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 2vi5_1_I DATA FIRST_RESID 11 DATA SEQUENCE PSLDASGVRL AIVASSWHGK ICDALLDGAR KVAAGCGLDD PTVVRVLGAI DATA SEQUENCE EIPVVAQELA RNHDAVVALG VVIRGQTPHF DYVCDAVTQG LTRVSLDSST DATA SEQUENCE PIANGVLTTN TEEQALDRAG LPTSAEDKGA QATVAALATA LTLRELRAHS 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.303 177.300 0.004 0.000 1.155 11 P CA 0.000 63.102 63.100 0.004 0.000 0.800 11 P CB 0.000 31.702 31.700 0.004 0.000 0.726 12 S N -1.467 114.236 115.700 0.005 0.000 3.517 12 S HA 0.438 4.908 4.470 0.000 0.000 0.173 12 S C -0.026 174.578 174.600 0.006 0.000 0.785 12 S CA -0.216 57.987 58.200 0.005 0.000 0.932 12 S CB -0.592 62.610 63.200 0.004 0.000 1.213 12 S HN 0.041 nan 8.310 nan 0.000 0.772 13 L N 2.600 123.827 121.223 0.006 0.000 2.399 13 L HA 0.378 4.718 4.340 0.000 0.000 0.266 13 L C -0.598 176.277 176.870 0.009 0.000 1.114 13 L CA -0.475 54.370 54.840 0.008 0.000 0.804 13 L CB 0.745 42.808 42.059 0.008 0.000 1.146 13 L HN 0.464 nan 8.230 nan 0.000 0.451 14 D N 1.870 122.276 120.400 0.011 0.000 2.349 14 D HA 0.107 4.747 4.640 0.000 0.000 0.266 14 D C 0.398 176.705 176.300 0.012 0.000 1.293 14 D CA 0.126 54.133 54.000 0.011 0.000 0.926 14 D CB 1.160 41.968 40.800 0.012 0.000 1.090 14 D HN 0.526 nan 8.370 nan 0.000 0.502 15 A N 3.146 125.973 122.820 0.011 0.000 2.411 15 A HA 0.095 4.416 4.320 0.000 0.000 0.251 15 A C 1.881 179.474 177.584 0.015 0.000 1.317 15 A CA 0.327 52.371 52.037 0.013 0.000 0.904 15 A CB -0.440 18.567 19.000 0.011 0.000 0.993 15 A HN 0.538 nan 8.150 nan 0.000 0.504 16 S N -1.098 114.610 115.700 0.014 0.000 2.423 16 S HA -0.026 4.445 4.470 0.000 0.000 0.231 16 S C 1.765 176.375 174.600 0.017 0.000 1.014 16 S CA 1.286 59.495 58.200 0.015 0.000 0.965 16 S CB -0.485 62.723 63.200 0.013 0.000 0.785 16 S HN 0.577 nan 8.310 nan 0.000 0.495 17 G N 0.739 109.550 108.800 0.017 0.000 2.623 17 G HA2 0.199 4.159 3.960 0.000 0.000 0.214 17 G HA3 0.199 4.159 3.960 0.000 0.000 0.214 17 G C 0.419 175.331 174.900 0.020 0.000 1.138 17 G CA 0.342 45.452 45.100 0.017 0.000 0.794 17 G HN 0.508 nan 8.290 nan 0.000 0.535 18 V N 1.353 121.280 119.914 0.023 0.000 2.637 18 V HA 0.372 4.492 4.120 0.000 0.000 0.296 18 V C -0.143 175.979 176.094 0.045 0.000 1.046 18 V CA -0.789 61.529 62.300 0.029 0.000 1.066 18 V CB 0.588 32.427 31.823 0.026 0.000 0.968 18 V HN 0.307 nan 8.190 nan 0.000 0.483 19 R N 6.063 126.600 120.500 0.061 0.000 2.198 19 R HA 0.478 4.818 4.340 0.000 0.000 0.339 19 R C -0.979 175.438 176.300 0.195 0.000 1.020 19 R CA -0.655 55.514 56.100 0.115 0.000 0.864 19 R CB 1.234 31.566 30.300 0.053 0.000 1.105 19 R HN 0.603 nan 8.270 nan 0.000 0.463 20 L N 2.439 123.763 121.223 0.168 0.000 2.322 20 L HA 0.623 4.963 4.340 0.000 0.000 0.281 20 L C -0.833 175.985 176.870 -0.086 0.000 1.014 20 L CA -0.378 54.497 54.840 0.058 0.000 0.815 20 L CB 1.716 43.788 42.059 0.021 0.000 1.247 20 L HN 0.722 nan 8.230 nan 0.000 0.421 21 A N 6.018 128.662 122.820 -0.293 0.000 2.350 21 A HA 0.848 5.168 4.320 0.000 0.000 0.324 21 A C -0.934 176.526 177.584 -0.207 0.000 1.118 21 A CA -0.504 51.247 52.037 -0.476 0.000 0.783 21 A CB 0.806 19.285 19.000 -0.868 0.000 1.236 21 A HN 0.675 nan 8.150 nan 0.000 0.457 22 I N 2.086 122.566 120.570 -0.151 0.000 2.447 22 I HA 0.397 4.567 4.170 0.000 0.000 0.287 22 I C -0.664 175.415 176.117 -0.063 0.000 1.023 22 I CA -0.841 60.411 61.300 -0.080 0.000 1.083 22 I CB 1.930 39.901 38.000 -0.048 0.000 1.245 22 I HN 0.384 nan 8.210 nan 0.000 0.434 23 V N 6.493 126.380 119.914 -0.045 0.000 2.384 23 V HA 0.866 4.987 4.120 0.000 0.000 0.287 23 V C -0.306 175.786 176.094 -0.004 0.000 1.020 23 V CA -0.061 62.225 62.300 -0.023 0.000 0.850 23 V CB 1.339 33.150 31.823 -0.020 0.000 0.987 23 V HN 0.807 nan 8.190 nan 0.000 0.436 24 A N 5.309 128.133 122.820 0.007 0.000 2.343 24 A HA 0.811 5.131 4.320 0.000 0.000 0.308 24 A C 0.131 177.739 177.584 0.040 0.000 1.092 24 A CA -0.081 51.970 52.037 0.023 0.000 0.751 24 A CB 1.516 20.528 19.000 0.020 0.000 1.203 24 A HN 1.412 nan 8.150 nan 0.000 0.452 25 S N 1.609 117.347 115.700 0.063 0.000 2.617 25 S HA 0.407 4.877 4.470 0.000 0.000 0.259 25 S C 0.686 175.346 174.600 0.101 0.000 1.301 25 S CA 0.356 58.613 58.200 0.096 0.000 0.984 25 S CB 1.105 64.385 63.200 0.134 0.000 0.954 25 S HN 0.677 nan 8.310 nan 0.000 0.572 26 S N -1.432 114.335 115.700 0.111 0.000 2.549 26 S HA 0.187 4.657 4.470 0.000 0.000 0.225 26 S C -0.396 174.225 174.600 0.035 0.000 1.039 26 S CA -0.595 57.632 58.200 0.044 0.000 0.942 26 S CB -0.195 62.987 63.200 -0.030 0.000 0.881 26 S HN 0.722 nan 8.310 nan 0.000 0.503 27 W N 4.964 126.268 121.300 0.006 0.000 2.692 27 W HA 0.140 4.800 4.660 0.000 0.000 0.339 27 W C 0.209 176.724 176.519 -0.007 0.000 1.415 27 W CA 1.029 58.336 57.345 -0.064 0.000 1.389 27 W CB -0.355 29.090 29.460 -0.026 0.000 1.492 27 W HN 0.408 nan 8.180 nan 0.000 0.545 28 H N 1.976 121.178 119.070 0.220 0.000 3.215 28 H HA -0.132 4.424 4.556 0.000 0.000 0.335 28 H C 1.337 176.709 175.328 0.073 0.000 1.360 28 H CA 0.354 56.492 56.048 0.150 0.000 1.283 28 H CB -1.450 28.421 29.762 0.181 0.000 1.425 28 H HN 0.765 nan 8.280 nan 0.000 0.455 29 G N 1.061 109.905 108.800 0.073 0.000 2.513 29 G HA2 -0.366 3.594 3.960 0.000 0.000 0.219 29 G HA3 -0.366 3.594 3.960 0.000 0.000 0.219 29 G C 1.622 176.553 174.900 0.052 0.000 1.160 29 G CA 1.298 46.419 45.100 0.036 0.000 0.767 29 G HN 0.498 nan 8.290 nan 0.000 0.571 30 K N -0.141 120.294 120.400 0.059 0.000 2.032 30 K HA -0.092 4.228 4.320 0.000 0.000 0.209 30 K C 2.485 179.117 176.600 0.054 0.000 1.048 30 K CA 1.444 57.760 56.287 0.048 0.000 0.927 30 K CB -0.224 32.304 32.500 0.047 0.000 0.712 30 K HN 0.352 nan 8.250 nan 0.000 0.441 31 I N 0.563 121.179 120.570 0.077 0.000 2.353 31 I HA -0.251 3.919 4.170 0.000 0.000 0.248 31 I C 2.391 178.547 176.117 0.064 0.000 1.119 31 I CA 0.732 62.070 61.300 0.065 0.000 1.417 31 I CB -0.381 37.658 38.000 0.064 0.000 1.078 31 I HN 0.225 nan 8.210 nan 0.000 0.421 32 C N 0.606 119.956 119.300 0.085 0.000 2.440 32 C HA -0.131 4.330 4.460 0.000 0.000 0.278 32 C C 2.421 177.438 174.990 0.045 0.000 1.295 32 C CA 0.767 59.829 59.018 0.072 0.000 1.738 32 C CB -0.955 26.839 27.740 0.091 0.000 1.987 32 C HN 0.499 nan 8.230 nan 0.000 0.492 33 D N 1.015 121.438 120.400 0.038 0.000 2.144 33 D HA -0.040 4.601 4.640 0.000 0.000 0.200 33 D C 2.266 178.578 176.300 0.021 0.000 0.978 33 D CA 1.498 55.512 54.000 0.024 0.000 0.833 33 D CB -0.467 40.343 40.800 0.018 0.000 0.961 33 D HN 0.486 nan 8.370 nan 0.000 0.470 34 A N 0.570 123.404 122.820 0.024 0.000 1.898 34 A HA -0.102 4.219 4.320 0.000 0.000 0.216 34 A C 2.329 179.923 177.584 0.017 0.000 1.181 34 A CA 0.839 52.887 52.037 0.019 0.000 0.620 34 A CB -0.756 18.256 19.000 0.020 0.000 0.819 34 A HN 0.196 nan 8.150 nan 0.000 0.442 35 L N -1.096 120.140 121.223 0.022 0.000 2.046 35 L HA -0.173 4.167 4.340 0.000 0.000 0.208 35 L C 2.547 179.426 176.870 0.014 0.000 1.077 35 L CA 1.186 56.037 54.840 0.018 0.000 0.747 35 L CB -0.496 41.578 42.059 0.024 0.000 0.896 35 L HN 0.465 nan 8.230 nan 0.000 0.432 36 L N 0.125 121.357 121.223 0.015 0.000 2.093 36 L HA -0.214 4.127 4.340 0.000 0.000 0.208 36 L C 1.988 178.862 176.870 0.007 0.000 1.085 36 L CA 1.882 56.728 54.840 0.009 0.000 0.755 36 L CB -0.579 41.486 42.059 0.010 0.000 0.904 36 L HN 0.207 nan 8.230 nan 0.000 0.435 37 D N -0.888 119.517 120.400 0.008 0.000 2.104 37 D HA -0.155 4.485 4.640 0.000 0.000 0.194 37 D C 2.174 178.477 176.300 0.006 0.000 0.994 37 D CA 1.509 55.513 54.000 0.007 0.000 0.830 37 D CB -0.421 40.384 40.800 0.008 0.000 0.959 37 D HN 0.402 nan 8.370 nan 0.000 0.452 38 G N -0.101 108.703 108.800 0.007 0.000 2.422 38 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 38 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 38 G C 1.685 176.588 174.900 0.004 0.000 1.146 38 G CA 1.100 46.203 45.100 0.005 0.000 0.769 38 G HN 0.432 nan 8.290 nan 0.000 0.547 39 A N 0.862 123.683 122.820 0.003 0.000 1.877 39 A HA 0.010 4.331 4.320 0.000 0.000 0.216 39 A C 2.432 180.016 177.584 -0.000 0.000 1.186 39 A CA 1.570 53.608 52.037 0.000 0.000 0.620 39 A CB -0.407 18.592 19.000 -0.002 0.000 0.822 39 A HN 0.330 nan 8.150 nan 0.000 0.443 40 R N -0.356 120.144 120.500 0.001 0.000 2.096 40 R HA -0.107 4.233 4.340 0.000 0.000 0.235 40 R C 2.205 178.507 176.300 0.003 0.000 1.127 40 R CA 1.660 57.761 56.100 0.001 0.000 0.968 40 R CB -0.245 30.056 30.300 0.002 0.000 0.861 40 R HN 0.510 nan 8.270 nan 0.000 0.440 41 K N 0.020 120.422 120.400 0.003 0.000 2.057 41 K HA -0.064 4.256 4.320 0.000 0.000 0.206 41 K C 2.052 178.655 176.600 0.004 0.000 1.050 41 K CA 1.076 57.365 56.287 0.004 0.000 0.935 41 K CB -0.011 32.492 32.500 0.004 0.000 0.715 41 K HN -0.024 nan 8.250 nan 0.000 0.439 42 V N 1.426 121.342 119.914 0.003 0.000 2.343 42 V HA -0.269 3.851 4.120 0.000 0.000 0.247 42 V C 2.325 178.422 176.094 0.004 0.000 1.051 42 V CA 2.051 64.353 62.300 0.003 0.000 1.036 42 V CB -0.650 31.174 31.823 0.003 0.000 0.654 42 V HN 0.363 nan 8.190 nan 0.000 0.451 43 A N 0.115 122.937 122.820 0.004 0.000 1.865 43 A HA -0.184 4.136 4.320 0.000 0.000 0.217 43 A C 2.428 180.017 177.584 0.007 0.000 1.191 43 A CA 2.358 54.398 52.037 0.006 0.000 0.623 43 A CB -0.924 18.079 19.000 0.004 0.000 0.826 43 A HN 0.590 nan 8.150 nan 0.000 0.444 44 A N -0.724 122.100 122.820 0.007 0.000 1.933 44 A HA 0.143 4.463 4.320 0.000 0.000 0.218 44 A C 2.364 179.952 177.584 0.007 0.000 1.175 44 A CA 1.847 53.889 52.037 0.007 0.000 0.628 44 A CB -1.285 17.719 19.000 0.006 0.000 0.814 44 A HN 0.786 nan 8.150 nan 0.000 0.444 45 G N -1.437 107.367 108.800 0.006 0.000 2.443 45 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 45 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 45 G C 1.183 176.087 174.900 0.006 0.000 1.131 45 G CA 1.280 46.383 45.100 0.006 0.000 0.775 45 G HN 0.524 nan 8.290 nan 0.000 0.547 46 C N 0.500 119.804 119.300 0.007 0.000 2.673 46 C HA 0.540 5.000 4.460 0.000 0.000 0.274 46 C C 1.974 176.969 174.990 0.009 0.000 1.276 46 C CA -0.085 58.938 59.018 0.008 0.000 1.701 46 C CB -0.923 26.822 27.740 0.008 0.000 1.836 46 C HN 0.770 nan 8.230 nan 0.000 0.596 47 G N 0.755 109.561 108.800 0.009 0.000 2.131 47 G HA2 -0.200 3.760 3.960 0.000 0.000 0.223 47 G HA3 -0.200 3.760 3.960 0.000 0.000 0.223 47 G C -0.174 174.733 174.900 0.012 0.000 0.990 47 G CA -0.336 44.771 45.100 0.010 0.000 0.671 47 G HN 0.513 nan 8.290 nan 0.000 0.521 48 L N 0.846 122.077 121.223 0.013 0.000 2.356 48 L HA 0.404 4.744 4.340 0.000 0.000 0.264 48 L C 0.446 177.324 176.870 0.014 0.000 1.029 48 L CA -0.935 53.915 54.840 0.016 0.000 0.897 48 L CB 1.190 43.260 42.059 0.019 0.000 1.256 48 L HN -0.083 nan 8.230 nan 0.000 0.444 49 D N 0.587 120.995 120.400 0.014 0.000 2.194 49 D HA -0.055 4.585 4.640 0.000 0.000 0.204 49 D C 0.041 176.348 176.300 0.013 0.000 0.964 49 D CA 1.310 55.317 54.000 0.012 0.000 0.846 49 D CB 0.359 41.166 40.800 0.011 0.000 0.962 49 D HN 0.430 nan 8.370 nan 0.000 0.490 50 D N 0.743 121.154 120.400 0.018 0.000 2.441 50 D HA 0.199 4.839 4.640 0.000 0.000 0.287 50 D C -2.249 174.069 176.300 0.030 0.000 1.198 50 D CA -1.180 52.833 54.000 0.021 0.000 0.894 50 D CB 1.413 42.227 40.800 0.023 0.000 1.070 50 D HN 0.034 nan 8.370 nan 0.000 0.499 51 P HA 0.193 nan 4.420 nan 0.000 0.276 51 P C -0.261 177.045 177.300 0.010 0.000 1.244 51 P CA -0.485 62.627 63.100 0.020 0.000 0.801 51 P CB 0.859 32.556 31.700 -0.004 0.000 1.006 52 T N 1.095 115.648 114.554 -0.001 0.000 2.751 52 T HA 0.212 4.562 4.350 0.000 0.000 0.290 52 T C 0.233 174.888 174.700 -0.075 0.000 0.919 52 T CA -0.077 62.011 62.100 -0.021 0.000 1.136 52 T CB -0.260 68.590 68.868 -0.030 0.000 0.875 52 T HN 0.111 nan 8.240 nan 0.000 0.532 53 V N 5.266 125.161 119.914 -0.032 0.000 2.384 53 V HA 0.450 4.571 4.120 0.000 0.000 0.287 53 V C 0.021 176.104 176.094 -0.020 0.000 1.020 53 V CA -0.716 61.565 62.300 -0.031 0.000 0.850 53 V CB 1.622 33.436 31.823 -0.016 0.000 0.987 53 V HN 0.636 nan 8.190 nan 0.000 0.436 54 V N 5.737 125.637 119.914 -0.024 0.000 2.604 54 V HA 0.647 4.768 4.120 0.000 0.000 0.305 54 V C -0.263 175.830 176.094 -0.003 0.000 1.043 54 V CA -0.918 61.376 62.300 -0.010 0.000 0.888 54 V CB 2.269 34.085 31.823 -0.011 0.000 0.995 54 V HN 0.739 nan 8.190 nan 0.000 0.429 55 R N 2.764 123.266 120.500 0.003 0.000 2.460 55 R HA 0.762 5.102 4.340 0.000 0.000 0.303 55 R C -0.561 175.748 176.300 0.016 0.000 0.968 55 R CA -0.449 55.657 56.100 0.010 0.000 0.889 55 R CB 1.832 32.136 30.300 0.005 0.000 1.123 55 R HN 0.672 nan 8.270 nan 0.000 0.455 56 V N -0.215 119.716 119.914 0.029 0.000 3.113 56 V HA 0.418 4.538 4.120 0.000 0.000 0.316 56 V C 0.870 177.001 176.094 0.062 0.000 1.125 56 V CA -0.948 61.378 62.300 0.042 0.000 1.026 56 V CB 1.754 33.605 31.823 0.046 0.000 1.080 56 V HN 0.579 nan 8.190 nan 0.000 0.444 57 L N 1.871 123.143 121.223 0.082 0.000 2.034 57 L HA 0.584 4.924 4.340 0.000 0.000 0.203 57 L C 1.166 178.203 176.870 0.279 0.000 1.074 57 L CA 2.360 57.269 54.840 0.115 0.000 0.748 57 L CB -0.532 41.593 42.059 0.110 0.000 0.905 57 L HN 1.067 nan 8.230 nan 0.000 0.439 58 G N -3.227 105.743 108.800 0.284 0.000 2.685 58 G HA2 0.483 4.443 3.960 0.000 0.000 0.298 58 G HA3 0.483 4.443 3.960 0.000 0.000 0.298 58 G C 0.325 175.307 174.900 0.136 0.000 1.277 58 G CA -0.083 45.192 45.100 0.292 0.000 0.986 58 G HN 0.330 nan 8.290 nan 0.000 0.487 59 A N -0.381 122.487 122.820 0.081 0.000 2.015 59 A HA 0.055 4.376 4.320 0.000 0.000 0.219 59 A C 2.152 179.740 177.584 0.007 0.000 1.163 59 A CA 0.962 53.019 52.037 0.033 0.000 0.646 59 A CB -0.418 18.581 19.000 -0.002 0.000 0.806 59 A HN 0.552 nan 8.150 nan 0.000 0.448 60 I N -0.602 119.970 120.570 0.004 0.000 2.614 60 I HA -0.182 3.988 4.170 0.000 0.000 0.258 60 I C 1.892 178.020 176.117 0.017 0.000 1.189 60 I CA 1.098 62.397 61.300 -0.001 0.000 1.462 60 I CB -0.187 37.812 38.000 -0.000 0.000 1.092 60 I HN 0.256 nan 8.210 nan 0.000 0.442 61 E N 0.607 120.829 120.200 0.037 0.000 2.435 61 E HA -0.012 4.338 4.350 0.000 0.000 0.195 61 E C 2.003 178.620 176.600 0.028 0.000 1.029 61 E CA 0.445 56.868 56.400 0.038 0.000 0.865 61 E CB -0.029 29.705 29.700 0.056 0.000 0.833 61 E HN 0.453 nan 8.360 nan 0.000 0.510 62 I N 1.038 121.621 120.570 0.023 0.000 2.142 62 I HA -0.188 3.983 4.170 0.000 0.000 0.240 62 I C -0.792 175.330 176.117 0.007 0.000 1.078 62 I CA 1.056 62.364 61.300 0.015 0.000 1.343 62 I CB -1.169 36.837 38.000 0.011 0.000 1.046 62 I HN 0.097 nan 8.210 nan 0.000 0.405 63 P HA -0.178 nan 4.420 nan 0.000 0.215 63 P C 1.997 179.300 177.300 0.006 0.000 1.153 63 P CA 1.217 64.318 63.100 0.001 0.000 0.853 63 P CB 0.004 31.703 31.700 -0.003 0.000 0.788 64 V N -0.584 119.335 119.914 0.009 0.000 2.515 64 V HA -0.167 3.953 4.120 0.000 0.000 0.250 64 V C 2.103 178.206 176.094 0.014 0.000 1.058 64 V CA 1.727 64.034 62.300 0.011 0.000 1.064 64 V CB -0.730 31.101 31.823 0.013 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.137 120.060 119.914 0.013 0.000 2.407 65 V HA -0.068 4.053 4.120 0.000 0.000 0.245 65 V C 2.750 178.850 176.094 0.010 0.000 1.041 65 V CA 1.624 63.932 62.300 0.013 0.000 1.040 65 V CB -0.919 30.911 31.823 0.012 0.000 0.671 65 V HN 0.598 nan 8.190 nan 0.000 0.455 66 A N -0.441 122.382 122.820 0.005 0.000 1.940 66 A HA -0.336 3.985 4.320 0.000 0.000 0.219 66 A C 2.249 179.842 177.584 0.014 0.000 1.176 66 A CA 2.284 54.322 52.037 0.001 0.000 0.631 66 A CB -0.567 18.432 19.000 -0.002 0.000 0.814 66 A HN 0.615 nan 8.150 nan 0.000 0.446 67 Q N -0.747 119.062 119.800 0.015 0.000 2.084 67 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 67 Q C 2.022 178.040 176.000 0.030 0.000 0.978 67 Q CA 1.983 57.797 55.803 0.020 0.000 0.844 67 Q CB -0.146 28.601 28.738 0.015 0.000 0.898 67 Q HN 0.661 nan 8.270 nan 0.000 0.426 68 E N 0.433 120.652 120.200 0.032 0.000 2.072 68 E HA -0.139 4.211 4.350 0.000 0.000 0.191 68 E C 1.948 178.592 176.600 0.072 0.000 0.985 68 E CA 1.217 57.642 56.400 0.042 0.000 0.801 68 E CB -0.315 29.406 29.700 0.035 0.000 0.750 68 E HN 0.475 nan 8.360 nan 0.000 0.452 69 L N -0.044 121.227 121.223 0.079 0.000 2.093 69 L HA -0.072 4.269 4.340 0.000 0.000 0.208 69 L C 2.461 179.470 176.870 0.230 0.000 1.085 69 L CA 0.992 55.923 54.840 0.152 0.000 0.755 69 L CB -0.568 41.490 42.059 -0.003 0.000 0.904 69 L HN 0.198 nan 8.230 nan 0.000 0.435 70 A N 0.211 123.098 122.820 0.111 0.000 2.070 70 A HA -0.170 4.150 4.320 0.000 0.000 0.220 70 A C 2.305 179.935 177.584 0.077 0.000 1.159 70 A CA 1.162 53.253 52.037 0.091 0.000 0.656 70 A CB -0.455 18.574 19.000 0.047 0.000 0.800 70 A HN 0.369 nan 8.150 nan 0.000 0.453 71 R N -0.976 119.563 120.500 0.066 0.000 2.235 71 R HA 0.022 4.363 4.340 0.000 0.000 0.213 71 R C 1.344 177.643 176.300 -0.002 0.000 1.059 71 R CA 1.240 57.358 56.100 0.029 0.000 0.997 71 R CB -0.176 30.138 30.300 0.024 0.000 0.884 71 R HN 0.673 nan 8.270 nan 0.000 0.462 72 N N -0.596 118.095 118.700 -0.016 0.000 2.116 72 N HA 0.032 4.772 4.740 0.000 0.000 0.230 72 N C -1.022 174.227 175.510 -0.435 0.000 1.326 72 N CA -0.086 52.849 53.050 -0.193 0.000 0.867 72 N CB 0.636 38.985 38.487 -0.230 0.000 1.174 72 N HN 0.116 nan 8.380 nan 0.000 0.506 73 H N -0.900 118.172 119.070 0.003 0.000 2.895 73 H HA 0.261 4.817 4.556 0.001 0.000 0.373 73 H C -0.359 174.970 175.328 0.002 0.000 1.174 73 H CA -0.675 55.374 56.048 0.003 0.000 1.144 73 H CB 1.659 31.423 29.762 0.003 0.000 1.793 73 H HN -0.053 nan 8.280 nan 0.000 0.551 74 D N 0.680 121.152 120.400 0.120 0.000 2.323 74 D HA 0.199 4.839 4.640 0.000 0.000 0.209 74 D C 0.137 176.472 176.300 0.058 0.000 0.973 74 D CA 0.735 54.774 54.000 0.064 0.000 0.874 74 D CB 0.534 41.359 40.800 0.041 0.000 0.930 74 D HN 0.503 nan 8.370 nan 0.000 0.521 75 A N 0.058 122.923 122.820 0.075 0.000 2.547 75 A HA 0.554 4.874 4.320 0.000 0.000 0.297 75 A C -1.256 176.336 177.584 0.014 0.000 1.056 75 A CA -0.599 51.460 52.037 0.036 0.000 0.688 75 A CB 1.726 20.739 19.000 0.021 0.000 1.282 75 A HN -0.108 nan 8.150 nan 0.000 0.400 76 V N 1.700 121.610 119.914 -0.007 0.000 2.588 76 V HA 0.541 4.661 4.120 0.000 0.000 0.304 76 V C -0.396 175.680 176.094 -0.031 0.000 1.042 76 V CA -0.677 61.598 62.300 -0.041 0.000 0.877 76 V CB 1.710 33.511 31.823 -0.037 0.000 0.996 76 V HN 0.716 nan 8.190 nan 0.000 0.425 77 V N 3.730 123.619 119.914 -0.040 0.000 2.370 77 V HA 0.700 4.820 4.120 0.000 0.000 0.279 77 V C 0.544 176.624 176.094 -0.023 0.000 1.029 77 V CA -0.440 61.844 62.300 -0.025 0.000 0.870 77 V CB 1.494 33.304 31.823 -0.022 0.000 0.984 77 V HN 1.000 nan 8.190 nan 0.000 0.451 78 A N 7.077 129.889 122.820 -0.014 0.000 2.260 78 A HA 0.828 5.148 4.320 0.000 0.000 0.308 78 A C -0.637 176.947 177.584 -0.000 0.000 1.254 78 A CA -0.352 51.680 52.037 -0.008 0.000 0.874 78 A CB 0.221 19.216 19.000 -0.008 0.000 1.153 78 A HN 0.811 nan 8.150 nan 0.000 0.527 79 L N 2.489 123.717 121.223 0.008 0.000 2.365 79 L HA 0.877 5.218 4.340 0.000 0.000 0.273 79 L C 0.488 177.380 176.870 0.036 0.000 1.000 79 L CA -0.435 54.416 54.840 0.018 0.000 0.819 79 L CB 2.448 44.518 42.059 0.017 0.000 1.284 79 L HN 0.913 nan 8.230 nan 0.000 0.418 80 G N 1.277 110.104 108.800 0.046 0.000 2.451 80 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 80 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 80 G C -2.118 172.831 174.900 0.082 0.000 1.427 80 G CA -0.464 44.681 45.100 0.075 0.000 0.792 80 G HN 0.267 nan 8.290 nan 0.000 0.498 81 V N 0.314 120.307 119.914 0.131 0.000 2.447 81 V HA 0.551 4.671 4.120 0.000 0.000 0.292 81 V C -0.411 175.777 176.094 0.156 0.000 1.021 81 V CA -0.698 61.672 62.300 0.117 0.000 0.850 81 V CB 1.458 33.347 31.823 0.110 0.000 1.005 81 V HN 0.726 nan 8.190 nan 0.000 0.426 82 V N 5.917 125.897 119.914 0.110 0.000 2.334 82 V HA 0.508 4.629 4.120 0.000 0.000 0.281 82 V C -0.136 176.119 176.094 0.268 0.000 1.016 82 V CA -0.420 61.976 62.300 0.161 0.000 0.832 82 V CB 1.588 33.434 31.823 0.039 0.000 0.999 82 V HN 0.629 nan 8.190 nan 0.000 0.439 83 I N 4.252 124.914 120.570 0.152 0.000 2.377 83 I HA 0.456 4.626 4.170 0.000 0.000 0.293 83 I C 0.579 176.684 176.117 -0.021 0.000 0.987 83 I CA -0.588 60.709 61.300 -0.006 0.000 1.185 83 I CB 1.537 39.442 38.000 -0.158 0.000 1.341 83 I HN 0.698 nan 8.210 nan 0.000 0.455 84 R N 4.066 124.276 120.500 -0.483 0.000 2.538 84 R HA 0.267 4.608 4.340 0.000 0.000 0.282 84 R C 0.338 176.524 176.300 -0.190 0.000 1.009 84 R CA 0.323 56.060 56.100 -0.604 0.000 1.063 84 R CB 0.621 30.323 30.300 -0.996 0.000 0.945 84 R HN 0.898 nan 8.270 nan 0.000 0.414 85 G N 2.256 111.028 108.800 -0.047 0.000 3.075 85 G HA2 0.028 3.988 3.960 0.000 0.000 0.156 85 G HA3 0.028 3.988 3.960 0.000 0.000 0.156 85 G C 0.010 174.905 174.900 -0.007 0.000 1.403 85 G CA -0.297 44.803 45.100 -0.000 0.000 1.033 85 G HN 0.699 nan 8.290 nan 0.000 0.589 86 Q N -0.619 119.193 119.800 0.020 0.000 2.376 86 Q HA 0.138 4.479 4.340 0.000 0.000 0.206 86 Q C 1.039 177.060 176.000 0.036 0.000 0.921 86 Q CA 0.815 56.628 55.803 0.017 0.000 0.911 86 Q CB 0.394 29.142 28.738 0.017 0.000 1.032 86 Q HN 0.548 nan 8.270 nan 0.000 0.510 87 T N -2.373 112.222 114.554 0.067 0.000 2.948 87 T HA 0.329 4.679 4.350 0.000 0.000 0.285 87 T C -2.270 172.519 174.700 0.148 0.000 1.019 87 T CA -2.061 60.100 62.100 0.101 0.000 1.013 87 T CB 1.247 70.178 68.868 0.105 0.000 1.117 87 T HN -0.241 nan 8.240 nan 0.000 0.533 88 P HA 0.041 nan 4.420 nan 0.000 0.239 88 P C 0.962 178.416 177.300 0.257 0.000 1.184 88 P CA 0.529 63.740 63.100 0.185 0.000 0.760 88 P CB -0.285 31.569 31.700 0.257 0.000 0.884 89 H N -0.778 118.420 119.070 0.213 0.000 2.426 89 H HA -0.194 4.362 4.556 0.000 0.000 0.298 89 H C 1.661 177.076 175.328 0.144 0.000 1.107 89 H CA 1.402 57.581 56.048 0.218 0.000 1.298 89 H CB -0.844 28.983 29.762 0.108 0.000 1.377 89 H HN 0.077 nan 8.280 nan 0.000 0.519 90 F N 1.387 121.301 119.950 -0.060 0.000 2.091 90 F HA -0.271 4.256 4.527 0.001 0.000 0.299 90 F C 1.935 177.609 175.800 -0.210 0.000 1.103 90 F CA 2.194 60.106 58.000 -0.145 0.000 1.228 90 F CB -0.380 38.568 39.000 -0.086 0.000 0.984 90 F HN 0.217 nan 8.300 nan 0.000 0.477 91 D N -0.588 119.646 120.400 -0.277 0.000 2.123 91 D HA -0.230 4.410 4.640 0.000 0.000 0.196 91 D C 2.124 178.098 176.300 -0.543 0.000 0.992 91 D CA 1.919 55.620 54.000 -0.498 0.000 0.833 91 D CB -0.814 39.645 40.800 -0.568 0.000 0.954 91 D HN 0.410 nan 8.370 nan 0.000 0.455 92 Y N 0.626 120.801 120.300 -0.208 0.000 2.395 92 Y HA -0.039 4.512 4.550 0.000 0.000 0.293 92 Y C 2.529 178.271 175.900 -0.263 0.000 1.123 92 Y CA 0.081 58.066 58.100 -0.191 0.000 1.227 92 Y CB -0.634 37.755 38.460 -0.118 0.000 1.012 92 Y HN -0.175 nan 8.280 nan 0.000 0.552 93 V N -1.489 118.254 119.914 -0.285 0.000 2.358 93 V HA -0.293 3.828 4.120 0.000 0.000 0.246 93 V C 2.227 178.154 176.094 -0.279 0.000 1.047 93 V CA 1.715 63.827 62.300 -0.312 0.000 1.035 93 V CB -0.875 30.694 31.823 -0.423 0.000 0.658 93 V HN 0.511 nan 8.190 nan 0.000 0.452 94 C N -0.036 119.019 119.300 -0.409 0.000 2.435 94 C HA -0.110 4.351 4.460 0.000 0.000 0.279 94 C C 2.481 177.331 174.990 -0.233 0.000 1.321 94 C CA 0.518 59.313 59.018 -0.372 0.000 1.752 94 C CB -1.026 26.364 27.740 -0.584 0.000 1.959 94 C HN 0.580 nan 8.230 nan 0.000 0.500 95 D N 1.248 121.524 120.400 -0.206 0.000 2.117 95 D HA -0.076 4.564 4.640 0.000 0.000 0.197 95 D C 2.324 178.581 176.300 -0.073 0.000 0.987 95 D CA 1.756 55.687 54.000 -0.115 0.000 0.829 95 D CB -0.509 40.250 40.800 -0.068 0.000 0.961 95 D HN 0.472 nan 8.370 nan 0.000 0.460 96 A N 0.451 123.230 122.820 -0.068 0.000 1.902 96 A HA -0.142 4.178 4.320 0.000 0.000 0.217 96 A C 2.517 180.070 177.584 -0.051 0.000 1.181 96 A CA 1.363 53.372 52.037 -0.047 0.000 0.623 96 A CB -0.762 18.213 19.000 -0.043 0.000 0.818 96 A HN 0.148 nan 8.150 nan 0.000 0.443 97 V N -0.215 119.655 119.914 -0.074 0.000 2.295 97 V HA -0.238 3.882 4.120 0.000 0.000 0.246 97 V C 2.749 178.811 176.094 -0.053 0.000 1.049 97 V CA 2.494 64.757 62.300 -0.062 0.000 1.024 97 V CB -1.436 30.340 31.823 -0.078 0.000 0.648 97 V HN 0.611 nan 8.190 nan 0.000 0.447 98 T N -0.372 114.142 114.554 -0.066 0.000 2.607 98 T HA -0.324 4.026 4.350 0.000 0.000 0.267 98 T C 1.947 176.625 174.700 -0.037 0.000 1.049 98 T CA 2.072 64.140 62.100 -0.053 0.000 1.162 98 T CB -0.353 68.477 68.868 -0.064 0.000 0.863 98 T HN 0.528 nan 8.240 nan 0.000 0.424 99 Q N 0.153 119.932 119.800 -0.035 0.000 2.061 99 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 99 Q C 2.759 178.748 176.000 -0.018 0.000 0.984 99 Q CA 1.477 57.266 55.803 -0.023 0.000 0.846 99 Q CB -0.525 28.203 28.738 -0.018 0.000 0.902 99 Q HN 0.627 nan 8.270 nan 0.000 0.421 100 G N 0.678 109.466 108.800 -0.020 0.000 2.404 100 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 100 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 100 G C 1.386 176.279 174.900 -0.012 0.000 1.174 100 G CA 0.501 45.593 45.100 -0.014 0.000 0.780 100 G HN 0.168 nan 8.290 nan 0.000 0.537 101 L N 0.543 121.756 121.223 -0.015 0.000 2.093 101 L HA -0.059 4.281 4.340 0.000 0.000 0.208 101 L C 3.159 180.022 176.870 -0.011 0.000 1.085 101 L CA 1.488 56.320 54.840 -0.013 0.000 0.755 101 L CB -0.876 41.173 42.059 -0.016 0.000 0.904 101 L HN 0.182 nan 8.230 nan 0.000 0.435 102 T N -0.790 113.756 114.554 -0.013 0.000 2.746 102 T HA -0.211 4.139 4.350 0.000 0.000 0.267 102 T C 2.006 176.702 174.700 -0.008 0.000 1.039 102 T CA 1.232 63.326 62.100 -0.011 0.000 1.142 102 T CB -0.204 68.656 68.868 -0.014 0.000 0.866 102 T HN 0.271 nan 8.240 nan 0.000 0.444 103 R N 0.704 121.199 120.500 -0.007 0.000 2.073 103 R HA -0.069 4.271 4.340 0.000 0.000 0.234 103 R C 2.365 178.664 176.300 -0.002 0.000 1.134 103 R CA 1.213 57.310 56.100 -0.004 0.000 0.952 103 R CB -0.592 29.706 30.300 -0.004 0.000 0.850 103 R HN 0.222 nan 8.270 nan 0.000 0.433 104 V N 1.354 121.267 119.914 -0.001 0.000 2.332 104 V HA -0.293 3.827 4.120 0.000 0.000 0.248 104 V C 2.526 178.622 176.094 0.004 0.000 1.055 104 V CA 2.183 64.484 62.300 0.002 0.000 1.038 104 V CB -0.553 31.272 31.823 0.003 0.000 0.651 104 V HN 0.631 nan 8.190 nan 0.000 0.450 105 S N 0.145 115.845 115.700 0.001 0.000 2.370 105 S HA -0.168 4.302 4.470 0.000 0.000 0.226 105 S C 1.939 176.540 174.600 0.001 0.000 1.033 105 S CA 1.737 59.938 58.200 0.001 0.000 1.011 105 S CB -0.625 62.574 63.200 -0.002 0.000 0.852 105 S HN 0.527 nan 8.310 nan 0.000 0.457 106 L N 1.005 122.228 121.223 -0.000 0.000 2.179 106 L HA 0.026 4.366 4.340 0.000 0.000 0.208 106 L C 2.378 179.248 176.870 0.001 0.000 1.096 106 L CA 1.077 55.916 54.840 -0.001 0.000 0.779 106 L CB -0.625 41.432 42.059 -0.002 0.000 0.922 106 L HN 0.208 nan 8.230 nan 0.000 0.443 107 D N 0.019 120.420 120.400 0.002 0.000 2.117 107 D HA -0.153 4.488 4.640 0.000 0.000 0.197 107 D C 2.290 178.593 176.300 0.005 0.000 0.987 107 D CA 1.830 55.832 54.000 0.003 0.000 0.829 107 D CB 0.060 40.863 40.800 0.004 0.000 0.961 107 D HN 0.300 nan 8.370 nan 0.000 0.460 108 S N -1.366 114.339 115.700 0.007 0.000 2.535 108 S HA 0.103 4.573 4.470 0.000 0.000 0.214 108 S C 0.684 175.289 174.600 0.008 0.000 0.980 108 S CA 0.174 58.379 58.200 0.010 0.000 0.907 108 S CB 0.336 63.545 63.200 0.016 0.000 0.790 108 S HN -0.023 nan 8.310 nan 0.000 0.510 109 S N 1.018 116.722 115.700 0.005 0.000 3.631 109 S HA -0.118 4.353 4.470 0.000 0.000 0.366 109 S C -0.155 174.448 174.600 0.005 0.000 0.993 109 S CA 0.942 59.144 58.200 0.003 0.000 1.167 109 S CB -2.216 60.984 63.200 0.001 0.000 0.909 109 S HN 0.783 nan 8.310 nan 0.000 0.478 110 T N 2.210 116.769 114.554 0.008 0.000 2.861 110 T HA 0.508 4.859 4.350 0.000 0.000 0.287 110 T C -2.903 171.803 174.700 0.009 0.000 1.003 110 T CA -1.540 60.568 62.100 0.013 0.000 0.977 110 T CB 1.943 70.826 68.868 0.024 0.000 0.996 110 T HN -0.191 nan 8.240 nan 0.000 0.448 111 P HA 0.192 nan 4.420 nan 0.000 0.265 111 P C -0.705 176.597 177.300 0.003 0.000 1.222 111 P CA -0.277 62.825 63.100 0.003 0.000 0.767 111 P CB 0.104 31.805 31.700 0.003 0.000 0.801 112 I N 2.986 123.556 120.570 -0.001 0.000 2.388 112 I HA 0.329 4.499 4.170 0.000 0.000 0.281 112 I C 0.672 176.784 176.117 -0.007 0.000 1.046 112 I CA -1.336 59.961 61.300 -0.004 0.000 1.187 112 I CB 0.358 38.355 38.000 -0.004 0.000 1.351 112 I HN 0.255 nan 8.210 nan 0.000 0.472 113 A N 5.184 128.000 122.820 -0.008 0.000 2.440 113 A HA 0.213 4.533 4.320 0.000 0.000 0.251 113 A C 0.383 177.961 177.584 -0.009 0.000 1.089 113 A CA -0.243 51.789 52.037 -0.008 0.000 0.779 113 A CB -0.122 18.873 19.000 -0.007 0.000 1.022 113 A HN 0.759 nan 8.150 nan 0.000 0.492 114 N N 1.888 120.583 118.700 -0.009 0.000 2.558 114 N HA 0.420 5.160 4.740 0.000 0.000 0.233 114 N C 0.625 176.131 175.510 -0.006 0.000 1.038 114 N CA 0.269 53.313 53.050 -0.010 0.000 0.934 114 N CB 0.528 39.006 38.487 -0.015 0.000 1.175 114 N HN 0.629 nan 8.380 nan 0.000 0.512 115 G N 2.253 111.051 108.800 -0.003 0.000 3.820 115 G HA2 0.153 4.113 3.960 0.000 0.000 0.293 115 G HA3 0.153 4.113 3.960 0.000 0.000 0.293 115 G C -0.279 174.626 174.900 0.008 0.000 1.152 115 G CA -0.197 44.904 45.100 0.003 0.000 0.921 115 G HN 0.398 nan 8.290 nan 0.000 0.544 116 V N 2.248 122.164 119.914 0.003 0.000 2.368 116 V HA 0.253 4.374 4.120 0.000 0.000 0.266 116 V C 0.445 176.544 176.094 0.009 0.000 1.045 116 V CA -0.545 61.759 62.300 0.007 0.000 0.899 116 V CB 1.020 32.838 31.823 -0.008 0.000 1.006 116 V HN 0.231 nan 8.190 nan 0.000 0.470 117 L N 5.365 126.602 121.223 0.024 0.000 2.410 117 L HA 0.361 4.702 4.340 0.000 0.000 0.273 117 L C 0.676 177.580 176.870 0.057 0.000 1.152 117 L CA 0.106 54.965 54.840 0.032 0.000 0.855 117 L CB 0.925 43.001 42.059 0.027 0.000 1.129 117 L HN 0.774 nan 8.230 nan 0.000 0.463 118 T N -1.141 113.463 114.554 0.084 0.000 3.064 118 T HA 0.449 4.799 4.350 0.000 0.000 0.367 118 T C -0.128 174.740 174.700 0.281 0.000 1.202 118 T CA -0.743 61.478 62.100 0.202 0.000 1.133 118 T CB 0.778 69.689 68.868 0.071 0.000 1.074 118 T HN 0.654 nan 8.240 nan 0.000 0.519 119 T N 0.299 114.978 114.554 0.208 0.000 2.932 119 T HA 0.505 4.855 4.350 0.000 0.000 0.289 119 T C 0.738 175.302 174.700 -0.227 0.000 1.039 119 T CA -0.993 61.109 62.100 0.004 0.000 1.024 119 T CB 1.639 70.489 68.868 -0.030 0.000 1.090 119 T HN 0.196 nan 8.240 nan 0.000 0.496 120 N N 0.803 119.365 118.700 -0.229 0.000 2.333 120 N HA 0.071 4.811 4.740 0.000 0.000 0.178 120 N C 0.924 176.301 175.510 -0.222 0.000 1.018 120 N CA 1.111 53.976 53.050 -0.307 0.000 0.882 120 N CB 0.015 38.379 38.487 -0.204 0.000 0.984 120 N HN 0.938 nan 8.380 nan 0.000 0.434 121 T N -2.965 111.502 114.554 -0.145 0.000 2.907 121 T HA 0.319 4.669 4.350 0.000 0.000 0.290 121 T C 0.790 175.434 174.700 -0.093 0.000 1.066 121 T CA -0.793 61.245 62.100 -0.104 0.000 1.012 121 T CB 2.745 71.570 68.868 -0.072 0.000 1.184 121 T HN -0.097 nan 8.240 nan 0.000 0.522 122 E N 0.183 120.338 120.200 -0.074 0.000 2.106 122 E HA -0.160 4.190 4.350 0.000 0.000 0.192 122 E C 1.568 178.140 176.600 -0.047 0.000 0.984 122 E CA 1.206 57.564 56.400 -0.070 0.000 0.806 122 E CB 0.006 29.687 29.700 -0.032 0.000 0.750 122 E HN 0.774 nan 8.360 nan 0.000 0.458 123 E N 0.501 120.680 120.200 -0.034 0.000 2.085 123 E HA -0.221 4.129 4.350 0.000 0.000 0.194 123 E C 2.131 178.716 176.600 -0.026 0.000 0.994 123 E CA 1.356 57.742 56.400 -0.024 0.000 0.801 123 E CB -0.018 29.670 29.700 -0.020 0.000 0.743 123 E HN 0.290 nan 8.360 nan 0.000 0.453 124 Q N -0.336 119.443 119.800 -0.035 0.000 2.124 124 Q HA -0.124 4.217 4.340 0.000 0.000 0.202 124 Q C 2.187 178.172 176.000 -0.025 0.000 0.977 124 Q CA 1.285 57.070 55.803 -0.030 0.000 0.850 124 Q CB -0.118 28.597 28.738 -0.038 0.000 0.901 124 Q HN 0.304 nan 8.270 nan 0.000 0.429 125 A N 0.566 123.365 122.820 -0.036 0.000 1.929 125 A HA -0.104 4.216 4.320 0.000 0.000 0.216 125 A C 2.029 179.604 177.584 -0.016 0.000 1.176 125 A CA 0.802 52.820 52.037 -0.031 0.000 0.628 125 A CB -0.511 18.451 19.000 -0.065 0.000 0.816 125 A HN 0.260 nan 8.150 nan 0.000 0.444 126 L N -0.497 120.717 121.223 -0.016 0.000 2.046 126 L HA -0.191 4.150 4.340 0.000 0.000 0.208 126 L C 2.168 179.037 176.870 -0.002 0.000 1.077 126 L CA 1.671 56.508 54.840 -0.003 0.000 0.747 126 L CB -0.462 41.596 42.059 -0.002 0.000 0.896 126 L HN 0.330 nan 8.230 nan 0.000 0.432 127 D N -0.129 120.268 120.400 -0.006 0.000 2.348 127 D HA -0.107 4.534 4.640 0.000 0.000 0.216 127 D C 1.726 178.025 176.300 -0.002 0.000 0.970 127 D CA 0.821 54.819 54.000 -0.004 0.000 0.889 127 D CB 0.235 41.031 40.800 -0.007 0.000 0.912 127 D HN 0.139 nan 8.370 nan 0.000 0.524 128 R N -1.093 119.406 120.500 -0.001 0.000 2.543 128 R HA 0.418 4.758 4.340 0.000 0.000 0.323 128 R C 1.057 177.361 176.300 0.005 0.000 1.002 128 R CA 0.243 56.344 56.100 0.002 0.000 1.106 128 R CB 1.014 31.315 30.300 0.002 0.000 1.280 128 R HN -0.012 nan 8.270 nan 0.000 0.549 129 A N 0.163 122.987 122.820 0.007 0.000 2.169 129 A HA 0.317 4.637 4.320 0.000 0.000 0.210 129 A C 1.306 178.896 177.584 0.010 0.000 1.168 129 A CA 0.700 52.743 52.037 0.011 0.000 0.813 129 A CB 0.270 19.279 19.000 0.015 0.000 0.861 129 A HN 0.318 nan 8.150 nan 0.000 0.481 130 G N -0.583 108.222 108.800 0.007 0.000 2.165 130 G HA2 -0.164 3.797 3.960 0.000 0.000 0.226 130 G HA3 -0.164 3.797 3.960 0.000 0.000 0.226 130 G C -0.036 174.868 174.900 0.007 0.000 1.035 130 G CA 0.175 45.279 45.100 0.007 0.000 0.744 130 G HN 0.394 nan 8.290 nan 0.000 0.501 131 L N -0.597 120.630 121.223 0.007 0.000 2.466 131 L HA 0.352 4.693 4.340 0.000 0.000 0.257 131 L C -0.014 176.860 176.870 0.006 0.000 1.189 131 L CA -1.771 53.074 54.840 0.007 0.000 0.813 131 L CB 0.336 42.400 42.059 0.009 0.000 1.118 131 L HN -0.076 nan 8.230 nan 0.000 0.471 132 P HA -0.227 nan 4.420 nan 0.000 0.222 132 P C 0.960 178.262 177.300 0.003 0.000 1.157 132 P CA 1.904 65.006 63.100 0.004 0.000 0.905 132 P CB -0.117 31.585 31.700 0.004 0.000 0.792 133 T N -5.735 108.821 114.554 0.003 0.000 3.145 133 T HA 0.250 4.600 4.350 0.000 0.000 0.255 133 T C 0.590 175.291 174.700 0.001 0.000 1.039 133 T CA -0.363 61.739 62.100 0.002 0.000 0.928 133 T CB -0.449 68.420 68.868 0.002 0.000 1.029 133 T HN -0.113 nan 8.240 nan 0.000 0.554 134 S N 1.197 116.898 115.700 0.002 0.000 2.580 134 S HA 0.585 5.056 4.470 0.000 0.000 0.274 134 S C 1.642 176.242 174.600 0.001 0.000 1.329 134 S CA -0.266 57.935 58.200 0.001 0.000 1.036 134 S CB 1.120 64.321 63.200 0.003 0.000 0.919 134 S HN 0.532 nan 8.310 nan 0.000 0.515 135 A N 1.966 124.786 122.820 -0.000 0.000 1.929 135 A HA 0.044 4.364 4.320 0.000 0.000 0.216 135 A C 0.806 178.390 177.584 0.000 0.000 1.176 135 A CA 0.837 52.874 52.037 -0.001 0.000 0.628 135 A CB -0.258 18.741 19.000 -0.002 0.000 0.816 135 A HN 0.893 nan 8.150 nan 0.000 0.444 136 E N -1.927 118.273 120.200 0.001 0.000 2.456 136 E HA 0.522 4.872 4.350 0.000 0.000 0.276 136 E C -1.998 174.604 176.600 0.003 0.000 0.981 136 E CA -0.939 55.462 56.400 0.001 0.000 0.814 136 E CB 1.073 30.774 29.700 0.001 0.000 1.382 136 E HN -0.076 nan 8.360 nan 0.000 0.459 137 D N 0.358 120.760 120.400 0.003 0.000 2.440 137 D HA 0.171 4.811 4.640 0.000 0.000 0.252 137 D C -0.038 176.265 176.300 0.004 0.000 1.180 137 D CA -0.538 53.464 54.000 0.004 0.000 0.894 137 D CB 1.195 41.998 40.800 0.005 0.000 1.111 137 D HN 0.313 nan 8.370 nan 0.000 0.544 138 K N 1.667 122.071 120.400 0.005 0.000 2.296 138 K HA 0.065 4.385 4.320 0.000 0.000 0.200 138 K C 1.743 178.346 176.600 0.005 0.000 1.048 138 K CA 0.473 56.763 56.287 0.005 0.000 0.966 138 K CB 0.002 32.505 32.500 0.006 0.000 0.754 138 K HN 0.472 nan 8.250 nan 0.000 0.466 139 G N 1.493 110.297 108.800 0.007 0.000 2.402 139 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 139 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 139 G C 1.713 176.615 174.900 0.003 0.000 1.162 139 G CA 0.972 46.076 45.100 0.006 0.000 0.777 139 G HN 0.355 nan 8.290 nan 0.000 0.539 140 A N 0.461 123.283 122.820 0.004 0.000 1.873 140 A HA -0.049 4.271 4.320 0.000 0.000 0.215 140 A C 2.321 179.906 177.584 0.002 0.000 1.186 140 A CA 1.873 53.912 52.037 0.003 0.000 0.616 140 A CB -0.463 18.538 19.000 0.003 0.000 0.823 140 A HN 0.422 nan 8.150 nan 0.000 0.442 141 Q N -0.630 119.171 119.800 0.002 0.000 2.096 141 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 141 Q C 2.400 178.400 176.000 -0.000 0.000 0.982 141 Q CA 1.499 57.303 55.803 0.001 0.000 0.850 141 Q CB -0.394 28.344 28.738 0.001 0.000 0.901 141 Q HN 0.688 nan 8.270 nan 0.000 0.422 142 A N 0.304 123.124 122.820 -0.001 0.000 1.930 142 A HA -0.161 4.159 4.320 0.000 0.000 0.217 142 A C 2.199 179.782 177.584 -0.003 0.000 1.175 142 A CA 1.778 53.814 52.037 -0.002 0.000 0.627 142 A CB -0.713 18.285 19.000 -0.002 0.000 0.815 142 A HN 0.325 nan 8.150 nan 0.000 0.443 143 T N -0.359 114.194 114.554 -0.002 0.000 2.777 143 T HA -0.092 4.258 4.350 0.000 0.000 0.266 143 T C 1.883 176.583 174.700 -0.001 0.000 1.040 143 T CA 1.428 63.526 62.100 -0.003 0.000 1.141 143 T CB -0.429 68.438 68.868 -0.002 0.000 0.868 143 T HN 0.150 nan 8.240 nan 0.000 0.444 144 V N 1.951 121.865 119.914 0.000 0.000 2.287 144 V HA -0.218 3.903 4.120 0.000 0.000 0.248 144 V C 2.941 179.034 176.094 -0.000 0.000 1.053 144 V CA 1.825 64.126 62.300 0.001 0.000 1.027 144 V CB -1.297 30.526 31.823 0.001 0.000 0.646 144 V HN 0.543 nan 8.190 nan 0.000 0.447 145 A N -0.062 122.757 122.820 -0.001 0.000 1.883 145 A HA -0.172 4.148 4.320 0.000 0.000 0.217 145 A C 2.430 180.013 177.584 -0.002 0.000 1.186 145 A CA 2.389 54.425 52.037 -0.002 0.000 0.624 145 A CB -0.871 18.127 19.000 -0.003 0.000 0.822 145 A HN 0.599 nan 8.150 nan 0.000 0.444 146 A N -0.378 122.441 122.820 -0.002 0.000 1.877 146 A HA -0.019 4.301 4.320 0.000 0.000 0.216 146 A C 2.198 179.783 177.584 0.002 0.000 1.186 146 A CA 1.515 53.551 52.037 -0.001 0.000 0.620 146 A CB -0.607 18.391 19.000 -0.003 0.000 0.822 146 A HN 0.474 nan 8.150 nan 0.000 0.443 147 L N -0.883 120.342 121.223 0.003 0.000 2.056 147 L HA -0.153 4.187 4.340 0.000 0.000 0.207 147 L C 3.101 179.973 176.870 0.003 0.000 1.078 147 L CA 1.017 55.860 54.840 0.005 0.000 0.749 147 L CB -0.605 41.457 42.059 0.006 0.000 0.901 147 L HN 0.434 nan 8.230 nan 0.000 0.433 148 A N -0.158 122.662 122.820 0.001 0.000 1.902 148 A HA -0.181 4.139 4.320 0.000 0.000 0.217 148 A C 2.355 179.936 177.584 -0.004 0.000 1.181 148 A CA 2.297 54.334 52.037 -0.001 0.000 0.623 148 A CB -0.861 18.138 19.000 -0.002 0.000 0.818 148 A HN 0.409 nan 8.150 nan 0.000 0.443 149 T N 0.215 114.767 114.554 -0.003 0.000 2.857 149 T HA 0.081 4.431 4.350 0.000 0.000 0.266 149 T C 2.199 176.896 174.700 -0.006 0.000 1.048 149 T CA 1.284 63.381 62.100 -0.006 0.000 1.139 149 T CB -0.386 68.479 68.868 -0.004 0.000 0.874 149 T HN 0.569 nan 8.240 nan 0.000 0.455 150 A N 1.295 124.114 122.820 -0.001 0.000 1.933 150 A HA 0.058 4.378 4.320 0.000 0.000 0.218 150 A C 2.275 179.856 177.584 -0.005 0.000 1.175 150 A CA 1.107 53.145 52.037 0.001 0.000 0.628 150 A CB -0.812 18.195 19.000 0.011 0.000 0.814 150 A HN 0.456 nan 8.150 nan 0.000 0.444 151 L N -0.933 120.287 121.223 -0.005 0.000 2.093 151 L HA -0.124 4.216 4.340 0.000 0.000 0.208 151 L C 2.766 179.623 176.870 -0.022 0.000 1.085 151 L CA 1.601 56.435 54.840 -0.009 0.000 0.755 151 L CB -0.672 41.386 42.059 -0.003 0.000 0.904 151 L HN 0.326 nan 8.230 nan 0.000 0.435 152 T N 0.181 114.722 114.554 -0.021 0.000 2.708 152 T HA -0.158 4.192 4.350 0.000 0.000 0.266 152 T C 1.929 176.603 174.700 -0.042 0.000 1.037 152 T CA 1.260 63.343 62.100 -0.029 0.000 1.146 152 T CB -0.216 68.640 68.868 -0.020 0.000 0.865 152 T HN 0.184 nan 8.240 nan 0.000 0.435 153 L N 0.374 121.577 121.223 -0.034 0.000 2.141 153 L HA -0.002 4.338 4.340 0.000 0.000 0.209 153 L C 2.860 179.697 176.870 -0.055 0.000 1.094 153 L CA 1.018 55.835 54.840 -0.038 0.000 0.763 153 L CB -0.441 41.605 42.059 -0.022 0.000 0.908 153 L HN 0.143 nan 8.230 nan 0.000 0.437 154 R N 0.102 120.571 120.500 -0.052 0.000 2.081 154 R HA -0.168 4.173 4.340 0.000 0.000 0.235 154 R C 2.109 178.321 176.300 -0.147 0.000 1.131 154 R CA 1.300 57.361 56.100 -0.064 0.000 0.960 154 R CB 0.049 30.330 30.300 -0.032 0.000 0.856 154 R HN 0.295 nan 8.270 nan 0.000 0.436 155 E N 0.461 120.568 120.200 -0.155 0.000 2.152 155 E HA -0.115 4.236 4.350 0.000 0.000 0.192 155 E C 2.009 178.433 176.600 -0.294 0.000 0.983 155 E CA 0.735 56.980 56.400 -0.257 0.000 0.818 155 E CB 0.029 29.650 29.700 -0.133 0.000 0.758 155 E HN 0.405 nan 8.360 nan 0.000 0.467 156 L N 0.062 121.184 121.223 -0.168 0.000 2.313 156 L HA -0.011 4.330 4.340 0.000 0.000 0.214 156 L C 1.515 178.316 176.870 -0.115 0.000 1.119 156 L CA 0.462 55.230 54.840 -0.121 0.000 0.809 156 L CB 0.029 42.048 42.059 -0.068 0.000 0.933 156 L HN -0.103 nan 8.230 nan 0.000 0.449 157 R N -0.257 120.170 120.500 -0.123 0.000 2.531 157 R HA 0.501 4.841 4.340 0.000 0.000 0.260 157 R C 0.204 176.473 176.300 -0.052 0.000 1.144 157 R CA -0.399 55.660 56.100 -0.068 0.000 1.171 157 R CB 0.449 30.725 30.300 -0.040 0.000 1.199 157 R HN 0.012 nan 8.270 nan 0.000 0.594 158 A N 1.396 124.225 122.820 0.016 0.000 2.522 158 A HA 0.046 4.367 4.320 0.000 0.000 0.256 158 A C -0.484 177.199 177.584 0.165 0.000 1.086 158 A CA 0.504 52.588 52.037 0.078 0.000 0.763 158 A CB -0.768 18.264 19.000 0.052 0.000 1.024 158 A HN 0.961 nan 8.150 nan 0.000 0.502 159 H N 0.736 119.807 119.070 0.000 0.000 2.888 159 H HA 0.525 5.081 4.556 -0.000 0.000 0.280 159 H C -0.260 175.068 175.328 0.000 0.000 1.431 159 H CA 0.123 56.172 56.048 0.000 0.000 1.573 159 H CB -0.271 29.492 29.762 0.001 0.000 1.924 159 H HN 1.058 nan 8.280 nan 0.000 0.645 160 S N 0.000 115.667 115.700 -0.054 0.000 2.498 160 S HA 0.000 4.470 4.470 0.000 0.000 0.327 160 S CA 0.000 58.134 58.200 -0.109 0.000 1.107 160 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517