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 3ipr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLGIVIATHG ALSDGAKDAA TVIMGATENI ETVNLNSGDD VQALGGQIKT DATA SEQUENCE AIENVQQGDG VLVMVDLLSA SPYNQAVLVI NELEPALQKK IFVVSGTNLP DATA SEQUENCE MVLEAINHQL LGTPIAEAAQ AIVAQGKESV QAWDISMTS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 L N 3.363 124.597 121.223 0.018 0.000 2.559 2 L HA 0.554 4.894 4.340 0.000 0.000 0.282 2 L C 0.055 176.939 176.870 0.023 0.000 1.232 2 L CA 1.266 56.119 54.840 0.021 0.000 0.885 2 L CB 0.624 42.697 42.059 0.023 0.000 1.131 2 L HN 0.685 nan 8.230 nan 0.000 0.498 3 G N 5.895 114.711 108.800 0.026 0.000 2.389 3 G HA2 0.632 4.592 3.960 0.000 0.000 0.328 3 G HA3 0.632 4.592 3.960 0.000 0.000 0.328 3 G C -0.953 173.965 174.900 0.030 0.000 1.133 3 G CA -0.655 44.460 45.100 0.025 0.000 0.891 3 G HN 0.687 nan 8.290 nan 0.000 0.485 4 I N 1.021 121.608 120.570 0.028 0.000 2.465 4 I HA 0.367 4.537 4.170 0.000 0.000 0.291 4 I C -0.690 175.444 176.117 0.028 0.000 1.014 4 I CA -0.966 60.353 61.300 0.032 0.000 1.093 4 I CB 2.513 40.531 38.000 0.031 0.000 1.267 4 I HN 0.068 nan 8.210 nan 0.000 0.431 5 V N 7.172 127.106 119.914 0.032 0.000 2.487 5 V HA 0.471 4.591 4.120 0.000 0.000 0.298 5 V C -0.215 175.898 176.094 0.033 0.000 1.028 5 V CA -0.437 61.879 62.300 0.027 0.000 0.860 5 V CB 2.101 33.938 31.823 0.022 0.000 0.991 5 V HN 0.462 nan 8.190 nan 0.000 0.427 6 I N 4.489 125.076 120.570 0.029 0.000 2.354 6 I HA 0.704 4.874 4.170 0.000 0.000 0.286 6 I C 0.252 176.388 176.117 0.031 0.000 1.007 6 I CA -0.394 60.927 61.300 0.035 0.000 1.167 6 I CB 1.604 39.624 38.000 0.033 0.000 1.320 6 I HN 0.660 nan 8.210 nan 0.000 0.458 7 A N 4.988 127.830 122.820 0.036 0.000 2.304 7 A HA 0.881 5.201 4.320 0.000 0.000 0.314 7 A C -0.103 177.505 177.584 0.041 0.000 1.187 7 A CA -0.366 51.685 52.037 0.025 0.000 0.810 7 A CB 1.103 20.110 19.000 0.013 0.000 1.183 7 A HN 0.719 nan 8.150 nan 0.000 0.487 8 T N -0.506 114.067 114.554 0.032 0.000 2.762 8 T HA 0.601 4.951 4.350 0.000 0.000 0.301 8 T C -0.627 174.099 174.700 0.042 0.000 1.299 8 T CA -0.733 61.415 62.100 0.081 0.000 1.005 8 T CB 0.405 69.336 68.868 0.106 0.000 1.377 8 T HN 0.585 nan 8.240 nan 0.000 0.504 9 H N 0.161 119.245 119.070 0.024 0.000 2.707 9 H HA 0.561 5.117 4.556 -0.000 0.000 0.359 9 H C 1.517 176.854 175.328 0.016 0.000 1.113 9 H CA 1.525 57.585 56.048 0.019 0.000 1.422 9 H CB 0.084 29.857 29.762 0.018 0.000 1.443 9 H HN 1.261 nan 8.280 nan 0.000 0.591 10 G N 0.974 109.841 108.800 0.111 0.000 2.591 10 G HA2 -0.256 3.704 3.960 0.000 0.000 0.278 10 G HA3 -0.256 3.704 3.960 0.000 0.000 0.278 10 G C 0.880 175.809 174.900 0.050 0.000 1.293 10 G CA 0.309 45.450 45.100 0.069 0.000 0.930 10 G HN 0.962 nan 8.290 nan 0.000 0.562 11 A N -0.955 121.889 122.820 0.040 0.000 2.276 11 A HA 0.451 4.771 4.320 0.000 0.000 0.212 11 A C 2.213 179.816 177.584 0.032 0.000 1.230 11 A CA 1.539 53.593 52.037 0.030 0.000 0.844 11 A CB -0.197 18.816 19.000 0.023 0.000 0.860 11 A HN 1.662 nan 8.150 nan 0.000 0.486 12 L N 0.940 122.189 121.223 0.044 0.000 2.081 12 L HA -0.207 4.133 4.340 0.000 0.000 0.212 12 L C 2.615 179.508 176.870 0.037 0.000 1.080 12 L CA 2.919 57.784 54.840 0.042 0.000 0.754 12 L CB -0.760 41.333 42.059 0.058 0.000 0.893 12 L HN 0.499 nan 8.230 nan 0.000 0.433 13 S N -2.062 113.661 115.700 0.038 0.000 2.423 13 S HA -0.148 4.322 4.470 0.000 0.000 0.231 13 S C 1.676 176.290 174.600 0.024 0.000 1.014 13 S CA 1.050 59.269 58.200 0.032 0.000 0.965 13 S CB -0.667 62.551 63.200 0.030 0.000 0.785 13 S HN 0.571 nan 8.310 nan 0.000 0.495 14 D N 1.681 122.094 120.400 0.021 0.000 2.194 14 D HA 0.065 4.705 4.640 0.000 0.000 0.204 14 D C 2.135 178.444 176.300 0.015 0.000 0.964 14 D CA 1.138 55.148 54.000 0.016 0.000 0.846 14 D CB -0.623 40.186 40.800 0.014 0.000 0.962 14 D HN 0.580 nan 8.370 nan 0.000 0.490 15 G N 1.160 109.970 108.800 0.017 0.000 2.408 15 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 15 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 15 G C 1.729 176.637 174.900 0.014 0.000 1.150 15 G CA 0.974 46.083 45.100 0.014 0.000 0.776 15 G HN 0.334 nan 8.290 nan 0.000 0.542 16 A N 0.855 123.685 122.820 0.017 0.000 1.877 16 A HA -0.013 4.307 4.320 0.000 0.000 0.216 16 A C 2.205 179.797 177.584 0.013 0.000 1.186 16 A CA 2.112 54.159 52.037 0.017 0.000 0.620 16 A CB -0.440 18.573 19.000 0.022 0.000 0.822 16 A HN 0.388 nan 8.150 nan 0.000 0.443 17 K N -0.534 119.875 120.400 0.014 0.000 2.097 17 K HA -0.221 4.099 4.320 0.000 0.000 0.205 17 K C 1.717 178.322 176.600 0.007 0.000 1.050 17 K CA 1.792 58.085 56.287 0.011 0.000 0.938 17 K CB -0.240 32.267 32.500 0.011 0.000 0.718 17 K HN 0.438 nan 8.250 nan 0.000 0.442 18 D N 0.018 120.422 120.400 0.008 0.000 2.097 18 D HA -0.112 4.528 4.640 0.000 0.000 0.195 18 D C 1.723 178.025 176.300 0.003 0.000 0.989 18 D CA 1.510 55.514 54.000 0.005 0.000 0.827 18 D CB -0.056 40.747 40.800 0.006 0.000 0.966 18 D HN 0.322 nan 8.370 nan 0.000 0.456 19 A N 0.378 123.201 122.820 0.004 0.000 1.940 19 A HA -0.033 4.287 4.320 0.000 0.000 0.219 19 A C 2.331 179.915 177.584 -0.001 0.000 1.176 19 A CA 2.226 54.264 52.037 0.002 0.000 0.631 19 A CB -1.005 17.997 19.000 0.003 0.000 0.814 19 A HN 0.334 nan 8.150 nan 0.000 0.446 20 A N -1.307 121.513 122.820 0.001 0.000 1.969 20 A HA -0.021 4.299 4.320 0.000 0.000 0.218 20 A C 2.248 179.830 177.584 -0.003 0.000 1.169 20 A CA 2.064 54.100 52.037 -0.002 0.000 0.635 20 A CB -1.037 17.963 19.000 0.001 0.000 0.810 20 A HN 0.416 nan 8.150 nan 0.000 0.445 21 T N -0.495 114.058 114.554 -0.001 0.000 2.867 21 T HA -0.072 4.278 4.350 0.000 0.000 0.268 21 T C 1.824 176.522 174.700 -0.004 0.000 1.057 21 T CA 1.421 63.519 62.100 -0.002 0.000 1.136 21 T CB -0.225 68.643 68.868 -0.000 0.000 0.874 21 T HN 0.151 nan 8.240 nan 0.000 0.466 22 V N 1.084 120.996 119.914 -0.004 0.000 2.379 22 V HA -0.052 4.068 4.120 0.000 0.000 0.245 22 V C 2.281 178.371 176.094 -0.008 0.000 1.044 22 V CA 1.332 63.629 62.300 -0.005 0.000 1.036 22 V CB -0.409 31.411 31.823 -0.005 0.000 0.664 22 V HN 0.478 nan 8.190 nan 0.000 0.453 23 I N -1.344 119.221 120.570 -0.008 0.000 2.333 23 I HA -0.191 3.979 4.170 0.000 0.000 0.246 23 I C 2.299 178.408 176.117 -0.012 0.000 1.106 23 I CA 1.430 62.723 61.300 -0.011 0.000 1.411 23 I CB -0.139 37.853 38.000 -0.012 0.000 1.082 23 I HN 0.284 nan 8.210 nan 0.000 0.420 24 M N -0.438 119.155 119.600 -0.011 0.000 2.287 24 M HA 0.112 4.592 4.480 0.000 0.000 0.266 24 M C 1.575 177.869 176.300 -0.010 0.000 1.079 24 M CA 1.533 56.825 55.300 -0.012 0.000 1.146 24 M CB 0.151 32.744 32.600 -0.012 0.000 1.374 24 M HN 0.339 nan 8.290 nan 0.000 0.435 25 G N -1.006 107.790 108.800 -0.008 0.000 2.259 25 G HA2 0.030 3.990 3.960 0.000 0.000 0.217 25 G HA3 0.030 3.990 3.960 0.000 0.000 0.217 25 G C 0.240 175.137 174.900 -0.005 0.000 1.001 25 G CA -0.061 45.035 45.100 -0.007 0.000 0.627 25 G HN 1.041 nan 8.290 nan 0.000 0.501 26 A N -1.619 121.198 122.820 -0.005 0.000 2.515 26 A HA 1.029 5.349 4.320 0.000 0.000 0.292 26 A C -0.329 177.253 177.584 -0.003 0.000 1.065 26 A CA 0.763 52.798 52.037 -0.003 0.000 0.641 26 A CB 0.874 19.872 19.000 -0.003 0.000 1.306 26 A HN 2.146 nan 8.150 nan 0.000 0.441 27 T N -1.718 112.836 114.554 -0.001 0.000 2.932 27 T HA 0.753 5.103 4.350 0.000 0.000 0.318 27 T C -1.071 173.630 174.700 0.002 0.000 1.265 27 T CA -0.391 61.709 62.100 0.001 0.000 1.036 27 T CB 1.870 70.740 68.868 0.002 0.000 1.209 27 T HN 0.975 nan 8.240 nan 0.000 0.484 28 E N 0.922 121.124 120.200 0.004 0.000 2.340 28 E HA 0.520 4.870 4.350 0.000 0.000 0.273 28 E C -0.536 176.069 176.600 0.008 0.000 0.891 28 E CA -0.739 55.664 56.400 0.005 0.000 0.757 28 E CB 1.299 31.002 29.700 0.004 0.000 1.231 28 E HN 0.827 nan 8.360 nan 0.000 0.439 29 N N 1.846 120.551 118.700 0.008 0.000 2.738 29 N HA -0.177 4.563 4.740 0.000 0.000 0.249 29 N C -1.686 173.831 175.510 0.013 0.000 1.047 29 N CA 0.889 53.945 53.050 0.010 0.000 0.707 29 N CB -1.116 37.378 38.487 0.011 0.000 0.937 29 N HN 0.456 nan 8.380 nan 0.000 0.545 30 I N 0.026 120.603 120.570 0.012 0.000 2.466 30 I HA 0.310 4.480 4.170 0.000 0.000 0.289 30 I C 0.175 176.300 176.117 0.012 0.000 1.026 30 I CA -0.787 60.522 61.300 0.014 0.000 1.078 30 I CB 1.773 39.781 38.000 0.014 0.000 1.249 30 I HN -0.032 nan 8.210 nan 0.000 0.429 31 E N 3.741 123.949 120.200 0.014 0.000 2.222 31 E HA 0.601 4.951 4.350 0.000 0.000 0.267 31 E C -0.736 175.871 176.600 0.013 0.000 0.963 31 E CA -0.356 56.050 56.400 0.011 0.000 0.837 31 E CB 2.552 32.258 29.700 0.010 0.000 1.183 31 E HN 0.644 nan 8.360 nan 0.000 0.403 32 T N -2.055 112.506 114.554 0.011 0.000 2.876 32 T HA 0.666 5.016 4.350 0.000 0.000 0.289 32 T C -0.470 174.235 174.700 0.008 0.000 1.014 32 T CA -0.773 61.334 62.100 0.012 0.000 0.986 32 T CB 1.356 70.231 68.868 0.012 0.000 1.021 32 T HN 0.095 nan 8.240 nan 0.000 0.458 33 V N 2.415 122.333 119.914 0.007 0.000 2.638 33 V HA 0.560 4.680 4.120 0.000 0.000 0.306 33 V C -1.028 175.064 176.094 -0.004 0.000 1.052 33 V CA -0.965 61.334 62.300 -0.002 0.000 0.885 33 V CB 2.060 33.880 31.823 -0.006 0.000 0.999 33 V HN 1.038 nan 8.190 nan 0.000 0.424 34 N N 3.295 121.988 118.700 -0.010 0.000 2.272 34 N HA 0.740 5.480 4.740 0.000 0.000 0.305 34 N C -1.332 174.155 175.510 -0.037 0.000 1.103 34 N CA -0.641 52.401 53.050 -0.013 0.000 0.791 34 N CB 2.389 40.877 38.487 0.002 0.000 1.356 34 N HN 0.530 nan 8.380 nan 0.000 0.486 35 L N 1.966 123.150 121.223 -0.065 0.000 2.318 35 L HA 0.538 4.878 4.340 0.000 0.000 0.277 35 L C -1.212 175.631 176.870 -0.044 0.000 1.008 35 L CA -0.465 54.315 54.840 -0.100 0.000 0.846 35 L CB 0.206 42.115 42.059 -0.249 0.000 1.220 35 L HN 0.524 nan 8.230 nan 0.000 0.423 36 N N 2.273 120.964 118.700 -0.015 0.000 2.485 36 N HA 0.356 5.096 4.740 0.000 0.000 0.280 36 N C -0.473 175.048 175.510 0.018 0.000 1.205 36 N CA -0.655 52.402 53.050 0.012 0.000 0.959 36 N CB 1.325 39.818 38.487 0.010 0.000 1.206 36 N HN 0.527 nan 8.380 nan 0.000 0.545 37 S N -0.219 115.499 115.700 0.029 0.000 2.544 37 S HA 0.315 4.785 4.470 0.000 0.000 0.290 37 S C 1.381 175.992 174.600 0.018 0.000 1.276 37 S CA 0.707 58.925 58.200 0.029 0.000 1.075 37 S CB 0.116 63.333 63.200 0.028 0.000 0.849 37 S HN 0.839 nan 8.310 nan 0.000 0.494 38 G N 3.409 112.219 108.800 0.016 0.000 2.258 38 G HA2 -0.210 3.750 3.960 0.000 0.000 0.233 38 G HA3 -0.210 3.750 3.960 0.000 0.000 0.233 38 G C -0.270 174.633 174.900 0.006 0.000 1.006 38 G CA -0.158 44.948 45.100 0.010 0.000 0.620 38 G HN 0.646 nan 8.290 nan 0.000 0.511 39 D N 1.759 122.160 120.400 0.002 0.000 2.455 39 D HA 0.365 5.005 4.640 0.000 0.000 0.241 39 D C 0.007 176.303 176.300 -0.006 0.000 1.138 39 D CA 0.200 54.197 54.000 -0.005 0.000 0.877 39 D CB 0.918 41.709 40.800 -0.014 0.000 1.187 39 D HN 0.242 nan 8.370 nan 0.000 0.451 40 D N 1.348 121.744 120.400 -0.007 0.000 2.317 40 D HA -0.006 4.634 4.640 0.000 0.000 0.252 40 D C 1.365 177.658 176.300 -0.012 0.000 1.174 40 D CA -0.535 53.462 54.000 -0.006 0.000 0.866 40 D CB 1.288 42.085 40.800 -0.004 0.000 1.127 40 D HN 0.135 nan 8.370 nan 0.000 0.467 41 V N 2.678 122.585 119.914 -0.012 0.000 3.026 41 V HA -0.160 3.960 4.120 0.000 0.000 0.265 41 V C 1.784 177.868 176.094 -0.017 0.000 1.121 41 V CA 1.220 63.508 62.300 -0.019 0.000 1.142 41 V CB -0.329 31.485 31.823 -0.015 0.000 0.730 41 V HN 0.548 nan 8.190 nan 0.000 0.503 42 Q N 1.381 121.174 119.800 -0.011 0.000 2.291 42 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 42 Q C 1.957 177.948 176.000 -0.014 0.000 0.976 42 Q CA 2.036 57.832 55.803 -0.011 0.000 0.875 42 Q CB -0.164 28.570 28.738 -0.008 0.000 0.927 42 Q HN 0.793 nan 8.270 nan 0.000 0.450 43 A N -0.087 122.724 122.820 -0.015 0.000 2.275 43 A HA 0.055 4.375 4.320 0.000 0.000 0.212 43 A C 1.771 179.343 177.584 -0.020 0.000 1.201 43 A CA -0.010 52.018 52.037 -0.015 0.000 0.843 43 A CB -0.101 18.892 19.000 -0.013 0.000 0.873 43 A HN 0.345 nan 8.150 nan 0.000 0.492 44 L N 0.124 121.332 121.223 -0.025 0.000 2.056 44 L HA 0.050 4.390 4.340 0.000 0.000 0.207 44 L C 2.340 179.192 176.870 -0.029 0.000 1.078 44 L CA 2.119 56.940 54.840 -0.032 0.000 0.749 44 L CB -0.981 41.052 42.059 -0.044 0.000 0.901 44 L HN 0.309 nan 8.230 nan 0.000 0.433 45 G N -0.872 107.911 108.800 -0.028 0.000 2.476 45 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 45 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 45 G C 1.545 176.431 174.900 -0.024 0.000 1.164 45 G CA 0.716 45.798 45.100 -0.029 0.000 0.768 45 G HN 0.578 nan 8.290 nan 0.000 0.560 46 G N 0.155 108.943 108.800 -0.020 0.000 2.440 46 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 46 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 46 G C 1.844 176.735 174.900 -0.015 0.000 1.154 46 G CA 1.198 46.289 45.100 -0.016 0.000 0.767 46 G HN 0.540 nan 8.290 nan 0.000 0.552 47 Q N -0.210 119.581 119.800 -0.016 0.000 2.079 47 Q HA 0.046 4.386 4.340 0.000 0.000 0.200 47 Q C 2.610 178.602 176.000 -0.013 0.000 0.974 47 Q CA 0.948 56.742 55.803 -0.014 0.000 0.840 47 Q CB -0.194 28.535 28.738 -0.015 0.000 0.898 47 Q HN 0.521 nan 8.270 nan 0.000 0.430 48 I N 0.914 121.474 120.570 -0.018 0.000 2.286 48 I HA -0.281 3.889 4.170 0.000 0.000 0.248 48 I C 2.528 178.636 176.117 -0.014 0.000 1.115 48 I CA 1.099 62.390 61.300 -0.016 0.000 1.392 48 I CB -0.259 37.726 38.000 -0.024 0.000 1.065 48 I HN 0.172 nan 8.210 nan 0.000 0.418 49 K N 0.706 121.096 120.400 -0.017 0.000 2.025 49 K HA -0.152 4.168 4.320 0.000 0.000 0.207 49 K C 2.101 178.695 176.600 -0.009 0.000 1.049 49 K CA 1.825 58.103 56.287 -0.015 0.000 0.933 49 K CB -0.085 32.405 32.500 -0.017 0.000 0.714 49 K HN 0.181 nan 8.250 nan 0.000 0.438 50 T N 0.964 115.513 114.554 -0.008 0.000 2.759 50 T HA -0.154 4.196 4.350 0.000 0.000 0.269 50 T C 1.798 176.496 174.700 -0.003 0.000 1.042 50 T CA 1.378 63.475 62.100 -0.005 0.000 1.140 50 T CB -0.247 68.618 68.868 -0.005 0.000 0.864 50 T HN 0.416 nan 8.240 nan 0.000 0.455 51 A N 1.114 123.933 122.820 -0.002 0.000 1.898 51 A HA 0.021 4.341 4.320 0.000 0.000 0.216 51 A C 2.286 179.872 177.584 0.004 0.000 1.181 51 A CA 1.046 53.084 52.037 0.001 0.000 0.620 51 A CB -0.698 18.303 19.000 0.002 0.000 0.819 51 A HN 0.511 nan 8.150 nan 0.000 0.442 52 I N -0.227 120.345 120.570 0.002 0.000 2.208 52 I HA -0.290 3.880 4.170 0.000 0.000 0.245 52 I C 2.461 178.582 176.117 0.006 0.000 1.097 52 I CA 1.771 63.074 61.300 0.005 0.000 1.363 52 I CB -0.575 37.426 38.000 0.001 0.000 1.051 52 I HN 0.464 nan 8.210 nan 0.000 0.413 53 E N 0.719 120.920 120.200 0.002 0.000 2.110 53 E HA -0.200 4.150 4.350 0.000 0.000 0.193 53 E C 1.724 178.327 176.600 0.004 0.000 0.988 53 E CA 0.960 57.361 56.400 0.002 0.000 0.804 53 E CB -0.177 29.523 29.700 -0.001 0.000 0.745 53 E HN 0.468 nan 8.360 nan 0.000 0.458 54 N N 0.486 119.188 118.700 0.004 0.000 2.453 54 N HA -0.104 4.636 4.740 0.000 0.000 0.183 54 N C 1.605 177.119 175.510 0.007 0.000 1.041 54 N CA 1.135 54.188 53.050 0.005 0.000 0.900 54 N CB 0.453 38.942 38.487 0.004 0.000 0.961 54 N HN 0.209 nan 8.380 nan 0.000 0.443 55 V N -2.548 117.371 119.914 0.009 0.000 3.432 55 V HA 0.252 4.372 4.120 0.000 0.000 0.298 55 V C 0.465 176.567 176.094 0.013 0.000 1.464 55 V CA -0.370 61.937 62.300 0.012 0.000 1.046 55 V CB -0.155 31.677 31.823 0.014 0.000 0.887 55 V HN -0.123 nan 8.190 nan 0.000 0.441 56 Q N 1.998 121.805 119.800 0.012 0.000 2.297 56 Q HA 0.312 4.652 4.340 0.000 0.000 0.267 56 Q C 0.471 176.478 176.000 0.012 0.000 1.006 56 Q CA 0.881 56.692 55.803 0.014 0.000 0.896 56 Q CB 1.045 29.790 28.738 0.012 0.000 1.186 56 Q HN 0.711 nan 8.270 nan 0.000 0.392 57 Q N 3.196 123.004 119.800 0.013 0.000 2.127 57 Q HA 0.282 4.622 4.340 0.000 0.000 0.222 57 Q C 0.509 176.516 176.000 0.011 0.000 0.794 57 Q CA 0.214 56.023 55.803 0.011 0.000 1.010 57 Q CB 1.164 29.908 28.738 0.011 0.000 1.170 57 Q HN 1.022 nan 8.270 nan 0.000 0.479 58 G N 1.271 110.079 108.800 0.014 0.000 2.218 58 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 58 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 58 G C 0.373 175.283 174.900 0.017 0.000 0.994 58 G CA 0.126 45.234 45.100 0.014 0.000 0.637 58 G HN 0.296 nan 8.290 nan 0.000 0.505 59 D N 1.465 121.876 120.400 0.018 0.000 2.340 59 D HA 0.432 5.072 4.640 0.000 0.000 0.217 59 D C 1.400 177.716 176.300 0.026 0.000 1.081 59 D CA 1.231 55.242 54.000 0.018 0.000 0.842 59 D CB 0.677 41.485 40.800 0.014 0.000 0.934 59 D HN 1.494 nan 8.370 nan 0.000 0.511 60 G N 0.197 109.019 108.800 0.035 0.000 2.699 60 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 60 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 60 G C -0.856 174.076 174.900 0.053 0.000 1.301 60 G CA -0.813 44.321 45.100 0.056 0.000 0.816 60 G HN 0.103 nan 8.290 nan 0.000 0.595 61 V N 0.878 120.836 119.914 0.072 0.000 2.709 61 V HA 0.711 4.831 4.120 0.000 0.000 0.308 61 V C -0.173 175.977 176.094 0.093 0.000 1.062 61 V CA -0.827 61.511 62.300 0.063 0.000 0.901 61 V CB 1.742 33.592 31.823 0.045 0.000 1.003 61 V HN 1.098 nan 8.190 nan 0.000 0.425 62 L N 5.391 126.660 121.223 0.078 0.000 2.280 62 L HA 0.623 4.963 4.340 0.000 0.000 0.287 62 L C -0.424 176.492 176.870 0.078 0.000 1.023 62 L CA 0.036 54.933 54.840 0.095 0.000 0.819 62 L CB 1.609 43.708 42.059 0.066 0.000 1.212 62 L HN 0.476 nan 8.230 nan 0.000 0.420 63 V N 6.833 126.798 119.914 0.085 0.000 2.318 63 V HA 0.351 4.471 4.120 0.000 0.000 0.271 63 V C 0.327 176.468 176.094 0.078 0.000 1.030 63 V CA -0.306 62.031 62.300 0.062 0.000 0.844 63 V CB 0.845 32.690 31.823 0.037 0.000 1.015 63 V HN 0.734 nan 8.190 nan 0.000 0.460 64 M N 5.352 124.995 119.600 0.070 0.000 2.084 64 M HA 0.440 4.920 4.480 0.000 0.000 0.351 64 M C -0.551 175.798 176.300 0.080 0.000 1.240 64 M CA -0.151 55.195 55.300 0.078 0.000 1.083 64 M CB 1.492 34.130 32.600 0.063 0.000 1.593 64 M HN 0.367 nan 8.290 nan 0.000 0.463 65 V N 3.023 123.000 119.914 0.106 0.000 2.881 65 V HA 0.207 4.327 4.120 0.000 0.000 0.316 65 V C 0.438 176.599 176.094 0.111 0.000 1.070 65 V CA -0.286 62.087 62.300 0.121 0.000 0.976 65 V CB 2.104 34.036 31.823 0.181 0.000 1.038 65 V HN 0.917 nan 8.190 nan 0.000 0.446 66 D N 2.034 122.506 120.400 0.121 0.000 2.197 66 D HA 0.004 4.644 4.640 0.000 0.000 0.212 66 D C 0.380 176.722 176.300 0.069 0.000 0.963 66 D CA 0.746 54.804 54.000 0.098 0.000 0.864 66 D CB 0.217 41.090 40.800 0.122 0.000 1.009 66 D HN 0.178 nan 8.370 nan 0.000 0.479 67 L N 0.870 122.149 121.223 0.093 0.000 2.334 67 L HA 0.399 4.739 4.340 0.000 0.000 0.276 67 L C -0.813 176.037 176.870 -0.033 0.000 1.014 67 L CA -1.139 53.718 54.840 0.028 0.000 0.815 67 L CB 1.803 43.883 42.059 0.035 0.000 1.268 67 L HN 0.112 nan 8.230 nan 0.000 0.428 68 L N 3.421 124.559 121.223 -0.142 0.000 2.360 68 L HA 0.257 4.597 4.340 0.000 0.000 0.276 68 L C 0.921 177.599 176.870 -0.320 0.000 1.121 68 L CA 0.915 55.530 54.840 -0.375 0.000 0.845 68 L CB 0.833 42.716 42.059 -0.293 0.000 1.143 68 L HN 0.803 nan 8.230 nan 0.000 0.452 69 S N 2.079 117.486 115.700 -0.488 0.000 3.361 69 S HA -0.169 4.301 4.470 0.000 0.000 0.288 69 S C 0.320 174.973 174.600 0.089 0.000 1.269 69 S CA 0.944 59.100 58.200 -0.073 0.000 0.976 69 S CB -1.881 61.273 63.200 -0.077 0.000 1.162 69 S HN 1.188 nan 8.310 nan 0.000 0.643 70 A N 0.519 123.420 122.820 0.135 0.000 2.247 70 A HA 0.849 5.169 4.320 0.000 0.000 0.313 70 A C 1.351 179.052 177.584 0.194 0.000 1.109 70 A CA 0.353 52.498 52.037 0.180 0.000 0.890 70 A CB 0.301 19.455 19.000 0.256 0.000 1.239 70 A HN 0.331 nan 8.150 nan 0.000 0.506 71 S N 0.610 116.395 115.700 0.143 0.000 2.372 71 S HA -0.125 4.345 4.470 0.000 0.000 0.227 71 S C -0.774 173.843 174.600 0.029 0.000 1.044 71 S CA 2.432 60.664 58.200 0.052 0.000 1.050 71 S CB -1.292 61.896 63.200 -0.021 0.000 0.901 71 S HN 0.658 nan 8.310 nan 0.000 0.447 72 P HA -0.119 nan 4.420 nan 0.000 0.215 72 P C 1.259 178.603 177.300 0.073 0.000 1.153 72 P CA 0.987 64.095 63.100 0.013 0.000 0.853 72 P CB -0.063 31.644 31.700 0.012 0.000 0.788 73 Y N 0.768 121.081 120.300 0.022 0.000 2.163 73 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 73 Y C 1.972 177.878 175.900 0.010 0.000 1.136 73 Y CA 1.642 59.755 58.100 0.023 0.000 1.147 73 Y CB -0.916 37.565 38.460 0.035 0.000 0.987 73 Y HN -0.148 nan 8.280 nan 0.000 0.509 74 N N 0.173 118.920 118.700 0.078 0.000 2.058 74 N HA -0.182 4.558 4.740 0.000 0.000 0.191 74 N C 1.664 177.115 175.510 -0.100 0.000 1.037 74 N CA 1.640 54.673 53.050 -0.029 0.000 0.848 74 N CB -0.573 37.957 38.487 0.071 0.000 1.021 74 N HN 0.443 nan 8.380 nan 0.000 0.422 75 Q N 0.667 120.434 119.800 -0.055 0.000 2.167 75 Q HA 0.086 4.426 4.340 0.000 0.000 0.202 75 Q C 2.021 177.970 176.000 -0.086 0.000 0.970 75 Q CA 1.032 56.799 55.803 -0.060 0.000 0.855 75 Q CB -0.580 28.134 28.738 -0.040 0.000 0.911 75 Q HN 0.405 nan 8.270 nan 0.000 0.438 76 A N 0.213 122.967 122.820 -0.109 0.000 1.898 76 A HA -0.099 4.221 4.320 0.000 0.000 0.216 76 A C 2.437 179.924 177.584 -0.161 0.000 1.181 76 A CA 1.361 53.330 52.037 -0.113 0.000 0.620 76 A CB -0.583 18.357 19.000 -0.099 0.000 0.819 76 A HN 0.202 nan 8.150 nan 0.000 0.442 77 V N 0.130 119.887 119.914 -0.261 0.000 2.295 77 V HA -0.242 3.878 4.120 0.000 0.000 0.246 77 V C 2.517 178.516 176.094 -0.158 0.000 1.049 77 V CA 1.968 64.109 62.300 -0.266 0.000 1.024 77 V CB -0.720 30.861 31.823 -0.403 0.000 0.648 77 V HN 0.571 nan 8.190 nan 0.000 0.447 78 L N -0.831 120.316 121.223 -0.127 0.000 2.201 78 L HA -0.100 4.240 4.340 0.000 0.000 0.212 78 L C 2.372 179.202 176.870 -0.067 0.000 1.105 78 L CA 0.669 55.460 54.840 -0.081 0.000 0.775 78 L CB -0.495 41.527 42.059 -0.061 0.000 0.913 78 L HN 0.180 nan 8.230 nan 0.000 0.440 79 V N 0.080 119.952 119.914 -0.069 0.000 2.407 79 V HA -0.221 3.899 4.120 0.000 0.000 0.245 79 V C 2.283 178.345 176.094 -0.053 0.000 1.041 79 V CA 1.527 63.795 62.300 -0.053 0.000 1.040 79 V CB -0.001 31.793 31.823 -0.048 0.000 0.671 79 V HN 0.269 nan 8.190 nan 0.000 0.455 80 I N 0.680 121.210 120.570 -0.067 0.000 2.208 80 I HA -0.290 3.880 4.170 0.000 0.000 0.245 80 I C 2.312 178.392 176.117 -0.062 0.000 1.097 80 I CA 2.064 63.324 61.300 -0.066 0.000 1.363 80 I CB -0.580 37.366 38.000 -0.090 0.000 1.051 80 I HN 0.402 nan 8.210 nan 0.000 0.413 81 N N 1.086 119.745 118.700 -0.068 0.000 2.417 81 N HA -0.281 4.459 4.740 0.000 0.000 0.187 81 N C 1.599 177.083 175.510 -0.043 0.000 1.027 81 N CA 1.556 54.571 53.050 -0.058 0.000 0.891 81 N CB -0.055 38.397 38.487 -0.057 0.000 0.956 81 N HN 0.534 nan 8.380 nan 0.000 0.442 82 E N -0.923 119.254 120.200 -0.040 0.000 2.481 82 E HA 0.106 4.456 4.350 0.000 0.000 0.198 82 E C 0.004 176.588 176.600 -0.027 0.000 1.027 82 E CA -0.239 56.143 56.400 -0.030 0.000 0.900 82 E CB 0.135 29.819 29.700 -0.027 0.000 0.993 82 E HN 0.279 nan 8.360 nan 0.000 0.482 83 L N 1.494 122.699 121.223 -0.030 0.000 2.479 83 L HA 0.215 4.555 4.340 0.000 0.000 0.248 83 L C 0.756 177.613 176.870 -0.022 0.000 1.205 83 L CA -0.820 54.005 54.840 -0.024 0.000 0.817 83 L CB 0.399 42.442 42.059 -0.026 0.000 1.162 83 L HN 0.136 nan 8.230 nan 0.000 0.486 84 E N 1.137 121.327 120.200 -0.016 0.000 2.414 84 E HA 0.010 4.360 4.350 0.000 0.000 0.263 84 E C -1.661 174.930 176.600 -0.015 0.000 1.000 84 E CA -1.365 55.027 56.400 -0.014 0.000 0.914 84 E CB 0.704 30.399 29.700 -0.009 0.000 0.948 84 E HN 0.303 nan 8.360 nan 0.000 0.444 85 P HA -0.258 nan 4.420 nan 0.000 0.218 85 P C 1.003 178.295 177.300 -0.012 0.000 1.152 85 P CA 2.271 65.360 63.100 -0.017 0.000 0.857 85 P CB 0.261 31.953 31.700 -0.014 0.000 0.787 86 A N -0.948 121.868 122.820 -0.006 0.000 1.898 86 A HA -0.144 4.176 4.320 0.000 0.000 0.216 86 A C 2.124 179.710 177.584 0.004 0.000 1.181 86 A CA 1.151 53.188 52.037 0.000 0.000 0.620 86 A CB -1.559 17.442 19.000 0.002 0.000 0.819 86 A HN 0.102 nan 8.150 nan 0.000 0.442 87 L N 0.235 121.458 121.223 -0.000 0.000 2.046 87 L HA -0.185 4.155 4.340 0.000 0.000 0.208 87 L C 2.512 179.381 176.870 -0.002 0.000 1.077 87 L CA 2.115 56.957 54.840 0.003 0.000 0.747 87 L CB -1.478 40.579 42.059 -0.003 0.000 0.896 87 L HN 0.535 nan 8.230 nan 0.000 0.432 88 Q N -0.483 119.307 119.800 -0.018 0.000 2.077 88 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 88 Q C 2.093 178.061 176.000 -0.053 0.000 0.989 88 Q CA 1.816 57.595 55.803 -0.041 0.000 0.853 88 Q CB -0.155 28.554 28.738 -0.048 0.000 0.907 88 Q HN 0.500 nan 8.270 nan 0.000 0.418 89 K N 0.806 121.189 120.400 -0.028 0.000 2.152 89 K HA -0.123 4.197 4.320 0.000 0.000 0.206 89 K C 1.034 177.660 176.600 0.043 0.000 1.048 89 K CA 0.944 57.221 56.287 -0.017 0.000 0.933 89 K CB 0.019 32.526 32.500 0.012 0.000 0.721 89 K HN 0.063 nan 8.250 nan 0.000 0.447 90 K N 0.881 121.324 120.400 0.071 0.000 2.684 90 K HA 0.240 4.560 4.320 0.000 0.000 0.215 90 K C -0.461 176.247 176.600 0.182 0.000 1.073 90 K CA 0.040 56.421 56.287 0.157 0.000 1.197 90 K CB 0.312 32.871 32.500 0.098 0.000 0.955 90 K HN 0.053 nan 8.250 nan 0.000 0.473 91 I N 1.190 121.830 120.570 0.117 0.000 2.468 91 I HA 0.307 4.477 4.170 0.000 0.000 0.284 91 I C -0.886 175.253 176.117 0.036 0.000 1.038 91 I CA -0.809 60.554 61.300 0.105 0.000 1.083 91 I CB 0.944 38.948 38.000 0.008 0.000 1.223 91 I HN -0.100 nan 8.210 nan 0.000 0.443 92 F N 5.225 125.173 119.950 -0.004 0.000 2.507 92 F HA 0.583 5.110 4.527 0.000 0.000 0.327 92 F C 0.103 175.910 175.800 0.011 0.000 1.068 92 F CA -0.939 57.064 58.000 0.004 0.000 0.965 92 F CB 2.036 41.041 39.000 0.008 0.000 1.192 92 F HN -0.046 nan 8.300 nan 0.000 0.476 93 V N 3.553 123.568 119.914 0.168 0.000 2.378 93 V HA 0.501 4.621 4.120 0.000 0.000 0.288 93 V C -0.732 175.480 176.094 0.196 0.000 1.016 93 V CA -0.874 61.506 62.300 0.133 0.000 0.840 93 V CB 1.478 33.320 31.823 0.032 0.000 0.994 93 V HN 0.595 nan 8.190 nan 0.000 0.431 94 V N 2.856 122.874 119.914 0.174 0.000 2.483 94 V HA 0.946 5.066 4.120 0.000 0.000 0.295 94 V C 0.127 176.307 176.094 0.143 0.000 1.035 94 V CA -0.277 62.116 62.300 0.154 0.000 0.896 94 V CB 1.642 33.534 31.823 0.116 0.000 0.986 94 V HN 0.876 nan 8.190 nan 0.000 0.447 95 S N 2.453 118.225 115.700 0.119 0.000 2.704 95 S HA 0.830 5.300 4.470 0.000 0.000 0.305 95 S C 0.908 175.533 174.600 0.042 0.000 1.107 95 S CA -0.095 58.153 58.200 0.081 0.000 0.993 95 S CB 1.146 64.353 63.200 0.011 0.000 1.110 95 S HN 2.751 nan 8.310 nan 0.000 0.534 96 G N 1.290 110.106 108.800 0.028 0.000 2.249 96 G HA2 -0.233 3.727 3.960 0.000 0.000 0.273 96 G HA3 -0.233 3.727 3.960 0.000 0.000 0.273 96 G C 0.194 175.112 174.900 0.029 0.000 1.036 96 G CA 0.240 45.351 45.100 0.018 0.000 0.824 96 G HN 1.766 nan 8.290 nan 0.000 0.504 97 T N -0.877 113.702 114.554 0.042 0.000 2.902 97 T HA 0.450 4.801 4.350 0.000 0.000 0.301 97 T C 0.509 175.228 174.700 0.032 0.000 1.012 97 T CA 0.447 62.572 62.100 0.042 0.000 1.151 97 T CB 1.249 70.147 68.868 0.051 0.000 0.946 97 T HN 1.081 nan 8.240 nan 0.000 0.542 98 N N 2.631 121.347 118.700 0.027 0.000 2.966 98 N HA 0.362 5.102 4.740 0.000 0.000 0.314 98 N C 0.532 176.053 175.510 0.018 0.000 1.397 98 N CA -1.391 51.671 53.050 0.021 0.000 0.776 98 N CB 0.359 38.856 38.487 0.017 0.000 1.576 98 N HN 0.376 nan 8.380 nan 0.000 0.592 99 L N -0.061 121.169 121.223 0.013 0.000 2.046 99 L HA 0.160 4.500 4.340 0.000 0.000 0.208 99 L C -1.075 175.799 176.870 0.006 0.000 1.077 99 L CA 1.876 56.721 54.840 0.009 0.000 0.747 99 L CB -1.601 40.460 42.059 0.004 0.000 0.896 99 L HN 0.570 nan 8.230 nan 0.000 0.432 100 P HA -0.170 nan 4.420 nan 0.000 0.215 100 P C 1.976 179.280 177.300 0.007 0.000 1.153 100 P CA 1.751 64.852 63.100 0.002 0.000 0.853 100 P CB -0.051 31.651 31.700 0.005 0.000 0.788 101 M N -1.596 118.014 119.600 0.017 0.000 2.175 101 M HA -0.119 4.361 4.480 0.000 0.000 0.264 101 M C 1.887 178.203 176.300 0.027 0.000 1.063 101 M CA 1.419 56.736 55.300 0.027 0.000 1.119 101 M CB -0.710 31.911 32.600 0.034 0.000 1.377 101 M HN -0.200 nan 8.290 nan 0.000 0.415 102 V N 0.494 120.420 119.914 0.020 0.000 2.379 102 V HA -0.219 3.901 4.120 0.000 0.000 0.245 102 V C 2.202 178.300 176.094 0.006 0.000 1.044 102 V CA 1.435 63.746 62.300 0.018 0.000 1.036 102 V CB -0.537 31.296 31.823 0.017 0.000 0.664 102 V HN 0.461 nan 8.190 nan 0.000 0.453 103 L N -0.127 121.094 121.223 -0.004 0.000 2.093 103 L HA -0.173 4.167 4.340 0.000 0.000 0.208 103 L C 2.604 179.448 176.870 -0.043 0.000 1.085 103 L CA 1.642 56.470 54.840 -0.021 0.000 0.755 103 L CB -0.512 41.533 42.059 -0.023 0.000 0.904 103 L HN 0.378 nan 8.230 nan 0.000 0.435 104 E N 0.721 120.901 120.200 -0.033 0.000 2.047 104 E HA -0.189 4.161 4.350 0.000 0.000 0.191 104 E C 2.159 178.729 176.600 -0.051 0.000 0.987 104 E CA 1.507 57.867 56.400 -0.067 0.000 0.799 104 E CB -0.104 29.599 29.700 0.005 0.000 0.752 104 E HN 0.339 nan 8.360 nan 0.000 0.449 105 A N 0.758 123.598 122.820 0.034 0.000 1.908 105 A HA -0.175 4.145 4.320 0.000 0.000 0.218 105 A C 2.362 179.966 177.584 0.033 0.000 1.181 105 A CA 1.710 53.790 52.037 0.071 0.000 0.627 105 A CB -0.815 18.219 19.000 0.056 0.000 0.818 105 A HN 0.383 nan 8.150 nan 0.000 0.445 106 I N -0.076 120.492 120.570 -0.003 0.000 2.226 106 I HA -0.278 3.892 4.170 0.000 0.000 0.245 106 I C 2.514 178.608 176.117 -0.039 0.000 1.100 106 I CA 1.604 62.897 61.300 -0.012 0.000 1.374 106 I CB -0.601 37.389 38.000 -0.017 0.000 1.057 106 I HN 0.563 nan 8.210 nan 0.000 0.413 107 N N 0.527 119.166 118.700 -0.101 0.000 2.104 107 N HA -0.237 4.503 4.740 0.000 0.000 0.190 107 N C 1.896 177.301 175.510 -0.174 0.000 1.024 107 N CA 1.291 54.239 53.050 -0.170 0.000 0.853 107 N CB -0.024 38.299 38.487 -0.273 0.000 1.008 107 N HN 0.423 nan 8.380 nan 0.000 0.424 108 H N 0.403 119.462 119.070 -0.019 0.000 2.529 108 H HA -0.006 4.550 4.556 0.000 0.000 0.277 108 H C 1.817 177.132 175.328 -0.022 0.000 0.999 108 H CA 0.530 56.563 56.048 -0.025 0.000 1.256 108 H CB 0.140 29.880 29.762 -0.037 0.000 1.402 108 H HN 0.489 nan 8.280 nan 0.000 0.566 109 Q N 0.073 119.920 119.800 0.079 0.000 2.046 109 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 109 Q C 1.820 177.837 176.000 0.028 0.000 0.975 109 Q CA 0.761 56.590 55.803 0.045 0.000 0.836 109 Q CB 0.205 28.959 28.738 0.027 0.000 0.896 109 Q HN 0.151 nan 8.270 nan 0.000 0.428 110 L N 0.303 121.534 121.223 0.012 0.000 2.027 110 L HA -0.150 4.190 4.340 0.000 0.000 0.206 110 L C 2.130 179.007 176.870 0.012 0.000 1.074 110 L CA 1.572 56.413 54.840 0.003 0.000 0.745 110 L CB -0.834 41.216 42.059 -0.014 0.000 0.898 110 L HN 0.308 nan 8.230 nan 0.000 0.433 111 L N -0.863 120.374 121.223 0.023 0.000 2.362 111 L HA 0.018 4.358 4.340 0.000 0.000 0.219 111 L C 1.531 178.425 176.870 0.040 0.000 1.134 111 L CA 0.783 55.645 54.840 0.036 0.000 0.807 111 L CB -0.705 41.395 42.059 0.067 0.000 0.927 111 L HN 0.552 nan 8.230 nan 0.000 0.447 112 G N -0.069 108.756 108.800 0.042 0.000 2.147 112 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 112 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 112 G C 0.307 175.218 174.900 0.018 0.000 1.005 112 G CA 0.251 45.367 45.100 0.026 0.000 0.713 112 G HN 0.270 nan 8.290 nan 0.000 0.515 113 T N 2.199 116.774 114.554 0.035 0.000 2.934 113 T HA 0.380 4.730 4.350 0.000 0.000 0.306 113 T C -1.686 172.970 174.700 -0.074 0.000 1.042 113 T CA -0.012 62.077 62.100 -0.019 0.000 1.145 113 T CB 0.969 69.810 68.868 -0.044 0.000 0.982 113 T HN 0.148 nan 8.240 nan 0.000 0.544 114 P HA 0.116 nan 4.420 nan 0.000 0.264 114 P C 1.093 178.291 177.300 -0.169 0.000 1.193 114 P CA -0.089 62.955 63.100 -0.093 0.000 0.763 114 P CB 0.383 32.037 31.700 -0.078 0.000 0.810 115 I N 3.508 123.986 120.570 -0.154 0.000 2.194 115 I HA -0.350 3.820 4.170 0.000 0.000 0.246 115 I C 1.829 177.596 176.117 -0.584 0.000 1.093 115 I CA 1.887 63.025 61.300 -0.270 0.000 1.355 115 I CB -0.175 37.743 38.000 -0.137 0.000 1.046 115 I HN 0.403 nan 8.210 nan 0.000 0.413 116 A N -0.032 122.474 122.820 -0.523 0.000 1.883 116 A HA -0.317 4.003 4.320 0.000 0.000 0.217 116 A C 2.322 179.628 177.584 -0.463 0.000 1.186 116 A CA 2.171 53.806 52.037 -0.671 0.000 0.624 116 A CB -0.802 18.136 19.000 -0.103 0.000 0.822 116 A HN 0.633 nan 8.150 nan 0.000 0.444 117 E N -0.359 119.658 120.200 -0.305 0.000 2.047 117 E HA -0.089 4.261 4.350 0.000 0.000 0.191 117 E C 2.238 178.620 176.600 -0.363 0.000 0.987 117 E CA 0.905 57.151 56.400 -0.257 0.000 0.799 117 E CB -0.254 29.328 29.700 -0.197 0.000 0.752 117 E HN 0.522 nan 8.360 nan 0.000 0.449 118 A N 1.443 123.980 122.820 -0.473 0.000 1.892 118 A HA -0.192 4.128 4.320 0.000 0.000 0.218 118 A C 2.420 179.782 177.584 -0.371 0.000 1.188 118 A CA 2.105 53.760 52.037 -0.637 0.000 0.631 118 A CB -0.895 17.820 19.000 -0.475 0.000 0.822 118 A HN 0.418 nan 8.150 nan 0.000 0.447 119 A N -0.742 121.841 122.820 -0.395 0.000 1.978 119 A HA -0.229 4.091 4.320 0.000 0.000 0.220 119 A C 2.117 179.613 177.584 -0.148 0.000 1.170 119 A CA 1.675 53.540 52.037 -0.287 0.000 0.636 119 A CB -0.540 18.133 19.000 -0.546 0.000 0.810 119 A HN 0.705 nan 8.150 nan 0.000 0.448 120 Q N -0.772 118.926 119.800 -0.169 0.000 2.083 120 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 120 Q C 2.423 178.400 176.000 -0.039 0.000 0.969 120 Q CA 1.239 56.999 55.803 -0.072 0.000 0.838 120 Q CB -0.355 28.341 28.738 -0.070 0.000 0.900 120 Q HN 0.674 nan 8.270 nan 0.000 0.436 121 A N 1.070 123.856 122.820 -0.057 0.000 1.930 121 A HA -0.124 4.196 4.320 0.000 0.000 0.217 121 A C 2.055 179.679 177.584 0.067 0.000 1.175 121 A CA 0.873 52.927 52.037 0.028 0.000 0.627 121 A CB -0.505 18.559 19.000 0.107 0.000 0.815 121 A HN 0.253 nan 8.150 nan 0.000 0.443 122 I N -0.685 119.920 120.570 0.057 0.000 2.202 122 I HA -0.201 3.969 4.170 0.000 0.000 0.242 122 I C 2.368 178.511 176.117 0.044 0.000 1.091 122 I CA 1.039 62.379 61.300 0.067 0.000 1.368 122 I CB -0.255 37.783 38.000 0.062 0.000 1.058 122 I HN 0.150 nan 8.210 nan 0.000 0.410 123 V N 0.986 120.919 119.914 0.033 0.000 2.295 123 V HA -0.318 3.802 4.120 0.000 0.000 0.246 123 V C 2.703 178.815 176.094 0.029 0.000 1.049 123 V CA 2.060 64.381 62.300 0.035 0.000 1.024 123 V CB -0.969 30.878 31.823 0.039 0.000 0.648 123 V HN 0.503 nan 8.190 nan 0.000 0.447 124 A N -0.583 122.253 122.820 0.026 0.000 1.883 124 A HA -0.322 3.998 4.320 0.000 0.000 0.217 124 A C 2.165 179.764 177.584 0.025 0.000 1.186 124 A CA 2.318 54.369 52.037 0.024 0.000 0.624 124 A CB -0.580 18.433 19.000 0.022 0.000 0.822 124 A HN 0.544 nan 8.150 nan 0.000 0.444 125 Q N -0.191 119.627 119.800 0.031 0.000 2.167 125 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 125 Q C 1.883 177.896 176.000 0.022 0.000 0.970 125 Q CA 1.781 57.600 55.803 0.026 0.000 0.855 125 Q CB -0.880 27.876 28.738 0.029 0.000 0.911 125 Q HN 0.517 nan 8.270 nan 0.000 0.438 126 G N 0.373 109.189 108.800 0.026 0.000 2.418 126 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 126 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 126 G C 1.273 176.185 174.900 0.020 0.000 1.158 126 G CA 0.906 46.020 45.100 0.023 0.000 0.771 126 G HN 0.366 nan 8.290 nan 0.000 0.545 127 K N 0.064 120.476 120.400 0.019 0.000 2.062 127 K HA 0.025 4.345 4.320 0.000 0.000 0.205 127 K C 2.326 178.936 176.600 0.016 0.000 1.051 127 K CA 0.979 57.276 56.287 0.017 0.000 0.941 127 K CB -0.121 32.388 32.500 0.016 0.000 0.719 127 K HN 0.385 nan 8.250 nan 0.000 0.440 128 E N 1.136 121.346 120.200 0.017 0.000 2.110 128 E HA -0.179 4.171 4.350 0.000 0.000 0.193 128 E C 1.807 178.417 176.600 0.016 0.000 0.988 128 E CA 1.513 57.922 56.400 0.016 0.000 0.804 128 E CB 0.084 29.793 29.700 0.015 0.000 0.745 128 E HN 0.282 nan 8.360 nan 0.000 0.458 129 S N -0.359 115.350 115.700 0.015 0.000 2.474 129 S HA -0.025 4.445 4.470 0.000 0.000 0.235 129 S C 0.833 175.443 174.600 0.017 0.000 0.997 129 S CA 0.152 58.360 58.200 0.013 0.000 0.949 129 S CB 0.084 63.290 63.200 0.011 0.000 0.766 129 S HN 0.020 nan 8.310 nan 0.000 0.517 130 V N 3.582 123.508 119.914 0.019 0.000 2.385 130 V HA 0.459 4.579 4.120 0.000 0.000 0.269 130 V C -0.061 176.049 176.094 0.028 0.000 1.043 130 V CA -0.401 61.912 62.300 0.022 0.000 0.906 130 V CB 0.230 32.064 31.823 0.018 0.000 0.995 130 V HN 0.722 nan 8.190 nan 0.000 0.467 131 Q N 4.273 124.096 119.800 0.037 0.000 2.687 131 Q HA 0.848 5.188 4.340 0.000 0.000 0.295 131 Q C -1.232 174.810 176.000 0.070 0.000 0.920 131 Q CA -1.066 54.766 55.803 0.049 0.000 0.766 131 Q CB 2.185 30.955 28.738 0.053 0.000 1.467 131 Q HN 0.642 nan 8.270 nan 0.000 0.415 132 A N 0.373 123.241 122.820 0.080 0.000 2.337 132 A HA 0.840 5.160 4.320 0.000 0.000 0.331 132 A C -2.044 175.647 177.584 0.178 0.000 1.137 132 A CA -0.541 51.559 52.037 0.104 0.000 0.807 132 A CB 1.172 20.203 19.000 0.051 0.000 1.250 132 A HN 0.708 nan 8.150 nan 0.000 0.468 133 W N 2.680 123.979 121.300 -0.002 0.000 2.968 133 W HA 0.513 5.173 4.660 -0.000 0.000 0.337 133 W C -1.196 175.322 176.519 -0.002 0.000 1.060 133 W CA -0.403 56.941 57.345 -0.002 0.000 1.240 133 W CB 1.491 30.950 29.460 -0.002 0.000 1.370 133 W HN 0.875 nan 8.180 nan 0.000 0.459 134 D N 3.726 123.545 120.400 -0.968 0.000 2.553 134 D HA 0.193 4.833 4.640 0.000 0.000 0.249 134 D C 0.353 175.706 176.300 -1.580 0.000 1.062 134 D CA -0.653 52.746 54.000 -1.001 0.000 1.085 134 D CB 1.856 42.383 40.800 -0.455 0.000 1.350 134 D HN 0.361 nan 8.370 nan 0.000 0.575 135 I N 0.975 120.963 120.570 -0.969 0.000 2.614 135 I HA -0.212 3.958 4.170 0.000 0.000 0.258 135 I C 2.350 178.262 176.117 -0.341 0.000 1.189 135 I CA 1.372 62.307 61.300 -0.608 0.000 1.462 135 I CB -0.398 37.455 38.000 -0.245 0.000 1.092 135 I HN 0.530 nan 8.210 nan 0.000 0.442 136 S N -0.601 114.911 115.700 -0.314 0.000 2.481 136 S HA -0.014 4.456 4.470 0.000 0.000 0.231 136 S C 1.121 175.626 174.600 -0.157 0.000 0.996 136 S CA 0.188 58.280 58.200 -0.181 0.000 0.942 136 S CB -0.419 62.692 63.200 -0.149 0.000 0.768 136 S HN 0.315 nan 8.310 nan 0.000 0.520 137 M N 1.559 121.009 119.600 -0.249 0.000 2.245 137 M HA 0.271 4.751 4.480 0.000 0.000 0.292 137 M C -0.152 176.164 176.300 0.028 0.000 1.176 137 M CA -0.145 55.079 55.300 -0.125 0.000 1.035 137 M CB 0.861 33.355 32.600 -0.175 0.000 1.440 137 M HN -0.000 nan 8.290 nan 0.000 0.494 138 T N 0.642 115.268 114.554 0.121 0.000 2.845 138 T HA 0.510 4.860 4.350 0.000 0.000 0.288 138 T C -0.380 174.499 174.700 0.299 0.000 0.980 138 T CA -0.353 61.852 62.100 0.174 0.000 1.071 138 T CB 1.133 70.060 68.868 0.099 0.000 0.941 138 T HN 0.707 nan 8.240 nan 0.000 0.487 139 S N 0.000 115.872 115.700 0.286 0.000 2.498 139 S HA 0.000 4.470 4.470 0.000 0.000 0.327 139 S CA 0.000 58.305 58.200 0.175 0.000 1.107 139 S CB 0.000 63.282 63.200 0.136 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517