350 68.868 0.001 0.000 1.012 115 T HN 0.724 nan 8.240 nan 0.000 0.530 116 E N 0.508 120.720 120.200 0.020 0.000 2.204 116 E HA -0.072 4.282 4.350 0.006 0.000 0.195 116 E C 2.320 178.962 176.600 0.071 0.000 0.990 116 E CA 1.021 57.444 56.400 0.038 0.000 0.821 116 E CB -0.338 29.382 29.700 0.033 0.000 0.750 116 E HN 0.788 nan 8.360 nan 0.000 0.477 117 A N 0.838 123.700 122.820 0.071 0.000 2.066 117 A HA -0.093 4.231 4.320 0.006 0.000 0.218 117 A C 1.546 179.246 177.584 0.193 0.000 1.157 117 A CA 1.028 53.138 52.037 0.121 0.000 0.670 117 A CB -0.197 18.858 19.000 0.093 0.000 0.804 117 A HN 0.172 nan 8.150 nan 0.000 0.453 118 N N -0.724 118.026 118.700 0.083 0.000 2.236 118 N HA 0.262 5.006 4.740 0.006 0.000 0.196 118 N C 1.462 176.863 175.510 -0.181 0.000 1.114 118 N CA 0.369 53.392 53.050 -0.045 0.000 0.859 118 N CB 0.170 38.608 38.487 -0.083 0.000 0.982 118 N HN 0.421 nan 8.380 nan 0.000 0.493 119 A N 1.667 124.477 122.820 -0.015 0.000 2.024 119 A HA -0.157 4.167 4.320 0.006 0.000 0.220 119 A C 1.839 179.397 177.584 -0.044 0.000 1.164 119 A CA 0.901 52.924 52.037 -0.024 0.000 0.643 119 A CB -0.828 18.200 19.000 0.046 0.000 0.806 119 A HN 0.715 nan 8.150 nan 0.000 0.451 120 W N 0.899 122.197 121.300 -0.004 0.000 2.465 120 W HA -0.033 4.630 4.660 0.005 0.000 0.268 120 W C 0.651 177.166 176.519 -0.006 0.000 1.242 120 W CA 1.042 58.383 57.345 -0.006 0.000 1.248 120 W CB -0.399 29.057 29.460 -0.007 0.000 1.118 120 W HN 0.494 nan 8.180 nan 0.000 0.587 121 K N 1.219 121.038 120.400 -0.969 0.000 2.861 121 K HA 0.281 4.605 4.320 0.006 0.000 0.210 121 K C 0.959 177.304 176.600 -0.425 0.000 1.112 121 K CA 0.399 56.179 56.287 -0.844 0.000 1.076 121 K CB 0.022 31.722 32.500 -1.332 0.000 0.853 121 K HN -0.054 nan 8.250 nan 0.000 0.463 122 S N -0.671 114.875 115.700 -0.256 0.000 2.528 122 S HA 0.026 4.500 4.470 0.006 0.000 0.219 122 S C 0.399 174.942 174.600 -0.096 0.000 0.985 122 S CA -0.188 57.922 58.200 -0.151 0.000 0.914 122 S CB -0.008 63.136 63.200 -0.093 0.000 0.776 122 S HN 0.210 nan 8.310 nan 0.000 0.526 123 T N 2.521 117.022 114.554 -0.087 0.000 2.809 123 T HA 0.593 4.947 4.350 0.006 0.000 0.284 123 T C -0.611 174.068 174.700 -0.034 0.000 0.992 123 T CA -0.561 61.513 62.100 -0.043 0.000 0.957 123 T CB 1.517 70.368 68.868 -0.029 0.000 0.942 123 T HN 0.151 nan 8.240 nan 0.000 0.439 124 L N 2.750 123.980 121.223 0.011 0.000 2.379 124 L HA 0.806 5.149 4.340 0.006 0.000 0.269 124 L C -0.159 176.707 176.870 -0.006 0.000 1.084 124 L CA -0.872 53.989 54.840 0.035 0.000 0.802 124 L CB 1.473 43.618 42.059 0.144 0.000 1.175 124 L HN 0.341 nan 8.230 nan 0.000 0.448 125 V N 1.258 121.035 119.914 -0.228 0.000 2.709 125 V HA 0.964 5.088 4.120 0.006 0.000 0.308 125 V C -0.272 175.222 176.094 -1.000 0.000 1.062 125 V CA 0.227 62.211 62.300 -0.527 0.000 0.901 125 V CB 1.641 33.278 31.823 -0.310 0.000 1.003 125 V HN 0.844 nan 8.190 nan 0.000 0.425 126 G N 4.282 111.963 108.800 -1.866 0.000 2.731 126 G HA2 0.705 4.669 3.960 0.006 0.000 0.309 126 G HA3 0.705 4.669 3.960 0.006 0.000 0.309 126 G C -1.543 172.512 174.900 -1.409 0.000 1.273 126 G CA -0.143 43.983 45.100 -1.624 0.000 0.798 126 G HN 1.465 nan 8.290 nan 0.000 0.509 127 H N -1.494 117.181 119.070 -0.657 0.000 2.930 127 H HA 0.822 5.381 4.556 0.005 0.000 0.371 127 H C -1.920 173.516 175.328 0.180 0.000 1.169 127 H CA -0.950 54.967 56.048 -0.218 0.000 1.157 127 H CB 2.688 32.379 29.762 -0.119 0.000 1.789 127 H HN 0.327 nan 8.280 nan 0.000 0.547 128 D N 0.999 121.649 120.400 0.417 0.000 2.732 128 D HA 0.422 5.066 4.640 0.006 0.000 0.229 128 D C -0.791 175.662 176.300 0.255 0.000 1.152 128 D CA -0.451 53.747 54.000 0.330 0.000 0.854 128 D CB 2.726 43.779 40.800 0.421 0.000 1.590 128 D HN 0.644 nan 8.370 nan 0.000 0.468 129 T N 1.459 116.063 114.554 0.082 0.000 2.824 129 T HA 0.549 4.903 4.350 0.006 0.000 0.282 129 T C -0.734 173.981 174.700 0.025 0.000 0.993 129 T CA -0.414 61.779 62.100 0.154 0.000 0.967 129 T CB 0.518 69.479 68.868 0.155 0.000 0.960 129 T HN 0.064 nan 8.240 nan 0.000 0.441 130 F N 2.110 122.203 119.950 0.239 0.000 2.480 130 F HA 0.699 5.229 4.527 0.006 0.000 0.329 130 F C 0.977 177.057 175.800 0.466 0.000 1.091 130 F CA -0.575 57.615 58.000 0.317 0.000 0.972 130 F CB 2.203 41.333 39.000 0.216 0.000 1.150 130 F HN 0.571 nan 8.300 nan 0.000 0.467 131 T N -1.864 113.138 114.554 0.748 0.000 2.841 131 T HA 0.377 4.731 4.350 0.006 0.000 0.296 131 T C 0.247 175.257 174.700 0.517 0.000 1.166 131 T CA -1.056 61.460 62.100 0.692 0.000 1.007 131 T CB 2.055 71.144 68.868 0.368 0.000 1.253 131 T HN 0.541 nan 8.240 nan 0.000 0.511 132 K N -0.138 120.314 120.400 0.087 0.000 2.486 132 K HA 0.244 4.568 4.320 0.006 0.000 0.194 132 K C 0.158 176.833 176.600 0.126 0.000 1.033 132 K CA 0.263 56.437 56.287 -0.188 0.000 1.004 132 K CB 0.121 32.322 32.500 -0.499 0.000 0.798 132 K HN 0.349 nan 8.250 nan 0.000 0.495 133 V N 1.564 121.584 119.914 0.176 0.000 2.547 133 V HA 0.178 4.302 4.120 0.006 0.000 0.299 133 V C 0.161 176.263 176.094 0.013 0.000 1.040 133 V CA -0.845 61.508 62.300 0.089 0.000 0.913 133 V CB 1.878 33.722 31.823 0.035 0.000 0.992 133 V HN 0.044 nan 8.190 nan 0.000 0.449 134 K N 0.000 120.205 120.400 -0.324 0.000 2.780 134 K HA 0.000 4.324 4.320 0.006 0.000 0.191 134 K CA 0.000 55.925 56.287 -0.604 0.000 0.838 134 K CB 0.000 31.838 32.500 -1.104 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543