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_A 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 0.000 177.300 177.300 -0.000 0.000 1.155 11 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 11 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 12 S N -0.987 114.713 115.700 0.000 0.000 2.884 12 S HA -0.344 4.125 4.470 -0.001 0.000 0.274 12 S C 1.031 175.631 174.600 0.000 0.000 1.308 12 S CA 1.656 59.856 58.200 0.001 0.000 1.340 12 S CB -1.359 61.842 63.200 0.001 0.000 1.657 12 S HN 0.330 nan 8.310 nan 0.000 0.699 13 L N 2.598 123.821 121.223 -0.001 0.000 2.145 13 L HA 0.380 4.719 4.340 -0.001 0.000 0.201 13 L C 0.432 177.301 176.870 -0.002 0.000 1.075 13 L CA 1.943 56.782 54.840 -0.001 0.000 0.773 13 L CB -0.069 41.989 42.059 -0.002 0.000 0.936 13 L HN 0.737 nan 8.230 nan 0.000 0.451 14 D N -1.353 119.045 120.400 -0.004 0.000 2.601 14 D HA 0.559 5.198 4.640 -0.001 0.000 0.230 14 D C -0.404 175.893 176.300 -0.006 0.000 1.106 14 D CA -0.133 53.864 54.000 -0.005 0.000 0.873 14 D CB 2.140 42.935 40.800 -0.008 0.000 1.515 14 D HN 0.090 nan 8.370 nan 0.000 0.468 15 A N 0.616 123.433 122.820 -0.005 0.000 2.268 15 A HA 0.097 4.416 4.320 -0.001 0.000 0.224 15 A C 0.986 178.569 177.584 -0.001 0.000 2.862 15 A CA 0.358 52.392 52.037 -0.004 0.000 1.769 15 A CB -1.241 17.759 19.000 0.000 0.000 0.244 15 A HN 0.548 nan 8.150 nan 0.000 0.706 16 S N -0.895 114.803 115.700 -0.003 0.000 2.402 16 S HA 0.043 4.512 4.470 -0.001 0.000 0.229 16 S C 1.784 176.383 174.600 -0.001 0.000 1.021 16 S CA 1.750 59.949 58.200 -0.001 0.000 0.974 16 S CB -0.422 62.776 63.200 -0.003 0.000 0.800 16 S HN 1.388 nan 8.310 nan 0.000 0.484 17 G N 0.964 109.760 108.800 -0.006 0.000 2.683 17 G HA2 0.259 4.218 3.960 -0.001 0.000 0.213 17 G HA3 0.259 4.218 3.960 -0.001 0.000 0.213 17 G C 0.370 175.268 174.900 -0.004 0.000 1.142 17 G CA -0.038 45.057 45.100 -0.009 0.000 0.793 17 G HN 0.428 nan 8.290 nan 0.000 0.534 18 V N 1.551 121.466 119.914 0.002 0.000 2.655 18 V HA 0.172 4.291 4.120 -0.001 0.000 0.300 18 V C 0.316 176.428 176.094 0.029 0.000 1.044 18 V CA -0.160 62.147 62.300 0.013 0.000 1.095 18 V CB 0.835 32.667 31.823 0.015 0.000 0.952 18 V HN 0.259 nan 8.190 nan 0.000 0.485 19 R N 4.279 124.804 120.500 0.041 0.000 2.198 19 R HA 0.492 4.831 4.340 -0.001 0.000 0.339 19 R C -0.861 175.552 176.300 0.189 0.000 1.020 19 R CA -0.696 55.455 56.100 0.084 0.000 0.864 19 R CB 1.029 31.323 30.300 -0.010 0.000 1.105 19 R HN 0.492 nan 8.270 nan 0.000 0.463 20 L N 2.400 123.736 121.223 0.189 0.000 2.307 20 L HA 0.616 4.956 4.340 -0.001 0.000 0.284 20 L C -0.813 176.063 176.870 0.010 0.000 1.023 20 L CA -0.306 54.596 54.840 0.103 0.000 0.810 20 L CB 1.713 43.797 42.059 0.042 0.000 1.231 20 L HN 0.719 nan 8.230 nan 0.000 0.423 21 A N 6.023 128.718 122.820 -0.209 0.000 2.350 21 A HA 0.847 5.166 4.320 -0.001 0.000 0.324 21 A C -0.943 176.530 177.584 -0.185 0.000 1.118 21 A CA -0.510 51.277 52.037 -0.417 0.000 0.783 21 A CB 0.799 19.302 19.000 -0.828 0.000 1.236 21 A HN 0.673 nan 8.150 nan 0.000 0.457 22 I N 2.081 122.569 120.570 -0.137 0.000 2.439 22 I HA 0.403 4.572 4.170 -0.001 0.000 0.285 22 I C -0.642 175.438 176.117 -0.062 0.000 1.021 22 I CA -0.847 60.408 61.300 -0.074 0.000 1.091 22 I CB 1.910 39.886 38.000 -0.041 0.000 1.242 22 I HN 0.375 nan 8.210 nan 0.000 0.439 23 V N 6.405 126.290 119.914 -0.047 0.000 2.384 23 V HA 0.869 4.988 4.120 -0.001 0.000 0.287 23 V C -0.295 175.795 176.094 -0.007 0.000 1.020 23 V CA -0.066 62.218 62.300 -0.027 0.000 0.850 23 V CB 1.355 33.161 31.823 -0.028 0.000 0.987 23 V HN 0.817 nan 8.190 nan 0.000 0.436 24 A N 5.287 128.111 122.820 0.007 0.000 2.343 24 A HA 0.814 5.134 4.320 -0.001 0.000 0.308 24 A C 0.112 177.721 177.584 0.042 0.000 1.092 24 A CA -0.112 51.939 52.037 0.024 0.000 0.751 24 A CB 1.531 20.545 19.000 0.023 0.000 1.203 24 A HN 1.353 nan 8.150 nan 0.000 0.452 25 S N 1.568 117.304 115.700 0.060 0.000 2.617 25 S HA 0.431 4.900 4.470 -0.001 0.000 0.259 25 S C 0.699 175.368 174.600 0.116 0.000 1.301 25 S CA 0.301 58.558 58.200 0.094 0.000 0.984 25 S CB 1.087 64.353 63.200 0.110 0.000 0.954 25 S HN 0.700 nan 8.310 nan 0.000 0.572 26 S N -1.724 114.067 115.700 0.152 0.000 2.549 26 S HA 0.179 4.648 4.470 -0.001 0.000 0.225 26 S C -0.446 174.224 174.600 0.118 0.000 1.039 26 S CA -0.564 57.701 58.200 0.109 0.000 0.942 26 S CB -0.212 63.023 63.200 0.059 0.000 0.881 26 S HN 0.712 nan 8.310 nan 0.000 0.503 27 W N 3.919 125.216 121.300 -0.005 0.000 2.712 27 W HA 0.214 4.878 4.660 0.006 0.000 0.345 27 W C 0.110 176.599 176.519 -0.049 0.000 1.424 27 W CA 1.282 58.571 57.345 -0.092 0.000 1.375 27 W CB -0.802 28.619 29.460 -0.066 0.000 1.483 27 W HN 0.461 nan 8.180 nan 0.000 0.561 28 H N 1.175 120.309 119.070 0.108 0.000 3.215 28 H HA -0.123 4.431 4.556 -0.002 0.000 0.335 28 H C 1.337 176.691 175.328 0.044 0.000 1.360 28 H CA 0.114 56.209 56.048 0.078 0.000 1.283 28 H CB -1.200 28.645 29.762 0.138 0.000 1.425 28 H HN 0.636 nan 8.280 nan 0.000 0.455 29 G N 0.888 109.723 108.800 0.057 0.000 2.513 29 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.219 29 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.219 29 G C 1.594 176.524 174.900 0.049 0.000 1.160 29 G CA 1.250 46.372 45.100 0.037 0.000 0.767 29 G HN 0.555 nan 8.290 nan 0.000 0.571 30 K N 0.095 120.525 120.400 0.050 0.000 2.032 30 K HA -0.044 4.276 4.320 -0.001 0.000 0.209 30 K C 2.535 179.164 176.600 0.047 0.000 1.048 30 K CA 1.376 57.688 56.287 0.040 0.000 0.927 30 K CB -0.261 32.261 32.500 0.036 0.000 0.712 30 K HN 0.431 nan 8.250 nan 0.000 0.441 31 I N 0.442 121.053 120.570 0.069 0.000 2.353 31 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 31 I C 2.478 178.631 176.117 0.061 0.000 1.119 31 I CA 0.579 61.914 61.300 0.058 0.000 1.417 31 I CB -0.282 37.752 38.000 0.057 0.000 1.078 31 I HN 0.285 nan 8.210 nan 0.000 0.421 32 C N 0.877 120.227 119.300 0.083 0.000 2.429 32 C HA -0.149 4.311 4.460 -0.001 0.000 0.277 32 C C 2.440 177.459 174.990 0.047 0.000 1.262 32 C CA 0.887 59.950 59.018 0.074 0.000 1.733 32 C CB -0.940 26.856 27.740 0.094 0.000 2.010 32 C HN 0.516 nan 8.230 nan 0.000 0.483 33 D N 0.901 121.324 120.400 0.040 0.000 2.144 33 D HA -0.047 4.592 4.640 -0.001 0.000 0.200 33 D C 2.264 178.577 176.300 0.022 0.000 0.978 33 D CA 1.513 55.529 54.000 0.026 0.000 0.833 33 D CB -0.480 40.332 40.800 0.021 0.000 0.961 33 D HN 0.498 nan 8.370 nan 0.000 0.470 34 A N 0.688 123.522 122.820 0.024 0.000 1.898 34 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 34 A C 2.364 179.958 177.584 0.017 0.000 1.181 34 A CA 0.815 52.863 52.037 0.019 0.000 0.620 34 A CB -0.766 18.245 19.000 0.019 0.000 0.819 34 A HN 0.187 nan 8.150 nan 0.000 0.442 35 L N -1.101 120.135 121.223 0.021 0.000 2.046 35 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 35 L C 2.562 179.440 176.870 0.015 0.000 1.077 35 L CA 1.261 56.113 54.840 0.019 0.000 0.747 35 L CB -0.505 41.568 42.059 0.024 0.000 0.896 35 L HN 0.465 nan 8.230 nan 0.000 0.432 36 L N 0.136 121.369 121.223 0.016 0.000 2.093 36 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 36 L C 2.017 178.893 176.870 0.009 0.000 1.085 36 L CA 1.881 56.728 54.840 0.012 0.000 0.755 36 L CB -0.623 41.444 42.059 0.014 0.000 0.904 36 L HN 0.213 nan 8.230 nan 0.000 0.435 37 D N -0.833 119.573 120.400 0.010 0.000 2.104 37 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 37 D C 2.166 178.470 176.300 0.007 0.000 0.994 37 D CA 1.516 55.521 54.000 0.008 0.000 0.830 37 D CB -0.446 40.359 40.800 0.009 0.000 0.959 37 D HN 0.398 nan 8.370 nan 0.000 0.452 38 G N -0.087 108.717 108.800 0.007 0.000 2.422 38 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.218 38 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.218 38 G C 1.694 176.597 174.900 0.005 0.000 1.146 38 G CA 1.152 46.255 45.100 0.006 0.000 0.769 38 G HN 0.440 nan 8.290 nan 0.000 0.547 39 A N 0.943 123.766 122.820 0.004 0.000 1.877 39 A HA 0.006 4.325 4.320 -0.001 0.000 0.216 39 A C 2.439 180.025 177.584 0.002 0.000 1.186 39 A CA 1.567 53.605 52.037 0.002 0.000 0.620 39 A CB -0.396 18.604 19.000 0.000 0.000 0.822 39 A HN 0.336 nan 8.150 nan 0.000 0.443 40 R N -0.367 120.135 120.500 0.003 0.000 2.096 40 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 40 R C 2.188 178.490 176.300 0.004 0.000 1.127 40 R CA 1.589 57.691 56.100 0.004 0.000 0.968 40 R CB -0.244 30.058 30.300 0.004 0.000 0.861 40 R HN 0.500 nan 8.270 nan 0.000 0.440 41 K N 0.101 120.503 120.400 0.004 0.000 2.057 41 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 41 K C 2.046 178.648 176.600 0.004 0.000 1.050 41 K CA 1.023 57.312 56.287 0.004 0.000 0.935 41 K CB 0.012 32.514 32.500 0.004 0.000 0.715 41 K HN -0.028 nan 8.250 nan 0.000 0.439 42 V N 1.366 121.282 119.914 0.003 0.000 2.343 42 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 42 V C 2.310 178.406 176.094 0.004 0.000 1.051 42 V CA 2.055 64.357 62.300 0.003 0.000 1.036 42 V CB -0.623 31.201 31.823 0.003 0.000 0.654 42 V HN 0.361 nan 8.190 nan 0.000 0.451 43 A N 0.092 122.915 122.820 0.004 0.000 1.865 43 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 43 A C 2.428 180.016 177.584 0.007 0.000 1.191 43 A CA 2.304 54.345 52.037 0.006 0.000 0.623 43 A CB -0.912 18.092 19.000 0.007 0.000 0.826 43 A HN 0.585 nan 8.150 nan 0.000 0.444 44 A N -0.685 122.138 122.820 0.006 0.000 1.933 44 A HA 0.135 4.455 4.320 -0.001 0.000 0.218 44 A C 2.367 179.954 177.584 0.004 0.000 1.175 44 A CA 1.861 53.901 52.037 0.006 0.000 0.628 44 A CB -1.297 17.706 19.000 0.005 0.000 0.814 44 A HN 0.782 nan 8.150 nan 0.000 0.444 45 G N -1.398 107.404 108.800 0.004 0.000 2.443 45 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.219 45 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.219 45 G C 1.180 176.081 174.900 0.003 0.000 1.131 45 G CA 1.288 46.389 45.100 0.003 0.000 0.775 45 G HN 0.529 nan 8.290 nan 0.000 0.547 46 C N 0.529 119.831 119.300 0.003 0.000 2.673 46 C HA 0.544 5.003 4.460 -0.001 0.000 0.274 46 C C 1.973 176.964 174.990 0.003 0.000 1.276 46 C CA -0.134 58.886 59.018 0.003 0.000 1.701 46 C CB -0.938 26.804 27.740 0.003 0.000 1.836 46 C HN 0.772 nan 8.230 nan 0.000 0.596 47 G N 0.341 109.143 108.800 0.004 0.000 2.131 47 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.223 47 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.223 47 G C -0.425 174.479 174.900 0.006 0.000 0.990 47 G CA -0.351 44.751 45.100 0.004 0.000 0.671 47 G HN 0.340 nan 8.290 nan 0.000 0.521 48 L N 1.488 122.716 121.223 0.008 0.000 2.356 48 L HA 0.504 4.844 4.340 -0.001 0.000 0.264 48 L C 0.693 177.570 176.870 0.012 0.000 1.029 48 L CA -0.712 54.136 54.840 0.013 0.000 0.897 48 L CB 1.198 43.267 42.059 0.016 0.000 1.256 48 L HN 0.030 nan 8.230 nan 0.000 0.444 49 D N 0.611 121.018 120.400 0.012 0.000 2.234 49 D HA -0.074 4.565 4.640 -0.001 0.000 0.205 49 D C 0.249 176.557 176.300 0.013 0.000 0.962 49 D CA 1.127 55.134 54.000 0.011 0.000 0.855 49 D CB 0.434 41.240 40.800 0.009 0.000 0.951 49 D HN 0.441 nan 8.370 nan 0.000 0.500 50 D N 0.443 120.854 120.400 0.018 0.000 2.502 50 D HA 0.181 4.821 4.640 -0.001 0.000 0.301 50 D C -2.376 173.945 176.300 0.034 0.000 1.202 50 D CA -1.444 52.570 54.000 0.023 0.000 0.878 50 D CB 1.048 41.861 40.800 0.022 0.000 1.062 50 D HN -0.062 nan 8.370 nan 0.000 0.499 51 P HA 0.212 nan 4.420 nan 0.000 0.276 51 P C -0.362 176.956 177.300 0.029 0.000 1.244 51 P CA -0.493 62.629 63.100 0.036 0.000 0.801 51 P CB 1.003 32.711 31.700 0.013 0.000 1.006 52 T N 1.074 115.647 114.554 0.033 0.000 2.751 52 T HA 0.209 4.558 4.350 -0.001 0.000 0.290 52 T C 0.223 174.887 174.700 -0.061 0.000 0.919 52 T CA -0.060 62.042 62.100 0.004 0.000 1.136 52 T CB -0.207 68.676 68.868 0.025 0.000 0.875 52 T HN 0.107 nan 8.240 nan 0.000 0.532 53 V N 5.374 125.274 119.914 -0.024 0.000 2.384 53 V HA 0.435 4.555 4.120 -0.001 0.000 0.287 53 V C 0.001 176.085 176.094 -0.017 0.000 1.020 53 V CA -0.653 61.632 62.300 -0.026 0.000 0.850 53 V CB 1.665 33.482 31.823 -0.010 0.000 0.987 53 V HN 0.640 nan 8.190 nan 0.000 0.436 54 V N 6.033 125.933 119.914 -0.023 0.000 2.604 54 V HA 0.652 4.771 4.120 -0.001 0.000 0.305 54 V C -0.293 175.800 176.094 -0.001 0.000 1.043 54 V CA -0.928 61.366 62.300 -0.010 0.000 0.888 54 V CB 2.298 34.112 31.823 -0.016 0.000 0.995 54 V HN 0.735 nan 8.190 nan 0.000 0.429 55 R N 2.881 123.387 120.500 0.009 0.000 2.460 55 R HA 0.756 5.095 4.340 -0.001 0.000 0.303 55 R C -0.611 175.705 176.300 0.027 0.000 0.968 55 R CA -0.461 55.651 56.100 0.019 0.000 0.889 55 R CB 1.765 32.077 30.300 0.021 0.000 1.123 55 R HN 0.640 nan 8.270 nan 0.000 0.455 56 V N -0.245 119.693 119.914 0.039 0.000 3.113 56 V HA 0.421 4.540 4.120 -0.001 0.000 0.316 56 V C 0.953 177.096 176.094 0.082 0.000 1.125 56 V CA -0.975 61.355 62.300 0.050 0.000 1.026 56 V CB 1.710 33.558 31.823 0.041 0.000 1.080 56 V HN 0.555 nan 8.190 nan 0.000 0.444 57 L N 1.732 123.017 121.223 0.104 0.000 2.034 57 L HA 0.559 4.898 4.340 -0.001 0.000 0.203 57 L C 1.193 178.236 176.870 0.288 0.000 1.074 57 L CA 2.386 57.333 54.840 0.178 0.000 0.748 57 L CB -0.503 41.664 42.059 0.180 0.000 0.905 57 L HN 1.059 nan 8.230 nan 0.000 0.439 58 G N -3.318 105.591 108.800 0.181 0.000 2.685 58 G HA2 0.481 4.440 3.960 -0.001 0.000 0.298 58 G HA3 0.481 4.440 3.960 -0.001 0.000 0.298 58 G C 0.324 175.234 174.900 0.018 0.000 1.277 58 G CA -0.065 45.078 45.100 0.072 0.000 0.986 58 G HN 0.316 nan 8.290 nan 0.000 0.487 59 A N -0.163 122.636 122.820 -0.035 0.000 2.015 59 A HA 0.046 4.365 4.320 -0.001 0.000 0.219 59 A C 2.131 179.686 177.584 -0.049 0.000 1.163 59 A CA 0.962 52.978 52.037 -0.035 0.000 0.646 59 A CB -0.322 18.644 19.000 -0.057 0.000 0.806 59 A HN 0.476 nan 8.150 nan 0.000 0.448 60 I N -0.039 120.493 120.570 -0.064 0.000 2.493 60 I HA -0.156 4.014 4.170 -0.001 0.000 0.254 60 I C 1.778 177.881 176.117 -0.022 0.000 1.160 60 I CA 1.335 62.605 61.300 -0.049 0.000 1.445 60 I CB -1.299 36.673 38.000 -0.048 0.000 1.086 60 I HN 0.313 nan 8.210 nan 0.000 0.433 61 E N 0.524 120.720 120.200 -0.007 0.000 2.435 61 E HA 0.026 4.375 4.350 -0.001 0.000 0.195 61 E C 2.208 178.810 176.600 0.004 0.000 1.029 61 E CA 0.211 56.615 56.400 0.007 0.000 0.865 61 E CB -0.072 29.642 29.700 0.024 0.000 0.833 61 E HN 0.426 nan 8.360 nan 0.000 0.510 62 I N 1.123 121.691 120.570 -0.002 0.000 2.113 62 I HA -0.196 3.973 4.170 -0.001 0.000 0.238 62 I C -0.756 175.356 176.117 -0.008 0.000 1.070 62 I CA 1.146 62.443 61.300 -0.004 0.000 1.332 62 I CB -1.290 36.705 38.000 -0.008 0.000 1.044 62 I HN 0.100 nan 8.210 nan 0.000 0.402 63 P HA -0.170 nan 4.420 nan 0.000 0.216 63 P C 1.979 179.276 177.300 -0.005 0.000 1.153 63 P CA 1.222 64.315 63.100 -0.011 0.000 0.858 63 P CB 0.006 31.697 31.700 -0.014 0.000 0.789 64 V N -0.690 119.222 119.914 -0.002 0.000 2.626 64 V HA -0.146 3.973 4.120 -0.001 0.000 0.252 64 V C 2.097 178.193 176.094 0.005 0.000 1.067 64 V CA 1.590 63.891 62.300 0.002 0.000 1.081 64 V CB -0.665 31.160 31.823 0.003 0.000 0.686 64 V HN -0.089 nan 8.190 nan 0.000 0.468 65 V N 0.104 120.019 119.914 0.003 0.000 2.407 65 V HA -0.056 4.064 4.120 -0.001 0.000 0.245 65 V C 2.729 178.821 176.094 -0.003 0.000 1.041 65 V CA 1.576 63.877 62.300 0.002 0.000 1.040 65 V CB -0.834 30.990 31.823 0.001 0.000 0.671 65 V HN 0.587 nan 8.190 nan 0.000 0.455 66 A N -0.517 122.298 122.820 -0.008 0.000 1.940 66 A HA -0.329 3.990 4.320 -0.001 0.000 0.219 66 A C 2.240 179.824 177.584 0.001 0.000 1.176 66 A CA 2.249 54.279 52.037 -0.012 0.000 0.631 66 A CB -0.544 18.448 19.000 -0.013 0.000 0.814 66 A HN 0.604 nan 8.150 nan 0.000 0.446 67 Q N -0.823 118.981 119.800 0.006 0.000 2.084 67 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 67 Q C 2.032 178.045 176.000 0.023 0.000 0.978 67 Q CA 1.906 57.716 55.803 0.013 0.000 0.844 67 Q CB -0.126 28.617 28.738 0.009 0.000 0.898 67 Q HN 0.657 nan 8.270 nan 0.000 0.426 68 E N 0.438 120.651 120.200 0.023 0.000 2.072 68 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 68 E C 1.909 178.546 176.600 0.061 0.000 0.985 68 E CA 1.170 57.590 56.400 0.034 0.000 0.801 68 E CB -0.306 29.411 29.700 0.028 0.000 0.750 68 E HN 0.453 nan 8.360 nan 0.000 0.452 69 L N -0.111 121.143 121.223 0.052 0.000 2.141 69 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 69 L C 2.398 179.375 176.870 0.178 0.000 1.094 69 L CA 0.975 55.868 54.840 0.088 0.000 0.763 69 L CB -0.482 41.530 42.059 -0.078 0.000 0.908 69 L HN 0.192 nan 8.230 nan 0.000 0.437 70 A N 0.015 122.888 122.820 0.089 0.000 2.121 70 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 70 A C 2.298 179.932 177.584 0.083 0.000 1.154 70 A CA 1.036 53.124 52.037 0.085 0.000 0.679 70 A CB -0.431 18.595 19.000 0.043 0.000 0.795 70 A HN 0.356 nan 8.150 nan 0.000 0.458 71 R N -0.325 120.221 120.500 0.077 0.000 2.189 71 R HA -0.078 4.261 4.340 -0.001 0.000 0.218 71 R C 0.794 177.109 176.300 0.025 0.000 1.074 71 R CA 1.408 57.535 56.100 0.045 0.000 0.991 71 R CB -0.235 30.086 30.300 0.035 0.000 0.883 71 R HN 0.939 nan 8.270 nan 0.000 0.457 72 N N -1.292 117.430 118.700 0.037 0.000 2.307 72 N HA 0.054 4.794 4.740 -0.001 0.000 0.248 72 N C -0.914 174.385 175.510 -0.351 0.000 1.322 72 N CA -0.431 52.549 53.050 -0.116 0.000 0.861 72 N CB 0.493 38.892 38.487 -0.146 0.000 1.303 72 N HN 0.027 nan 8.380 nan 0.000 0.498 73 H N -0.793 118.279 119.070 0.003 0.000 2.851 73 H HA 0.316 4.871 4.556 -0.001 0.000 0.372 73 H C -0.343 174.986 175.328 0.002 0.000 1.158 73 H CA -0.874 55.175 56.048 0.002 0.000 1.159 73 H CB 1.722 31.485 29.762 0.003 0.000 1.757 73 H HN 0.023 nan 8.280 nan 0.000 0.546 74 D N 0.729 121.197 120.400 0.113 0.000 2.317 74 D HA 0.194 4.833 4.640 -0.001 0.000 0.211 74 D C 0.167 176.504 176.300 0.061 0.000 0.966 74 D CA 0.743 54.781 54.000 0.063 0.000 0.876 74 D CB 0.536 41.358 40.800 0.037 0.000 0.927 74 D HN 0.495 nan 8.370 nan 0.000 0.519 75 A N 0.089 122.957 122.820 0.080 0.000 2.547 75 A HA 0.547 4.867 4.320 -0.001 0.000 0.297 75 A C -1.269 176.328 177.584 0.022 0.000 1.056 75 A CA -0.604 51.459 52.037 0.042 0.000 0.688 75 A CB 1.755 20.771 19.000 0.028 0.000 1.282 75 A HN -0.102 nan 8.150 nan 0.000 0.400 76 V N 1.696 121.608 119.914 -0.003 0.000 2.588 76 V HA 0.537 4.656 4.120 -0.001 0.000 0.304 76 V C -0.430 175.646 176.094 -0.029 0.000 1.042 76 V CA -0.666 61.610 62.300 -0.039 0.000 0.877 76 V CB 1.739 33.537 31.823 -0.042 0.000 0.996 76 V HN 0.716 nan 8.190 nan 0.000 0.425 77 V N 3.889 123.780 119.914 -0.037 0.000 2.370 77 V HA 0.685 4.805 4.120 -0.001 0.000 0.279 77 V C 0.539 176.619 176.094 -0.024 0.000 1.029 77 V CA -0.427 61.859 62.300 -0.024 0.000 0.870 77 V CB 1.520 33.331 31.823 -0.019 0.000 0.984 77 V HN 0.999 nan 8.190 nan 0.000 0.451 78 A N 7.157 129.967 122.820 -0.017 0.000 2.260 78 A HA 0.823 5.142 4.320 -0.001 0.000 0.308 78 A C -0.644 176.938 177.584 -0.004 0.000 1.254 78 A CA -0.333 51.696 52.037 -0.012 0.000 0.874 78 A CB 0.224 19.216 19.000 -0.014 0.000 1.153 78 A HN 0.806 nan 8.150 nan 0.000 0.527 79 L N 2.505 123.730 121.223 0.003 0.000 2.365 79 L HA 0.865 5.204 4.340 -0.001 0.000 0.273 79 L C 0.475 177.363 176.870 0.030 0.000 1.000 79 L CA -0.419 54.430 54.840 0.015 0.000 0.819 79 L CB 2.469 44.538 42.059 0.016 0.000 1.284 79 L HN 0.921 nan 8.230 nan 0.000 0.418 80 G N 1.342 110.166 108.800 0.040 0.000 2.451 80 G HA2 0.543 4.503 3.960 -0.001 0.000 0.292 80 G HA3 0.543 4.503 3.960 -0.001 0.000 0.292 80 G C -2.094 172.853 174.900 0.078 0.000 1.427 80 G CA -0.462 44.679 45.100 0.068 0.000 0.792 80 G HN 0.264 nan 8.290 nan 0.000 0.498 81 V N 0.306 120.299 119.914 0.131 0.000 2.488 81 V HA 0.548 4.667 4.120 -0.001 0.000 0.293 81 V C -0.410 175.788 176.094 0.173 0.000 1.027 81 V CA -0.710 61.663 62.300 0.122 0.000 0.862 81 V CB 1.410 33.302 31.823 0.115 0.000 1.008 81 V HN 0.726 nan 8.190 nan 0.000 0.428 82 V N 6.376 126.359 119.914 0.116 0.000 2.334 82 V HA 0.539 4.658 4.120 -0.001 0.000 0.281 82 V C -0.179 176.075 176.094 0.266 0.000 1.016 82 V CA -0.338 62.065 62.300 0.172 0.000 0.832 82 V CB 1.538 33.389 31.823 0.047 0.000 0.999 82 V HN 0.712 nan 8.190 nan 0.000 0.439 83 I N 4.341 125.021 120.570 0.184 0.000 2.377 83 I HA 0.486 4.655 4.170 -0.001 0.000 0.293 83 I C 0.598 176.712 176.117 -0.005 0.000 0.987 83 I CA -0.604 60.709 61.300 0.023 0.000 1.185 83 I CB 1.467 39.386 38.000 -0.135 0.000 1.341 83 I HN 0.542 nan 8.210 nan 0.000 0.455 84 R N 4.003 124.214 120.500 -0.481 0.000 2.522 84 R HA 0.229 4.568 4.340 -0.001 0.000 0.284 84 R C 0.352 176.548 176.300 -0.174 0.000 1.032 84 R CA 0.335 56.064 56.100 -0.619 0.000 1.049 84 R CB 0.548 30.233 30.300 -1.025 0.000 0.956 84 R HN 0.913 nan 8.270 nan 0.000 0.422 85 G N 2.055 110.841 108.800 -0.023 0.000 3.075 85 G HA2 0.022 3.981 3.960 -0.001 0.000 0.156 85 G HA3 0.022 3.981 3.960 -0.001 0.000 0.156 85 G C 0.053 174.965 174.900 0.021 0.000 1.403 85 G CA -0.221 44.903 45.100 0.039 0.000 1.033 85 G HN 0.674 nan 8.290 nan 0.000 0.589 86 Q N -0.623 119.208 119.800 0.052 0.000 2.376 86 Q HA 0.146 4.485 4.340 -0.001 0.000 0.206 86 Q C 1.001 177.034 176.000 0.055 0.000 0.921 86 Q CA 0.746 56.573 55.803 0.041 0.000 0.911 86 Q CB 0.461 29.224 28.738 0.042 0.000 1.032 86 Q HN 0.553 nan 8.270 nan 0.000 0.510 87 T N -2.514 112.094 114.554 0.090 0.000 2.952 87 T HA 0.331 4.681 4.350 -0.001 0.000 0.286 87 T C -2.265 172.529 174.700 0.156 0.000 1.024 87 T CA -2.065 60.105 62.100 0.117 0.000 1.029 87 T CB 1.244 70.189 68.868 0.128 0.000 1.094 87 T HN -0.242 nan 8.240 nan 0.000 0.515 88 P HA 0.032 nan 4.420 nan 0.000 0.239 88 P C 0.951 178.389 177.300 0.230 0.000 1.184 88 P CA 0.521 63.727 63.100 0.176 0.000 0.760 88 P CB -0.273 31.580 31.700 0.255 0.000 0.884 89 H N -0.771 118.417 119.070 0.197 0.000 2.426 89 H HA -0.189 4.368 4.556 0.001 0.000 0.298 89 H C 1.644 177.046 175.328 0.122 0.000 1.107 89 H CA 1.330 57.499 56.048 0.201 0.000 1.298 89 H CB -0.877 28.954 29.762 0.115 0.000 1.377 89 H HN 0.093 nan 8.280 nan 0.000 0.519 90 F N 1.356 121.245 119.950 -0.101 0.000 2.091 90 F HA -0.261 4.272 4.527 0.010 0.000 0.299 90 F C 1.987 177.639 175.800 -0.246 0.000 1.103 90 F CA 2.177 60.068 58.000 -0.182 0.000 1.228 90 F CB -0.384 38.556 39.000 -0.099 0.000 0.984 90 F HN 0.196 nan 8.300 nan 0.000 0.477 91 D N -0.553 119.641 120.400 -0.344 0.000 2.123 91 D HA -0.233 4.407 4.640 -0.001 0.000 0.196 91 D C 2.115 178.058 176.300 -0.595 0.000 0.992 91 D CA 1.930 55.585 54.000 -0.576 0.000 0.833 91 D CB -0.715 39.680 40.800 -0.674 0.000 0.954 91 D HN 0.410 nan 8.370 nan 0.000 0.455 92 Y N 0.554 120.734 120.300 -0.199 0.000 2.395 92 Y HA -0.024 4.514 4.550 -0.019 0.000 0.293 92 Y C 2.506 178.257 175.900 -0.247 0.000 1.123 92 Y CA -0.011 57.986 58.100 -0.172 0.000 1.227 92 Y CB -0.662 37.749 38.460 -0.081 0.000 1.012 92 Y HN -0.183 nan 8.280 nan 0.000 0.552 93 V N -1.385 118.356 119.914 -0.289 0.000 2.307 93 V HA -0.303 3.816 4.120 -0.001 0.000 0.245 93 V C 2.255 178.174 176.094 -0.291 0.000 1.045 93 V CA 1.789 63.890 62.300 -0.331 0.000 1.024 93 V CB -0.851 30.689 31.823 -0.472 0.000 0.651 93 V HN 0.512 nan 8.190 nan 0.000 0.449 94 C N -0.189 118.862 119.300 -0.414 0.000 2.440 94 C HA -0.123 4.337 4.460 -0.001 0.000 0.278 94 C C 2.499 177.346 174.990 -0.237 0.000 1.295 94 C CA 0.576 59.368 59.018 -0.377 0.000 1.738 94 C CB -1.034 26.352 27.740 -0.590 0.000 1.987 94 C HN 0.591 nan 8.230 nan 0.000 0.492 95 D N 1.073 121.349 120.400 -0.207 0.000 2.097 95 D HA -0.085 4.554 4.640 -0.001 0.000 0.195 95 D C 2.330 178.587 176.300 -0.073 0.000 0.989 95 D CA 1.764 55.698 54.000 -0.111 0.000 0.827 95 D CB -0.491 40.279 40.800 -0.050 0.000 0.966 95 D HN 0.476 nan 8.370 nan 0.000 0.456 96 A N 0.560 123.339 122.820 -0.070 0.000 1.902 96 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 96 A C 2.553 180.101 177.584 -0.059 0.000 1.181 96 A CA 1.392 53.398 52.037 -0.052 0.000 0.623 96 A CB -0.740 18.231 19.000 -0.049 0.000 0.818 96 A HN 0.153 nan 8.150 nan 0.000 0.443 97 V N -0.394 119.469 119.914 -0.084 0.000 2.307 97 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 97 V C 2.733 178.791 176.094 -0.061 0.000 1.045 97 V CA 2.464 64.720 62.300 -0.073 0.000 1.024 97 V CB -1.412 30.357 31.823 -0.091 0.000 0.651 97 V HN 0.594 nan 8.190 nan 0.000 0.449 98 T N -0.371 114.140 114.554 -0.072 0.000 2.635 98 T HA -0.307 4.043 4.350 -0.001 0.000 0.267 98 T C 1.965 176.641 174.700 -0.040 0.000 1.040 98 T CA 2.028 64.094 62.100 -0.057 0.000 1.156 98 T CB -0.322 68.506 68.868 -0.067 0.000 0.863 98 T HN 0.535 nan 8.240 nan 0.000 0.430 99 Q N 0.080 119.857 119.800 -0.038 0.000 2.096 99 Q HA -0.059 4.280 4.340 -0.001 0.000 0.204 99 Q C 2.742 178.729 176.000 -0.021 0.000 0.982 99 Q CA 1.467 57.254 55.803 -0.025 0.000 0.850 99 Q CB -0.507 28.218 28.738 -0.021 0.000 0.901 99 Q HN 0.615 nan 8.270 nan 0.000 0.422 100 G N 0.735 109.520 108.800 -0.025 0.000 2.404 100 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.215 100 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.215 100 G C 1.391 176.281 174.900 -0.017 0.000 1.174 100 G CA 0.510 45.598 45.100 -0.020 0.000 0.780 100 G HN 0.165 nan 8.290 nan 0.000 0.537 101 L N 0.469 121.679 121.223 -0.021 0.000 2.093 101 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 101 L C 3.172 180.034 176.870 -0.013 0.000 1.085 101 L CA 1.487 56.317 54.840 -0.017 0.000 0.755 101 L CB -0.862 41.184 42.059 -0.021 0.000 0.904 101 L HN 0.182 nan 8.230 nan 0.000 0.435 102 T N -0.785 113.760 114.554 -0.015 0.000 2.746 102 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 102 T C 2.016 176.711 174.700 -0.008 0.000 1.039 102 T CA 1.256 63.349 62.100 -0.012 0.000 1.142 102 T CB -0.199 68.660 68.868 -0.014 0.000 0.866 102 T HN 0.267 nan 8.240 nan 0.000 0.444 103 R N 0.640 121.135 120.500 -0.008 0.000 2.073 103 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 103 R C 2.379 178.677 176.300 -0.003 0.000 1.134 103 R CA 1.234 57.330 56.100 -0.005 0.000 0.952 103 R CB -0.596 29.700 30.300 -0.006 0.000 0.850 103 R HN 0.224 nan 8.270 nan 0.000 0.433 104 V N 1.341 121.253 119.914 -0.003 0.000 2.332 104 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 104 V C 2.541 178.637 176.094 0.003 0.000 1.055 104 V CA 2.184 64.485 62.300 0.000 0.000 1.038 104 V CB -0.564 31.259 31.823 -0.001 0.000 0.651 104 V HN 0.632 nan 8.190 nan 0.000 0.450 105 S N 0.152 115.852 115.700 0.001 0.000 2.370 105 S HA -0.178 4.292 4.470 -0.001 0.000 0.226 105 S C 1.935 176.538 174.600 0.005 0.000 1.033 105 S CA 1.814 60.016 58.200 0.003 0.000 1.011 105 S CB -0.629 62.572 63.200 0.000 0.000 0.852 105 S HN 0.529 nan 8.310 nan 0.000 0.457 106 L N 0.999 122.224 121.223 0.002 0.000 2.209 106 L HA 0.036 4.375 4.340 -0.001 0.000 0.207 106 L C 2.356 179.229 176.870 0.004 0.000 1.094 106 L CA 1.050 55.892 54.840 0.003 0.000 0.790 106 L CB -0.631 41.428 42.059 0.001 0.000 0.932 106 L HN 0.202 nan 8.230 nan 0.000 0.447 107 D N 0.064 120.467 120.400 0.004 0.000 2.117 107 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 107 D C 2.273 178.577 176.300 0.008 0.000 0.987 107 D CA 1.849 55.852 54.000 0.005 0.000 0.829 107 D CB 0.014 40.817 40.800 0.005 0.000 0.961 107 D HN 0.307 nan 8.370 nan 0.000 0.460 108 S N -1.349 114.357 115.700 0.010 0.000 2.535 108 S HA 0.116 4.586 4.470 -0.001 0.000 0.214 108 S C 0.643 175.252 174.600 0.014 0.000 0.980 108 S CA 0.127 58.335 58.200 0.014 0.000 0.907 108 S CB 0.305 63.516 63.200 0.018 0.000 0.790 108 S HN -0.021 nan 8.310 nan 0.000 0.510 109 S N 0.944 116.651 115.700 0.012 0.000 3.631 109 S HA -0.120 4.349 4.470 -0.001 0.000 0.366 109 S C -0.131 174.479 174.600 0.015 0.000 0.993 109 S CA 0.947 59.154 58.200 0.012 0.000 1.167 109 S CB -2.255 60.952 63.200 0.012 0.000 0.909 109 S HN 0.772 nan 8.310 nan 0.000 0.478 110 T N 2.189 116.753 114.554 0.016 0.000 2.886 110 T HA 0.509 4.858 4.350 -0.001 0.000 0.292 110 T C -2.900 171.809 174.700 0.015 0.000 1.012 110 T CA -1.535 60.578 62.100 0.020 0.000 0.982 110 T CB 1.947 70.832 68.868 0.029 0.000 1.018 110 T HN -0.191 nan 8.240 nan 0.000 0.451 111 P HA 0.198 nan 4.420 nan 0.000 0.266 111 P C -0.726 176.578 177.300 0.006 0.000 1.215 111 P CA -0.290 62.815 63.100 0.009 0.000 0.763 111 P CB 0.130 31.836 31.700 0.010 0.000 0.806 112 I N 2.991 123.562 120.570 0.001 0.000 2.388 112 I HA 0.331 4.501 4.170 -0.001 0.000 0.281 112 I C 0.642 176.755 176.117 -0.007 0.000 1.046 112 I CA -1.351 59.947 61.300 -0.004 0.000 1.187 112 I CB 0.376 38.372 38.000 -0.006 0.000 1.351 112 I HN 0.258 nan 8.210 nan 0.000 0.472 113 A N 5.886 128.702 122.820 -0.007 0.000 2.440 113 A HA 0.198 4.518 4.320 -0.001 0.000 0.251 113 A C 0.526 178.105 177.584 -0.009 0.000 1.089 113 A CA -0.289 51.744 52.037 -0.007 0.000 0.779 113 A CB 0.155 19.151 19.000 -0.005 0.000 1.022 113 A HN 0.722 nan 8.150 nan 0.000 0.492 114 N N 2.535 121.230 118.700 -0.010 0.000 2.558 114 N HA 0.211 4.950 4.740 -0.001 0.000 0.233 114 N C 0.403 175.908 175.510 -0.008 0.000 1.038 114 N CA 0.333 53.376 53.050 -0.012 0.000 0.934 114 N CB 0.912 39.389 38.487 -0.017 0.000 1.175 114 N HN 0.669 nan 8.380 nan 0.000 0.512 115 G N 2.469 111.266 108.800 -0.005 0.000 3.820 115 G HA2 0.183 4.142 3.960 -0.001 0.000 0.293 115 G HA3 0.183 4.142 3.960 -0.001 0.000 0.293 115 G C -0.018 174.885 174.900 0.005 0.000 1.152 115 G CA -0.167 44.934 45.100 0.001 0.000 0.921 115 G HN 0.370 nan 8.290 nan 0.000 0.544 116 V N 2.252 122.165 119.914 -0.001 0.000 2.368 116 V HA 0.256 4.375 4.120 -0.001 0.000 0.266 116 V C 0.481 176.577 176.094 0.004 0.000 1.045 116 V CA -0.593 61.708 62.300 0.001 0.000 0.899 116 V CB 0.998 32.811 31.823 -0.015 0.000 1.006 116 V HN 0.229 nan 8.190 nan 0.000 0.470 117 L N 4.713 125.948 121.223 0.020 0.000 2.410 117 L HA 0.301 4.640 4.340 -0.001 0.000 0.273 117 L C 0.556 177.457 176.870 0.052 0.000 1.152 117 L CA 0.381 55.238 54.840 0.028 0.000 0.855 117 L CB 0.529 42.602 42.059 0.024 0.000 1.129 117 L HN 0.572 nan 8.230 nan 0.000 0.463 118 T N 1.335 115.935 114.554 0.077 0.000 3.150 118 T HA 0.310 4.660 4.350 -0.001 0.000 0.383 118 T C 0.034 174.894 174.700 0.266 0.000 1.313 118 T CA -0.584 61.623 62.100 0.178 0.000 1.235 118 T CB 0.678 69.577 68.868 0.052 0.000 1.088 118 T HN 0.750 nan 8.240 nan 0.000 0.556 119 T N -0.223 114.459 114.554 0.212 0.000 2.932 119 T HA 0.474 4.824 4.350 -0.001 0.000 0.289 119 T C 0.957 175.538 174.700 -0.199 0.000 1.039 119 T CA -0.949 61.163 62.100 0.019 0.000 1.024 119 T CB 1.536 70.390 68.868 -0.023 0.000 1.090 119 T HN 0.051 nan 8.240 nan 0.000 0.496 120 N N 0.859 119.434 118.700 -0.207 0.000 2.250 120 N HA 0.082 4.821 4.740 -0.001 0.000 0.181 120 N C 0.905 176.289 175.510 -0.209 0.000 1.017 120 N CA 1.115 53.991 53.050 -0.290 0.000 0.866 120 N CB -0.062 38.313 38.487 -0.187 0.000 0.985 120 N HN 0.941 nan 8.380 nan 0.000 0.429 121 T N -2.979 111.495 114.554 -0.133 0.000 2.887 121 T HA 0.315 4.664 4.350 -0.001 0.000 0.292 121 T C 0.778 175.429 174.700 -0.082 0.000 1.087 121 T CA -0.804 61.240 62.100 -0.093 0.000 1.009 121 T CB 2.699 71.528 68.868 -0.065 0.000 1.203 121 T HN -0.082 nan 8.240 nan 0.000 0.518 122 E N 0.055 120.217 120.200 -0.064 0.000 2.106 122 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 122 E C 1.593 178.166 176.600 -0.045 0.000 0.984 122 E CA 0.986 57.348 56.400 -0.064 0.000 0.806 122 E CB 0.067 29.750 29.700 -0.030 0.000 0.750 122 E HN 0.657 nan 8.360 nan 0.000 0.458 123 E N 0.642 120.823 120.200 -0.033 0.000 2.085 123 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 123 E C 2.114 178.700 176.600 -0.025 0.000 0.994 123 E CA 1.160 57.546 56.400 -0.023 0.000 0.801 123 E CB -0.253 29.434 29.700 -0.021 0.000 0.743 123 E HN 0.470 nan 8.360 nan 0.000 0.453 124 Q N 0.115 119.896 119.800 -0.032 0.000 2.124 124 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 124 Q C 2.161 178.147 176.000 -0.024 0.000 0.977 124 Q CA 1.310 57.097 55.803 -0.027 0.000 0.850 124 Q CB -0.125 28.593 28.738 -0.033 0.000 0.901 124 Q HN 0.244 nan 8.270 nan 0.000 0.429 125 A N 0.655 123.454 122.820 -0.035 0.000 1.897 125 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 125 A C 2.035 179.608 177.584 -0.019 0.000 1.181 125 A CA 0.833 52.850 52.037 -0.032 0.000 0.620 125 A CB -0.517 18.442 19.000 -0.069 0.000 0.821 125 A HN 0.260 nan 8.150 nan 0.000 0.443 126 L N -0.528 120.684 121.223 -0.018 0.000 2.083 126 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 126 L C 2.114 178.981 176.870 -0.004 0.000 1.083 126 L CA 1.553 56.389 54.840 -0.007 0.000 0.752 126 L CB -0.463 41.593 42.059 -0.005 0.000 0.899 126 L HN 0.295 nan 8.230 nan 0.000 0.433 127 D N 0.012 120.408 120.400 -0.007 0.000 2.348 127 D HA -0.098 4.541 4.640 -0.001 0.000 0.216 127 D C 1.712 178.011 176.300 -0.002 0.000 0.970 127 D CA 0.804 54.801 54.000 -0.005 0.000 0.889 127 D CB 0.238 41.033 40.800 -0.007 0.000 0.912 127 D HN 0.162 nan 8.370 nan 0.000 0.524 128 R N -1.111 119.388 120.500 -0.002 0.000 2.543 128 R HA 0.410 4.749 4.340 -0.001 0.000 0.323 128 R C 1.102 177.405 176.300 0.004 0.000 1.002 128 R CA 0.227 56.328 56.100 0.001 0.000 1.106 128 R CB 1.010 31.311 30.300 0.001 0.000 1.280 128 R HN -0.030 nan 8.270 nan 0.000 0.549 129 A N 0.177 123.000 122.820 0.005 0.000 2.169 129 A HA 0.327 4.646 4.320 -0.001 0.000 0.210 129 A C 1.303 178.892 177.584 0.009 0.000 1.168 129 A CA 0.683 52.726 52.037 0.010 0.000 0.813 129 A CB 0.275 19.283 19.000 0.013 0.000 0.861 129 A HN 0.313 nan 8.150 nan 0.000 0.481 130 G N -0.561 108.243 108.800 0.006 0.000 2.165 130 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.226 130 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.226 130 G C -0.038 174.865 174.900 0.006 0.000 1.035 130 G CA 0.164 45.267 45.100 0.006 0.000 0.744 130 G HN 0.393 nan 8.290 nan 0.000 0.501 131 L N -0.387 120.839 121.223 0.006 0.000 2.466 131 L HA 0.350 4.689 4.340 -0.001 0.000 0.257 131 L C 0.086 176.958 176.870 0.004 0.000 1.189 131 L CA -1.686 53.157 54.840 0.006 0.000 0.813 131 L CB 0.236 42.299 42.059 0.006 0.000 1.118 131 L HN -0.066 nan 8.230 nan 0.000 0.471 132 P HA -0.258 nan 4.420 nan 0.000 0.225 132 P C 1.040 178.342 177.300 0.002 0.000 1.154 132 P CA 2.174 65.276 63.100 0.003 0.000 0.933 132 P CB -0.254 31.448 31.700 0.002 0.000 0.790 133 T N -5.655 108.900 114.554 0.002 0.000 3.105 133 T HA 0.232 4.582 4.350 -0.001 0.000 0.253 133 T C 0.671 175.371 174.700 0.000 0.000 1.047 133 T CA -0.343 61.758 62.100 0.001 0.000 0.944 133 T CB -0.482 68.386 68.868 0.000 0.000 1.016 133 T HN -0.099 nan 8.240 nan 0.000 0.544 134 S N 1.133 116.833 115.700 0.001 0.000 2.576 134 S HA 0.590 5.060 4.470 -0.001 0.000 0.276 134 S C 1.626 176.226 174.600 -0.000 0.000 1.339 134 S CA -0.230 57.970 58.200 0.000 0.000 1.039 134 S CB 1.092 64.293 63.200 0.001 0.000 0.902 134 S HN 0.552 nan 8.310 nan 0.000 0.516 135 A N 1.930 124.750 122.820 -0.001 0.000 1.929 135 A HA 0.045 4.365 4.320 -0.001 0.000 0.216 135 A C 0.811 178.395 177.584 -0.000 0.000 1.176 135 A CA 0.816 52.852 52.037 -0.001 0.000 0.628 135 A CB -0.228 18.771 19.000 -0.002 0.000 0.816 135 A HN 0.886 nan 8.150 nan 0.000 0.444 136 E N -1.791 118.409 120.200 0.000 0.000 2.446 136 E HA 0.496 4.845 4.350 -0.001 0.000 0.276 136 E C -2.037 174.564 176.600 0.002 0.000 0.969 136 E CA -0.917 55.484 56.400 0.001 0.000 0.800 136 E CB 1.073 30.773 29.700 0.001 0.000 1.341 136 E HN -0.067 nan 8.360 nan 0.000 0.460 137 D N 0.524 120.926 120.400 0.003 0.000 2.440 137 D HA 0.170 4.810 4.640 -0.001 0.000 0.252 137 D C 0.056 176.358 176.300 0.004 0.000 1.180 137 D CA -0.501 53.501 54.000 0.004 0.000 0.894 137 D CB 1.205 42.008 40.800 0.004 0.000 1.111 137 D HN 0.314 nan 8.370 nan 0.000 0.544 138 K N 1.640 122.043 120.400 0.005 0.000 2.288 138 K HA 0.028 4.347 4.320 -0.001 0.000 0.201 138 K C 1.706 178.309 176.600 0.005 0.000 1.048 138 K CA 0.540 56.830 56.287 0.004 0.000 0.956 138 K CB 0.103 32.607 32.500 0.005 0.000 0.746 138 K HN 0.494 nan 8.250 nan 0.000 0.461 139 G N 1.352 110.155 108.800 0.006 0.000 2.402 139 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 139 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 139 G C 1.692 176.595 174.900 0.004 0.000 1.162 139 G CA 0.969 46.073 45.100 0.006 0.000 0.777 139 G HN 0.344 nan 8.290 nan 0.000 0.539 140 A N 0.477 123.299 122.820 0.004 0.000 1.873 140 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 140 A C 2.326 179.911 177.584 0.002 0.000 1.186 140 A CA 1.870 53.909 52.037 0.003 0.000 0.616 140 A CB -0.461 18.541 19.000 0.003 0.000 0.823 140 A HN 0.425 nan 8.150 nan 0.000 0.442 141 Q N -0.594 119.207 119.800 0.002 0.000 2.096 141 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 141 Q C 2.395 178.395 176.000 0.001 0.000 0.982 141 Q CA 1.526 57.330 55.803 0.001 0.000 0.850 141 Q CB -0.402 28.337 28.738 0.001 0.000 0.901 141 Q HN 0.684 nan 8.270 nan 0.000 0.422 142 A N 0.289 123.109 122.820 0.000 0.000 1.930 142 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 142 A C 2.184 179.767 177.584 -0.001 0.000 1.175 142 A CA 1.748 53.784 52.037 -0.001 0.000 0.627 142 A CB -0.652 18.347 19.000 -0.002 0.000 0.815 142 A HN 0.314 nan 8.150 nan 0.000 0.443 143 T N -0.441 114.113 114.554 -0.001 0.000 2.857 143 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 143 T C 1.883 176.584 174.700 0.001 0.000 1.048 143 T CA 1.339 63.439 62.100 -0.000 0.000 1.139 143 T CB -0.351 68.516 68.868 -0.000 0.000 0.874 143 T HN 0.155 nan 8.240 nan 0.000 0.455 144 V N 2.010 121.925 119.914 0.001 0.000 2.287 144 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 144 V C 2.940 179.035 176.094 0.002 0.000 1.053 144 V CA 1.833 64.134 62.300 0.002 0.000 1.027 144 V CB -1.298 30.526 31.823 0.001 0.000 0.646 144 V HN 0.533 nan 8.190 nan 0.000 0.447 145 A N -0.019 122.802 122.820 0.001 0.000 1.883 145 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 145 A C 2.429 180.014 177.584 0.002 0.000 1.186 145 A CA 2.420 54.457 52.037 0.001 0.000 0.624 145 A CB -0.879 18.120 19.000 -0.000 0.000 0.822 145 A HN 0.600 nan 8.150 nan 0.000 0.444 146 A N -0.460 122.361 122.820 0.002 0.000 1.873 146 A HA -0.001 4.318 4.320 -0.001 0.000 0.215 146 A C 2.202 179.790 177.584 0.007 0.000 1.186 146 A CA 1.486 53.525 52.037 0.004 0.000 0.616 146 A CB -0.588 18.413 19.000 0.001 0.000 0.823 146 A HN 0.469 nan 8.150 nan 0.000 0.442 147 L N -0.858 120.369 121.223 0.006 0.000 2.056 147 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 147 L C 3.107 179.979 176.870 0.005 0.000 1.078 147 L CA 1.020 55.864 54.840 0.007 0.000 0.749 147 L CB -0.573 41.489 42.059 0.006 0.000 0.901 147 L HN 0.432 nan 8.230 nan 0.000 0.433 148 A N -0.209 122.613 122.820 0.003 0.000 1.933 148 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 148 A C 2.347 179.933 177.584 0.004 0.000 1.175 148 A CA 2.312 54.350 52.037 0.003 0.000 0.628 148 A CB -0.870 18.131 19.000 0.002 0.000 0.814 148 A HN 0.419 nan 8.150 nan 0.000 0.444 149 T N 0.213 114.770 114.554 0.005 0.000 2.857 149 T HA 0.082 4.431 4.350 -0.001 0.000 0.266 149 T C 2.196 176.901 174.700 0.009 0.000 1.048 149 T CA 1.278 63.382 62.100 0.007 0.000 1.139 149 T CB -0.392 68.480 68.868 0.007 0.000 0.874 149 T HN 0.571 nan 8.240 nan 0.000 0.455 150 A N 1.323 124.148 122.820 0.009 0.000 1.902 150 A HA 0.056 4.376 4.320 -0.001 0.000 0.217 150 A C 2.281 179.868 177.584 0.005 0.000 1.181 150 A CA 1.109 53.152 52.037 0.011 0.000 0.623 150 A CB -0.818 18.191 19.000 0.015 0.000 0.818 150 A HN 0.458 nan 8.150 nan 0.000 0.443 151 L N -1.062 120.162 121.223 0.001 0.000 2.093 151 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 151 L C 2.778 179.645 176.870 -0.005 0.000 1.085 151 L CA 1.597 56.432 54.840 -0.008 0.000 0.755 151 L CB -0.690 41.363 42.059 -0.010 0.000 0.904 151 L HN 0.318 nan 8.230 nan 0.000 0.435 152 T N 0.190 114.746 114.554 0.004 0.000 2.708 152 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 152 T C 1.930 176.642 174.700 0.021 0.000 1.037 152 T CA 1.294 63.401 62.100 0.012 0.000 1.146 152 T CB -0.206 68.668 68.868 0.011 0.000 0.865 152 T HN 0.179 nan 8.240 nan 0.000 0.435 153 L N 0.326 121.561 121.223 0.019 0.000 2.141 153 L HA -0.014 4.325 4.340 -0.001 0.000 0.209 153 L C 2.777 179.669 176.870 0.036 0.000 1.094 153 L CA 1.096 55.952 54.840 0.026 0.000 0.763 153 L CB -0.401 41.671 42.059 0.021 0.000 0.908 153 L HN 0.142 nan 8.230 nan 0.000 0.437 154 R N -0.003 120.508 120.500 0.020 0.000 2.096 154 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 154 R C 2.162 178.473 176.300 0.020 0.000 1.127 154 R CA 1.196 57.300 56.100 0.007 0.000 0.968 154 R CB 0.082 30.360 30.300 -0.037 0.000 0.861 154 R HN 0.238 nan 8.270 nan 0.000 0.440 155 E N 0.413 120.629 120.200 0.026 0.000 2.152 155 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 155 E C 1.953 178.695 176.600 0.236 0.000 0.983 155 E CA 0.803 57.270 56.400 0.111 0.000 0.818 155 E CB 0.020 29.752 29.700 0.054 0.000 0.758 155 E HN 0.423 nan 8.360 nan 0.000 0.467 156 L N 0.052 121.349 121.223 0.123 0.000 2.240 156 L HA -0.007 4.332 4.340 -0.001 0.000 0.211 156 L C 1.487 178.403 176.870 0.077 0.000 1.106 156 L CA 0.472 55.362 54.840 0.084 0.000 0.793 156 L CB 0.036 42.123 42.059 0.047 0.000 0.927 156 L HN -0.088 nan 8.230 nan 0.000 0.446 157 R N -0.291 120.278 120.500 0.115 0.000 2.541 157 R HA 0.497 4.836 4.340 -0.001 0.000 0.254 157 R C 0.200 176.568 176.300 0.114 0.000 1.130 157 R CA -0.416 55.738 56.100 0.090 0.000 1.152 157 R CB 0.456 30.802 30.300 0.076 0.000 1.222 157 R HN 0.007 nan 8.270 nan 0.000 0.579 158 A N 2.286 125.140 122.820 0.057 0.000 2.537 158 A HA 0.058 4.377 4.320 -0.001 0.000 0.260 158 A C -0.538 177.102 177.584 0.094 0.000 1.082 158 A CA 0.452 52.496 52.037 0.012 0.000 0.765 158 A CB -0.421 18.585 19.000 0.010 0.000 1.019 158 A HN 0.829 nan 8.150 nan 0.000 0.507 159 H N 1.472 120.542 119.070 -0.000 0.000 3.287 159 H HA 0.413 4.968 4.556 -0.002 0.000 0.329 159 H C -0.617 174.710 175.328 -0.000 0.000 1.130 159 H CA 0.014 56.062 56.048 -0.000 0.000 1.593 159 H CB -0.157 29.605 29.762 -0.000 0.000 1.916 159 H HN 0.501 nan 8.280 nan 0.000 0.503 160 S N 0.000 115.718 115.700 0.030 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 160 S CB 0.000 63.202 63.200 0.003 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517