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 1wrn_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA XESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.040 0.000 1.109 2 T CA 0.000 62.135 62.100 0.058 0.000 1.349 2 T CB 0.000 68.889 68.868 0.035 0.000 0.612 3 L N 1.431 122.559 121.223 -0.159 0.000 2.416 3 L HA 0.825 5.161 4.340 -0.006 0.000 0.263 3 L C 0.903 177.670 176.870 -0.172 0.000 1.065 3 L CA -0.859 53.795 54.840 -0.311 0.000 0.798 3 L CB 0.772 42.636 42.059 -0.325 0.000 1.267 3 L HN 1.043 nan 8.230 nan 0.000 0.467 4 H N -0.496 118.472 119.070 -0.170 0.000 2.495 4 H HA 0.545 5.097 4.556 -0.006 0.000 0.348 4 H C 0.365 175.660 175.328 -0.056 0.000 1.113 4 H CA -0.227 55.773 56.048 -0.079 0.000 1.195 4 H CB 1.322 31.057 29.762 -0.045 0.000 1.521 4 H HN 0.707 nan 8.280 nan 0.000 0.509 5 K N 0.692 121.072 120.400 -0.034 0.000 2.148 5 K HA -0.075 4.241 4.320 -0.006 0.000 0.204 5 K C 1.328 177.923 176.600 -0.008 0.000 1.050 5 K CA 1.808 58.080 56.287 -0.026 0.000 0.942 5 K CB -0.047 32.441 32.500 -0.020 0.000 0.724 5 K HN 0.723 nan 8.250 nan 0.000 0.446 6 E N -0.082 120.124 120.200 0.011 0.000 2.385 6 E HA -0.021 4.325 4.350 -0.006 0.000 0.194 6 E C 0.766 177.422 176.600 0.093 0.000 1.013 6 E CA 0.445 56.870 56.400 0.041 0.000 0.866 6 E CB 0.491 30.218 29.700 0.045 0.000 0.832 6 E HN 0.754 nan 8.360 nan 0.000 0.500 7 R N 0.452 121.007 120.500 0.093 0.000 2.701 7 R HA 0.367 4.703 4.340 -0.006 0.000 0.281 7 R C -0.596 175.789 176.300 0.142 0.000 1.367 7 R CA -0.330 55.901 56.100 0.218 0.000 1.510 7 R CB -0.126 30.337 30.300 0.270 0.000 1.306 7 R HN -0.192 nan 8.270 nan 0.000 0.682 8 R N 1.457 121.974 120.500 0.028 0.000 2.391 8 R HA 0.233 4.569 4.340 -0.006 0.000 0.310 8 R C 1.350 177.612 176.300 -0.063 0.000 1.174 8 R CA -0.239 55.835 56.100 -0.043 0.000 1.118 8 R CB 0.773 31.031 30.300 -0.070 0.000 1.134 8 R HN 0.405 nan 8.270 nan 0.000 0.524 9 I N 1.822 122.379 120.570 -0.022 0.000 2.290 9 I HA -0.303 3.863 4.170 -0.006 0.000 0.253 9 I C 1.731 177.776 176.117 -0.121 0.000 1.112 9 I CA 1.943 63.165 61.300 -0.130 0.000 1.377 9 I CB 0.092 38.154 38.000 0.104 0.000 1.060 9 I HN 0.740 nan 8.210 nan 0.000 0.428 10 G N 0.259 109.028 108.800 -0.052 0.000 2.454 10 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.214 10 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.214 10 G C 1.684 176.568 174.900 -0.027 0.000 1.217 10 G CA 0.760 45.848 45.100 -0.020 0.000 0.799 10 G HN 0.378 nan 8.290 nan 0.000 0.538 11 R N 0.047 120.524 120.500 -0.038 0.000 2.097 11 R HA -0.070 4.266 4.340 -0.006 0.000 0.236 11 R C 2.656 178.916 176.300 -0.066 0.000 1.135 11 R CA 1.672 57.749 56.100 -0.039 0.000 0.934 11 R CB -0.551 29.719 30.300 -0.050 0.000 0.846 11 R HN 0.379 nan 8.270 nan 0.000 0.431 12 L N 0.770 121.920 121.223 -0.122 0.000 1.990 12 L HA -0.247 4.089 4.340 -0.006 0.000 0.213 12 L C 2.795 179.564 176.870 -0.169 0.000 1.072 12 L CA 1.949 56.682 54.840 -0.178 0.000 0.755 12 L CB -0.683 41.184 42.059 -0.319 0.000 0.889 12 L HN 0.443 nan 8.230 nan 0.000 0.432 13 S N -0.819 114.776 115.700 -0.175 0.000 2.387 13 S HA -0.169 4.298 4.470 -0.006 0.000 0.230 13 S C 1.862 176.430 174.600 -0.054 0.000 1.035 13 S CA 1.501 59.628 58.200 -0.123 0.000 1.014 13 S CB -0.927 62.219 63.200 -0.091 0.000 0.836 13 S HN 0.206 nan 8.310 nan 0.000 0.466 14 V N 2.308 122.217 119.914 -0.008 0.000 2.323 14 V HA -0.061 4.056 4.120 -0.006 0.000 0.244 14 V C 2.588 178.687 176.094 0.008 0.000 1.041 14 V CA 1.623 63.964 62.300 0.068 0.000 1.025 14 V CB -0.942 30.995 31.823 0.190 0.000 0.656 14 V HN 0.453 nan 8.190 nan 0.000 0.451 15 L N -0.407 120.797 121.223 -0.032 0.000 2.021 15 L HA -0.254 4.083 4.340 -0.006 0.000 0.215 15 L C 2.519 179.355 176.870 -0.057 0.000 1.074 15 L CA 1.706 56.514 54.840 -0.053 0.000 0.760 15 L CB -0.747 41.273 42.059 -0.065 0.000 0.889 15 L HN 0.363 nan 8.230 nan 0.000 0.433 16 L N -0.528 120.657 121.223 -0.064 0.000 2.141 16 L HA -0.177 4.159 4.340 -0.006 0.000 0.209 16 L C 2.242 179.084 176.870 -0.047 0.000 1.094 16 L CA 1.395 56.199 54.840 -0.062 0.000 0.763 16 L CB -0.325 41.688 42.059 -0.078 0.000 0.908 16 L HN 0.112 nan 8.230 nan 0.000 0.437 17 L N -0.932 120.270 121.223 -0.035 0.000 2.072 17 L HA -0.103 4.233 4.340 -0.006 0.000 0.205 17 L C 2.123 178.978 176.870 -0.025 0.000 1.079 17 L CA 1.760 56.592 54.840 -0.013 0.000 0.752 17 L CB -0.436 41.633 42.059 0.016 0.000 0.906 17 L HN 0.271 nan 8.230 nan 0.000 0.436 18 L N -0.591 120.584 121.223 -0.079 0.000 2.313 18 L HA -0.004 4.332 4.340 -0.006 0.000 0.214 18 L C 0.235 177.056 176.870 -0.081 0.000 1.119 18 L CA -0.115 54.634 54.840 -0.153 0.000 0.809 18 L CB -0.560 41.377 42.059 -0.204 0.000 0.933 18 L HN 0.243 nan 8.230 nan 0.000 0.449 19 N N 0.994 119.661 118.700 -0.055 0.000 2.458 19 N HA 0.117 4.853 4.740 -0.006 0.000 0.270 19 N C 1.077 176.573 175.510 -0.023 0.000 1.102 19 N CA 0.613 53.640 53.050 -0.039 0.000 0.967 19 N CB 1.358 39.821 38.487 -0.039 0.000 1.078 19 N HN 0.141 nan 8.380 nan 0.000 0.471 20 E N 1.837 122.029 120.200 -0.014 0.000 2.028 20 E HA 0.136 4.482 4.350 -0.006 0.000 0.190 20 E C 0.812 177.405 176.600 -0.011 0.000 0.984 20 E CA 1.293 57.690 56.400 -0.005 0.000 0.800 20 E CB -0.158 29.543 29.700 0.002 0.000 0.758 20 E HN 0.747 nan 8.360 nan 0.000 0.448 24 S N 0.074 115.769 115.700 -0.008 0.000 2.693 24 S HA 0.829 5.295 4.470 -0.006 0.000 0.276 24 S C 0.564 175.159 174.600 -0.008 0.000 1.192 24 S CA 0.014 58.210 58.200 -0.007 0.000 0.994 24 S CB 0.964 64.160 63.200 -0.008 0.000 1.012 24 S HN 0.844 nan 8.310 nan 0.000 0.550 25 T N 2.122 116.673 114.554 -0.005 0.000 3.042 25 T HA 0.527 4.874 4.350 -0.006 0.000 0.356 25 T C 1.296 175.993 174.700 -0.004 0.000 1.233 25 T CA 0.197 62.294 62.100 -0.004 0.000 1.038 25 T CB 0.642 69.511 68.868 0.002 0.000 1.089 25 T HN 0.787 nan 8.240 nan 0.000 0.531 26 Q N 2.199 121.991 119.800 -0.013 0.000 2.369 26 Q HA 0.016 4.352 4.340 -0.006 0.000 0.206 26 Q C 2.241 178.232 176.000 -0.016 0.000 0.963 26 Q CA 1.004 56.796 55.803 -0.018 0.000 0.894 26 Q CB -0.654 28.064 28.738 -0.033 0.000 0.965 26 Q HN 0.676 nan 8.270 nan 0.000 0.475 27 V N 0.929 120.837 119.914 -0.011 0.000 2.379 27 V HA -0.162 3.954 4.120 -0.006 0.000 0.245 27 V C 2.911 179.020 176.094 0.025 0.000 1.044 27 V CA 2.130 64.430 62.300 0.000 0.000 1.036 27 V CB -0.933 30.890 31.823 -0.000 0.000 0.664 27 V HN 0.826 nan 8.190 nan 0.000 0.453 28 E N 0.517 120.731 120.200 0.023 0.000 2.077 28 E HA -0.292 4.055 4.350 -0.006 0.000 0.193 28 E C 2.191 178.820 176.600 0.048 0.000 0.989 28 E CA 2.243 58.663 56.400 0.034 0.000 0.800 28 E CB -1.037 28.677 29.700 0.024 0.000 0.746 28 E HN 0.801 nan 8.360 nan 0.000 0.452 29 E N 0.630 120.854 120.200 0.041 0.000 2.023 29 E HA -0.062 4.284 4.350 -0.006 0.000 0.196 29 E C 2.280 178.940 176.600 0.100 0.000 1.003 29 E CA 1.348 57.781 56.400 0.055 0.000 0.809 29 E CB -0.831 28.889 29.700 0.033 0.000 0.755 29 E HN 0.559 nan 8.360 nan 0.000 0.449 30 L N 0.227 121.504 121.223 0.090 0.000 2.012 30 L HA -0.220 4.116 4.340 -0.006 0.000 0.210 30 L C 2.920 179.979 176.870 0.315 0.000 1.073 30 L CA 2.092 57.037 54.840 0.174 0.000 0.748 30 L CB -0.453 41.586 42.059 -0.033 0.000 0.891 30 L HN 0.457 nan 8.230 nan 0.000 0.431 31 E N -0.041 120.274 120.200 0.192 0.000 2.023 31 E HA -0.287 4.059 4.350 -0.006 0.000 0.196 31 E C 2.504 179.186 176.600 0.137 0.000 1.003 31 E CA 1.537 58.041 56.400 0.173 0.000 0.809 31 E CB -0.320 29.444 29.700 0.107 0.000 0.755 31 E HN 0.490 nan 8.360 nan 0.000 0.449 32 R N 1.818 122.379 120.500 0.103 0.000 2.226 32 R HA -0.164 4.173 4.340 -0.006 0.000 0.246 32 R C 0.895 177.241 176.300 0.076 0.000 1.161 32 R CA 2.000 58.145 56.100 0.074 0.000 0.997 32 R CB -1.068 29.268 30.300 0.060 0.000 0.870 32 R HN 0.142 nan 8.270 nan 0.000 0.465 33 D N -0.423 120.052 120.400 0.126 0.000 3.179 33 D HA 0.328 4.965 4.640 -0.006 0.000 0.267 33 D C 0.525 176.812 176.300 -0.022 0.000 1.348 33 D CA 0.249 54.309 54.000 0.100 0.000 0.897 33 D CB -0.019 40.904 40.800 0.205 0.000 1.062 33 D HN 0.559 nan 8.370 nan 0.000 0.494 34 G N 0.863 109.636 108.800 -0.044 0.000 2.372 34 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.290 34 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.290 34 G C -0.544 174.186 174.900 -0.284 0.000 0.965 34 G CA -0.187 44.822 45.100 -0.152 0.000 1.263 34 G HN 0.405 nan 8.290 nan 0.000 0.498 35 W N -0.718 120.604 121.300 0.037 0.000 3.042 35 W HA 0.605 5.261 4.660 -0.007 0.000 0.337 35 W C 0.193 176.736 176.519 0.040 0.000 1.086 35 W CA -0.676 56.695 57.345 0.043 0.000 1.236 35 W CB 1.497 30.979 29.460 0.037 0.000 1.381 35 W HN 0.535 nan 8.180 nan 0.000 0.472 36 K N 2.260 122.866 120.400 0.344 0.000 2.258 36 K HA 0.757 5.073 4.320 -0.006 0.000 0.284 36 K C -0.962 175.760 176.600 0.203 0.000 1.051 36 K CA -0.433 55.980 56.287 0.211 0.000 0.923 36 K CB 1.125 33.723 32.500 0.164 0.000 1.046 36 K HN 0.387 nan 8.250 nan 0.000 0.474 37 V N 0.753 120.749 119.914 0.136 0.000 2.789 37 V HA 0.637 4.753 4.120 -0.006 0.000 0.311 37 V C -0.462 175.675 176.094 0.071 0.000 1.073 37 V CA -1.212 61.142 62.300 0.089 0.000 0.921 37 V CB 1.517 33.371 31.823 0.052 0.000 1.009 37 V HN 1.052 nan 8.190 nan 0.000 0.426 38 C N 4.996 124.338 119.300 0.070 0.000 2.802 38 C HA 0.898 5.354 4.460 -0.006 0.000 0.307 38 C C -1.096 173.913 174.990 0.032 0.000 1.222 38 C CA -0.410 58.656 59.018 0.080 0.000 1.580 38 C CB 1.060 28.890 27.740 0.150 0.000 2.119 38 C HN 0.937 nan 8.230 nan 0.000 0.479 39 L N 3.928 125.120 121.223 -0.051 0.000 2.543 39 L HA 0.727 5.064 4.340 -0.006 0.000 0.265 39 L C 0.037 176.643 176.870 -0.440 0.000 0.945 39 L CA 0.104 54.799 54.840 -0.241 0.000 0.869 39 L CB 2.030 43.995 42.059 -0.156 0.000 1.294 39 L HN 0.962 nan 8.230 nan 0.000 0.405 40 G N 1.094 109.250 108.800 -1.074 0.000 2.649 40 G HA2 0.780 4.736 3.960 -0.006 0.000 0.290 40 G HA3 0.780 4.736 3.960 -0.006 0.000 0.290 40 G C -1.926 172.329 174.900 -1.076 0.000 1.426 40 G CA -0.173 44.315 45.100 -1.020 0.000 0.794 40 G HN 0.523 nan 8.290 nan 0.000 0.483 41 K N -1.138 119.033 120.400 -0.382 0.000 2.427 41 K HA 0.904 5.221 4.320 -0.006 0.000 0.252 41 K C -1.349 175.301 176.600 0.084 0.000 0.931 41 K CA -0.535 55.679 56.287 -0.121 0.000 0.793 41 K CB 2.032 34.476 32.500 -0.094 0.000 1.211 41 K HN 1.911 nan 8.250 nan 0.000 0.426 42 V N 0.837 120.843 119.914 0.153 0.000 2.760 42 V HA 0.910 5.026 4.120 -0.006 0.000 0.309 42 V C -0.249 175.871 176.094 0.043 0.000 1.077 42 V CA -0.053 62.319 62.300 0.120 0.000 0.910 42 V CB 1.878 33.797 31.823 0.161 0.000 1.008 42 V HN 1.340 nan 8.190 nan 0.000 0.424 43 G N 3.397 112.204 108.800 0.012 0.000 2.605 43 G HA2 0.638 4.595 3.960 -0.006 0.000 0.304 43 G HA3 0.638 4.595 3.960 -0.006 0.000 0.304 43 G C -0.894 173.987 174.900 -0.031 0.000 1.333 43 G CA -0.095 44.994 45.100 -0.018 0.000 0.973 43 G HN 1.055 nan 8.290 nan 0.000 0.507 44 S N 1.808 117.478 115.700 -0.052 0.000 2.579 44 S HA 0.513 4.979 4.470 -0.006 0.000 0.272 44 S C 0.512 175.058 174.600 -0.089 0.000 1.141 44 S CA -0.675 57.482 58.200 -0.072 0.000 0.843 44 S CB 1.851 64.995 63.200 -0.095 0.000 1.122 44 S HN 0.554 nan 8.310 nan 0.000 0.468 45 M N 1.646 121.188 119.600 -0.095 0.000 2.371 45 M HA 0.342 4.818 4.480 -0.006 0.000 0.246 45 M C -0.981 175.240 176.300 -0.132 0.000 1.103 45 M CA 0.324 55.569 55.300 -0.092 0.000 1.010 45 M CB 0.201 32.761 32.600 -0.067 0.000 1.457 45 M HN 0.447 nan 8.290 nan 0.000 0.486 46 D N 0.515 120.791 120.400 -0.207 0.000 2.408 46 D HA 0.302 4.939 4.640 -0.006 0.000 0.243 46 D C 0.410 176.478 176.300 -0.387 0.000 1.075 46 D CA -0.036 53.737 54.000 -0.378 0.000 0.832 46 D CB 1.922 42.320 40.800 -0.670 0.000 1.162 46 D HN 0.177 nan 8.370 nan 0.000 0.515 47 A N 2.448 125.101 122.820 -0.277 0.000 2.015 47 A HA -0.216 4.100 4.320 -0.006 0.000 0.219 47 A C 1.598 179.092 177.584 -0.150 0.000 1.163 47 A CA 1.377 53.305 52.037 -0.182 0.000 0.646 47 A CB -0.801 18.128 19.000 -0.118 0.000 0.806 47 A HN 0.736 nan 8.150 nan 0.000 0.448 48 H N -0.679 118.366 119.070 -0.042 0.000 2.457 48 H HA 0.058 4.610 4.556 -0.005 0.000 0.294 48 H C 1.571 176.876 175.328 -0.038 0.000 1.064 48 H CA 1.547 57.576 56.048 -0.032 0.000 1.330 48 H CB -0.375 29.381 29.762 -0.010 0.000 1.395 48 H HN 0.438 nan 8.280 nan 0.000 0.541 49 K N 0.483 120.834 120.400 -0.082 0.000 2.211 49 K HA -0.021 4.296 4.320 -0.006 0.000 0.203 49 K C 1.916 178.492 176.600 -0.040 0.000 1.050 49 K CA 1.077 57.370 56.287 0.009 0.000 0.945 49 K CB 0.147 32.602 32.500 -0.075 0.000 0.732 49 K HN 0.202 nan 8.250 nan 0.000 0.451 50 V N 1.432 121.291 119.914 -0.092 0.000 2.591 50 V HA -0.150 3.966 4.120 -0.006 0.000 0.249 50 V C 1.996 177.985 176.094 -0.176 0.000 1.053 50 V CA 1.271 63.497 62.300 -0.123 0.000 1.068 50 V CB -0.285 31.461 31.823 -0.127 0.000 0.689 50 V HN 0.248 nan 8.190 nan 0.000 0.462 51 I N 0.354 120.849 120.570 -0.125 0.000 2.286 51 I HA -0.136 4.030 4.170 -0.006 0.000 0.245 51 I C 2.675 178.733 176.117 -0.098 0.000 1.104 51 I CA 1.272 62.492 61.300 -0.133 0.000 1.397 51 I CB -0.586 37.371 38.000 -0.071 0.000 1.072 51 I HN 0.265 nan 8.210 nan 0.000 0.417 52 A N 1.125 123.926 122.820 -0.032 0.000 1.845 52 A HA -0.193 4.123 4.320 -0.006 0.000 0.215 52 A C 2.582 180.134 177.584 -0.054 0.000 1.195 52 A CA 2.041 54.072 52.037 -0.010 0.000 0.616 52 A CB -1.092 17.930 19.000 0.037 0.000 0.832 52 A HN 0.401 nan 8.150 nan 0.000 0.443 53 A N 0.174 122.953 122.820 -0.070 0.000 1.863 53 A HA -0.251 4.066 4.320 -0.006 0.000 0.218 53 A C 2.146 179.602 177.584 -0.213 0.000 1.233 53 A CA 2.024 54.017 52.037 -0.073 0.000 0.655 53 A CB -1.003 17.972 19.000 -0.041 0.000 0.839 53 A HN 0.542 nan 8.150 nan 0.000 0.454 54 I N -0.603 119.625 120.570 -0.571 0.000 2.151 54 I HA -0.326 3.840 4.170 -0.006 0.000 0.243 54 I C 2.659 178.610 176.117 -0.276 0.000 1.080 54 I CA 2.015 62.835 61.300 -0.799 0.000 1.339 54 I CB -0.525 36.980 38.000 -0.825 0.000 1.039 54 I HN 0.660 nan 8.210 nan 0.000 0.409 55 E N 0.932 121.026 120.200 -0.177 0.000 2.021 55 E HA -0.271 4.076 4.350 -0.006 0.000 0.200 55 E C 2.076 178.662 176.600 -0.022 0.000 1.015 55 E CA 2.613 58.972 56.400 -0.069 0.000 0.824 55 E CB -0.140 29.541 29.700 -0.031 0.000 0.762 55 E HN 0.408 nan 8.360 nan 0.000 0.454 56 T N 0.917 115.465 114.554 -0.009 0.000 2.665 56 T HA -0.195 4.152 4.350 -0.006 0.000 0.268 56 T C 1.900 176.629 174.700 0.048 0.000 1.035 56 T CA 1.787 63.901 62.100 0.023 0.000 1.151 56 T CB -0.457 68.429 68.868 0.029 0.000 0.862 56 T HN 0.419 nan 8.240 nan 0.000 0.438 57 A N 1.171 124.037 122.820 0.077 0.000 1.933 57 A HA -0.065 4.251 4.320 -0.006 0.000 0.218 57 A C 2.558 180.207 177.584 0.108 0.000 1.175 57 A CA 1.767 53.884 52.037 0.132 0.000 0.628 57 A CB -0.716 18.454 19.000 0.285 0.000 0.814 57 A HN 0.445 nan 8.150 nan 0.000 0.444 58 S N -0.549 115.199 115.700 0.080 0.000 2.474 58 S HA -0.061 4.405 4.470 -0.006 0.000 0.235 58 S C 1.769 176.399 174.600 0.050 0.000 0.997 58 S CA 1.289 59.529 58.200 0.067 0.000 0.949 58 S CB -0.071 63.151 63.200 0.036 0.000 0.766 58 S HN 0.632 nan 8.310 nan 0.000 0.517 59 K N 0.974 121.399 120.400 0.043 0.000 2.168 59 K HA 0.130 4.446 4.320 -0.006 0.000 0.201 59 K C 2.140 178.764 176.600 0.040 0.000 1.049 59 K CA 0.396 56.705 56.287 0.036 0.000 0.974 59 K CB -0.037 32.480 32.500 0.030 0.000 0.792 59 K HN 0.110 nan 8.250 nan 0.000 0.463 60 K N 1.649 122.076 120.400 0.045 0.000 1.973 60 K HA -0.078 4.238 4.320 -0.006 0.000 0.212 60 K C 0.492 177.118 176.600 0.044 0.000 1.047 60 K CA 1.516 57.828 56.287 0.043 0.000 0.937 60 K CB -0.113 32.415 32.500 0.047 0.000 0.721 60 K HN 0.106 nan 8.250 nan 0.000 0.440 61 S N 0.158 115.890 115.700 0.054 0.000 2.455 61 S HA 0.173 4.639 4.470 -0.006 0.000 0.278 61 S C 0.719 175.352 174.600 0.055 0.000 1.216 61 S CA -0.382 57.851 58.200 0.054 0.000 1.055 61 S CB 1.288 64.526 63.200 0.064 0.000 0.939 61 S HN 0.380 nan 8.310 nan 0.000 0.494 62 G N 3.148 111.977 108.800 0.048 0.000 3.311 62 G HA2 0.032 3.989 3.960 -0.006 0.000 0.207 62 G HA3 0.032 3.989 3.960 -0.006 0.000 0.207 62 G C 0.809 175.742 174.900 0.055 0.000 1.195 62 G CA 0.039 45.166 45.100 0.046 0.000 1.429 62 G HN 0.720 nan 8.290 nan 0.000 0.523 63 V N 0.368 120.321 119.914 0.064 0.000 2.295 63 V HA -0.031 4.085 4.120 -0.006 0.000 0.246 63 V C 1.536 177.667 176.094 0.062 0.000 1.049 63 V CA 1.982 64.328 62.300 0.077 0.000 1.024 63 V CB -0.627 31.248 31.823 0.086 0.000 0.648 63 V HN 0.682 nan 8.190 nan 0.000 0.447 64 I N -2.783 117.813 120.570 0.045 0.000 3.294 64 I HA 0.666 4.832 4.170 -0.006 0.000 0.311 64 I C -0.880 175.251 176.117 0.023 0.000 1.111 64 I CA -1.369 59.947 61.300 0.027 0.000 0.976 64 I CB 1.655 39.662 38.000 0.013 0.000 1.260 64 I HN -0.138 nan 8.210 nan 0.000 0.474 65 Q N 1.335 121.143 119.800 0.014 0.000 2.286 65 Q HA 0.297 4.634 4.340 -0.006 0.000 0.257 65 Q C 0.761 176.773 176.000 0.019 0.000 0.941 65 Q CA -0.131 55.682 55.803 0.016 0.000 0.912 65 Q CB 1.566 30.311 28.738 0.012 0.000 1.192 65 Q HN 0.690 nan 8.270 nan 0.000 0.410 66 S N 2.088 117.802 115.700 0.022 0.000 2.406 66 S HA -0.041 4.425 4.470 -0.006 0.000 0.228 66 S C 0.614 175.231 174.600 0.028 0.000 1.020 66 S CA 1.051 59.266 58.200 0.025 0.000 0.965 66 S CB 0.056 63.271 63.200 0.024 0.000 0.798 66 S HN 0.717 nan 8.310 nan 0.000 0.488 67 E N -0.192 120.024 120.200 0.027 0.000 2.242 67 E HA 0.575 4.921 4.350 -0.006 0.000 0.275 67 E C 0.490 177.113 176.600 0.039 0.000 1.002 67 E CA -0.399 56.019 56.400 0.030 0.000 0.841 67 E CB 0.396 30.110 29.700 0.023 0.000 1.109 67 E HN 1.091 nan 8.360 nan 0.000 0.394 68 G N -0.677 108.155 108.800 0.054 0.000 2.526 68 G HA2 -0.047 3.909 3.960 -0.006 0.000 0.250 68 G HA3 -0.047 3.909 3.960 -0.006 0.000 0.250 68 G C 0.057 175.046 174.900 0.147 0.000 1.289 68 G CA 0.565 45.712 45.100 0.078 0.000 0.947 68 G HN 1.726 nan 8.290 nan 0.000 0.517 69 Y N -0.378 119.919 120.300 -0.005 0.000 2.619 69 Y HA 0.317 4.865 4.550 -0.004 0.000 0.273 69 Y C 2.631 178.547 175.900 0.026 0.000 1.175 69 Y CA 1.307 59.409 58.100 0.003 0.000 1.157 69 Y CB -0.137 38.311 38.460 -0.020 0.000 1.329 69 Y HN 0.648 nan 8.280 nan 0.000 0.503 70 R N 1.323 121.821 120.500 -0.004 0.000 2.154 70 R HA -0.223 4.114 4.340 -0.006 0.000 0.248 70 R C 1.789 178.017 176.300 -0.120 0.000 1.155 70 R CA 2.373 58.424 56.100 -0.082 0.000 0.979 70 R CB -0.087 30.201 30.300 -0.020 0.000 0.869 70 R HN 0.583 nan 8.270 nan 0.000 0.452 71 E N -0.322 119.821 120.200 -0.095 0.000 2.060 71 E HA -0.007 4.339 4.350 -0.006 0.000 0.189 71 E C 1.841 178.376 176.600 -0.109 0.000 0.974 71 E CA 0.975 57.324 56.400 -0.085 0.000 0.808 71 E CB -0.688 28.988 29.700 -0.040 0.000 0.768 71 E HN 0.456 nan 8.360 nan 0.000 0.453 72 S N -0.415 115.206 115.700 -0.130 0.000 2.469 72 S HA -0.143 4.323 4.470 -0.006 0.000 0.238 72 S C 1.834 176.307 174.600 -0.212 0.000 0.998 72 S CA 0.853 58.975 58.200 -0.130 0.000 0.957 72 S CB -0.395 62.760 63.200 -0.074 0.000 0.764 72 S HN 0.688 nan 8.310 nan 0.000 0.514 73 H N 0.770 119.546 119.070 -0.490 0.000 2.384 73 H HA 0.175 4.727 4.556 -0.006 0.000 0.300 73 H C 2.218 177.500 175.328 -0.077 0.000 1.057 73 H CA 1.150 56.941 56.048 -0.429 0.000 1.370 73 H CB -0.156 29.208 29.762 -0.663 0.000 1.417 73 H HN 0.398 nan 8.280 nan 0.000 0.527 74 A N 1.080 123.820 122.820 -0.133 0.000 2.015 74 A HA -0.103 4.213 4.320 -0.006 0.000 0.219 74 A C 2.343 179.864 177.584 -0.105 0.000 1.163 74 A CA 1.120 53.052 52.037 -0.175 0.000 0.646 74 A CB -0.519 18.324 19.000 -0.263 0.000 0.806 74 A HN 0.414 nan 8.150 nan 0.000 0.448 75 L N -2.264 118.909 121.223 -0.084 0.000 2.270 75 L HA 0.083 4.419 4.340 -0.006 0.000 0.210 75 L C 2.114 178.942 176.870 -0.069 0.000 1.104 75 L CA 1.469 56.275 54.840 -0.056 0.000 0.804 75 L CB -0.658 41.374 42.059 -0.044 0.000 0.937 75 L HN 0.489 nan 8.230 nan 0.000 0.450 76 Y N -0.705 119.463 120.300 -0.221 0.000 2.200 76 Y HA -0.249 4.298 4.550 -0.005 0.000 0.290 76 Y C 2.593 178.299 175.900 -0.323 0.000 1.137 76 Y CA 2.042 59.971 58.100 -0.285 0.000 1.163 76 Y CB -0.167 38.073 38.460 -0.366 0.000 0.988 76 Y HN 0.321 nan 8.280 nan 0.000 0.518 77 H N -0.795 118.209 119.070 -0.109 0.000 2.462 77 H HA 0.016 4.568 4.556 -0.007 0.000 0.292 77 H C 2.262 177.528 175.328 -0.104 0.000 1.049 77 H CA 0.989 56.967 56.048 -0.117 0.000 1.334 77 H CB -0.318 29.382 29.762 -0.103 0.000 1.404 77 H HN 0.518 nan 8.280 nan 0.000 0.544 78 A N 0.572 123.391 122.820 -0.002 0.000 1.873 78 A HA -0.131 4.185 4.320 -0.006 0.000 0.215 78 A C 2.607 180.151 177.584 -0.066 0.000 1.186 78 A CA 1.856 53.894 52.037 0.002 0.000 0.616 78 A CB -0.829 18.178 19.000 0.011 0.000 0.823 78 A HN 0.312 nan 8.150 nan 0.000 0.442 79 T N 0.200 114.661 114.554 -0.155 0.000 2.684 79 T HA -0.165 4.181 4.350 -0.006 0.000 0.267 79 T C 2.022 176.583 174.700 -0.231 0.000 1.036 79 T CA 1.716 63.688 62.100 -0.213 0.000 1.148 79 T CB -0.283 68.409 68.868 -0.293 0.000 0.863 79 T HN 0.259 nan 8.240 nan 0.000 0.436 80 M N 1.314 120.723 119.600 -0.318 0.000 2.065 80 M HA -0.080 4.396 4.480 -0.006 0.000 0.259 80 M C 2.216 178.492 176.300 -0.040 0.000 1.069 80 M CA 1.596 56.739 55.300 -0.262 0.000 1.110 80 M CB -1.139 31.287 32.600 -0.291 0.000 1.328 80 M HN 0.364 nan 8.290 nan 0.000 0.405 81 E N -0.376 119.860 120.200 0.060 0.000 2.338 81 E HA -0.078 4.268 4.350 -0.006 0.000 0.197 81 E C 1.856 178.521 176.600 0.108 0.000 1.007 81 E CA 0.915 57.417 56.400 0.170 0.000 0.849 81 E CB -0.011 29.760 29.700 0.119 0.000 0.774 81 E HN 0.486 nan 8.360 nan 0.000 0.506 82 A N 0.657 123.484 122.820 0.011 0.000 1.975 82 A HA 0.016 4.333 4.320 -0.006 0.000 0.215 82 A C 2.008 179.568 177.584 -0.040 0.000 1.170 82 A CA 0.285 52.306 52.037 -0.026 0.000 0.656 82 A CB -0.154 18.802 19.000 -0.073 0.000 0.821 82 A HN 0.127 nan 8.150 nan 0.000 0.449 83 L N -1.190 119.984 121.223 -0.082 0.000 2.552 83 L HA -0.072 4.264 4.340 -0.006 0.000 0.227 83 L C 2.142 178.943 176.870 -0.115 0.000 1.146 83 L CA 0.612 55.378 54.840 -0.124 0.000 0.858 83 L CB -0.385 41.557 42.059 -0.196 0.000 0.969 83 L HN 0.499 nan 8.230 nan 0.000 0.451 84 H N -0.978 118.076 119.070 -0.026 0.000 2.372 84 H HA -0.047 4.505 4.556 -0.006 0.000 0.301 84 H C 2.254 177.593 175.328 0.019 0.000 1.065 84 H CA 1.323 57.371 56.048 0.000 0.000 1.364 84 H CB -0.002 29.767 29.762 0.011 0.000 1.406 84 H HN 0.279 nan 8.280 nan 0.000 0.521 85 G N -0.217 108.673 108.800 0.151 0.000 2.432 85 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.219 85 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.219 85 G C 1.647 176.611 174.900 0.105 0.000 1.135 85 G CA 1.107 46.286 45.100 0.131 0.000 0.767 85 G HN 0.244 nan 8.290 nan 0.000 0.550 86 V N 1.393 121.337 119.914 0.050 0.000 2.346 86 V HA -0.113 4.004 4.120 -0.006 0.000 0.244 86 V C 3.203 179.309 176.094 0.020 0.000 1.037 86 V CA 2.347 64.663 62.300 0.025 0.000 1.029 86 V CB -0.681 31.124 31.823 -0.030 0.000 0.663 86 V HN 0.606 nan 8.190 nan 0.000 0.454 87 T N -2.686 111.865 114.554 -0.005 0.000 3.054 87 T HA 0.022 4.369 4.350 -0.006 0.000 0.259 87 T C 0.957 175.675 174.700 0.030 0.000 1.092 87 T CA -0.025 62.069 62.100 -0.010 0.000 1.121 87 T CB -0.209 68.623 68.868 -0.060 0.000 0.912 87 T HN 0.383 nan 8.240 nan 0.000 0.489 88 R N 1.302 121.842 120.500 0.066 0.000 3.059 88 R HA -0.102 4.234 4.340 -0.006 0.000 0.251 88 R C 1.123 177.472 176.300 0.081 0.000 0.886 88 R CA 0.289 56.443 56.100 0.090 0.000 0.634 88 R CB -1.814 28.536 30.300 0.084 0.000 1.282 88 R HN 0.848 nan 8.270 nan 0.000 0.487 89 G N -0.651 108.212 108.800 0.105 0.000 2.981 89 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.198 89 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.198 89 G C -0.735 174.202 174.900 0.061 0.000 1.806 89 G CA -0.171 44.980 45.100 0.086 0.000 1.374 89 G HN 0.261 nan 8.290 nan 0.000 0.555 90 E N 0.887 121.103 120.200 0.026 0.000 2.113 90 E HA 0.475 4.821 4.350 -0.006 0.000 0.273 90 E C -0.096 176.484 176.600 -0.034 0.000 0.924 90 E CA -0.659 55.743 56.400 0.002 0.000 0.764 90 E CB 1.517 31.220 29.700 0.004 0.000 1.104 90 E HN 0.455 nan 8.360 nan 0.000 0.406 91 M N 4.713 124.271 119.600 -0.069 0.000 3.700 91 M HA 0.148 4.624 4.480 -0.006 0.000 0.190 91 M C -1.176 175.077 176.300 -0.078 0.000 1.422 91 M CA 0.285 55.514 55.300 -0.117 0.000 1.646 91 M CB -0.506 31.982 32.600 -0.188 0.000 1.154 91 M HN 0.293 nan 8.290 nan 0.000 0.506 92 L N -0.151 121.039 121.223 -0.056 0.000 2.370 92 L HA 0.514 4.850 4.340 -0.006 0.000 0.266 92 L C -0.207 176.632 176.870 -0.051 0.000 1.002 92 L CA -0.820 53.993 54.840 -0.046 0.000 0.818 92 L CB 1.965 44.008 42.059 -0.027 0.000 1.325 92 L HN 0.351 nan 8.230 nan 0.000 0.418 93 L N 0.705 121.893 121.223 -0.058 0.000 3.569 93 L HA 0.368 4.704 4.340 -0.006 0.000 0.178 93 L C 2.172 179.011 176.870 -0.053 0.000 1.286 93 L CA 0.671 55.474 54.840 -0.063 0.000 0.952 93 L CB -0.717 41.292 42.059 -0.083 0.000 1.540 93 L HN 0.811 nan 8.230 nan 0.000 0.661 94 G N 0.386 109.152 108.800 -0.058 0.000 2.469 94 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.220 94 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.220 94 G C 1.669 176.552 174.900 -0.029 0.000 1.136 94 G CA 1.344 46.417 45.100 -0.044 0.000 0.759 94 G HN 0.480 nan 8.290 nan 0.000 0.562 95 S N -0.222 115.463 115.700 -0.024 0.000 2.507 95 S HA 0.171 4.637 4.470 -0.006 0.000 0.235 95 S C 1.633 176.225 174.600 -0.014 0.000 0.988 95 S CA 0.397 58.589 58.200 -0.014 0.000 0.944 95 S CB -0.082 63.113 63.200 -0.007 0.000 0.762 95 S HN 0.249 nan 8.310 nan 0.000 0.526 96 L N 1.143 122.355 121.223 -0.020 0.000 3.017 96 L HA 0.428 4.764 4.340 -0.006 0.000 0.255 96 L C 0.138 176.995 176.870 -0.021 0.000 1.247 96 L CA -0.418 54.412 54.840 -0.017 0.000 1.038 96 L CB 0.081 42.129 42.059 -0.018 0.000 1.380 96 L HN 0.227 nan 8.230 nan 0.000 0.548 97 L N 1.792 123.001 121.223 -0.023 0.000 3.742 97 L HA -0.258 4.078 4.340 -0.006 0.000 0.431 97 L C 0.399 177.248 176.870 -0.034 0.000 1.220 97 L CA 1.191 56.016 54.840 -0.025 0.000 0.863 97 L CB -0.940 41.108 42.059 -0.018 0.000 1.751 97 L HN 0.639 nan 8.230 nan 0.000 0.922 98 R N -1.825 118.649 120.500 -0.043 0.000 2.808 98 R HA 0.875 5.211 4.340 -0.006 0.000 0.272 98 R C -0.608 175.654 176.300 -0.063 0.000 0.995 98 R CA -0.371 55.696 56.100 -0.056 0.000 0.917 98 R CB 2.044 32.307 30.300 -0.062 0.000 1.217 98 R HN 0.078 nan 8.270 nan 0.000 0.471 99 T N 0.417 114.928 114.554 -0.072 0.000 2.901 99 T HA 0.613 4.959 4.350 -0.006 0.000 0.293 99 T C -1.186 173.464 174.700 -0.084 0.000 1.084 99 T CA -0.538 61.518 62.100 -0.074 0.000 1.008 99 T CB 1.764 70.594 68.868 -0.063 0.000 1.170 99 T HN 0.633 nan 8.240 nan 0.000 0.509 100 V N 0.109 119.975 119.914 -0.081 0.000 2.735 100 V HA 0.998 5.114 4.120 -0.006 0.000 0.310 100 V C 0.030 176.080 176.094 -0.073 0.000 1.061 100 V CA -0.767 61.483 62.300 -0.084 0.000 0.913 100 V CB 1.607 33.381 31.823 -0.082 0.000 1.005 100 V HN 1.105 nan 8.190 nan 0.000 0.428 101 G N 4.132 112.882 108.800 -0.083 0.000 2.744 101 G HA2 0.666 4.622 3.960 -0.006 0.000 0.309 101 G HA3 0.666 4.622 3.960 -0.006 0.000 0.309 101 G C -1.049 173.799 174.900 -0.087 0.000 1.328 101 G CA -0.524 44.533 45.100 -0.072 0.000 1.034 101 G HN 0.754 nan 8.290 nan 0.000 0.518 102 L N 1.084 122.279 121.223 -0.046 0.000 2.303 102 L HA 0.744 5.080 4.340 -0.006 0.000 0.266 102 L C 0.138 177.020 176.870 0.019 0.000 1.011 102 L CA -1.286 53.538 54.840 -0.028 0.000 0.818 102 L CB 2.736 44.801 42.059 0.010 0.000 1.326 102 L HN 0.465 nan 8.230 nan 0.000 0.435 103 R N 1.224 121.745 120.500 0.035 0.000 2.575 103 R HA 0.627 4.963 4.340 -0.006 0.000 0.293 103 R C -1.690 174.655 176.300 0.075 0.000 0.983 103 R CA -0.470 55.634 56.100 0.007 0.000 0.887 103 R CB 1.613 31.938 30.300 0.041 0.000 1.184 103 R HN 0.474 nan 8.270 nan 0.000 0.445 104 F N 1.304 121.250 119.950 -0.007 0.000 2.588 104 F HA 0.906 5.430 4.527 -0.006 0.000 0.314 104 F C -1.487 174.300 175.800 -0.021 0.000 1.069 104 F CA -1.232 56.752 58.000 -0.027 0.000 0.931 104 F CB 2.034 41.009 39.000 -0.041 0.000 1.260 104 F HN 0.531 nan 8.300 nan 0.000 0.465 105 A N 2.231 125.174 122.820 0.204 0.000 2.375 105 A HA 0.713 5.029 4.320 -0.006 0.000 0.295 105 A C -1.862 175.810 177.584 0.147 0.000 1.066 105 A CA -0.754 51.347 52.037 0.107 0.000 0.722 105 A CB 1.261 20.265 19.000 0.006 0.000 1.206 105 A HN 0.790 nan 8.150 nan 0.000 0.435 106 V N 3.405 123.419 119.914 0.167 0.000 2.357 106 V HA 0.468 4.584 4.120 -0.006 0.000 0.284 106 V C -0.656 175.489 176.094 0.085 0.000 1.018 106 V CA -0.385 61.988 62.300 0.121 0.000 0.841 106 V CB 1.065 32.971 31.823 0.138 0.000 0.991 106 V HN 0.763 nan 8.190 nan 0.000 0.437 107 L N 5.839 127.100 121.223 0.063 0.000 2.325 107 L HA 0.640 4.976 4.340 -0.006 0.000 0.281 107 L C -0.169 176.815 176.870 0.189 0.000 1.004 107 L CA -0.175 54.700 54.840 0.059 0.000 0.823 107 L CB 1.461 43.449 42.059 -0.118 0.000 1.236 107 L HN 0.675 nan 8.230 nan 0.000 0.415 108 R N 3.692 124.372 120.500 0.300 0.000 2.393 108 R HA 0.829 5.166 4.340 -0.006 0.000 0.315 108 R C -0.806 175.791 176.300 0.494 0.000 0.952 108 R CA -0.166 56.146 56.100 0.353 0.000 0.842 108 R CB 1.438 31.864 30.300 0.210 0.000 1.163 108 R HN 0.834 nan 8.270 nan 0.000 0.450 109 G N 2.114 111.200 108.800 0.477 0.000 2.316 109 G HA2 -0.002 3.954 3.960 -0.006 0.000 0.296 109 G HA3 -0.002 3.954 3.960 -0.006 0.000 0.296 109 G C -1.970 172.992 174.900 0.104 0.000 1.399 109 G CA -0.965 44.178 45.100 0.072 0.000 0.833 109 G HN 0.534 nan 8.290 nan 0.000 0.565 110 N N 0.963 119.592 118.700 -0.118 0.000 2.422 110 N HA 0.509 5.245 4.740 -0.006 0.000 0.264 110 N C -1.338 174.201 175.510 0.048 0.000 1.063 110 N CA -2.148 50.966 53.050 0.106 0.000 0.959 110 N CB 1.849 40.396 38.487 0.100 0.000 1.087 110 N HN 0.222 nan 8.380 nan 0.000 0.483 111 P HA 0.128 nan 4.420 nan 0.000 0.266 111 P C -0.865 176.369 177.300 -0.109 0.000 1.381 111 P CA 0.089 63.252 63.100 0.104 0.000 0.940 111 P CB 0.077 31.799 31.700 0.037 0.000 1.435 112 Y N -0.127 120.139 120.300 -0.057 0.000 2.496 112 Y HA 0.431 4.977 4.550 -0.006 0.000 0.331 112 Y C 2.264 178.151 175.900 -0.023 0.000 1.140 112 Y CA -0.100 57.968 58.100 -0.053 0.000 1.166 112 Y CB 0.480 38.906 38.460 -0.057 0.000 1.249 112 Y HN -0.210 nan 8.280 nan 0.000 0.479 113 E N 0.288 120.558 120.200 0.117 0.000 2.150 113 E HA -0.042 4.304 4.350 -0.006 0.000 0.193 113 E C 0.480 177.127 176.600 0.080 0.000 0.985 113 E CA 1.353 57.794 56.400 0.067 0.000 0.814 113 E CB -0.254 29.472 29.700 0.044 0.000 0.752 113 E HN 0.435 nan 8.360 nan 0.000 0.466 114 S N -0.051 115.719 115.700 0.118 0.000 2.475 114 S HA 0.484 4.950 4.470 -0.006 0.000 0.281 114 S C 1.380 176.027 174.600 0.077 0.000 1.198 114 S CA 0.211 58.459 58.200 0.079 0.000 1.063 114 S CB 1.516 64.757 63.200 0.068 0.000 0.972 114 S HN 0.655 nan 8.310 nan 0.000 0.486 115 E N 2.240 122.469 120.200 0.048 0.000 2.268 115 E HA -0.028 4.318 4.350 -0.006 0.000 0.195 115 E C 1.967 178.591 176.600 0.040 0.000 0.995 115 E CA 1.283 57.707 56.400 0.040 0.000 0.836 115 E CB -0.666 29.045 29.700 0.019 0.000 0.763 115 E HN 0.815 nan 8.360 nan 0.000 0.491 116 A N 0.929 123.767 122.820 0.031 0.000 2.070 116 A HA -0.121 4.196 4.320 -0.006 0.000 0.220 116 A C 1.976 179.574 177.584 0.023 0.000 1.159 116 A CA 1.356 53.405 52.037 0.020 0.000 0.656 116 A CB -0.083 18.924 19.000 0.011 0.000 0.800 116 A HN 0.381 nan 8.150 nan 0.000 0.453 117 E N -0.314 119.900 120.200 0.024 0.000 2.401 117 E HA 0.106 4.452 4.350 -0.006 0.000 0.199 117 E C 1.367 178.076 176.600 0.181 0.000 1.023 117 E CA 0.665 57.081 56.400 0.026 0.000 0.859 117 E CB -0.803 28.775 29.700 -0.202 0.000 0.780 117 E HN 0.742 nan 8.360 nan 0.000 0.523 118 G N 1.432 110.311 108.800 0.132 0.000 2.804 118 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.230 118 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.230 118 G C -0.684 174.360 174.900 0.240 0.000 1.386 118 G CA -0.143 45.028 45.100 0.118 0.000 0.875 118 G HN 0.162 nan 8.290 nan 0.000 0.557 119 D N -0.484 120.003 120.400 0.144 0.000 2.304 119 D HA 0.630 5.267 4.640 -0.006 0.000 0.247 119 D C -0.011 176.410 176.300 0.203 0.000 1.089 119 D CA 0.402 54.529 54.000 0.213 0.000 0.910 119 D CB 0.599 41.457 40.800 0.097 0.000 1.199 119 D HN 0.460 nan 8.370 nan 0.000 0.426 120 W N 0.945 122.329 121.300 0.140 0.000 2.929 120 W HA 0.630 5.287 4.660 -0.005 0.000 0.345 120 W C -0.560 176.061 176.519 0.171 0.000 1.151 120 W CA -0.846 56.598 57.345 0.166 0.000 1.111 120 W CB 1.055 30.652 29.460 0.228 0.000 1.449 120 W HN 0.105 nan 8.180 nan 0.000 0.572 121 I N 1.515 122.310 120.570 0.375 0.000 2.686 121 I HA 0.798 4.964 4.170 -0.006 0.000 0.295 121 I C -1.166 175.085 176.117 0.224 0.000 1.114 121 I CA -0.825 60.624 61.300 0.249 0.000 1.038 121 I CB 1.471 39.548 38.000 0.128 0.000 1.238 121 I HN 0.492 nan 8.210 nan 0.000 0.420 122 A N 6.388 129.306 122.820 0.163 0.000 2.401 122 A HA 0.811 5.127 4.320 -0.006 0.000 0.310 122 A C -1.627 175.994 177.584 0.061 0.000 1.075 122 A CA -0.508 51.596 52.037 0.111 0.000 0.746 122 A CB 1.902 20.952 19.000 0.083 0.000 1.277 122 A HN 0.443 nan 8.150 nan 0.000 0.425 123 V N 2.125 122.059 119.914 0.033 0.000 2.380 123 V HA 0.449 4.565 4.120 -0.006 0.000 0.286 123 V C -0.073 176.003 176.094 -0.030 0.000 1.015 123 V CA -0.391 61.911 62.300 0.003 0.000 0.834 123 V CB 1.154 32.956 31.823 -0.035 0.000 1.009 123 V HN 0.849 nan 8.190 nan 0.000 0.428 124 S N 6.011 121.692 115.700 -0.033 0.000 2.509 124 S HA 0.831 5.297 4.470 -0.006 0.000 0.297 124 S C -0.470 174.062 174.600 -0.113 0.000 1.118 124 S CA -0.569 57.554 58.200 -0.129 0.000 1.074 124 S CB 1.448 64.579 63.200 -0.114 0.000 1.038 124 S HN 0.519 nan 8.310 nan 0.000 0.498 125 L N 2.716 123.786 121.223 -0.255 0.000 2.354 125 L HA 0.704 5.040 4.340 -0.006 0.000 0.264 125 L C -1.339 175.446 176.870 -0.142 0.000 1.008 125 L CA -0.956 53.809 54.840 -0.125 0.000 0.819 125 L CB 1.663 43.660 42.059 -0.104 0.000 1.339 125 L HN 0.705 nan 8.230 nan 0.000 0.420 126 Y N 0.601 120.836 120.300 -0.107 0.000 2.521 126 Y HA 0.726 5.272 4.550 -0.006 0.000 0.332 126 Y C -0.308 175.610 175.900 0.029 0.000 1.121 126 Y CA -0.033 58.063 58.100 -0.007 0.000 1.037 126 Y CB 2.103 40.605 38.460 0.069 0.000 1.330 126 Y HN 0.742 nan 8.280 nan 0.000 0.452 127 G N 1.619 109.863 108.800 -0.926 0.000 2.455 127 G HA2 0.429 4.386 3.960 -0.006 0.000 0.223 127 G HA3 0.429 4.386 3.960 -0.006 0.000 0.223 127 G C -1.186 173.425 174.900 -0.482 0.000 1.226 127 G CA -0.192 44.510 45.100 -0.664 0.000 0.948 127 G HN 1.136 nan 8.290 nan 0.000 0.478 128 T N -1.722 112.678 114.554 -0.258 0.000 2.908 128 T HA 0.768 5.114 4.350 -0.006 0.000 0.290 128 T C -0.751 173.860 174.700 -0.149 0.000 1.034 128 T CA -0.591 61.404 62.100 -0.174 0.000 1.010 128 T CB 2.116 70.904 68.868 -0.132 0.000 1.068 128 T HN 1.214 nan 8.240 nan 0.000 0.481 129 I N 1.445 121.908 120.570 -0.178 0.000 2.478 129 I HA 0.699 4.865 4.170 -0.006 0.000 0.287 129 I C -0.013 175.941 176.117 -0.270 0.000 1.042 129 I CA -0.137 61.046 61.300 -0.194 0.000 1.067 129 I CB 1.069 38.968 38.000 -0.168 0.000 1.233 129 I HN 1.111 nan 8.210 nan 0.000 0.431 130 G N 4.513 113.204 108.800 -0.182 0.000 2.578 130 G HA2 0.679 4.635 3.960 -0.006 0.000 0.302 130 G HA3 0.679 4.635 3.960 -0.006 0.000 0.302 130 G C -1.444 173.396 174.900 -0.101 0.000 1.243 130 G CA -0.071 44.931 45.100 -0.163 0.000 0.843 130 G HN 0.806 nan 8.290 nan 0.000 0.486 131 A N 0.243 123.019 122.820 -0.073 0.000 2.280 131 A HA 0.713 5.029 4.320 -0.006 0.000 0.268 131 A C -0.611 176.945 177.584 -0.048 0.000 1.111 131 A CA -0.401 51.605 52.037 -0.051 0.000 0.814 131 A CB 0.276 19.254 19.000 -0.036 0.000 1.093 131 A HN 0.393 nan 8.150 nan 0.000 0.498 132 P HA -0.096 nan 4.420 nan 0.000 0.218 132 P C 0.392 177.674 177.300 -0.031 0.000 1.148 132 P CA 1.028 64.107 63.100 -0.035 0.000 0.822 132 P CB -0.241 31.442 31.700 -0.028 0.000 0.784 133 I N -0.404 120.150 120.570 -0.027 0.000 2.754 133 I HA 0.012 4.178 4.170 -0.006 0.000 0.285 133 I C 2.319 178.421 176.117 -0.026 0.000 1.166 133 I CA 0.089 61.376 61.300 -0.022 0.000 1.417 133 I CB 0.251 38.240 38.000 -0.018 0.000 1.382 133 I HN -0.111 nan 8.210 nan 0.000 0.588 134 K N 4.990 125.377 120.400 -0.021 0.000 1.987 134 K HA -0.150 4.166 4.320 -0.006 0.000 0.216 134 K C 1.954 178.541 176.600 -0.021 0.000 1.051 134 K CA 1.920 58.194 56.287 -0.022 0.000 0.942 134 K CB -1.738 30.753 32.500 -0.016 0.000 0.722 134 K HN 0.972 nan 8.250 nan 0.000 0.444 135 G N 0.538 109.329 108.800 -0.015 0.000 2.394 135 G HA2 0.090 4.046 3.960 -0.006 0.000 0.215 135 G HA3 0.090 4.046 3.960 -0.006 0.000 0.215 135 G C 0.860 175.753 174.900 -0.012 0.000 1.165 135 G CA 0.489 45.583 45.100 -0.011 0.000 0.784 135 G HN 0.473 nan 8.290 nan 0.000 0.535 136 L N 2.282 123.496 121.223 -0.016 0.000 2.704 136 L HA 0.257 4.594 4.340 -0.006 0.000 0.279 136 L C 0.379 177.225 176.870 -0.040 0.000 1.147 136 L CA 0.176 55.005 54.840 -0.018 0.000 0.994 136 L CB -0.730 41.318 42.059 -0.019 0.000 1.332 136 L HN 0.560 nan 8.230 nan 0.000 0.471 137 E N 1.983 122.162 120.200 -0.034 0.000 2.383 137 E HA 0.349 4.695 4.350 -0.006 0.000 0.274 137 E C -1.594 174.998 176.600 -0.014 0.000 1.205 137 E CA -0.953 55.390 56.400 -0.095 0.000 0.912 137 E CB 1.083 30.718 29.700 -0.109 0.000 1.345 137 E HN 0.533 nan 8.360 nan 0.000 0.413 138 H N -1.215 117.847 119.070 -0.013 0.000 2.959 138 H HA 0.585 5.137 4.556 -0.006 0.000 0.296 138 H C -0.891 174.430 175.328 -0.012 0.000 1.421 138 H CA -0.934 55.112 56.048 -0.004 0.000 1.206 138 H CB 0.542 30.309 29.762 0.008 0.000 1.891 138 H HN 0.532 nan 8.280 nan 0.000 0.573 139 E N -0.398 119.982 120.200 0.300 0.000 2.374 139 E HA 0.405 4.751 4.350 -0.006 0.000 0.260 139 E C -0.628 176.124 176.600 0.253 0.000 1.101 139 E CA -0.378 56.133 56.400 0.185 0.000 0.907 139 E CB 1.060 30.895 29.700 0.224 0.000 1.014 139 E HN 0.531 nan 8.360 nan 0.000 0.427 140 T N 1.620 116.256 114.554 0.137 0.000 3.071 140 T HA 0.447 4.793 4.350 -0.006 0.000 0.311 140 T C -1.959 172.897 174.700 0.261 0.000 1.042 140 T CA -0.573 61.632 62.100 0.174 0.000 1.028 140 T CB 0.328 69.231 68.868 0.058 0.000 1.068 140 T HN 0.347 nan 8.240 nan 0.000 0.451 141 F N 2.741 122.773 119.950 0.138 0.000 2.563 141 F HA 0.822 5.346 4.527 -0.006 0.000 0.316 141 F C 0.058 175.920 175.800 0.103 0.000 1.076 141 F CA -0.087 58.011 58.000 0.163 0.000 0.921 141 F CB 2.312 41.411 39.000 0.164 0.000 1.209 141 F HN 0.789 nan 8.300 nan 0.000 0.462 142 G N 3.137 111.680 108.800 -0.428 0.000 2.715 142 G HA2 0.533 4.489 3.960 -0.006 0.000 0.297 142 G HA3 0.533 4.489 3.960 -0.006 0.000 0.297 142 G C -2.601 172.121 174.900 -0.296 0.000 1.386 142 G CA -0.577 44.408 45.100 -0.191 0.000 1.157 142 G HN 0.611 nan 8.290 nan 0.000 0.585 143 V N 1.098 120.956 119.914 -0.094 0.000 2.487 143 V HA 0.878 4.994 4.120 -0.006 0.000 0.298 143 V C 0.529 176.637 176.094 0.023 0.000 1.028 143 V CA -0.247 62.027 62.300 -0.044 0.000 0.860 143 V CB 1.915 33.773 31.823 0.058 0.000 0.991 143 V HN 1.129 nan 8.190 nan 0.000 0.427 144 G N 4.788 113.600 108.800 0.020 0.000 2.557 144 G HA2 0.749 4.705 3.960 -0.006 0.000 0.310 144 G HA3 0.749 4.705 3.960 -0.006 0.000 0.310 144 G C -1.056 173.899 174.900 0.091 0.000 1.328 144 G CA -0.423 44.710 45.100 0.055 0.000 0.945 144 G HN 0.609 nan 8.290 nan 0.000 0.494 145 I N 2.749 123.403 120.570 0.140 0.000 2.420 145 I HA 0.276 4.442 4.170 -0.006 0.000 0.282 145 I C -0.656 175.655 176.117 0.324 0.000 1.019 145 I CA -0.817 60.618 61.300 0.224 0.000 1.130 145 I CB 1.734 39.861 38.000 0.212 0.000 1.262 145 I HN 0.295 nan 8.210 nan 0.000 0.454 146 N N 4.910 123.795 118.700 0.309 0.000 2.402 146 N HA 0.378 5.114 4.740 -0.006 0.000 0.294 146 N C -0.739 174.855 175.510 0.140 0.000 1.203 146 N CA -0.512 52.679 53.050 0.236 0.000 0.838 146 N CB 1.342 39.862 38.487 0.056 0.000 1.306 146 N HN 0.496 nan 8.380 nan 0.000 0.510 147 H N 0.922 119.732 119.070 -0.434 0.000 2.508 147 H HA 0.636 5.188 4.556 -0.006 0.000 0.358 147 H C -0.309 174.708 175.328 -0.518 0.000 1.212 147 H CA -0.372 54.983 56.048 -1.156 0.000 1.356 147 H CB 1.467 30.311 29.762 -1.529 0.000 1.525 147 H HN 0.558 nan 8.280 nan 0.000 0.578 148 I N 0.000 120.227 120.570 -0.572 0.000 2.984 148 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 148 I CA 0.000 61.081 61.300 -0.365 0.000 1.566 148 I CB 0.000 37.880 38.000 -0.200 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494