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_H DATA FIRST_RESID 13 DATA SEQUENCE LDASGVRLAI VASSWHGKIC DALLDGARKV AAGCGLDDPT VVRVLGAIEI DATA SEQUENCE PVVAQELARN HDAVVALGVV IRGQTPHFDY VCDAVTQGLT RVSLDSSTPI DATA SEQUENCE ANGVLTTNTE EQALDRAGLP TSAEDKGAQA TVAALATALT LRELRAHS 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.866 176.870 -0.007 0.000 1.165 13 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 13 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 14 D N 1.388 121.782 120.400 -0.010 0.000 2.313 14 D HA 0.470 5.110 4.640 -0.000 0.000 0.239 14 D C 0.798 177.093 176.300 -0.009 0.000 1.142 14 D CA 0.365 54.359 54.000 -0.009 0.000 0.847 14 D CB 1.722 42.516 40.800 -0.010 0.000 1.082 14 D HN 0.201 nan 8.370 nan 0.000 0.480 15 A N 3.089 125.906 122.820 -0.005 0.000 2.507 15 A HA 0.157 4.477 4.320 -0.000 0.000 0.270 15 A C 1.707 179.291 177.584 0.000 0.000 1.318 15 A CA 0.220 52.255 52.037 -0.003 0.000 0.924 15 A CB -0.475 18.526 19.000 0.001 0.000 1.061 15 A HN 0.549 nan 8.150 nan 0.000 0.516 16 S N -1.077 114.622 115.700 -0.002 0.000 2.402 16 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 16 S C 1.771 176.370 174.600 -0.000 0.000 1.021 16 S CA 1.328 59.527 58.200 -0.000 0.000 0.974 16 S CB -0.494 62.705 63.200 -0.002 0.000 0.800 16 S HN 0.598 nan 8.310 nan 0.000 0.484 17 G N 0.845 109.642 108.800 -0.005 0.000 2.623 17 G HA2 0.195 4.155 3.960 -0.000 0.000 0.214 17 G HA3 0.195 4.155 3.960 -0.000 0.000 0.214 17 G C 0.439 175.338 174.900 -0.002 0.000 1.138 17 G CA 0.373 45.469 45.100 -0.007 0.000 0.794 17 G HN 0.533 nan 8.290 nan 0.000 0.535 18 V N 1.134 121.051 119.914 0.004 0.000 2.637 18 V HA 0.403 4.523 4.120 -0.000 0.000 0.296 18 V C -0.132 175.982 176.094 0.033 0.000 1.046 18 V CA -0.859 61.450 62.300 0.015 0.000 1.066 18 V CB 0.570 32.403 31.823 0.016 0.000 0.968 18 V HN 0.321 nan 8.190 nan 0.000 0.483 19 R N 5.894 126.422 120.500 0.047 0.000 2.196 19 R HA 0.506 4.846 4.340 -0.000 0.000 0.340 19 R C -0.888 175.534 176.300 0.203 0.000 1.043 19 R CA -0.565 55.593 56.100 0.096 0.000 0.883 19 R CB 1.156 31.458 30.300 0.004 0.000 1.078 19 R HN 0.649 nan 8.270 nan 0.000 0.462 20 L N 2.436 123.780 121.223 0.200 0.000 2.322 20 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 20 L C -0.857 175.999 176.870 -0.024 0.000 1.014 20 L CA -0.324 54.574 54.840 0.097 0.000 0.815 20 L CB 1.741 43.823 42.059 0.038 0.000 1.247 20 L HN 0.723 nan 8.230 nan 0.000 0.421 21 A N 5.960 128.625 122.820 -0.258 0.000 2.350 21 A HA 0.844 5.164 4.320 -0.000 0.000 0.324 21 A C -0.956 176.508 177.584 -0.200 0.000 1.118 21 A CA -0.498 51.264 52.037 -0.460 0.000 0.783 21 A CB 0.818 19.296 19.000 -0.871 0.000 1.236 21 A HN 0.671 nan 8.150 nan 0.000 0.457 22 I N 2.103 122.586 120.570 -0.146 0.000 2.439 22 I HA 0.388 4.558 4.170 -0.000 0.000 0.285 22 I C -0.635 175.444 176.117 -0.063 0.000 1.021 22 I CA -0.821 60.432 61.300 -0.078 0.000 1.091 22 I CB 1.926 39.900 38.000 -0.044 0.000 1.242 22 I HN 0.382 nan 8.210 nan 0.000 0.439 23 V N 6.557 126.442 119.914 -0.048 0.000 2.370 23 V HA 0.861 4.981 4.120 -0.000 0.000 0.283 23 V C -0.267 175.823 176.094 -0.007 0.000 1.023 23 V CA -0.070 62.214 62.300 -0.027 0.000 0.857 23 V CB 1.333 33.140 31.823 -0.027 0.000 0.985 23 V HN 0.802 nan 8.190 nan 0.000 0.443 24 A N 5.328 128.151 122.820 0.005 0.000 2.343 24 A HA 0.810 5.130 4.320 -0.000 0.000 0.308 24 A C 0.136 177.743 177.584 0.039 0.000 1.092 24 A CA -0.093 51.958 52.037 0.022 0.000 0.751 24 A CB 1.497 20.511 19.000 0.022 0.000 1.203 24 A HN 1.381 nan 8.150 nan 0.000 0.452 25 S N 1.608 117.342 115.700 0.056 0.000 2.617 25 S HA 0.413 4.883 4.470 -0.000 0.000 0.259 25 S C 0.684 175.348 174.600 0.106 0.000 1.301 25 S CA 0.329 58.582 58.200 0.088 0.000 0.984 25 S CB 1.107 64.369 63.200 0.103 0.000 0.954 25 S HN 0.679 nan 8.310 nan 0.000 0.572 26 S N -1.523 114.258 115.700 0.135 0.000 2.549 26 S HA 0.181 4.651 4.470 -0.000 0.000 0.225 26 S C -0.430 174.220 174.600 0.084 0.000 1.039 26 S CA -0.575 57.678 58.200 0.088 0.000 0.942 26 S CB -0.212 63.010 63.200 0.037 0.000 0.881 26 S HN 0.717 nan 8.310 nan 0.000 0.503 27 W N 5.225 126.496 121.300 -0.048 0.000 2.712 27 W HA 0.138 4.798 4.660 -0.000 0.000 0.345 27 W C 0.188 176.603 176.519 -0.173 0.000 1.424 27 W CA 1.149 58.388 57.345 -0.176 0.000 1.375 27 W CB -0.507 28.859 29.460 -0.156 0.000 1.483 27 W HN 0.398 nan 8.180 nan 0.000 0.561 28 H N 1.877 121.025 119.070 0.130 0.000 3.264 28 H HA -0.130 4.426 4.556 -0.000 0.000 0.351 28 H C 1.337 176.698 175.328 0.055 0.000 1.363 28 H CA 0.389 56.495 56.048 0.096 0.000 1.313 28 H CB -1.495 28.359 29.762 0.154 0.000 1.457 28 H HN 0.726 nan 8.280 nan 0.000 0.462 29 G N 1.027 109.867 108.800 0.066 0.000 2.513 29 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.219 29 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.219 29 G C 1.630 176.562 174.900 0.053 0.000 1.160 29 G CA 1.296 46.420 45.100 0.040 0.000 0.767 29 G HN 0.507 nan 8.290 nan 0.000 0.571 30 K N -0.091 120.342 120.400 0.055 0.000 2.032 30 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 30 K C 2.507 179.138 176.600 0.050 0.000 1.048 30 K CA 1.392 57.706 56.287 0.044 0.000 0.927 30 K CB -0.236 32.287 32.500 0.038 0.000 0.712 30 K HN 0.366 nan 8.250 nan 0.000 0.441 31 I N 0.586 121.200 120.570 0.073 0.000 2.353 31 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 31 I C 2.425 178.582 176.117 0.067 0.000 1.119 31 I CA 0.729 62.067 61.300 0.064 0.000 1.417 31 I CB -0.302 37.739 38.000 0.067 0.000 1.078 31 I HN 0.246 nan 8.210 nan 0.000 0.421 32 C N 0.610 119.963 119.300 0.088 0.000 2.440 32 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 32 C C 2.417 177.436 174.990 0.049 0.000 1.295 32 C CA 0.870 59.934 59.018 0.076 0.000 1.738 32 C CB -0.985 26.811 27.740 0.094 0.000 1.987 32 C HN 0.501 nan 8.230 nan 0.000 0.492 33 D N 0.903 121.328 120.400 0.041 0.000 2.144 33 D HA -0.024 4.615 4.640 -0.000 0.000 0.200 33 D C 2.255 178.569 176.300 0.023 0.000 0.978 33 D CA 1.431 55.447 54.000 0.027 0.000 0.833 33 D CB -0.434 40.379 40.800 0.022 0.000 0.961 33 D HN 0.477 nan 8.370 nan 0.000 0.470 34 A N 0.437 123.273 122.820 0.026 0.000 1.898 34 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 34 A C 2.275 179.871 177.584 0.019 0.000 1.181 34 A CA 0.862 52.912 52.037 0.021 0.000 0.620 34 A CB -0.751 18.262 19.000 0.021 0.000 0.819 34 A HN 0.202 nan 8.150 nan 0.000 0.442 35 L N -1.093 120.145 121.223 0.024 0.000 2.046 35 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 35 L C 2.541 179.421 176.870 0.016 0.000 1.077 35 L CA 1.172 56.025 54.840 0.021 0.000 0.747 35 L CB -0.492 41.584 42.059 0.028 0.000 0.896 35 L HN 0.469 nan 8.230 nan 0.000 0.432 36 L N 0.075 121.309 121.223 0.018 0.000 2.093 36 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 36 L C 2.030 178.905 176.870 0.009 0.000 1.085 36 L CA 1.853 56.700 54.840 0.012 0.000 0.755 36 L CB -0.605 41.462 42.059 0.013 0.000 0.904 36 L HN 0.206 nan 8.230 nan 0.000 0.435 37 D N -0.742 119.664 120.400 0.011 0.000 2.104 37 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 37 D C 2.163 178.468 176.300 0.007 0.000 0.994 37 D CA 1.495 55.500 54.000 0.009 0.000 0.830 37 D CB -0.447 40.358 40.800 0.010 0.000 0.959 37 D HN 0.402 nan 8.370 nan 0.000 0.452 38 G N 0.003 108.807 108.800 0.008 0.000 2.422 38 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 38 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 38 G C 1.710 176.613 174.900 0.005 0.000 1.146 38 G CA 1.220 46.324 45.100 0.007 0.000 0.769 38 G HN 0.443 nan 8.290 nan 0.000 0.547 39 A N 0.887 123.710 122.820 0.005 0.000 1.858 39 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 39 A C 2.433 180.018 177.584 0.002 0.000 1.190 39 A CA 1.616 53.655 52.037 0.002 0.000 0.617 39 A CB -0.427 18.573 19.000 0.000 0.000 0.827 39 A HN 0.330 nan 8.150 nan 0.000 0.443 40 R N -0.381 120.120 120.500 0.003 0.000 2.096 40 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 40 R C 2.235 178.537 176.300 0.004 0.000 1.127 40 R CA 1.671 57.773 56.100 0.003 0.000 0.968 40 R CB -0.259 30.043 30.300 0.004 0.000 0.861 40 R HN 0.515 nan 8.270 nan 0.000 0.440 41 K N 0.043 120.446 120.400 0.004 0.000 2.057 41 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 41 K C 2.070 178.673 176.600 0.004 0.000 1.050 41 K CA 1.135 57.424 56.287 0.004 0.000 0.935 41 K CB -0.043 32.460 32.500 0.004 0.000 0.715 41 K HN -0.020 nan 8.250 nan 0.000 0.439 42 V N 1.408 121.324 119.914 0.004 0.000 2.343 42 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 42 V C 2.328 178.424 176.094 0.004 0.000 1.051 42 V CA 2.056 64.358 62.300 0.003 0.000 1.036 42 V CB -0.641 31.183 31.823 0.003 0.000 0.654 42 V HN 0.367 nan 8.190 nan 0.000 0.451 43 A N 0.063 122.886 122.820 0.004 0.000 1.883 43 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 43 A C 2.423 180.011 177.584 0.007 0.000 1.186 43 A CA 2.330 54.370 52.037 0.006 0.000 0.624 43 A CB -0.901 18.103 19.000 0.006 0.000 0.822 43 A HN 0.590 nan 8.150 nan 0.000 0.444 44 A N -0.708 122.116 122.820 0.006 0.000 1.933 44 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 44 A C 2.365 179.951 177.584 0.005 0.000 1.175 44 A CA 1.834 53.874 52.037 0.006 0.000 0.628 44 A CB -1.280 17.723 19.000 0.005 0.000 0.814 44 A HN 0.776 nan 8.150 nan 0.000 0.444 45 G N -1.347 107.455 108.800 0.004 0.000 2.443 45 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 45 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 45 G C 1.178 176.080 174.900 0.003 0.000 1.131 45 G CA 1.295 46.397 45.100 0.003 0.000 0.775 45 G HN 0.531 nan 8.290 nan 0.000 0.547 46 C N 0.532 119.834 119.300 0.003 0.000 2.673 46 C HA 0.547 5.007 4.460 -0.000 0.000 0.274 46 C C 1.977 176.969 174.990 0.003 0.000 1.276 46 C CA -0.158 58.862 59.018 0.003 0.000 1.701 46 C CB -0.936 26.806 27.740 0.003 0.000 1.836 46 C HN 0.771 nan 8.230 nan 0.000 0.596 47 G N 0.750 109.553 108.800 0.004 0.000 2.131 47 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.223 47 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.223 47 G C -0.177 174.727 174.900 0.007 0.000 0.990 47 G CA -0.340 44.763 45.100 0.004 0.000 0.671 47 G HN 0.518 nan 8.290 nan 0.000 0.521 48 L N 1.048 122.276 121.223 0.009 0.000 2.356 48 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 48 L C 0.473 177.351 176.870 0.013 0.000 1.029 48 L CA -0.939 53.909 54.840 0.013 0.000 0.897 48 L CB 1.095 43.164 42.059 0.017 0.000 1.256 48 L HN -0.048 nan 8.230 nan 0.000 0.444 49 D N 0.365 120.772 120.400 0.012 0.000 2.194 49 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 49 D C 0.301 176.609 176.300 0.013 0.000 0.964 49 D CA 1.322 55.328 54.000 0.011 0.000 0.846 49 D CB 0.586 41.392 40.800 0.009 0.000 0.962 49 D HN 0.397 nan 8.370 nan 0.000 0.490 50 D N 1.015 121.425 120.400 0.018 0.000 2.400 50 D HA 0.195 4.835 4.640 -0.000 0.000 0.272 50 D C -2.369 173.952 176.300 0.034 0.000 1.220 50 D CA -1.243 52.771 54.000 0.022 0.000 0.897 50 D CB 1.913 42.725 40.800 0.021 0.000 1.134 50 D HN -0.001 nan 8.370 nan 0.000 0.507 51 P HA 0.209 nan 4.420 nan 0.000 0.276 51 P C -0.234 177.082 177.300 0.027 0.000 1.244 51 P CA -0.361 62.760 63.100 0.034 0.000 0.801 51 P CB 0.744 32.449 31.700 0.009 0.000 1.006 52 T N 1.056 115.627 114.554 0.029 0.000 2.751 52 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 52 T C 0.173 174.835 174.700 -0.063 0.000 0.919 52 T CA -0.058 62.044 62.100 0.003 0.000 1.136 52 T CB -0.273 68.608 68.868 0.022 0.000 0.875 52 T HN 0.092 nan 8.240 nan 0.000 0.532 53 V N 5.383 125.282 119.914 -0.025 0.000 2.384 53 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 53 V C 0.019 176.103 176.094 -0.017 0.000 1.020 53 V CA -0.678 61.607 62.300 -0.026 0.000 0.850 53 V CB 1.628 33.444 31.823 -0.011 0.000 0.987 53 V HN 0.637 nan 8.190 nan 0.000 0.436 54 V N 5.785 125.686 119.914 -0.023 0.000 2.604 54 V HA 0.646 4.766 4.120 -0.000 0.000 0.305 54 V C -0.263 175.830 176.094 -0.001 0.000 1.043 54 V CA -0.939 61.355 62.300 -0.010 0.000 0.888 54 V CB 2.279 34.094 31.823 -0.013 0.000 0.995 54 V HN 0.733 nan 8.190 nan 0.000 0.429 55 R N 2.698 123.202 120.500 0.008 0.000 2.460 55 R HA 0.759 5.099 4.340 -0.000 0.000 0.303 55 R C -0.564 175.750 176.300 0.023 0.000 0.968 55 R CA -0.426 55.684 56.100 0.017 0.000 0.889 55 R CB 1.893 32.203 30.300 0.017 0.000 1.123 55 R HN 0.683 nan 8.270 nan 0.000 0.455 56 V N -0.127 119.808 119.914 0.035 0.000 3.113 56 V HA 0.407 4.527 4.120 -0.000 0.000 0.316 56 V C 0.848 176.987 176.094 0.075 0.000 1.125 56 V CA -0.932 61.395 62.300 0.046 0.000 1.026 56 V CB 1.753 33.599 31.823 0.039 0.000 1.080 56 V HN 0.584 nan 8.190 nan 0.000 0.444 57 L N 1.971 123.253 121.223 0.098 0.000 2.034 57 L HA 0.582 4.922 4.340 -0.000 0.000 0.203 57 L C 1.154 178.201 176.870 0.294 0.000 1.074 57 L CA 2.370 57.308 54.840 0.164 0.000 0.748 57 L CB -0.585 41.570 42.059 0.160 0.000 0.905 57 L HN 1.072 nan 8.230 nan 0.000 0.439 58 G N -3.244 105.681 108.800 0.209 0.000 2.685 58 G HA2 0.484 4.444 3.960 -0.000 0.000 0.298 58 G HA3 0.484 4.444 3.960 -0.000 0.000 0.298 58 G C 0.339 175.254 174.900 0.023 0.000 1.277 58 G CA -0.085 45.079 45.100 0.108 0.000 0.986 58 G HN 0.339 nan 8.290 nan 0.000 0.487 59 A N -0.192 122.602 122.820 -0.042 0.000 2.015 59 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 59 A C 2.146 179.698 177.584 -0.052 0.000 1.163 59 A CA 0.972 52.984 52.037 -0.042 0.000 0.646 59 A CB -0.339 18.617 19.000 -0.073 0.000 0.806 59 A HN 0.496 nan 8.150 nan 0.000 0.448 60 I N -0.139 120.391 120.570 -0.066 0.000 2.454 60 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 60 I C 1.795 177.899 176.117 -0.021 0.000 1.156 60 I CA 1.375 62.645 61.300 -0.050 0.000 1.433 60 I CB -1.151 36.822 38.000 -0.046 0.000 1.082 60 I HN 0.308 nan 8.210 nan 0.000 0.432 61 E N 0.444 120.641 120.200 -0.005 0.000 2.435 61 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 61 E C 2.197 178.800 176.600 0.005 0.000 1.029 61 E CA 0.207 56.612 56.400 0.009 0.000 0.865 61 E CB 0.033 29.750 29.700 0.028 0.000 0.833 61 E HN 0.335 nan 8.360 nan 0.000 0.510 62 I N 1.080 121.649 120.570 -0.002 0.000 2.142 62 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 62 I C -0.730 175.383 176.117 -0.007 0.000 1.078 62 I CA 1.339 62.636 61.300 -0.004 0.000 1.343 62 I CB -2.063 35.932 38.000 -0.009 0.000 1.046 62 I HN 0.065 nan 8.210 nan 0.000 0.405 63 P HA -0.143 nan 4.420 nan 0.000 0.216 63 P C 2.200 179.497 177.300 -0.004 0.000 1.153 63 P CA 1.171 64.265 63.100 -0.011 0.000 0.858 63 P CB -0.021 31.670 31.700 -0.014 0.000 0.789 64 V N -0.616 119.297 119.914 -0.002 0.000 2.515 64 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 64 V C 2.110 178.208 176.094 0.005 0.000 1.058 64 V CA 1.712 64.013 62.300 0.003 0.000 1.064 64 V CB -0.712 31.113 31.823 0.004 0.000 0.675 64 V HN -0.087 nan 8.190 nan 0.000 0.461 65 V N 0.073 119.990 119.914 0.004 0.000 2.407 65 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 65 V C 2.735 178.828 176.094 -0.000 0.000 1.041 65 V CA 1.586 63.888 62.300 0.004 0.000 1.040 65 V CB -0.908 30.917 31.823 0.003 0.000 0.671 65 V HN 0.592 nan 8.190 nan 0.000 0.455 66 A N -0.480 122.337 122.820 -0.006 0.000 1.940 66 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 66 A C 2.247 179.833 177.584 0.004 0.000 1.176 66 A CA 2.325 54.356 52.037 -0.009 0.000 0.631 66 A CB -0.575 18.419 19.000 -0.011 0.000 0.814 66 A HN 0.607 nan 8.150 nan 0.000 0.446 67 Q N -0.900 118.905 119.800 0.007 0.000 2.084 67 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 67 Q C 2.038 178.052 176.000 0.024 0.000 0.978 67 Q CA 1.967 57.779 55.803 0.014 0.000 0.844 67 Q CB -0.133 28.611 28.738 0.009 0.000 0.898 67 Q HN 0.659 nan 8.270 nan 0.000 0.426 68 E N 0.347 120.562 120.200 0.024 0.000 2.072 68 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 68 E C 1.949 178.587 176.600 0.063 0.000 0.985 68 E CA 1.106 57.527 56.400 0.036 0.000 0.801 68 E CB -0.248 29.470 29.700 0.029 0.000 0.750 68 E HN 0.437 nan 8.360 nan 0.000 0.452 69 L N -0.167 121.092 121.223 0.059 0.000 2.131 69 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 69 L C 2.401 179.383 176.870 0.185 0.000 1.092 69 L CA 0.994 55.898 54.840 0.106 0.000 0.759 69 L CB -0.523 41.505 42.059 -0.052 0.000 0.903 69 L HN 0.178 nan 8.230 nan 0.000 0.435 70 A N 0.224 123.099 122.820 0.092 0.000 2.125 70 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 70 A C 2.287 179.919 177.584 0.079 0.000 1.156 70 A CA 1.100 53.187 52.037 0.084 0.000 0.671 70 A CB -0.446 18.580 19.000 0.043 0.000 0.794 70 A HN 0.383 nan 8.150 nan 0.000 0.459 71 R N -1.185 119.358 120.500 0.072 0.000 2.235 71 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 71 R C 0.996 177.307 176.300 0.019 0.000 1.059 71 R CA 1.197 57.322 56.100 0.040 0.000 0.997 71 R CB -0.100 30.219 30.300 0.031 0.000 0.884 71 R HN 0.473 nan 8.270 nan 0.000 0.462 72 N N -0.470 118.246 118.700 0.028 0.000 2.116 72 N HA 0.048 4.788 4.740 -0.000 0.000 0.230 72 N C -1.282 174.019 175.510 -0.348 0.000 1.326 72 N CA -0.012 52.964 53.050 -0.124 0.000 0.867 72 N CB 0.600 39.004 38.487 -0.138 0.000 1.174 72 N HN 0.107 nan 8.380 nan 0.000 0.506 73 H N -1.183 117.889 119.070 0.003 0.000 2.895 73 H HA 0.347 4.903 4.556 -0.000 0.000 0.373 73 H C -0.172 175.158 175.328 0.003 0.000 1.174 73 H CA -0.712 55.337 56.048 0.003 0.000 1.144 73 H CB 1.593 31.357 29.762 0.003 0.000 1.793 73 H HN -0.094 nan 8.280 nan 0.000 0.551 74 D N 0.676 121.148 120.400 0.119 0.000 2.323 74 D HA 0.207 4.847 4.640 -0.000 0.000 0.209 74 D C 0.126 176.464 176.300 0.063 0.000 0.973 74 D CA 0.685 54.725 54.000 0.066 0.000 0.874 74 D CB 0.593 41.417 40.800 0.041 0.000 0.930 74 D HN 0.486 nan 8.370 nan 0.000 0.521 75 A N 0.167 123.035 122.820 0.080 0.000 2.547 75 A HA 0.547 4.866 4.320 -0.000 0.000 0.297 75 A C -1.250 176.345 177.584 0.018 0.000 1.056 75 A CA -0.596 51.466 52.037 0.041 0.000 0.688 75 A CB 1.764 20.780 19.000 0.027 0.000 1.282 75 A HN -0.102 nan 8.150 nan 0.000 0.400 76 V N 1.695 121.605 119.914 -0.006 0.000 2.588 76 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 76 V C -0.435 175.641 176.094 -0.031 0.000 1.042 76 V CA -0.666 61.609 62.300 -0.042 0.000 0.877 76 V CB 1.729 33.527 31.823 -0.041 0.000 0.996 76 V HN 0.722 nan 8.190 nan 0.000 0.425 77 V N 3.705 123.595 119.914 -0.040 0.000 2.370 77 V HA 0.709 4.829 4.120 -0.000 0.000 0.283 77 V C 0.514 176.594 176.094 -0.025 0.000 1.023 77 V CA -0.472 61.813 62.300 -0.025 0.000 0.857 77 V CB 1.514 33.325 31.823 -0.020 0.000 0.985 77 V HN 0.997 nan 8.190 nan 0.000 0.443 78 A N 7.042 129.852 122.820 -0.016 0.000 2.260 78 A HA 0.829 5.149 4.320 -0.000 0.000 0.308 78 A C -0.638 176.944 177.584 -0.003 0.000 1.254 78 A CA -0.346 51.684 52.037 -0.012 0.000 0.874 78 A CB 0.228 19.220 19.000 -0.013 0.000 1.153 78 A HN 0.812 nan 8.150 nan 0.000 0.527 79 L N 2.489 123.715 121.223 0.004 0.000 2.362 79 L HA 0.876 5.216 4.340 -0.000 0.000 0.271 79 L C 0.495 177.384 176.870 0.032 0.000 1.002 79 L CA -0.432 54.418 54.840 0.016 0.000 0.818 79 L CB 2.448 44.517 42.059 0.017 0.000 1.298 79 L HN 0.913 nan 8.230 nan 0.000 0.420 80 G N 1.285 110.111 108.800 0.044 0.000 2.466 80 G HA2 0.535 4.495 3.960 -0.000 0.000 0.291 80 G HA3 0.535 4.495 3.960 -0.000 0.000 0.291 80 G C -2.120 172.833 174.900 0.088 0.000 1.460 80 G CA -0.462 44.680 45.100 0.071 0.000 0.791 80 G HN 0.267 nan 8.290 nan 0.000 0.505 81 V N 0.313 120.315 119.914 0.147 0.000 2.447 81 V HA 0.554 4.674 4.120 -0.000 0.000 0.292 81 V C -0.414 175.814 176.094 0.224 0.000 1.021 81 V CA -0.699 61.700 62.300 0.166 0.000 0.850 81 V CB 1.458 33.393 31.823 0.187 0.000 1.005 81 V HN 0.720 nan 8.190 nan 0.000 0.426 82 V N 6.447 126.453 119.914 0.153 0.000 2.334 82 V HA 0.532 4.652 4.120 -0.000 0.000 0.281 82 V C -0.161 176.109 176.094 0.294 0.000 1.016 82 V CA -0.332 62.081 62.300 0.190 0.000 0.832 82 V CB 1.548 33.394 31.823 0.038 0.000 0.999 82 V HN 0.702 nan 8.190 nan 0.000 0.439 83 I N 4.451 125.149 120.570 0.213 0.000 2.377 83 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 83 I C 0.592 176.726 176.117 0.028 0.000 0.987 83 I CA -0.650 60.677 61.300 0.046 0.000 1.185 83 I CB 1.468 39.392 38.000 -0.127 0.000 1.341 83 I HN 0.582 nan 8.210 nan 0.000 0.455 84 R N 4.328 124.591 120.500 -0.395 0.000 2.522 84 R HA 0.244 4.584 4.340 -0.000 0.000 0.284 84 R C 0.305 176.519 176.300 -0.143 0.000 1.032 84 R CA 0.305 56.097 56.100 -0.513 0.000 1.049 84 R CB 0.563 30.300 30.300 -0.939 0.000 0.956 84 R HN 0.898 nan 8.270 nan 0.000 0.422 85 G N 2.223 111.020 108.800 -0.006 0.000 3.075 85 G HA2 0.025 3.985 3.960 -0.000 0.000 0.156 85 G HA3 0.025 3.985 3.960 -0.000 0.000 0.156 85 G C 0.032 174.945 174.900 0.023 0.000 1.403 85 G CA -0.260 44.867 45.100 0.044 0.000 1.033 85 G HN 0.693 nan 8.290 nan 0.000 0.589 86 Q N -0.649 119.182 119.800 0.052 0.000 2.391 86 Q HA 0.147 4.487 4.340 -0.000 0.000 0.211 86 Q C 1.049 177.081 176.000 0.053 0.000 0.908 86 Q CA 0.750 56.577 55.803 0.039 0.000 0.920 86 Q CB 0.455 29.217 28.738 0.041 0.000 1.056 86 Q HN 0.550 nan 8.270 nan 0.000 0.523 87 T N -2.360 112.245 114.554 0.086 0.000 2.948 87 T HA 0.331 4.681 4.350 -0.000 0.000 0.285 87 T C -2.257 172.531 174.700 0.146 0.000 1.019 87 T CA -2.057 60.110 62.100 0.112 0.000 1.013 87 T CB 1.221 70.162 68.868 0.123 0.000 1.117 87 T HN -0.239 nan 8.240 nan 0.000 0.533 88 P HA 0.051 nan 4.420 nan 0.000 0.239 88 P C 0.929 178.340 177.300 0.184 0.000 1.184 88 P CA 0.474 63.659 63.100 0.142 0.000 0.760 88 P CB -0.284 31.532 31.700 0.193 0.000 0.884 89 H N -0.740 118.437 119.070 0.178 0.000 2.426 89 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 89 H C 1.641 177.031 175.328 0.104 0.000 1.107 89 H CA 1.351 57.513 56.048 0.191 0.000 1.298 89 H CB -0.850 28.979 29.762 0.111 0.000 1.377 89 H HN 0.102 nan 8.280 nan 0.000 0.519 90 F N 1.282 121.171 119.950 -0.103 0.000 2.091 90 F HA -0.258 4.270 4.527 0.000 0.000 0.299 90 F C 1.967 177.622 175.800 -0.243 0.000 1.103 90 F CA 2.151 60.042 58.000 -0.181 0.000 1.228 90 F CB -0.361 38.578 39.000 -0.102 0.000 0.984 90 F HN 0.184 nan 8.300 nan 0.000 0.477 91 D N -0.506 119.706 120.400 -0.313 0.000 2.123 91 D HA -0.226 4.413 4.640 -0.000 0.000 0.196 91 D C 2.113 178.078 176.300 -0.557 0.000 0.992 91 D CA 1.887 55.573 54.000 -0.524 0.000 0.833 91 D CB -0.725 39.738 40.800 -0.563 0.000 0.954 91 D HN 0.410 nan 8.370 nan 0.000 0.455 92 Y N 0.544 120.720 120.300 -0.208 0.000 2.395 92 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 92 Y C 2.515 178.254 175.900 -0.268 0.000 1.123 92 Y CA 0.032 58.019 58.100 -0.188 0.000 1.227 92 Y CB -0.697 37.703 38.460 -0.099 0.000 1.012 92 Y HN -0.175 nan 8.280 nan 0.000 0.552 93 V N -1.436 118.293 119.914 -0.309 0.000 2.358 93 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 93 V C 2.230 178.140 176.094 -0.307 0.000 1.047 93 V CA 1.747 63.838 62.300 -0.348 0.000 1.035 93 V CB -0.858 30.673 31.823 -0.487 0.000 0.658 93 V HN 0.512 nan 8.190 nan 0.000 0.452 94 C N -0.126 118.913 119.300 -0.435 0.000 2.435 94 C HA -0.110 4.350 4.460 -0.000 0.000 0.279 94 C C 2.477 177.322 174.990 -0.241 0.000 1.321 94 C CA 0.448 59.232 59.018 -0.389 0.000 1.752 94 C CB -1.031 26.349 27.740 -0.601 0.000 1.959 94 C HN 0.582 nan 8.230 nan 0.000 0.500 95 D N 1.295 121.570 120.400 -0.209 0.000 2.104 95 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 95 D C 2.335 178.590 176.300 -0.075 0.000 0.994 95 D CA 1.859 55.794 54.000 -0.109 0.000 0.830 95 D CB -0.533 40.242 40.800 -0.042 0.000 0.959 95 D HN 0.477 nan 8.370 nan 0.000 0.452 96 A N 0.487 123.262 122.820 -0.074 0.000 1.902 96 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 96 A C 2.547 180.093 177.584 -0.063 0.000 1.181 96 A CA 1.368 53.372 52.037 -0.056 0.000 0.623 96 A CB -0.752 18.215 19.000 -0.055 0.000 0.818 96 A HN 0.151 nan 8.150 nan 0.000 0.443 97 V N -0.388 119.473 119.914 -0.088 0.000 2.295 97 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 97 V C 2.745 178.802 176.094 -0.062 0.000 1.049 97 V CA 2.487 64.742 62.300 -0.076 0.000 1.024 97 V CB -1.364 30.401 31.823 -0.095 0.000 0.648 97 V HN 0.599 nan 8.190 nan 0.000 0.447 98 T N -0.448 114.063 114.554 -0.073 0.000 2.635 98 T HA -0.309 4.041 4.350 -0.000 0.000 0.267 98 T C 1.958 176.634 174.700 -0.040 0.000 1.040 98 T CA 2.036 64.102 62.100 -0.056 0.000 1.156 98 T CB -0.323 68.506 68.868 -0.065 0.000 0.863 98 T HN 0.531 nan 8.240 nan 0.000 0.430 99 Q N 0.026 119.803 119.800 -0.038 0.000 2.061 99 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 99 Q C 2.732 178.719 176.000 -0.022 0.000 0.984 99 Q CA 1.490 57.277 55.803 -0.025 0.000 0.846 99 Q CB -0.514 28.211 28.738 -0.022 0.000 0.902 99 Q HN 0.618 nan 8.270 nan 0.000 0.421 100 G N 0.754 109.539 108.800 -0.025 0.000 2.414 100 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.215 100 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.215 100 G C 1.398 176.288 174.900 -0.017 0.000 1.188 100 G CA 0.507 45.595 45.100 -0.020 0.000 0.783 100 G HN 0.166 nan 8.290 nan 0.000 0.537 101 L N 0.486 121.696 121.223 -0.021 0.000 2.093 101 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 101 L C 3.168 180.030 176.870 -0.013 0.000 1.085 101 L CA 1.483 56.313 54.840 -0.017 0.000 0.755 101 L CB -0.888 41.159 42.059 -0.021 0.000 0.904 101 L HN 0.181 nan 8.230 nan 0.000 0.435 102 T N -0.647 113.898 114.554 -0.015 0.000 2.746 102 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 102 T C 1.979 176.674 174.700 -0.008 0.000 1.039 102 T CA 1.483 63.577 62.100 -0.011 0.000 1.142 102 T CB -0.218 68.642 68.868 -0.013 0.000 0.866 102 T HN 0.295 nan 8.240 nan 0.000 0.444 103 R N 0.780 121.275 120.500 -0.008 0.000 2.073 103 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 103 R C 2.319 178.618 176.300 -0.002 0.000 1.134 103 R CA 1.291 57.388 56.100 -0.005 0.000 0.952 103 R CB -0.662 29.634 30.300 -0.006 0.000 0.850 103 R HN 0.208 nan 8.270 nan 0.000 0.433 104 V N 1.404 121.316 119.914 -0.003 0.000 2.332 104 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 104 V C 2.582 178.678 176.094 0.003 0.000 1.055 104 V CA 2.148 64.449 62.300 0.001 0.000 1.038 104 V CB -0.583 31.240 31.823 -0.000 0.000 0.651 104 V HN 0.679 nan 8.190 nan 0.000 0.450 105 S N 0.173 115.874 115.700 0.001 0.000 2.370 105 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 105 S C 1.933 176.536 174.600 0.005 0.000 1.033 105 S CA 1.849 60.051 58.200 0.004 0.000 1.011 105 S CB -0.610 62.590 63.200 0.001 0.000 0.852 105 S HN 0.532 nan 8.310 nan 0.000 0.457 106 L N 0.916 122.141 121.223 0.003 0.000 2.209 106 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 106 L C 2.362 179.234 176.870 0.004 0.000 1.094 106 L CA 1.007 55.848 54.840 0.003 0.000 0.790 106 L CB -0.600 41.460 42.059 0.001 0.000 0.932 106 L HN 0.202 nan 8.230 nan 0.000 0.447 107 D N 0.015 120.417 120.400 0.004 0.000 2.117 107 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 107 D C 2.298 178.603 176.300 0.008 0.000 0.987 107 D CA 1.832 55.835 54.000 0.005 0.000 0.829 107 D CB 0.027 40.830 40.800 0.005 0.000 0.961 107 D HN 0.305 nan 8.370 nan 0.000 0.460 108 S N -1.360 114.346 115.700 0.010 0.000 2.535 108 S HA 0.109 4.579 4.470 -0.000 0.000 0.214 108 S C 0.654 175.263 174.600 0.014 0.000 0.980 108 S CA 0.168 58.377 58.200 0.014 0.000 0.907 108 S CB 0.298 63.509 63.200 0.018 0.000 0.790 108 S HN -0.020 nan 8.310 nan 0.000 0.510 109 S N 0.892 116.599 115.700 0.012 0.000 3.631 109 S HA -0.118 4.351 4.470 -0.000 0.000 0.366 109 S C -0.142 174.467 174.600 0.016 0.000 0.993 109 S CA 0.929 59.136 58.200 0.012 0.000 1.167 109 S CB -2.285 60.922 63.200 0.012 0.000 0.909 109 S HN 0.769 nan 8.310 nan 0.000 0.478 110 T N 2.191 116.755 114.554 0.016 0.000 2.886 110 T HA 0.510 4.860 4.350 -0.000 0.000 0.292 110 T C -2.913 171.796 174.700 0.016 0.000 1.012 110 T CA -1.536 60.577 62.100 0.021 0.000 0.982 110 T CB 1.960 70.845 68.868 0.029 0.000 1.018 110 T HN -0.192 nan 8.240 nan 0.000 0.451 111 P HA 0.196 nan 4.420 nan 0.000 0.266 111 P C -0.696 176.608 177.300 0.007 0.000 1.215 111 P CA -0.274 62.831 63.100 0.010 0.000 0.763 111 P CB 0.119 31.825 31.700 0.010 0.000 0.806 112 I N 2.937 123.508 120.570 0.002 0.000 2.388 112 I HA 0.330 4.500 4.170 -0.000 0.000 0.281 112 I C 0.659 176.772 176.117 -0.006 0.000 1.046 112 I CA -1.299 59.999 61.300 -0.004 0.000 1.187 112 I CB 0.376 38.373 38.000 -0.005 0.000 1.351 112 I HN 0.256 nan 8.210 nan 0.000 0.472 113 A N 5.159 127.975 122.820 -0.007 0.000 2.440 113 A HA 0.204 4.524 4.320 -0.000 0.000 0.251 113 A C 0.386 177.965 177.584 -0.008 0.000 1.089 113 A CA -0.239 51.794 52.037 -0.006 0.000 0.779 113 A CB -0.114 18.883 19.000 -0.005 0.000 1.022 113 A HN 0.767 nan 8.150 nan 0.000 0.492 114 N N 1.914 120.609 118.700 -0.008 0.000 2.558 114 N HA 0.418 5.158 4.740 -0.000 0.000 0.233 114 N C 0.621 176.128 175.510 -0.005 0.000 1.038 114 N CA 0.240 53.284 53.050 -0.010 0.000 0.934 114 N CB 0.512 38.991 38.487 -0.014 0.000 1.175 114 N HN 0.624 nan 8.380 nan 0.000 0.512 115 G N 2.298 111.097 108.800 -0.002 0.000 3.820 115 G HA2 0.158 4.118 3.960 -0.000 0.000 0.293 115 G HA3 0.158 4.118 3.960 -0.000 0.000 0.293 115 G C -0.287 174.619 174.900 0.009 0.000 1.152 115 G CA -0.208 44.895 45.100 0.004 0.000 0.921 115 G HN 0.398 nan 8.290 nan 0.000 0.544 116 V N 2.174 122.091 119.914 0.004 0.000 2.368 116 V HA 0.266 4.386 4.120 -0.000 0.000 0.266 116 V C 0.446 176.548 176.094 0.013 0.000 1.045 116 V CA -0.596 61.709 62.300 0.007 0.000 0.899 116 V CB 1.035 32.850 31.823 -0.013 0.000 1.006 116 V HN 0.223 nan 8.190 nan 0.000 0.470 117 L N 5.285 126.527 121.223 0.032 0.000 2.410 117 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 117 L C 0.698 177.610 176.870 0.071 0.000 1.152 117 L CA 0.127 54.993 54.840 0.044 0.000 0.855 117 L CB 0.933 43.018 42.059 0.043 0.000 1.129 117 L HN 0.795 nan 8.230 nan 0.000 0.463 118 T N -1.095 113.517 114.554 0.096 0.000 3.064 118 T HA 0.455 4.805 4.350 -0.000 0.000 0.367 118 T C -0.134 174.734 174.700 0.281 0.000 1.202 118 T CA -0.736 61.495 62.100 0.217 0.000 1.133 118 T CB 0.767 69.692 68.868 0.094 0.000 1.074 118 T HN 0.650 nan 8.240 nan 0.000 0.519 119 T N 0.403 115.082 114.554 0.207 0.000 2.932 119 T HA 0.505 4.855 4.350 -0.000 0.000 0.289 119 T C 0.736 175.304 174.700 -0.220 0.000 1.039 119 T CA -0.997 61.106 62.100 0.004 0.000 1.024 119 T CB 1.653 70.509 68.868 -0.020 0.000 1.090 119 T HN 0.204 nan 8.240 nan 0.000 0.496 120 N N 0.834 119.400 118.700 -0.225 0.000 2.290 120 N HA 0.068 4.808 4.740 -0.000 0.000 0.179 120 N C 0.971 176.355 175.510 -0.209 0.000 1.016 120 N CA 1.136 54.008 53.050 -0.298 0.000 0.871 120 N CB 0.005 38.370 38.487 -0.202 0.000 0.987 120 N HN 0.939 nan 8.380 nan 0.000 0.431 121 T N -2.921 111.551 114.554 -0.136 0.000 2.907 121 T HA 0.326 4.675 4.350 -0.000 0.000 0.290 121 T C 0.810 175.456 174.700 -0.090 0.000 1.066 121 T CA -0.793 61.248 62.100 -0.099 0.000 1.012 121 T CB 2.725 71.550 68.868 -0.071 0.000 1.184 121 T HN -0.076 nan 8.240 nan 0.000 0.522 122 E N 0.321 120.474 120.200 -0.079 0.000 2.106 122 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 122 E C 1.888 178.456 176.600 -0.054 0.000 0.984 122 E CA 1.404 57.755 56.400 -0.083 0.000 0.806 122 E CB 0.018 29.681 29.700 -0.062 0.000 0.750 122 E HN 0.851 nan 8.360 nan 0.000 0.458 123 E N 0.317 120.493 120.200 -0.040 0.000 2.110 123 E HA -0.267 4.082 4.350 -0.000 0.000 0.193 123 E C 2.002 178.586 176.600 -0.027 0.000 0.988 123 E CA 1.001 57.384 56.400 -0.028 0.000 0.804 123 E CB -0.307 29.380 29.700 -0.023 0.000 0.745 123 E HN 0.348 nan 8.360 nan 0.000 0.458 124 Q N 0.554 120.334 119.800 -0.034 0.000 2.124 124 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 124 Q C 2.298 178.286 176.000 -0.021 0.000 0.977 124 Q CA 1.497 57.283 55.803 -0.027 0.000 0.850 124 Q CB -0.150 28.567 28.738 -0.034 0.000 0.901 124 Q HN 0.463 nan 8.270 nan 0.000 0.429 125 A N 0.711 123.513 122.820 -0.030 0.000 1.897 125 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 125 A C 2.040 179.617 177.584 -0.010 0.000 1.181 125 A CA 0.828 52.852 52.037 -0.021 0.000 0.620 125 A CB -0.543 18.429 19.000 -0.047 0.000 0.821 125 A HN 0.262 nan 8.150 nan 0.000 0.443 126 L N -0.622 120.593 121.223 -0.015 0.000 2.083 126 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 126 L C 2.139 179.008 176.870 -0.002 0.000 1.083 126 L CA 1.689 56.526 54.840 -0.005 0.000 0.752 126 L CB -0.517 41.538 42.059 -0.006 0.000 0.899 126 L HN 0.334 nan 8.230 nan 0.000 0.433 127 D N -0.143 120.254 120.400 -0.005 0.000 2.348 127 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 127 D C 1.742 178.042 176.300 -0.000 0.000 0.970 127 D CA 0.775 54.773 54.000 -0.003 0.000 0.889 127 D CB 0.239 41.035 40.800 -0.006 0.000 0.912 127 D HN 0.114 nan 8.370 nan 0.000 0.524 128 R N -1.120 119.381 120.500 0.002 0.000 2.543 128 R HA 0.417 4.757 4.340 -0.000 0.000 0.323 128 R C 1.073 177.379 176.300 0.009 0.000 1.002 128 R CA 0.223 56.326 56.100 0.005 0.000 1.106 128 R CB 1.008 31.311 30.300 0.006 0.000 1.280 128 R HN -0.013 nan 8.270 nan 0.000 0.549 129 A N 0.112 122.937 122.820 0.010 0.000 2.169 129 A HA 0.322 4.642 4.320 -0.000 0.000 0.210 129 A C 1.305 178.896 177.584 0.012 0.000 1.168 129 A CA 0.691 52.737 52.037 0.014 0.000 0.813 129 A CB 0.270 19.281 19.000 0.018 0.000 0.861 129 A HN 0.312 nan 8.150 nan 0.000 0.481 130 G N -0.547 108.258 108.800 0.009 0.000 2.165 130 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.226 130 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.226 130 G C -0.014 174.890 174.900 0.007 0.000 1.035 130 G CA 0.164 45.268 45.100 0.007 0.000 0.744 130 G HN 0.396 nan 8.290 nan 0.000 0.501 131 L N -0.534 120.693 121.223 0.007 0.000 2.472 131 L HA 0.314 4.653 4.340 -0.000 0.000 0.260 131 L C 0.026 176.899 176.870 0.005 0.000 1.209 131 L CA -1.693 53.151 54.840 0.007 0.000 0.817 131 L CB 0.291 42.354 42.059 0.007 0.000 1.106 131 L HN -0.071 nan 8.230 nan 0.000 0.479 132 P HA -0.233 nan 4.420 nan 0.000 0.222 132 P C 0.996 178.297 177.300 0.002 0.000 1.157 132 P CA 1.952 65.054 63.100 0.003 0.000 0.905 132 P CB -0.135 31.566 31.700 0.003 0.000 0.792 133 T N -5.869 108.686 114.554 0.002 0.000 3.145 133 T HA 0.253 4.603 4.350 -0.000 0.000 0.255 133 T C 0.602 175.302 174.700 0.000 0.000 1.039 133 T CA -0.366 61.734 62.100 0.001 0.000 0.928 133 T CB -0.472 68.397 68.868 0.000 0.000 1.029 133 T HN -0.122 nan 8.240 nan 0.000 0.554 134 S N 1.187 116.888 115.700 0.001 0.000 2.576 134 S HA 0.581 5.051 4.470 -0.000 0.000 0.276 134 S C 1.637 176.237 174.600 0.001 0.000 1.339 134 S CA -0.232 57.969 58.200 0.001 0.000 1.039 134 S CB 1.082 64.283 63.200 0.003 0.000 0.902 134 S HN 0.554 nan 8.310 nan 0.000 0.516 135 A N 2.536 125.356 122.820 -0.000 0.000 1.929 135 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 135 A C 0.701 178.285 177.584 0.001 0.000 1.176 135 A CA 0.909 52.946 52.037 -0.000 0.000 0.628 135 A CB -0.043 18.956 19.000 -0.001 0.000 0.816 135 A HN 0.819 nan 8.150 nan 0.000 0.444 136 E N -1.635 118.566 120.200 0.002 0.000 2.446 136 E HA 0.389 4.739 4.350 -0.000 0.000 0.276 136 E C -1.885 174.717 176.600 0.004 0.000 0.969 136 E CA -0.788 55.613 56.400 0.003 0.000 0.800 136 E CB 1.560 31.262 29.700 0.003 0.000 1.341 136 E HN 0.119 nan 8.360 nan 0.000 0.460 137 D N 1.174 121.576 120.400 0.005 0.000 2.440 137 D HA 0.137 4.777 4.640 -0.000 0.000 0.252 137 D C 0.109 176.413 176.300 0.006 0.000 1.180 137 D CA -0.309 53.695 54.000 0.006 0.000 0.894 137 D CB 0.838 41.641 40.800 0.006 0.000 1.111 137 D HN 0.241 nan 8.370 nan 0.000 0.544 138 K N 1.540 121.945 120.400 0.008 0.000 2.288 138 K HA 0.009 4.328 4.320 -0.000 0.000 0.201 138 K C 1.693 178.298 176.600 0.008 0.000 1.048 138 K CA 0.535 56.827 56.287 0.008 0.000 0.956 138 K CB 0.224 32.730 32.500 0.010 0.000 0.746 138 K HN 0.456 nan 8.250 nan 0.000 0.461 139 G N 1.493 110.299 108.800 0.009 0.000 2.402 139 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 139 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 139 G C 1.693 176.596 174.900 0.005 0.000 1.162 139 G CA 0.934 46.039 45.100 0.008 0.000 0.777 139 G HN 0.337 nan 8.290 nan 0.000 0.539 140 A N 0.462 123.285 122.820 0.005 0.000 1.873 140 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 140 A C 2.325 179.911 177.584 0.003 0.000 1.186 140 A CA 1.851 53.890 52.037 0.004 0.000 0.616 140 A CB -0.441 18.562 19.000 0.004 0.000 0.823 140 A HN 0.425 nan 8.150 nan 0.000 0.442 141 Q N -0.607 119.195 119.800 0.003 0.000 2.084 141 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 141 Q C 2.390 178.391 176.000 0.002 0.000 0.978 141 Q CA 1.431 57.236 55.803 0.003 0.000 0.844 141 Q CB -0.389 28.351 28.738 0.003 0.000 0.898 141 Q HN 0.684 nan 8.270 nan 0.000 0.426 142 A N 0.361 123.183 122.820 0.002 0.000 1.930 142 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 142 A C 2.191 179.774 177.584 -0.001 0.000 1.175 142 A CA 1.755 53.792 52.037 0.000 0.000 0.627 142 A CB -0.682 18.318 19.000 -0.000 0.000 0.815 142 A HN 0.316 nan 8.150 nan 0.000 0.443 143 T N -0.390 114.164 114.554 -0.000 0.000 2.812 143 T HA -0.080 4.270 4.350 -0.000 0.000 0.264 143 T C 1.880 176.581 174.700 0.001 0.000 1.042 143 T CA 1.386 63.485 62.100 -0.000 0.000 1.140 143 T CB -0.396 68.472 68.868 -0.000 0.000 0.870 143 T HN 0.153 nan 8.240 nan 0.000 0.445 144 V N 1.982 121.898 119.914 0.002 0.000 2.287 144 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 144 V C 2.946 179.041 176.094 0.002 0.000 1.053 144 V CA 1.810 64.111 62.300 0.002 0.000 1.027 144 V CB -1.300 30.524 31.823 0.002 0.000 0.646 144 V HN 0.538 nan 8.190 nan 0.000 0.447 145 A N -0.033 122.788 122.820 0.002 0.000 1.883 145 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 145 A C 2.424 180.009 177.584 0.003 0.000 1.186 145 A CA 2.374 54.412 52.037 0.002 0.000 0.624 145 A CB -0.853 18.148 19.000 0.001 0.000 0.822 145 A HN 0.595 nan 8.150 nan 0.000 0.444 146 A N -0.486 122.336 122.820 0.002 0.000 1.898 146 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 146 A C 2.190 179.778 177.584 0.007 0.000 1.181 146 A CA 1.465 53.504 52.037 0.004 0.000 0.620 146 A CB -0.579 18.422 19.000 0.001 0.000 0.819 146 A HN 0.463 nan 8.150 nan 0.000 0.442 147 L N -0.778 120.448 121.223 0.006 0.000 2.056 147 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 147 L C 3.094 179.967 176.870 0.005 0.000 1.078 147 L CA 1.031 55.876 54.840 0.007 0.000 0.749 147 L CB -0.547 41.516 42.059 0.006 0.000 0.901 147 L HN 0.414 nan 8.230 nan 0.000 0.433 148 A N -0.251 122.571 122.820 0.004 0.000 1.902 148 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 148 A C 2.364 179.951 177.584 0.005 0.000 1.181 148 A CA 2.355 54.394 52.037 0.003 0.000 0.623 148 A CB -0.925 18.076 19.000 0.003 0.000 0.818 148 A HN 0.419 nan 8.150 nan 0.000 0.443 149 T N 0.245 114.802 114.554 0.006 0.000 2.821 149 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 149 T C 2.199 176.905 174.700 0.010 0.000 1.046 149 T CA 1.329 63.433 62.100 0.008 0.000 1.139 149 T CB -0.407 68.466 68.868 0.008 0.000 0.871 149 T HN 0.577 nan 8.240 nan 0.000 0.454 150 A N 1.353 124.179 122.820 0.011 0.000 1.933 150 A HA 0.053 4.372 4.320 -0.000 0.000 0.218 150 A C 2.287 179.875 177.584 0.007 0.000 1.175 150 A CA 1.105 53.150 52.037 0.013 0.000 0.628 150 A CB -0.810 18.200 19.000 0.016 0.000 0.814 150 A HN 0.466 nan 8.150 nan 0.000 0.444 151 L N -0.863 120.362 121.223 0.002 0.000 2.093 151 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 151 L C 2.752 179.621 176.870 -0.003 0.000 1.085 151 L CA 1.596 56.432 54.840 -0.006 0.000 0.755 151 L CB -0.805 41.249 42.059 -0.008 0.000 0.904 151 L HN 0.334 nan 8.230 nan 0.000 0.435 152 T N 0.327 114.884 114.554 0.006 0.000 2.708 152 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 152 T C 1.958 176.672 174.700 0.023 0.000 1.037 152 T CA 1.227 63.335 62.100 0.013 0.000 1.146 152 T CB -0.228 68.647 68.868 0.012 0.000 0.865 152 T HN 0.190 nan 8.240 nan 0.000 0.435 153 L N 0.433 121.668 121.223 0.021 0.000 2.141 153 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 153 L C 2.816 179.710 176.870 0.040 0.000 1.094 153 L CA 1.056 55.913 54.840 0.029 0.000 0.763 153 L CB -0.441 41.632 42.059 0.023 0.000 0.908 153 L HN 0.164 nan 8.230 nan 0.000 0.437 154 R N 0.114 120.629 120.500 0.024 0.000 2.096 154 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 154 R C 2.279 178.598 176.300 0.031 0.000 1.127 154 R CA 1.310 57.418 56.100 0.014 0.000 0.968 154 R CB -0.047 30.236 30.300 -0.029 0.000 0.861 154 R HN 0.229 nan 8.270 nan 0.000 0.440 155 E N 0.428 120.649 120.200 0.035 0.000 2.158 155 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 155 E C 1.882 178.629 176.600 0.245 0.000 0.982 155 E CA 0.759 57.230 56.400 0.118 0.000 0.823 155 E CB 0.130 29.861 29.700 0.052 0.000 0.766 155 E HN 0.424 nan 8.360 nan 0.000 0.468 156 L N 0.036 121.336 121.223 0.128 0.000 2.240 156 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 156 L C 1.631 178.545 176.870 0.074 0.000 1.106 156 L CA 0.403 55.293 54.840 0.084 0.000 0.793 156 L CB -0.001 42.087 42.059 0.047 0.000 0.927 156 L HN -0.117 nan 8.230 nan 0.000 0.446 157 R N -0.169 120.399 120.500 0.113 0.000 2.531 157 R HA 0.494 4.834 4.340 -0.000 0.000 0.260 157 R C 0.216 176.578 176.300 0.103 0.000 1.144 157 R CA -0.381 55.771 56.100 0.087 0.000 1.171 157 R CB 0.466 30.813 30.300 0.077 0.000 1.199 157 R HN 0.018 nan 8.270 nan 0.000 0.594 158 A N 2.306 125.155 122.820 0.049 0.000 2.537 158 A HA 0.054 4.374 4.320 -0.000 0.000 0.260 158 A C -0.554 177.081 177.584 0.084 0.000 1.082 158 A CA 0.472 52.511 52.037 0.003 0.000 0.765 158 A CB -0.433 18.570 19.000 0.006 0.000 1.019 158 A HN 0.833 nan 8.150 nan 0.000 0.507 159 H N 1.485 120.555 119.070 0.000 0.000 3.287 159 H HA 0.404 4.960 4.556 -0.000 0.000 0.329 159 H C -0.596 174.732 175.328 -0.000 0.000 1.130 159 H CA -0.015 56.033 56.048 -0.000 0.000 1.593 159 H CB -0.194 29.568 29.762 0.000 0.000 1.916 159 H HN 0.492 nan 8.280 nan 0.000 0.503 160 S N 0.000 115.722 115.700 0.037 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.204 58.200 0.007 0.000 1.107 160 S CB 0.000 63.204 63.200 0.007 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517