REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kff_1_B DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYV TARGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.507 177.584 -0.128 0.000 1.274 15 A CA 0.000 51.931 52.037 -0.177 0.000 0.836 15 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 16 G N 0.118 108.855 108.800 -0.104 0.000 2.812 16 G HA2 -0.315 3.588 3.960 -0.095 0.000 0.219 16 G HA3 -0.315 3.588 3.960 -0.095 0.000 0.219 16 G C 1.152 175.917 174.900 -0.225 0.000 1.275 16 G CA 0.640 45.669 45.100 -0.118 0.000 0.769 16 G HN 0.829 nan 8.290 nan 0.000 0.527 17 I N 1.913 122.237 120.570 -0.409 0.000 2.703 17 I HA 0.089 4.202 4.170 -0.095 0.000 0.259 17 I C 1.308 177.429 176.117 0.007 0.000 1.151 17 I CA 0.972 62.100 61.300 -0.287 0.000 1.470 17 I CB -0.187 37.463 38.000 -0.584 0.000 1.112 17 I HN 0.214 nan 8.210 nan 0.000 0.437 18 T N 1.944 116.427 114.554 -0.118 0.000 2.908 18 T HA 0.385 4.678 4.350 -0.095 0.000 0.301 18 T C 0.332 174.980 174.700 -0.085 0.000 1.019 18 T CA 0.925 62.970 62.100 -0.091 0.000 1.152 18 T CB 0.526 69.330 68.868 -0.107 0.000 0.966 18 T HN 0.673 nan 8.240 nan 0.000 0.540 19 G N 2.720 111.448 108.800 -0.119 0.000 2.302 19 G HA2 0.174 4.077 3.960 -0.095 0.000 0.276 19 G HA3 0.174 4.077 3.960 -0.095 0.000 0.276 19 G C -0.826 173.864 174.900 -0.351 0.000 1.316 19 G CA -0.892 44.058 45.100 -0.250 0.000 0.988 19 G HN 0.717 nan 8.290 nan 0.000 0.479 20 T N 0.467 114.689 114.554 -0.554 0.000 2.824 20 T HA 0.636 4.929 4.350 -0.095 0.000 0.280 20 T C -1.160 172.904 174.700 -1.060 0.000 0.995 20 T CA 0.202 61.896 62.100 -0.676 0.000 1.009 20 T CB 1.086 69.642 68.868 -0.519 0.000 0.955 20 T HN 0.491 nan 8.240 nan 0.000 0.452 21 W N 1.697 122.364 121.300 -1.055 0.000 2.915 21 W HA 0.621 5.225 4.660 -0.094 0.000 0.337 21 W C -1.332 174.736 176.519 -0.752 0.000 1.102 21 W CA -0.868 55.972 57.345 -0.842 0.000 1.224 21 W CB 1.344 30.137 29.460 -1.112 0.000 1.416 21 W HN 0.541 nan 8.180 nan 0.000 0.503 22 Y N 2.637 123.094 120.300 0.261 0.000 2.462 22 Y HA 0.337 4.830 4.550 -0.095 0.000 0.346 22 Y C 0.474 176.554 175.900 0.301 0.000 0.976 22 Y CA -1.309 56.922 58.100 0.219 0.000 1.044 22 Y CB 1.398 39.908 38.460 0.084 0.000 1.230 22 Y HN 0.427 nan 8.280 nan 0.000 0.455 23 N N 0.494 119.390 118.700 0.328 0.000 2.671 23 N HA 0.186 4.869 4.740 -0.095 0.000 0.303 23 N C 0.323 175.886 175.510 0.087 0.000 1.277 23 N CA -0.637 52.419 53.050 0.011 0.000 0.933 23 N CB 0.639 38.942 38.487 -0.307 0.000 1.190 23 N HN 0.657 nan 8.380 nan 0.000 0.600 24 Q N -0.519 119.306 119.800 0.042 0.000 2.137 24 Q HA 0.115 4.398 4.340 -0.095 0.000 0.198 24 Q C 1.399 177.441 176.000 0.070 0.000 0.960 24 Q CA 0.809 56.651 55.803 0.065 0.000 0.847 24 Q CB -0.109 28.666 28.738 0.060 0.000 0.915 24 Q HN 0.521 nan 8.270 nan 0.000 0.448 25 L N 0.693 121.963 121.223 0.079 0.000 2.700 25 L HA -0.002 4.281 4.340 -0.095 0.000 0.240 25 L C 0.872 177.795 176.870 0.090 0.000 1.162 25 L CA 0.849 55.737 54.840 0.080 0.000 0.874 25 L CB -0.727 41.382 42.059 0.083 0.000 1.001 25 L HN 0.542 nan 8.230 nan 0.000 0.447 26 G N -1.045 107.817 108.800 0.104 0.000 2.159 26 G HA2 -0.234 3.669 3.960 -0.095 0.000 0.227 26 G HA3 -0.234 3.669 3.960 -0.095 0.000 0.227 26 G C 0.283 175.265 174.900 0.137 0.000 0.986 26 G CA 0.198 45.360 45.100 0.104 0.000 0.651 26 G HN 0.343 nan 8.290 nan 0.000 0.523 27 S N -0.010 115.790 115.700 0.167 0.000 2.646 27 S HA 0.781 5.194 4.470 -0.095 0.000 0.276 27 S C 0.195 174.864 174.600 0.115 0.000 1.222 27 S CA 0.267 58.547 58.200 0.132 0.000 1.014 27 S CB 1.703 65.022 63.200 0.199 0.000 0.991 27 S HN 0.442 nan 8.310 nan 0.000 0.533 28 T N 2.586 117.095 114.554 -0.075 0.000 2.886 28 T HA 0.618 4.911 4.350 -0.095 0.000 0.292 28 T C -1.197 173.342 174.700 -0.268 0.000 1.012 28 T CA -0.512 61.520 62.100 -0.115 0.000 0.982 28 T CB 0.713 69.559 68.868 -0.037 0.000 1.018 28 T HN 0.499 nan 8.240 nan 0.000 0.451 29 F N 1.500 121.228 119.950 -0.370 0.000 2.569 29 F HA 0.851 5.322 4.527 -0.094 0.000 0.312 29 F C -1.827 173.811 175.800 -0.270 0.000 1.109 29 F CA -1.474 56.303 58.000 -0.372 0.000 0.919 29 F CB 0.818 39.545 39.000 -0.455 0.000 1.211 29 F HN 0.370 nan 8.300 nan 0.000 0.446 30 I N 5.476 125.981 120.570 -0.109 0.000 2.355 30 I HA 0.575 4.688 4.170 -0.095 0.000 0.288 30 I C -0.845 175.239 176.117 -0.055 0.000 0.999 30 I CA -0.970 60.239 61.300 -0.152 0.000 1.163 30 I CB 1.629 39.559 38.000 -0.117 0.000 1.316 30 I HN 0.687 nan 8.210 nan 0.000 0.454 31 V N 5.296 125.166 119.914 -0.073 0.000 2.914 31 V HA 0.612 4.675 4.120 -0.095 0.000 0.314 31 V C -0.467 175.574 176.094 -0.089 0.000 1.084 31 V CA -0.077 62.182 62.300 -0.067 0.000 0.963 31 V CB 2.683 34.469 31.823 -0.060 0.000 1.025 31 V HN 0.731 nan 8.190 nan 0.000 0.432 32 T N 5.196 119.696 114.554 -0.090 0.000 2.792 32 T HA 0.707 5.001 4.350 -0.095 0.000 0.280 32 T C -0.301 174.338 174.700 -0.102 0.000 0.990 32 T CA 0.006 62.054 62.100 -0.087 0.000 0.960 32 T CB 1.338 70.173 68.868 -0.055 0.000 0.939 32 T HN 1.066 nan 8.240 nan 0.000 0.439 33 A N 2.841 125.571 122.820 -0.150 0.000 2.260 33 A HA 0.760 5.024 4.320 -0.095 0.000 0.308 33 A C 0.699 178.291 177.584 0.014 0.000 1.254 33 A CA -0.586 51.333 52.037 -0.197 0.000 0.874 33 A CB 0.334 18.985 19.000 -0.583 0.000 1.153 33 A HN 0.921 nan 8.150 nan 0.000 0.527 34 G N 0.100 108.998 108.800 0.163 0.000 2.462 34 G HA2 0.510 4.413 3.960 -0.095 0.000 0.319 34 G HA3 0.510 4.413 3.960 -0.095 0.000 0.319 34 G C 0.909 175.917 174.900 0.180 0.000 1.171 34 G CA 0.084 45.257 45.100 0.122 0.000 0.920 34 G HN 1.198 nan 8.290 nan 0.000 0.499 35 A N 0.235 123.112 122.820 0.094 0.000 2.014 35 A HA 0.013 4.276 4.320 -0.095 0.000 0.218 35 A C 1.730 179.326 177.584 0.021 0.000 1.163 35 A CA 1.815 53.898 52.037 0.076 0.000 0.652 35 A CB -0.165 18.859 19.000 0.041 0.000 0.808 35 A HN 0.630 nan 8.150 nan 0.000 0.449 36 D N -1.636 118.768 120.400 0.007 0.000 2.323 36 D HA 0.261 4.844 4.640 -0.095 0.000 0.239 36 D C 1.079 177.315 176.300 -0.107 0.000 1.129 36 D CA 0.785 54.760 54.000 -0.042 0.000 0.865 36 D CB -0.616 40.174 40.800 -0.016 0.000 0.913 36 D HN 0.698 nan 8.370 nan 0.000 0.517 37 G N -0.508 108.173 108.800 -0.198 0.000 2.175 37 G HA2 -0.180 3.723 3.960 -0.095 0.000 0.244 37 G HA3 -0.180 3.723 3.960 -0.095 0.000 0.244 37 G C 0.506 175.405 174.900 -0.002 0.000 0.982 37 G CA 0.072 44.916 45.100 -0.426 0.000 0.641 37 G HN 0.827 nan 8.290 nan 0.000 0.527 38 A N 0.304 123.201 122.820 0.129 0.000 2.440 38 A HA 0.686 4.949 4.320 -0.095 0.000 0.251 38 A C 0.316 178.025 177.584 0.210 0.000 1.089 38 A CA 0.287 52.412 52.037 0.147 0.000 0.779 38 A CB 0.356 19.401 19.000 0.075 0.000 1.022 38 A HN 0.878 nan 8.150 nan 0.000 0.492 39 L N 2.730 124.029 121.223 0.126 0.000 2.333 39 L HA 0.593 4.876 4.340 -0.095 0.000 0.280 39 L C 0.179 177.043 176.870 -0.010 0.000 1.004 39 L CA -0.401 54.453 54.840 0.023 0.000 0.820 39 L CB 2.132 44.191 42.059 0.001 0.000 1.247 39 L HN 0.949 nan 8.230 nan 0.000 0.416 40 T N -0.504 114.025 114.554 -0.041 0.000 2.896 40 T HA 0.952 5.245 4.350 -0.095 0.000 0.297 40 T C -0.225 174.438 174.700 -0.062 0.000 1.108 40 T CA -0.351 61.725 62.100 -0.040 0.000 1.004 40 T CB 2.747 71.604 68.868 -0.017 0.000 1.159 40 T HN 0.882 nan 8.240 nan 0.000 0.499 41 G N 0.234 109.003 108.800 -0.051 0.000 2.336 41 G HA2 0.509 4.412 3.960 -0.095 0.000 0.286 41 G HA3 0.509 4.412 3.960 -0.095 0.000 0.286 41 G C -1.416 173.478 174.900 -0.011 0.000 1.269 41 G CA -0.479 44.596 45.100 -0.041 0.000 0.873 41 G HN 0.934 nan 8.290 nan 0.000 0.494 42 T N -0.122 114.442 114.554 0.016 0.000 2.912 42 T HA 0.582 4.875 4.350 -0.095 0.000 0.299 42 T C -1.876 172.910 174.700 0.144 0.000 1.052 42 T CA -0.214 61.929 62.100 0.073 0.000 0.996 42 T CB 1.874 70.769 68.868 0.045 0.000 1.070 42 T HN 0.580 nan 8.240 nan 0.000 0.465 43 Y N 2.402 122.754 120.300 0.086 0.000 2.364 43 Y HA 0.638 5.132 4.550 -0.094 0.000 0.340 43 Y C -0.960 175.125 175.900 0.309 0.000 0.975 43 Y CA -0.640 57.563 58.100 0.172 0.000 1.089 43 Y CB 1.100 39.626 38.460 0.109 0.000 1.192 43 Y HN 0.396 nan 8.280 nan 0.000 0.454 44 V N 5.545 125.537 119.914 0.129 0.000 2.444 44 V HA 0.353 4.417 4.120 -0.095 0.000 0.294 44 V C 0.006 176.216 176.094 0.194 0.000 1.022 44 V CA -0.784 61.640 62.300 0.206 0.000 0.850 44 V CB 1.463 33.335 31.823 0.082 0.000 0.992 44 V HN 0.901 nan 8.190 nan 0.000 0.426 45 T N 1.972 116.755 114.554 0.382 0.000 2.788 45 T HA 0.533 4.827 4.350 -0.095 0.000 0.280 45 T C 1.562 176.373 174.700 0.185 0.000 0.984 45 T CA 0.160 62.452 62.100 0.320 0.000 0.972 45 T CB 1.440 70.525 68.868 0.362 0.000 1.039 45 T HN 0.816 nan 8.240 nan 0.000 0.530 46 A N 0.595 123.501 122.820 0.144 0.000 1.948 46 A HA -0.165 4.098 4.320 -0.095 0.000 0.220 46 A C 2.405 180.035 177.584 0.077 0.000 1.177 46 A CA 2.192 54.288 52.037 0.099 0.000 0.636 46 A CB -1.031 18.016 19.000 0.079 0.000 0.815 46 A HN 0.860 nan 8.150 nan 0.000 0.449 47 R N -0.878 119.668 120.500 0.077 0.000 2.091 47 R HA -0.026 4.257 4.340 -0.095 0.000 0.238 47 R C 1.626 177.952 176.300 0.043 0.000 1.136 47 R CA 1.980 58.111 56.100 0.052 0.000 0.959 47 R CB -0.811 29.517 30.300 0.048 0.000 0.856 47 R HN 1.055 nan 8.270 nan 0.000 0.437 48 G N -0.883 107.952 108.800 0.058 0.000 2.199 48 G HA2 -0.353 3.550 3.960 -0.095 0.000 0.254 48 G HA3 -0.353 3.550 3.960 -0.095 0.000 0.254 48 G C -0.219 174.690 174.900 0.014 0.000 0.982 48 G CA 0.415 45.540 45.100 0.041 0.000 0.632 48 G HN 0.700 nan 8.290 nan 0.000 0.529 49 N N 0.405 119.102 118.700 -0.006 0.000 2.476 49 N HA 0.710 5.394 4.740 -0.095 0.000 0.287 49 N C 1.604 177.070 175.510 -0.072 0.000 1.262 49 N CA 0.390 53.413 53.050 -0.045 0.000 0.980 49 N CB 0.155 38.599 38.487 -0.071 0.000 1.163 49 N HN 0.716 nan 8.380 nan 0.000 0.592 50 A N -0.268 122.478 122.820 -0.123 0.000 1.986 50 A HA -0.229 4.034 4.320 -0.095 0.000 0.220 50 A C 1.602 179.068 177.584 -0.197 0.000 1.171 50 A CA 1.810 53.758 52.037 -0.150 0.000 0.640 50 A CB -0.937 17.927 19.000 -0.228 0.000 0.811 50 A HN 0.791 nan 8.150 nan 0.000 0.451 51 E N -0.046 119.990 120.200 -0.274 0.000 2.418 51 E HA 0.033 4.327 4.350 -0.095 0.000 0.197 51 E C 1.144 177.697 176.600 -0.079 0.000 1.026 51 E CA 0.855 57.131 56.400 -0.205 0.000 0.862 51 E CB 0.064 29.645 29.700 -0.199 0.000 0.799 51 E HN 0.465 nan 8.360 nan 0.000 0.518 52 S N 0.144 115.803 115.700 -0.068 0.000 2.601 52 S HA 0.248 4.661 4.470 -0.095 0.000 0.244 52 S C 0.031 174.626 174.600 -0.008 0.000 1.001 52 S CA -0.360 57.866 58.200 0.044 0.000 0.984 52 S CB 0.267 63.541 63.200 0.122 0.000 0.842 52 S HN 0.072 nan 8.310 nan 0.000 0.474 53 R N 1.082 121.438 120.500 -0.240 0.000 2.393 53 R HA 0.565 4.848 4.340 -0.095 0.000 0.310 53 R C -1.520 174.564 176.300 -0.360 0.000 0.968 53 R CA -0.382 55.630 56.100 -0.148 0.000 0.867 53 R CB 1.088 31.370 30.300 -0.030 0.000 1.124 53 R HN 0.218 nan 8.270 nan 0.000 0.450 54 Y N 0.085 120.494 120.300 0.182 0.000 2.536 54 Y HA 0.308 4.803 4.550 -0.093 0.000 0.347 54 Y C 0.206 176.128 175.900 0.038 0.000 1.000 54 Y CA -1.191 56.968 58.100 0.098 0.000 1.051 54 Y CB 1.482 39.976 38.460 0.057 0.000 1.259 54 Y HN 0.168 nan 8.280 nan 0.000 0.468 55 V N 4.114 124.108 119.914 0.133 0.000 2.614 55 V HA 0.230 4.294 4.120 -0.095 0.000 0.291 55 V C -0.179 175.927 176.094 0.021 0.000 1.049 55 V CA -0.317 62.017 62.300 0.056 0.000 1.038 55 V CB 0.641 32.480 31.823 0.026 0.000 0.980 55 V HN 0.595 nan 8.190 nan 0.000 0.481 56 L N 3.121 124.345 121.223 0.001 0.000 2.342 56 L HA 0.979 5.263 4.340 -0.095 0.000 0.271 56 L C -0.389 176.472 176.870 -0.016 0.000 1.008 56 L CA -0.032 54.795 54.840 -0.022 0.000 0.818 56 L CB 2.317 44.318 42.059 -0.097 0.000 1.296 56 L HN 0.543 nan 8.230 nan 0.000 0.427 57 T N 1.264 115.834 114.554 0.028 0.000 2.933 57 T HA 0.896 5.190 4.350 -0.095 0.000 0.305 57 T C -0.413 174.345 174.700 0.097 0.000 1.092 57 T CA 0.159 62.280 62.100 0.036 0.000 1.008 57 T CB 1.385 70.265 68.868 0.021 0.000 1.102 57 T HN 1.292 nan 8.240 nan 0.000 0.469 58 G N 2.856 111.714 108.800 0.097 0.000 2.570 58 G HA2 0.713 4.617 3.960 -0.095 0.000 0.310 58 G HA3 0.713 4.617 3.960 -0.095 0.000 0.310 58 G C -1.995 172.984 174.900 0.133 0.000 1.266 58 G CA -0.723 44.464 45.100 0.145 0.000 0.825 58 G HN 0.698 nan 8.290 nan 0.000 0.483 59 R N -1.256 119.344 120.500 0.165 0.000 2.707 59 R HA 0.605 4.888 4.340 -0.095 0.000 0.272 59 R C -1.745 174.697 176.300 0.238 0.000 1.011 59 R CA -0.650 55.544 56.100 0.156 0.000 0.893 59 R CB 1.618 31.963 30.300 0.075 0.000 1.233 59 R HN 0.933 nan 8.270 nan 0.000 0.464 60 Y N -2.179 118.139 120.300 0.030 0.000 2.597 60 Y HA 0.444 4.937 4.550 -0.095 0.000 0.340 60 Y C -0.856 175.060 175.900 0.027 0.000 1.097 60 Y CA -1.632 56.489 58.100 0.034 0.000 1.037 60 Y CB 1.009 39.479 38.460 0.017 0.000 1.305 60 Y HN 0.425 nan 8.280 nan 0.000 0.463 61 D N 1.515 121.885 120.400 -0.050 0.000 2.346 61 D HA 0.123 4.706 4.640 -0.095 0.000 0.260 61 D C 0.787 176.956 176.300 -0.219 0.000 1.252 61 D CA 0.641 54.566 54.000 -0.124 0.000 0.895 61 D CB 0.997 41.818 40.800 0.035 0.000 1.097 61 D HN 0.698 nan 8.370 nan 0.000 0.489 62 S N 2.368 117.828 115.700 -0.401 0.000 2.562 62 S HA 0.169 4.582 4.470 -0.095 0.000 0.221 62 S C 0.874 175.442 174.600 -0.054 0.000 0.975 62 S CA -0.040 57.979 58.200 -0.301 0.000 0.918 62 S CB 0.322 63.296 63.200 -0.376 0.000 0.772 62 S HN 0.453 nan 8.310 nan 0.000 0.531 63 A N 2.642 125.442 122.820 -0.034 0.000 3.317 63 A HA 0.591 4.854 4.320 -0.095 0.000 0.307 63 A C -2.555 175.047 177.584 0.030 0.000 1.003 63 A CA -1.351 50.691 52.037 0.008 0.000 0.882 63 A CB 0.362 19.358 19.000 -0.007 0.000 1.136 63 A HN 0.363 nan 8.150 nan 0.000 0.488 64 P HA 0.412 nan 4.420 nan 0.000 0.273 64 P C 0.460 177.796 177.300 0.059 0.000 1.250 64 P CA -0.049 63.095 63.100 0.073 0.000 0.793 64 P CB 0.758 32.527 31.700 0.115 0.000 1.011 65 A N 0.803 123.655 122.820 0.054 0.000 2.429 65 A HA 0.282 4.545 4.320 -0.095 0.000 0.242 65 A C 1.217 178.830 177.584 0.049 0.000 1.088 65 A CA 0.637 52.701 52.037 0.045 0.000 0.784 65 A CB -0.680 18.343 19.000 0.039 0.000 1.038 65 A HN 0.656 nan 8.150 nan 0.000 0.501 66 T N -2.214 112.364 114.554 0.040 0.000 3.044 66 T HA 0.114 4.407 4.350 -0.095 0.000 0.260 66 T C 0.406 175.127 174.700 0.036 0.000 1.019 66 T CA 0.576 62.701 62.100 0.042 0.000 0.921 66 T CB -0.183 68.707 68.868 0.037 0.000 1.053 66 T HN 0.714 nan 8.240 nan 0.000 0.533 67 D N 1.779 122.199 120.400 0.033 0.000 2.390 67 D HA 0.199 4.783 4.640 -0.095 0.000 0.235 67 D C 1.670 177.987 176.300 0.028 0.000 1.040 67 D CA 0.552 54.569 54.000 0.028 0.000 0.923 67 D CB -0.959 39.856 40.800 0.025 0.000 0.886 67 D HN 0.555 nan 8.370 nan 0.000 0.532 68 G N -1.044 107.777 108.800 0.034 0.000 2.175 68 G HA2 -0.272 3.631 3.960 -0.095 0.000 0.244 68 G HA3 -0.272 3.631 3.960 -0.095 0.000 0.244 68 G C 0.413 175.332 174.900 0.031 0.000 0.982 68 G CA 0.174 45.292 45.100 0.031 0.000 0.641 68 G HN 0.444 nan 8.290 nan 0.000 0.527 69 S N 0.197 115.920 115.700 0.037 0.000 2.600 69 S HA 0.576 4.989 4.470 -0.095 0.000 0.265 69 S C 1.228 175.859 174.600 0.052 0.000 1.325 69 S CA 0.155 58.379 58.200 0.040 0.000 1.002 69 S CB 1.112 64.338 63.200 0.043 0.000 0.921 69 S HN 1.260 nan 8.310 nan 0.000 0.554 70 G N 0.434 109.265 108.800 0.052 0.000 2.651 70 G HA2 0.407 4.310 3.960 -0.095 0.000 0.260 70 G HA3 0.407 4.310 3.960 -0.095 0.000 0.260 70 G C -0.695 174.279 174.900 0.122 0.000 1.216 70 G CA -0.374 44.768 45.100 0.071 0.000 0.913 70 G HN 0.563 nan 8.290 nan 0.000 0.535 71 T N 0.725 115.393 114.554 0.190 0.000 2.756 71 T HA 0.565 4.858 4.350 -0.095 0.000 0.290 71 T C 0.520 175.347 174.700 0.211 0.000 0.985 71 T CA -0.013 62.224 62.100 0.229 0.000 0.955 71 T CB 1.190 70.259 68.868 0.336 0.000 0.930 71 T HN 0.821 nan 8.240 nan 0.000 0.451 72 A N 3.885 126.804 122.820 0.164 0.000 2.371 72 A HA 0.756 5.019 4.320 -0.095 0.000 0.257 72 A C -0.405 177.289 177.584 0.182 0.000 1.089 72 A CA -0.319 51.805 52.037 0.145 0.000 0.794 72 A CB -0.176 18.884 19.000 0.100 0.000 1.029 72 A HN 0.765 nan 8.150 nan 0.000 0.488 73 L N -1.171 120.161 121.223 0.182 0.000 2.933 73 L HA 1.015 5.298 4.340 -0.095 0.000 0.271 73 L C -0.103 176.886 176.870 0.197 0.000 1.071 73 L CA -0.072 54.899 54.840 0.218 0.000 0.938 73 L CB 0.844 43.057 42.059 0.255 0.000 1.534 73 L HN 1.347 nan 8.230 nan 0.000 0.396 74 G N -1.737 107.205 108.800 0.237 0.000 2.601 74 G HA2 0.643 4.547 3.960 -0.095 0.000 0.291 74 G HA3 0.643 4.547 3.960 -0.095 0.000 0.291 74 G C -2.575 172.499 174.900 0.291 0.000 1.456 74 G CA -0.004 45.198 45.100 0.171 0.000 0.804 74 G HN 1.573 nan 8.290 nan 0.000 0.499 75 W N -0.632 120.686 121.300 0.029 0.000 3.005 75 W HA 0.811 5.416 4.660 -0.092 0.000 0.343 75 W C -1.212 175.347 176.519 0.066 0.000 1.243 75 W CA -1.201 56.129 57.345 -0.025 0.000 1.186 75 W CB 1.076 30.420 29.460 -0.193 0.000 1.453 75 W HN 0.636 nan 8.180 nan 0.000 0.575 76 T N 1.805 116.470 114.554 0.185 0.000 2.893 76 T HA 0.633 4.927 4.350 -0.095 0.000 0.293 76 T C -1.540 173.185 174.700 0.041 0.000 1.027 76 T CA -0.620 61.511 62.100 0.052 0.000 0.988 76 T CB 1.869 70.728 68.868 -0.014 0.000 1.043 76 T HN 0.464 nan 8.240 nan 0.000 0.461 77 V N 1.971 121.814 119.914 -0.118 0.000 2.588 77 V HA 0.792 4.855 4.120 -0.095 0.000 0.304 77 V C -0.159 175.523 176.094 -0.686 0.000 1.042 77 V CA -0.984 61.057 62.300 -0.431 0.000 0.877 77 V CB 1.690 33.042 31.823 -0.785 0.000 0.996 77 V HN 1.103 nan 8.190 nan 0.000 0.425 78 A N 3.577 126.096 122.820 -0.502 0.000 2.292 78 A HA 0.628 4.891 4.320 -0.095 0.000 0.319 78 A C -0.678 176.640 177.584 -0.444 0.000 1.206 78 A CA -0.493 51.295 52.037 -0.415 0.000 0.835 78 A CB 0.340 19.247 19.000 -0.155 0.000 1.164 78 A HN 0.932 nan 8.150 nan 0.000 0.505 79 W N 2.652 123.868 121.300 -0.140 0.000 1.564 79 W HA 0.348 4.951 4.660 -0.095 0.000 0.448 79 W C 0.737 177.269 176.519 0.022 0.000 0.601 79 W CA 0.026 57.221 57.345 -0.250 0.000 2.326 79 W CB 0.118 29.384 29.460 -0.323 0.000 1.355 79 W HN 0.599 nan 8.180 nan 0.000 0.382 80 K N 2.578 123.159 120.400 0.301 0.000 2.482 80 K HA 0.236 4.500 4.320 -0.095 0.000 0.251 80 K C -0.576 176.182 176.600 0.264 0.000 0.936 80 K CA -0.515 55.915 56.287 0.238 0.000 0.791 80 K CB 1.089 33.627 32.500 0.064 0.000 1.213 80 K HN 0.197 nan 8.250 nan 0.000 0.428 81 N N 1.370 120.165 118.700 0.159 0.000 3.379 81 N HA 0.194 4.878 4.740 -0.095 0.000 0.350 81 N C 0.044 175.484 175.510 -0.115 0.000 1.553 81 N CA -0.752 52.294 53.050 -0.005 0.000 0.712 81 N CB 0.116 38.541 38.487 -0.103 0.000 1.880 81 N HN 0.459 nan 8.380 nan 0.000 0.648 82 N N -1.511 116.986 118.700 -0.337 0.000 2.467 82 N HA 0.043 4.726 4.740 -0.095 0.000 0.184 82 N C -0.109 174.989 175.510 -0.687 0.000 1.106 82 N CA 0.582 53.292 53.050 -0.565 0.000 0.892 82 N CB 0.112 38.009 38.487 -0.983 0.000 0.969 82 N HN 0.442 nan 8.380 nan 0.000 0.454 83 Y N 0.195 120.489 120.300 -0.010 0.000 2.462 83 Y HA 0.224 4.717 4.550 -0.095 0.000 0.253 83 Y C 0.857 176.771 175.900 0.024 0.000 1.095 83 Y CA -0.247 57.853 58.100 0.000 0.000 1.283 83 Y CB 0.544 38.994 38.460 -0.016 0.000 1.138 83 Y HN -0.014 nan 8.280 nan 0.000 0.522 84 R N -0.896 119.688 120.500 0.141 0.000 2.752 84 R HA 0.469 4.752 4.340 -0.095 0.000 0.277 84 R C -2.039 174.321 176.300 0.099 0.000 1.024 84 R CA -0.973 55.200 56.100 0.123 0.000 0.866 84 R CB 0.913 31.312 30.300 0.165 0.000 1.278 84 R HN -0.125 nan 8.270 nan 0.000 0.473 85 N N -0.518 118.201 118.700 0.031 0.000 2.519 85 N HA 0.404 5.087 4.740 -0.095 0.000 0.291 85 N C -1.080 174.338 175.510 -0.152 0.000 1.107 85 N CA -0.119 52.871 53.050 -0.099 0.000 0.904 85 N CB 2.366 40.694 38.487 -0.265 0.000 1.500 85 N HN 0.757 nan 8.380 nan 0.000 0.510 86 A N 2.254 125.051 122.820 -0.038 0.000 2.308 86 A HA 0.173 4.436 4.320 -0.095 0.000 0.217 86 A C 0.052 177.689 177.584 0.089 0.000 1.216 86 A CA 0.060 52.109 52.037 0.020 0.000 0.864 86 A CB -0.520 18.494 19.000 0.023 0.000 0.902 86 A HN 0.806 nan 8.150 nan 0.000 0.499 87 H N 0.463 119.584 119.070 0.086 0.000 2.692 87 H HA -0.157 4.342 4.556 -0.095 0.000 0.316 87 H C 0.061 175.423 175.328 0.058 0.000 1.176 87 H CA 0.990 57.073 56.048 0.058 0.000 1.142 87 H CB -2.072 27.709 29.762 0.033 0.000 1.475 87 H HN 0.805 nan 8.280 nan 0.000 0.423 88 S N -1.764 114.039 115.700 0.171 0.000 2.615 88 S HA 0.918 5.331 4.470 -0.095 0.000 0.269 88 S C -0.713 174.011 174.600 0.206 0.000 1.161 88 S CA -0.489 57.812 58.200 0.169 0.000 0.817 88 S CB 3.079 66.364 63.200 0.141 0.000 1.131 88 S HN 0.876 nan 8.310 nan 0.000 0.467 89 A N 0.504 123.401 122.820 0.128 0.000 2.549 89 A HA 0.871 5.134 4.320 -0.095 0.000 0.297 89 A C -0.642 176.926 177.584 -0.027 0.000 1.061 89 A CA -0.736 51.278 52.037 -0.038 0.000 0.690 89 A CB 1.698 20.643 19.000 -0.090 0.000 1.287 89 A HN 0.843 nan 8.150 nan 0.000 0.402 90 T N 1.695 116.146 114.554 -0.173 0.000 2.856 90 T HA 0.757 5.050 4.350 -0.095 0.000 0.283 90 T C -0.244 174.187 174.700 -0.447 0.000 1.008 90 T CA -0.079 61.812 62.100 -0.348 0.000 0.997 90 T CB 1.521 70.059 68.868 -0.550 0.000 0.992 90 T HN 1.086 nan 8.240 nan 0.000 0.454 91 T N -0.069 114.213 114.554 -0.453 0.000 2.848 91 T HA 0.614 4.908 4.350 -0.095 0.000 0.285 91 T C -1.200 173.249 174.700 -0.418 0.000 0.995 91 T CA -0.870 61.042 62.100 -0.313 0.000 0.970 91 T CB 1.160 69.928 68.868 -0.167 0.000 0.976 91 T HN 0.545 nan 8.240 nan 0.000 0.441 92 W N 1.846 122.785 121.300 -0.601 0.000 2.475 92 W HA 0.596 5.203 4.660 -0.089 0.000 0.317 92 W C 0.039 176.253 176.519 -0.509 0.000 1.046 92 W CA -0.844 56.114 57.345 -0.645 0.000 1.215 92 W CB 2.197 30.820 29.460 -1.394 0.000 1.335 92 W HN 0.717 nan 8.180 nan 0.000 0.471 93 S N 1.982 117.663 115.700 -0.032 0.000 2.502 93 S HA 0.882 5.296 4.470 -0.095 0.000 0.304 93 S C -0.138 174.505 174.600 0.072 0.000 1.097 93 S CA -0.079 58.124 58.200 0.006 0.000 1.045 93 S CB 1.365 64.564 63.200 -0.001 0.000 1.019 93 S HN 0.735 nan 8.310 nan 0.000 0.481 94 G N 2.780 111.643 108.800 0.106 0.000 2.494 94 G HA2 0.545 4.449 3.960 -0.095 0.000 0.308 94 G HA3 0.545 4.449 3.960 -0.095 0.000 0.308 94 G C -2.295 172.695 174.900 0.150 0.000 1.263 94 G CA -0.779 44.407 45.100 0.144 0.000 0.840 94 G HN 0.730 nan 8.290 nan 0.000 0.479 95 Q N -0.873 119.023 119.800 0.159 0.000 2.379 95 Q HA 0.536 4.819 4.340 -0.095 0.000 0.278 95 Q C -1.805 174.294 176.000 0.166 0.000 1.068 95 Q CA -0.982 54.914 55.803 0.154 0.000 0.816 95 Q CB 2.982 31.786 28.738 0.110 0.000 1.387 95 Q HN 0.664 nan 8.270 nan 0.000 0.413 96 Y N 1.079 121.414 120.300 0.058 0.000 2.320 96 Y HA 0.573 5.066 4.550 -0.095 0.000 0.324 96 Y C -1.277 174.668 175.900 0.075 0.000 1.190 96 Y CA -0.639 57.476 58.100 0.024 0.000 1.215 96 Y CB 1.292 39.748 38.460 -0.007 0.000 1.221 96 Y HN 0.456 nan 8.280 nan 0.000 0.486 97 V N 6.355 125.865 119.914 -0.673 0.000 2.525 97 V HA 0.539 4.602 4.120 -0.095 0.000 0.299 97 V C 0.446 176.080 176.094 -0.767 0.000 1.034 97 V CA -0.399 61.608 62.300 -0.487 0.000 0.863 97 V CB 0.995 32.712 31.823 -0.176 0.000 0.999 97 V HN 1.119 nan 8.190 nan 0.000 0.423 98 G N 2.320 110.752 108.800 -0.614 0.000 2.494 98 G HA2 0.767 4.671 3.960 -0.095 0.000 0.270 98 G HA3 0.767 4.671 3.960 -0.095 0.000 0.270 98 G C 0.347 175.208 174.900 -0.066 0.000 1.423 98 G CA 0.198 45.119 45.100 -0.299 0.000 1.055 98 G HN 1.715 nan 8.290 nan 0.000 0.536 99 G N -2.620 106.206 108.800 0.042 0.000 2.483 99 G HA2 0.372 4.275 3.960 -0.095 0.000 0.521 99 G HA3 0.372 4.275 3.960 -0.095 0.000 0.521 99 G C 0.935 175.861 174.900 0.044 0.000 1.278 99 G CA 0.574 45.695 45.100 0.035 0.000 0.965 99 G HN 1.656 nan 8.290 nan 0.000 0.504 100 A N -1.023 121.815 122.820 0.031 0.000 1.898 100 A HA 0.243 4.506 4.320 -0.095 0.000 0.216 100 A C 1.302 178.904 177.584 0.029 0.000 1.181 100 A CA 2.247 54.299 52.037 0.025 0.000 0.620 100 A CB -0.225 18.786 19.000 0.018 0.000 0.819 100 A HN 0.640 nan 8.150 nan 0.000 0.442 101 E N 0.706 120.927 120.200 0.034 0.000 2.427 101 E HA 0.472 4.765 4.350 -0.095 0.000 0.259 101 E C -0.150 176.494 176.600 0.074 0.000 1.267 101 E CA -0.060 56.370 56.400 0.049 0.000 1.425 101 E CB -0.218 29.509 29.700 0.045 0.000 1.482 101 E HN 0.462 nan 8.360 nan 0.000 0.460 102 A N 2.714 125.591 122.820 0.095 0.000 2.498 102 A HA 0.277 4.540 4.320 -0.095 0.000 0.239 102 A C 0.691 178.457 177.584 0.303 0.000 1.068 102 A CA 0.061 52.191 52.037 0.155 0.000 0.766 102 A CB 0.280 19.442 19.000 0.271 0.000 1.003 102 A HN 0.516 nan 8.150 nan 0.000 0.497 103 R N 1.307 121.954 120.500 0.245 0.000 2.707 103 R HA 0.692 4.976 4.340 -0.095 0.000 0.272 103 R C -1.974 174.428 176.300 0.170 0.000 1.011 103 R CA -0.793 55.496 56.100 0.315 0.000 0.893 103 R CB 1.191 31.619 30.300 0.213 0.000 1.233 103 R HN 0.468 nan 8.270 nan 0.000 0.464 104 I N 2.809 123.488 120.570 0.180 0.000 2.354 104 I HA 0.271 4.384 4.170 -0.095 0.000 0.286 104 I C -0.725 175.581 176.117 0.315 0.000 1.007 104 I CA -1.023 60.361 61.300 0.139 0.000 1.167 104 I CB 1.687 39.654 38.000 -0.056 0.000 1.320 104 I HN 0.481 nan 8.210 nan 0.000 0.458 105 N N 5.110 123.956 118.700 0.242 0.000 2.426 105 N HA 0.443 5.126 4.740 -0.095 0.000 0.275 105 N C -0.314 175.357 175.510 0.268 0.000 1.019 105 N CA -0.209 52.986 53.050 0.243 0.000 0.941 105 N CB 2.002 40.578 38.487 0.149 0.000 1.123 105 N HN 0.621 nan 8.380 nan 0.000 0.486 106 T N -1.160 113.596 114.554 0.336 0.000 2.896 106 T HA 0.481 4.774 4.350 -0.095 0.000 0.297 106 T C -0.549 174.317 174.700 0.276 0.000 1.108 106 T CA -0.881 61.419 62.100 0.334 0.000 1.004 106 T CB 2.119 71.309 68.868 0.536 0.000 1.159 106 T HN 0.275 nan 8.240 nan 0.000 0.499 107 Q N 0.839 120.736 119.800 0.162 0.000 2.301 107 Q HA 0.606 4.889 4.340 -0.095 0.000 0.267 107 Q C -1.056 174.950 176.000 0.010 0.000 1.035 107 Q CA -1.022 54.792 55.803 0.019 0.000 0.856 107 Q CB 2.263 30.976 28.738 -0.043 0.000 1.337 107 Q HN 0.831 nan 8.270 nan 0.000 0.450 108 W N 1.428 122.621 121.300 -0.178 0.000 3.031 108 W HA 0.725 5.328 4.660 -0.095 0.000 0.337 108 W C -2.146 174.180 176.519 -0.322 0.000 1.187 108 W CA -0.975 56.117 57.345 -0.422 0.000 1.166 108 W CB 0.677 29.622 29.460 -0.858 0.000 1.437 108 W HN 0.438 nan 8.180 nan 0.000 0.551 109 L N 2.870 124.109 121.223 0.027 0.000 2.381 109 L HA 0.605 4.888 4.340 -0.095 0.000 0.268 109 L C -0.774 176.135 176.870 0.064 0.000 0.997 109 L CA -1.111 53.752 54.840 0.038 0.000 0.818 109 L CB 2.487 44.513 42.059 -0.055 0.000 1.310 109 L HN 0.464 nan 8.230 nan 0.000 0.416 110 L N 2.374 123.677 121.223 0.133 0.000 2.377 110 L HA 0.516 4.799 4.340 -0.095 0.000 0.270 110 L C -0.925 175.954 176.870 0.016 0.000 0.991 110 L CA 0.031 54.895 54.840 0.040 0.000 0.851 110 L CB 1.639 43.717 42.059 0.032 0.000 1.218 110 L HN 0.581 nan 8.230 nan 0.000 0.420 111 T N 2.363 116.914 114.554 -0.004 0.000 2.795 111 T HA 0.417 4.711 4.350 -0.095 0.000 0.282 111 T C -0.177 174.525 174.700 0.003 0.000 0.980 111 T CA -0.247 61.845 62.100 -0.013 0.000 1.012 111 T CB 1.592 70.448 68.868 -0.021 0.000 0.936 111 T HN 0.538 nan 8.240 nan 0.000 0.457 112 S N 1.360 117.051 115.700 -0.015 0.000 2.549 112 S HA 0.656 5.070 4.470 -0.095 0.000 0.297 112 S C 0.614 175.211 174.600 -0.005 0.000 1.115 112 S CA -0.841 57.359 58.200 0.001 0.000 1.059 112 S CB 1.413 64.597 63.200 -0.027 0.000 1.046 112 S HN 0.887 nan 8.310 nan 0.000 0.506 113 G N 1.898 110.712 108.800 0.024 0.000 2.364 113 G HA2 0.481 4.384 3.960 -0.095 0.000 0.267 113 G HA3 0.481 4.384 3.960 -0.095 0.000 0.267 113 G C 0.043 174.924 174.900 -0.032 0.000 1.233 113 G CA -0.225 44.876 45.100 0.002 0.000 0.885 113 G HN 0.704 nan 8.290 nan 0.000 0.490 114 T N -1.116 113.414 114.554 -0.040 0.000 2.838 114 T HA 0.738 5.031 4.350 -0.095 0.000 0.292 114 T C 0.520 175.201 174.700 -0.032 0.000 1.113 114 T CA -0.219 61.852 62.100 -0.048 0.000 1.008 114 T CB 1.331 70.158 68.868 -0.067 0.000 1.259 114 T HN 0.748 nan 8.240 nan 0.000 0.520 115 T N -1.026 113.514 114.554 -0.023 0.000 2.766 115 T HA 0.333 4.626 4.350 -0.095 0.000 0.295 115 T C 1.133 175.841 174.700 0.012 0.000 1.024 115 T CA -0.340 61.757 62.100 -0.005 0.000 1.018 115 T CB 0.353 69.223 68.868 0.004 0.000 1.002 115 T HN 0.736 nan 8.240 nan 0.000 0.532 116 E N 0.578 120.792 120.200 0.023 0.000 2.130 116 E HA -0.137 4.156 4.350 -0.095 0.000 0.196 116 E C 2.391 179.037 176.600 0.076 0.000 0.998 116 E CA 1.373 57.797 56.400 0.040 0.000 0.806 116 E CB -0.496 29.224 29.700 0.033 0.000 0.738 116 E HN 0.789 nan 8.360 nan 0.000 0.459 117 A N 0.810 123.679 122.820 0.082 0.000 2.067 117 A HA -0.121 4.142 4.320 -0.095 0.000 0.219 117 A C 1.465 179.191 177.584 0.237 0.000 1.158 117 A CA 1.183 53.295 52.037 0.126 0.000 0.661 117 A CB -0.014 19.041 19.000 0.090 0.000 0.801 117 A HN 0.136 nan 8.150 nan 0.000 0.452 118 N N -0.896 117.891 118.700 0.145 0.000 2.204 118 N HA 0.262 4.945 4.740 -0.095 0.000 0.219 118 N C 1.220 176.667 175.510 -0.105 0.000 1.151 118 N CA 0.716 53.807 53.050 0.068 0.000 0.867 118 N CB 0.371 38.844 38.487 -0.024 0.000 1.043 118 N HN 0.385 nan 8.380 nan 0.000 0.516 119 A N 1.033 123.866 122.820 0.022 0.000 2.067 119 A HA -0.106 4.158 4.320 -0.095 0.000 0.219 119 A C 1.857 179.409 177.584 -0.053 0.000 1.158 119 A CA 0.605 52.625 52.037 -0.027 0.000 0.661 119 A CB -0.853 18.163 19.000 0.026 0.000 0.801 119 A HN 0.599 nan 8.150 nan 0.000 0.452 120 W N 1.170 122.465 121.300 -0.008 0.000 2.421 120 W HA -0.114 4.541 4.660 -0.008 0.000 0.270 120 W C 0.888 177.401 176.519 -0.010 0.000 1.233 120 W CA 1.267 58.606 57.345 -0.010 0.000 1.226 120 W CB -0.511 28.944 29.460 -0.010 0.000 1.121 120 W HN 0.510 nan 8.180 nan 0.000 0.579 121 K N 1.264 121.006 120.400 -1.097 0.000 2.726 121 K HA 0.264 4.528 4.320 -0.095 0.000 0.209 121 K C 1.106 177.394 176.600 -0.520 0.000 1.082 121 K CA 0.531 56.169 56.287 -1.081 0.000 1.081 121 K CB -0.063 31.362 32.500 -1.792 0.000 0.830 121 K HN -0.056 nan 8.250 nan 0.000 0.470 122 S N -0.681 114.825 115.700 -0.324 0.000 2.528 122 S HA 0.032 4.445 4.470 -0.095 0.000 0.219 122 S C 0.285 174.811 174.600 -0.123 0.000 0.985 122 S CA -0.080 58.011 58.200 -0.183 0.000 0.914 122 S CB -0.031 63.098 63.200 -0.117 0.000 0.776 122 S HN 0.207 nan 8.310 nan 0.000 0.526 123 T N 2.581 117.062 114.554 -0.121 0.000 2.906 123 T HA 0.536 4.829 4.350 -0.095 0.000 0.302 123 T C -0.685 173.977 174.700 -0.063 0.000 1.002 123 T CA -0.569 61.488 62.100 -0.071 0.000 0.988 123 T CB 1.330 70.164 68.868 -0.057 0.000 0.972 123 T HN 0.188 nan 8.240 nan 0.000 0.447 124 L N 2.893 124.107 121.223 -0.015 0.000 2.357 124 L HA 0.793 5.076 4.340 -0.095 0.000 0.273 124 L C -0.043 176.782 176.870 -0.074 0.000 1.080 124 L CA -0.987 53.852 54.840 -0.002 0.000 0.803 124 L CB 1.495 43.630 42.059 0.126 0.000 1.174 124 L HN 0.331 nan 8.230 nan 0.000 0.443 125 V N 1.649 121.383 119.914 -0.301 0.000 2.823 125 V HA 0.988 5.051 4.120 -0.095 0.000 0.312 125 V C -0.148 175.308 176.094 -1.063 0.000 1.072 125 V CA 0.175 62.129 62.300 -0.576 0.000 0.937 125 V CB 1.807 33.430 31.823 -0.332 0.000 1.013 125 V HN 0.887 nan 8.190 nan 0.000 0.430 126 G N 3.920 111.648 108.800 -1.787 0.000 2.650 126 G HA2 0.666 4.569 3.960 -0.095 0.000 0.310 126 G HA3 0.666 4.569 3.960 -0.095 0.000 0.310 126 G C -1.587 172.554 174.900 -1.266 0.000 1.270 126 G CA -0.116 44.073 45.100 -1.519 0.000 0.810 126 G HN 1.532 nan 8.290 nan 0.000 0.493 127 H N -1.535 117.213 119.070 -0.537 0.000 2.930 127 H HA 0.840 5.338 4.556 -0.096 0.000 0.371 127 H C -1.921 173.580 175.328 0.288 0.000 1.169 127 H CA -0.941 55.044 56.048 -0.106 0.000 1.157 127 H CB 2.812 32.535 29.762 -0.065 0.000 1.789 127 H HN 0.356 nan 8.280 nan 0.000 0.547 128 D N 0.977 121.670 120.400 0.488 0.000 2.857 128 D HA 0.371 4.954 4.640 -0.095 0.000 0.227 128 D C -0.886 175.554 176.300 0.234 0.000 1.192 128 D CA -0.417 53.792 54.000 0.349 0.000 0.857 128 D CB 2.877 43.949 40.800 0.453 0.000 1.645 128 D HN 0.655 nan 8.370 nan 0.000 0.482 129 T N 1.704 116.294 114.554 0.060 0.000 2.824 129 T HA 0.536 4.829 4.350 -0.095 0.000 0.282 129 T C -0.599 174.085 174.700 -0.026 0.000 0.993 129 T CA -0.392 61.786 62.100 0.131 0.000 0.967 129 T CB 0.574 69.535 68.868 0.155 0.000 0.960 129 T HN 0.076 nan 8.240 nan 0.000 0.441 130 F N 2.358 122.510 119.950 0.338 0.000 2.458 130 F HA 0.586 5.056 4.527 -0.095 0.000 0.336 130 F C 1.067 177.174 175.800 0.512 0.000 1.114 130 F CA -0.660 57.586 58.000 0.410 0.000 0.987 130 F CB 1.966 41.209 39.000 0.405 0.000 1.130 130 F HN 0.536 nan 8.300 nan 0.000 0.458 131 T N -1.250 113.691 114.554 0.644 0.000 2.907 131 T HA 0.412 4.705 4.350 -0.095 0.000 0.290 131 T C 0.396 175.261 174.700 0.275 0.000 1.066 131 T CA -1.004 61.400 62.100 0.506 0.000 1.012 131 T CB 2.168 71.208 68.868 0.286 0.000 1.184 131 T HN 0.564 nan 8.240 nan 0.000 0.522 132 K N -0.080 120.293 120.400 -0.046 0.000 2.400 132 K HA 0.242 4.505 4.320 -0.095 0.000 0.194 132 K C 0.563 177.177 176.600 0.024 0.000 1.033 132 K CA 0.188 56.282 56.287 -0.322 0.000 1.021 132 K CB 0.117 32.298 32.500 -0.531 0.000 0.808 132 K HN 0.604 nan 8.250 nan 0.000 0.505 133 V N -0.871 119.098 119.914 0.093 0.000 2.581 133 V HA 0.383 4.447 4.120 -0.095 0.000 0.303 133 V C -0.004 176.093 176.094 0.005 0.000 1.041 133 V CA -1.392 60.931 62.300 0.037 0.000 0.907 133 V CB 1.776 33.592 31.823 -0.012 0.000 0.994 133 V HN -0.060 nan 8.190 nan 0.000 0.442 134 K N 0.000 120.212 120.400 -0.313 0.000 2.780 134 K HA 0.000 4.263 4.320 -0.095 0.000 0.191 134 K CA 0.000 55.960 56.287 -0.545 0.000 0.838 134 K CB 0.000 32.059 32.500 -0.735 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543