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 1swt_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHATFTKV 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 3.962 3.960 0.003 0.000 0.244 16 G C 0.000 174.744 174.900 -0.261 0.000 0.946 16 G CA 0.000 45.013 45.100 -0.146 0.000 0.502 17 I N 2.345 122.614 120.570 -0.502 0.000 2.315 17 I HA 0.047 4.218 4.170 0.003 0.000 0.248 17 I C 1.198 177.344 176.117 0.050 0.000 1.117 17 I CA 1.084 62.237 61.300 -0.245 0.000 1.404 17 I CB -0.458 37.235 38.000 -0.512 0.000 1.071 17 I HN 0.119 nan 8.210 nan 0.000 0.419 18 T N 2.053 116.561 114.554 -0.077 0.000 2.822 18 T HA 0.387 4.739 4.350 0.003 0.000 0.288 18 T C 0.367 175.045 174.700 -0.037 0.000 0.991 18 T CA 0.819 62.894 62.100 -0.043 0.000 1.176 18 T CB 0.124 68.949 68.868 -0.071 0.000 0.951 18 T HN 0.687 nan 8.240 nan 0.000 0.526 19 G N 2.806 111.586 108.800 -0.033 0.000 2.356 19 G HA2 0.330 4.292 3.960 0.003 0.000 0.266 19 G HA3 0.330 4.292 3.960 0.003 0.000 0.266 19 G C -1.036 173.733 174.900 -0.218 0.000 1.312 19 G CA -0.866 44.129 45.100 -0.177 0.000 0.922 19 G HN 0.646 nan 8.290 nan 0.000 0.480 20 T N 0.481 114.788 114.554 -0.411 0.000 2.823 20 T HA 0.658 5.010 4.350 0.003 0.000 0.279 20 T C -1.336 173.001 174.700 -0.606 0.000 0.998 20 T CA 0.111 61.995 62.100 -0.360 0.000 0.994 20 T CB 1.165 69.909 68.868 -0.206 0.000 0.960 20 T HN 0.472 nan 8.240 nan 0.000 0.448 21 W N 2.326 123.319 121.300 -0.511 0.000 3.033 21 W HA 0.652 5.313 4.660 0.002 0.000 0.336 21 W C -1.074 175.308 176.519 -0.229 0.000 1.173 21 W CA -1.008 56.018 57.345 -0.531 0.000 1.185 21 W CB 1.246 30.116 29.460 -0.984 0.000 1.425 21 W HN 0.743 nan 8.180 nan 0.000 0.536 22 Y N 0.120 120.574 120.300 0.256 0.000 2.588 22 Y HA 0.711 5.262 4.550 0.002 0.000 0.343 22 Y C -0.578 175.506 175.900 0.306 0.000 1.065 22 Y CA -1.653 56.608 58.100 0.269 0.000 1.038 22 Y CB 0.952 39.467 38.460 0.092 0.000 1.297 22 Y HN 0.458 nan 8.280 nan 0.000 0.467 23 N N -0.176 118.730 118.700 0.343 0.000 2.432 23 N HA 0.196 4.938 4.740 0.003 0.000 0.292 23 N C -0.058 175.539 175.510 0.145 0.000 1.193 23 N CA -0.909 52.149 53.050 0.013 0.000 0.878 23 N CB 1.334 39.600 38.487 -0.369 0.000 1.252 23 N HN 0.875 nan 8.380 nan 0.000 0.520 24 Q N 0.037 119.887 119.800 0.083 0.000 2.466 24 Q HA 0.092 4.434 4.340 0.003 0.000 0.210 24 Q C 0.491 176.529 176.000 0.064 0.000 0.961 24 Q CA 0.543 56.402 55.803 0.093 0.000 0.953 24 Q CB -0.331 28.453 28.738 0.077 0.000 1.011 24 Q HN 0.639 nan 8.270 nan 0.000 0.516 25 L N -0.038 121.224 121.223 0.064 0.000 2.395 25 L HA 0.115 4.456 4.340 0.003 0.000 0.218 25 L C 1.338 178.245 176.870 0.061 0.000 1.130 25 L CA 0.822 55.698 54.840 0.061 0.000 0.826 25 L CB -0.122 41.980 42.059 0.072 0.000 0.941 25 L HN 0.633 nan 8.230 nan 0.000 0.451 26 G N -1.107 107.739 108.800 0.077 0.000 2.195 26 G HA2 -0.251 3.711 3.960 0.003 0.000 0.224 26 G HA3 -0.251 3.711 3.960 0.003 0.000 0.224 26 G C 0.400 175.349 174.900 0.082 0.000 0.990 26 G CA 0.180 45.312 45.100 0.052 0.000 0.639 26 G HN 0.278 nan 8.290 nan 0.000 0.514 27 S N 0.796 116.576 115.700 0.132 0.000 2.566 27 S HA 0.544 5.015 4.470 0.003 0.000 0.280 27 S C 0.362 175.039 174.600 0.128 0.000 1.343 27 S CA 1.068 59.355 58.200 0.146 0.000 1.036 27 S CB 1.185 64.549 63.200 0.273 0.000 0.866 27 S HN 0.633 nan 8.310 nan 0.000 0.526 28 T N 2.641 117.176 114.554 -0.031 0.000 2.923 28 T HA 0.633 4.985 4.350 0.003 0.000 0.311 28 T C -1.014 173.561 174.700 -0.209 0.000 1.183 28 T CA -0.610 61.464 62.100 -0.043 0.000 1.020 28 T CB 0.933 69.805 68.868 0.007 0.000 1.165 28 T HN 0.529 nan 8.240 nan 0.000 0.482 29 F N 0.567 120.336 119.950 -0.301 0.000 2.626 29 F HA 0.928 5.457 4.527 0.003 0.000 0.311 29 F C -2.176 173.533 175.800 -0.152 0.000 1.088 29 F CA -1.529 56.279 58.000 -0.320 0.000 0.949 29 F CB 0.843 39.542 39.000 -0.502 0.000 1.322 29 F HN 0.320 nan 8.300 nan 0.000 0.461 30 I N 3.184 123.801 120.570 0.079 0.000 2.465 30 I HA 0.740 4.912 4.170 0.003 0.000 0.291 30 I C -0.823 175.336 176.117 0.070 0.000 1.014 30 I CA -0.942 60.364 61.300 0.010 0.000 1.093 30 I CB 1.750 39.743 38.000 -0.011 0.000 1.267 30 I HN 0.731 nan 8.210 nan 0.000 0.431 31 V N 4.504 124.441 119.914 0.039 0.000 3.049 31 V HA 0.670 4.791 4.120 0.003 0.000 0.309 31 V C -0.953 175.121 176.094 -0.033 0.000 1.148 31 V CA -0.149 62.148 62.300 -0.005 0.000 0.990 31 V CB 2.844 34.653 31.823 -0.022 0.000 1.039 31 V HN 0.784 nan 8.190 nan 0.000 0.430 32 T N 4.523 119.044 114.554 -0.056 0.000 2.792 32 T HA 0.749 5.100 4.350 0.003 0.000 0.280 32 T C -0.393 174.261 174.700 -0.076 0.000 0.990 32 T CA 0.066 62.131 62.100 -0.058 0.000 0.960 32 T CB 1.378 70.225 68.868 -0.035 0.000 0.939 32 T HN 1.117 nan 8.240 nan 0.000 0.439 33 A N 2.749 125.502 122.820 -0.111 0.000 2.249 33 A HA 0.789 5.110 4.320 0.003 0.000 0.314 33 A C 0.604 178.207 177.584 0.032 0.000 1.290 33 A CA -0.624 51.331 52.037 -0.137 0.000 0.893 33 A CB 0.454 19.170 19.000 -0.474 0.000 1.165 33 A HN 0.928 nan 8.150 nan 0.000 0.530 34 G N 0.091 108.987 108.800 0.161 0.000 2.488 34 G HA2 0.517 4.479 3.960 0.003 0.000 0.318 34 G HA3 0.517 4.479 3.960 0.003 0.000 0.318 34 G C 0.933 175.936 174.900 0.172 0.000 1.188 34 G CA 0.048 45.227 45.100 0.132 0.000 0.944 34 G HN 1.239 nan 8.290 nan 0.000 0.495 35 A N 0.033 122.908 122.820 0.091 0.000 2.070 35 A HA -0.021 4.301 4.320 0.003 0.000 0.220 35 A C 1.781 179.373 177.584 0.012 0.000 1.159 35 A CA 1.943 54.017 52.037 0.061 0.000 0.656 35 A CB -0.228 18.794 19.000 0.036 0.000 0.800 35 A HN 0.645 nan 8.150 nan 0.000 0.453 36 D N -1.904 118.505 120.400 0.015 0.000 2.349 36 D HA 0.211 4.853 4.640 0.003 0.000 0.224 36 D C 1.176 177.444 176.300 -0.054 0.000 1.029 36 D CA 0.930 54.921 54.000 -0.015 0.000 0.879 36 D CB -0.567 40.234 40.800 0.002 0.000 0.906 36 D HN 0.741 nan 8.370 nan 0.000 0.528 37 G N -0.244 108.497 108.800 -0.099 0.000 2.176 37 G HA2 -0.154 3.807 3.960 0.003 0.000 0.253 37 G HA3 -0.154 3.807 3.960 0.003 0.000 0.253 37 G C 0.464 175.364 174.900 -0.000 0.000 0.979 37 G CA 0.189 45.132 45.100 -0.263 0.000 0.641 37 G HN 0.819 nan 8.290 nan 0.000 0.530 38 A N -0.308 122.581 122.820 0.117 0.000 2.286 38 A HA 0.823 5.145 4.320 0.003 0.000 0.286 38 A C -0.319 177.380 177.584 0.191 0.000 1.097 38 A CA -0.172 51.947 52.037 0.136 0.000 0.821 38 A CB 0.919 19.960 19.000 0.069 0.000 1.076 38 A HN 0.826 nan 8.150 nan 0.000 0.490 39 L N 1.156 122.446 121.223 0.112 0.000 2.333 39 L HA 0.629 4.971 4.340 0.003 0.000 0.280 39 L C -0.196 176.658 176.870 -0.027 0.000 1.004 39 L CA 0.387 55.235 54.840 0.013 0.000 0.820 39 L CB 1.674 43.728 42.059 -0.008 0.000 1.247 39 L HN 0.746 nan 8.230 nan 0.000 0.416 40 T N 2.163 116.683 114.554 -0.056 0.000 2.991 40 T HA 0.866 5.218 4.350 0.003 0.000 0.303 40 T C -0.027 174.633 174.700 -0.068 0.000 1.015 40 T CA -0.482 61.588 62.100 -0.050 0.000 1.007 40 T CB 1.903 70.758 68.868 -0.021 0.000 1.034 40 T HN 0.857 nan 8.240 nan 0.000 0.446 41 G N 0.919 109.675 108.800 -0.074 0.000 2.450 41 G HA2 0.658 4.619 3.960 0.003 0.000 0.273 41 G HA3 0.658 4.619 3.960 0.003 0.000 0.273 41 G C -1.401 173.480 174.900 -0.031 0.000 1.221 41 G CA -0.308 44.761 45.100 -0.052 0.000 0.900 41 G HN 0.779 nan 8.290 nan 0.000 0.483 42 T N -1.296 113.262 114.554 0.006 0.000 2.900 42 T HA 0.616 4.967 4.350 0.003 0.000 0.303 42 T C -2.242 172.538 174.700 0.133 0.000 1.142 42 T CA -0.370 61.765 62.100 0.058 0.000 1.007 42 T CB 1.627 70.530 68.868 0.059 0.000 1.156 42 T HN 0.757 nan 8.240 nan 0.000 0.490 43 Y N 2.082 122.411 120.300 0.049 0.000 2.409 43 Y HA 0.644 5.195 4.550 0.003 0.000 0.343 43 Y C -0.398 175.659 175.900 0.261 0.000 0.973 43 Y CA -0.967 57.202 58.100 0.115 0.000 1.064 43 Y CB 1.753 40.199 38.460 -0.024 0.000 1.207 43 Y HN 0.711 nan 8.280 nan 0.000 0.452 44 E N 3.660 124.027 120.200 0.278 0.000 2.185 44 E HA 0.373 4.724 4.350 0.003 0.000 0.261 44 E C -1.369 175.433 176.600 0.337 0.000 0.879 44 E CA -0.486 56.121 56.400 0.344 0.000 0.756 44 E CB 1.233 31.032 29.700 0.166 0.000 1.152 44 E HN 0.556 nan 8.360 nan 0.000 0.416 45 S N 2.693 118.693 115.700 0.500 0.000 2.554 45 S HA 0.503 4.975 4.470 0.003 0.000 0.278 45 S C 0.580 175.286 174.600 0.177 0.000 1.242 45 S CA 0.128 58.558 58.200 0.383 0.000 1.051 45 S CB 1.383 64.717 63.200 0.223 0.000 0.986 45 S HN 0.642 nan 8.310 nan 0.000 0.502 46 A N 3.688 126.584 122.820 0.127 0.000 2.220 46 A HA 0.418 4.740 4.320 0.003 0.000 0.211 46 A C 0.657 178.255 177.584 0.022 0.000 1.176 46 A CA 0.588 52.665 52.037 0.066 0.000 0.834 46 A CB -0.265 18.771 19.000 0.060 0.000 0.868 46 A HN 1.111 nan 8.150 nan 0.000 0.488 47 V N -4.990 114.920 119.914 -0.008 0.000 3.126 47 V HA 0.914 5.035 4.120 0.003 0.000 0.314 47 V C 0.465 176.473 176.094 -0.144 0.000 1.138 47 V CA -0.359 61.907 62.300 -0.058 0.000 1.034 47 V CB 0.655 32.448 31.823 -0.050 0.000 1.075 47 V HN 1.827 nan 8.190 nan 0.000 0.442 48 G N 1.248 109.958 108.800 -0.151 0.000 2.632 48 G HA2 -0.260 3.702 3.960 0.003 0.000 0.224 48 G HA3 -0.260 3.702 3.960 0.003 0.000 0.224 48 G C -0.182 174.607 174.900 -0.186 0.000 1.341 48 G CA 0.241 45.213 45.100 -0.215 0.000 0.880 48 G HN 1.573 nan 8.290 nan 0.000 0.566 49 N N 1.085 119.654 118.700 -0.219 0.000 2.968 49 N HA 0.524 5.265 4.740 0.003 0.000 0.271 49 N C -0.040 175.402 175.510 -0.113 0.000 1.174 49 N CA 0.368 53.339 53.050 -0.132 0.000 1.096 49 N CB -0.339 38.082 38.487 -0.110 0.000 1.403 49 N HN 1.248 nan 8.380 nan 0.000 0.522 50 A N 2.592 125.386 122.820 -0.044 0.000 2.577 50 A HA 0.410 4.731 4.320 0.003 0.000 0.297 50 A C -1.359 176.322 177.584 0.162 0.000 1.060 50 A CA -0.802 51.291 52.037 0.095 0.000 0.697 50 A CB 1.407 20.356 19.000 -0.085 0.000 1.281 50 A HN 0.642 nan 8.150 nan 0.000 0.402 51 E N 1.574 121.940 120.200 0.276 0.000 2.321 51 E HA 0.681 5.032 4.350 0.003 0.000 0.281 51 E C -0.202 176.449 176.600 0.086 0.000 0.910 51 E CA 0.027 56.508 56.400 0.135 0.000 0.770 51 E CB 1.640 31.358 29.700 0.031 0.000 1.225 51 E HN 1.706 nan 8.360 nan 0.000 0.417 52 S N 1.307 117.012 115.700 0.008 0.000 3.784 52 S HA -0.147 4.325 4.470 0.003 0.000 0.636 52 S C -0.714 173.925 174.600 0.065 0.000 2.075 52 S CA 0.126 58.272 58.200 -0.091 0.000 2.280 52 S CB -0.237 62.718 63.200 -0.409 0.000 0.330 52 S HN 0.704 nan 8.310 nan 0.000 1.762 53 R N 0.304 120.784 120.500 -0.032 0.000 2.428 53 R HA 0.574 4.916 4.340 0.003 0.000 0.294 53 R C -1.103 175.169 176.300 -0.047 0.000 1.000 53 R CA -0.090 56.057 56.100 0.079 0.000 0.960 53 R CB 0.727 31.053 30.300 0.044 0.000 1.076 53 R HN 0.573 nan 8.270 nan 0.000 0.475 54 Y N -0.332 120.042 120.300 0.124 0.000 2.536 54 Y HA 0.259 4.810 4.550 0.003 0.000 0.347 54 Y C 0.317 176.207 175.900 -0.016 0.000 1.000 54 Y CA -1.104 57.021 58.100 0.042 0.000 1.051 54 Y CB 1.873 40.306 38.460 -0.045 0.000 1.259 54 Y HN 0.163 nan 8.280 nan 0.000 0.468 55 V N 4.291 124.260 119.914 0.093 0.000 2.637 55 V HA 0.147 4.269 4.120 0.003 0.000 0.296 55 V C -0.291 175.793 176.094 -0.015 0.000 1.046 55 V CA -0.141 62.175 62.300 0.027 0.000 1.066 55 V CB 0.609 32.438 31.823 0.010 0.000 0.968 55 V HN 0.534 nan 8.190 nan 0.000 0.483 56 L N 3.742 124.945 121.223 -0.033 0.000 2.381 56 L HA 0.988 5.330 4.340 0.003 0.000 0.268 56 L C -0.518 176.321 176.870 -0.051 0.000 0.997 56 L CA 0.037 54.838 54.840 -0.064 0.000 0.818 56 L CB 2.401 44.359 42.059 -0.167 0.000 1.310 56 L HN 0.577 nan 8.230 nan 0.000 0.416 57 T N 1.453 116.005 114.554 -0.003 0.000 2.923 57 T HA 0.914 5.266 4.350 0.003 0.000 0.311 57 T C -0.545 174.207 174.700 0.087 0.000 1.183 57 T CA 0.139 62.251 62.100 0.019 0.000 1.020 57 T CB 1.379 70.259 68.868 0.019 0.000 1.165 57 T HN 1.379 nan 8.240 nan 0.000 0.482 58 G N 2.609 111.463 108.800 0.090 0.000 2.490 58 G HA2 0.672 4.634 3.960 0.003 0.000 0.308 58 G HA3 0.672 4.634 3.960 0.003 0.000 0.308 58 G C -2.049 172.929 174.900 0.130 0.000 1.286 58 G CA -0.781 44.404 45.100 0.141 0.000 0.825 58 G HN 0.721 nan 8.290 nan 0.000 0.479 59 R N -1.159 119.439 120.500 0.163 0.000 2.808 59 R HA 0.676 5.017 4.340 0.003 0.000 0.272 59 R C -1.567 174.887 176.300 0.257 0.000 0.995 59 R CA -0.698 55.500 56.100 0.164 0.000 0.917 59 R CB 1.716 32.063 30.300 0.078 0.000 1.217 59 R HN 0.978 nan 8.270 nan 0.000 0.471 60 Y N -2.381 117.943 120.300 0.039 0.000 2.638 60 Y HA 0.397 4.948 4.550 0.003 0.000 0.335 60 Y C -1.035 174.885 175.900 0.034 0.000 1.155 60 Y CA -1.510 56.616 58.100 0.043 0.000 1.046 60 Y CB 1.018 39.497 38.460 0.032 0.000 1.303 60 Y HN 0.427 nan 8.280 nan 0.000 0.460 61 D N 1.571 121.972 120.400 0.002 0.000 2.342 61 D HA 0.126 4.767 4.640 0.003 0.000 0.260 61 D C 0.694 176.903 176.300 -0.152 0.000 1.278 61 D CA 0.671 54.623 54.000 -0.080 0.000 0.910 61 D CB 0.800 41.632 40.800 0.053 0.000 1.079 61 D HN 0.686 nan 8.370 nan 0.000 0.496 62 S N 2.239 117.715 115.700 -0.373 0.000 2.631 62 S HA 0.283 4.754 4.470 0.003 0.000 0.217 62 S C 0.708 175.289 174.600 -0.030 0.000 0.958 62 S CA -0.189 57.867 58.200 -0.239 0.000 0.920 62 S CB 0.344 63.334 63.200 -0.351 0.000 0.776 62 S HN 0.419 nan 8.310 nan 0.000 0.517 63 A N 2.444 125.257 122.820 -0.013 0.000 3.409 63 A HA 0.551 4.872 4.320 0.003 0.000 0.282 63 A C -2.574 175.032 177.584 0.037 0.000 1.064 63 A CA -1.139 50.909 52.037 0.018 0.000 0.889 63 A CB 0.221 19.219 19.000 -0.003 0.000 1.251 63 A HN 0.405 nan 8.150 nan 0.000 0.538 64 P HA 0.395 nan 4.420 nan 0.000 0.270 64 P C 0.480 177.816 177.300 0.059 0.000 1.223 64 P CA 0.090 63.235 63.100 0.076 0.000 0.785 64 P CB 0.782 32.550 31.700 0.114 0.000 0.923 65 A N 1.414 124.266 122.820 0.054 0.000 2.429 65 A HA 0.309 4.630 4.320 0.003 0.000 0.242 65 A C 1.102 178.714 177.584 0.047 0.000 1.088 65 A CA 0.508 52.571 52.037 0.043 0.000 0.784 65 A CB -0.573 18.450 19.000 0.038 0.000 1.038 65 A HN 0.665 nan 8.150 nan 0.000 0.501 66 T N -2.263 112.314 114.554 0.039 0.000 3.266 66 T HA 0.223 4.574 4.350 0.003 0.000 0.278 66 T C -0.042 174.678 174.700 0.032 0.000 1.010 66 T CA 0.388 62.511 62.100 0.039 0.000 0.909 66 T CB -0.271 68.618 68.868 0.035 0.000 1.122 66 T HN 0.651 nan 8.240 nan 0.000 0.536 67 D N 0.840 121.259 120.400 0.031 0.000 2.328 67 D HA 0.257 4.898 4.640 0.003 0.000 0.226 67 D C 1.661 177.976 176.300 0.025 0.000 1.066 67 D CA 0.348 54.363 54.000 0.025 0.000 0.861 67 D CB -0.591 40.223 40.800 0.023 0.000 0.912 67 D HN 0.565 nan 8.370 nan 0.000 0.521 68 G N -0.054 108.764 108.800 0.029 0.000 2.157 68 G HA2 -0.258 3.703 3.960 0.003 0.000 0.239 68 G HA3 -0.258 3.703 3.960 0.003 0.000 0.239 68 G C 0.380 175.296 174.900 0.027 0.000 0.982 68 G CA 0.229 45.344 45.100 0.026 0.000 0.650 68 G HN 0.657 nan 8.290 nan 0.000 0.527 69 S N -0.246 115.475 115.700 0.035 0.000 2.645 69 S HA 0.759 5.230 4.470 0.003 0.000 0.266 69 S C 0.965 175.596 174.600 0.052 0.000 1.258 69 S CA 0.015 58.238 58.200 0.039 0.000 0.990 69 S CB 1.845 65.070 63.200 0.041 0.000 0.967 69 S HN 1.511 nan 8.310 nan 0.000 0.556 70 G N -0.392 108.442 108.800 0.057 0.000 2.557 70 G HA2 0.503 4.464 3.960 0.003 0.000 0.292 70 G HA3 0.503 4.464 3.960 0.003 0.000 0.292 70 G C -0.827 174.148 174.900 0.125 0.000 1.237 70 G CA -0.716 44.431 45.100 0.078 0.000 0.978 70 G HN 0.683 nan 8.290 nan 0.000 0.498 71 T N 0.811 115.480 114.554 0.192 0.000 2.743 71 T HA 0.555 4.907 4.350 0.003 0.000 0.292 71 T C 0.535 175.364 174.700 0.215 0.000 0.972 71 T CA -0.042 62.194 62.100 0.227 0.000 0.967 71 T CB 1.091 70.152 68.868 0.322 0.000 0.926 71 T HN 0.793 nan 8.240 nan 0.000 0.459 72 A N 3.997 126.920 122.820 0.172 0.000 2.388 72 A HA 0.737 5.058 4.320 0.003 0.000 0.257 72 A C -0.237 177.463 177.584 0.194 0.000 1.095 72 A CA -0.368 51.762 52.037 0.156 0.000 0.791 72 A CB -0.192 18.873 19.000 0.108 0.000 1.029 72 A HN 0.805 nan 8.150 nan 0.000 0.489 73 L N -0.889 120.446 121.223 0.188 0.000 2.801 73 L HA 1.033 5.374 4.340 0.003 0.000 0.264 73 L C -0.067 176.915 176.870 0.187 0.000 1.086 73 L CA -0.109 54.865 54.840 0.223 0.000 0.920 73 L CB 1.029 43.243 42.059 0.259 0.000 1.529 73 L HN 1.240 nan 8.230 nan 0.000 0.399 74 G N -1.671 107.263 108.800 0.225 0.000 2.632 74 G HA2 0.633 4.595 3.960 0.003 0.000 0.292 74 G HA3 0.633 4.595 3.960 0.003 0.000 0.292 74 G C -2.594 172.486 174.900 0.299 0.000 1.465 74 G CA -0.059 45.139 45.100 0.163 0.000 0.824 74 G HN 1.519 nan 8.290 nan 0.000 0.509 75 W N -0.460 120.867 121.300 0.046 0.000 3.066 75 W HA 0.797 5.458 4.660 0.002 0.000 0.330 75 W C -1.200 175.368 176.519 0.082 0.000 1.253 75 W CA -1.217 56.124 57.345 -0.007 0.000 1.187 75 W CB 0.956 30.316 29.460 -0.168 0.000 1.434 75 W HN 0.619 nan 8.180 nan 0.000 0.572 76 T N 1.891 116.597 114.554 0.254 0.000 2.876 76 T HA 0.674 5.026 4.350 0.003 0.000 0.289 76 T C -1.415 173.352 174.700 0.112 0.000 1.014 76 T CA -0.633 61.551 62.100 0.139 0.000 0.986 76 T CB 1.879 70.774 68.868 0.045 0.000 1.021 76 T HN 0.460 nan 8.240 nan 0.000 0.458 77 V N 1.821 121.727 119.914 -0.013 0.000 2.638 77 V HA 0.793 4.915 4.120 0.003 0.000 0.306 77 V C -0.285 175.502 176.094 -0.512 0.000 1.052 77 V CA -0.984 61.126 62.300 -0.316 0.000 0.885 77 V CB 1.763 33.185 31.823 -0.669 0.000 0.999 77 V HN 1.101 nan 8.190 nan 0.000 0.424 78 A N 3.438 126.014 122.820 -0.407 0.000 2.304 78 A HA 0.651 4.973 4.320 0.003 0.000 0.323 78 A C -0.773 176.620 177.584 -0.318 0.000 1.195 78 A CA -0.496 51.354 52.037 -0.312 0.000 0.826 78 A CB 0.418 19.366 19.000 -0.086 0.000 1.184 78 A HN 0.932 nan 8.150 nan 0.000 0.496 79 W N 2.409 123.696 121.300 -0.022 0.000 2.136 79 W HA 0.351 5.012 4.660 0.002 0.000 0.436 79 W C 0.719 177.342 176.519 0.173 0.000 0.624 79 W CA -0.034 57.251 57.345 -0.099 0.000 2.276 79 W CB 0.139 29.444 29.460 -0.259 0.000 1.277 79 W HN 0.617 nan 8.180 nan 0.000 0.595 80 K N 2.771 123.417 120.400 0.410 0.000 2.426 80 K HA 0.257 4.579 4.320 0.003 0.000 0.254 80 K C -0.269 176.487 176.600 0.260 0.000 0.936 80 K CA -0.491 55.985 56.287 0.315 0.000 0.801 80 K CB 0.784 33.373 32.500 0.147 0.000 1.139 80 K HN 0.146 nan 8.250 nan 0.000 0.424 81 N N 1.708 120.486 118.700 0.129 0.000 3.439 81 N HA 0.147 4.888 4.740 0.003 0.000 0.343 81 N C -0.139 175.354 175.510 -0.027 0.000 1.597 81 N CA -0.689 52.327 53.050 -0.057 0.000 0.733 81 N CB 0.076 38.343 38.487 -0.368 0.000 1.973 81 N HN 0.599 nan 8.380 nan 0.000 0.646 82 N N -1.629 117.019 118.700 -0.088 0.000 2.512 82 N HA 0.007 4.748 4.740 0.003 0.000 0.183 82 N C 0.137 175.405 175.510 -0.402 0.000 1.073 82 N CA 0.691 53.561 53.050 -0.299 0.000 0.911 82 N CB 0.034 38.215 38.487 -0.510 0.000 0.964 82 N HN 0.417 nan 8.380 nan 0.000 0.447 83 Y N 0.104 120.379 120.300 -0.042 0.000 2.535 83 Y HA 0.265 4.816 4.550 0.003 0.000 0.266 83 Y C 0.833 176.743 175.900 0.018 0.000 1.088 83 Y CA -0.399 57.694 58.100 -0.012 0.000 1.285 83 Y CB 0.608 39.058 38.460 -0.016 0.000 1.166 83 Y HN -0.067 nan 8.280 nan 0.000 0.525 84 R N -0.053 120.560 120.500 0.189 0.000 2.728 84 R HA 0.340 4.682 4.340 0.003 0.000 0.274 84 R C -2.229 174.161 176.300 0.150 0.000 1.032 84 R CA -0.856 55.330 56.100 0.144 0.000 0.866 84 R CB 1.091 31.486 30.300 0.159 0.000 1.263 84 R HN -0.046 nan 8.270 nan 0.000 0.475 85 N N 0.277 119.002 118.700 0.043 0.000 2.461 85 N HA 0.439 5.181 4.740 0.003 0.000 0.284 85 N C -0.676 174.715 175.510 -0.198 0.000 1.049 85 N CA -0.075 52.944 53.050 -0.051 0.000 0.889 85 N CB 2.261 40.644 38.487 -0.173 0.000 1.365 85 N HN 0.711 nan 8.380 nan 0.000 0.499 86 A N 2.289 125.072 122.820 -0.061 0.000 2.308 86 A HA 0.160 4.482 4.320 0.003 0.000 0.217 86 A C -0.062 177.520 177.584 -0.002 0.000 1.216 86 A CA 0.113 52.117 52.037 -0.055 0.000 0.864 86 A CB -0.507 18.485 19.000 -0.014 0.000 0.902 86 A HN 0.813 nan 8.150 nan 0.000 0.499 87 H N 0.375 119.506 119.070 0.101 0.000 2.748 87 H HA -0.143 4.415 4.556 0.003 0.000 0.322 87 H C 0.153 175.524 175.328 0.071 0.000 1.208 87 H CA 0.888 56.979 56.048 0.073 0.000 1.151 87 H CB -2.059 27.728 29.762 0.042 0.000 1.505 87 H HN 0.885 nan 8.280 nan 0.000 0.429 88 S N -1.618 114.203 115.700 0.201 0.000 2.615 88 S HA 0.916 5.388 4.470 0.003 0.000 0.269 88 S C -0.903 173.855 174.600 0.262 0.000 1.161 88 S CA -0.365 57.947 58.200 0.188 0.000 0.817 88 S CB 3.072 66.349 63.200 0.128 0.000 1.131 88 S HN 1.061 nan 8.310 nan 0.000 0.467 89 A N 0.627 123.568 122.820 0.202 0.000 2.594 89 A HA 0.860 5.182 4.320 0.003 0.000 0.295 89 A C -0.710 176.911 177.584 0.062 0.000 1.071 89 A CA -0.716 51.380 52.037 0.097 0.000 0.685 89 A CB 1.640 20.640 19.000 -0.001 0.000 1.285 89 A HN 0.948 nan 8.150 nan 0.000 0.405 90 T N 1.699 116.230 114.554 -0.040 0.000 2.876 90 T HA 0.753 5.104 4.350 0.003 0.000 0.289 90 T C -0.246 174.269 174.700 -0.308 0.000 1.014 90 T CA -0.061 61.892 62.100 -0.245 0.000 0.986 90 T CB 1.600 70.176 68.868 -0.486 0.000 1.021 90 T HN 1.119 nan 8.240 nan 0.000 0.458 91 T N -0.099 114.248 114.554 -0.345 0.000 2.863 91 T HA 0.693 5.044 4.350 0.003 0.000 0.285 91 T C -1.205 173.274 174.700 -0.368 0.000 1.009 91 T CA -0.866 61.094 62.100 -0.232 0.000 0.989 91 T CB 1.399 70.197 68.868 -0.117 0.000 1.004 91 T HN 0.548 nan 8.240 nan 0.000 0.455 92 W N 1.146 122.130 121.300 -0.526 0.000 2.656 92 W HA 0.606 5.267 4.660 0.002 0.000 0.327 92 W C -0.272 175.946 176.519 -0.502 0.000 1.041 92 W CA -0.845 56.123 57.345 -0.627 0.000 1.229 92 W CB 2.454 31.091 29.460 -1.372 0.000 1.397 92 W HN 0.648 nan 8.180 nan 0.000 0.479 93 S N 1.216 116.885 115.700 -0.052 0.000 2.532 93 S HA 0.870 5.342 4.470 0.003 0.000 0.299 93 S C 0.010 174.642 174.600 0.052 0.000 1.105 93 S CA 0.027 58.222 58.200 -0.007 0.000 1.018 93 S CB 1.568 64.765 63.200 -0.005 0.000 1.021 93 S HN 0.789 nan 8.310 nan 0.000 0.483 94 G N 2.662 111.511 108.800 0.083 0.000 2.392 94 G HA2 0.455 4.416 3.960 0.003 0.000 0.260 94 G HA3 0.455 4.416 3.960 0.003 0.000 0.260 94 G C -2.165 172.819 174.900 0.141 0.000 1.226 94 G CA -0.575 44.596 45.100 0.119 0.000 0.913 94 G HN 0.816 nan 8.290 nan 0.000 0.483 95 Q N -1.410 118.485 119.800 0.158 0.000 2.462 95 Q HA 0.638 4.980 4.340 0.003 0.000 0.285 95 Q C -1.925 174.191 176.000 0.194 0.000 1.035 95 Q CA -1.075 54.830 55.803 0.170 0.000 0.799 95 Q CB 2.637 31.453 28.738 0.130 0.000 1.452 95 Q HN 0.821 nan 8.270 nan 0.000 0.404 96 Y N 0.958 121.304 120.300 0.076 0.000 2.323 96 Y HA 0.585 5.137 4.550 0.004 0.000 0.331 96 Y C -1.424 174.527 175.900 0.085 0.000 1.092 96 Y CA -0.631 57.506 58.100 0.061 0.000 1.150 96 Y CB 1.592 40.071 38.460 0.031 0.000 1.200 96 Y HN 0.478 nan 8.280 nan 0.000 0.472 97 V N 7.151 126.728 119.914 -0.561 0.000 2.380 97 V HA 0.546 4.668 4.120 0.003 0.000 0.286 97 V C 0.416 176.061 176.094 -0.748 0.000 1.015 97 V CA -0.335 61.671 62.300 -0.489 0.000 0.834 97 V CB 0.805 32.517 31.823 -0.184 0.000 1.009 97 V HN 1.058 nan 8.190 nan 0.000 0.428 98 G N 2.325 110.719 108.800 -0.677 0.000 2.568 98 G HA2 0.857 4.819 3.960 0.003 0.000 0.293 98 G HA3 0.857 4.819 3.960 0.003 0.000 0.293 98 G C 0.239 175.078 174.900 -0.102 0.000 1.347 98 G CA 0.062 44.956 45.100 -0.343 0.000 1.039 98 G HN 1.476 nan 8.290 nan 0.000 0.523 99 G N -2.000 106.795 108.800 -0.009 0.000 2.342 99 G HA2 0.395 4.356 3.960 0.003 0.000 0.220 99 G HA3 0.395 4.356 3.960 0.003 0.000 0.220 99 G C 1.088 175.990 174.900 0.004 0.000 1.243 99 G CA 0.673 45.775 45.100 0.002 0.000 1.083 99 G HN 1.665 nan 8.290 nan 0.000 0.500 100 A N -0.874 121.946 122.820 0.000 0.000 1.908 100 A HA 0.193 4.515 4.320 0.003 0.000 0.218 100 A C 1.255 178.835 177.584 -0.007 0.000 1.181 100 A CA 2.476 54.512 52.037 -0.002 0.000 0.627 100 A CB -0.190 18.809 19.000 -0.001 0.000 0.818 100 A HN 0.578 nan 8.150 nan 0.000 0.445 101 E N 0.092 120.288 120.200 -0.006 0.000 2.916 101 E HA 0.484 4.835 4.350 0.003 0.000 0.217 101 E C -0.822 175.779 176.600 0.003 0.000 1.100 101 E CA -0.254 56.144 56.400 -0.004 0.000 0.891 101 E CB 0.784 30.486 29.700 0.003 0.000 1.311 101 E HN 0.449 nan 8.360 nan 0.000 0.421 102 A N 3.074 125.901 122.820 0.012 0.000 2.477 102 A HA 0.392 4.714 4.320 0.003 0.000 0.246 102 A C 0.135 177.836 177.584 0.194 0.000 1.078 102 A CA 0.217 52.285 52.037 0.052 0.000 0.770 102 A CB 0.350 19.443 19.000 0.154 0.000 1.011 102 A HN 0.489 nan 8.150 nan 0.000 0.494 103 R N 0.783 121.391 120.500 0.180 0.000 2.774 103 R HA 0.650 4.992 4.340 0.003 0.000 0.272 103 R C -1.444 174.977 176.300 0.202 0.000 1.000 103 R CA -0.576 55.690 56.100 0.277 0.000 0.906 103 R CB 2.067 32.454 30.300 0.145 0.000 1.227 103 R HN 0.642 nan 8.270 nan 0.000 0.468 104 I N 2.075 122.765 120.570 0.200 0.000 2.382 104 I HA 0.316 4.488 4.170 0.003 0.000 0.286 104 I C -0.800 175.486 176.117 0.282 0.000 1.002 104 I CA -0.824 60.572 61.300 0.159 0.000 1.135 104 I CB 1.549 39.528 38.000 -0.035 0.000 1.288 104 I HN 0.372 nan 8.210 nan 0.000 0.448 105 N N 5.414 124.249 118.700 0.226 0.000 2.425 105 N HA 0.450 5.191 4.740 0.003 0.000 0.268 105 N C -0.326 175.329 175.510 0.241 0.000 0.991 105 N CA -0.297 52.887 53.050 0.223 0.000 0.931 105 N CB 2.007 40.582 38.487 0.147 0.000 1.130 105 N HN 0.648 nan 8.380 nan 0.000 0.493 106 T N -1.086 113.650 114.554 0.303 0.000 2.887 106 T HA 0.516 4.867 4.350 0.003 0.000 0.292 106 T C -0.752 174.107 174.700 0.264 0.000 1.087 106 T CA -0.891 61.386 62.100 0.295 0.000 1.009 106 T CB 2.113 71.237 68.868 0.426 0.000 1.203 106 T HN 0.289 nan 8.240 nan 0.000 0.518 107 Q N 0.774 120.679 119.800 0.175 0.000 2.394 107 Q HA 0.517 4.859 4.340 0.003 0.000 0.273 107 Q C -1.180 174.842 176.000 0.036 0.000 1.089 107 Q CA -0.941 54.894 55.803 0.053 0.000 0.812 107 Q CB 2.700 31.422 28.738 -0.027 0.000 1.353 107 Q HN 0.881 nan 8.270 nan 0.000 0.438 108 W N 1.766 122.977 121.300 -0.148 0.000 2.950 108 W HA 0.728 5.390 4.660 0.002 0.000 0.340 108 W C -2.068 174.271 176.519 -0.299 0.000 1.139 108 W CA -1.065 56.051 57.345 -0.381 0.000 1.188 108 W CB 0.809 29.816 29.460 -0.755 0.000 1.426 108 W HN 0.434 nan 8.180 nan 0.000 0.531 109 L N 4.106 125.342 121.223 0.022 0.000 2.356 109 L HA 0.427 4.768 4.340 0.003 0.000 0.277 109 L C -0.895 176.002 176.870 0.045 0.000 0.996 109 L CA -1.039 53.813 54.840 0.021 0.000 0.822 109 L CB 1.845 43.871 42.059 -0.054 0.000 1.256 109 L HN 0.297 nan 8.230 nan 0.000 0.413 110 L N 3.160 124.461 121.223 0.130 0.000 2.319 110 L HA 0.605 4.946 4.340 0.003 0.000 0.281 110 L C -0.470 176.416 176.870 0.028 0.000 1.005 110 L CA 0.232 55.102 54.840 0.051 0.000 0.828 110 L CB 1.734 43.823 42.059 0.049 0.000 1.227 110 L HN 0.440 nan 8.230 nan 0.000 0.415 111 T N 3.501 118.063 114.554 0.013 0.000 2.797 111 T HA 0.621 4.972 4.350 0.003 0.000 0.279 111 T C -0.251 174.459 174.700 0.016 0.000 0.991 111 T CA -0.377 61.726 62.100 0.005 0.000 0.979 111 T CB 1.130 69.998 68.868 0.000 0.000 0.943 111 T HN 0.684 nan 8.240 nan 0.000 0.444 112 S N 1.397 117.096 115.700 -0.002 0.000 2.537 112 S HA 0.660 5.132 4.470 0.003 0.000 0.301 112 S C 0.621 175.221 174.600 0.001 0.000 1.092 112 S CA -0.923 57.283 58.200 0.010 0.000 1.048 112 S CB 1.545 64.739 63.200 -0.010 0.000 1.053 112 S HN 0.893 nan 8.310 nan 0.000 0.501 113 G N 2.041 110.853 108.800 0.020 0.000 2.360 113 G HA2 0.449 4.411 3.960 0.003 0.000 0.279 113 G HA3 0.449 4.411 3.960 0.003 0.000 0.279 113 G C 0.100 174.981 174.900 -0.031 0.000 1.189 113 G CA -0.239 44.857 45.100 -0.006 0.000 0.941 113 G HN 0.672 nan 8.290 nan 0.000 0.445 114 T N -0.412 114.117 114.554 -0.043 0.000 2.930 114 T HA 0.723 5.075 4.350 0.003 0.000 0.290 114 T C 0.622 175.297 174.700 -0.041 0.000 1.052 114 T CA -0.156 61.911 62.100 -0.054 0.000 1.017 114 T CB 1.650 70.469 68.868 -0.081 0.000 1.137 114 T HN 0.733 nan 8.240 nan 0.000 0.511 115 T N -0.090 114.442 114.554 -0.036 0.000 2.766 115 T HA 0.279 4.631 4.350 0.003 0.000 0.295 115 T C 1.082 175.779 174.700 -0.006 0.000 1.024 115 T CA -0.219 61.869 62.100 -0.019 0.000 1.018 115 T CB 0.340 69.201 68.868 -0.012 0.000 1.002 115 T HN 0.690 nan 8.240 nan 0.000 0.532 116 E N 0.966 121.170 120.200 0.006 0.000 2.130 116 E HA -0.089 4.263 4.350 0.003 0.000 0.196 116 E C 2.356 178.983 176.600 0.046 0.000 0.998 116 E CA 1.724 58.138 56.400 0.022 0.000 0.806 116 E CB -0.805 28.907 29.700 0.020 0.000 0.738 116 E HN 0.788 nan 8.360 nan 0.000 0.459 117 A N 1.026 123.875 122.820 0.049 0.000 1.930 117 A HA -0.121 4.200 4.320 0.003 0.000 0.217 117 A C 1.524 179.190 177.584 0.137 0.000 1.175 117 A CA 1.291 53.383 52.037 0.091 0.000 0.627 117 A CB -0.174 18.872 19.000 0.075 0.000 0.815 117 A HN 0.136 nan 8.150 nan 0.000 0.443 118 N N -0.013 118.708 118.700 0.035 0.000 2.270 118 N HA 0.202 4.943 4.740 0.003 0.000 0.198 118 N C 1.367 176.760 175.510 -0.195 0.000 1.117 118 N CA 0.766 53.754 53.050 -0.105 0.000 0.845 118 N CB 0.080 38.487 38.487 -0.134 0.000 0.980 118 N HN 0.446 nan 8.380 nan 0.000 0.486 119 A N 1.391 124.189 122.820 -0.037 0.000 2.019 119 A HA -0.130 4.191 4.320 0.003 0.000 0.219 119 A C 1.912 179.486 177.584 -0.017 0.000 1.164 119 A CA 0.731 52.750 52.037 -0.030 0.000 0.644 119 A CB -0.945 18.072 19.000 0.028 0.000 0.805 119 A HN 0.651 nan 8.150 nan 0.000 0.449 120 W N 1.179 122.476 121.300 -0.006 0.000 2.421 120 W HA -0.106 4.556 4.660 0.002 0.000 0.270 120 W C 0.342 176.857 176.519 -0.008 0.000 1.233 120 W CA 1.140 58.480 57.345 -0.008 0.000 1.226 120 W CB -0.419 29.036 29.460 -0.008 0.000 1.121 120 W HN 0.478 nan 8.180 nan 0.000 0.579 121 K N 0.993 120.945 120.400 -0.746 0.000 3.045 121 K HA 0.283 4.605 4.320 0.003 0.000 0.211 121 K C 0.799 177.174 176.600 -0.375 0.000 1.141 121 K CA 0.362 56.227 56.287 -0.703 0.000 1.036 121 K CB 0.169 31.856 32.500 -1.355 0.000 0.851 121 K HN -0.038 nan 8.250 nan 0.000 0.462 122 S N -0.926 114.646 115.700 -0.212 0.000 2.535 122 S HA 0.058 4.529 4.470 0.003 0.000 0.214 122 S C 0.243 174.798 174.600 -0.076 0.000 0.980 122 S CA -0.263 57.859 58.200 -0.131 0.000 0.907 122 S CB -0.007 63.140 63.200 -0.089 0.000 0.790 122 S HN 0.196 nan 8.310 nan 0.000 0.510 123 T N 2.513 117.030 114.554 -0.062 0.000 2.937 123 T HA 0.557 4.909 4.350 0.003 0.000 0.297 123 T C -0.682 174.003 174.700 -0.024 0.000 0.991 123 T CA -0.594 61.488 62.100 -0.029 0.000 0.990 123 T CB 1.480 70.334 68.868 -0.023 0.000 0.991 123 T HN 0.168 nan 8.240 nan 0.000 0.440 124 L N 2.541 123.769 121.223 0.008 0.000 2.379 124 L HA 0.816 5.158 4.340 0.003 0.000 0.269 124 L C -0.068 176.755 176.870 -0.079 0.000 1.084 124 L CA -1.023 53.821 54.840 0.007 0.000 0.802 124 L CB 1.367 43.498 42.059 0.120 0.000 1.175 124 L HN 0.340 nan 8.230 nan 0.000 0.448 125 V N 0.968 120.724 119.914 -0.262 0.000 2.735 125 V HA 0.972 5.094 4.120 0.003 0.000 0.310 125 V C -0.181 175.351 176.094 -0.937 0.000 1.061 125 V CA 0.098 62.088 62.300 -0.517 0.000 0.913 125 V CB 1.767 33.408 31.823 -0.302 0.000 1.005 125 V HN 0.853 nan 8.190 nan 0.000 0.428 126 G N 3.889 111.708 108.800 -1.635 0.000 2.663 126 G HA2 0.720 4.681 3.960 0.003 0.000 0.299 126 G HA3 0.720 4.681 3.960 0.003 0.000 0.299 126 G C -1.627 172.526 174.900 -1.245 0.000 1.372 126 G CA -0.220 43.902 45.100 -1.629 0.000 0.781 126 G HN 1.427 nan 8.290 nan 0.000 0.491 127 H N -2.416 116.341 119.070 -0.521 0.000 2.985 127 H HA 0.904 5.461 4.556 0.002 0.000 0.360 127 H C -0.517 174.973 175.328 0.270 0.000 1.221 127 H CA -0.828 55.161 56.048 -0.099 0.000 1.121 127 H CB 2.110 31.828 29.762 -0.072 0.000 1.854 127 H HN 1.300 nan 8.280 nan 0.000 0.551 128 A N 0.948 123.975 122.820 0.345 0.000 2.582 128 A HA 0.526 4.848 4.320 0.003 0.000 0.297 128 A C -1.220 176.470 177.584 0.178 0.000 1.059 128 A CA -0.708 51.450 52.037 0.203 0.000 0.705 128 A CB 1.403 20.522 19.000 0.197 0.000 1.279 128 A HN 0.742 nan 8.150 nan 0.000 0.404 129 T N 2.335 116.920 114.554 0.051 0.000 2.749 129 T HA 0.634 4.986 4.350 0.003 0.000 0.287 129 T C -0.873 173.812 174.700 -0.024 0.000 0.970 129 T CA 0.315 62.473 62.100 0.097 0.000 0.980 129 T CB -0.205 68.734 68.868 0.118 0.000 0.924 129 T HN 0.329 nan 8.240 nan 0.000 0.456 130 F N 1.413 121.489 119.950 0.210 0.000 2.458 130 F HA 0.591 5.119 4.527 0.002 0.000 0.330 130 F C 1.015 176.946 175.800 0.219 0.000 1.082 130 F CA -0.737 57.382 58.000 0.198 0.000 0.995 130 F CB 1.927 41.056 39.000 0.215 0.000 1.170 130 F HN 0.319 nan 8.300 nan 0.000 0.478 131 T N 1.794 116.467 114.554 0.199 0.000 2.893 131 T HA 0.306 4.657 4.350 0.003 0.000 0.291 131 T C -0.794 173.660 174.700 -0.411 0.000 1.028 131 T CA -0.937 61.129 62.100 -0.056 0.000 0.995 131 T CB 1.879 70.590 68.868 -0.262 0.000 1.051 131 T HN 0.452 nan 8.240 nan 0.000 0.470 132 K N 1.932 122.001 120.400 -0.551 0.000 2.087 132 K HA 0.689 5.010 4.320 0.003 0.000 0.255 132 K C -0.114 176.159 176.600 -0.546 0.000 0.988 132 K CA -0.438 55.250 56.287 -0.999 0.000 0.915 132 K CB 1.051 32.719 32.500 -1.387 0.000 1.043 132 K HN 0.490 nan 8.250 nan 0.000 0.457 133 V N 0.000 119.637 119.914 -0.461 0.000 2.409 133 V HA 0.000 4.122 4.120 0.003 0.000 0.244 133 V CA 0.000 62.171 62.300 -0.215 0.000 1.235 133 V CB 0.000 31.714 31.823 -0.182 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556