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 2dfs_1_B DATA FIRST_RESID 10 DATA SEQUENCE AEFKEAFSLF DKDGDGTITT KELGTVMRSL GQNPTEAELQ DMINEVDADG DATA SEQUENCE NGTIDFPEFL TMMARKMKDT DSEEEIREAF RVFDKDGNGY ISAAELRHVM DATA SEQUENCE TNLGEKLTDE EVDEMIREAD IDGDGQVNYE EFVQMMTAK 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.257 177.584 -0.545 0.000 1.274 10 A CA 0.000 51.807 52.037 -0.383 0.000 0.836 10 A CB 0.000 18.855 19.000 -0.241 0.000 0.831 11 E N -0.287 119.650 120.200 -0.438 0.000 2.437 11 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 11 E C -0.886 175.568 176.600 -0.243 0.000 1.030 11 E CA 0.556 56.764 56.400 -0.321 0.000 0.934 11 E CB 0.141 29.653 29.700 -0.314 0.000 0.943 11 E HN 0.233 nan 8.360 nan 0.000 0.444 12 F N 2.035 122.125 119.950 0.233 0.000 2.730 12 F HA 0.289 4.816 4.527 -0.000 0.000 0.335 12 F C 0.928 176.800 175.800 0.120 0.000 1.212 12 F CA -1.101 57.009 58.000 0.184 0.000 1.016 12 F CB 1.715 40.787 39.000 0.121 0.000 1.290 12 F HN 0.650 nan 8.300 nan 0.000 0.495 13 K N 1.933 122.395 120.400 0.103 0.000 2.097 13 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 13 K C 1.450 177.957 176.600 -0.156 0.000 1.049 13 K CA 1.808 57.786 56.287 -0.514 0.000 0.933 13 K CB 0.204 32.437 32.500 -0.444 0.000 0.717 13 K HN 0.722 nan 8.250 nan 0.000 0.442 14 E N -0.235 119.961 120.200 -0.007 0.000 2.085 14 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 14 E C 1.911 178.541 176.600 0.049 0.000 0.994 14 E CA 1.154 57.551 56.400 -0.006 0.000 0.801 14 E CB -0.098 29.563 29.700 -0.065 0.000 0.743 14 E HN 0.426 nan 8.360 nan 0.000 0.453 15 A N 0.719 123.611 122.820 0.120 0.000 1.930 15 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 15 A C 1.930 179.660 177.584 0.244 0.000 1.175 15 A CA 0.828 52.981 52.037 0.194 0.000 0.627 15 A CB -0.698 18.461 19.000 0.264 0.000 0.815 15 A HN 0.302 nan 8.150 nan 0.000 0.443 16 F N 0.576 120.583 119.950 0.095 0.000 2.126 16 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 16 F C 2.627 178.478 175.800 0.085 0.000 1.096 16 F CA 1.815 59.868 58.000 0.087 0.000 1.255 16 F CB -0.090 38.851 39.000 -0.099 0.000 0.997 16 F HN 0.227 nan 8.300 nan 0.000 0.479 17 S N -0.333 115.446 115.700 0.131 0.000 2.555 17 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 17 S C 1.614 176.230 174.600 0.027 0.000 0.978 17 S CA 0.430 58.666 58.200 0.060 0.000 0.934 17 S CB -0.400 62.825 63.200 0.042 0.000 0.766 17 S HN 0.373 nan 8.310 nan 0.000 0.533 18 L N -0.502 120.771 121.223 0.084 0.000 2.607 18 L HA 0.376 4.716 4.340 -0.000 0.000 0.228 18 L C 0.663 177.525 176.870 -0.014 0.000 1.123 18 L CA 0.378 55.253 54.840 0.058 0.000 0.890 18 L CB 0.196 42.335 42.059 0.134 0.000 1.103 18 L HN 0.311 nan 8.230 nan 0.000 0.468 19 F N -2.098 117.732 119.950 -0.201 0.000 2.784 19 F HA 0.198 4.725 4.527 -0.000 0.000 0.316 19 F C 0.754 176.349 175.800 -0.343 0.000 1.026 19 F CA -0.692 57.151 58.000 -0.261 0.000 1.188 19 F CB 0.434 39.233 39.000 -0.335 0.000 0.999 19 F HN -0.159 nan 8.300 nan 0.000 0.605 20 D N 1.338 121.582 120.400 -0.260 0.000 2.349 20 D HA 0.081 4.721 4.640 -0.000 0.000 0.266 20 D C 0.640 176.882 176.300 -0.095 0.000 1.293 20 D CA 0.602 54.494 54.000 -0.179 0.000 0.926 20 D CB 0.867 41.596 40.800 -0.118 0.000 1.090 20 D HN 0.199 nan 8.370 nan 0.000 0.502 21 K N 2.028 122.374 120.400 -0.090 0.000 2.172 21 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 21 K C 1.328 177.900 176.600 -0.046 0.000 1.040 21 K CA 0.449 56.688 56.287 -0.081 0.000 0.974 21 K CB 0.203 32.638 32.500 -0.108 0.000 0.857 21 K HN 0.267 nan 8.250 nan 0.000 0.464 22 D N 0.420 120.798 120.400 -0.036 0.000 2.221 22 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 22 D C 1.267 177.567 176.300 0.001 0.000 0.982 22 D CA 1.409 55.399 54.000 -0.017 0.000 0.857 22 D CB -0.498 40.293 40.800 -0.014 0.000 0.934 22 D HN 0.431 nan 8.370 nan 0.000 0.475 23 G N 0.961 109.768 108.800 0.012 0.000 2.148 23 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.254 23 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.254 23 G C 0.667 175.594 174.900 0.046 0.000 0.981 23 G CA 0.779 45.896 45.100 0.030 0.000 0.670 23 G HN 0.490 nan 8.290 nan 0.000 0.528 24 D N -0.496 119.934 120.400 0.049 0.000 2.117 24 D HA 0.256 4.896 4.640 -0.000 0.000 0.197 24 D C 2.240 178.597 176.300 0.095 0.000 0.987 24 D CA 3.005 57.041 54.000 0.060 0.000 0.829 24 D CB -0.388 40.441 40.800 0.049 0.000 0.961 24 D HN 1.521 nan 8.370 nan 0.000 0.460 25 G N -1.020 107.865 108.800 0.141 0.000 2.231 25 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 25 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 25 G C 0.448 175.561 174.900 0.354 0.000 0.996 25 G CA 0.500 45.736 45.100 0.226 0.000 0.645 25 G HN 0.797 nan 8.290 nan 0.000 0.498 26 T N -0.633 114.074 114.554 0.254 0.000 2.908 26 T HA 0.772 5.122 4.350 -0.000 0.000 0.290 26 T C 0.049 174.831 174.700 0.138 0.000 1.034 26 T CA -0.261 62.007 62.100 0.280 0.000 1.010 26 T CB 2.461 71.440 68.868 0.185 0.000 1.068 26 T HN 1.399 nan 8.240 nan 0.000 0.481 27 I N -0.313 120.323 120.570 0.110 0.000 2.797 27 I HA 0.685 4.855 4.170 -0.000 0.000 0.307 27 I C 0.205 176.334 176.117 0.019 0.000 1.033 27 I CA -1.106 60.173 61.300 -0.036 0.000 1.071 27 I CB 2.215 40.089 38.000 -0.210 0.000 1.255 27 I HN 0.850 nan 8.210 nan 0.000 0.445 28 T N 0.495 115.051 114.554 0.002 0.000 2.940 28 T HA 0.057 4.407 4.350 -0.000 0.000 0.309 28 T C 1.437 176.141 174.700 0.006 0.000 1.056 28 T CA 0.114 62.220 62.100 0.010 0.000 1.137 28 T CB 0.579 69.448 68.868 0.002 0.000 0.976 28 T HN 0.880 nan 8.240 nan 0.000 0.547 29 T N -0.044 114.518 114.554 0.012 0.000 2.803 29 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 29 T C 1.576 176.272 174.700 -0.007 0.000 1.052 29 T CA 0.531 62.635 62.100 0.006 0.000 1.136 29 T CB -0.249 68.627 68.868 0.013 0.000 0.864 29 T HN 0.474 nan 8.240 nan 0.000 0.467 30 K N 1.325 121.724 120.400 -0.002 0.000 2.439 30 K HA 0.122 4.442 4.320 -0.000 0.000 0.197 30 K C 1.726 178.326 176.600 0.001 0.000 1.041 30 K CA 0.512 56.798 56.287 -0.002 0.000 0.970 30 K CB -0.077 32.424 32.500 0.001 0.000 0.773 30 K HN 0.623 nan 8.250 nan 0.000 0.479 31 E N 0.293 120.493 120.200 0.001 0.000 2.465 31 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 31 E C 1.299 177.866 176.600 -0.055 0.000 1.053 31 E CA -0.184 56.234 56.400 0.029 0.000 0.869 31 E CB 0.057 29.814 29.700 0.095 0.000 0.977 31 E HN 0.000 nan 8.360 nan 0.000 0.483 32 L N 0.677 121.840 121.223 -0.099 0.000 2.042 32 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 32 L C 2.108 178.885 176.870 -0.155 0.000 1.076 32 L CA 2.049 56.777 54.840 -0.187 0.000 0.749 32 L CB -0.646 41.344 42.059 -0.116 0.000 0.893 32 L HN 0.121 nan 8.230 nan 0.000 0.432 33 G N -2.116 106.643 108.800 -0.067 0.000 2.422 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 33 G C 1.439 176.320 174.900 -0.031 0.000 1.140 33 G CA 1.076 46.155 45.100 -0.035 0.000 0.775 33 G HN 0.509 nan 8.290 nan 0.000 0.545 34 T N -0.903 113.643 114.554 -0.013 0.000 2.904 34 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 34 T C 2.238 176.842 174.700 -0.160 0.000 1.059 34 T CA 0.915 63.042 62.100 0.044 0.000 1.137 34 T CB -0.292 68.720 68.868 0.240 0.000 0.879 34 T HN -0.004 nan 8.240 nan 0.000 0.467 35 V N 1.465 121.090 119.914 -0.482 0.000 2.343 35 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 35 V C 2.571 178.502 176.094 -0.271 0.000 1.051 35 V CA 1.782 63.589 62.300 -0.821 0.000 1.036 35 V CB -0.586 30.644 31.823 -0.989 0.000 0.654 35 V HN 0.483 nan 8.190 nan 0.000 0.451 36 M N -0.739 118.800 119.600 -0.102 0.000 2.108 36 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 36 M C 2.065 178.397 176.300 0.055 0.000 1.066 36 M CA 1.894 57.245 55.300 0.085 0.000 1.107 36 M CB -0.380 32.269 32.600 0.081 0.000 1.356 36 M HN 0.178 nan 8.290 nan 0.000 0.406 37 R N -1.066 119.442 120.500 0.013 0.000 2.320 37 R HA 0.084 4.424 4.340 -0.000 0.000 0.211 37 R C 1.838 178.171 176.300 0.056 0.000 0.931 37 R CA 0.207 56.329 56.100 0.037 0.000 1.071 37 R CB 0.035 30.356 30.300 0.034 0.000 1.025 37 R HN 0.195 nan 8.270 nan 0.000 0.495 38 S N -0.111 115.609 115.700 0.034 0.000 2.506 38 S HA 0.097 4.567 4.470 -0.000 0.000 0.219 38 S C 1.463 176.141 174.600 0.130 0.000 1.031 38 S CA -0.140 58.112 58.200 0.085 0.000 0.911 38 S CB 0.292 63.523 63.200 0.053 0.000 0.812 38 S HN 0.167 nan 8.310 nan 0.000 0.497 39 L N 0.905 122.219 121.223 0.152 0.000 2.023 39 L HA 0.290 4.630 4.340 -0.000 0.000 0.205 39 L C 1.663 178.666 176.870 0.221 0.000 1.073 39 L CA 2.083 57.081 54.840 0.263 0.000 0.745 39 L CB -0.307 41.892 42.059 0.235 0.000 0.900 39 L HN 0.495 nan 8.230 nan 0.000 0.435 40 G N -3.524 105.355 108.800 0.132 0.000 3.768 40 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.109 40 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.109 40 G C -0.664 174.274 174.900 0.063 0.000 1.126 40 G CA -0.290 44.868 45.100 0.096 0.000 1.143 40 G HN 0.147 nan 8.290 nan 0.000 0.407 41 Q N 1.173 121.002 119.800 0.048 0.000 3.102 41 Q HA -0.086 4.254 4.340 -0.000 0.000 0.402 41 Q C -0.253 175.766 176.000 0.031 0.000 1.186 41 Q CA 0.944 56.768 55.803 0.035 0.000 1.124 41 Q CB 0.227 28.987 28.738 0.037 0.000 1.200 41 Q HN 0.489 nan 8.270 nan 0.000 0.517 42 N N 3.181 121.893 118.700 0.020 0.000 2.451 42 N HA 0.144 4.883 4.740 -0.000 0.000 0.264 42 N C -2.327 173.190 175.510 0.011 0.000 1.167 42 N CA -0.723 52.335 53.050 0.014 0.000 0.898 42 N CB 0.085 38.575 38.487 0.005 0.000 1.176 42 N HN 0.460 nan 8.380 nan 0.000 0.507 43 P HA -0.033 nan 4.420 nan 0.000 0.269 43 P C 0.620 177.925 177.300 0.008 0.000 1.217 43 P CA 0.201 63.309 63.100 0.013 0.000 0.783 43 P CB 0.413 32.125 31.700 0.020 0.000 0.898 44 T N -1.264 113.294 114.554 0.006 0.000 2.748 44 T HA 0.059 4.409 4.350 -0.000 0.000 0.304 44 T C 1.226 175.930 174.700 0.005 0.000 1.041 44 T CA -0.327 61.775 62.100 0.004 0.000 1.033 44 T CB 0.434 69.304 68.868 0.004 0.000 0.995 44 T HN 0.322 nan 8.240 nan 0.000 0.536 45 E N 0.525 120.727 120.200 0.004 0.000 2.107 45 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 45 E C 2.473 179.076 176.600 0.005 0.000 0.982 45 E CA 1.290 57.692 56.400 0.004 0.000 0.809 45 E CB -0.953 28.749 29.700 0.003 0.000 0.756 45 E HN 0.801 nan 8.360 nan 0.000 0.459 46 A N 1.451 124.274 122.820 0.005 0.000 1.865 46 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 46 A C 2.095 179.684 177.584 0.008 0.000 1.191 46 A CA 1.989 54.029 52.037 0.006 0.000 0.623 46 A CB -0.628 18.375 19.000 0.006 0.000 0.826 46 A HN 0.216 nan 8.150 nan 0.000 0.444 47 E N -0.792 119.413 120.200 0.008 0.000 2.085 47 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 47 E C 1.923 178.530 176.600 0.013 0.000 0.994 47 E CA 1.288 57.694 56.400 0.010 0.000 0.801 47 E CB -0.286 29.420 29.700 0.011 0.000 0.743 47 E HN 0.525 nan 8.360 nan 0.000 0.453 48 L N 0.876 122.107 121.223 0.012 0.000 2.042 48 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 48 L C 1.986 178.862 176.870 0.011 0.000 1.076 48 L CA 1.736 56.583 54.840 0.013 0.000 0.749 48 L CB -0.212 41.852 42.059 0.007 0.000 0.893 48 L HN 0.045 nan 8.230 nan 0.000 0.432 49 Q N -0.271 119.534 119.800 0.009 0.000 2.079 49 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 49 Q C 2.009 178.015 176.000 0.009 0.000 0.974 49 Q CA 1.651 57.459 55.803 0.008 0.000 0.840 49 Q CB -0.625 28.117 28.738 0.006 0.000 0.898 49 Q HN 0.569 nan 8.270 nan 0.000 0.430 50 D N 0.275 120.681 120.400 0.009 0.000 2.104 50 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 50 D C 1.987 178.293 176.300 0.011 0.000 0.994 50 D CA 1.086 55.091 54.000 0.009 0.000 0.830 50 D CB -0.197 40.608 40.800 0.008 0.000 0.959 50 D HN 0.244 nan 8.370 nan 0.000 0.452 51 M N 0.032 119.641 119.600 0.014 0.000 2.108 51 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 51 M C 2.327 178.640 176.300 0.021 0.000 1.066 51 M CA 1.178 56.490 55.300 0.019 0.000 1.107 51 M CB -0.229 32.388 32.600 0.029 0.000 1.356 51 M HN 0.008 nan 8.290 nan 0.000 0.406 52 I N -0.230 120.351 120.570 0.020 0.000 2.252 52 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 52 I C 1.892 178.018 176.117 0.014 0.000 1.102 52 I CA 1.431 62.742 61.300 0.018 0.000 1.385 52 I CB -0.570 37.439 38.000 0.015 0.000 1.064 52 I HN 0.393 nan 8.210 nan 0.000 0.414 53 N N 0.639 119.346 118.700 0.011 0.000 2.459 53 N HA -0.174 4.566 4.740 -0.000 0.000 0.181 53 N C 1.407 176.922 175.510 0.008 0.000 1.046 53 N CA 0.504 53.559 53.050 0.009 0.000 0.904 53 N CB 0.189 38.681 38.487 0.007 0.000 0.964 53 N HN 0.453 nan 8.380 nan 0.000 0.444 54 E N -0.564 119.641 120.200 0.008 0.000 2.476 54 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 54 E C -0.090 176.512 176.600 0.005 0.000 1.064 54 E CA -0.051 56.352 56.400 0.005 0.000 0.866 54 E CB 0.522 30.224 29.700 0.004 0.000 0.952 54 E HN -0.015 nan 8.360 nan 0.000 0.492 55 V N 2.397 122.315 119.914 0.007 0.000 2.715 55 V HA 0.080 4.200 4.120 -0.000 0.000 0.310 55 V C -0.613 175.486 176.094 0.008 0.000 1.054 55 V CA -0.942 61.362 62.300 0.007 0.000 0.928 55 V CB 1.817 33.647 31.823 0.010 0.000 1.007 55 V HN 0.283 nan 8.190 nan 0.000 0.437 56 D N 5.086 125.490 120.400 0.007 0.000 2.948 56 D HA 0.055 4.695 4.640 -0.000 0.000 0.241 56 D C 0.787 177.093 176.300 0.011 0.000 1.198 56 D CA 0.428 54.432 54.000 0.008 0.000 0.926 56 D CB 0.517 41.320 40.800 0.006 0.000 1.151 56 D HN 0.589 nan 8.370 nan 0.000 0.441 57 A N 0.480 123.308 122.820 0.013 0.000 2.359 57 A HA -0.073 4.247 4.320 -0.000 0.000 0.240 57 A C 1.704 179.297 177.584 0.016 0.000 1.306 57 A CA -0.251 51.797 52.037 0.018 0.000 0.898 57 A CB -0.275 18.738 19.000 0.022 0.000 0.956 57 A HN 0.257 nan 8.150 nan 0.000 0.497 58 D N 1.063 121.470 120.400 0.012 0.000 2.160 58 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 58 D C 1.684 177.990 176.300 0.011 0.000 1.003 58 D CA 2.104 56.110 54.000 0.010 0.000 0.846 58 D CB -0.077 40.728 40.800 0.009 0.000 0.949 58 D HN 0.390 nan 8.370 nan 0.000 0.446 59 G N -0.374 108.433 108.800 0.012 0.000 3.088 59 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 59 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 59 G C 0.354 175.263 174.900 0.016 0.000 1.159 59 G CA -0.347 44.761 45.100 0.012 0.000 0.760 59 G HN 0.115 nan 8.290 nan 0.000 0.550 60 N N 0.828 119.540 118.700 0.019 0.000 2.442 60 N HA 0.331 5.071 4.740 -0.000 0.000 0.265 60 N C 1.443 176.967 175.510 0.024 0.000 1.138 60 N CA 0.367 53.431 53.050 0.024 0.000 0.956 60 N CB 1.596 40.100 38.487 0.030 0.000 1.067 60 N HN 0.036 nan 8.380 nan 0.000 0.474 61 G N 0.849 109.664 108.800 0.025 0.000 2.494 61 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 61 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 61 G C 0.335 175.252 174.900 0.029 0.000 1.140 61 G CA 0.659 45.773 45.100 0.023 0.000 0.801 61 G HN 0.603 nan 8.290 nan 0.000 0.536 62 T N -1.669 112.911 114.554 0.042 0.000 2.865 62 T HA 0.661 5.011 4.350 -0.000 0.000 0.294 62 T C -0.671 174.079 174.700 0.083 0.000 1.119 62 T CA -0.937 61.199 62.100 0.060 0.000 1.007 62 T CB 2.235 71.144 68.868 0.068 0.000 1.225 62 T HN 0.473 nan 8.240 nan 0.000 0.515 63 I N -0.863 119.783 120.570 0.126 0.000 2.545 63 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 63 I C -1.076 175.216 176.117 0.292 0.000 1.040 63 I CA -0.954 60.446 61.300 0.168 0.000 1.068 63 I CB 1.975 40.068 38.000 0.154 0.000 1.251 63 I HN 0.581 nan 8.210 nan 0.000 0.424 64 D N 3.126 123.659 120.400 0.222 0.000 2.387 64 D HA 0.214 4.854 4.640 -0.000 0.000 0.251 64 D C 0.490 176.810 176.300 0.033 0.000 1.141 64 D CA -0.380 53.745 54.000 0.208 0.000 0.987 64 D CB 1.089 41.956 40.800 0.111 0.000 1.116 64 D HN 0.515 nan 8.370 nan 0.000 0.491 65 F N 1.780 121.386 119.950 -0.573 0.000 2.102 65 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 65 F C -1.170 174.448 175.800 -0.303 0.000 1.105 65 F CA 0.806 58.316 58.000 -0.816 0.000 1.239 65 F CB -1.380 37.026 39.000 -0.990 0.000 0.991 65 F HN 0.379 nan 8.300 nan 0.000 0.474 66 P HA -0.252 nan 4.420 nan 0.000 0.217 66 P C 1.773 178.962 177.300 -0.185 0.000 1.158 66 P CA 2.226 65.181 63.100 -0.243 0.000 0.887 66 P CB -0.198 31.440 31.700 -0.104 0.000 0.792 67 E N -1.252 118.903 120.200 -0.074 0.000 2.051 67 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 67 E C 1.904 178.517 176.600 0.021 0.000 0.991 67 E CA 1.111 57.504 56.400 -0.011 0.000 0.799 67 E CB -0.824 28.904 29.700 0.046 0.000 0.748 67 E HN 0.110 nan 8.360 nan 0.000 0.449 68 F N 1.892 121.757 119.950 -0.142 0.000 2.126 68 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 68 F C 2.173 177.836 175.800 -0.228 0.000 1.096 68 F CA 1.088 59.013 58.000 -0.125 0.000 1.255 68 F CB -0.704 38.277 39.000 -0.031 0.000 0.997 68 F HN -0.013 nan 8.300 nan 0.000 0.479 69 L N 0.023 120.913 121.223 -0.554 0.000 2.012 69 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 69 L C 2.621 179.288 176.870 -0.338 0.000 1.073 69 L CA 2.105 56.574 54.840 -0.618 0.000 0.748 69 L CB -1.478 40.188 42.059 -0.655 0.000 0.891 69 L HN 0.325 nan 8.230 nan 0.000 0.431 70 T N -3.012 111.410 114.554 -0.219 0.000 2.746 70 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 70 T C 1.914 176.558 174.700 -0.093 0.000 1.039 70 T CA 0.965 62.984 62.100 -0.135 0.000 1.142 70 T CB -0.174 68.639 68.868 -0.091 0.000 0.866 70 T HN 0.028 nan 8.240 nan 0.000 0.444 71 M N 1.839 121.407 119.600 -0.054 0.000 2.117 71 M HA 0.090 4.570 4.480 -0.000 0.000 0.262 71 M C 2.602 178.883 176.300 -0.031 0.000 1.065 71 M CA 1.794 57.089 55.300 -0.009 0.000 1.114 71 M CB -1.257 31.383 32.600 0.067 0.000 1.361 71 M HN 0.611 nan 8.290 nan 0.000 0.408 72 M N -0.549 119.000 119.600 -0.085 0.000 2.159 72 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 72 M C 2.128 178.355 176.300 -0.121 0.000 1.063 72 M CA 2.068 57.298 55.300 -0.117 0.000 1.110 72 M CB -0.660 31.797 32.600 -0.237 0.000 1.374 72 M HN 0.069 nan 8.290 nan 0.000 0.411 73 A N 1.381 124.116 122.820 -0.142 0.000 1.898 73 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 73 A C 2.432 179.969 177.584 -0.077 0.000 1.181 73 A CA 1.780 53.748 52.037 -0.116 0.000 0.620 73 A CB -0.893 18.030 19.000 -0.127 0.000 0.819 73 A HN 0.689 nan 8.150 nan 0.000 0.442 74 R N -0.511 119.951 120.500 -0.064 0.000 2.096 74 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 74 R C 0.591 176.872 176.300 -0.033 0.000 1.127 74 R CA 1.524 57.599 56.100 -0.043 0.000 0.968 74 R CB -0.064 30.216 30.300 -0.033 0.000 0.861 74 R HN 0.196 nan 8.270 nan 0.000 0.440 75 K N 0.848 121.229 120.400 -0.032 0.000 2.455 75 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 75 K C 1.629 178.214 176.600 -0.026 0.000 1.027 75 K CA 0.056 56.331 56.287 -0.020 0.000 1.113 75 K CB 0.553 33.049 32.500 -0.006 0.000 0.850 75 K HN 0.390 nan 8.250 nan 0.000 0.503 76 M N -0.881 118.695 119.600 -0.041 0.000 2.106 76 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 76 M C 2.050 178.330 176.300 -0.033 0.000 1.068 76 M CA 1.790 57.061 55.300 -0.048 0.000 1.100 76 M CB -0.438 32.124 32.600 -0.062 0.000 1.351 76 M HN -0.116 nan 8.290 nan 0.000 0.404 77 K N 0.625 121.009 120.400 -0.026 0.000 2.057 77 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 77 K C 1.345 177.938 176.600 -0.011 0.000 1.049 77 K CA 2.129 58.405 56.287 -0.018 0.000 0.931 77 K CB -0.083 32.408 32.500 -0.015 0.000 0.714 77 K HN 0.433 nan 8.250 nan 0.000 0.440 78 D N -0.204 120.191 120.400 -0.009 0.000 2.123 78 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 78 D C 1.998 178.297 176.300 -0.002 0.000 0.976 78 D CA 1.875 55.874 54.000 -0.003 0.000 0.831 78 D CB -0.686 40.114 40.800 -0.000 0.000 0.974 78 D HN 0.438 nan 8.370 nan 0.000 0.469 79 T N -0.684 113.867 114.554 -0.004 0.000 2.777 79 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 79 T C 1.469 176.166 174.700 -0.006 0.000 1.040 79 T CA 1.163 63.262 62.100 -0.001 0.000 1.141 79 T CB -0.318 68.549 68.868 -0.001 0.000 0.868 79 T HN -0.141 nan 8.240 nan 0.000 0.444 80 D N 1.144 121.536 120.400 -0.014 0.000 2.178 80 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 80 D C 2.278 178.575 176.300 -0.005 0.000 0.980 80 D CA 1.040 55.031 54.000 -0.014 0.000 0.842 80 D CB -0.650 40.138 40.800 -0.020 0.000 0.948 80 D HN 0.421 nan 8.370 nan 0.000 0.472 81 S N -0.063 115.636 115.700 -0.003 0.000 2.469 81 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 81 S C 0.984 175.586 174.600 0.003 0.000 0.998 81 S CA 0.706 58.908 58.200 0.002 0.000 0.957 81 S CB 0.012 63.215 63.200 0.005 0.000 0.764 81 S HN 0.103 nan 8.310 nan 0.000 0.514 82 E N 1.353 121.554 120.200 0.002 0.000 2.349 82 E HA 0.090 4.440 4.350 -0.000 0.000 0.201 82 E C 0.355 176.958 176.600 0.004 0.000 1.087 82 E CA 0.082 56.483 56.400 0.002 0.000 1.128 82 E CB -0.190 29.513 29.700 0.005 0.000 1.188 82 E HN 0.837 nan 8.360 nan 0.000 0.445 83 E N -0.557 119.645 120.200 0.004 0.000 2.945 83 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 83 E C 1.036 177.640 176.600 0.007 0.000 0.965 83 E CA -0.127 56.277 56.400 0.006 0.000 1.270 83 E CB 0.175 29.882 29.700 0.011 0.000 1.045 83 E HN -0.064 nan 8.360 nan 0.000 0.474 84 E N 2.197 122.401 120.200 0.007 0.000 2.046 84 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 84 E C 1.044 177.651 176.600 0.013 0.000 0.982 84 E CA 0.496 56.903 56.400 0.010 0.000 0.800 84 E CB -0.114 29.593 29.700 0.013 0.000 0.756 84 E HN 0.537 nan 8.360 nan 0.000 0.449 85 I N 0.623 121.198 120.570 0.008 0.000 2.775 85 I HA -0.009 4.161 4.170 -0.000 0.000 0.290 85 I C 1.415 177.536 176.117 0.006 0.000 1.203 85 I CA 0.318 61.622 61.300 0.007 0.000 1.433 85 I CB 0.626 38.618 38.000 -0.013 0.000 1.354 85 I HN 0.009 nan 8.210 nan 0.000 0.579 86 R N 3.221 123.729 120.500 0.014 0.000 2.568 86 R HA 0.284 4.624 4.340 -0.000 0.000 0.254 86 R C -0.249 176.062 176.300 0.018 0.000 0.925 86 R CA -0.200 55.909 56.100 0.015 0.000 1.025 86 R CB 0.252 30.564 30.300 0.020 0.000 1.428 86 R HN 0.825 nan 8.270 nan 0.000 0.573 87 E N 1.363 121.579 120.200 0.027 0.000 2.393 87 E HA 0.694 5.044 4.350 -0.000 0.000 0.265 87 E C -1.476 175.130 176.600 0.009 0.000 0.941 87 E CA -1.159 55.267 56.400 0.044 0.000 0.801 87 E CB 2.077 31.830 29.700 0.088 0.000 1.313 87 E HN 0.125 nan 8.360 nan 0.000 0.435 88 A N 1.378 124.210 122.820 0.020 0.000 2.579 88 A HA 0.468 4.788 4.320 -0.000 0.000 0.288 88 A C -0.948 176.620 177.584 -0.027 0.000 1.079 88 A CA -0.953 51.020 52.037 -0.107 0.000 0.889 88 A CB -0.469 18.481 19.000 -0.083 0.000 1.439 88 A HN 0.537 nan 8.150 nan 0.000 0.399 89 F N 1.402 121.404 119.950 0.087 0.000 2.378 89 F HA 0.843 5.370 4.527 -0.000 0.000 0.319 89 F C 0.732 176.584 175.800 0.087 0.000 1.155 89 F CA -0.803 57.262 58.000 0.108 0.000 1.157 89 F CB 0.589 39.641 39.000 0.087 0.000 1.252 89 F HN 0.468 nan 8.300 nan 0.000 0.550 90 R N -0.012 120.687 120.500 0.333 0.000 2.893 90 R HA 0.650 4.990 4.340 -0.000 0.000 0.159 90 R C 0.013 176.495 176.300 0.303 0.000 1.366 90 R CA -0.295 55.949 56.100 0.241 0.000 0.929 90 R CB -0.253 30.075 30.300 0.046 0.000 1.796 90 R HN 0.825 nan 8.270 nan 0.000 0.464 91 V N -0.968 119.051 119.914 0.175 0.000 2.807 91 V HA -0.130 3.990 4.120 -0.000 0.000 0.988 91 V C -0.197 175.793 176.094 -0.175 0.000 2.868 91 V CA 0.314 62.647 62.300 0.054 0.000 4.198 91 V CB -1.166 30.713 31.823 0.093 0.000 1.007 91 V HN 0.408 nan 8.190 nan 0.000 1.110 92 F N 1.305 121.224 119.950 -0.052 0.000 2.242 92 F HA 0.438 4.965 4.527 -0.000 0.000 0.179 92 F C 1.259 177.038 175.800 -0.035 0.000 0.642 92 F CA 1.372 59.327 58.000 -0.076 0.000 1.073 92 F CB -0.289 38.620 39.000 -0.151 0.000 2.263 92 F HN 0.302 nan 8.300 nan 0.000 0.702 93 D N 0.898 121.378 120.400 0.133 0.000 5.634 93 D HA -0.188 4.452 4.640 -0.000 0.000 0.182 93 D C 0.259 176.624 176.300 0.109 0.000 1.159 93 D CA 0.558 54.648 54.000 0.150 0.000 0.915 93 D CB 0.070 41.036 40.800 0.276 0.000 1.209 93 D HN 0.313 nan 8.370 nan 0.000 0.675 94 K N 2.386 122.826 120.400 0.067 0.000 2.391 94 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 94 K C 1.090 177.718 176.600 0.047 0.000 1.087 94 K CA 0.015 56.328 56.287 0.042 0.000 1.012 94 K CB 0.395 32.898 32.500 0.005 0.000 0.925 94 K HN 0.459 nan 8.250 nan 0.000 0.547 95 D N 1.055 121.491 120.400 0.060 0.000 2.144 95 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 95 D C 1.002 177.346 176.300 0.072 0.000 0.984 95 D CA 1.491 55.528 54.000 0.062 0.000 0.834 95 D CB 0.179 41.021 40.800 0.070 0.000 0.955 95 D HN 0.352 nan 8.370 nan 0.000 0.465 96 G N 1.464 110.324 108.800 0.099 0.000 2.171 96 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.238 96 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.238 96 G C 0.698 175.654 174.900 0.094 0.000 1.039 96 G CA 0.163 45.322 45.100 0.098 0.000 0.759 96 G HN 0.128 nan 8.290 nan 0.000 0.501 97 N N 0.539 119.321 118.700 0.136 0.000 2.309 97 N HA 0.076 4.816 4.740 -0.000 0.000 0.182 97 N C 2.168 177.760 175.510 0.136 0.000 1.018 97 N CA 2.041 55.203 53.050 0.186 0.000 0.876 97 N CB -0.252 38.386 38.487 0.252 0.000 0.972 97 N HN 1.698 nan 8.380 nan 0.000 0.434 98 G N -0.810 107.984 108.800 -0.009 0.000 2.157 98 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 98 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 98 G C -0.406 174.036 174.900 -0.762 0.000 0.979 98 G CA 0.167 45.002 45.100 -0.443 0.000 0.650 98 G HN 0.351 nan 8.290 nan 0.000 0.529 99 Y N 0.114 120.495 120.300 0.134 0.000 2.524 99 Y HA 0.747 5.297 4.550 0.000 0.000 0.344 99 Y C 0.695 176.770 175.900 0.293 0.000 1.012 99 Y CA -0.830 57.375 58.100 0.175 0.000 1.068 99 Y CB 1.621 40.127 38.460 0.078 0.000 1.249 99 Y HN 0.406 nan 8.280 nan 0.000 0.468 100 I N -0.947 119.827 120.570 0.339 0.000 2.802 100 I HA 0.639 4.809 4.170 -0.000 0.000 0.298 100 I C -0.470 175.715 176.117 0.114 0.000 1.176 100 I CA -1.188 60.224 61.300 0.187 0.000 1.025 100 I CB 2.263 40.294 38.000 0.051 0.000 1.243 100 I HN 0.552 nan 8.210 nan 0.000 0.424 101 S N 3.471 119.217 115.700 0.076 0.000 2.568 101 S HA 0.356 4.826 4.470 -0.000 0.000 0.282 101 S C 1.249 175.839 174.600 -0.017 0.000 1.338 101 S CA 0.007 58.227 58.200 0.034 0.000 1.045 101 S CB 1.578 64.797 63.200 0.032 0.000 0.873 101 S HN 1.027 nan 8.310 nan 0.000 0.516 102 A N 3.032 125.830 122.820 -0.038 0.000 1.972 102 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 102 A C 2.383 179.942 177.584 -0.043 0.000 1.169 102 A CA 1.685 53.678 52.037 -0.075 0.000 0.635 102 A CB -1.551 17.408 19.000 -0.067 0.000 0.810 102 A HN 1.362 nan 8.150 nan 0.000 0.446 103 A N -0.036 122.779 122.820 -0.009 0.000 1.877 103 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 103 A C 1.929 179.537 177.584 0.041 0.000 1.186 103 A CA 1.731 53.779 52.037 0.019 0.000 0.620 103 A CB -0.556 18.458 19.000 0.024 0.000 0.822 103 A HN 0.628 nan 8.150 nan 0.000 0.443 104 E N -0.804 119.412 120.200 0.027 0.000 2.077 104 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 104 E C 1.962 178.524 176.600 -0.063 0.000 0.989 104 E CA 1.165 57.589 56.400 0.040 0.000 0.800 104 E CB -0.263 29.490 29.700 0.089 0.000 0.746 104 E HN 0.493 nan 8.360 nan 0.000 0.452 105 L N 1.429 122.577 121.223 -0.125 0.000 2.017 105 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 105 L C 2.342 179.147 176.870 -0.108 0.000 1.073 105 L CA 1.819 56.545 54.840 -0.190 0.000 0.745 105 L CB -0.334 41.602 42.059 -0.205 0.000 0.894 105 L HN -0.073 nan 8.230 nan 0.000 0.432 106 R N -1.737 118.735 120.500 -0.046 0.000 2.081 106 R HA -0.250 4.090 4.340 -0.000 0.000 0.235 106 R C 2.465 178.772 176.300 0.013 0.000 1.131 106 R CA 1.775 57.869 56.100 -0.009 0.000 0.960 106 R CB -0.470 29.832 30.300 0.003 0.000 0.856 106 R HN 0.653 nan 8.270 nan 0.000 0.436 107 H N -0.444 118.602 119.070 -0.040 0.000 2.319 107 H HA -0.120 4.436 4.556 0.000 0.000 0.299 107 H C 1.962 177.278 175.328 -0.020 0.000 1.092 107 H CA 1.999 58.043 56.048 -0.008 0.000 1.302 107 H CB -0.115 29.669 29.762 0.038 0.000 1.373 107 H HN 0.110 nan 8.280 nan 0.000 0.497 108 V N 0.315 120.284 119.914 0.091 0.000 2.343 108 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 108 V C 2.128 178.181 176.094 -0.068 0.000 1.051 108 V CA 2.191 64.468 62.300 -0.038 0.000 1.036 108 V CB -0.390 31.126 31.823 -0.511 0.000 0.654 108 V HN 0.574 nan 8.190 nan 0.000 0.451 109 M N 0.229 119.783 119.600 -0.077 0.000 2.132 109 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 109 M C 2.106 178.378 176.300 -0.046 0.000 1.065 109 M CA 2.451 57.723 55.300 -0.047 0.000 1.122 109 M CB -0.510 32.079 32.600 -0.018 0.000 1.365 109 M HN 0.653 nan 8.290 nan 0.000 0.411 110 T N -3.436 111.079 114.554 -0.065 0.000 3.015 110 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 110 T C 1.505 176.137 174.700 -0.114 0.000 1.057 110 T CA 0.343 62.400 62.100 -0.071 0.000 1.066 110 T CB -0.145 68.688 68.868 -0.058 0.000 0.959 110 T HN 0.245 nan 8.240 nan 0.000 0.488 111 N N 0.642 119.219 118.700 -0.206 0.000 2.349 111 N HA 0.179 4.919 4.740 -0.000 0.000 0.180 111 N C 0.588 176.009 175.510 -0.148 0.000 1.024 111 N CA 0.163 53.048 53.050 -0.274 0.000 0.869 111 N CB 0.058 38.105 38.487 -0.734 0.000 1.022 111 N HN 0.380 nan 8.380 nan 0.000 0.433 112 L N 0.423 121.588 121.223 -0.096 0.000 2.475 112 L HA 0.253 4.593 4.340 -0.000 0.000 0.253 112 L C 1.807 178.676 176.870 -0.001 0.000 1.198 112 L CA 0.099 54.941 54.840 0.002 0.000 0.814 112 L CB 0.265 42.380 42.059 0.094 0.000 1.134 112 L HN 0.325 nan 8.230 nan 0.000 0.478 113 G N 1.080 109.891 108.800 0.018 0.000 2.672 113 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.324 113 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.324 113 G C 0.383 175.283 174.900 -0.000 0.000 1.286 113 G CA 0.532 45.639 45.100 0.011 0.000 1.004 113 G HN 0.786 nan 8.290 nan 0.000 0.548 114 E N 1.647 121.845 120.200 -0.003 0.000 2.349 114 E HA 0.274 4.624 4.350 -0.000 0.000 0.201 114 E C -0.159 176.434 176.600 -0.011 0.000 1.087 114 E CA -0.055 56.341 56.400 -0.006 0.000 1.128 114 E CB -0.119 29.579 29.700 -0.004 0.000 1.188 114 E HN 0.487 nan 8.360 nan 0.000 0.445 115 K N 1.266 121.656 120.400 -0.018 0.000 4.634 115 K HA -0.215 4.105 4.320 -0.000 0.000 0.377 115 K C -0.173 176.415 176.600 -0.020 0.000 0.733 115 K CA 0.314 56.586 56.287 -0.026 0.000 0.858 115 K CB -0.637 31.845 32.500 -0.031 0.000 2.004 115 K HN 0.297 nan 8.250 nan 0.000 0.310 116 L N 2.217 123.428 121.223 -0.019 0.000 2.461 116 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 116 L C 1.398 178.260 176.870 -0.014 0.000 1.197 116 L CA -0.311 54.522 54.840 -0.013 0.000 0.836 116 L CB 0.078 42.133 42.059 -0.007 0.000 1.105 116 L HN 0.657 nan 8.230 nan 0.000 0.477 117 T N -2.616 111.933 114.554 -0.009 0.000 2.900 117 T HA -0.006 4.344 4.350 -0.000 0.000 0.307 117 T C 0.835 175.533 174.700 -0.004 0.000 1.065 117 T CA -0.745 61.351 62.100 -0.008 0.000 1.105 117 T CB 0.976 69.841 68.868 -0.005 0.000 0.979 117 T HN 0.534 nan 8.240 nan 0.000 0.544 118 D N 1.104 121.502 120.400 -0.004 0.000 2.123 118 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 118 D C 2.134 178.438 176.300 0.008 0.000 0.992 118 D CA 1.853 55.854 54.000 0.002 0.000 0.833 118 D CB -0.014 40.786 40.800 -0.000 0.000 0.954 118 D HN 0.949 nan 8.370 nan 0.000 0.455 119 E N 1.152 121.355 120.200 0.006 0.000 2.085 119 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 119 E C 1.823 178.430 176.600 0.011 0.000 0.994 119 E CA 0.974 57.379 56.400 0.008 0.000 0.801 119 E CB -0.366 29.337 29.700 0.003 0.000 0.743 119 E HN 0.302 nan 8.360 nan 0.000 0.453 120 E N 0.616 120.821 120.200 0.009 0.000 2.072 120 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 120 E C 2.320 178.935 176.600 0.026 0.000 0.985 120 E CA 1.338 57.745 56.400 0.011 0.000 0.801 120 E CB 0.116 29.818 29.700 0.004 0.000 0.750 120 E HN 0.198 nan 8.360 nan 0.000 0.452 121 V N 1.932 121.865 119.914 0.032 0.000 2.343 121 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 121 V C 1.868 178.005 176.094 0.071 0.000 1.051 121 V CA 1.773 64.108 62.300 0.059 0.000 1.036 121 V CB -0.422 31.426 31.823 0.043 0.000 0.654 121 V HN 0.209 nan 8.190 nan 0.000 0.451 122 D N -0.314 120.114 120.400 0.046 0.000 2.182 122 D HA -0.214 4.426 4.640 -0.000 0.000 0.201 122 D C 2.161 178.491 176.300 0.049 0.000 0.986 122 D CA 1.627 55.653 54.000 0.043 0.000 0.847 122 D CB 0.084 40.900 40.800 0.026 0.000 0.942 122 D HN 0.556 nan 8.370 nan 0.000 0.467 123 E N 0.603 120.828 120.200 0.041 0.000 2.072 123 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 123 E C 2.173 178.802 176.600 0.049 0.000 0.985 123 E CA 0.915 57.336 56.400 0.034 0.000 0.801 123 E CB -0.093 29.617 29.700 0.016 0.000 0.750 123 E HN 0.198 nan 8.360 nan 0.000 0.452 124 M N 0.182 119.823 119.600 0.068 0.000 2.296 124 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 124 M C 1.884 178.338 176.300 0.257 0.000 1.064 124 M CA 1.079 56.430 55.300 0.085 0.000 1.109 124 M CB -0.234 32.415 32.600 0.081 0.000 1.396 124 M HN 0.303 nan 8.290 nan 0.000 0.430 125 I N -2.063 118.664 120.570 0.261 0.000 3.812 125 I HA 0.140 4.310 4.170 -0.000 0.000 0.320 125 I C 0.109 176.314 176.117 0.147 0.000 1.276 125 I CA -0.284 61.166 61.300 0.250 0.000 1.164 125 I CB -0.218 37.850 38.000 0.113 0.000 1.009 125 I HN 0.001 nan 8.210 nan 0.000 0.431 126 R N 3.059 123.625 120.500 0.110 0.000 2.442 126 R HA 0.078 4.418 4.340 -0.000 0.000 0.291 126 R C 0.818 177.167 176.300 0.082 0.000 1.069 126 R CA 0.687 56.832 56.100 0.074 0.000 1.022 126 R CB 0.434 30.762 30.300 0.047 0.000 0.976 126 R HN 0.564 nan 8.270 nan 0.000 0.443 127 E N 0.503 120.744 120.200 0.069 0.000 4.129 127 E HA -0.238 4.112 4.350 -0.000 0.000 0.360 127 E C -0.924 175.732 176.600 0.093 0.000 0.598 127 E CA 1.203 57.643 56.400 0.066 0.000 1.308 127 E CB -1.131 28.599 29.700 0.051 0.000 1.777 127 E HN 0.680 nan 8.360 nan 0.000 0.397 128 A N 1.827 124.732 122.820 0.142 0.000 2.444 128 A HA 0.250 4.570 4.320 -0.000 0.000 0.273 128 A C 0.033 177.675 177.584 0.096 0.000 1.136 128 A CA 0.566 52.713 52.037 0.183 0.000 0.799 128 A CB 0.448 19.650 19.000 0.337 0.000 1.081 128 A HN 0.326 nan 8.150 nan 0.000 0.509 129 D N 1.016 121.468 120.400 0.087 0.000 2.443 129 D HA 0.300 4.940 4.640 -0.000 0.000 0.239 129 D C -0.753 175.571 176.300 0.039 0.000 1.136 129 D CA 0.705 54.740 54.000 0.058 0.000 0.879 129 D CB 0.473 41.312 40.800 0.064 0.000 1.195 129 D HN 0.332 nan 8.370 nan 0.000 0.443 130 I N 3.162 123.746 120.570 0.023 0.000 2.534 130 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 130 I C -0.243 175.875 176.117 0.001 0.000 1.077 130 I CA -0.738 60.566 61.300 0.008 0.000 1.051 130 I CB 1.525 39.520 38.000 -0.008 0.000 1.234 130 I HN 0.370 nan 8.210 nan 0.000 0.425 131 D N 4.860 125.253 120.400 -0.011 0.000 2.440 131 D HA 0.166 4.806 4.640 -0.000 0.000 0.269 131 D C 0.933 177.211 176.300 -0.036 0.000 1.249 131 D CA 0.102 54.080 54.000 -0.038 0.000 1.055 131 D CB 0.959 41.701 40.800 -0.096 0.000 1.104 131 D HN 0.608 nan 8.370 nan 0.000 0.561 132 G N -1.092 107.681 108.800 -0.044 0.000 2.712 132 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 132 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 132 G C 1.173 176.052 174.900 -0.036 0.000 1.142 132 G CA 0.478 45.558 45.100 -0.035 0.000 0.789 132 G HN 0.553 nan 8.290 nan 0.000 0.535 133 D N 0.093 120.463 120.400 -0.050 0.000 2.123 133 D HA 0.141 4.781 4.640 -0.000 0.000 0.200 133 D C 1.954 178.240 176.300 -0.023 0.000 0.976 133 D CA 1.798 55.773 54.000 -0.041 0.000 0.831 133 D CB -0.099 40.663 40.800 -0.063 0.000 0.974 133 D HN 0.327 nan 8.370 nan 0.000 0.469 134 G N -0.302 108.485 108.800 -0.023 0.000 2.145 134 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.145 134 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.145 134 G C -0.201 174.699 174.900 0.000 0.000 1.017 134 G CA -0.289 44.804 45.100 -0.011 0.000 0.682 134 G HN 0.335 nan 8.290 nan 0.000 0.504 135 Q N -0.578 119.229 119.800 0.012 0.000 2.301 135 Q HA 0.722 5.062 4.340 -0.000 0.000 0.267 135 Q C -0.770 175.305 176.000 0.125 0.000 1.035 135 Q CA -0.915 54.933 55.803 0.076 0.000 0.856 135 Q CB 3.214 32.026 28.738 0.123 0.000 1.337 135 Q HN 0.409 nan 8.270 nan 0.000 0.450 136 V N 2.065 122.070 119.914 0.151 0.000 2.604 136 V HA 0.267 4.387 4.120 -0.000 0.000 0.305 136 V C -0.589 175.607 176.094 0.169 0.000 1.043 136 V CA -0.797 61.568 62.300 0.107 0.000 0.888 136 V CB 1.912 33.649 31.823 -0.144 0.000 0.995 136 V HN 0.793 nan 8.190 nan 0.000 0.429 137 N N 4.876 123.645 118.700 0.116 0.000 2.423 137 N HA -0.014 4.726 4.740 -0.000 0.000 0.275 137 N C 0.577 176.052 175.510 -0.058 0.000 1.283 137 N CA 0.461 53.391 53.050 -0.200 0.000 0.932 137 N CB 0.510 38.924 38.487 -0.122 0.000 1.185 137 N HN 0.858 nan 8.380 nan 0.000 0.483 138 Y N 2.348 122.581 120.300 -0.112 0.000 2.516 138 Y HA 0.160 4.710 4.550 -0.000 0.000 0.291 138 Y C 1.854 177.788 175.900 0.057 0.000 1.131 138 Y CA 0.151 58.259 58.100 0.014 0.000 1.281 138 Y CB -0.088 38.369 38.460 -0.005 0.000 1.013 138 Y HN 0.437 nan 8.280 nan 0.000 0.554 139 E N 1.194 121.287 120.200 -0.179 0.000 2.046 139 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 139 E C 2.084 178.688 176.600 0.006 0.000 0.982 139 E CA 1.392 57.737 56.400 -0.091 0.000 0.800 139 E CB -0.086 29.477 29.700 -0.230 0.000 0.756 139 E HN 0.487 nan 8.360 nan 0.000 0.449 140 E N -0.507 119.695 120.200 0.004 0.000 2.051 140 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 140 E C 1.715 178.389 176.600 0.122 0.000 0.991 140 E CA 1.175 57.607 56.400 0.054 0.000 0.799 140 E CB -0.488 29.247 29.700 0.058 0.000 0.748 140 E HN 0.319 nan 8.360 nan 0.000 0.449 141 F N 0.411 120.369 119.950 0.012 0.000 2.134 141 F HA -0.186 4.341 4.527 0.000 0.000 0.299 141 F C 2.207 178.022 175.800 0.025 0.000 1.097 141 F CA 1.713 59.729 58.000 0.027 0.000 1.264 141 F CB -0.509 38.520 39.000 0.048 0.000 1.001 141 F HN 0.099 nan 8.300 nan 0.000 0.479 142 V N -1.507 118.482 119.914 0.124 0.000 2.427 142 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 142 V C 2.021 178.094 176.094 -0.034 0.000 1.051 142 V CA 1.930 64.240 62.300 0.016 0.000 1.048 142 V CB -1.235 30.636 31.823 0.080 0.000 0.666 142 V HN 0.449 nan 8.190 nan 0.000 0.456 143 Q N -0.303 119.493 119.800 -0.008 0.000 2.050 143 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 143 Q C 2.384 178.354 176.000 -0.050 0.000 0.980 143 Q CA 2.214 58.004 55.803 -0.021 0.000 0.840 143 Q CB -0.292 28.444 28.738 -0.004 0.000 0.898 143 Q HN 0.626 nan 8.270 nan 0.000 0.424 144 M N 0.353 119.912 119.600 -0.068 0.000 2.117 144 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 144 M C 2.450 178.658 176.300 -0.154 0.000 1.065 144 M CA 1.437 56.679 55.300 -0.096 0.000 1.114 144 M CB -0.393 32.154 32.600 -0.088 0.000 1.361 144 M HN 0.383 nan 8.290 nan 0.000 0.408 145 M N -0.695 118.759 119.600 -0.244 0.000 2.099 145 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 145 M C 2.050 178.276 176.300 -0.123 0.000 1.067 145 M CA 2.251 57.418 55.300 -0.223 0.000 1.124 145 M CB -1.426 30.989 32.600 -0.308 0.000 1.353 145 M HN 0.234 nan 8.290 nan 0.000 0.410 146 T N -1.427 113.072 114.554 -0.091 0.000 2.937 146 T HA 0.297 4.647 4.350 -0.000 0.000 0.260 146 T C 2.057 176.734 174.700 -0.038 0.000 1.051 146 T CA 0.756 62.823 62.100 -0.055 0.000 1.141 146 T CB -0.539 68.306 68.868 -0.039 0.000 0.879 146 T HN 0.469 nan 8.240 nan 0.000 0.459 147 A N 1.038 123.837 122.820 -0.036 0.000 2.216 147 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 147 A C 1.343 178.915 177.584 -0.020 0.000 1.160 147 A CA 0.506 52.530 52.037 -0.022 0.000 0.725 147 A CB -0.443 18.545 19.000 -0.019 0.000 0.784 147 A HN 0.543 nan 8.150 nan 0.000 0.472 148 K N 0.000 120.383 120.400 -0.028 0.000 2.780 148 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 148 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 148 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543