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 1swo_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAFKSTLV GHDTFTKVKP 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 0.000 174.796 174.900 -0.173 0.000 0.946 16 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 17 I N 1.648 121.957 120.570 -0.436 0.000 2.353 17 I HA 0.054 4.218 4.170 -0.010 0.000 0.248 17 I C 1.303 177.384 176.117 -0.060 0.000 1.119 17 I CA 0.972 62.061 61.300 -0.350 0.000 1.417 17 I CB -0.282 37.340 38.000 -0.631 0.000 1.078 17 I HN 0.219 nan 8.210 nan 0.000 0.421 18 T N 1.762 116.205 114.554 -0.186 0.000 2.908 18 T HA 0.395 4.739 4.350 -0.010 0.000 0.301 18 T C 0.294 174.888 174.700 -0.177 0.000 1.019 18 T CA 0.814 62.805 62.100 -0.182 0.000 1.152 18 T CB 0.497 69.261 68.868 -0.173 0.000 0.966 18 T HN 0.665 nan 8.240 nan 0.000 0.540 19 G N 2.254 110.907 108.800 -0.245 0.000 2.357 19 G HA2 0.265 4.219 3.960 -0.010 0.000 0.289 19 G HA3 0.265 4.219 3.960 -0.010 0.000 0.289 19 G C -0.952 173.676 174.900 -0.454 0.000 1.302 19 G CA -0.983 43.902 45.100 -0.359 0.000 0.936 19 G HN 0.671 nan 8.290 nan 0.000 0.513 20 T N 0.834 115.070 114.554 -0.529 0.000 2.767 20 T HA 0.601 4.944 4.350 -0.010 0.000 0.284 20 T C -1.002 173.259 174.700 -0.730 0.000 0.973 20 T CA 0.213 61.989 62.100 -0.540 0.000 0.996 20 T CB 0.695 69.328 68.868 -0.391 0.000 0.927 20 T HN 0.446 nan 8.240 nan 0.000 0.456 21 W N 2.080 123.044 121.300 -0.560 0.000 2.781 21 W HA 0.657 5.312 4.660 -0.009 0.000 0.345 21 W C -1.080 175.200 176.519 -0.399 0.000 1.085 21 W CA -0.924 56.254 57.345 -0.277 0.000 1.198 21 W CB 1.185 30.653 29.460 0.014 0.000 1.423 21 W HN 0.552 nan 8.180 nan 0.000 0.532 22 Y N 1.933 122.540 120.300 0.511 0.000 2.477 22 Y HA 0.306 4.850 4.550 -0.011 0.000 0.347 22 Y C 0.404 176.480 175.900 0.292 0.000 0.981 22 Y CA -1.407 56.897 58.100 0.339 0.000 1.033 22 Y CB 1.233 39.788 38.460 0.159 0.000 1.245 22 Y HN 0.421 nan 8.280 nan 0.000 0.455 23 N N 0.996 119.823 118.700 0.211 0.000 2.491 23 N HA 0.059 4.792 4.740 -0.010 0.000 0.279 23 N C 0.853 176.369 175.510 0.010 0.000 1.236 23 N CA -0.660 52.277 53.050 -0.189 0.000 0.982 23 N CB 0.491 38.614 38.487 -0.607 0.000 1.194 23 N HN 0.699 nan 8.380 nan 0.000 0.582 24 Q N -0.353 119.430 119.800 -0.029 0.000 2.364 24 Q HA -0.061 4.273 4.340 -0.010 0.000 0.209 24 Q C 0.738 176.763 176.000 0.043 0.000 0.977 24 Q CA 1.405 57.226 55.803 0.031 0.000 0.885 24 Q CB -0.453 28.307 28.738 0.037 0.000 0.941 24 Q HN 0.734 nan 8.270 nan 0.000 0.464 25 L N -0.429 120.823 121.223 0.049 0.000 2.728 25 L HA 0.339 4.673 4.340 -0.010 0.000 0.238 25 L C 0.942 177.855 176.870 0.072 0.000 1.143 25 L CA 0.291 55.165 54.840 0.058 0.000 0.937 25 L CB 0.324 42.421 42.059 0.064 0.000 1.225 25 L HN 0.419 nan 8.230 nan 0.000 0.507 26 G N -0.511 108.346 108.800 0.094 0.000 2.157 26 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.239 26 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.239 26 G C 0.305 175.299 174.900 0.156 0.000 0.982 26 G CA 0.197 45.367 45.100 0.116 0.000 0.650 26 G HN 0.280 nan 8.290 nan 0.000 0.527 27 S N 0.692 116.480 115.700 0.146 0.000 2.576 27 S HA 0.584 5.048 4.470 -0.010 0.000 0.276 27 S C 0.465 175.093 174.600 0.046 0.000 1.339 27 S CA 0.621 58.873 58.200 0.086 0.000 1.039 27 S CB 1.272 64.557 63.200 0.142 0.000 0.902 27 S HN 0.463 nan 8.310 nan 0.000 0.516 28 T N 3.261 117.727 114.554 -0.146 0.000 2.829 28 T HA 0.502 4.846 4.350 -0.010 0.000 0.280 28 T C -1.089 173.401 174.700 -0.351 0.000 0.999 28 T CA -0.366 61.624 62.100 -0.183 0.000 0.983 28 T CB 0.691 69.494 68.868 -0.109 0.000 0.968 28 T HN 0.442 nan 8.240 nan 0.000 0.446 29 F N 4.476 124.181 119.950 -0.409 0.000 2.513 29 F HA 0.609 5.131 4.527 -0.010 0.000 0.358 29 F C -1.388 174.240 175.800 -0.286 0.000 1.118 29 F CA -1.879 55.883 58.000 -0.398 0.000 1.037 29 F CB 0.192 38.895 39.000 -0.494 0.000 1.276 29 F HN 0.434 nan 8.300 nan 0.000 0.446 30 I N 7.154 127.510 120.570 -0.357 0.000 2.315 30 I HA 0.490 4.653 4.170 -0.010 0.000 0.291 30 I C -0.652 175.142 176.117 -0.539 0.000 1.006 30 I CA -0.944 60.097 61.300 -0.430 0.000 1.265 30 I CB 1.401 39.250 38.000 -0.251 0.000 1.387 30 I HN 0.436 nan 8.210 nan 0.000 0.475 31 V N 5.394 124.907 119.914 -0.668 0.000 2.925 31 V HA 0.560 4.674 4.120 -0.010 0.000 0.311 31 V C -0.499 175.368 176.094 -0.379 0.000 1.104 31 V CA -0.055 61.880 62.300 -0.608 0.000 0.954 31 V CB 2.733 33.935 31.823 -1.035 0.000 1.022 31 V HN 0.750 nan 8.190 nan 0.000 0.427 32 T N 5.449 119.838 114.554 -0.275 0.000 2.786 32 T HA 0.683 5.027 4.350 -0.010 0.000 0.283 32 T C -0.232 174.353 174.700 -0.192 0.000 0.992 32 T CA 0.095 62.073 62.100 -0.203 0.000 0.954 32 T CB 1.324 70.111 68.868 -0.135 0.000 0.934 32 T HN 1.108 nan 8.240 nan 0.000 0.440 33 A N 3.176 125.860 122.820 -0.227 0.000 2.294 33 A HA 0.700 5.014 4.320 -0.010 0.000 0.316 33 A C 0.931 178.495 177.584 -0.032 0.000 1.359 33 A CA -0.616 51.265 52.037 -0.260 0.000 0.956 33 A CB -0.094 18.517 19.000 -0.648 0.000 1.155 33 A HN 0.925 nan 8.150 nan 0.000 0.544 34 G N 0.575 109.425 108.800 0.082 0.000 2.651 34 G HA2 0.433 4.386 3.960 -0.010 0.000 0.260 34 G HA3 0.433 4.386 3.960 -0.010 0.000 0.260 34 G C 1.125 176.122 174.900 0.161 0.000 1.216 34 G CA 0.105 45.263 45.100 0.096 0.000 0.913 34 G HN 1.216 nan 8.290 nan 0.000 0.535 35 A N -0.113 122.759 122.820 0.086 0.000 1.969 35 A HA -0.011 4.303 4.320 -0.010 0.000 0.218 35 A C 1.734 179.337 177.584 0.031 0.000 1.169 35 A CA 1.949 54.024 52.037 0.064 0.000 0.635 35 A CB -0.204 18.815 19.000 0.031 0.000 0.810 35 A HN 0.617 nan 8.150 nan 0.000 0.445 36 D N -1.921 118.493 120.400 0.023 0.000 2.336 36 D HA 0.306 4.940 4.640 -0.010 0.000 0.228 36 D C 1.051 177.321 176.300 -0.050 0.000 1.120 36 D CA 0.578 54.570 54.000 -0.013 0.000 0.839 36 D CB -0.683 40.120 40.800 0.004 0.000 0.932 36 D HN 0.682 nan 8.370 nan 0.000 0.509 37 G N -0.523 108.210 108.800 -0.111 0.000 2.159 37 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.256 37 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.256 37 G C 0.447 175.386 174.900 0.064 0.000 0.977 37 G CA 0.073 44.999 45.100 -0.291 0.000 0.652 37 G HN 0.841 nan 8.290 nan 0.000 0.531 38 A N -0.091 122.831 122.820 0.171 0.000 2.327 38 A HA 0.772 5.085 4.320 -0.010 0.000 0.283 38 A C -0.255 177.451 177.584 0.203 0.000 1.127 38 A CA -0.188 51.950 52.037 0.167 0.000 0.810 38 A CB 0.910 19.963 19.000 0.087 0.000 1.066 38 A HN 0.791 nan 8.150 nan 0.000 0.492 39 L N 2.560 123.869 121.223 0.143 0.000 2.325 39 L HA 0.631 4.965 4.340 -0.010 0.000 0.281 39 L C 0.472 177.349 176.870 0.012 0.000 1.004 39 L CA 0.289 55.154 54.840 0.042 0.000 0.823 39 L CB 1.464 43.566 42.059 0.071 0.000 1.236 39 L HN 0.904 nan 8.230 nan 0.000 0.415 40 T N 0.173 114.699 114.554 -0.045 0.000 2.900 40 T HA 0.991 5.335 4.350 -0.010 0.000 0.295 40 T C -0.140 174.503 174.700 -0.095 0.000 1.044 40 T CA -0.197 61.878 62.100 -0.041 0.000 0.995 40 T CB 2.392 71.243 68.868 -0.027 0.000 1.072 40 T HN 0.864 nan 8.240 nan 0.000 0.473 41 G N 0.465 109.223 108.800 -0.071 0.000 2.392 41 G HA2 0.539 4.493 3.960 -0.010 0.000 0.260 41 G HA3 0.539 4.493 3.960 -0.010 0.000 0.260 41 G C -1.325 173.555 174.900 -0.033 0.000 1.226 41 G CA -0.460 44.582 45.100 -0.097 0.000 0.913 41 G HN 0.894 nan 8.290 nan 0.000 0.483 42 T N -0.401 114.137 114.554 -0.026 0.000 2.909 42 T HA 0.630 4.974 4.350 -0.010 0.000 0.299 42 T C -2.090 172.692 174.700 0.137 0.000 1.073 42 T CA -0.200 61.931 62.100 0.051 0.000 0.999 42 T CB 1.768 70.640 68.868 0.008 0.000 1.098 42 T HN 0.600 nan 8.240 nan 0.000 0.477 43 Y N 1.767 122.122 120.300 0.092 0.000 2.406 43 Y HA 0.568 5.111 4.550 -0.011 0.000 0.340 43 Y C -0.527 175.543 175.900 0.284 0.000 0.975 43 Y CA -0.852 57.346 58.100 0.163 0.000 1.056 43 Y CB 1.564 40.097 38.460 0.122 0.000 1.210 43 Y HN 0.617 nan 8.280 nan 0.000 0.448 44 E N 3.969 124.233 120.200 0.107 0.000 2.185 44 E HA 0.396 4.740 4.350 -0.010 0.000 0.261 44 E C -1.414 175.321 176.600 0.224 0.000 0.879 44 E CA -0.525 56.036 56.400 0.268 0.000 0.756 44 E CB 1.349 31.132 29.700 0.137 0.000 1.152 44 E HN 0.541 nan 8.360 nan 0.000 0.416 45 S N 2.748 118.756 115.700 0.513 0.000 2.554 45 S HA 0.475 4.938 4.470 -0.010 0.000 0.278 45 S C 0.770 175.495 174.600 0.208 0.000 1.242 45 S CA 0.167 58.629 58.200 0.437 0.000 1.051 45 S CB 1.344 64.777 63.200 0.389 0.000 0.986 45 S HN 0.663 nan 8.310 nan 0.000 0.502 46 A N 3.961 126.872 122.820 0.151 0.000 1.975 46 A HA 0.267 4.581 4.320 -0.010 0.000 0.215 46 A C 0.842 178.456 177.584 0.048 0.000 1.170 46 A CA 1.048 53.139 52.037 0.090 0.000 0.656 46 A CB -0.472 18.576 19.000 0.081 0.000 0.821 46 A HN 1.073 nan 8.150 nan 0.000 0.449 47 V N -4.603 115.325 119.914 0.024 0.000 2.994 47 V HA 0.848 4.962 4.120 -0.010 0.000 0.318 47 V C 0.535 176.556 176.094 -0.121 0.000 1.085 47 V CA -0.364 61.915 62.300 -0.035 0.000 0.998 47 V CB 0.505 32.308 31.823 -0.033 0.000 1.063 47 V HN 1.861 nan 8.190 nan 0.000 0.447 48 G N 2.063 110.785 108.800 -0.131 0.000 2.568 48 G HA2 -0.237 3.716 3.960 -0.010 0.000 0.222 48 G HA3 -0.237 3.716 3.960 -0.010 0.000 0.222 48 G C -0.152 174.648 174.900 -0.167 0.000 1.321 48 G CA 0.252 45.234 45.100 -0.196 0.000 0.893 48 G HN 1.471 nan 8.290 nan 0.000 0.569 49 N N 1.829 120.396 118.700 -0.221 0.000 3.245 49 N HA 0.589 5.323 4.740 -0.010 0.000 0.296 49 N C 0.166 175.613 175.510 -0.105 0.000 1.254 49 N CA 0.985 53.953 53.050 -0.136 0.000 1.190 49 N CB -0.493 37.918 38.487 -0.127 0.000 1.460 49 N HN 1.258 nan 8.380 nan 0.000 0.538 50 A N 0.899 123.704 122.820 -0.025 0.000 2.515 50 A HA 0.765 5.079 4.320 -0.010 0.000 0.296 50 A C -1.022 176.707 177.584 0.242 0.000 1.094 50 A CA -0.705 51.440 52.037 0.179 0.000 0.718 50 A CB 1.528 20.576 19.000 0.080 0.000 1.307 50 A HN 0.417 nan 8.150 nan 0.000 0.408 51 E N 0.749 121.180 120.200 0.385 0.000 2.506 51 E HA 0.511 4.855 4.350 -0.010 0.000 0.308 51 E C -0.420 176.242 176.600 0.102 0.000 0.931 51 E CA 0.229 56.730 56.400 0.167 0.000 0.800 51 E CB 1.054 30.802 29.700 0.079 0.000 1.292 51 E HN 1.495 nan 8.360 nan 0.000 0.401 52 S N 1.579 117.304 115.700 0.042 0.000 3.740 52 S HA -0.176 4.288 4.470 -0.010 0.000 0.637 52 S C -0.482 174.146 174.600 0.047 0.000 2.126 52 S CA 0.403 58.605 58.200 0.003 0.000 2.309 52 S CB -0.155 63.031 63.200 -0.023 0.000 0.330 52 S HN 0.687 nan 8.310 nan 0.000 1.786 53 R N -0.098 120.401 120.500 -0.002 0.000 2.459 53 R HA 0.579 4.913 4.340 -0.010 0.000 0.281 53 R C -1.096 175.127 176.300 -0.129 0.000 1.050 53 R CA -0.159 55.968 56.100 0.045 0.000 1.055 53 R CB 0.525 30.851 30.300 0.044 0.000 1.045 53 R HN 0.475 nan 8.270 nan 0.000 0.495 54 Y N -0.223 120.171 120.300 0.158 0.000 2.485 54 Y HA 0.281 4.825 4.550 -0.010 0.000 0.345 54 Y C 0.080 175.994 175.900 0.024 0.000 0.998 54 Y CA -0.999 57.144 58.100 0.071 0.000 1.059 54 Y CB 1.598 40.038 38.460 -0.032 0.000 1.234 54 Y HN 0.181 nan 8.280 nan 0.000 0.461 55 V N 4.446 124.442 119.914 0.136 0.000 2.686 55 V HA 0.229 4.343 4.120 -0.010 0.000 0.295 55 V C -0.245 175.882 176.094 0.054 0.000 1.055 55 V CA -0.289 62.053 62.300 0.070 0.000 1.050 55 V CB 0.591 32.439 31.823 0.041 0.000 0.984 55 V HN 0.570 nan 8.190 nan 0.000 0.482 56 L N 3.027 124.283 121.223 0.055 0.000 2.341 56 L HA 1.014 5.348 4.340 -0.010 0.000 0.267 56 L C -0.453 176.460 176.870 0.071 0.000 1.009 56 L CA -0.123 54.763 54.840 0.076 0.000 0.819 56 L CB 2.353 44.461 42.059 0.082 0.000 1.323 56 L HN 0.547 nan 8.230 nan 0.000 0.425 57 T N 0.640 115.265 114.554 0.120 0.000 2.923 57 T HA 0.880 5.223 4.350 -0.010 0.000 0.311 57 T C -0.537 174.273 174.700 0.183 0.000 1.183 57 T CA 0.140 62.307 62.100 0.112 0.000 1.020 57 T CB 1.443 70.355 68.868 0.073 0.000 1.165 57 T HN 1.336 nan 8.240 nan 0.000 0.482 58 G N 2.558 111.464 108.800 0.176 0.000 2.650 58 G HA2 0.715 4.668 3.960 -0.010 0.000 0.310 58 G HA3 0.715 4.668 3.960 -0.010 0.000 0.310 58 G C -1.940 173.070 174.900 0.184 0.000 1.270 58 G CA -0.742 44.490 45.100 0.219 0.000 0.810 58 G HN 0.697 nan 8.290 nan 0.000 0.493 59 R N -1.026 119.600 120.500 0.209 0.000 2.771 59 R HA 0.613 4.947 4.340 -0.010 0.000 0.274 59 R C -1.634 174.839 176.300 0.289 0.000 0.987 59 R CA -0.654 55.566 56.100 0.200 0.000 0.908 59 R CB 1.747 32.112 30.300 0.109 0.000 1.213 59 R HN 0.863 nan 8.270 nan 0.000 0.468 60 Y N -2.068 118.267 120.300 0.060 0.000 2.588 60 Y HA 0.431 4.974 4.550 -0.011 0.000 0.343 60 Y C -0.876 175.050 175.900 0.043 0.000 1.065 60 Y CA -1.757 56.377 58.100 0.058 0.000 1.038 60 Y CB 1.052 39.538 38.460 0.043 0.000 1.297 60 Y HN 0.465 nan 8.280 nan 0.000 0.467 61 D N 1.450 121.805 120.400 -0.075 0.000 2.344 61 D HA 0.137 4.770 4.640 -0.010 0.000 0.253 61 D C 0.662 176.789 176.300 -0.288 0.000 1.255 61 D CA 0.461 54.365 54.000 -0.160 0.000 0.894 61 D CB 0.882 41.682 40.800 0.000 0.000 1.067 61 D HN 0.690 nan 8.370 nan 0.000 0.492 62 S N 2.327 117.740 115.700 -0.478 0.000 2.603 62 S HA 0.229 4.693 4.470 -0.010 0.000 0.220 62 S C 0.804 175.348 174.600 -0.093 0.000 0.967 62 S CA -0.099 57.866 58.200 -0.392 0.000 0.920 62 S CB 0.249 63.193 63.200 -0.426 0.000 0.773 62 S HN 0.472 nan 8.310 nan 0.000 0.529 63 A N 2.487 125.271 122.820 -0.060 0.000 3.370 63 A HA 0.579 4.893 4.320 -0.010 0.000 0.295 63 A C -2.699 174.897 177.584 0.019 0.000 1.030 63 A CA -1.265 50.768 52.037 -0.006 0.000 0.883 63 A CB 0.398 19.387 19.000 -0.017 0.000 1.191 63 A HN 0.367 nan 8.150 nan 0.000 0.507 64 P HA 0.402 nan 4.420 nan 0.000 0.272 64 P C 0.436 177.769 177.300 0.056 0.000 1.240 64 P CA 0.024 63.165 63.100 0.068 0.000 0.791 64 P CB 0.825 32.593 31.700 0.113 0.000 0.978 65 A N 1.381 124.232 122.820 0.052 0.000 2.448 65 A HA 0.210 4.524 4.320 -0.010 0.000 0.239 65 A C 1.398 179.010 177.584 0.047 0.000 1.080 65 A CA 0.414 52.476 52.037 0.043 0.000 0.779 65 A CB -0.711 18.312 19.000 0.038 0.000 1.026 65 A HN 0.600 nan 8.150 nan 0.000 0.499 66 T N 0.459 115.036 114.554 0.039 0.000 3.009 66 T HA -0.036 4.308 4.350 -0.010 0.000 0.258 66 T C 0.999 175.721 174.700 0.036 0.000 1.063 66 T CA 0.970 63.093 62.100 0.039 0.000 1.139 66 T CB -0.375 68.512 68.868 0.032 0.000 0.890 66 T HN 0.896 nan 8.240 nan 0.000 0.471 67 D N 1.894 122.313 120.400 0.031 0.000 2.422 67 D HA 0.088 4.722 4.640 -0.010 0.000 0.245 67 D C 1.468 177.785 176.300 0.028 0.000 1.102 67 D CA 0.735 54.751 54.000 0.027 0.000 0.981 67 D CB -1.310 39.504 40.800 0.024 0.000 0.877 67 D HN 0.509 nan 8.370 nan 0.000 0.522 68 G N -1.466 107.354 108.800 0.033 0.000 2.176 68 G HA2 -0.288 3.665 3.960 -0.010 0.000 0.253 68 G HA3 -0.288 3.665 3.960 -0.010 0.000 0.253 68 G C 0.417 175.335 174.900 0.031 0.000 0.979 68 G CA 0.189 45.307 45.100 0.030 0.000 0.641 68 G HN 0.489 nan 8.290 nan 0.000 0.530 69 S N 0.529 116.252 115.700 0.038 0.000 2.585 69 S HA 0.547 5.011 4.470 -0.010 0.000 0.273 69 S C 1.175 175.809 174.600 0.056 0.000 1.339 69 S CA 0.206 58.431 58.200 0.043 0.000 1.028 69 S CB 1.200 64.427 63.200 0.045 0.000 0.906 69 S HN 1.220 nan 8.310 nan 0.000 0.528 70 G N 0.921 109.755 108.800 0.057 0.000 2.616 70 G HA2 0.380 4.333 3.960 -0.010 0.000 0.268 70 G HA3 0.380 4.333 3.960 -0.010 0.000 0.268 70 G C -0.592 174.383 174.900 0.126 0.000 1.213 70 G CA -0.454 44.693 45.100 0.079 0.000 0.926 70 G HN 0.576 nan 8.290 nan 0.000 0.523 71 T N 1.079 115.750 114.554 0.196 0.000 2.762 71 T HA 0.526 4.869 4.350 -0.010 0.000 0.303 71 T C 0.689 175.519 174.700 0.217 0.000 0.977 71 T CA 0.012 62.251 62.100 0.232 0.000 0.961 71 T CB 0.752 69.827 68.868 0.345 0.000 0.944 71 T HN 0.815 nan 8.240 nan 0.000 0.481 72 A N 4.441 127.360 122.820 0.164 0.000 2.498 72 A HA 0.692 5.005 4.320 -0.010 0.000 0.239 72 A C 0.126 177.826 177.584 0.195 0.000 1.068 72 A CA -0.327 51.801 52.037 0.151 0.000 0.766 72 A CB -0.075 18.987 19.000 0.104 0.000 1.003 72 A HN 0.986 nan 8.150 nan 0.000 0.497 73 L N -0.470 120.871 121.223 0.196 0.000 2.775 73 L HA 0.948 5.282 4.340 -0.010 0.000 0.263 73 L C -0.434 176.570 176.870 0.223 0.000 1.017 73 L CA -0.410 54.578 54.840 0.247 0.000 0.891 73 L CB 1.675 43.906 42.059 0.287 0.000 1.482 73 L HN 1.215 nan 8.230 nan 0.000 0.410 74 G N 0.065 109.028 108.800 0.271 0.000 2.673 74 G HA2 0.672 4.625 3.960 -0.010 0.000 0.292 74 G HA3 0.672 4.625 3.960 -0.010 0.000 0.292 74 G C -2.488 172.626 174.900 0.356 0.000 1.450 74 G CA -0.160 45.056 45.100 0.193 0.000 0.837 74 G HN 1.383 nan 8.290 nan 0.000 0.505 75 W N -0.506 120.840 121.300 0.076 0.000 3.066 75 W HA 0.776 5.431 4.660 -0.009 0.000 0.330 75 W C -1.207 175.390 176.519 0.131 0.000 1.253 75 W CA -1.196 56.182 57.345 0.054 0.000 1.187 75 W CB 0.924 30.362 29.460 -0.036 0.000 1.434 75 W HN 0.620 nan 8.180 nan 0.000 0.572 76 T N 1.845 116.557 114.554 0.263 0.000 2.876 76 T HA 0.637 4.980 4.350 -0.010 0.000 0.289 76 T C -1.440 173.336 174.700 0.128 0.000 1.014 76 T CA -0.680 61.490 62.100 0.118 0.000 0.986 76 T CB 1.863 70.754 68.868 0.038 0.000 1.021 76 T HN 0.459 nan 8.240 nan 0.000 0.458 77 V N 2.100 121.987 119.914 -0.046 0.000 2.483 77 V HA 0.717 4.830 4.120 -0.010 0.000 0.297 77 V C 0.021 175.758 176.094 -0.594 0.000 1.027 77 V CA -1.027 61.044 62.300 -0.381 0.000 0.855 77 V CB 1.504 32.849 31.823 -0.798 0.000 0.995 77 V HN 1.119 nan 8.190 nan 0.000 0.424 78 A N 4.119 126.699 122.820 -0.401 0.000 2.320 78 A HA 0.522 4.836 4.320 -0.010 0.000 0.287 78 A C -0.484 176.868 177.584 -0.387 0.000 1.181 78 A CA -0.373 51.484 52.037 -0.301 0.000 0.831 78 A CB 0.107 19.056 19.000 -0.085 0.000 1.102 78 A HN 0.931 nan 8.150 nan 0.000 0.513 79 W N 2.698 123.912 121.300 -0.143 0.000 1.395 79 W HA 0.325 4.978 4.660 -0.012 0.000 0.451 79 W C 0.788 177.305 176.519 -0.003 0.000 0.619 79 W CA 0.099 57.234 57.345 -0.349 0.000 2.212 79 W CB 0.098 29.331 29.460 -0.377 0.000 1.537 79 W HN 0.607 nan 8.180 nan 0.000 0.275 80 K N 3.004 123.623 120.400 0.365 0.000 2.507 80 K HA 0.207 4.521 4.320 -0.010 0.000 0.252 80 K C -0.462 176.361 176.600 0.371 0.000 0.943 80 K CA -0.483 56.015 56.287 0.351 0.000 0.808 80 K CB 0.698 33.299 32.500 0.168 0.000 1.142 80 K HN 0.200 nan 8.250 nan 0.000 0.426 81 N N 1.581 120.431 118.700 0.251 0.000 3.439 81 N HA 0.158 4.891 4.740 -0.010 0.000 0.343 81 N C -0.069 175.402 175.510 -0.065 0.000 1.597 81 N CA -0.719 52.320 53.050 -0.019 0.000 0.733 81 N CB 0.124 38.417 38.487 -0.323 0.000 1.973 81 N HN 0.527 nan 8.380 nan 0.000 0.646 82 N N -1.668 116.895 118.700 -0.228 0.000 2.494 82 N HA -0.009 4.724 4.740 -0.010 0.000 0.182 82 N C 0.184 175.479 175.510 -0.357 0.000 1.076 82 N CA 0.628 53.482 53.050 -0.327 0.000 0.908 82 N CB 0.021 38.210 38.487 -0.496 0.000 0.967 82 N HN 0.365 nan 8.380 nan 0.000 0.449 83 Y N 0.675 120.965 120.300 -0.017 0.000 2.389 83 Y HA 0.162 4.705 4.550 -0.011 0.000 0.292 83 Y C 0.909 176.827 175.900 0.030 0.000 1.117 83 Y CA 0.250 58.352 58.100 0.002 0.000 1.195 83 Y CB 0.391 38.846 38.460 -0.008 0.000 1.076 83 Y HN -0.019 nan 8.280 nan 0.000 0.548 84 R N -1.192 119.428 120.500 0.200 0.000 2.747 84 R HA 0.435 4.769 4.340 -0.010 0.000 0.272 84 R C -1.846 174.544 176.300 0.151 0.000 1.032 84 R CA -1.003 55.188 56.100 0.152 0.000 0.896 84 R CB 0.897 31.293 30.300 0.159 0.000 1.253 84 R HN -0.178 nan 8.270 nan 0.000 0.461 85 N N -0.443 118.281 118.700 0.039 0.000 2.519 85 N HA 0.365 5.099 4.740 -0.010 0.000 0.286 85 N C -0.801 174.567 175.510 -0.237 0.000 1.079 85 N CA -0.264 52.740 53.050 -0.077 0.000 0.878 85 N CB 2.226 40.589 38.487 -0.207 0.000 1.375 85 N HN 0.754 nan 8.380 nan 0.000 0.514 86 A N 2.275 125.048 122.820 -0.079 0.000 2.251 86 A HA 0.119 4.432 4.320 -0.010 0.000 0.209 86 A C 0.006 177.570 177.584 -0.033 0.000 1.187 86 A CA 0.153 52.140 52.037 -0.083 0.000 0.823 86 A CB -0.513 18.467 19.000 -0.035 0.000 0.846 86 A HN 0.797 nan 8.150 nan 0.000 0.486 87 H N 0.306 119.430 119.070 0.090 0.000 2.677 87 H HA -0.148 4.402 4.556 -0.011 0.000 0.321 87 H C 0.131 175.495 175.328 0.060 0.000 1.171 87 H CA 0.765 56.851 56.048 0.064 0.000 1.139 87 H CB -2.142 27.643 29.762 0.038 0.000 1.515 87 H HN 0.856 nan 8.280 nan 0.000 0.423 88 S N -2.038 113.776 115.700 0.191 0.000 2.611 88 S HA 0.911 5.375 4.470 -0.010 0.000 0.268 88 S C -0.815 173.925 174.600 0.233 0.000 1.156 88 S CA -0.516 57.784 58.200 0.167 0.000 0.817 88 S CB 2.772 66.041 63.200 0.115 0.000 1.122 88 S HN 1.002 nan 8.310 nan 0.000 0.466 89 A N 0.408 123.329 122.820 0.168 0.000 2.549 89 A HA 0.870 5.183 4.320 -0.010 0.000 0.297 89 A C -0.731 176.874 177.584 0.035 0.000 1.061 89 A CA -0.711 51.366 52.037 0.067 0.000 0.690 89 A CB 1.784 20.769 19.000 -0.025 0.000 1.287 89 A HN 0.873 nan 8.150 nan 0.000 0.402 90 T N 1.797 116.313 114.554 -0.064 0.000 2.841 90 T HA 0.714 5.057 4.350 -0.010 0.000 0.283 90 T C -0.282 174.161 174.700 -0.428 0.000 1.000 90 T CA -0.023 61.892 62.100 -0.309 0.000 0.977 90 T CB 1.417 69.948 68.868 -0.561 0.000 0.979 90 T HN 1.098 nan 8.240 nan 0.000 0.446 91 T N 0.508 114.807 114.554 -0.425 0.000 2.824 91 T HA 0.607 4.951 4.350 -0.010 0.000 0.282 91 T C -0.944 173.489 174.700 -0.446 0.000 0.993 91 T CA -0.841 61.065 62.100 -0.324 0.000 0.967 91 T CB 1.017 69.789 68.868 -0.161 0.000 0.960 91 T HN 0.520 nan 8.240 nan 0.000 0.441 92 W N 1.968 122.891 121.300 -0.628 0.000 2.478 92 W HA 0.581 5.234 4.660 -0.012 0.000 0.318 92 W C 0.088 176.282 176.519 -0.540 0.000 1.062 92 W CA -0.837 56.094 57.345 -0.689 0.000 1.210 92 W CB 2.130 30.676 29.460 -1.523 0.000 1.325 92 W HN 0.684 nan 8.180 nan 0.000 0.496 93 S N 1.895 117.552 115.700 -0.072 0.000 2.561 93 S HA 0.849 5.312 4.470 -0.010 0.000 0.303 93 S C -0.080 174.546 174.600 0.043 0.000 1.110 93 S CA -0.074 58.113 58.200 -0.022 0.000 1.034 93 S CB 1.212 64.400 63.200 -0.020 0.000 1.010 93 S HN 0.742 nan 8.310 nan 0.000 0.482 94 G N 2.795 111.643 108.800 0.080 0.000 2.510 94 G HA2 0.584 4.537 3.960 -0.010 0.000 0.277 94 G HA3 0.584 4.537 3.960 -0.010 0.000 0.277 94 G C -2.178 172.807 174.900 0.141 0.000 1.223 94 G CA -0.702 44.470 45.100 0.120 0.000 0.887 94 G HN 0.837 nan 8.290 nan 0.000 0.485 95 Q N -1.313 118.581 119.800 0.156 0.000 2.353 95 Q HA 0.564 4.898 4.340 -0.010 0.000 0.275 95 Q C -1.975 174.134 176.000 0.182 0.000 1.029 95 Q CA -1.026 54.876 55.803 0.165 0.000 0.848 95 Q CB 2.502 31.314 28.738 0.123 0.000 1.390 95 Q HN 0.746 nan 8.270 nan 0.000 0.401 96 Y N 1.762 122.102 120.300 0.067 0.000 2.313 96 Y HA 0.558 5.102 4.550 -0.010 0.000 0.332 96 Y C -1.310 174.641 175.900 0.085 0.000 1.071 96 Y CA -0.505 57.621 58.100 0.044 0.000 1.169 96 Y CB 1.322 39.795 38.460 0.021 0.000 1.192 96 Y HN 0.510 nan 8.280 nan 0.000 0.487 97 V N 7.350 126.958 119.914 -0.509 0.000 2.380 97 V HA 0.519 4.633 4.120 -0.010 0.000 0.286 97 V C 0.576 176.282 176.094 -0.648 0.000 1.015 97 V CA -0.471 61.566 62.300 -0.437 0.000 0.834 97 V CB 0.764 32.499 31.823 -0.146 0.000 1.009 97 V HN 1.075 nan 8.190 nan 0.000 0.428 98 G N 2.358 110.777 108.800 -0.634 0.000 2.563 98 G HA2 0.774 4.728 3.960 -0.010 0.000 0.283 98 G HA3 0.774 4.728 3.960 -0.010 0.000 0.283 98 G C 0.341 175.186 174.900 -0.091 0.000 1.309 98 G CA 0.300 45.200 45.100 -0.335 0.000 1.022 98 G HN 1.487 nan 8.290 nan 0.000 0.501 99 G N -1.817 106.987 108.800 0.008 0.000 2.265 99 G HA2 0.441 4.395 3.960 -0.010 0.000 0.246 99 G HA3 0.441 4.395 3.960 -0.010 0.000 0.246 99 G C 0.981 175.900 174.900 0.032 0.000 1.299 99 G CA 0.709 45.820 45.100 0.018 0.000 1.117 99 G HN 1.621 nan 8.290 nan 0.000 0.485 100 A N 0.092 122.928 122.820 0.027 0.000 1.836 100 A HA 0.195 4.509 4.320 -0.010 0.000 0.215 100 A C 1.144 178.751 177.584 0.039 0.000 1.214 100 A CA 2.391 54.446 52.037 0.029 0.000 0.636 100 A CB -0.782 18.233 19.000 0.025 0.000 0.847 100 A HN 0.854 nan 8.150 nan 0.000 0.451 101 E N 0.392 120.619 120.200 0.046 0.000 1.963 101 E HA 0.520 4.864 4.350 -0.010 0.000 0.274 101 E C -0.178 176.480 176.600 0.096 0.000 1.061 101 E CA 0.011 56.453 56.400 0.070 0.000 0.847 101 E CB 0.858 30.602 29.700 0.073 0.000 1.083 101 E HN 0.605 nan 8.360 nan 0.000 0.402 102 A N 4.484 127.380 122.820 0.127 0.000 2.483 102 A HA 0.374 4.688 4.320 -0.010 0.000 0.238 102 A C 0.309 178.112 177.584 0.365 0.000 1.070 102 A CA 0.102 52.257 52.037 0.196 0.000 0.770 102 A CB 0.346 19.550 19.000 0.340 0.000 1.008 102 A HN 0.706 nan 8.150 nan 0.000 0.497 103 R N 0.966 121.638 120.500 0.287 0.000 2.692 103 R HA 0.646 4.980 4.340 -0.010 0.000 0.269 103 R C -2.213 174.193 176.300 0.176 0.000 1.030 103 R CA -0.746 55.568 56.100 0.357 0.000 0.882 103 R CB 1.050 31.490 30.300 0.233 0.000 1.250 103 R HN 0.567 nan 8.270 nan 0.000 0.465 104 I N 3.057 123.731 120.570 0.173 0.000 2.410 104 I HA 0.333 4.496 4.170 -0.010 0.000 0.286 104 I C -0.835 175.452 176.117 0.283 0.000 1.009 104 I CA -1.056 60.323 61.300 0.132 0.000 1.111 104 I CB 1.983 39.934 38.000 -0.082 0.000 1.262 104 I HN 0.484 nan 8.210 nan 0.000 0.443 105 N N 5.127 123.960 118.700 0.221 0.000 2.419 105 N HA 0.473 5.206 4.740 -0.010 0.000 0.277 105 N C -0.432 175.223 175.510 0.242 0.000 1.006 105 N CA -0.278 52.908 53.050 0.226 0.000 0.923 105 N CB 2.113 40.686 38.487 0.143 0.000 1.140 105 N HN 0.641 nan 8.380 nan 0.000 0.488 106 T N -1.134 113.607 114.554 0.312 0.000 2.906 106 T HA 0.449 4.792 4.350 -0.010 0.000 0.295 106 T C -0.631 174.222 174.700 0.256 0.000 1.075 106 T CA -0.919 61.360 62.100 0.299 0.000 1.005 106 T CB 2.288 71.434 68.868 0.464 0.000 1.136 106 T HN 0.194 nan 8.240 nan 0.000 0.498 107 Q N 1.103 120.989 119.800 0.143 0.000 2.345 107 Q HA 0.474 4.808 4.340 -0.010 0.000 0.268 107 Q C -1.054 174.940 176.000 -0.009 0.000 1.054 107 Q CA -0.785 55.021 55.803 0.005 0.000 0.835 107 Q CB 2.623 31.326 28.738 -0.058 0.000 1.339 107 Q HN 0.892 nan 8.270 nan 0.000 0.447 108 W N 1.721 122.910 121.300 -0.184 0.000 3.033 108 W HA 0.685 5.343 4.660 -0.003 0.000 0.336 108 W C -2.066 174.251 176.519 -0.337 0.000 1.173 108 W CA -0.974 56.114 57.345 -0.428 0.000 1.185 108 W CB 0.806 29.753 29.460 -0.856 0.000 1.425 108 W HN 0.406 nan 8.180 nan 0.000 0.536 109 L N 4.183 125.425 121.223 0.032 0.000 2.349 109 L HA 0.395 4.729 4.340 -0.010 0.000 0.278 109 L C -0.878 176.023 176.870 0.052 0.000 0.996 109 L CA -1.007 53.847 54.840 0.023 0.000 0.825 109 L CB 1.866 43.889 42.059 -0.060 0.000 1.243 109 L HN 0.319 nan 8.230 nan 0.000 0.412 110 L N 3.477 124.786 121.223 0.143 0.000 2.294 110 L HA 0.571 4.904 4.340 -0.010 0.000 0.283 110 L C -0.463 176.415 176.870 0.014 0.000 1.015 110 L CA 0.263 55.123 54.840 0.034 0.000 0.831 110 L CB 1.576 43.640 42.059 0.008 0.000 1.217 110 L HN 0.434 nan 8.230 nan 0.000 0.420 111 T N 3.281 117.834 114.554 -0.002 0.000 2.771 111 T HA 0.537 4.880 4.350 -0.010 0.000 0.281 111 T C -0.063 174.643 174.700 0.011 0.000 0.982 111 T CA -0.378 61.719 62.100 -0.005 0.000 0.978 111 T CB 1.055 69.916 68.868 -0.011 0.000 0.930 111 T HN 0.652 nan 8.240 nan 0.000 0.447 112 S N 1.746 117.445 115.700 -0.001 0.000 2.525 112 S HA 0.612 5.076 4.470 -0.010 0.000 0.290 112 S C 0.807 175.412 174.600 0.009 0.000 1.152 112 S CA -0.875 57.333 58.200 0.013 0.000 1.072 112 S CB 1.280 64.474 63.200 -0.009 0.000 1.027 112 S HN 0.904 nan 8.310 nan 0.000 0.500 113 G N 2.217 111.036 108.800 0.033 0.000 2.343 113 G HA2 0.436 4.389 3.960 -0.010 0.000 0.254 113 G HA3 0.436 4.389 3.960 -0.010 0.000 0.254 113 G C 0.131 175.022 174.900 -0.015 0.000 1.277 113 G CA -0.204 44.897 45.100 0.002 0.000 0.909 113 G HN 0.687 nan 8.290 nan 0.000 0.502 114 T N -0.724 113.814 114.554 -0.027 0.000 2.901 114 T HA 0.738 5.081 4.350 -0.010 0.000 0.293 114 T C 0.554 175.242 174.700 -0.020 0.000 1.084 114 T CA -0.169 61.913 62.100 -0.031 0.000 1.008 114 T CB 1.601 70.439 68.868 -0.049 0.000 1.170 114 T HN 0.755 nan 8.240 nan 0.000 0.509 115 T N -0.566 113.982 114.554 -0.011 0.000 2.754 115 T HA 0.337 4.681 4.350 -0.010 0.000 0.286 115 T C 1.118 175.830 174.700 0.019 0.000 0.997 115 T CA -0.577 61.525 62.100 0.003 0.000 0.982 115 T CB 0.445 69.319 68.868 0.010 0.000 1.027 115 T HN 0.666 nan 8.240 nan 0.000 0.529 116 E N 0.534 120.750 120.200 0.026 0.000 2.110 116 E HA -0.135 4.208 4.350 -0.010 0.000 0.193 116 E C 2.442 179.089 176.600 0.079 0.000 0.988 116 E CA 1.335 57.760 56.400 0.042 0.000 0.804 116 E CB -0.614 29.105 29.700 0.031 0.000 0.745 116 E HN 0.828 nan 8.360 nan 0.000 0.458 117 A N 1.300 124.169 122.820 0.080 0.000 2.076 117 A HA -0.152 4.162 4.320 -0.010 0.000 0.220 117 A C 1.466 179.201 177.584 0.252 0.000 1.160 117 A CA 1.238 53.351 52.037 0.127 0.000 0.653 117 A CB -0.103 18.951 19.000 0.090 0.000 0.801 117 A HN 0.100 nan 8.150 nan 0.000 0.455 118 N N -1.231 117.565 118.700 0.160 0.000 2.200 118 N HA 0.304 5.038 4.740 -0.010 0.000 0.224 118 N C 1.193 176.628 175.510 -0.125 0.000 1.179 118 N CA 0.659 53.741 53.050 0.053 0.000 0.877 118 N CB 0.262 38.716 38.487 -0.054 0.000 1.072 118 N HN 0.347 nan 8.380 nan 0.000 0.519 119 A N 0.629 123.481 122.820 0.053 0.000 2.024 119 A HA -0.154 4.160 4.320 -0.010 0.000 0.220 119 A C 1.668 179.239 177.584 -0.022 0.000 1.164 119 A CA 0.989 53.030 52.037 0.007 0.000 0.643 119 A CB -0.982 18.050 19.000 0.052 0.000 0.806 119 A HN 0.404 nan 8.150 nan 0.000 0.451 120 F N 0.664 120.609 119.950 -0.008 0.000 2.451 120 F HA 0.038 4.558 4.527 -0.012 0.000 0.299 120 F C 1.166 176.959 175.800 -0.011 0.000 1.101 120 F CA 1.107 59.101 58.000 -0.010 0.000 1.436 120 F CB -0.296 38.698 39.000 -0.010 0.000 1.074 120 F HN 0.280 nan 8.300 nan 0.000 0.553 121 K N 0.257 120.127 120.400 -0.884 0.000 2.726 121 K HA 0.323 4.637 4.320 -0.010 0.000 0.209 121 K C 0.815 177.220 176.600 -0.324 0.000 1.082 121 K CA 0.521 56.440 56.287 -0.613 0.000 1.081 121 K CB 0.035 32.029 32.500 -0.844 0.000 0.830 121 K HN 0.204 nan 8.250 nan 0.000 0.470 122 S N -0.349 115.219 115.700 -0.219 0.000 2.528 122 S HA 0.013 4.477 4.470 -0.010 0.000 0.219 122 S C 0.500 175.052 174.600 -0.080 0.000 0.985 122 S CA -0.092 58.032 58.200 -0.127 0.000 0.914 122 S CB -0.057 63.092 63.200 -0.085 0.000 0.776 122 S HN 0.171 nan 8.310 nan 0.000 0.526 123 T N 2.558 117.067 114.554 -0.074 0.000 2.847 123 T HA 0.560 4.904 4.350 -0.010 0.000 0.291 123 T C -0.616 174.060 174.700 -0.040 0.000 0.998 123 T CA -0.555 61.519 62.100 -0.043 0.000 0.967 123 T CB 1.442 70.287 68.868 -0.039 0.000 0.954 123 T HN 0.167 nan 8.240 nan 0.000 0.441 124 L N 2.951 124.174 121.223 0.000 0.000 2.357 124 L HA 0.765 5.099 4.340 -0.010 0.000 0.273 124 L C -0.091 176.743 176.870 -0.061 0.000 1.080 124 L CA -0.836 54.012 54.840 0.014 0.000 0.803 124 L CB 1.449 43.592 42.059 0.139 0.000 1.174 124 L HN 0.338 nan 8.230 nan 0.000 0.443 125 V N 1.870 121.624 119.914 -0.268 0.000 2.735 125 V HA 0.976 5.090 4.120 -0.010 0.000 0.310 125 V C -0.211 175.298 176.094 -0.975 0.000 1.061 125 V CA 0.110 62.083 62.300 -0.545 0.000 0.913 125 V CB 1.796 33.426 31.823 -0.321 0.000 1.005 125 V HN 0.844 nan 8.190 nan 0.000 0.428 126 G N 3.862 111.655 108.800 -1.678 0.000 2.663 126 G HA2 0.695 4.649 3.960 -0.010 0.000 0.299 126 G HA3 0.695 4.649 3.960 -0.010 0.000 0.299 126 G C -1.693 172.441 174.900 -1.276 0.000 1.372 126 G CA -0.279 43.822 45.100 -1.666 0.000 0.781 126 G HN 1.524 nan 8.290 nan 0.000 0.491 127 H N -1.496 117.233 119.070 -0.569 0.000 2.806 127 H HA 0.805 5.358 4.556 -0.005 0.000 0.367 127 H C -1.883 173.589 175.328 0.240 0.000 1.136 127 H CA -0.954 55.015 56.048 -0.133 0.000 1.178 127 H CB 2.638 32.348 29.762 -0.086 0.000 1.718 127 H HN 0.292 nan 8.280 nan 0.000 0.540 128 D N 1.748 122.418 120.400 0.450 0.000 2.738 128 D HA 0.364 4.998 4.640 -0.010 0.000 0.237 128 D C -0.679 175.743 176.300 0.204 0.000 1.123 128 D CA -0.514 53.669 54.000 0.305 0.000 0.856 128 D CB 2.447 43.468 40.800 0.368 0.000 1.552 128 D HN 0.688 nan 8.370 nan 0.000 0.480 129 T N 1.484 116.059 114.554 0.035 0.000 2.779 129 T HA 0.529 4.873 4.350 -0.010 0.000 0.280 129 T C -0.304 174.352 174.700 -0.073 0.000 0.987 129 T CA -0.501 61.652 62.100 0.089 0.000 0.966 129 T CB 0.384 69.335 68.868 0.138 0.000 0.933 129 T HN 0.062 nan 8.240 nan 0.000 0.442 130 F N 1.288 121.401 119.950 0.271 0.000 2.458 130 F HA 0.717 5.237 4.527 -0.011 0.000 0.330 130 F C 0.898 177.006 175.800 0.512 0.000 1.082 130 F CA -0.663 57.555 58.000 0.363 0.000 0.995 130 F CB 2.237 41.416 39.000 0.299 0.000 1.170 130 F HN 0.427 nan 8.300 nan 0.000 0.478 131 T N 1.008 116.036 114.554 0.790 0.000 2.868 131 T HA 0.257 4.601 4.350 -0.010 0.000 0.306 131 T C 0.472 175.462 174.700 0.484 0.000 1.224 131 T CA -0.742 61.749 62.100 0.650 0.000 1.012 131 T CB 1.541 70.628 68.868 0.366 0.000 1.221 131 T HN 0.625 nan 8.240 nan 0.000 0.499 132 K N 1.065 121.527 120.400 0.103 0.000 2.432 132 K HA 0.142 4.455 4.320 -0.010 0.000 0.196 132 K C 0.356 177.022 176.600 0.110 0.000 1.038 132 K CA 0.556 56.763 56.287 -0.135 0.000 0.986 132 K CB 0.169 32.428 32.500 -0.402 0.000 0.782 132 K HN 0.335 nan 8.250 nan 0.000 0.485 133 V N 1.633 121.625 119.914 0.130 0.000 2.483 133 V HA 0.207 4.321 4.120 -0.010 0.000 0.295 133 V C 0.030 176.097 176.094 -0.044 0.000 1.035 133 V CA -1.171 61.149 62.300 0.034 0.000 0.896 133 V CB 1.690 33.512 31.823 -0.002 0.000 0.986 133 V HN 0.005 nan 8.190 nan 0.000 0.447 134 K N 5.298 125.457 120.400 -0.402 0.000 2.412 134 K HA 0.307 4.621 4.320 -0.010 0.000 0.281 134 K C -1.783 174.688 176.600 -0.214 0.000 1.027 134 K CA -0.953 54.977 56.287 -0.595 0.000 0.989 134 K CB 0.598 32.569 32.500 -0.883 0.000 0.935 134 K HN 0.645 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 135 P CB 0.000 31.708 31.700 0.013 0.000 0.726