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 1kl3_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYVT ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP S 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 3.954 3.960 -0.010 0.000 0.244 16 G C 0.000 174.787 174.900 -0.188 0.000 0.946 16 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 17 I N 1.783 122.073 120.570 -0.466 0.000 2.202 17 I HA -0.037 4.127 4.170 -0.010 0.000 0.242 17 I C 1.389 177.462 176.117 -0.074 0.000 1.091 17 I CA 1.008 62.081 61.300 -0.379 0.000 1.368 17 I CB -0.445 37.163 38.000 -0.654 0.000 1.058 17 I HN -0.012 nan 8.210 nan 0.000 0.410 18 T N 1.829 116.275 114.554 -0.181 0.000 2.905 18 T HA 0.366 4.710 4.350 -0.010 0.000 0.299 18 T C 0.306 174.936 174.700 -0.115 0.000 1.024 18 T CA 0.820 62.822 62.100 -0.164 0.000 1.151 18 T CB 0.538 69.309 68.868 -0.162 0.000 0.987 18 T HN 0.705 nan 8.240 nan 0.000 0.535 19 G N 2.511 111.213 108.800 -0.164 0.000 2.339 19 G HA2 0.278 4.232 3.960 -0.010 0.000 0.275 19 G HA3 0.278 4.232 3.960 -0.010 0.000 0.275 19 G C -1.004 173.706 174.900 -0.316 0.000 1.323 19 G CA -0.895 44.054 45.100 -0.250 0.000 0.927 19 G HN 0.672 nan 8.290 nan 0.000 0.486 20 T N 0.815 115.119 114.554 -0.417 0.000 2.779 20 T HA 0.616 4.960 4.350 -0.010 0.000 0.280 20 T C -1.104 173.251 174.700 -0.575 0.000 0.987 20 T CA 0.126 61.977 62.100 -0.415 0.000 0.966 20 T CB 0.884 69.564 68.868 -0.312 0.000 0.933 20 T HN 0.448 nan 8.240 nan 0.000 0.442 21 W N 1.828 122.872 121.300 -0.428 0.000 2.799 21 W HA 0.682 5.337 4.660 -0.009 0.000 0.349 21 W C -1.096 175.185 176.519 -0.397 0.000 1.100 21 W CA -0.881 56.355 57.345 -0.181 0.000 1.174 21 W CB 1.221 30.750 29.460 0.115 0.000 1.427 21 W HN 0.547 nan 8.180 nan 0.000 0.547 22 Y N 1.938 122.554 120.300 0.527 0.000 2.457 22 Y HA 0.250 4.793 4.550 -0.011 0.000 0.343 22 Y C 0.405 176.471 175.900 0.277 0.000 0.994 22 Y CA -1.341 56.962 58.100 0.338 0.000 1.031 22 Y CB 1.235 39.793 38.460 0.164 0.000 1.246 22 Y HN 0.412 nan 8.280 nan 0.000 0.449 23 N N 1.059 119.860 118.700 0.168 0.000 2.476 23 N HA 0.053 4.787 4.740 -0.010 0.000 0.287 23 N C 0.870 176.383 175.510 0.005 0.000 1.262 23 N CA -0.588 52.341 53.050 -0.201 0.000 0.980 23 N CB 0.401 38.518 38.487 -0.617 0.000 1.163 23 N HN 0.679 nan 8.380 nan 0.000 0.592 24 Q N -0.542 119.246 119.800 -0.020 0.000 2.364 24 Q HA -0.035 4.299 4.340 -0.010 0.000 0.207 24 Q C 1.010 177.041 176.000 0.051 0.000 0.970 24 Q CA 1.314 57.141 55.803 0.040 0.000 0.888 24 Q CB -0.504 28.262 28.738 0.047 0.000 0.951 24 Q HN 0.701 nan 8.270 nan 0.000 0.469 25 L N 0.045 121.302 121.223 0.057 0.000 2.592 25 L HA 0.292 4.626 4.340 -0.010 0.000 0.227 25 L C 1.104 178.023 176.870 0.081 0.000 1.127 25 L CA 0.425 55.305 54.840 0.065 0.000 0.884 25 L CB 0.138 42.240 42.059 0.072 0.000 1.065 25 L HN 0.438 nan 8.230 nan 0.000 0.457 26 G N -0.913 107.950 108.800 0.106 0.000 2.157 26 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.248 26 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.248 26 G C 0.392 175.399 174.900 0.178 0.000 0.979 26 G CA 0.240 45.422 45.100 0.137 0.000 0.650 26 G HN 0.284 nan 8.290 nan 0.000 0.529 27 S N 0.469 116.263 115.700 0.158 0.000 2.585 27 S HA 0.575 5.039 4.470 -0.010 0.000 0.273 27 S C 0.511 175.150 174.600 0.065 0.000 1.339 27 S CA 0.686 58.942 58.200 0.094 0.000 1.028 27 S CB 1.116 64.391 63.200 0.125 0.000 0.906 27 S HN 0.463 nan 8.310 nan 0.000 0.528 28 T N 3.069 117.554 114.554 -0.116 0.000 2.807 28 T HA 0.449 4.793 4.350 -0.010 0.000 0.279 28 T C -1.046 173.475 174.700 -0.297 0.000 0.993 28 T CA -0.328 61.654 62.100 -0.197 0.000 0.970 28 T CB 0.537 69.313 68.868 -0.154 0.000 0.950 28 T HN 0.413 nan 8.240 nan 0.000 0.441 29 F N 4.627 124.347 119.950 -0.383 0.000 2.375 29 F HA 0.617 5.139 4.527 -0.009 0.000 0.361 29 F C -1.062 174.562 175.800 -0.295 0.000 1.117 29 F CA -1.948 55.804 58.000 -0.413 0.000 1.037 29 F CB 0.301 38.978 39.000 -0.539 0.000 1.192 29 F HN 0.445 nan 8.300 nan 0.000 0.452 30 I N 7.765 128.086 120.570 -0.416 0.000 2.330 30 I HA 0.391 4.555 4.170 -0.010 0.000 0.286 30 I C -0.823 174.953 176.117 -0.569 0.000 1.025 30 I CA -0.812 60.239 61.300 -0.414 0.000 1.197 30 I CB 1.302 39.158 38.000 -0.240 0.000 1.358 30 I HN 0.371 nan 8.210 nan 0.000 0.467 31 V N 5.453 124.955 119.914 -0.688 0.000 2.735 31 V HA 0.565 4.679 4.120 -0.010 0.000 0.310 31 V C -0.354 175.488 176.094 -0.419 0.000 1.061 31 V CA -0.056 61.825 62.300 -0.699 0.000 0.913 31 V CB 2.714 33.792 31.823 -1.242 0.000 1.005 31 V HN 0.706 nan 8.190 nan 0.000 0.428 32 T N 5.363 119.727 114.554 -0.316 0.000 2.792 32 T HA 0.686 5.030 4.350 -0.010 0.000 0.280 32 T C -0.298 174.275 174.700 -0.212 0.000 0.990 32 T CA -0.063 61.903 62.100 -0.224 0.000 0.960 32 T CB 1.414 70.192 68.868 -0.149 0.000 0.939 32 T HN 1.021 nan 8.240 nan 0.000 0.439 33 A N 2.852 125.529 122.820 -0.239 0.000 2.260 33 A HA 0.724 5.038 4.320 -0.010 0.000 0.312 33 A C 0.765 178.332 177.584 -0.028 0.000 1.321 33 A CA -0.621 51.255 52.037 -0.268 0.000 0.928 33 A CB 0.123 18.727 19.000 -0.659 0.000 1.158 33 A HN 0.929 nan 8.150 nan 0.000 0.542 34 G N 0.538 109.414 108.800 0.127 0.000 2.448 34 G HA2 0.481 4.435 3.960 -0.010 0.000 0.285 34 G HA3 0.481 4.435 3.960 -0.010 0.000 0.285 34 G C 1.016 176.014 174.900 0.164 0.000 1.176 34 G CA 0.088 45.255 45.100 0.111 0.000 0.852 34 G HN 1.254 nan 8.290 nan 0.000 0.530 35 A N 0.726 123.594 122.820 0.080 0.000 2.070 35 A HA -0.047 4.267 4.320 -0.010 0.000 0.220 35 A C 1.743 179.335 177.584 0.013 0.000 1.159 35 A CA 1.956 54.029 52.037 0.059 0.000 0.656 35 A CB -0.164 18.853 19.000 0.027 0.000 0.800 35 A HN 0.628 nan 8.150 nan 0.000 0.453 36 D N -2.559 117.843 120.400 0.004 0.000 2.328 36 D HA 0.309 4.943 4.640 -0.010 0.000 0.221 36 D C 1.074 177.316 176.300 -0.097 0.000 1.072 36 D CA 0.733 54.710 54.000 -0.038 0.000 0.850 36 D CB -0.465 40.327 40.800 -0.015 0.000 0.922 36 D HN 0.701 nan 8.370 nan 0.000 0.516 37 G N -0.642 108.058 108.800 -0.167 0.000 2.176 37 G HA2 -0.088 3.866 3.960 -0.010 0.000 0.232 37 G HA3 -0.088 3.866 3.960 -0.010 0.000 0.232 37 G C 0.385 175.265 174.900 -0.034 0.000 0.986 37 G CA -0.066 44.794 45.100 -0.400 0.000 0.643 37 G HN 0.779 nan 8.290 nan 0.000 0.522 38 A N 0.257 123.148 122.820 0.119 0.000 2.363 38 A HA 0.788 5.102 4.320 -0.010 0.000 0.270 38 A C 0.235 177.936 177.584 0.195 0.000 1.121 38 A CA -0.101 52.019 52.037 0.139 0.000 0.800 38 A CB 0.545 19.588 19.000 0.072 0.000 1.052 38 A HN 0.803 nan 8.150 nan 0.000 0.493 39 L N 2.357 123.664 121.223 0.139 0.000 2.322 39 L HA 0.652 4.987 4.340 -0.010 0.000 0.281 39 L C 0.321 177.187 176.870 -0.006 0.000 1.014 39 L CA -0.409 54.451 54.840 0.035 0.000 0.815 39 L CB 2.145 44.224 42.059 0.033 0.000 1.247 39 L HN 0.918 nan 8.230 nan 0.000 0.421 40 T N -0.693 113.815 114.554 -0.076 0.000 2.896 40 T HA 0.949 5.293 4.350 -0.010 0.000 0.297 40 T C -0.212 174.407 174.700 -0.134 0.000 1.108 40 T CA -0.261 61.799 62.100 -0.067 0.000 1.004 40 T CB 2.575 71.418 68.868 -0.041 0.000 1.159 40 T HN 0.958 nan 8.240 nan 0.000 0.499 41 G N 0.353 109.092 108.800 -0.101 0.000 2.368 41 G HA2 0.470 4.424 3.960 -0.010 0.000 0.269 41 G HA3 0.470 4.424 3.960 -0.010 0.000 0.269 41 G C -1.347 173.515 174.900 -0.064 0.000 1.291 41 G CA -0.368 44.651 45.100 -0.134 0.000 0.903 41 G HN 0.975 nan 8.290 nan 0.000 0.483 42 T N -0.019 114.495 114.554 -0.067 0.000 2.916 42 T HA 0.578 4.922 4.350 -0.010 0.000 0.298 42 T C -1.802 172.957 174.700 0.099 0.000 1.031 42 T CA -0.203 61.914 62.100 0.029 0.000 0.993 42 T CB 1.899 70.764 68.868 -0.006 0.000 1.045 42 T HN 0.612 nan 8.240 nan 0.000 0.454 43 Y N 2.619 122.980 120.300 0.103 0.000 2.335 43 Y HA 0.616 5.160 4.550 -0.010 0.000 0.338 43 Y C -0.912 175.153 175.900 0.276 0.000 0.977 43 Y CA -0.658 57.552 58.100 0.183 0.000 1.114 43 Y CB 0.993 39.567 38.460 0.191 0.000 1.182 43 Y HN 0.396 nan 8.280 nan 0.000 0.463 44 V N 5.653 125.574 119.914 0.012 0.000 2.444 44 V HA 0.304 4.418 4.120 -0.010 0.000 0.294 44 V C 0.067 176.244 176.094 0.138 0.000 1.022 44 V CA -0.847 61.537 62.300 0.140 0.000 0.850 44 V CB 1.413 33.262 31.823 0.042 0.000 0.992 44 V HN 0.892 nan 8.190 nan 0.000 0.426 45 T N 2.142 116.897 114.554 0.336 0.000 2.813 45 T HA 0.423 4.767 4.350 -0.010 0.000 0.297 45 T C 1.499 176.298 174.700 0.164 0.000 1.036 45 T CA 0.221 62.499 62.100 0.296 0.000 1.044 45 T CB 1.428 70.475 68.868 0.299 0.000 0.993 45 T HN 0.876 nan 8.240 nan 0.000 0.535 46 A N 0.921 123.821 122.820 0.134 0.000 2.024 46 A HA -0.104 4.211 4.320 -0.010 0.000 0.220 46 A C 2.480 180.108 177.584 0.074 0.000 1.164 46 A CA 1.852 53.947 52.037 0.097 0.000 0.643 46 A CB -0.942 18.106 19.000 0.080 0.000 0.806 46 A HN 0.974 nan 8.150 nan 0.000 0.451 47 R N -1.058 119.485 120.500 0.071 0.000 2.096 47 R HA -0.030 4.304 4.340 -0.010 0.000 0.235 47 R C 1.551 177.874 176.300 0.037 0.000 1.127 47 R CA 1.521 57.648 56.100 0.046 0.000 0.968 47 R CB -0.383 29.940 30.300 0.039 0.000 0.861 47 R HN 0.819 nan 8.270 nan 0.000 0.440 48 G N -0.067 108.764 108.800 0.051 0.000 2.176 48 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.253 48 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.253 48 G C -0.358 174.547 174.900 0.009 0.000 0.979 48 G CA 0.446 45.569 45.100 0.039 0.000 0.641 48 G HN 0.646 nan 8.290 nan 0.000 0.530 49 N N -0.170 118.521 118.700 -0.015 0.000 2.476 49 N HA 0.732 5.466 4.740 -0.010 0.000 0.287 49 N C 1.623 177.074 175.510 -0.098 0.000 1.262 49 N CA 0.494 53.508 53.050 -0.059 0.000 0.980 49 N CB 0.198 38.636 38.487 -0.083 0.000 1.163 49 N HN 0.630 nan 8.380 nan 0.000 0.592 50 A N -0.419 122.309 122.820 -0.154 0.000 1.940 50 A HA -0.180 4.134 4.320 -0.010 0.000 0.219 50 A C 1.486 178.853 177.584 -0.361 0.000 1.176 50 A CA 1.606 53.526 52.037 -0.195 0.000 0.631 50 A CB -0.990 17.899 19.000 -0.185 0.000 0.814 50 A HN 0.808 nan 8.150 nan 0.000 0.446 51 E N 0.460 120.307 120.200 -0.588 0.000 2.516 51 E HA -0.023 4.321 4.350 -0.010 0.000 0.199 51 E C 1.437 177.908 176.600 -0.214 0.000 1.069 51 E CA 0.832 56.875 56.400 -0.595 0.000 0.876 51 E CB -0.170 29.244 29.700 -0.477 0.000 0.843 51 E HN 0.676 nan 8.360 nan 0.000 0.530 52 S N -0.119 115.505 115.700 -0.126 0.000 2.602 52 S HA 0.233 4.697 4.470 -0.010 0.000 0.240 52 S C 0.372 175.015 174.600 0.072 0.000 0.992 52 S CA -0.739 57.498 58.200 0.062 0.000 0.971 52 S CB 0.243 63.506 63.200 0.106 0.000 0.855 52 S HN -0.044 nan 8.310 nan 0.000 0.481 53 R N 0.729 121.139 120.500 -0.150 0.000 2.393 53 R HA 0.605 4.939 4.340 -0.010 0.000 0.310 53 R C -1.666 174.469 176.300 -0.274 0.000 0.968 53 R CA -0.456 55.612 56.100 -0.052 0.000 0.867 53 R CB 1.028 31.310 30.300 -0.029 0.000 1.124 53 R HN 0.354 nan 8.270 nan 0.000 0.450 54 Y N 0.175 120.579 120.300 0.174 0.000 2.524 54 Y HA 0.272 4.817 4.550 -0.009 0.000 0.347 54 Y C 0.008 175.945 175.900 0.062 0.000 1.005 54 Y CA -1.070 57.096 58.100 0.110 0.000 1.025 54 Y CB 1.711 40.208 38.460 0.062 0.000 1.275 54 Y HN 0.186 nan 8.280 nan 0.000 0.460 55 V N 4.547 124.554 119.914 0.155 0.000 2.715 55 V HA 0.269 4.383 4.120 -0.010 0.000 0.299 55 V C -0.243 175.896 176.094 0.075 0.000 1.054 55 V CA -0.228 62.124 62.300 0.086 0.000 1.077 55 V CB 0.577 32.432 31.823 0.053 0.000 0.972 55 V HN 0.572 nan 8.190 nan 0.000 0.484 56 L N 2.925 124.191 121.223 0.071 0.000 2.354 56 L HA 1.015 5.349 4.340 -0.010 0.000 0.264 56 L C -0.478 176.439 176.870 0.078 0.000 1.008 56 L CA -0.200 54.698 54.840 0.097 0.000 0.819 56 L CB 2.313 44.454 42.059 0.136 0.000 1.339 56 L HN 0.561 nan 8.230 nan 0.000 0.420 57 T N 0.350 114.978 114.554 0.125 0.000 2.900 57 T HA 0.923 5.267 4.350 -0.010 0.000 0.303 57 T C -0.528 174.283 174.700 0.185 0.000 1.142 57 T CA 0.152 62.317 62.100 0.108 0.000 1.007 57 T CB 1.500 70.411 68.868 0.072 0.000 1.156 57 T HN 1.393 nan 8.240 nan 0.000 0.490 58 G N 2.419 111.322 108.800 0.173 0.000 2.561 58 G HA2 0.679 4.633 3.960 -0.010 0.000 0.310 58 G HA3 0.679 4.633 3.960 -0.010 0.000 0.310 58 G C -2.033 172.978 174.900 0.184 0.000 1.292 58 G CA -0.758 44.476 45.100 0.224 0.000 0.811 58 G HN 0.713 nan 8.290 nan 0.000 0.482 59 R N -1.136 119.489 120.500 0.209 0.000 2.771 59 R HA 0.667 5.002 4.340 -0.010 0.000 0.274 59 R C -1.553 174.908 176.300 0.267 0.000 0.987 59 R CA -0.690 55.522 56.100 0.187 0.000 0.908 59 R CB 1.576 31.935 30.300 0.099 0.000 1.213 59 R HN 0.887 nan 8.270 nan 0.000 0.468 60 Y N -2.366 117.965 120.300 0.052 0.000 2.625 60 Y HA 0.448 4.992 4.550 -0.011 0.000 0.338 60 Y C -0.784 175.137 175.900 0.035 0.000 1.123 60 Y CA -1.726 56.404 58.100 0.049 0.000 1.046 60 Y CB 0.905 39.382 38.460 0.027 0.000 1.299 60 Y HN 0.413 nan 8.280 nan 0.000 0.464 61 D N 1.336 121.735 120.400 -0.001 0.000 2.344 61 D HA 0.135 4.769 4.640 -0.010 0.000 0.253 61 D C 0.655 176.850 176.300 -0.174 0.000 1.255 61 D CA 0.507 54.457 54.000 -0.083 0.000 0.894 61 D CB 0.822 41.647 40.800 0.042 0.000 1.067 61 D HN 0.684 nan 8.370 nan 0.000 0.492 62 S N 2.272 117.737 115.700 -0.392 0.000 2.593 62 S HA 0.277 4.742 4.470 -0.010 0.000 0.217 62 S C 0.729 175.293 174.600 -0.059 0.000 0.966 62 S CA -0.173 57.842 58.200 -0.309 0.000 0.914 62 S CB 0.319 63.285 63.200 -0.389 0.000 0.776 62 S HN 0.463 nan 8.310 nan 0.000 0.523 63 A N 2.306 125.108 122.820 -0.029 0.000 3.300 63 A HA 0.592 4.906 4.320 -0.010 0.000 0.300 63 A C -2.753 174.849 177.584 0.031 0.000 1.099 63 A CA -1.152 50.893 52.037 0.012 0.000 0.846 63 A CB 0.386 19.383 19.000 -0.005 0.000 1.255 63 A HN 0.346 nan 8.150 nan 0.000 0.519 64 P HA 0.484 nan 4.420 nan 0.000 0.274 64 P C 0.288 177.625 177.300 0.062 0.000 1.256 64 P CA -0.111 63.034 63.100 0.075 0.000 0.795 64 P CB 0.797 32.569 31.700 0.119 0.000 1.038 65 A N 0.580 123.435 122.820 0.058 0.000 2.371 65 A HA 0.359 4.673 4.320 -0.010 0.000 0.257 65 A C 1.167 178.781 177.584 0.051 0.000 1.089 65 A CA 0.085 52.150 52.037 0.046 0.000 0.794 65 A CB -0.495 18.529 19.000 0.040 0.000 1.029 65 A HN 0.623 nan 8.150 nan 0.000 0.488 66 T N -1.315 113.264 114.554 0.042 0.000 3.188 66 T HA 0.075 4.419 4.350 -0.010 0.000 0.250 66 T C 0.290 175.011 174.700 0.036 0.000 1.077 66 T CA 0.557 62.682 62.100 0.041 0.000 0.967 66 T CB -0.336 68.553 68.868 0.035 0.000 1.006 66 T HN 0.708 nan 8.240 nan 0.000 0.552 67 D N 1.331 121.751 120.400 0.033 0.000 2.324 67 D HA 0.208 4.842 4.640 -0.010 0.000 0.235 67 D C 1.500 177.817 176.300 0.029 0.000 1.095 67 D CA 0.130 54.147 54.000 0.028 0.000 0.871 67 D CB -0.918 39.897 40.800 0.025 0.000 0.906 67 D HN 0.484 nan 8.370 nan 0.000 0.522 68 G N -0.653 108.167 108.800 0.034 0.000 2.160 68 G HA2 -0.249 3.706 3.960 -0.010 0.000 0.244 68 G HA3 -0.249 3.706 3.960 -0.010 0.000 0.244 68 G C 0.130 175.049 174.900 0.031 0.000 1.022 68 G CA 0.200 45.319 45.100 0.031 0.000 0.741 68 G HN 0.419 nan 8.290 nan 0.000 0.508 69 S N -0.589 115.134 115.700 0.039 0.000 2.654 69 S HA 0.752 5.216 4.470 -0.010 0.000 0.283 69 S C 1.090 175.724 174.600 0.057 0.000 1.180 69 S CA 0.043 58.268 58.200 0.042 0.000 1.021 69 S CB 1.540 64.767 63.200 0.045 0.000 1.018 69 S HN 1.199 nan 8.310 nan 0.000 0.532 70 G N 0.528 109.362 108.800 0.058 0.000 2.616 70 G HA2 0.404 4.358 3.960 -0.010 0.000 0.268 70 G HA3 0.404 4.358 3.960 -0.010 0.000 0.268 70 G C -0.706 174.275 174.900 0.135 0.000 1.213 70 G CA -0.364 44.785 45.100 0.081 0.000 0.926 70 G HN 0.564 nan 8.290 nan 0.000 0.523 71 T N 0.934 115.616 114.554 0.213 0.000 2.753 71 T HA 0.541 4.885 4.350 -0.010 0.000 0.297 71 T C 0.652 175.478 174.700 0.210 0.000 0.981 71 T CA -0.003 62.239 62.100 0.236 0.000 0.956 71 T CB 1.010 70.075 68.868 0.327 0.000 0.936 71 T HN 0.817 nan 8.240 nan 0.000 0.463 72 A N 3.993 126.911 122.820 0.164 0.000 2.445 72 A HA 0.637 4.951 4.320 -0.010 0.000 0.242 72 A C -0.192 177.506 177.584 0.191 0.000 1.075 72 A CA -0.209 51.918 52.037 0.150 0.000 0.777 72 A CB -0.308 18.756 19.000 0.106 0.000 1.013 72 A HN 0.827 nan 8.150 nan 0.000 0.493 73 L N -1.274 120.065 121.223 0.193 0.000 2.775 73 L HA 0.974 5.308 4.340 -0.010 0.000 0.263 73 L C -0.234 176.774 176.870 0.230 0.000 1.017 73 L CA 0.007 54.993 54.840 0.244 0.000 0.891 73 L CB 1.127 43.354 42.059 0.279 0.000 1.482 73 L HN 1.227 nan 8.230 nan 0.000 0.410 74 G N -1.036 107.931 108.800 0.279 0.000 2.698 74 G HA2 0.724 4.678 3.960 -0.010 0.000 0.293 74 G HA3 0.724 4.678 3.960 -0.010 0.000 0.293 74 G C -2.410 172.733 174.900 0.404 0.000 1.437 74 G CA -0.138 45.104 45.100 0.236 0.000 0.852 74 G HN 1.535 nan 8.290 nan 0.000 0.499 75 W N -0.386 120.976 121.300 0.104 0.000 3.066 75 W HA 0.777 5.432 4.660 -0.008 0.000 0.330 75 W C -1.184 175.426 176.519 0.152 0.000 1.253 75 W CA -1.187 56.213 57.345 0.091 0.000 1.187 75 W CB 1.015 30.495 29.460 0.033 0.000 1.434 75 W HN 0.614 nan 8.180 nan 0.000 0.572 76 T N 1.856 116.600 114.554 0.317 0.000 2.893 76 T HA 0.656 5.000 4.350 -0.010 0.000 0.291 76 T C -1.422 173.366 174.700 0.147 0.000 1.028 76 T CA -0.680 61.506 62.100 0.143 0.000 0.995 76 T CB 1.901 70.800 68.868 0.051 0.000 1.051 76 T HN 0.457 nan 8.240 nan 0.000 0.470 77 V N 1.878 121.760 119.914 -0.053 0.000 2.531 77 V HA 0.750 4.864 4.120 -0.010 0.000 0.301 77 V C -0.119 175.611 176.094 -0.606 0.000 1.034 77 V CA -0.997 61.084 62.300 -0.366 0.000 0.865 77 V CB 1.650 33.001 31.823 -0.787 0.000 0.995 77 V HN 1.123 nan 8.190 nan 0.000 0.424 78 A N 3.753 126.327 122.820 -0.410 0.000 2.290 78 A HA 0.588 4.902 4.320 -0.010 0.000 0.310 78 A C -0.590 176.789 177.584 -0.342 0.000 1.202 78 A CA -0.420 51.434 52.037 -0.305 0.000 0.837 78 A CB 0.278 19.227 19.000 -0.085 0.000 1.139 78 A HN 0.949 nan 8.150 nan 0.000 0.509 79 W N 2.526 123.780 121.300 -0.076 0.000 1.694 79 W HA 0.346 4.999 4.660 -0.011 0.000 0.425 79 W C 0.731 177.305 176.519 0.091 0.000 0.615 79 W CA -0.001 57.224 57.345 -0.199 0.000 2.237 79 W CB 0.156 29.439 29.460 -0.296 0.000 1.478 79 W HN 0.612 nan 8.180 nan 0.000 0.427 80 K N 2.579 123.196 120.400 0.363 0.000 2.443 80 K HA 0.283 4.597 4.320 -0.010 0.000 0.252 80 K C -0.473 176.307 176.600 0.301 0.000 0.933 80 K CA -0.557 55.905 56.287 0.293 0.000 0.792 80 K CB 1.018 33.600 32.500 0.138 0.000 1.185 80 K HN 0.164 nan 8.250 nan 0.000 0.425 81 N N 1.341 120.161 118.700 0.199 0.000 3.229 81 N HA 0.211 4.945 4.740 -0.010 0.000 0.315 81 N C -0.103 175.408 175.510 0.003 0.000 1.520 81 N CA -0.755 52.322 53.050 0.045 0.000 0.769 81 N CB 0.162 38.565 38.487 -0.139 0.000 1.766 81 N HN 0.432 nan 8.380 nan 0.000 0.618 82 N N -1.080 117.557 118.700 -0.104 0.000 2.520 82 N HA -0.046 4.688 4.740 -0.010 0.000 0.185 82 N C 0.250 175.535 175.510 -0.375 0.000 1.068 82 N CA 0.959 53.842 53.050 -0.277 0.000 0.911 82 N CB -0.101 38.147 38.487 -0.399 0.000 0.961 82 N HN 0.506 nan 8.380 nan 0.000 0.446 83 Y N 0.303 120.592 120.300 -0.019 0.000 2.503 83 Y HA 0.179 4.723 4.550 -0.010 0.000 0.277 83 Y C 1.059 176.970 175.900 0.018 0.000 1.102 83 Y CA -0.176 57.922 58.100 -0.004 0.000 1.261 83 Y CB 0.489 38.941 38.460 -0.013 0.000 1.096 83 Y HN -0.005 nan 8.280 nan 0.000 0.546 84 R N -0.565 120.047 120.500 0.187 0.000 2.716 84 R HA 0.467 4.801 4.340 -0.010 0.000 0.271 84 R C -2.001 174.370 176.300 0.118 0.000 1.028 84 R CA -0.983 55.201 56.100 0.140 0.000 0.883 84 R CB 1.096 31.498 30.300 0.169 0.000 1.250 84 R HN -0.143 nan 8.270 nan 0.000 0.465 85 N N 0.174 118.880 118.700 0.010 0.000 2.500 85 N HA 0.371 5.105 4.740 -0.010 0.000 0.291 85 N C -0.923 174.436 175.510 -0.251 0.000 1.092 85 N CA -0.257 52.724 53.050 -0.114 0.000 0.890 85 N CB 2.304 40.635 38.487 -0.261 0.000 1.466 85 N HN 0.764 nan 8.380 nan 0.000 0.507 86 A N 2.353 125.120 122.820 -0.088 0.000 2.307 86 A HA 0.145 4.459 4.320 -0.010 0.000 0.218 86 A C -0.004 177.580 177.584 0.000 0.000 1.228 86 A CA 0.027 52.025 52.037 -0.066 0.000 0.857 86 A CB -0.572 18.404 19.000 -0.039 0.000 0.897 86 A HN 0.795 nan 8.150 nan 0.000 0.495 87 H N 0.538 119.661 119.070 0.088 0.000 2.592 87 H HA -0.154 4.396 4.556 -0.010 0.000 0.323 87 H C 0.021 175.382 175.328 0.056 0.000 1.117 87 H CA 0.935 57.018 56.048 0.059 0.000 1.120 87 H CB -2.043 27.736 29.762 0.029 0.000 1.561 87 H HN 0.789 nan 8.280 nan 0.000 0.409 88 S N -1.882 113.929 115.700 0.185 0.000 2.587 88 S HA 0.902 5.366 4.470 -0.010 0.000 0.269 88 S C -0.744 173.993 174.600 0.228 0.000 1.154 88 S CA -0.546 57.757 58.200 0.170 0.000 0.824 88 S CB 2.820 66.098 63.200 0.129 0.000 1.118 88 S HN 0.906 nan 8.310 nan 0.000 0.462 89 A N 0.499 123.407 122.820 0.148 0.000 2.549 89 A HA 0.885 5.199 4.320 -0.010 0.000 0.297 89 A C -0.763 176.820 177.584 -0.002 0.000 1.061 89 A CA -0.751 51.289 52.037 0.005 0.000 0.690 89 A CB 1.811 20.783 19.000 -0.048 0.000 1.287 89 A HN 0.856 nan 8.150 nan 0.000 0.402 90 T N 1.879 116.353 114.554 -0.135 0.000 2.848 90 T HA 0.681 5.025 4.350 -0.010 0.000 0.285 90 T C -0.175 174.289 174.700 -0.394 0.000 0.995 90 T CA -0.100 61.823 62.100 -0.293 0.000 0.970 90 T CB 1.416 69.979 68.868 -0.508 0.000 0.976 90 T HN 1.046 nan 8.240 nan 0.000 0.441 91 T N 0.382 114.723 114.554 -0.355 0.000 2.823 91 T HA 0.635 4.979 4.350 -0.010 0.000 0.279 91 T C -0.898 173.573 174.700 -0.382 0.000 0.998 91 T CA -0.858 61.086 62.100 -0.261 0.000 0.994 91 T CB 1.171 69.962 68.868 -0.129 0.000 0.960 91 T HN 0.548 nan 8.240 nan 0.000 0.448 92 W N 1.821 122.753 121.300 -0.614 0.000 2.417 92 W HA 0.549 5.203 4.660 -0.011 0.000 0.315 92 W C 0.030 176.224 176.519 -0.543 0.000 1.045 92 W CA -0.871 56.060 57.345 -0.690 0.000 1.221 92 W CB 2.131 30.704 29.460 -1.479 0.000 1.309 92 W HN 0.682 nan 8.180 nan 0.000 0.453 93 S N 2.027 117.690 115.700 -0.062 0.000 2.473 93 S HA 0.885 5.349 4.470 -0.010 0.000 0.307 93 S C -0.027 174.603 174.600 0.050 0.000 1.094 93 S CA -0.022 58.176 58.200 -0.003 0.000 1.070 93 S CB 1.364 64.561 63.200 -0.005 0.000 1.019 93 S HN 0.743 nan 8.310 nan 0.000 0.480 94 G N 2.664 111.518 108.800 0.090 0.000 2.435 94 G HA2 0.538 4.492 3.960 -0.010 0.000 0.296 94 G HA3 0.538 4.492 3.960 -0.010 0.000 0.296 94 G C -2.106 172.877 174.900 0.138 0.000 1.240 94 G CA -0.655 44.517 45.100 0.120 0.000 0.872 94 G HN 0.867 nan 8.290 nan 0.000 0.480 95 Q N -1.390 118.497 119.800 0.145 0.000 2.377 95 Q HA 0.619 4.953 4.340 -0.010 0.000 0.279 95 Q C -1.996 174.104 176.000 0.166 0.000 1.049 95 Q CA -1.071 54.824 55.803 0.153 0.000 0.825 95 Q CB 2.598 31.406 28.738 0.116 0.000 1.401 95 Q HN 0.796 nan 8.270 nan 0.000 0.404 96 Y N 1.482 121.811 120.300 0.049 0.000 2.320 96 Y HA 0.579 5.124 4.550 -0.009 0.000 0.334 96 Y C -1.469 174.472 175.900 0.068 0.000 1.055 96 Y CA -0.626 57.486 58.100 0.020 0.000 1.143 96 Y CB 1.506 39.957 38.460 -0.015 0.000 1.193 96 Y HN 0.496 nan 8.280 nan 0.000 0.477 97 V N 7.556 127.156 119.914 -0.523 0.000 2.376 97 V HA 0.520 4.634 4.120 -0.010 0.000 0.287 97 V C 0.573 176.293 176.094 -0.624 0.000 1.015 97 V CA -0.292 61.761 62.300 -0.412 0.000 0.834 97 V CB 0.753 32.486 31.823 -0.150 0.000 1.001 97 V HN 1.079 nan 8.190 nan 0.000 0.428 98 G N 2.601 111.060 108.800 -0.568 0.000 2.509 98 G HA2 0.742 4.697 3.960 -0.010 0.000 0.269 98 G HA3 0.742 4.697 3.960 -0.010 0.000 0.269 98 G C 0.449 175.295 174.900 -0.090 0.000 1.416 98 G CA 0.293 45.187 45.100 -0.344 0.000 1.052 98 G HN 1.543 nan 8.290 nan 0.000 0.542 99 G N -1.713 107.095 108.800 0.012 0.000 2.482 99 G HA2 0.283 4.237 3.960 -0.010 0.000 0.214 99 G HA3 0.283 4.237 3.960 -0.010 0.000 0.214 99 G C 1.252 176.172 174.900 0.034 0.000 1.271 99 G CA 1.092 46.206 45.100 0.024 0.000 0.944 99 G HN 1.750 nan 8.290 nan 0.000 0.568 100 A N 0.325 123.160 122.820 0.026 0.000 1.849 100 A HA 0.222 4.536 4.320 -0.010 0.000 0.217 100 A C 1.453 179.057 177.584 0.034 0.000 1.202 100 A CA 2.905 54.959 52.037 0.027 0.000 0.629 100 A CB -0.695 18.318 19.000 0.022 0.000 0.834 100 A HN 2.029 nan 8.150 nan 0.000 0.447 101 E N -0.551 119.674 120.200 0.041 0.000 2.183 101 E HA 0.635 4.979 4.350 -0.010 0.000 0.250 101 E C -0.396 176.255 176.600 0.086 0.000 0.901 101 E CA -0.175 56.261 56.400 0.060 0.000 0.741 101 E CB 0.854 30.589 29.700 0.059 0.000 1.182 101 E HN 0.496 nan 8.360 nan 0.000 0.425 102 A N 4.556 127.446 122.820 0.117 0.000 2.386 102 A HA 0.579 4.893 4.320 -0.010 0.000 0.248 102 A C 0.066 177.848 177.584 0.331 0.000 1.082 102 A CA -0.381 51.759 52.037 0.171 0.000 0.789 102 A CB 0.323 19.496 19.000 0.288 0.000 1.025 102 A HN 0.847 nan 8.150 nan 0.000 0.490 103 R N 0.491 121.146 120.500 0.258 0.000 2.764 103 R HA 0.723 5.057 4.340 -0.010 0.000 0.270 103 R C -1.910 174.485 176.300 0.158 0.000 1.014 103 R CA -0.812 55.491 56.100 0.339 0.000 0.904 103 R CB 1.179 31.608 30.300 0.216 0.000 1.236 103 R HN 0.455 nan 8.270 nan 0.000 0.466 104 I N 1.599 122.260 120.570 0.151 0.000 2.389 104 I HA 0.300 4.464 4.170 -0.010 0.000 0.288 104 I C -0.829 175.439 176.117 0.251 0.000 0.999 104 I CA -0.858 60.499 61.300 0.095 0.000 1.129 104 I CB 1.960 39.894 38.000 -0.110 0.000 1.288 104 I HN 0.589 nan 8.210 nan 0.000 0.444 105 N N 4.592 123.410 118.700 0.197 0.000 2.422 105 N HA 0.522 5.257 4.740 -0.010 0.000 0.266 105 N C -0.594 175.048 175.510 0.219 0.000 1.007 105 N CA -0.456 52.712 53.050 0.197 0.000 0.941 105 N CB 1.566 40.126 38.487 0.121 0.000 1.115 105 N HN 0.619 nan 8.380 nan 0.000 0.492 106 T N -1.064 113.658 114.554 0.281 0.000 2.883 106 T HA 0.401 4.745 4.350 -0.010 0.000 0.296 106 T C -0.989 173.842 174.700 0.218 0.000 1.117 106 T CA -1.003 61.258 62.100 0.267 0.000 1.006 106 T CB 1.916 71.034 68.868 0.417 0.000 1.191 106 T HN 0.202 nan 8.240 nan 0.000 0.508 107 Q N 0.822 120.691 119.800 0.115 0.000 2.345 107 Q HA 0.488 4.823 4.340 -0.010 0.000 0.268 107 Q C -1.105 174.869 176.000 -0.042 0.000 1.054 107 Q CA -0.855 54.932 55.803 -0.026 0.000 0.835 107 Q CB 2.673 31.363 28.738 -0.080 0.000 1.339 107 Q HN 0.870 nan 8.270 nan 0.000 0.447 108 W N 1.617 122.797 121.300 -0.200 0.000 2.950 108 W HA 0.706 5.365 4.660 -0.002 0.000 0.340 108 W C -1.928 174.394 176.519 -0.329 0.000 1.139 108 W CA -1.005 56.078 57.345 -0.436 0.000 1.188 108 W CB 0.740 29.649 29.460 -0.918 0.000 1.426 108 W HN 0.405 nan 8.180 nan 0.000 0.531 109 L N 3.411 124.660 121.223 0.042 0.000 2.356 109 L HA 0.528 4.862 4.340 -0.010 0.000 0.277 109 L C -0.585 176.312 176.870 0.046 0.000 0.996 109 L CA -0.954 53.915 54.840 0.047 0.000 0.822 109 L CB 2.209 44.245 42.059 -0.038 0.000 1.256 109 L HN 0.437 nan 8.230 nan 0.000 0.413 110 L N 3.056 124.345 121.223 0.110 0.000 2.298 110 L HA 0.579 4.913 4.340 -0.010 0.000 0.284 110 L C -0.766 176.105 176.870 0.003 0.000 1.013 110 L CA 0.063 54.904 54.840 0.000 0.000 0.824 110 L CB 1.567 43.599 42.059 -0.046 0.000 1.221 110 L HN 0.572 nan 8.230 nan 0.000 0.418 111 T N 2.472 117.023 114.554 -0.006 0.000 2.823 111 T HA 0.443 4.787 4.350 -0.010 0.000 0.279 111 T C -0.356 174.344 174.700 -0.001 0.000 0.998 111 T CA -0.385 61.707 62.100 -0.012 0.000 0.994 111 T CB 1.711 70.570 68.868 -0.014 0.000 0.960 111 T HN 0.575 nan 8.240 nan 0.000 0.448 112 S N 1.235 116.922 115.700 -0.022 0.000 2.565 112 S HA 0.648 5.112 4.470 -0.010 0.000 0.290 112 S C 0.673 175.262 174.600 -0.018 0.000 1.150 112 S CA -0.904 57.289 58.200 -0.012 0.000 1.058 112 S CB 1.433 64.609 63.200 -0.040 0.000 1.032 112 S HN 0.910 nan 8.310 nan 0.000 0.510 113 G N 1.915 110.720 108.800 0.007 0.000 2.378 113 G HA2 0.464 4.418 3.960 -0.010 0.000 0.255 113 G HA3 0.464 4.418 3.960 -0.010 0.000 0.255 113 G C 0.035 174.904 174.900 -0.053 0.000 1.270 113 G CA -0.215 44.873 45.100 -0.020 0.000 0.876 113 G HN 0.717 nan 8.290 nan 0.000 0.521 114 T N -1.266 113.248 114.554 -0.066 0.000 2.838 114 T HA 0.729 5.073 4.350 -0.010 0.000 0.292 114 T C 0.491 175.151 174.700 -0.067 0.000 1.113 114 T CA -0.244 61.804 62.100 -0.087 0.000 1.008 114 T CB 1.385 70.175 68.868 -0.131 0.000 1.259 114 T HN 0.787 nan 8.240 nan 0.000 0.520 115 T N -0.983 113.534 114.554 -0.062 0.000 2.726 115 T HA 0.307 4.651 4.350 -0.010 0.000 0.294 115 T C 1.132 175.817 174.700 -0.026 0.000 1.013 115 T CA -0.347 61.731 62.100 -0.036 0.000 0.996 115 T CB 0.243 69.097 68.868 -0.022 0.000 1.016 115 T HN 0.720 nan 8.240 nan 0.000 0.529 116 E N 0.648 120.845 120.200 -0.004 0.000 2.085 116 E HA -0.128 4.216 4.350 -0.010 0.000 0.194 116 E C 2.341 178.968 176.600 0.045 0.000 0.994 116 E CA 1.265 57.675 56.400 0.015 0.000 0.801 116 E CB -0.441 29.269 29.700 0.018 0.000 0.743 116 E HN 0.779 nan 8.360 nan 0.000 0.453 117 A N 0.953 123.806 122.820 0.054 0.000 2.119 117 A HA -0.055 4.259 4.320 -0.010 0.000 0.217 117 A C 1.420 179.114 177.584 0.183 0.000 1.153 117 A CA 0.776 52.881 52.037 0.114 0.000 0.692 117 A CB 0.081 19.141 19.000 0.098 0.000 0.799 117 A HN 0.072 nan 8.150 nan 0.000 0.458 118 N N -0.573 118.145 118.700 0.030 0.000 2.204 118 N HA 0.256 4.990 4.740 -0.010 0.000 0.219 118 N C 1.266 176.549 175.510 -0.378 0.000 1.151 118 N CA 0.701 53.630 53.050 -0.201 0.000 0.867 118 N CB 0.359 38.709 38.487 -0.229 0.000 1.043 118 N HN 0.372 nan 8.380 nan 0.000 0.516 119 A N 0.877 123.633 122.820 -0.106 0.000 2.070 119 A HA -0.123 4.191 4.320 -0.010 0.000 0.220 119 A C 1.785 179.316 177.584 -0.089 0.000 1.159 119 A CA 0.725 52.709 52.037 -0.089 0.000 0.656 119 A CB -0.851 18.154 19.000 0.007 0.000 0.800 119 A HN 0.627 nan 8.150 nan 0.000 0.453 120 W N 0.768 122.065 121.300 -0.006 0.000 2.611 120 W HA -0.023 4.630 4.660 -0.012 0.000 0.251 120 W C 0.497 177.012 176.519 -0.007 0.000 1.265 120 W CA 0.997 58.337 57.345 -0.007 0.000 1.295 120 W CB -0.461 28.994 29.460 -0.008 0.000 1.129 120 W HN 0.474 nan 8.180 nan 0.000 0.630 121 K N 1.268 121.150 120.400 -0.863 0.000 2.498 121 K HA 0.166 4.480 4.320 -0.010 0.000 0.207 121 K C 1.591 177.983 176.600 -0.347 0.000 1.033 121 K CA 0.640 56.569 56.287 -0.596 0.000 1.138 121 K CB 0.059 31.960 32.500 -0.997 0.000 0.860 121 K HN -0.011 nan 8.250 nan 0.000 0.490 122 S N 0.142 115.689 115.700 -0.255 0.000 2.436 122 S HA -0.033 4.431 4.470 -0.010 0.000 0.228 122 S C 0.697 175.246 174.600 -0.084 0.000 1.014 122 S CA 0.258 58.366 58.200 -0.153 0.000 0.950 122 S CB -0.166 62.968 63.200 -0.110 0.000 0.784 122 S HN 0.156 nan 8.310 nan 0.000 0.504 123 T N 2.431 116.954 114.554 -0.052 0.000 2.809 123 T HA 0.605 4.949 4.350 -0.010 0.000 0.284 123 T C -0.691 174.007 174.700 -0.004 0.000 0.992 123 T CA -0.612 61.476 62.100 -0.020 0.000 0.957 123 T CB 1.511 70.370 68.868 -0.016 0.000 0.942 123 T HN 0.187 nan 8.240 nan 0.000 0.439 124 L N 2.823 124.064 121.223 0.030 0.000 2.343 124 L HA 0.807 5.141 4.340 -0.010 0.000 0.275 124 L C -0.122 176.753 176.870 0.008 0.000 1.056 124 L CA -1.035 53.838 54.840 0.056 0.000 0.804 124 L CB 1.611 43.769 42.059 0.164 0.000 1.203 124 L HN 0.333 nan 8.230 nan 0.000 0.440 125 V N 1.227 121.030 119.914 -0.185 0.000 2.914 125 V HA 1.000 5.114 4.120 -0.010 0.000 0.314 125 V C -0.146 175.352 176.094 -0.994 0.000 1.084 125 V CA 0.150 62.156 62.300 -0.491 0.000 0.963 125 V CB 1.887 33.533 31.823 -0.295 0.000 1.025 125 V HN 0.890 nan 8.190 nan 0.000 0.432 126 G N 3.416 111.185 108.800 -1.718 0.000 2.489 126 G HA2 0.621 4.575 3.960 -0.010 0.000 0.305 126 G HA3 0.621 4.575 3.960 -0.010 0.000 0.305 126 G C -1.707 172.320 174.900 -1.455 0.000 1.311 126 G CA -0.138 43.935 45.100 -1.712 0.000 0.813 126 G HN 1.633 nan 8.290 nan 0.000 0.480 127 H N -1.358 117.303 119.070 -0.682 0.000 2.894 127 H HA 0.808 5.361 4.556 -0.005 0.000 0.367 127 H C -1.928 173.524 175.328 0.207 0.000 1.144 127 H CA -0.939 54.991 56.048 -0.198 0.000 1.180 127 H CB 2.504 32.187 29.762 -0.131 0.000 1.758 127 H HN 0.329 nan 8.280 nan 0.000 0.541 128 D N 1.537 122.204 120.400 0.445 0.000 2.575 128 D HA 0.425 5.059 4.640 -0.010 0.000 0.236 128 D C -0.646 175.788 176.300 0.223 0.000 1.075 128 D CA -0.481 53.715 54.000 0.326 0.000 0.860 128 D CB 2.529 43.584 40.800 0.424 0.000 1.475 128 D HN 0.647 nan 8.370 nan 0.000 0.474 129 T N 1.590 116.184 114.554 0.066 0.000 2.792 129 T HA 0.480 4.824 4.350 -0.010 0.000 0.280 129 T C -0.572 174.123 174.700 -0.008 0.000 0.990 129 T CA -0.418 61.756 62.100 0.124 0.000 0.960 129 T CB 0.307 69.261 68.868 0.144 0.000 0.939 129 T HN 0.060 nan 8.240 nan 0.000 0.439 130 F N 2.679 122.783 119.950 0.257 0.000 2.436 130 F HA 0.591 5.111 4.527 -0.011 0.000 0.340 130 F C 1.167 177.276 175.800 0.514 0.000 1.113 130 F CA -0.614 57.593 58.000 0.345 0.000 1.022 130 F CB 1.768 40.921 39.000 0.255 0.000 1.128 130 F HN 0.540 nan 8.300 nan 0.000 0.466 131 T N -1.197 113.787 114.554 0.716 0.000 2.864 131 T HA 0.404 4.748 4.350 -0.010 0.000 0.289 131 T C 0.429 175.416 174.700 0.479 0.000 1.082 131 T CA -1.012 61.456 62.100 0.612 0.000 1.009 131 T CB 2.022 71.090 68.868 0.333 0.000 1.234 131 T HN 0.540 nan 8.240 nan 0.000 0.526 132 K N -0.089 120.378 120.400 0.111 0.000 2.459 132 K HA 0.245 4.559 4.320 -0.010 0.000 0.193 132 K C 0.077 176.748 176.600 0.117 0.000 1.030 132 K CA 0.174 56.394 56.287 -0.112 0.000 1.026 132 K CB 0.223 32.491 32.500 -0.386 0.000 0.809 132 K HN 0.366 nan 8.250 nan 0.000 0.504 133 V N 2.176 122.172 119.914 0.136 0.000 2.427 133 V HA 0.144 4.258 4.120 -0.010 0.000 0.286 133 V C 0.005 176.074 176.094 -0.042 0.000 1.034 133 V CA -0.890 61.428 62.300 0.030 0.000 0.893 133 V CB 1.512 33.346 31.823 0.019 0.000 0.982 133 V HN 0.044 nan 8.190 nan 0.000 0.452 134 K N 6.051 126.230 120.400 -0.368 0.000 2.234 134 K HA 0.464 4.778 4.320 -0.010 0.000 0.282 134 K C -2.206 174.280 176.600 -0.190 0.000 1.039 134 K CA -1.170 54.819 56.287 -0.498 0.000 0.928 134 K CB 1.136 33.050 32.500 -0.976 0.000 1.039 134 K HN 0.516 nan 8.250 nan 0.000 0.470 135 P HA 0.222 nan 4.420 nan 0.000 0.297 135 P C -0.937 176.339 177.300 -0.039 0.000 1.307 135 P CA -0.710 62.371 63.100 -0.032 0.000 0.773 135 P CB 1.336 33.045 31.700 0.015 0.000 1.265 136 S N 0.000 115.689 115.700 -0.019 0.000 2.498 136 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 136 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 136 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517