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 3n59_1_W DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.002 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.061 42.059 0.003 0.000 0.961 4 I N 2.651 123.219 120.570 -0.003 0.000 2.371 4 I HA 0.621 4.791 4.170 -0.000 0.000 0.290 4 I C 0.093 176.206 176.117 -0.006 0.000 1.028 4 I CA -0.993 60.301 61.300 -0.009 0.000 1.345 4 I CB 1.595 39.587 38.000 -0.013 0.000 1.407 4 I HN 0.463 nan 8.210 nan 0.000 0.501 5 V N 6.843 126.751 119.914 -0.011 0.000 2.384 5 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 5 V C 0.008 176.088 176.094 -0.023 0.000 1.020 5 V CA -0.837 61.460 62.300 -0.005 0.000 0.850 5 V CB 1.521 33.348 31.823 0.008 0.000 0.987 5 V HN 0.642 nan 8.190 nan 0.000 0.436 6 N N 3.331 122.017 118.700 -0.023 0.000 2.455 6 N HA 0.436 5.176 4.740 -0.000 0.000 0.280 6 N C -0.804 174.688 175.510 -0.031 0.000 1.055 6 N CA -0.207 52.813 53.050 -0.051 0.000 0.961 6 N CB 2.311 40.767 38.487 -0.050 0.000 1.121 6 N HN 0.373 nan 8.380 nan 0.000 0.476 7 V N 4.169 124.049 119.914 -0.056 0.000 2.350 7 V HA 0.371 4.491 4.120 -0.000 0.000 0.285 7 V C -0.133 175.940 176.094 -0.034 0.000 1.014 7 V CA -0.685 61.610 62.300 -0.009 0.000 0.831 7 V CB 1.220 33.038 31.823 -0.008 0.000 1.000 7 V HN 0.449 nan 8.190 nan 0.000 0.433 8 I N 4.489 125.076 120.570 0.029 0.000 2.362 8 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 8 I C -0.278 175.907 176.117 0.114 0.000 0.994 8 I CA -0.571 60.764 61.300 0.059 0.000 1.158 8 I CB 1.706 39.775 38.000 0.116 0.000 1.315 8 I HN 0.484 nan 8.210 nan 0.000 0.451 9 N N 4.313 123.092 118.700 0.131 0.000 2.392 9 N HA 0.516 5.256 4.740 -0.000 0.000 0.283 9 N C 0.383 175.969 175.510 0.127 0.000 1.003 9 N CA -0.163 52.966 53.050 0.132 0.000 0.892 9 N CB 2.506 41.068 38.487 0.126 0.000 1.193 9 N HN 0.808 nan 8.380 nan 0.000 0.487 10 G N 1.653 110.503 108.800 0.083 0.000 2.494 10 G HA2 0.330 4.290 3.960 -0.000 0.000 0.270 10 G HA3 0.330 4.290 3.960 -0.000 0.000 0.270 10 G C -2.498 172.428 174.900 0.043 0.000 1.423 10 G CA -0.940 44.195 45.100 0.058 0.000 1.055 10 G HN 0.294 nan 8.290 nan 0.000 0.536 11 P HA 0.063 nan 4.420 nan 0.000 0.266 11 P C -0.095 177.223 177.300 0.030 0.000 1.193 11 P CA 0.322 63.434 63.100 0.021 0.000 0.770 11 P CB 0.373 32.085 31.700 0.021 0.000 0.836 12 N N 0.135 118.846 118.700 0.019 0.000 2.936 12 N HA -0.186 4.554 4.740 -0.000 0.000 0.236 12 N C 0.515 176.040 175.510 0.025 0.000 0.930 12 N CA 0.938 54.002 53.050 0.024 0.000 0.966 12 N CB -1.832 36.679 38.487 0.040 0.000 1.090 12 N HN 0.378 nan 8.380 nan 0.000 0.592 13 L N 0.035 121.271 121.223 0.021 0.000 2.567 13 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 13 L C 2.259 179.125 176.870 -0.007 0.000 1.119 13 L CA 0.833 55.695 54.840 0.036 0.000 0.871 13 L CB 0.029 42.130 42.059 0.069 0.000 1.036 13 L HN 0.279 nan 8.230 nan 0.000 0.459 14 G N 0.664 109.411 108.800 -0.089 0.000 2.598 14 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 14 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 14 G C 1.127 175.989 174.900 -0.063 0.000 1.131 14 G CA -0.141 44.833 45.100 -0.211 0.000 0.785 14 G HN 0.427 nan 8.290 nan 0.000 0.539 15 R N 0.201 120.695 120.500 -0.010 0.000 3.130 15 R HA 0.450 4.790 4.340 -0.000 0.000 0.348 15 R C -0.410 175.912 176.300 0.037 0.000 1.241 15 R CA -0.537 55.573 56.100 0.017 0.000 1.141 15 R CB -0.206 30.101 30.300 0.011 0.000 1.453 15 R HN 0.135 nan 8.270 nan 0.000 0.590 16 L N 0.353 121.609 121.223 0.055 0.000 2.436 16 L HA 0.314 4.654 4.340 -0.000 0.000 0.265 16 L C 1.107 178.006 176.870 0.047 0.000 1.168 16 L CA 1.009 55.885 54.840 0.059 0.000 0.815 16 L CB 1.036 43.140 42.059 0.074 0.000 1.109 16 L HN 0.764 nan 8.230 nan 0.000 0.462 17 G N 1.552 110.376 108.800 0.042 0.000 2.192 17 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.193 17 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.193 17 G C 0.101 175.018 174.900 0.028 0.000 0.999 17 G CA -0.482 44.637 45.100 0.032 0.000 0.659 17 G HN 0.541 nan 8.290 nan 0.000 0.503 26 G N 0.593 109.408 108.800 0.025 0.000 3.298 26 G HA2 0.560 4.520 3.960 -0.000 0.000 0.303 26 G HA3 0.560 4.520 3.960 -0.000 0.000 0.303 26 G C -1.006 173.904 174.900 0.018 0.000 1.668 26 G CA 0.404 45.518 45.100 0.022 0.000 0.733 26 G HN 0.694 nan 8.290 nan 0.000 0.453 27 T N 1.091 115.657 114.554 0.020 0.000 2.916 27 T HA 0.640 4.990 4.350 -0.000 0.000 0.298 27 T C 0.498 175.206 174.700 0.013 0.000 1.031 27 T CA -0.511 61.594 62.100 0.009 0.000 0.993 27 T CB 1.888 70.755 68.868 -0.001 0.000 1.045 27 T HN 0.670 nan 8.240 nan 0.000 0.454 28 T N -0.484 114.075 114.554 0.009 0.000 2.828 28 T HA 0.184 4.534 4.350 -0.000 0.000 0.290 28 T C 1.253 175.967 174.700 0.023 0.000 1.019 28 T CA -0.478 61.638 62.100 0.027 0.000 1.031 28 T CB 0.651 69.534 68.868 0.025 0.000 1.001 28 T HN 0.732 nan 8.240 nan 0.000 0.531 29 H N 0.519 119.568 119.070 -0.035 0.000 2.353 29 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 29 H C 1.193 176.482 175.328 -0.065 0.000 1.090 29 H CA 2.057 58.071 56.048 -0.057 0.000 1.327 29 H CB -0.102 29.635 29.762 -0.041 0.000 1.383 29 H HN 0.680 nan 8.280 nan 0.000 0.508 30 D N 0.666 121.027 120.400 -0.065 0.000 2.144 30 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 30 D C 2.062 178.276 176.300 -0.142 0.000 0.984 30 D CA 0.980 54.916 54.000 -0.108 0.000 0.834 30 D CB -0.137 40.655 40.800 -0.014 0.000 0.955 30 D HN 0.620 nan 8.370 nan 0.000 0.465 31 E N -0.028 120.109 120.200 -0.105 0.000 2.152 31 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 31 E C 2.037 178.557 176.600 -0.133 0.000 0.983 31 E CA 0.081 56.425 56.400 -0.093 0.000 0.818 31 E CB 0.034 29.701 29.700 -0.055 0.000 0.758 31 E HN 0.090 nan 8.360 nan 0.000 0.467 32 L N 0.642 121.750 121.223 -0.190 0.000 2.093 32 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 32 L C 2.129 178.824 176.870 -0.292 0.000 1.085 32 L CA 1.237 55.929 54.840 -0.246 0.000 0.755 32 L CB -0.170 41.706 42.059 -0.307 0.000 0.904 32 L HN -0.057 nan 8.230 nan 0.000 0.435 33 V N 0.006 119.706 119.914 -0.356 0.000 2.295 33 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 33 V C 2.784 178.770 176.094 -0.179 0.000 1.049 33 V CA 1.714 63.838 62.300 -0.294 0.000 1.024 33 V CB -1.435 30.202 31.823 -0.309 0.000 0.648 33 V HN 0.595 nan 8.190 nan 0.000 0.447 34 A N -0.524 122.208 122.820 -0.146 0.000 1.902 34 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 34 A C 2.254 179.789 177.584 -0.082 0.000 1.181 34 A CA 1.813 53.792 52.037 -0.096 0.000 0.623 34 A CB -0.554 18.400 19.000 -0.076 0.000 0.818 34 A HN 0.486 nan 8.150 nan 0.000 0.443 35 L N -0.745 120.424 121.223 -0.090 0.000 2.046 35 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 35 L C 2.477 179.311 176.870 -0.060 0.000 1.077 35 L CA 1.297 56.097 54.840 -0.066 0.000 0.747 35 L CB -0.341 41.680 42.059 -0.063 0.000 0.896 35 L HN 0.404 nan 8.230 nan 0.000 0.432 36 I N -0.696 119.820 120.570 -0.090 0.000 2.286 36 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 36 I C 2.388 178.471 176.117 -0.056 0.000 1.104 36 I CA 1.165 62.422 61.300 -0.072 0.000 1.397 36 I CB -0.213 37.718 38.000 -0.115 0.000 1.072 36 I HN 0.242 nan 8.210 nan 0.000 0.417 37 E N 0.449 120.606 120.200 -0.071 0.000 2.077 37 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 37 E C 2.271 178.847 176.600 -0.039 0.000 0.989 37 E CA 1.105 57.471 56.400 -0.056 0.000 0.800 37 E CB -0.107 29.555 29.700 -0.064 0.000 0.746 37 E HN 0.328 nan 8.360 nan 0.000 0.452 38 R N 0.962 121.440 120.500 -0.037 0.000 2.075 38 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 38 R C 2.175 178.464 176.300 -0.017 0.000 1.126 38 R CA 1.598 57.683 56.100 -0.026 0.000 0.963 38 R CB 0.018 30.302 30.300 -0.026 0.000 0.858 38 R HN -0.029 nan 8.270 nan 0.000 0.435 39 E N 0.079 120.270 120.200 -0.015 0.000 2.106 39 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 39 E C 1.623 178.222 176.600 -0.001 0.000 0.984 39 E CA 1.455 57.853 56.400 -0.003 0.000 0.806 39 E CB -0.085 29.618 29.700 0.005 0.000 0.750 39 E HN 0.456 nan 8.360 nan 0.000 0.458 40 A N 0.530 123.346 122.820 -0.007 0.000 1.930 40 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 40 A C 2.374 179.954 177.584 -0.007 0.000 1.175 40 A CA 1.642 53.676 52.037 -0.005 0.000 0.627 40 A CB -0.785 18.208 19.000 -0.013 0.000 0.815 40 A HN 0.361 nan 8.150 nan 0.000 0.443 41 A N -0.126 122.687 122.820 -0.011 0.000 1.969 41 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 41 A C 1.846 179.426 177.584 -0.007 0.000 1.169 41 A CA 1.498 53.529 52.037 -0.010 0.000 0.635 41 A CB -0.432 18.560 19.000 -0.014 0.000 0.810 41 A HN 0.625 nan 8.150 nan 0.000 0.445 42 E N -0.566 119.632 120.200 -0.004 0.000 2.347 42 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 42 E C 1.334 177.934 176.600 0.001 0.000 1.008 42 E CA 0.559 56.958 56.400 -0.002 0.000 0.852 42 E CB -0.093 29.607 29.700 -0.000 0.000 0.783 42 E HN 0.619 nan 8.360 nan 0.000 0.505 43 L N -0.889 120.336 121.223 0.002 0.000 2.554 43 L HA 0.215 4.555 4.340 -0.000 0.000 0.225 43 L C 1.072 177.943 176.870 0.002 0.000 1.104 43 L CA 0.213 55.056 54.840 0.005 0.000 0.866 43 L CB 0.510 42.576 42.059 0.011 0.000 1.047 43 L HN 0.179 nan 8.230 nan 0.000 0.468 44 G N 1.117 109.916 108.800 -0.001 0.000 2.204 44 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 44 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 44 G C -0.357 174.541 174.900 -0.003 0.000 1.062 44 G CA -0.192 44.906 45.100 -0.003 0.000 0.798 44 G HN 0.181 nan 8.290 nan 0.000 0.496 45 L N -1.290 119.931 121.223 -0.003 0.000 2.333 45 L HA 0.925 5.265 4.340 -0.000 0.000 0.263 45 L C 0.435 177.299 176.870 -0.010 0.000 1.014 45 L CA -0.793 54.045 54.840 -0.004 0.000 0.820 45 L CB 1.956 44.016 42.059 0.001 0.000 1.352 45 L HN 0.245 nan 8.230 nan 0.000 0.421 46 K N 0.980 121.372 120.400 -0.013 0.000 2.235 46 K HA 0.862 5.181 4.320 -0.000 0.000 0.266 46 K C -0.515 176.068 176.600 -0.028 0.000 0.980 46 K CA -0.223 56.051 56.287 -0.021 0.000 0.849 46 K CB 1.550 34.038 32.500 -0.021 0.000 1.098 46 K HN 0.728 nan 8.250 nan 0.000 0.445 47 A N 1.583 124.380 122.820 -0.038 0.000 2.288 47 A HA 0.646 4.966 4.320 -0.000 0.000 0.320 47 A C -0.580 176.960 177.584 -0.073 0.000 1.217 47 A CA -0.549 51.458 52.037 -0.050 0.000 0.840 47 A CB 0.860 19.830 19.000 -0.049 0.000 1.179 47 A HN 0.719 nan 8.150 nan 0.000 0.504 48 V N 4.186 124.046 119.914 -0.090 0.000 2.311 48 V HA 0.301 4.421 4.120 -0.000 0.000 0.275 48 V C -0.292 175.701 176.094 -0.168 0.000 1.022 48 V CA -0.401 61.820 62.300 -0.131 0.000 0.830 48 V CB 1.082 32.817 31.823 -0.146 0.000 1.012 48 V HN 0.605 nan 8.190 nan 0.000 0.452 49 V N 6.527 126.338 119.914 -0.172 0.000 2.347 49 V HA 0.591 4.711 4.120 -0.000 0.000 0.280 49 V C 0.152 176.131 176.094 -0.192 0.000 1.021 49 V CA -0.575 61.619 62.300 -0.177 0.000 0.847 49 V CB 1.272 32.981 31.823 -0.188 0.000 0.990 49 V HN 0.825 nan 8.190 nan 0.000 0.444 50 R N 3.070 123.419 120.500 -0.250 0.000 2.725 50 R HA 0.614 4.954 4.340 -0.000 0.000 0.277 50 R C -1.230 175.009 176.300 -0.101 0.000 0.987 50 R CA -0.771 55.121 56.100 -0.346 0.000 0.901 50 R CB 2.548 32.179 30.300 -1.116 0.000 1.207 50 R HN 0.626 nan 8.270 nan 0.000 0.463 51 Q N 1.460 121.302 119.800 0.070 0.000 2.372 51 Q HA 0.527 4.867 4.340 -0.000 0.000 0.273 51 Q C -1.693 174.479 176.000 0.287 0.000 1.078 51 Q CA -0.282 55.604 55.803 0.138 0.000 0.806 51 Q CB 2.597 31.232 28.738 -0.172 0.000 1.332 51 Q HN 0.599 nan 8.270 nan 0.000 0.435 52 S N 2.068 117.912 115.700 0.241 0.000 2.533 52 S HA 0.343 4.813 4.470 -0.000 0.000 0.271 52 S C -0.865 173.746 174.600 0.019 0.000 1.143 52 S CA -0.455 57.804 58.200 0.099 0.000 0.891 52 S CB 1.073 64.242 63.200 -0.052 0.000 1.105 52 S HN 0.595 nan 8.310 nan 0.000 0.468 53 D N 1.569 121.960 120.400 -0.016 0.000 2.349 53 D HA 0.139 4.779 4.640 -0.000 0.000 0.215 53 D C 0.439 176.712 176.300 -0.044 0.000 1.016 53 D CA 0.517 54.504 54.000 -0.021 0.000 0.870 53 D CB 0.420 41.209 40.800 -0.018 0.000 0.917 53 D HN 0.322 nan 8.370 nan 0.000 0.524 54 S N 0.516 116.167 115.700 -0.081 0.000 2.452 54 S HA 0.064 4.534 4.470 -0.000 0.000 0.284 54 S C 1.136 175.657 174.600 -0.133 0.000 1.171 54 S CA -0.564 57.572 58.200 -0.108 0.000 1.064 54 S CB 1.476 64.593 63.200 -0.139 0.000 0.967 54 S HN 0.056 nan 8.310 nan 0.000 0.484 55 E N 4.377 124.518 120.200 -0.097 0.000 2.077 55 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 55 E C 1.993 178.516 176.600 -0.129 0.000 0.989 55 E CA 1.283 57.626 56.400 -0.095 0.000 0.800 55 E CB -0.244 29.417 29.700 -0.065 0.000 0.746 55 E HN 0.877 nan 8.360 nan 0.000 0.452 56 A N 0.787 123.532 122.820 -0.126 0.000 1.908 56 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 56 A C 2.104 179.556 177.584 -0.220 0.000 1.181 56 A CA 1.874 53.833 52.037 -0.130 0.000 0.627 56 A CB -0.626 18.314 19.000 -0.100 0.000 0.818 56 A HN 0.314 nan 8.150 nan 0.000 0.445 57 Q N -0.008 119.598 119.800 -0.323 0.000 2.079 57 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 57 Q C 1.820 177.343 176.000 -0.795 0.000 0.974 57 Q CA 1.627 57.065 55.803 -0.609 0.000 0.840 57 Q CB -0.497 27.835 28.738 -0.677 0.000 0.898 57 Q HN 0.654 nan 8.270 nan 0.000 0.430 58 L N -0.328 120.615 121.223 -0.467 0.000 2.046 58 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 58 L C 2.333 179.096 176.870 -0.178 0.000 1.077 58 L CA 0.983 55.692 54.840 -0.218 0.000 0.747 58 L CB -0.537 41.475 42.059 -0.078 0.000 0.896 58 L HN 0.276 nan 8.230 nan 0.000 0.432 59 L N -0.440 120.639 121.223 -0.240 0.000 2.046 59 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 59 L C 2.336 178.869 176.870 -0.562 0.000 1.077 59 L CA 1.228 55.846 54.840 -0.371 0.000 0.747 59 L CB -0.612 41.313 42.059 -0.223 0.000 0.896 59 L HN 0.278 nan 8.230 nan 0.000 0.432 60 D N -0.485 119.759 120.400 -0.260 0.000 2.117 60 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 60 D C 2.006 178.328 176.300 0.037 0.000 0.987 60 D CA 1.246 55.213 54.000 -0.054 0.000 0.829 60 D CB -0.050 40.669 40.800 -0.135 0.000 0.961 60 D HN 0.225 nan 8.370 nan 0.000 0.460 61 W N 0.575 121.838 121.300 -0.061 0.000 2.402 61 W HA -0.033 4.627 4.660 -0.000 0.000 0.286 61 W C 2.101 178.583 176.519 -0.060 0.000 1.221 61 W CA 0.036 57.356 57.345 -0.041 0.000 1.257 61 W CB -0.655 28.784 29.460 -0.034 0.000 1.120 61 W HN 0.101 nan 8.180 nan 0.000 0.551 62 I N -0.716 119.894 120.570 0.068 0.000 2.286 62 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 62 I C 2.005 178.125 176.117 0.006 0.000 1.104 62 I CA 1.403 62.691 61.300 -0.019 0.000 1.397 62 I CB -1.583 36.340 38.000 -0.127 0.000 1.072 62 I HN 0.110 nan 8.210 nan 0.000 0.417 63 H N 0.607 119.720 119.070 0.072 0.000 2.352 63 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 63 H C 2.278 177.641 175.328 0.059 0.000 1.097 63 H CA 1.388 57.466 56.048 0.050 0.000 1.311 63 H CB -0.009 29.772 29.762 0.032 0.000 1.377 63 H HN 0.410 nan 8.280 nan 0.000 0.504 64 Q N 0.202 120.120 119.800 0.198 0.000 2.119 64 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 64 Q C 2.602 178.663 176.000 0.101 0.000 0.972 64 Q CA 0.976 56.864 55.803 0.141 0.000 0.847 64 Q CB 0.019 28.850 28.738 0.156 0.000 0.903 64 Q HN 0.502 nan 8.270 nan 0.000 0.433 65 A N 0.935 123.813 122.820 0.096 0.000 1.930 65 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 65 A C 2.249 179.870 177.584 0.061 0.000 1.175 65 A CA 1.383 53.458 52.037 0.064 0.000 0.627 65 A CB -0.591 18.441 19.000 0.054 0.000 0.815 65 A HN 0.377 nan 8.150 nan 0.000 0.443 66 A N -0.068 122.798 122.820 0.076 0.000 1.930 66 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 66 A C 1.735 179.355 177.584 0.061 0.000 1.175 66 A CA 1.667 53.746 52.037 0.071 0.000 0.627 66 A CB -0.387 18.667 19.000 0.091 0.000 0.815 66 A HN 0.452 nan 8.150 nan 0.000 0.443 67 D N 0.151 120.591 120.400 0.068 0.000 2.123 67 D HA 0.007 4.647 4.640 -0.000 0.000 0.200 67 D C 1.992 178.316 176.300 0.041 0.000 0.976 67 D CA 1.498 55.529 54.000 0.052 0.000 0.831 67 D CB -0.303 40.530 40.800 0.055 0.000 0.974 67 D HN 0.416 nan 8.370 nan 0.000 0.469 68 A N 0.310 123.156 122.820 0.043 0.000 2.238 68 A HA 0.420 4.740 4.320 -0.000 0.000 0.208 68 A C 1.263 178.865 177.584 0.029 0.000 1.177 68 A CA 0.964 53.021 52.037 0.033 0.000 0.804 68 A CB -0.202 18.817 19.000 0.032 0.000 0.823 68 A HN 0.218 nan 8.150 nan 0.000 0.482 69 A N -0.225 122.615 122.820 0.033 0.000 2.687 69 A HA -0.187 4.133 4.320 -0.000 0.000 0.299 69 A C -0.047 177.554 177.584 0.028 0.000 1.497 69 A CA 1.272 53.327 52.037 0.031 0.000 0.751 69 A CB -2.238 16.779 19.000 0.027 0.000 1.048 69 A HN 0.674 nan 8.150 nan 0.000 0.464 70 E N -0.092 120.125 120.200 0.028 0.000 2.204 70 E HA 0.505 4.855 4.350 -0.000 0.000 0.276 70 E C -2.495 174.120 176.600 0.025 0.000 0.974 70 E CA -2.323 54.090 56.400 0.023 0.000 0.815 70 E CB 0.985 30.695 29.700 0.016 0.000 1.119 70 E HN 0.338 nan 8.360 nan 0.000 0.393 71 P HA 0.011 nan 4.420 nan 0.000 0.269 71 P C -1.038 176.275 177.300 0.022 0.000 1.215 71 P CA -0.112 63.005 63.100 0.029 0.000 0.780 71 P CB 0.567 32.289 31.700 0.036 0.000 0.898 72 V N 3.741 123.668 119.914 0.022 0.000 2.577 72 V HA 0.358 4.478 4.120 -0.000 0.000 0.303 72 V C 0.032 176.132 176.094 0.010 0.000 1.042 72 V CA -0.410 61.900 62.300 0.016 0.000 0.872 72 V CB 1.639 33.472 31.823 0.017 0.000 0.998 72 V HN 0.361 nan 8.190 nan 0.000 0.423 73 I N 5.897 126.478 120.570 0.019 0.000 2.307 73 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 73 I C -0.709 175.425 176.117 0.028 0.000 1.021 73 I CA -0.415 60.895 61.300 0.017 0.000 1.224 73 I CB 1.397 39.433 38.000 0.060 0.000 1.376 73 I HN 0.393 nan 8.210 nan 0.000 0.470 74 L N 7.812 129.023 121.223 -0.021 0.000 2.333 74 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 74 L C -0.712 176.101 176.870 -0.094 0.000 1.004 74 L CA -0.107 54.720 54.840 -0.021 0.000 0.820 74 L CB 1.422 43.466 42.059 -0.026 0.000 1.247 74 L HN 0.444 nan 8.230 nan 0.000 0.416 75 N N 3.765 122.439 118.700 -0.043 0.000 2.626 75 N HA 0.410 5.150 4.740 -0.000 0.000 0.242 75 N C 0.209 175.676 175.510 -0.071 0.000 1.005 75 N CA 0.228 53.201 53.050 -0.128 0.000 0.905 75 N CB 1.805 40.289 38.487 -0.006 0.000 1.128 75 N HN 0.787 nan 8.380 nan 0.000 0.512 76 A N 2.077 124.823 122.820 -0.124 0.000 2.208 76 A HA 0.374 4.694 4.320 -0.000 0.000 0.209 76 A C 1.386 178.949 177.584 -0.035 0.000 1.161 76 A CA 0.837 52.838 52.037 -0.059 0.000 0.782 76 A CB -0.694 18.265 19.000 -0.068 0.000 0.816 76 A HN 0.885 nan 8.150 nan 0.000 0.477 77 G N -0.797 107.981 108.800 -0.037 0.000 2.556 77 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.283 77 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.283 77 G C 1.324 176.254 174.900 0.049 0.000 1.177 77 G CA 0.359 45.480 45.100 0.035 0.000 0.978 77 G HN 1.275 nan 8.290 nan 0.000 0.554 78 G N -0.213 108.644 108.800 0.096 0.000 2.471 78 G HA2 0.209 4.168 3.960 -0.000 0.000 0.219 78 G HA3 0.209 4.168 3.960 -0.000 0.000 0.219 78 G C 1.793 176.752 174.900 0.099 0.000 1.125 78 G CA 1.165 46.366 45.100 0.169 0.000 0.775 78 G HN 0.730 nan 8.290 nan 0.000 0.548 79 L N 0.888 122.127 121.223 0.026 0.000 2.551 79 L HA -0.015 4.325 4.340 -0.000 0.000 0.228 79 L C 2.798 179.653 176.870 -0.025 0.000 1.153 79 L CA 0.710 55.557 54.840 0.011 0.000 0.851 79 L CB -0.467 41.589 42.059 -0.005 0.000 0.959 79 L HN 0.134 nan 8.230 nan 0.000 0.451 80 T N -1.736 112.727 114.554 -0.150 0.000 2.788 80 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 80 T C 1.518 176.108 174.700 -0.182 0.000 1.044 80 T CA 1.169 63.129 62.100 -0.234 0.000 1.139 80 T CB -0.218 68.431 68.868 -0.366 0.000 0.867 80 T HN 0.443 nan 8.240 nan 0.000 0.454 81 H N 0.244 119.423 119.070 0.181 0.000 2.575 81 H HA 0.245 4.801 4.556 -0.000 0.000 0.267 81 H C 2.145 177.712 175.328 0.398 0.000 0.966 81 H CA 1.311 57.485 56.048 0.210 0.000 1.165 81 H CB 0.137 30.031 29.762 0.221 0.000 1.433 81 H HN 0.549 nan 8.280 nan 0.000 0.544 82 T N -3.396 111.388 114.554 0.384 0.000 2.980 82 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 82 T C 0.924 175.638 174.700 0.023 0.000 0.962 82 T CA -0.205 62.051 62.100 0.260 0.000 0.932 82 T CB 0.149 69.108 68.868 0.152 0.000 1.188 82 T HN 0.039 nan 8.240 nan 0.000 0.500 83 S N 1.230 116.910 115.700 -0.033 0.000 2.420 83 S HA 0.497 4.967 4.470 -0.000 0.000 0.313 83 S C 1.042 175.463 174.600 -0.299 0.000 1.079 83 S CA -0.634 57.480 58.200 -0.144 0.000 1.104 83 S CB 0.836 63.996 63.200 -0.066 0.000 0.969 83 S HN 0.219 nan 8.310 nan 0.000 0.471 84 V N 5.728 125.405 119.914 -0.395 0.000 2.591 84 V HA -0.029 4.091 4.120 -0.000 0.000 0.249 84 V C 2.667 178.667 176.094 -0.156 0.000 1.053 84 V CA 1.828 63.914 62.300 -0.356 0.000 1.068 84 V CB -1.121 30.503 31.823 -0.331 0.000 0.689 84 V HN 0.920 nan 8.190 nan 0.000 0.462 85 A N 0.188 122.938 122.820 -0.117 0.000 1.917 85 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 85 A C 2.169 179.724 177.584 -0.048 0.000 1.182 85 A CA 2.276 54.277 52.037 -0.061 0.000 0.633 85 A CB -0.583 18.386 19.000 -0.051 0.000 0.819 85 A HN 0.441 nan 8.150 nan 0.000 0.448 86 L N -0.295 120.890 121.223 -0.063 0.000 2.093 86 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 86 L C 2.461 179.312 176.870 -0.032 0.000 1.085 86 L CA 2.179 56.987 54.840 -0.052 0.000 0.755 86 L CB -0.626 41.404 42.059 -0.048 0.000 0.904 86 L HN 0.497 nan 8.230 nan 0.000 0.435 87 R N -0.490 119.992 120.500 -0.029 0.000 2.080 87 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 87 R C 1.832 178.138 176.300 0.011 0.000 1.137 87 R CA 2.038 58.141 56.100 0.006 0.000 0.943 87 R CB -0.425 29.891 30.300 0.027 0.000 0.846 87 R HN 0.366 nan 8.270 nan 0.000 0.431 88 D N 0.274 120.674 120.400 0.001 0.000 2.149 88 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 88 D C 1.708 178.031 176.300 0.039 0.000 0.990 88 D CA 1.510 55.521 54.000 0.020 0.000 0.839 88 D CB -0.224 40.583 40.800 0.013 0.000 0.948 88 D HN 0.427 nan 8.370 nan 0.000 0.460 89 A N 0.143 122.982 122.820 0.033 0.000 1.898 89 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 89 A C 2.428 180.028 177.584 0.026 0.000 1.181 89 A CA 1.136 53.198 52.037 0.043 0.000 0.620 89 A CB -0.772 18.187 19.000 -0.068 0.000 0.819 89 A HN 0.360 nan 8.150 nan 0.000 0.442 90 C N -0.761 118.544 119.300 0.008 0.000 2.448 90 C HA 0.209 4.669 4.460 -0.000 0.000 0.280 90 C C 3.100 178.107 174.990 0.027 0.000 1.398 90 C CA 0.306 59.332 59.018 0.013 0.000 1.774 90 C CB -1.350 26.393 27.740 0.005 0.000 1.888 90 C HN 0.685 nan 8.230 nan 0.000 0.519 91 A N 0.496 123.336 122.820 0.033 0.000 2.067 91 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 91 A C 2.073 179.681 177.584 0.041 0.000 1.158 91 A CA 1.181 53.240 52.037 0.037 0.000 0.661 91 A CB -0.451 18.571 19.000 0.037 0.000 0.801 91 A HN 0.686 nan 8.150 nan 0.000 0.452 92 E N -0.360 119.871 120.200 0.051 0.000 2.204 92 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 92 E C -0.214 176.417 176.600 0.051 0.000 0.989 92 E CA -0.074 56.360 56.400 0.057 0.000 0.824 92 E CB -0.201 29.550 29.700 0.085 0.000 0.756 92 E HN 0.592 nan 8.360 nan 0.000 0.477 93 L N 1.759 123.010 121.223 0.046 0.000 2.534 93 L HA -0.056 4.284 4.340 -0.000 0.000 0.271 93 L C 1.658 178.550 176.870 0.038 0.000 1.178 93 L CA -0.253 54.612 54.840 0.042 0.000 0.907 93 L CB 0.715 42.795 42.059 0.035 0.000 1.164 93 L HN 0.097 nan 8.230 nan 0.000 0.482 94 S N 1.848 117.571 115.700 0.037 0.000 2.421 94 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 94 S C 0.931 175.554 174.600 0.037 0.000 1.035 94 S CA 0.126 58.347 58.200 0.035 0.000 0.953 94 S CB 0.146 63.366 63.200 0.033 0.000 0.810 94 S HN 0.650 nan 8.310 nan 0.000 0.497 95 A N 2.916 125.758 122.820 0.037 0.000 2.332 95 A HA 0.657 4.977 4.320 -0.000 0.000 0.258 95 A C -2.516 175.093 177.584 0.042 0.000 1.087 95 A CA -1.656 50.405 52.037 0.039 0.000 0.802 95 A CB -0.555 18.467 19.000 0.036 0.000 1.042 95 A HN 0.297 nan 8.150 nan 0.000 0.489 96 P HA 0.281 nan 4.420 nan 0.000 0.267 96 P C -0.938 176.382 177.300 0.033 0.000 1.200 96 P CA 0.063 63.196 63.100 0.056 0.000 0.772 96 P CB 0.341 32.105 31.700 0.106 0.000 0.855 97 L N 3.835 125.063 121.223 0.008 0.000 2.376 97 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 97 L C -1.363 175.476 176.870 -0.052 0.000 0.987 97 L CA -0.322 54.511 54.840 -0.012 0.000 0.828 97 L CB 0.930 42.986 42.059 -0.006 0.000 1.249 97 L HN 0.126 nan 8.230 nan 0.000 0.409 98 I N 4.079 124.611 120.570 -0.064 0.000 2.355 98 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 98 I C 0.154 176.207 176.117 -0.107 0.000 0.999 98 I CA -0.364 60.869 61.300 -0.112 0.000 1.163 98 I CB 1.316 39.237 38.000 -0.131 0.000 1.316 98 I HN 0.727 nan 8.210 nan 0.000 0.454 99 E N 5.605 125.740 120.200 -0.109 0.000 2.289 99 E HA 0.474 4.824 4.350 -0.000 0.000 0.278 99 E C -1.411 175.085 176.600 -0.173 0.000 1.032 99 E CA -0.331 55.994 56.400 -0.126 0.000 0.854 99 E CB 1.385 31.048 29.700 -0.062 0.000 1.046 99 E HN 0.402 nan 8.360 nan 0.000 0.409 100 V N 5.565 125.298 119.914 -0.302 0.000 2.588 100 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 100 V C -0.744 175.040 176.094 -0.516 0.000 1.042 100 V CA -0.774 61.306 62.300 -0.368 0.000 0.877 100 V CB 1.872 33.363 31.823 -0.552 0.000 0.996 100 V HN 0.707 nan 8.190 nan 0.000 0.425 101 H N 4.458 123.424 119.070 -0.173 0.000 2.589 101 H HA 0.482 5.038 4.556 -0.000 0.000 0.351 101 H C 0.557 175.824 175.328 -0.102 0.000 1.074 101 H CA -0.482 55.500 56.048 -0.111 0.000 1.203 101 H CB 2.767 32.480 29.762 -0.080 0.000 1.558 101 H HN 0.487 nan 8.280 nan 0.000 0.522 102 I N 1.300 121.897 120.570 0.045 0.000 2.193 102 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 102 I C 1.327 177.473 176.117 0.049 0.000 1.084 102 I CA 0.962 62.289 61.300 0.044 0.000 1.365 102 I CB 0.102 38.163 38.000 0.101 0.000 1.064 102 I HN 0.435 nan 8.210 nan 0.000 0.410 103 S N 0.620 116.354 115.700 0.057 0.000 2.652 103 S HA 0.182 4.652 4.470 -0.000 0.000 0.270 103 S C 0.137 174.743 174.600 0.011 0.000 1.243 103 S CA -0.771 57.447 58.200 0.031 0.000 0.999 103 S CB 0.985 64.199 63.200 0.024 0.000 0.973 103 S HN 0.185 nan 8.310 nan 0.000 0.544 104 N N 1.151 119.848 118.700 -0.005 0.000 2.400 104 N HA 0.030 4.770 4.740 -0.000 0.000 0.267 104 N C 0.672 176.131 175.510 -0.084 0.000 1.208 104 N CA -0.053 52.987 53.050 -0.018 0.000 0.951 104 N CB 0.521 39.014 38.487 0.010 0.000 1.227 104 N HN 0.553 nan 8.380 nan 0.000 0.488 105 V N 4.645 124.441 119.914 -0.198 0.000 3.078 105 V HA -0.112 4.008 4.120 -0.000 0.000 0.265 105 V C 1.246 177.086 176.094 -0.423 0.000 1.122 105 V CA 1.376 63.462 62.300 -0.356 0.000 1.141 105 V CB -0.706 30.769 31.823 -0.579 0.000 0.735 105 V HN 0.691 nan 8.190 nan 0.000 0.498 106 H N -0.882 118.111 119.070 -0.128 0.000 2.551 106 H HA 0.356 4.912 4.556 -0.000 0.000 0.271 106 H C 1.758 177.026 175.328 -0.100 0.000 0.984 106 H CA 0.806 56.786 56.048 -0.114 0.000 1.164 106 H CB 0.406 30.116 29.762 -0.087 0.000 1.437 106 H HN 0.506 nan 8.280 nan 0.000 0.550 107 A N 0.690 123.502 122.820 -0.013 0.000 2.423 107 A HA 0.211 4.531 4.320 -0.000 0.000 0.246 107 A C 1.368 178.913 177.584 -0.064 0.000 1.278 107 A CA -0.260 51.761 52.037 -0.026 0.000 0.903 107 A CB 0.293 19.284 19.000 -0.014 0.000 0.997 107 A HN 0.161 nan 8.150 nan 0.000 0.510 108 R N -0.291 120.140 120.500 -0.115 0.000 2.769 108 R HA 0.467 4.807 4.340 -0.000 0.000 0.117 108 R C -0.620 175.560 176.300 -0.200 0.000 1.152 108 R CA -0.788 55.222 56.100 -0.151 0.000 0.887 108 R CB -0.141 30.048 30.300 -0.184 0.000 1.099 108 R HN 0.219 nan 8.270 nan 0.000 0.398 109 E N 1.407 121.410 120.200 -0.329 0.000 2.392 109 E HA -0.003 4.347 4.350 -0.000 0.000 0.259 109 E C 0.673 177.003 176.600 -0.450 0.000 1.108 109 E CA -0.059 56.095 56.400 -0.410 0.000 0.916 109 E CB 0.591 29.891 29.700 -0.666 0.000 0.989 109 E HN 0.301 nan 8.360 nan 0.000 0.432 110 E N 1.016 121.054 120.200 -0.270 0.000 2.106 110 E HA -0.137 4.212 4.350 -0.000 0.000 0.192 110 E C 1.758 178.262 176.600 -0.159 0.000 0.984 110 E CA 0.820 57.128 56.400 -0.155 0.000 0.806 110 E CB -0.178 29.501 29.700 -0.035 0.000 0.750 110 E HN 0.627 nan 8.360 nan 0.000 0.458 111 F N 0.200 120.091 119.950 -0.097 0.000 2.451 111 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 111 F C 1.828 177.468 175.800 -0.266 0.000 1.101 111 F CA 0.555 58.486 58.000 -0.116 0.000 1.436 111 F CB -0.461 38.487 39.000 -0.085 0.000 1.074 111 F HN -0.179 nan 8.300 nan 0.000 0.553 112 R N 0.609 120.633 120.500 -0.793 0.000 2.307 112 R HA 0.131 4.471 4.340 -0.000 0.000 0.199 112 R C 1.550 177.578 176.300 -0.454 0.000 1.000 112 R CA 0.297 55.856 56.100 -0.900 0.000 1.023 112 R CB -0.234 29.574 30.300 -0.820 0.000 0.908 112 R HN 0.355 nan 8.270 nan 0.000 0.473 113 R N -0.039 120.307 120.500 -0.256 0.000 2.310 113 R HA 0.019 4.359 4.340 -0.000 0.000 0.202 113 R C -0.072 176.257 176.300 0.049 0.000 0.933 113 R CA 0.157 56.199 56.100 -0.097 0.000 1.054 113 R CB -0.019 30.296 30.300 0.025 0.000 0.985 113 R HN 0.147 nan 8.270 nan 0.000 0.489 114 H N -0.205 118.842 119.070 -0.038 0.000 2.489 114 H HA 0.343 4.899 4.556 -0.000 0.000 0.343 114 H C -1.230 174.131 175.328 0.056 0.000 1.086 114 H CA -0.710 55.326 56.048 -0.021 0.000 1.198 114 H CB 1.651 31.368 29.762 -0.075 0.000 1.490 114 H HN -0.143 nan 8.280 nan 0.000 0.504 115 S N 4.210 119.524 115.700 -0.645 0.000 2.532 115 S HA 0.206 4.676 4.470 -0.000 0.000 0.299 115 S C -0.178 174.031 174.600 -0.651 0.000 1.105 115 S CA -0.613 57.293 58.200 -0.491 0.000 1.018 115 S CB 0.473 63.579 63.200 -0.156 0.000 1.021 115 S HN 0.673 nan 8.310 nan 0.000 0.483 116 Y N 3.555 123.649 120.300 -0.345 0.000 2.457 116 Y HA 0.188 4.738 4.550 -0.000 0.000 0.292 116 Y C 1.698 177.555 175.900 -0.072 0.000 1.125 116 Y CA 0.811 58.828 58.100 -0.137 0.000 1.254 116 Y CB -0.038 38.400 38.460 -0.037 0.000 1.012 116 Y HN 0.588 nan 8.280 nan 0.000 0.555 117 L N -1.927 119.327 121.223 0.051 0.000 2.127 117 L HA -0.116 4.224 4.340 -0.000 0.000 0.203 117 L C 2.356 179.234 176.870 0.012 0.000 1.080 117 L CA 0.698 55.556 54.840 0.030 0.000 0.768 117 L CB -0.624 41.438 42.059 0.005 0.000 0.924 117 L HN 0.001 nan 8.230 nan 0.000 0.444 118 S N 0.560 116.256 115.700 -0.006 0.000 2.368 118 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 118 S C -0.336 174.267 174.600 0.005 0.000 1.044 118 S CA 1.917 60.116 58.200 -0.002 0.000 1.062 118 S CB -1.327 61.871 63.200 -0.003 0.000 0.931 118 S HN 0.296 nan 8.310 nan 0.000 0.440 119 P HA -0.066 nan 4.420 nan 0.000 0.215 119 P C 1.518 178.834 177.300 0.027 0.000 1.153 119 P CA 0.977 64.094 63.100 0.027 0.000 0.853 119 P CB -0.252 31.476 31.700 0.047 0.000 0.788 120 I N -4.958 115.630 120.570 0.030 0.000 3.603 120 I HA 0.281 4.451 4.170 -0.000 0.000 0.297 120 I C 1.016 177.141 176.117 0.014 0.000 1.269 120 I CA -0.218 61.099 61.300 0.028 0.000 1.361 120 I CB -0.678 37.344 38.000 0.037 0.000 1.063 120 I HN -0.251 nan 8.210 nan 0.000 0.448 121 A N 1.361 124.182 122.820 0.002 0.000 2.366 121 A HA 0.356 4.676 4.320 -0.000 0.000 0.249 121 A C 1.372 178.940 177.584 -0.027 0.000 1.084 121 A CA 0.376 52.403 52.037 -0.016 0.000 0.794 121 A CB 0.107 19.089 19.000 -0.030 0.000 1.034 121 A HN 0.350 nan 8.150 nan 0.000 0.491 122 T N 0.466 114.993 114.554 -0.046 0.000 2.770 122 T HA 0.312 4.662 4.350 -0.000 0.000 0.263 122 T C 0.960 175.588 174.700 -0.121 0.000 1.039 122 T CA 1.379 63.442 62.100 -0.063 0.000 1.142 122 T CB -0.200 68.632 68.868 -0.061 0.000 0.868 122 T HN 1.266 nan 8.240 nan 0.000 0.435 123 G N -0.324 108.375 108.800 -0.168 0.000 2.660 123 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 123 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 123 G C -2.103 172.712 174.900 -0.142 0.000 1.432 123 G CA -0.596 44.392 45.100 -0.187 0.000 0.807 123 G HN 0.120 nan 8.290 nan 0.000 0.485 124 V N 0.797 120.649 119.914 -0.104 0.000 2.577 124 V HA 0.508 4.628 4.120 -0.000 0.000 0.303 124 V C -0.464 175.600 176.094 -0.050 0.000 1.042 124 V CA -0.514 61.754 62.300 -0.054 0.000 0.872 124 V CB 1.508 33.336 31.823 0.009 0.000 0.998 124 V HN 0.639 nan 8.190 nan 0.000 0.423 125 I N 4.846 125.380 120.570 -0.061 0.000 2.378 125 I HA 0.634 4.804 4.170 -0.000 0.000 0.291 125 I C -0.717 175.392 176.117 -0.013 0.000 0.992 125 I CA -0.771 60.497 61.300 -0.054 0.000 1.154 125 I CB 1.943 39.885 38.000 -0.097 0.000 1.315 125 I HN 0.275 nan 8.210 nan 0.000 0.448 126 V N 4.631 124.555 119.914 0.018 0.000 2.709 126 V HA 0.613 4.733 4.120 -0.000 0.000 0.308 126 V C 0.685 176.795 176.094 0.027 0.000 1.062 126 V CA -0.057 62.270 62.300 0.045 0.000 0.901 126 V CB 1.671 33.528 31.823 0.056 0.000 1.003 126 V HN 1.016 nan 8.190 nan 0.000 0.425 127 G N 3.980 112.794 108.800 0.023 0.000 2.148 127 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 127 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 127 G C 0.340 175.248 174.900 0.014 0.000 0.981 127 G CA 0.463 45.574 45.100 0.019 0.000 0.670 127 G HN 0.672 nan 8.290 nan 0.000 0.528 128 L N 0.469 121.695 121.223 0.005 0.000 2.741 128 L HA 0.447 4.787 4.340 -0.000 0.000 0.237 128 L C 1.870 178.750 176.870 0.016 0.000 1.178 128 L CA 0.204 55.048 54.840 0.006 0.000 0.973 128 L CB -0.471 41.587 42.059 -0.003 0.000 1.255 128 L HN 0.868 nan 8.230 nan 0.000 0.498 129 G N 1.001 109.816 108.800 0.025 0.000 2.564 129 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.273 129 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.273 129 G C 0.572 175.525 174.900 0.087 0.000 1.242 129 G CA 0.250 45.381 45.100 0.051 0.000 0.951 129 G HN 0.083 nan 8.290 nan 0.000 0.564 130 I N 0.705 121.347 120.570 0.121 0.000 2.264 130 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 130 I C 2.887 179.124 176.117 0.200 0.000 1.111 130 I CA 2.496 63.913 61.300 0.195 0.000 1.382 130 I CB -0.276 37.788 38.000 0.107 0.000 1.060 130 I HN 0.618 nan 8.210 nan 0.000 0.418 131 Q N 0.209 120.071 119.800 0.104 0.000 2.364 131 Q HA -0.154 4.186 4.340 -0.000 0.000 0.209 131 Q C 2.252 178.288 176.000 0.061 0.000 0.977 131 Q CA 1.149 56.998 55.803 0.077 0.000 0.885 131 Q CB -0.273 28.492 28.738 0.046 0.000 0.941 131 Q HN 0.638 nan 8.270 nan 0.000 0.464 132 G N -0.331 108.482 108.800 0.022 0.000 2.442 132 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 132 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 132 G C 0.832 175.666 174.900 -0.110 0.000 1.141 132 G CA 0.794 45.847 45.100 -0.077 0.000 0.763 132 G HN 0.407 nan 8.290 nan 0.000 0.554 133 Y N 0.509 120.803 120.300 -0.010 0.000 2.200 133 Y HA 0.012 4.562 4.550 -0.000 0.000 0.290 133 Y C 2.799 178.694 175.900 -0.009 0.000 1.137 133 Y CA 0.898 58.988 58.100 -0.016 0.000 1.163 133 Y CB -0.222 38.224 38.460 -0.022 0.000 0.988 133 Y HN 0.078 nan 8.280 nan 0.000 0.518 134 L N -0.747 120.569 121.223 0.157 0.000 2.093 134 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 134 L C 2.081 178.991 176.870 0.067 0.000 1.085 134 L CA 1.046 55.940 54.840 0.090 0.000 0.755 134 L CB -0.674 41.425 42.059 0.067 0.000 0.904 134 L HN 0.261 nan 8.230 nan 0.000 0.435 135 L N -0.205 121.050 121.223 0.053 0.000 2.217 135 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 135 L C 2.848 179.751 176.870 0.055 0.000 1.107 135 L CA 0.806 55.673 54.840 0.046 0.000 0.783 135 L CB -0.660 41.415 42.059 0.026 0.000 0.919 135 L HN 0.222 nan 8.230 nan 0.000 0.442 136 A N 0.141 122.980 122.820 0.032 0.000 1.930 136 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 136 A C 2.242 179.878 177.584 0.086 0.000 1.175 136 A CA 1.119 53.173 52.037 0.028 0.000 0.627 136 A CB -0.512 18.473 19.000 -0.024 0.000 0.815 136 A HN 0.331 nan 8.150 nan 0.000 0.443 137 L N -1.179 120.092 121.223 0.080 0.000 2.083 137 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 137 L C 2.754 179.672 176.870 0.080 0.000 1.083 137 L CA 1.599 56.483 54.840 0.074 0.000 0.752 137 L CB -0.336 41.758 42.059 0.057 0.000 0.899 137 L HN 0.406 nan 8.230 nan 0.000 0.433 138 R N -1.025 119.527 120.500 0.088 0.000 2.092 138 R HA -0.222 4.118 4.340 -0.000 0.000 0.231 138 R C 2.411 178.780 176.300 0.115 0.000 1.119 138 R CA 1.383 57.534 56.100 0.085 0.000 0.970 138 R CB -0.316 30.030 30.300 0.077 0.000 0.864 138 R HN 0.308 nan 8.270 nan 0.000 0.440 139 Y N 0.876 121.187 120.300 0.018 0.000 2.181 139 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 139 Y C 1.667 177.567 175.900 -0.001 0.000 1.146 139 Y CA 1.691 59.793 58.100 0.003 0.000 1.164 139 Y CB -0.098 38.316 38.460 -0.078 0.000 0.982 139 Y HN 0.018 nan 8.280 nan 0.000 0.515 140 L N -0.293 120.982 121.223 0.085 0.000 2.109 140 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 140 L C 2.703 179.573 176.870 0.001 0.000 1.086 140 L CA 0.970 55.819 54.840 0.015 0.000 0.760 140 L CB -0.861 41.248 42.059 0.083 0.000 0.910 140 L HN 0.305 nan 8.230 nan 0.000 0.437 141 A N -0.500 122.333 122.820 0.022 0.000 2.119 141 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 141 A C 2.073 179.661 177.584 0.006 0.000 1.153 141 A CA 1.203 53.249 52.037 0.015 0.000 0.692 141 A CB -0.229 18.783 19.000 0.020 0.000 0.799 141 A HN 0.307 nan 8.150 nan 0.000 0.458 142 E N -0.993 119.216 120.200 0.015 0.000 2.474 142 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 142 E C -0.044 176.506 176.600 -0.082 0.000 1.041 142 E CA 0.147 56.541 56.400 -0.009 0.000 0.874 142 E CB -0.005 29.705 29.700 0.017 0.000 0.914 142 E HN 0.737 nan 8.360 nan 0.000 0.498 143 H N 0.000 118.940 119.070 -0.217 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.925 56.048 -0.205 0.000 1.023 143 H CB 0.000 29.567 29.762 -0.326 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496