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 1swj_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 3.956 3.960 -0.006 0.000 0.244 16 G C 0.000 174.746 174.900 -0.256 0.000 0.946 16 G CA 0.000 45.037 45.100 -0.104 0.000 0.502 17 I N 2.163 122.455 120.570 -0.463 0.000 2.852 17 I HA 0.129 4.295 4.170 -0.006 0.000 0.264 17 I C 0.903 176.968 176.117 -0.086 0.000 1.179 17 I CA 0.746 61.797 61.300 -0.415 0.000 1.480 17 I CB 0.034 37.610 38.000 -0.707 0.000 1.111 17 I HN 0.091 nan 8.210 nan 0.000 0.441 18 T N 1.957 116.416 114.554 -0.158 0.000 2.902 18 T HA 0.414 4.760 4.350 -0.006 0.000 0.301 18 T C 0.334 174.982 174.700 -0.086 0.000 1.012 18 T CA 0.755 62.772 62.100 -0.137 0.000 1.151 18 T CB 0.561 69.343 68.868 -0.143 0.000 0.946 18 T HN 0.636 nan 8.240 nan 0.000 0.542 19 G N 2.478 111.201 108.800 -0.128 0.000 2.350 19 G HA2 0.326 4.282 3.960 -0.006 0.000 0.276 19 G HA3 0.326 4.282 3.960 -0.006 0.000 0.276 19 G C -1.094 173.626 174.900 -0.300 0.000 1.313 19 G CA -0.909 44.052 45.100 -0.232 0.000 0.903 19 G HN 0.648 nan 8.290 nan 0.000 0.490 20 T N 0.801 115.093 114.554 -0.438 0.000 2.779 20 T HA 0.625 4.972 4.350 -0.006 0.000 0.280 20 T C -1.139 173.183 174.700 -0.630 0.000 0.987 20 T CA 0.079 61.918 62.100 -0.436 0.000 0.966 20 T CB 0.918 69.574 68.868 -0.353 0.000 0.933 20 T HN 0.462 nan 8.240 nan 0.000 0.442 21 W N 1.724 122.788 121.300 -0.394 0.000 2.799 21 W HA 0.687 5.343 4.660 -0.006 0.000 0.349 21 W C -1.143 175.210 176.519 -0.277 0.000 1.100 21 W CA -1.012 56.250 57.345 -0.138 0.000 1.174 21 W CB 1.076 30.637 29.460 0.169 0.000 1.427 21 W HN 0.546 nan 8.180 nan 0.000 0.547 22 Y N 1.825 122.470 120.300 0.575 0.000 2.442 22 Y HA 0.283 4.830 4.550 -0.006 0.000 0.344 22 Y C 0.448 176.504 175.900 0.260 0.000 0.976 22 Y CA -1.383 56.945 58.100 0.380 0.000 1.040 22 Y CB 1.228 39.794 38.460 0.177 0.000 1.228 22 Y HN 0.413 nan 8.280 nan 0.000 0.451 23 N N 1.111 119.874 118.700 0.105 0.000 2.448 23 N HA 0.042 4.778 4.740 -0.006 0.000 0.274 23 N C 0.822 176.310 175.510 -0.036 0.000 1.239 23 N CA -0.602 52.245 53.050 -0.338 0.000 0.982 23 N CB 0.493 38.507 38.487 -0.788 0.000 1.199 23 N HN 0.678 nan 8.380 nan 0.000 0.576 24 Q N -0.411 119.358 119.800 -0.052 0.000 2.436 24 Q HA 0.003 4.339 4.340 -0.006 0.000 0.209 24 Q C 0.982 176.992 176.000 0.017 0.000 0.965 24 Q CA 1.212 57.022 55.803 0.012 0.000 0.910 24 Q CB -0.456 28.295 28.738 0.022 0.000 0.980 24 Q HN 0.734 nan 8.270 nan 0.000 0.491 25 L N -0.491 120.740 121.223 0.015 0.000 2.585 25 L HA 0.289 4.625 4.340 -0.006 0.000 0.226 25 L C 1.013 177.904 176.870 0.035 0.000 1.113 25 L CA 0.478 55.332 54.840 0.024 0.000 0.876 25 L CB 0.120 42.194 42.059 0.024 0.000 1.072 25 L HN 0.463 nan 8.230 nan 0.000 0.468 26 G N -0.577 108.260 108.800 0.062 0.000 2.179 26 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.220 26 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.220 26 G C 0.285 175.268 174.900 0.139 0.000 0.990 26 G CA 0.113 45.266 45.100 0.088 0.000 0.646 26 G HN 0.266 nan 8.290 nan 0.000 0.517 27 S N 0.913 116.679 115.700 0.111 0.000 2.572 27 S HA 0.535 5.001 4.470 -0.006 0.000 0.279 27 S C 0.463 175.114 174.600 0.085 0.000 1.341 27 S CA 0.651 58.871 58.200 0.033 0.000 1.043 27 S CB 1.258 64.464 63.200 0.009 0.000 0.887 27 S HN 0.462 nan 8.310 nan 0.000 0.516 28 T N 3.398 117.900 114.554 -0.087 0.000 2.779 28 T HA 0.462 4.809 4.350 -0.006 0.000 0.280 28 T C -0.969 173.686 174.700 -0.075 0.000 0.987 28 T CA -0.307 61.757 62.100 -0.060 0.000 0.966 28 T CB 0.377 69.217 68.868 -0.046 0.000 0.933 28 T HN 0.428 nan 8.240 nan 0.000 0.442 29 F N 4.591 124.450 119.950 -0.152 0.000 2.403 29 F HA 0.624 5.148 4.527 -0.005 0.000 0.355 29 F C -1.144 174.548 175.800 -0.181 0.000 1.119 29 F CA -1.840 56.062 58.000 -0.164 0.000 1.007 29 F CB 0.493 39.305 39.000 -0.314 0.000 1.194 29 F HN 0.443 nan 8.300 nan 0.000 0.443 30 I N 7.985 128.239 120.570 -0.526 0.000 2.390 30 I HA 0.419 4.586 4.170 -0.006 0.000 0.283 30 I C -1.100 174.631 176.117 -0.643 0.000 1.016 30 I CA -0.873 60.134 61.300 -0.488 0.000 1.151 30 I CB 1.329 39.170 38.000 -0.266 0.000 1.293 30 I HN 0.287 nan 8.210 nan 0.000 0.458 31 V N 2.452 121.941 119.914 -0.707 0.000 2.823 31 V HA 0.611 4.727 4.120 -0.006 0.000 0.312 31 V C -0.113 175.753 176.094 -0.381 0.000 1.072 31 V CA -0.580 61.313 62.300 -0.679 0.000 0.937 31 V CB 1.922 33.179 31.823 -0.944 0.000 1.013 31 V HN 0.602 nan 8.190 nan 0.000 0.430 32 T N 2.773 117.153 114.554 -0.291 0.000 2.815 32 T HA 0.687 5.033 4.350 -0.006 0.000 0.289 32 T C -0.021 174.575 174.700 -0.173 0.000 1.000 32 T CA -0.128 61.854 62.100 -0.196 0.000 0.958 32 T CB 1.394 70.185 68.868 -0.129 0.000 0.944 32 T HN 1.148 nan 8.240 nan 0.000 0.442 33 A N 3.101 125.805 122.820 -0.194 0.000 2.260 33 A HA 0.728 5.045 4.320 -0.006 0.000 0.312 33 A C 0.806 178.424 177.584 0.057 0.000 1.321 33 A CA -0.588 51.346 52.037 -0.172 0.000 0.928 33 A CB 0.091 18.735 19.000 -0.594 0.000 1.158 33 A HN 0.903 nan 8.150 nan 0.000 0.542 34 G N 0.348 109.251 108.800 0.172 0.000 2.528 34 G HA2 0.487 4.444 3.960 -0.006 0.000 0.289 34 G HA3 0.487 4.444 3.960 -0.006 0.000 0.289 34 G C 0.940 175.935 174.900 0.159 0.000 1.192 34 G CA 0.065 45.241 45.100 0.127 0.000 0.921 34 G HN 1.205 nan 8.290 nan 0.000 0.512 35 A N -0.485 122.377 122.820 0.069 0.000 2.167 35 A HA 0.051 4.367 4.320 -0.006 0.000 0.214 35 A C 1.760 179.322 177.584 -0.036 0.000 1.151 35 A CA 1.716 53.768 52.037 0.026 0.000 0.735 35 A CB -0.197 18.814 19.000 0.018 0.000 0.802 35 A HN 0.644 nan 8.150 nan 0.000 0.467 36 D N -1.144 119.237 120.400 -0.032 0.000 2.363 36 D HA 0.179 4.815 4.640 -0.006 0.000 0.220 36 D C 1.240 177.463 176.300 -0.128 0.000 0.994 36 D CA 1.232 55.197 54.000 -0.059 0.000 0.890 36 D CB -0.246 40.536 40.800 -0.029 0.000 0.906 36 D HN 0.557 nan 8.370 nan 0.000 0.530 37 G N -0.889 107.784 108.800 -0.211 0.000 2.141 37 G HA2 -0.122 3.834 3.960 -0.006 0.000 0.231 37 G HA3 -0.122 3.834 3.960 -0.006 0.000 0.231 37 G C 0.412 175.246 174.900 -0.111 0.000 0.984 37 G CA 0.198 45.013 45.100 -0.476 0.000 0.660 37 G HN 0.733 nan 8.290 nan 0.000 0.525 38 A N -0.163 122.683 122.820 0.042 0.000 2.388 38 A HA 0.745 5.061 4.320 -0.006 0.000 0.257 38 A C -0.107 177.589 177.584 0.186 0.000 1.095 38 A CA 0.009 52.108 52.037 0.103 0.000 0.791 38 A CB 0.782 19.816 19.000 0.055 0.000 1.029 38 A HN 0.877 nan 8.150 nan 0.000 0.489 39 L N 2.498 123.809 121.223 0.146 0.000 2.305 39 L HA 0.605 4.941 4.340 -0.006 0.000 0.284 39 L C 0.580 177.454 176.870 0.008 0.000 1.013 39 L CA 0.407 55.285 54.840 0.062 0.000 0.819 39 L CB 1.544 43.653 42.059 0.082 0.000 1.227 39 L HN 0.907 nan 8.230 nan 0.000 0.417 40 T N 0.222 114.742 114.554 -0.056 0.000 2.906 40 T HA 1.007 5.354 4.350 -0.006 0.000 0.295 40 T C -0.153 174.467 174.700 -0.134 0.000 1.061 40 T CA -0.279 61.784 62.100 -0.062 0.000 1.000 40 T CB 2.319 71.165 68.868 -0.037 0.000 1.103 40 T HN 0.929 nan 8.240 nan 0.000 0.486 41 G N 0.728 109.464 108.800 -0.107 0.000 2.344 41 G HA2 0.529 4.485 3.960 -0.006 0.000 0.282 41 G HA3 0.529 4.485 3.960 -0.006 0.000 0.282 41 G C -0.830 174.028 174.900 -0.071 0.000 1.281 41 G CA -0.150 44.858 45.100 -0.154 0.000 0.877 41 G HN 1.548 nan 8.290 nan 0.000 0.494 42 T N -2.739 111.773 114.554 -0.069 0.000 2.906 42 T HA 0.717 5.064 4.350 -0.006 0.000 0.295 42 T C -1.595 173.194 174.700 0.149 0.000 1.075 42 T CA -0.693 61.436 62.100 0.047 0.000 1.005 42 T CB 2.519 71.399 68.868 0.020 0.000 1.136 42 T HN 1.368 nan 8.240 nan 0.000 0.498 43 Y N 0.438 120.808 120.300 0.117 0.000 2.406 43 Y HA 0.612 5.158 4.550 -0.006 0.000 0.340 43 Y C -0.638 175.430 175.900 0.280 0.000 0.975 43 Y CA -0.884 57.332 58.100 0.193 0.000 1.056 43 Y CB 1.944 40.526 38.460 0.203 0.000 1.210 43 Y HN 1.017 nan 8.280 nan 0.000 0.448 44 E N 4.039 124.113 120.200 -0.210 0.000 2.224 44 E HA 0.455 4.802 4.350 -0.006 0.000 0.265 44 E C -1.608 174.839 176.600 -0.256 0.000 0.878 44 E CA -0.661 55.702 56.400 -0.062 0.000 0.759 44 E CB 1.577 31.256 29.700 -0.037 0.000 1.164 44 E HN 0.524 nan 8.360 nan 0.000 0.414 45 S N 2.804 118.516 115.700 0.019 0.000 2.508 45 S HA 0.524 4.990 4.470 -0.006 0.000 0.284 45 S C 0.519 175.132 174.600 0.021 0.000 1.192 45 S CA 0.069 58.290 58.200 0.035 0.000 1.070 45 S CB 1.308 64.614 63.200 0.177 0.000 1.004 45 S HN 0.649 nan 8.310 nan 0.000 0.493 46 A N 3.865 126.692 122.820 0.011 0.000 2.238 46 A HA 0.411 4.727 4.320 -0.006 0.000 0.208 46 A C 0.657 178.240 177.584 -0.002 0.000 1.177 46 A CA 0.597 52.639 52.037 0.009 0.000 0.804 46 A CB -0.451 18.560 19.000 0.018 0.000 0.823 46 A HN 1.230 nan 8.150 nan 0.000 0.482 47 V N -5.690 114.216 119.914 -0.013 0.000 3.130 47 V HA 0.893 5.010 4.120 -0.006 0.000 0.310 47 V C 0.319 176.359 176.094 -0.091 0.000 1.158 47 V CA -0.386 61.889 62.300 -0.041 0.000 1.029 47 V CB 0.799 32.596 31.823 -0.042 0.000 1.057 47 V HN 1.844 nan 8.190 nan 0.000 0.436 48 G N 2.204 110.948 108.800 -0.094 0.000 2.693 48 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.226 48 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.226 48 G C -0.186 174.644 174.900 -0.116 0.000 1.354 48 G CA 0.353 45.374 45.100 -0.132 0.000 0.873 48 G HN 1.963 nan 8.290 nan 0.000 0.562 49 N N 1.294 119.910 118.700 -0.141 0.000 3.178 49 N HA 0.565 5.302 4.740 -0.006 0.000 0.300 49 N C 0.135 175.593 175.510 -0.086 0.000 1.242 49 N CA 1.102 54.098 53.050 -0.090 0.000 1.192 49 N CB -0.558 37.883 38.487 -0.076 0.000 1.463 49 N HN 1.366 nan 8.380 nan 0.000 0.539 50 A N 0.913 123.712 122.820 -0.034 0.000 2.539 50 A HA 0.716 5.032 4.320 -0.006 0.000 0.296 50 A C -1.068 176.635 177.584 0.200 0.000 1.073 50 A CA -0.762 51.355 52.037 0.133 0.000 0.700 50 A CB 1.441 20.436 19.000 -0.009 0.000 1.296 50 A HN 0.466 nan 8.150 nan 0.000 0.405 51 E N 1.070 121.452 120.200 0.302 0.000 2.354 51 E HA 0.549 4.895 4.350 -0.006 0.000 0.283 51 E C -0.188 176.318 176.600 -0.157 0.000 0.938 51 E CA 0.228 56.657 56.400 0.049 0.000 0.777 51 E CB 1.703 31.392 29.700 -0.019 0.000 1.222 51 E HN 1.747 nan 8.360 nan 0.000 0.423 52 S N 1.701 117.252 115.700 -0.250 0.000 3.443 52 S HA -0.224 4.243 4.470 -0.006 0.000 0.635 52 S C -0.618 173.862 174.600 -0.201 0.000 2.555 52 S CA 0.897 58.889 58.200 -0.347 0.000 2.778 52 S CB -0.257 62.502 63.200 -0.736 0.000 0.331 52 S HN 0.664 nan 8.310 nan 0.000 1.765 53 R N -0.013 120.359 120.500 -0.213 0.000 2.536 53 R HA 0.641 4.977 4.340 -0.006 0.000 0.279 53 R C -1.061 175.115 176.300 -0.206 0.000 1.001 53 R CA -0.352 55.700 56.100 -0.080 0.000 1.027 53 R CB 0.514 30.796 30.300 -0.031 0.000 1.096 53 R HN 0.484 nan 8.270 nan 0.000 0.502 54 Y N -0.358 120.030 120.300 0.147 0.000 2.524 54 Y HA 0.299 4.846 4.550 -0.005 0.000 0.344 54 Y C 0.108 176.060 175.900 0.086 0.000 1.012 54 Y CA -1.134 57.041 58.100 0.126 0.000 1.068 54 Y CB 1.660 40.196 38.460 0.128 0.000 1.249 54 Y HN 0.187 nan 8.280 nan 0.000 0.468 55 V N 4.391 124.423 119.914 0.198 0.000 2.614 55 V HA 0.249 4.365 4.120 -0.006 0.000 0.291 55 V C -0.192 175.970 176.094 0.115 0.000 1.049 55 V CA -0.322 62.048 62.300 0.117 0.000 1.038 55 V CB 0.474 32.346 31.823 0.082 0.000 0.980 55 V HN 0.581 nan 8.190 nan 0.000 0.481 56 L N 2.865 124.144 121.223 0.094 0.000 2.323 56 L HA 1.011 5.347 4.340 -0.006 0.000 0.265 56 L C -0.377 176.546 176.870 0.087 0.000 1.012 56 L CA -0.238 54.669 54.840 0.112 0.000 0.820 56 L CB 2.353 44.491 42.059 0.133 0.000 1.334 56 L HN 0.526 nan 8.230 nan 0.000 0.427 57 T N 0.275 114.907 114.554 0.129 0.000 2.933 57 T HA 0.884 5.230 4.350 -0.006 0.000 0.305 57 T C -0.496 174.311 174.700 0.177 0.000 1.092 57 T CA 0.156 62.323 62.100 0.112 0.000 1.008 57 T CB 1.374 70.291 68.868 0.082 0.000 1.102 57 T HN 1.310 nan 8.240 nan 0.000 0.469 58 G N 2.871 111.770 108.800 0.164 0.000 2.619 58 G HA2 0.733 4.690 3.960 -0.006 0.000 0.305 58 G HA3 0.733 4.690 3.960 -0.006 0.000 0.305 58 G C -1.976 173.033 174.900 0.181 0.000 1.330 58 G CA -0.834 44.399 45.100 0.222 0.000 0.789 58 G HN 0.724 nan 8.290 nan 0.000 0.487 59 R N -1.115 119.509 120.500 0.208 0.000 2.740 59 R HA 0.594 4.930 4.340 -0.006 0.000 0.273 59 R C -1.663 174.794 176.300 0.262 0.000 0.998 59 R CA -0.709 55.498 56.100 0.178 0.000 0.900 59 R CB 1.836 32.191 30.300 0.091 0.000 1.223 59 R HN 0.917 nan 8.270 nan 0.000 0.466 60 Y N -2.149 118.183 120.300 0.053 0.000 2.625 60 Y HA 0.425 4.971 4.550 -0.006 0.000 0.338 60 Y C -0.974 174.949 175.900 0.037 0.000 1.123 60 Y CA -1.528 56.603 58.100 0.051 0.000 1.046 60 Y CB 1.172 39.652 38.460 0.033 0.000 1.299 60 Y HN 0.461 nan 8.280 nan 0.000 0.464 61 D N 1.434 121.871 120.400 0.061 0.000 2.344 61 D HA 0.155 4.791 4.640 -0.006 0.000 0.253 61 D C 0.449 176.692 176.300 -0.095 0.000 1.255 61 D CA 0.350 54.325 54.000 -0.041 0.000 0.894 61 D CB 0.848 41.684 40.800 0.060 0.000 1.067 61 D HN 0.675 nan 8.370 nan 0.000 0.492 62 S N 2.212 117.720 115.700 -0.320 0.000 2.634 62 S HA 0.355 4.821 4.470 -0.006 0.000 0.221 62 S C 0.649 175.228 174.600 -0.036 0.000 0.952 62 S CA -0.289 57.765 58.200 -0.243 0.000 0.930 62 S CB 0.311 63.273 63.200 -0.397 0.000 0.780 62 S HN 0.472 nan 8.310 nan 0.000 0.498 63 A N 2.529 125.341 122.820 -0.014 0.000 3.300 63 A HA 0.583 4.899 4.320 -0.006 0.000 0.300 63 A C -2.745 174.861 177.584 0.036 0.000 1.099 63 A CA -1.144 50.902 52.037 0.016 0.000 0.846 63 A CB 0.499 19.497 19.000 -0.003 0.000 1.255 63 A HN 0.364 nan 8.150 nan 0.000 0.519 64 P HA 0.463 nan 4.420 nan 0.000 0.274 64 P C 0.376 177.712 177.300 0.061 0.000 1.256 64 P CA -0.069 63.077 63.100 0.077 0.000 0.795 64 P CB 0.896 32.667 31.700 0.117 0.000 1.038 65 A N 0.952 123.805 122.820 0.056 0.000 2.507 65 A HA 0.191 4.507 4.320 -0.006 0.000 0.235 65 A C 1.094 178.707 177.584 0.049 0.000 1.070 65 A CA 0.341 52.405 52.037 0.045 0.000 0.768 65 A CB -0.788 18.236 19.000 0.040 0.000 1.011 65 A HN 0.558 nan 8.150 nan 0.000 0.502 66 T N 0.692 115.270 114.554 0.040 0.000 3.163 66 T HA 0.048 4.395 4.350 -0.006 0.000 0.252 66 T C 0.673 175.395 174.700 0.037 0.000 1.056 66 T CA 0.731 62.856 62.100 0.041 0.000 0.947 66 T CB -0.253 68.636 68.868 0.035 0.000 1.016 66 T HN 0.837 nan 8.240 nan 0.000 0.554 67 D N 0.536 120.957 120.400 0.035 0.000 2.339 67 D HA 0.198 4.835 4.640 -0.006 0.000 0.217 67 D C 1.581 177.898 176.300 0.028 0.000 1.050 67 D CA 0.461 54.478 54.000 0.029 0.000 0.856 67 D CB -0.301 40.514 40.800 0.025 0.000 0.922 67 D HN 0.369 nan 8.370 nan 0.000 0.518 68 G N -0.293 108.527 108.800 0.033 0.000 2.213 68 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.226 68 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.226 68 G C 0.350 175.267 174.900 0.028 0.000 0.992 68 G CA 0.096 45.213 45.100 0.028 0.000 0.632 68 G HN 0.389 nan 8.290 nan 0.000 0.511 69 S N 1.129 116.850 115.700 0.035 0.000 2.560 69 S HA 0.498 4.964 4.470 -0.006 0.000 0.284 69 S C 1.264 175.894 174.600 0.050 0.000 1.327 69 S CA 0.239 58.462 58.200 0.039 0.000 1.055 69 S CB 1.156 64.381 63.200 0.043 0.000 0.868 69 S HN 1.263 nan 8.310 nan 0.000 0.506 70 G N 1.387 110.215 108.800 0.048 0.000 2.683 70 G HA2 0.345 4.301 3.960 -0.006 0.000 0.260 70 G HA3 0.345 4.301 3.960 -0.006 0.000 0.260 70 G C -0.514 174.455 174.900 0.114 0.000 1.238 70 G CA -0.480 44.658 45.100 0.063 0.000 0.934 70 G HN 0.593 nan 8.290 nan 0.000 0.534 71 T N 0.964 115.625 114.554 0.178 0.000 2.781 71 T HA 0.537 4.883 4.350 -0.006 0.000 0.305 71 T C 0.615 175.435 174.700 0.200 0.000 1.001 71 T CA 0.031 62.261 62.100 0.218 0.000 0.950 71 T CB 0.826 69.882 68.868 0.314 0.000 0.955 71 T HN 0.823 nan 8.240 nan 0.000 0.471 72 A N 4.209 127.124 122.820 0.158 0.000 2.511 72 A HA 0.560 4.877 4.320 -0.006 0.000 0.242 72 A C -0.100 177.595 177.584 0.186 0.000 1.069 72 A CA -0.051 52.072 52.037 0.144 0.000 0.763 72 A CB -0.420 18.642 19.000 0.102 0.000 1.001 72 A HN 0.800 nan 8.150 nan 0.000 0.498 73 L N -0.332 121.003 121.223 0.187 0.000 2.568 73 L HA 1.020 5.356 4.340 -0.006 0.000 0.257 73 L C -0.067 176.933 176.870 0.216 0.000 1.024 73 L CA -0.114 54.869 54.840 0.239 0.000 0.854 73 L CB 1.300 43.525 42.059 0.277 0.000 1.460 73 L HN 1.068 nan 8.230 nan 0.000 0.409 74 G N -1.118 107.841 108.800 0.265 0.000 2.698 74 G HA2 0.704 4.660 3.960 -0.006 0.000 0.293 74 G HA3 0.704 4.660 3.960 -0.006 0.000 0.293 74 G C -2.460 172.655 174.900 0.358 0.000 1.437 74 G CA -0.215 44.997 45.100 0.187 0.000 0.852 74 G HN 1.387 nan 8.290 nan 0.000 0.499 75 W N -0.521 120.833 121.300 0.091 0.000 3.066 75 W HA 0.777 5.434 4.660 -0.005 0.000 0.330 75 W C -1.242 175.355 176.519 0.131 0.000 1.253 75 W CA -1.211 56.179 57.345 0.075 0.000 1.187 75 W CB 0.944 30.413 29.460 0.015 0.000 1.434 75 W HN 0.611 nan 8.180 nan 0.000 0.572 76 T N 1.912 116.646 114.554 0.300 0.000 2.861 76 T HA 0.617 4.963 4.350 -0.006 0.000 0.287 76 T C -1.485 173.332 174.700 0.195 0.000 1.003 76 T CA -0.642 61.552 62.100 0.157 0.000 0.977 76 T CB 1.810 70.723 68.868 0.075 0.000 0.996 76 T HN 0.447 nan 8.240 nan 0.000 0.448 77 V N 2.367 122.323 119.914 0.070 0.000 2.443 77 V HA 0.707 4.823 4.120 -0.006 0.000 0.293 77 V C -0.029 175.831 176.094 -0.389 0.000 1.021 77 V CA -0.957 61.248 62.300 -0.159 0.000 0.848 77 V CB 1.466 33.076 31.823 -0.355 0.000 0.998 77 V HN 1.105 nan 8.190 nan 0.000 0.424 78 A N 4.620 127.292 122.820 -0.248 0.000 2.276 78 A HA 0.715 5.031 4.320 -0.006 0.000 0.300 78 A C -0.354 177.075 177.584 -0.259 0.000 1.235 78 A CA -0.248 51.673 52.037 -0.194 0.000 0.867 78 A CB -0.032 18.951 19.000 -0.028 0.000 1.137 78 A HN 0.689 nan 8.150 nan 0.000 0.527 79 F N 1.947 121.828 119.950 -0.115 0.000 2.705 79 F HA 0.221 4.744 4.527 -0.006 0.000 0.355 79 F C 0.984 176.793 175.800 0.016 0.000 1.172 79 F CA 0.573 58.350 58.000 -0.370 0.000 1.332 79 F CB -0.059 38.667 39.000 -0.456 0.000 1.621 79 F HN 0.557 nan 8.300 nan 0.000 0.605 80 K N 2.303 122.914 120.400 0.351 0.000 2.413 80 K HA 0.439 4.755 4.320 -0.006 0.000 0.257 80 K C -0.686 176.157 176.600 0.404 0.000 0.946 80 K CA -0.565 55.936 56.287 0.357 0.000 0.823 80 K CB 0.977 33.588 32.500 0.184 0.000 1.109 80 K HN 0.352 nan 8.250 nan 0.000 0.427 81 N N 1.882 120.759 118.700 0.295 0.000 3.278 81 N HA 0.217 4.953 4.740 -0.006 0.000 0.307 81 N C -0.368 175.180 175.510 0.063 0.000 1.551 81 N CA -0.775 52.321 53.050 0.077 0.000 0.794 81 N CB 0.248 38.605 38.487 -0.217 0.000 1.770 81 N HN 0.387 nan 8.380 nan 0.000 0.612 82 N N -1.206 117.493 118.700 -0.003 0.000 2.515 82 N HA 0.066 4.803 4.740 -0.006 0.000 0.185 82 N C 0.416 175.801 175.510 -0.209 0.000 1.109 82 N CA 0.586 53.560 53.050 -0.127 0.000 0.903 82 N CB -0.277 38.065 38.487 -0.241 0.000 0.969 82 N HN 0.462 nan 8.380 nan 0.000 0.450 83 Y N 0.524 120.807 120.300 -0.029 0.000 2.301 83 Y HA 0.131 4.677 4.550 -0.006 0.000 0.295 83 Y C 0.962 176.877 175.900 0.024 0.000 1.119 83 Y CA 0.404 58.497 58.100 -0.011 0.000 1.162 83 Y CB 0.422 38.863 38.460 -0.033 0.000 1.046 83 Y HN -0.022 nan 8.280 nan 0.000 0.538 84 R N -0.789 119.840 120.500 0.215 0.000 2.753 84 R HA 0.301 4.638 4.340 -0.006 0.000 0.272 84 R C -2.125 174.284 176.300 0.182 0.000 1.034 84 R CA -0.924 55.270 56.100 0.157 0.000 0.869 84 R CB 0.653 31.045 30.300 0.154 0.000 1.264 84 R HN -0.096 nan 8.270 nan 0.000 0.481 85 N N 0.639 119.371 118.700 0.052 0.000 2.399 85 N HA 0.444 5.181 4.740 -0.006 0.000 0.280 85 N C -0.716 174.664 175.510 -0.217 0.000 1.008 85 N CA -0.256 52.770 53.050 -0.040 0.000 0.894 85 N CB 2.230 40.637 38.487 -0.134 0.000 1.273 85 N HN 0.736 nan 8.380 nan 0.000 0.486 86 A N 2.644 125.406 122.820 -0.097 0.000 2.379 86 A HA 0.168 4.484 4.320 -0.006 0.000 0.236 86 A C -0.067 177.476 177.584 -0.069 0.000 1.272 86 A CA -0.069 51.901 52.037 -0.112 0.000 0.886 86 A CB -0.568 18.388 19.000 -0.074 0.000 0.962 86 A HN 0.816 nan 8.150 nan 0.000 0.504 87 H N 0.372 119.488 119.070 0.076 0.000 2.692 87 H HA -0.157 4.395 4.556 -0.006 0.000 0.316 87 H C 0.168 175.524 175.328 0.046 0.000 1.176 87 H CA 0.943 57.023 56.048 0.053 0.000 1.142 87 H CB -2.090 27.689 29.762 0.029 0.000 1.475 87 H HN 0.888 nan 8.280 nan 0.000 0.423 88 S N -1.802 113.988 115.700 0.148 0.000 2.565 88 S HA 0.880 5.346 4.470 -0.006 0.000 0.269 88 S C -0.783 173.900 174.600 0.139 0.000 1.153 88 S CA -0.416 57.859 58.200 0.124 0.000 0.835 88 S CB 3.028 66.282 63.200 0.090 0.000 1.122 88 S HN 0.871 nan 8.310 nan 0.000 0.462 89 A N 1.153 124.018 122.820 0.074 0.000 2.414 89 A HA 0.886 5.202 4.320 -0.006 0.000 0.306 89 A C -0.455 177.106 177.584 -0.038 0.000 1.054 89 A CA -0.767 51.269 52.037 -0.003 0.000 0.724 89 A CB 1.750 20.736 19.000 -0.023 0.000 1.267 89 A HN 0.909 nan 8.150 nan 0.000 0.418 90 T N 1.707 116.182 114.554 -0.132 0.000 2.863 90 T HA 0.723 5.069 4.350 -0.006 0.000 0.285 90 T C -0.157 174.329 174.700 -0.356 0.000 1.009 90 T CA -0.262 61.655 62.100 -0.305 0.000 0.989 90 T CB 1.572 70.116 68.868 -0.539 0.000 1.004 90 T HN 0.990 nan 8.240 nan 0.000 0.455 91 T N -0.182 114.133 114.554 -0.398 0.000 2.841 91 T HA 0.622 4.968 4.350 -0.006 0.000 0.283 91 T C -1.103 173.296 174.700 -0.502 0.000 1.000 91 T CA -0.866 61.037 62.100 -0.328 0.000 0.977 91 T CB 1.238 70.002 68.868 -0.175 0.000 0.979 91 T HN 0.560 nan 8.240 nan 0.000 0.446 92 W N 1.852 122.723 121.300 -0.716 0.000 2.475 92 W HA 0.575 5.232 4.660 -0.006 0.000 0.317 92 W C 0.010 176.158 176.519 -0.618 0.000 1.046 92 W CA -0.817 56.048 57.345 -0.800 0.000 1.215 92 W CB 2.164 30.592 29.460 -1.721 0.000 1.335 92 W HN 0.718 nan 8.180 nan 0.000 0.471 93 S N 2.201 117.827 115.700 -0.124 0.000 2.519 93 S HA 0.876 5.343 4.470 -0.006 0.000 0.309 93 S C -0.080 174.532 174.600 0.020 0.000 1.100 93 S CA 0.067 58.238 58.200 -0.049 0.000 1.059 93 S CB 1.347 64.520 63.200 -0.044 0.000 1.008 93 S HN 0.770 nan 8.310 nan 0.000 0.478 94 G N 3.122 111.961 108.800 0.065 0.000 2.393 94 G HA2 0.478 4.435 3.960 -0.006 0.000 0.264 94 G HA3 0.478 4.435 3.960 -0.006 0.000 0.264 94 G C -2.180 172.793 174.900 0.123 0.000 1.221 94 G CA -0.677 44.481 45.100 0.098 0.000 0.912 94 G HN 0.822 nan 8.290 nan 0.000 0.483 95 Q N -1.302 118.577 119.800 0.132 0.000 2.462 95 Q HA 0.598 4.934 4.340 -0.006 0.000 0.285 95 Q C -1.903 174.185 176.000 0.147 0.000 1.035 95 Q CA -1.050 54.838 55.803 0.141 0.000 0.799 95 Q CB 2.789 31.591 28.738 0.106 0.000 1.452 95 Q HN 0.661 nan 8.270 nan 0.000 0.404 96 Y N 1.039 121.360 120.300 0.035 0.000 2.327 96 Y HA 0.509 5.056 4.550 -0.006 0.000 0.336 96 Y C -1.331 174.602 175.900 0.055 0.000 1.035 96 Y CA -0.589 57.514 58.100 0.006 0.000 1.165 96 Y CB 1.181 39.622 38.460 -0.031 0.000 1.181 96 Y HN 0.463 nan 8.280 nan 0.000 0.494 97 V N 7.238 126.757 119.914 -0.659 0.000 2.376 97 V HA 0.517 4.634 4.120 -0.006 0.000 0.287 97 V C 0.611 176.290 176.094 -0.692 0.000 1.015 97 V CA -0.598 61.407 62.300 -0.491 0.000 0.834 97 V CB 0.942 32.657 31.823 -0.181 0.000 1.001 97 V HN 1.045 nan 8.190 nan 0.000 0.428 98 G N 2.520 110.976 108.800 -0.573 0.000 2.599 98 G HA2 0.708 4.665 3.960 -0.006 0.000 0.264 98 G HA3 0.708 4.665 3.960 -0.006 0.000 0.264 98 G C 0.234 175.102 174.900 -0.054 0.000 1.200 98 G CA 0.356 45.321 45.100 -0.225 0.000 0.896 98 G HN 1.462 nan 8.290 nan 0.000 0.536 99 G N -1.759 107.062 108.800 0.034 0.000 2.359 99 G HA2 0.481 4.438 3.960 -0.006 0.000 0.303 99 G HA3 0.481 4.438 3.960 -0.006 0.000 0.303 99 G C 0.805 175.733 174.900 0.046 0.000 1.293 99 G CA 0.360 45.481 45.100 0.034 0.000 0.964 99 G HN 1.539 nan 8.290 nan 0.000 0.531 100 A N -0.556 122.286 122.820 0.036 0.000 1.978 100 A HA 0.241 4.558 4.320 -0.006 0.000 0.220 100 A C 1.310 178.918 177.584 0.040 0.000 1.170 100 A CA 2.591 54.648 52.037 0.034 0.000 0.636 100 A CB -0.476 18.540 19.000 0.026 0.000 0.810 100 A HN 1.713 nan 8.150 nan 0.000 0.448 101 E N -0.490 119.739 120.200 0.049 0.000 2.916 101 E HA 0.641 4.987 4.350 -0.006 0.000 0.217 101 E C -0.265 176.393 176.600 0.098 0.000 1.100 101 E CA -0.111 56.330 56.400 0.068 0.000 0.891 101 E CB 0.270 30.009 29.700 0.064 0.000 1.311 101 E HN 0.348 nan 8.360 nan 0.000 0.421 102 A N 3.094 125.991 122.820 0.130 0.000 2.483 102 A HA 0.546 4.863 4.320 -0.006 0.000 0.238 102 A C 0.009 177.816 177.584 0.371 0.000 1.070 102 A CA -0.172 51.982 52.037 0.196 0.000 0.770 102 A CB 0.387 19.579 19.000 0.319 0.000 1.008 102 A HN 0.659 nan 8.150 nan 0.000 0.497 103 R N 0.302 120.962 120.500 0.266 0.000 2.707 103 R HA 0.586 4.922 4.340 -0.006 0.000 0.272 103 R C -1.531 174.849 176.300 0.133 0.000 1.011 103 R CA -0.616 55.665 56.100 0.302 0.000 0.893 103 R CB 1.864 32.266 30.300 0.169 0.000 1.233 103 R HN 0.693 nan 8.270 nan 0.000 0.464 104 I N 2.885 123.542 120.570 0.146 0.000 2.420 104 I HA 0.300 4.467 4.170 -0.006 0.000 0.282 104 I C -0.722 175.549 176.117 0.258 0.000 1.019 104 I CA -0.847 60.516 61.300 0.104 0.000 1.130 104 I CB 1.433 39.363 38.000 -0.117 0.000 1.262 104 I HN 0.344 nan 8.210 nan 0.000 0.454 105 N N 5.013 123.832 118.700 0.198 0.000 2.455 105 N HA 0.470 5.207 4.740 -0.006 0.000 0.280 105 N C -0.181 175.465 175.510 0.227 0.000 1.055 105 N CA -0.057 53.120 53.050 0.211 0.000 0.961 105 N CB 2.215 40.782 38.487 0.134 0.000 1.121 105 N HN 0.634 nan 8.380 nan 0.000 0.476 106 T N -1.340 113.386 114.554 0.287 0.000 2.883 106 T HA 0.446 4.793 4.350 -0.006 0.000 0.296 106 T C -0.770 174.058 174.700 0.214 0.000 1.117 106 T CA -0.947 61.314 62.100 0.268 0.000 1.006 106 T CB 2.180 71.301 68.868 0.422 0.000 1.191 106 T HN 0.265 nan 8.240 nan 0.000 0.508 107 Q N 0.927 120.780 119.800 0.089 0.000 2.345 107 Q HA 0.512 4.848 4.340 -0.006 0.000 0.268 107 Q C -1.029 174.903 176.000 -0.113 0.000 1.054 107 Q CA -0.925 54.838 55.803 -0.067 0.000 0.835 107 Q CB 2.536 31.201 28.738 -0.122 0.000 1.339 107 Q HN 0.848 nan 8.270 nan 0.000 0.447 108 W N 1.662 122.814 121.300 -0.247 0.000 2.882 108 W HA 0.719 5.377 4.660 -0.003 0.000 0.345 108 W C -1.838 174.462 176.519 -0.365 0.000 1.125 108 W CA -1.044 56.000 57.345 -0.501 0.000 1.167 108 W CB 0.719 29.595 29.460 -0.972 0.000 1.431 108 W HN 0.405 nan 8.180 nan 0.000 0.543 109 L N 3.523 124.724 121.223 -0.038 0.000 2.356 109 L HA 0.429 4.765 4.340 -0.006 0.000 0.277 109 L C -0.860 176.022 176.870 0.019 0.000 0.996 109 L CA -1.065 53.770 54.840 -0.010 0.000 0.822 109 L CB 1.822 43.836 42.059 -0.076 0.000 1.256 109 L HN 0.234 nan 8.230 nan 0.000 0.413 110 L N 3.145 124.434 121.223 0.111 0.000 2.316 110 L HA 0.552 4.889 4.340 -0.006 0.000 0.280 110 L C -0.452 176.425 176.870 0.011 0.000 1.006 110 L CA 0.141 54.995 54.840 0.024 0.000 0.836 110 L CB 1.414 43.489 42.059 0.026 0.000 1.221 110 L HN 0.467 nan 8.230 nan 0.000 0.418 111 T N 3.437 117.985 114.554 -0.010 0.000 2.771 111 T HA 0.549 4.895 4.350 -0.006 0.000 0.281 111 T C 0.012 174.714 174.700 0.002 0.000 0.982 111 T CA -0.278 61.816 62.100 -0.011 0.000 0.978 111 T CB 1.034 69.893 68.868 -0.015 0.000 0.930 111 T HN 0.652 nan 8.240 nan 0.000 0.447 112 S N 1.475 117.171 115.700 -0.008 0.000 2.608 112 S HA 0.647 5.113 4.470 -0.006 0.000 0.291 112 S C 0.730 175.330 174.600 -0.001 0.000 1.146 112 S CA -0.841 57.363 58.200 0.007 0.000 1.043 112 S CB 1.302 64.494 63.200 -0.013 0.000 1.037 112 S HN 0.891 nan 8.310 nan 0.000 0.520 113 G N 1.973 110.786 108.800 0.022 0.000 2.361 113 G HA2 0.456 4.412 3.960 -0.006 0.000 0.260 113 G HA3 0.456 4.412 3.960 -0.006 0.000 0.260 113 G C 0.077 174.954 174.900 -0.039 0.000 1.261 113 G CA -0.227 44.868 45.100 -0.010 0.000 0.897 113 G HN 0.688 nan 8.290 nan 0.000 0.499 114 T N -1.057 113.466 114.554 -0.052 0.000 2.864 114 T HA 0.749 5.095 4.350 -0.006 0.000 0.289 114 T C 0.394 175.062 174.700 -0.053 0.000 1.082 114 T CA -0.372 61.688 62.100 -0.068 0.000 1.009 114 T CB 1.557 70.363 68.868 -0.103 0.000 1.234 114 T HN 0.728 nan 8.240 nan 0.000 0.526 115 T N -1.142 113.381 114.554 -0.051 0.000 2.882 115 T HA 0.374 4.720 4.350 -0.006 0.000 0.287 115 T C 1.092 175.783 174.700 -0.015 0.000 1.014 115 T CA -0.615 61.468 62.100 -0.028 0.000 1.049 115 T CB 0.787 69.645 68.868 -0.018 0.000 1.001 115 T HN 0.717 nan 8.240 nan 0.000 0.525 116 E N 0.945 121.148 120.200 0.004 0.000 2.147 116 E HA -0.230 4.116 4.350 -0.006 0.000 0.199 116 E C 2.381 179.015 176.600 0.056 0.000 1.005 116 E CA 1.404 57.818 56.400 0.024 0.000 0.810 116 E CB -0.425 29.291 29.700 0.026 0.000 0.736 116 E HN 0.831 nan 8.360 nan 0.000 0.460 117 A N 1.155 124.011 122.820 0.059 0.000 1.972 117 A HA -0.162 4.154 4.320 -0.006 0.000 0.219 117 A C 1.729 179.405 177.584 0.153 0.000 1.169 117 A CA 1.418 53.523 52.037 0.114 0.000 0.635 117 A CB -0.138 18.916 19.000 0.090 0.000 0.810 117 A HN 0.114 nan 8.150 nan 0.000 0.446 118 N N -0.750 117.948 118.700 -0.003 0.000 2.236 118 N HA 0.268 5.005 4.740 -0.006 0.000 0.196 118 N C 1.459 176.726 175.510 -0.404 0.000 1.114 118 N CA 0.732 53.647 53.050 -0.226 0.000 0.859 118 N CB -0.013 38.358 38.487 -0.192 0.000 0.982 118 N HN 0.390 nan 8.380 nan 0.000 0.493 119 A N 1.365 124.094 122.820 -0.151 0.000 1.927 119 A HA -0.173 4.143 4.320 -0.006 0.000 0.220 119 A C 1.855 179.374 177.584 -0.108 0.000 1.185 119 A CA 1.445 53.425 52.037 -0.095 0.000 0.639 119 A CB -1.083 17.927 19.000 0.017 0.000 0.820 119 A HN 0.670 nan 8.150 nan 0.000 0.451 120 W N 0.867 122.164 121.300 -0.005 0.000 2.468 120 W HA -0.083 4.573 4.660 -0.006 0.000 0.262 120 W C 0.842 177.357 176.519 -0.007 0.000 1.241 120 W CA 1.189 58.530 57.345 -0.007 0.000 1.232 120 W CB -0.461 28.994 29.460 -0.008 0.000 1.124 120 W HN 0.517 nan 8.180 nan 0.000 0.597 121 K N 1.528 121.402 120.400 -0.876 0.000 2.593 121 K HA 0.200 4.516 4.320 -0.006 0.000 0.208 121 K C 1.243 177.637 176.600 -0.343 0.000 1.051 121 K CA 0.613 56.515 56.287 -0.641 0.000 1.111 121 K CB -0.102 31.783 32.500 -1.026 0.000 0.849 121 K HN 0.001 nan 8.250 nan 0.000 0.479 122 S N -0.030 115.532 115.700 -0.231 0.000 2.461 122 S HA -0.013 4.454 4.470 -0.006 0.000 0.228 122 S C 0.567 175.121 174.600 -0.076 0.000 1.005 122 S CA 0.238 58.356 58.200 -0.137 0.000 0.942 122 S CB -0.173 62.969 63.200 -0.097 0.000 0.776 122 S HN 0.239 nan 8.310 nan 0.000 0.514 123 T N 2.621 117.142 114.554 -0.055 0.000 2.812 123 T HA 0.665 5.012 4.350 -0.006 0.000 0.282 123 T C -0.975 173.719 174.700 -0.011 0.000 0.990 123 T CA -0.596 61.490 62.100 -0.024 0.000 0.960 123 T CB 1.567 70.422 68.868 -0.021 0.000 0.948 123 T HN 0.056 nan 8.240 nan 0.000 0.438 124 L N 2.977 124.217 121.223 0.028 0.000 2.360 124 L HA 0.780 5.116 4.340 -0.006 0.000 0.271 124 L C -0.059 176.804 176.870 -0.012 0.000 1.057 124 L CA -0.633 54.240 54.840 0.055 0.000 0.803 124 L CB 1.614 43.787 42.059 0.190 0.000 1.207 124 L HN 0.424 nan 8.230 nan 0.000 0.445 125 V N 1.226 121.011 119.914 -0.215 0.000 2.823 125 V HA 1.018 5.134 4.120 -0.006 0.000 0.312 125 V C -0.246 175.246 176.094 -1.002 0.000 1.072 125 V CA 0.232 62.208 62.300 -0.539 0.000 0.937 125 V CB 1.707 33.332 31.823 -0.330 0.000 1.013 125 V HN 0.821 nan 8.190 nan 0.000 0.430 126 G N 3.593 111.355 108.800 -1.729 0.000 2.548 126 G HA2 0.632 4.588 3.960 -0.006 0.000 0.301 126 G HA3 0.632 4.588 3.960 -0.006 0.000 0.301 126 G C -1.708 172.420 174.900 -1.285 0.000 1.349 126 G CA -0.268 43.898 45.100 -1.557 0.000 0.792 126 G HN 1.489 nan 8.290 nan 0.000 0.481 127 H N -1.457 117.274 119.070 -0.566 0.000 2.717 127 H HA 0.800 5.353 4.556 -0.005 0.000 0.366 127 H C -1.837 173.651 175.328 0.266 0.000 1.132 127 H CA -0.871 55.082 56.048 -0.159 0.000 1.180 127 H CB 2.634 32.342 29.762 -0.089 0.000 1.678 127 H HN 0.325 nan 8.280 nan 0.000 0.537 128 D N 1.222 121.889 120.400 0.445 0.000 2.498 128 D HA 0.370 5.006 4.640 -0.006 0.000 0.247 128 D C -0.808 175.640 176.300 0.245 0.000 1.070 128 D CA -0.472 53.733 54.000 0.342 0.000 0.842 128 D CB 2.170 43.271 40.800 0.502 0.000 1.361 128 D HN 0.651 nan 8.370 nan 0.000 0.484 129 T N 2.318 116.927 114.554 0.091 0.000 2.779 129 T HA 0.465 4.811 4.350 -0.006 0.000 0.280 129 T C -0.696 174.026 174.700 0.036 0.000 0.987 129 T CA -0.401 61.784 62.100 0.141 0.000 0.966 129 T CB 0.227 69.191 68.868 0.160 0.000 0.933 129 T HN 0.095 nan 8.240 nan 0.000 0.442 130 F N 2.590 122.697 119.950 0.262 0.000 2.436 130 F HA 0.616 5.139 4.527 -0.006 0.000 0.340 130 F C 1.118 177.218 175.800 0.500 0.000 1.113 130 F CA -0.563 57.648 58.000 0.351 0.000 1.022 130 F CB 1.895 41.059 39.000 0.273 0.000 1.128 130 F HN 0.576 nan 8.300 nan 0.000 0.466 131 T N -0.978 113.992 114.554 0.692 0.000 2.838 131 T HA 0.397 4.744 4.350 -0.006 0.000 0.292 131 T C 0.498 175.459 174.700 0.435 0.000 1.113 131 T CA -0.954 61.490 62.100 0.573 0.000 1.008 131 T CB 1.855 70.918 68.868 0.326 0.000 1.259 131 T HN 0.240 nan 8.240 nan 0.000 0.520 132 K N -0.087 120.401 120.400 0.148 0.000 2.432 132 K HA 0.294 4.611 4.320 -0.006 0.000 0.196 132 K C 0.855 177.556 176.600 0.168 0.000 1.038 132 K CA 0.609 56.868 56.287 -0.046 0.000 0.986 132 K CB -0.818 31.573 32.500 -0.181 0.000 0.782 132 K HN 0.717 nan 8.250 nan 0.000 0.485 133 V N 0.000 120.030 119.914 0.193 0.000 2.409 133 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 133 V CA 0.000 62.334 62.300 0.057 0.000 1.235 133 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556