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 2wuq_1_A DATA FIRST_RESID 3 DATA SEQUENCE NSESLLRELR DALHEGGLTG SFLVRDLYTG EELGIDPDTE LPTASLVKLP DATA SEQUENCE LALATLERIR LGEVDGAQQI EVAPGRITTP GPTGLSRFRH PARVAVDDLL DATA SEQUENCE YLSTSVSDGT ASDALFEITP PAQVEQMVRE WGFRDLTVRH SMREXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXHRVPQL DVARANTGTA RAFVDLLEAL DATA SEQUENCE WAPVLTGPXX XXXXXALPPE PAARLRELMA ANLLRHRLAP DFASDAATWS DATA SEQUENCE SKTGTLLNLR HEVGVVEHAD GQVFAVAVLT ESQVPADSQP GAEALMAQVA DATA SEQUENCE RRLRDRLREW HHHH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.479 175.510 -0.052 0.000 1.280 3 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 3 N CB 0.000 38.420 38.487 -0.111 0.000 1.341 4 S N 0.171 115.828 115.700 -0.073 0.000 2.650 4 S HA 0.204 4.674 4.470 -0.001 0.000 0.240 4 S C 0.234 174.803 174.600 -0.051 0.000 1.007 4 S CA -0.157 58.005 58.200 -0.062 0.000 0.984 4 S CB 0.580 63.730 63.200 -0.084 0.000 0.910 4 S HN 0.321 nan 8.310 nan 0.000 0.509 5 E N 1.870 122.043 120.200 -0.045 0.000 2.085 5 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 5 E C 2.084 178.663 176.600 -0.035 0.000 0.994 5 E CA 1.349 57.726 56.400 -0.038 0.000 0.801 5 E CB -0.350 29.332 29.700 -0.031 0.000 0.743 5 E HN 0.380 nan 8.360 nan 0.000 0.453 6 S N -0.124 115.559 115.700 -0.029 0.000 2.356 6 S HA -0.142 4.328 4.470 -0.001 0.000 0.223 6 S C 1.868 176.448 174.600 -0.033 0.000 1.032 6 S CA 1.035 59.220 58.200 -0.026 0.000 1.005 6 S CB -0.300 62.889 63.200 -0.017 0.000 0.867 6 S HN 0.240 nan 8.310 nan 0.000 0.449 7 L N 1.813 123.015 121.223 -0.035 0.000 2.012 7 L HA -0.005 4.334 4.340 -0.001 0.000 0.210 7 L C 2.180 179.016 176.870 -0.058 0.000 1.073 7 L CA 1.820 56.633 54.840 -0.044 0.000 0.748 7 L CB -0.800 41.233 42.059 -0.043 0.000 0.891 7 L HN 0.427 nan 8.230 nan 0.000 0.431 8 L N -0.982 120.206 121.223 -0.058 0.000 2.046 8 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 8 L C 2.779 179.611 176.870 -0.064 0.000 1.077 8 L CA 1.349 56.149 54.840 -0.066 0.000 0.747 8 L CB -0.615 41.410 42.059 -0.055 0.000 0.896 8 L HN 0.247 nan 8.230 nan 0.000 0.432 9 R N -0.017 120.453 120.500 -0.050 0.000 2.081 9 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 9 R C 2.240 178.511 176.300 -0.048 0.000 1.131 9 R CA 1.609 57.681 56.100 -0.046 0.000 0.960 9 R CB -0.321 29.956 30.300 -0.038 0.000 0.856 9 R HN 0.426 nan 8.270 nan 0.000 0.436 10 E N 1.047 121.218 120.200 -0.047 0.000 2.085 10 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 10 E C 1.953 178.517 176.600 -0.060 0.000 0.994 10 E CA 1.033 57.406 56.400 -0.045 0.000 0.801 10 E CB 0.025 29.700 29.700 -0.042 0.000 0.743 10 E HN 0.281 nan 8.360 nan 0.000 0.453 11 L N -0.023 121.148 121.223 -0.086 0.000 2.072 11 L HA -0.087 4.253 4.340 -0.001 0.000 0.205 11 L C 2.775 179.567 176.870 -0.130 0.000 1.079 11 L CA 0.915 55.677 54.840 -0.130 0.000 0.752 11 L CB -0.360 41.589 42.059 -0.184 0.000 0.906 11 L HN 0.078 nan 8.230 nan 0.000 0.436 12 R N 0.165 120.604 120.500 -0.103 0.000 2.091 12 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 12 R C 1.916 178.209 176.300 -0.012 0.000 1.136 12 R CA 1.654 57.717 56.100 -0.063 0.000 0.959 12 R CB -0.442 29.828 30.300 -0.049 0.000 0.856 12 R HN 0.353 nan 8.270 nan 0.000 0.437 13 D N 0.575 120.966 120.400 -0.015 0.000 2.116 13 D HA -0.176 4.464 4.640 -0.001 0.000 0.193 13 D C 1.841 178.168 176.300 0.046 0.000 0.998 13 D CA 1.725 55.738 54.000 0.021 0.000 0.836 13 D CB -0.331 40.468 40.800 -0.001 0.000 0.951 13 D HN 0.279 nan 8.370 nan 0.000 0.449 14 A N 0.554 123.374 122.820 -0.000 0.000 1.902 14 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 14 A C 2.451 180.036 177.584 0.003 0.000 1.181 14 A CA 0.964 52.996 52.037 -0.008 0.000 0.623 14 A CB -0.773 18.204 19.000 -0.038 0.000 0.818 14 A HN 0.205 nan 8.150 nan 0.000 0.443 15 L N -1.727 119.492 121.223 -0.006 0.000 2.017 15 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 15 L C 2.663 179.565 176.870 0.054 0.000 1.073 15 L CA 1.866 56.715 54.840 0.016 0.000 0.745 15 L CB -0.703 41.351 42.059 -0.008 0.000 0.894 15 L HN 0.652 nan 8.230 nan 0.000 0.432 16 H N 0.169 119.235 119.070 -0.007 0.000 2.319 16 H HA -0.184 4.371 4.556 -0.001 0.000 0.299 16 H C 2.178 177.509 175.328 0.005 0.000 1.092 16 H CA 1.816 57.866 56.048 0.004 0.000 1.302 16 H CB 0.180 29.941 29.762 -0.002 0.000 1.373 16 H HN 0.166 nan 8.280 nan 0.000 0.497 17 E N -0.343 119.858 120.200 0.000 0.000 2.153 17 E HA -0.074 4.276 4.350 -0.001 0.000 0.194 17 E C 2.277 178.834 176.600 -0.073 0.000 0.988 17 E CA 1.077 57.448 56.400 -0.048 0.000 0.811 17 E CB -0.657 29.055 29.700 0.020 0.000 0.746 17 E HN 0.667 nan 8.360 nan 0.000 0.466 18 G N -0.228 108.547 108.800 -0.043 0.000 2.920 18 G HA2 0.166 4.126 3.960 -0.001 0.000 0.208 18 G HA3 0.166 4.126 3.960 -0.001 0.000 0.208 18 G C 1.011 175.890 174.900 -0.035 0.000 1.159 18 G CA 0.315 45.399 45.100 -0.027 0.000 0.784 18 G HN 0.365 nan 8.290 nan 0.000 0.535 19 G N -0.430 108.322 108.800 -0.081 0.000 2.198 19 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 19 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 19 G C 0.087 174.980 174.900 -0.011 0.000 1.042 19 G CA 0.289 45.345 45.100 -0.073 0.000 0.791 19 G HN 0.507 nan 8.290 nan 0.000 0.502 20 L N 0.620 121.855 121.223 0.021 0.000 2.346 20 L HA 0.796 5.136 4.340 -0.001 0.000 0.276 20 L C 0.719 177.652 176.870 0.105 0.000 1.006 20 L CA -0.378 54.507 54.840 0.075 0.000 0.817 20 L CB 2.276 44.404 42.059 0.115 0.000 1.272 20 L HN 0.380 nan 8.230 nan 0.000 0.421 21 T N -0.907 113.718 114.554 0.118 0.000 2.916 21 T HA 0.961 5.310 4.350 -0.001 0.000 0.292 21 T C -0.137 174.662 174.700 0.164 0.000 1.064 21 T CA -0.229 61.953 62.100 0.136 0.000 1.011 21 T CB 2.596 71.526 68.868 0.102 0.000 1.152 21 T HN 0.896 nan 8.240 nan 0.000 0.510 22 G N -0.055 108.855 108.800 0.182 0.000 2.399 22 G HA2 0.469 4.429 3.960 -0.001 0.000 0.256 22 G HA3 0.469 4.429 3.960 -0.001 0.000 0.256 22 G C -1.353 173.636 174.900 0.149 0.000 1.236 22 G CA -0.124 45.059 45.100 0.137 0.000 0.914 22 G HN 1.204 nan 8.290 nan 0.000 0.482 23 S N -0.420 115.308 115.700 0.046 0.000 2.733 23 S HA 0.771 5.241 4.470 -0.001 0.000 0.294 23 S C -1.648 172.930 174.600 -0.037 0.000 1.149 23 S CA -0.590 57.644 58.200 0.056 0.000 1.034 23 S CB 0.252 63.440 63.200 -0.019 0.000 1.015 23 S HN 0.525 nan 8.310 nan 0.000 0.486 24 F N 3.874 123.829 119.950 0.009 0.000 2.520 24 F HA 0.778 5.304 4.527 -0.001 0.000 0.322 24 F C -0.397 175.413 175.800 0.017 0.000 1.103 24 F CA -0.928 57.080 58.000 0.014 0.000 0.926 24 F CB 2.031 41.041 39.000 0.018 0.000 1.154 24 F HN 0.436 nan 8.300 nan 0.000 0.453 25 L N 3.822 125.150 121.223 0.175 0.000 2.505 25 L HA 0.735 5.074 4.340 -0.001 0.000 0.266 25 L C -1.734 175.208 176.870 0.119 0.000 0.954 25 L CA -0.479 54.437 54.840 0.127 0.000 0.852 25 L CB 2.067 44.176 42.059 0.083 0.000 1.282 25 L HN 0.347 nan 8.230 nan 0.000 0.403 26 V N 4.961 124.948 119.914 0.123 0.000 2.540 26 V HA 0.671 4.791 4.120 -0.001 0.000 0.302 26 V C -0.427 175.761 176.094 0.156 0.000 1.035 26 V CA -0.619 61.765 62.300 0.140 0.000 0.873 26 V CB 1.866 33.771 31.823 0.137 0.000 0.992 26 V HN 0.784 nan 8.190 nan 0.000 0.428 27 R N 2.550 123.165 120.500 0.192 0.000 2.575 27 R HA 0.358 4.698 4.340 -0.001 0.000 0.293 27 R C -1.112 175.341 176.300 0.255 0.000 0.983 27 R CA -0.644 55.566 56.100 0.183 0.000 0.887 27 R CB 1.651 32.004 30.300 0.088 0.000 1.184 27 R HN 0.796 nan 8.270 nan 0.000 0.445 28 D N 5.318 125.875 120.400 0.262 0.000 2.338 28 D HA 0.025 4.664 4.640 -0.001 0.000 0.255 28 D C 1.072 177.344 176.300 -0.046 0.000 1.237 28 D CA 0.039 54.059 54.000 0.033 0.000 0.883 28 D CB 0.996 41.916 40.800 0.200 0.000 1.087 28 D HN 0.609 nan 8.370 nan 0.000 0.485 29 L N 3.718 124.825 121.223 -0.192 0.000 2.376 29 L HA -0.162 4.178 4.340 -0.001 0.000 0.219 29 L C 1.303 178.008 176.870 -0.275 0.000 1.133 29 L CA 0.555 55.260 54.840 -0.224 0.000 0.816 29 L CB -0.219 41.653 42.059 -0.312 0.000 0.933 29 L HN 0.505 nan 8.230 nan 0.000 0.449 30 Y N -1.030 119.252 120.300 -0.030 0.000 2.262 30 Y HA -0.097 4.453 4.550 -0.000 0.000 0.295 30 Y C 2.815 178.730 175.900 0.026 0.000 1.121 30 Y CA 1.290 59.400 58.100 0.016 0.000 1.144 30 Y CB -0.380 38.109 38.460 0.048 0.000 1.043 30 Y HN -0.077 nan 8.280 nan 0.000 0.528 31 T N -1.823 112.850 114.554 0.198 0.000 3.054 31 T HA 0.173 4.523 4.350 -0.001 0.000 0.259 31 T C 1.678 176.439 174.700 0.102 0.000 1.092 31 T CA 1.102 63.283 62.100 0.134 0.000 1.121 31 T CB -0.593 68.348 68.868 0.121 0.000 0.912 31 T HN 0.624 nan 8.240 nan 0.000 0.489 32 G N 1.341 110.190 108.800 0.081 0.000 2.179 32 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.260 32 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.260 32 G C -0.029 174.902 174.900 0.052 0.000 0.977 32 G CA 0.092 45.224 45.100 0.054 0.000 0.641 32 G HN 0.487 nan 8.290 nan 0.000 0.533 33 E N 1.538 121.780 120.200 0.070 0.000 2.392 33 E HA 0.422 4.771 4.350 -0.001 0.000 0.264 33 E C 0.772 177.402 176.600 0.050 0.000 1.024 33 E CA 0.735 57.145 56.400 0.016 0.000 0.903 33 E CB 0.808 30.504 29.700 -0.007 0.000 0.963 33 E HN 0.871 nan 8.360 nan 0.000 0.432 34 E N 1.220 121.420 120.200 -0.000 0.000 2.413 34 E HA 0.613 4.962 4.350 -0.001 0.000 0.277 34 E C -1.357 175.239 176.600 -0.007 0.000 0.958 34 E CA -0.960 55.460 56.400 0.033 0.000 0.779 34 E CB 1.351 31.075 29.700 0.041 0.000 1.278 34 E HN 0.082 nan 8.360 nan 0.000 0.456 35 L N 0.749 121.984 121.223 0.020 0.000 2.464 35 L HA 0.792 5.132 4.340 -0.001 0.000 0.266 35 L C -0.584 176.307 176.870 0.034 0.000 0.965 35 L CA 0.071 54.910 54.840 -0.002 0.000 0.833 35 L CB 1.941 43.989 42.059 -0.018 0.000 1.296 35 L HN 0.879 nan 8.230 nan 0.000 0.405 36 G N 3.640 112.458 108.800 0.029 0.000 2.708 36 G HA2 0.736 4.695 3.960 -0.001 0.000 0.289 36 G HA3 0.736 4.695 3.960 -0.001 0.000 0.289 36 G C -1.732 173.201 174.900 0.054 0.000 1.416 36 G CA -0.465 44.677 45.100 0.070 0.000 0.829 36 G HN 0.415 nan 8.290 nan 0.000 0.480 37 I N 1.083 121.718 120.570 0.108 0.000 2.468 37 I HA 0.247 4.416 4.170 -0.001 0.000 0.284 37 I C -0.786 175.410 176.117 0.132 0.000 1.038 37 I CA -0.612 60.736 61.300 0.081 0.000 1.083 37 I CB 1.975 39.983 38.000 0.014 0.000 1.223 37 I HN 0.440 nan 8.210 nan 0.000 0.443 38 D N 5.995 126.444 120.400 0.081 0.000 2.704 38 D HA -0.152 4.488 4.640 -0.001 0.000 0.232 38 D C -1.667 174.680 176.300 0.078 0.000 1.183 38 D CA 0.290 54.335 54.000 0.074 0.000 0.647 38 D CB -0.516 40.333 40.800 0.082 0.000 1.013 38 D HN 0.420 nan 8.370 nan 0.000 0.415 39 P HA -0.074 nan 4.420 nan 0.000 0.237 39 P C 0.476 177.801 177.300 0.042 0.000 1.178 39 P CA 0.708 63.846 63.100 0.064 0.000 0.766 39 P CB 0.493 32.229 31.700 0.060 0.000 0.876 40 D N -0.751 119.670 120.400 0.036 0.000 2.402 40 D HA 0.060 4.699 4.640 -0.001 0.000 0.216 40 D C 0.100 176.414 176.300 0.024 0.000 1.128 40 D CA 0.297 54.312 54.000 0.025 0.000 0.833 40 D CB 0.169 40.982 40.800 0.021 0.000 0.971 40 D HN 0.068 nan 8.370 nan 0.000 0.503 41 T N 1.337 115.908 114.554 0.028 0.000 2.761 41 T HA 0.073 4.422 4.350 -0.001 0.000 0.296 41 T C 0.316 175.026 174.700 0.016 0.000 0.934 41 T CA -0.169 61.947 62.100 0.026 0.000 1.091 41 T CB 1.738 70.627 68.868 0.036 0.000 0.896 41 T HN 0.023 nan 8.240 nan 0.000 0.515 42 E N 3.296 123.506 120.200 0.017 0.000 2.290 42 E HA 0.367 4.716 4.350 -0.001 0.000 0.277 42 E C -1.050 175.559 176.600 0.014 0.000 1.035 42 E CA -0.429 55.981 56.400 0.016 0.000 0.873 42 E CB 0.368 30.080 29.700 0.020 0.000 1.029 42 E HN 0.358 nan 8.360 nan 0.000 0.419 43 L N 5.734 126.960 121.223 0.005 0.000 2.350 43 L HA 0.464 4.804 4.340 -0.001 0.000 0.260 43 L C -2.411 174.487 176.870 0.046 0.000 1.015 43 L CA -2.246 52.601 54.840 0.012 0.000 0.821 43 L CB 2.013 44.057 42.059 -0.025 0.000 1.370 43 L HN 0.527 nan 8.230 nan 0.000 0.416 44 P HA 0.119 nan 4.420 nan 0.000 0.268 44 P C 0.289 177.716 177.300 0.212 0.000 1.204 44 P CA -0.191 62.983 63.100 0.124 0.000 0.768 44 P CB 0.520 32.281 31.700 0.103 0.000 0.842 45 T N 0.119 114.784 114.554 0.185 0.000 3.065 45 T HA 0.366 4.715 4.350 -0.001 0.000 0.252 45 T C 1.098 175.933 174.700 0.226 0.000 1.099 45 T CA 0.402 62.633 62.100 0.217 0.000 1.063 45 T CB -0.518 68.489 68.868 0.233 0.000 0.948 45 T HN 0.526 nan 8.240 nan 0.000 0.506 46 A N 1.994 124.904 122.820 0.150 0.000 5.481 46 A HA -0.304 4.016 4.320 -0.001 0.000 0.318 46 A C 1.935 179.559 177.584 0.067 0.000 1.837 46 A CA 1.773 53.858 52.037 0.079 0.000 0.717 46 A CB -1.960 17.029 19.000 -0.018 0.000 1.349 46 A HN 0.633 nan 8.150 nan 0.000 0.388 47 S N 0.083 115.799 115.700 0.027 0.000 2.500 47 S HA 0.018 4.488 4.470 -0.001 0.000 0.239 47 S C 1.635 176.238 174.600 0.006 0.000 0.989 47 S CA 1.363 59.573 58.200 0.016 0.000 0.951 47 S CB -0.537 62.656 63.200 -0.012 0.000 0.759 47 S HN 0.504 nan 8.310 nan 0.000 0.523 48 L N 0.618 121.840 121.223 -0.003 0.000 2.261 48 L HA -0.053 4.287 4.340 -0.001 0.000 0.216 48 L C 2.308 179.239 176.870 0.102 0.000 1.114 48 L CA 0.632 55.437 54.840 -0.059 0.000 0.777 48 L CB -0.672 41.200 42.059 -0.312 0.000 0.910 48 L HN 0.242 nan 8.230 nan 0.000 0.440 49 V N 0.288 120.284 119.914 0.135 0.000 2.867 49 V HA -0.272 3.848 4.120 -0.001 0.000 0.260 49 V C 2.321 178.477 176.094 0.103 0.000 1.099 49 V CA 1.698 64.094 62.300 0.160 0.000 1.122 49 V CB -0.355 31.557 31.823 0.149 0.000 0.708 49 V HN 0.455 nan 8.190 nan 0.000 0.490 50 K N -0.557 119.867 120.400 0.041 0.000 2.280 50 K HA -0.079 4.240 4.320 -0.001 0.000 0.202 50 K C 1.889 178.461 176.600 -0.046 0.000 1.047 50 K CA 1.194 57.452 56.287 -0.047 0.000 0.942 50 K CB -0.144 32.321 32.500 -0.058 0.000 0.739 50 K HN 0.447 nan 8.250 nan 0.000 0.457 51 L N 1.023 122.253 121.223 0.011 0.000 1.988 51 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 51 L C -0.730 176.143 176.870 0.006 0.000 1.071 51 L CA 1.292 56.141 54.840 0.015 0.000 0.744 51 L CB -1.491 40.609 42.059 0.068 0.000 0.893 51 L HN 0.108 nan 8.230 nan 0.000 0.433 52 P HA -0.208 nan 4.420 nan 0.000 0.216 52 P C 1.824 179.143 177.300 0.033 0.000 1.150 52 P CA 1.297 64.417 63.100 0.032 0.000 0.837 52 P CB -0.057 31.671 31.700 0.047 0.000 0.786 53 L N 0.286 121.489 121.223 -0.034 0.000 2.012 53 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 53 L C 2.446 179.243 176.870 -0.122 0.000 1.073 53 L CA 2.306 57.046 54.840 -0.166 0.000 0.748 53 L CB -1.609 40.169 42.059 -0.469 0.000 0.891 53 L HN -0.077 nan 8.230 nan 0.000 0.431 54 A N -0.652 122.110 122.820 -0.097 0.000 1.877 54 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 54 A C 2.254 179.827 177.584 -0.019 0.000 1.186 54 A CA 1.912 53.909 52.037 -0.067 0.000 0.620 54 A CB -1.108 17.854 19.000 -0.063 0.000 0.822 54 A HN 0.500 nan 8.150 nan 0.000 0.443 55 L N -0.083 121.143 121.223 0.004 0.000 2.012 55 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 55 L C 2.707 179.689 176.870 0.187 0.000 1.073 55 L CA 2.397 57.265 54.840 0.047 0.000 0.748 55 L CB -0.964 41.104 42.059 0.015 0.000 0.891 55 L HN 0.364 nan 8.230 nan 0.000 0.431 56 A N -1.724 121.223 122.820 0.211 0.000 1.883 56 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 56 A C 2.263 179.912 177.584 0.110 0.000 1.186 56 A CA 2.421 54.581 52.037 0.206 0.000 0.624 56 A CB -1.277 17.796 19.000 0.121 0.000 0.822 56 A HN 0.535 nan 8.150 nan 0.000 0.444 57 T N 0.504 115.083 114.554 0.041 0.000 2.708 57 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 57 T C 1.803 176.522 174.700 0.032 0.000 1.037 57 T CA 1.566 63.673 62.100 0.011 0.000 1.146 57 T CB -0.406 68.440 68.868 -0.035 0.000 0.865 57 T HN 0.365 nan 8.240 nan 0.000 0.435 58 L N 0.620 121.867 121.223 0.040 0.000 2.083 58 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 58 L C 2.772 179.685 176.870 0.071 0.000 1.083 58 L CA 1.184 56.045 54.840 0.035 0.000 0.752 58 L CB -0.428 41.636 42.059 0.009 0.000 0.899 58 L HN 0.229 nan 8.230 nan 0.000 0.433 59 E N 0.717 121.004 120.200 0.145 0.000 2.072 59 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 59 E C 2.253 178.916 176.600 0.105 0.000 0.985 59 E CA 1.357 57.874 56.400 0.196 0.000 0.801 59 E CB 0.003 29.956 29.700 0.421 0.000 0.750 59 E HN 0.230 nan 8.360 nan 0.000 0.452 60 R N 0.016 120.560 120.500 0.072 0.000 2.105 60 R HA -0.096 4.244 4.340 -0.001 0.000 0.239 60 R C 2.543 178.859 176.300 0.026 0.000 1.135 60 R CA 1.579 57.699 56.100 0.034 0.000 0.967 60 R CB -0.532 29.780 30.300 0.020 0.000 0.861 60 R HN 0.314 nan 8.270 nan 0.000 0.442 61 I N 0.348 120.934 120.570 0.027 0.000 2.163 61 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 61 I C 2.819 178.948 176.117 0.019 0.000 1.085 61 I CA 1.282 62.592 61.300 0.017 0.000 1.347 61 I CB -0.332 37.674 38.000 0.011 0.000 1.044 61 I HN 0.159 nan 8.210 nan 0.000 0.408 62 R N 1.281 121.799 120.500 0.030 0.000 2.091 62 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 62 R C 2.193 178.509 176.300 0.027 0.000 1.136 62 R CA 1.528 57.646 56.100 0.030 0.000 0.959 62 R CB -0.242 30.085 30.300 0.046 0.000 0.856 62 R HN 0.353 nan 8.270 nan 0.000 0.437 63 L N -0.432 120.809 121.223 0.030 0.000 2.551 63 L HA 0.086 4.425 4.340 -0.001 0.000 0.228 63 L C 1.348 178.224 176.870 0.011 0.000 1.153 63 L CA 0.694 55.546 54.840 0.019 0.000 0.851 63 L CB -0.015 42.054 42.059 0.016 0.000 0.959 63 L HN 0.632 nan 8.230 nan 0.000 0.451 64 G N -0.052 108.754 108.800 0.011 0.000 2.148 64 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.254 64 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.254 64 G C 0.736 175.639 174.900 0.005 0.000 0.981 64 G CA 0.566 45.670 45.100 0.006 0.000 0.670 64 G HN 0.490 nan 8.290 nan 0.000 0.528 65 E N -1.089 119.115 120.200 0.005 0.000 2.230 65 E HA 0.239 4.588 4.350 -0.001 0.000 0.192 65 E C 0.668 177.271 176.600 0.004 0.000 0.987 65 E CA 0.944 57.346 56.400 0.003 0.000 0.841 65 E CB 0.474 30.174 29.700 0.001 0.000 0.783 65 E HN 0.395 nan 8.360 nan 0.000 0.481 66 V N 1.491 121.409 119.914 0.006 0.000 2.709 66 V HA 0.152 4.272 4.120 -0.001 0.000 0.308 66 V C -0.880 175.216 176.094 0.004 0.000 1.062 66 V CA -1.054 61.249 62.300 0.005 0.000 0.901 66 V CB 2.058 33.883 31.823 0.005 0.000 1.003 66 V HN -0.037 nan 8.190 nan 0.000 0.425 67 D N 2.899 123.301 120.400 0.003 0.000 2.373 67 D HA 0.363 5.003 4.640 -0.001 0.000 0.227 67 D C 1.214 177.515 176.300 0.001 0.000 1.091 67 D CA 0.185 54.187 54.000 0.002 0.000 0.840 67 D CB 1.897 42.699 40.800 0.002 0.000 1.060 67 D HN 0.619 nan 8.370 nan 0.000 0.502 68 G N 2.869 111.669 108.800 0.000 0.000 2.479 68 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.220 68 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.220 68 G C 1.176 176.076 174.900 -0.000 0.000 1.115 68 G CA 0.776 45.875 45.100 -0.001 0.000 0.757 68 G HN 0.581 nan 8.290 nan 0.000 0.560 69 A N -0.665 122.155 122.820 -0.000 0.000 2.208 69 A HA 0.255 4.574 4.320 -0.001 0.000 0.209 69 A C 1.386 178.972 177.584 0.003 0.000 1.161 69 A CA 0.082 52.120 52.037 0.001 0.000 0.782 69 A CB -0.126 18.873 19.000 -0.000 0.000 0.816 69 A HN 0.430 nan 8.150 nan 0.000 0.477 70 Q N 1.201 121.003 119.800 0.003 0.000 2.274 70 Q HA 0.039 4.379 4.340 -0.001 0.000 0.280 70 Q C -0.684 175.320 176.000 0.006 0.000 1.047 70 Q CA 0.094 55.899 55.803 0.005 0.000 0.907 70 Q CB 0.344 29.085 28.738 0.004 0.000 1.171 70 Q HN 0.414 nan 8.270 nan 0.000 0.381 71 Q N 4.147 123.952 119.800 0.008 0.000 2.294 71 Q HA 0.292 4.632 4.340 -0.001 0.000 0.257 71 Q C -0.387 175.620 176.000 0.011 0.000 0.955 71 Q CA -0.235 55.575 55.803 0.011 0.000 0.936 71 Q CB 1.060 29.806 28.738 0.014 0.000 1.188 71 Q HN 0.553 nan 8.270 nan 0.000 0.420 72 I N 2.094 122.671 120.570 0.011 0.000 2.377 72 I HA 0.195 4.364 4.170 -0.001 0.000 0.293 72 I C 0.370 176.495 176.117 0.014 0.000 0.987 72 I CA -0.897 60.408 61.300 0.010 0.000 1.185 72 I CB 1.443 39.444 38.000 0.003 0.000 1.341 72 I HN 0.520 nan 8.210 nan 0.000 0.455 73 E N 5.655 125.865 120.200 0.018 0.000 2.105 73 E HA 0.357 4.706 4.350 -0.001 0.000 0.285 73 E C -1.244 175.369 176.600 0.022 0.000 1.055 73 E CA -0.189 56.226 56.400 0.025 0.000 0.843 73 E CB 0.754 30.471 29.700 0.028 0.000 1.067 73 E HN 0.350 nan 8.360 nan 0.000 0.398 74 V N 4.269 124.196 119.914 0.021 0.000 2.384 74 V HA 0.587 4.707 4.120 -0.001 0.000 0.287 74 V C 0.245 176.354 176.094 0.026 0.000 1.020 74 V CA -0.804 61.500 62.300 0.006 0.000 0.850 74 V CB 1.285 33.087 31.823 -0.035 0.000 0.987 74 V HN 0.877 nan 8.190 nan 0.000 0.436 75 A N 8.178 131.012 122.820 0.024 0.000 2.440 75 A HA 0.621 4.940 4.320 -0.001 0.000 0.251 75 A C -2.028 175.577 177.584 0.035 0.000 1.089 75 A CA -1.007 51.052 52.037 0.038 0.000 0.779 75 A CB -0.091 18.926 19.000 0.029 0.000 1.022 75 A HN 0.655 nan 8.150 nan 0.000 0.492 76 P HA 0.158 nan 4.420 nan 0.000 0.275 76 P C 0.972 178.299 177.300 0.043 0.000 1.228 76 P CA 0.210 63.359 63.100 0.082 0.000 0.786 76 P CB 1.065 32.836 31.700 0.118 0.000 0.927 77 G N 2.628 111.450 108.800 0.036 0.000 2.422 77 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 77 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 77 G C 0.778 175.693 174.900 0.026 0.000 1.140 77 G CA -0.103 45.011 45.100 0.023 0.000 0.775 77 G HN 0.612 nan 8.290 nan 0.000 0.545 78 R N -1.100 119.422 120.500 0.036 0.000 3.741 78 R HA -0.160 4.180 4.340 -0.001 0.000 0.292 78 R C -0.271 176.035 176.300 0.010 0.000 1.176 78 R CA 0.448 56.555 56.100 0.011 0.000 0.794 78 R CB -2.281 28.015 30.300 -0.008 0.000 1.213 78 R HN 0.413 nan 8.270 nan 0.000 0.494 79 I N 0.845 121.427 120.570 0.020 0.000 2.496 79 I HA 0.007 4.177 4.170 -0.001 0.000 0.285 79 I C 1.781 177.905 176.117 0.013 0.000 1.080 79 I CA 0.686 61.995 61.300 0.014 0.000 1.404 79 I CB 1.251 39.261 38.000 0.015 0.000 1.403 79 I HN 0.167 nan 8.210 nan 0.000 0.539 80 T N -0.869 113.688 114.554 0.005 0.000 3.043 80 T HA 0.100 4.450 4.350 -0.001 0.000 0.272 80 T C 0.611 175.312 174.700 0.001 0.000 0.990 80 T CA -0.254 61.848 62.100 0.003 0.000 0.897 80 T CB -0.128 68.739 68.868 -0.002 0.000 1.111 80 T HN 0.635 nan 8.240 nan 0.000 0.529 81 T N 1.260 115.814 114.554 0.001 0.000 2.874 81 T HA 0.613 4.963 4.350 -0.001 0.000 0.281 81 T C -2.902 171.796 174.700 -0.003 0.000 0.994 81 T CA -1.752 60.347 62.100 -0.002 0.000 1.015 81 T CB 0.565 69.431 68.868 -0.002 0.000 1.028 81 T HN -0.074 nan 8.240 nan 0.000 0.523 82 P HA 0.450 nan 4.420 nan 0.000 0.269 82 P C 1.034 178.327 177.300 -0.012 0.000 1.209 82 P CA 0.654 63.747 63.100 -0.011 0.000 0.776 82 P CB 0.513 32.203 31.700 -0.016 0.000 0.876 83 G N 2.586 111.377 108.800 -0.014 0.000 2.882 83 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.198 83 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.198 83 G C -2.189 172.706 174.900 -0.008 0.000 1.977 83 G CA -0.562 44.529 45.100 -0.014 0.000 1.541 83 G HN 0.542 nan 8.290 nan 0.000 0.567 84 P HA 0.435 nan 4.420 nan 0.000 0.267 84 P C 0.138 177.440 177.300 0.004 0.000 1.201 84 P CA 1.190 64.290 63.100 0.001 0.000 0.775 84 P CB 0.885 32.588 31.700 0.005 0.000 0.854 85 T N -2.112 112.440 114.554 -0.003 0.000 2.887 85 T HA 0.672 5.022 4.350 -0.001 0.000 0.292 85 T C 0.474 175.169 174.700 -0.008 0.000 1.087 85 T CA -0.093 62.009 62.100 0.003 0.000 1.009 85 T CB 1.607 70.467 68.868 -0.014 0.000 1.203 85 T HN 0.729 nan 8.240 nan 0.000 0.518 86 G N 0.825 109.640 108.800 0.025 0.000 2.556 86 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.283 86 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.283 86 G C 0.813 175.637 174.900 -0.127 0.000 1.177 86 G CA 0.273 45.361 45.100 -0.019 0.000 0.978 86 G HN 1.098 nan 8.290 nan 0.000 0.554 87 L N 1.123 122.073 121.223 -0.455 0.000 2.263 87 L HA -0.112 4.228 4.340 -0.001 0.000 0.216 87 L C 3.143 179.890 176.870 -0.206 0.000 1.111 87 L CA 1.911 56.337 54.840 -0.690 0.000 0.773 87 L CB -0.545 41.182 42.059 -0.554 0.000 0.906 87 L HN 0.523 nan 8.230 nan 0.000 0.439 88 S N -0.240 115.405 115.700 -0.091 0.000 2.400 88 S HA -0.140 4.330 4.470 -0.001 0.000 0.232 88 S C 1.862 176.491 174.600 0.048 0.000 1.025 88 S CA 1.197 59.389 58.200 -0.014 0.000 0.993 88 S CB -0.187 63.007 63.200 -0.010 0.000 0.808 88 S HN 0.481 nan 8.310 nan 0.000 0.478 89 R N -0.543 120.024 120.500 0.112 0.000 2.362 89 R HA 0.237 4.576 4.340 -0.001 0.000 0.227 89 R C -0.475 175.969 176.300 0.241 0.000 0.905 89 R CA -0.245 55.942 56.100 0.145 0.000 1.067 89 R CB 0.035 30.410 30.300 0.126 0.000 1.078 89 R HN 0.242 nan 8.270 nan 0.000 0.516 90 F N 1.575 121.517 119.950 -0.013 0.000 2.595 90 F HA -0.000 4.526 4.527 -0.001 0.000 0.359 90 F C 1.863 177.620 175.800 -0.071 0.000 1.147 90 F CA 0.125 58.116 58.000 -0.016 0.000 1.341 90 F CB 0.510 39.515 39.000 0.010 0.000 1.104 90 F HN -0.187 nan 8.300 nan 0.000 0.603 91 R N 0.771 121.234 120.500 -0.062 0.000 2.237 91 R HA 0.098 4.438 4.340 -0.001 0.000 0.195 91 R C -0.088 175.923 176.300 -0.481 0.000 0.956 91 R CA 0.402 56.304 56.100 -0.330 0.000 1.029 91 R CB 0.087 30.041 30.300 -0.577 0.000 0.972 91 R HN 0.561 nan 8.270 nan 0.000 0.493 92 H N 0.056 119.178 119.070 0.086 0.000 2.834 92 H HA 0.385 4.941 4.556 -0.001 0.000 0.369 92 H C -2.391 173.030 175.328 0.156 0.000 1.174 92 H CA -2.513 53.586 56.048 0.084 0.000 1.165 92 H CB 1.498 31.279 29.762 0.032 0.000 1.820 92 H HN -0.226 nan 8.280 nan 0.000 0.558 93 P HA 0.216 nan 4.420 nan 0.000 0.267 93 P C -0.921 176.507 177.300 0.214 0.000 1.200 93 P CA 0.051 63.260 63.100 0.181 0.000 0.772 93 P CB 0.597 32.370 31.700 0.121 0.000 0.855 94 A N 2.248 125.177 122.820 0.183 0.000 2.515 94 A HA 0.730 5.050 4.320 -0.001 0.000 0.296 94 A C -0.965 176.677 177.584 0.096 0.000 1.094 94 A CA -0.706 51.443 52.037 0.187 0.000 0.718 94 A CB 1.697 20.878 19.000 0.303 0.000 1.307 94 A HN 0.483 nan 8.150 nan 0.000 0.408 95 R N 1.127 121.678 120.500 0.085 0.000 2.439 95 R HA 0.655 4.995 4.340 -0.001 0.000 0.310 95 R C -2.001 174.327 176.300 0.046 0.000 0.955 95 R CA -0.201 55.931 56.100 0.052 0.000 0.853 95 R CB 1.452 31.779 30.300 0.045 0.000 1.171 95 R HN 0.554 nan 8.270 nan 0.000 0.449 96 V N 2.769 122.699 119.914 0.027 0.000 2.808 96 V HA 0.496 4.615 4.120 -0.001 0.000 0.308 96 V C -0.218 175.884 176.094 0.014 0.000 1.099 96 V CA -1.065 61.248 62.300 0.022 0.000 0.920 96 V CB 1.846 33.671 31.823 0.003 0.000 1.014 96 V HN 0.935 nan 8.190 nan 0.000 0.425 97 A N 3.054 125.884 122.820 0.016 0.000 2.351 97 A HA 0.564 4.884 4.320 -0.001 0.000 0.257 97 A C 1.296 178.884 177.584 0.007 0.000 1.087 97 A CA -0.035 52.009 52.037 0.011 0.000 0.798 97 A CB 0.735 19.741 19.000 0.010 0.000 1.033 97 A HN 0.891 nan 8.150 nan 0.000 0.488 98 V N 1.608 121.524 119.914 0.002 0.000 2.250 98 V HA -0.289 3.831 4.120 -0.001 0.000 0.250 98 V C 2.048 178.143 176.094 0.001 0.000 1.060 98 V CA 2.601 64.899 62.300 -0.003 0.000 1.030 98 V CB -0.898 30.922 31.823 -0.005 0.000 0.643 98 V HN 0.917 nan 8.190 nan 0.000 0.445 99 D N -0.103 120.301 120.400 0.006 0.000 2.158 99 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 99 D C 1.867 178.190 176.300 0.038 0.000 0.995 99 D CA 1.606 55.613 54.000 0.012 0.000 0.846 99 D CB -0.313 40.488 40.800 0.003 0.000 0.941 99 D HN 0.498 nan 8.370 nan 0.000 0.456 100 D N -0.117 120.309 120.400 0.043 0.000 2.249 100 D HA 0.007 4.646 4.640 -0.001 0.000 0.205 100 D C 2.354 178.710 176.300 0.093 0.000 0.962 100 D CA 0.060 54.114 54.000 0.090 0.000 0.860 100 D CB -0.037 40.803 40.800 0.065 0.000 0.955 100 D HN 0.241 nan 8.370 nan 0.000 0.505 101 L N 0.308 121.548 121.223 0.028 0.000 2.093 101 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 101 L C 2.429 179.283 176.870 -0.026 0.000 1.085 101 L CA 0.515 55.345 54.840 -0.016 0.000 0.755 101 L CB -0.258 41.780 42.059 -0.035 0.000 0.904 101 L HN 0.020 nan 8.230 nan 0.000 0.435 102 L N -1.404 119.818 121.223 -0.002 0.000 2.083 102 L HA -0.277 4.063 4.340 -0.001 0.000 0.209 102 L C 2.625 179.503 176.870 0.014 0.000 1.083 102 L CA 1.341 56.173 54.840 -0.013 0.000 0.752 102 L CB -0.601 41.457 42.059 -0.001 0.000 0.899 102 L HN 0.234 nan 8.230 nan 0.000 0.433 103 Y N 0.572 120.844 120.300 -0.047 0.000 2.114 103 Y HA -0.242 4.308 4.550 -0.001 0.000 0.284 103 Y C 2.278 178.155 175.900 -0.038 0.000 1.143 103 Y CA 1.463 59.539 58.100 -0.039 0.000 1.135 103 Y CB -0.368 38.075 38.460 -0.028 0.000 0.980 103 Y HN -0.029 nan 8.280 nan 0.000 0.499 104 L N -0.670 120.392 121.223 -0.269 0.000 1.989 104 L HA -0.277 4.063 4.340 -0.001 0.000 0.211 104 L C 2.864 179.572 176.870 -0.269 0.000 1.071 104 L CA 1.891 56.531 54.840 -0.333 0.000 0.749 104 L CB -1.120 40.842 42.059 -0.162 0.000 0.890 104 L HN 0.302 nan 8.230 nan 0.000 0.431 105 S N -0.843 114.750 115.700 -0.178 0.000 2.353 105 S HA -0.195 4.275 4.470 -0.001 0.000 0.222 105 S C 1.939 176.451 174.600 -0.148 0.000 1.035 105 S CA 2.202 60.315 58.200 -0.145 0.000 1.025 105 S CB -0.235 62.885 63.200 -0.133 0.000 0.902 105 S HN 0.473 nan 8.310 nan 0.000 0.440 106 T N 0.553 115.019 114.554 -0.148 0.000 2.894 106 T HA 0.117 4.466 4.350 -0.001 0.000 0.258 106 T C 2.037 176.654 174.700 -0.138 0.000 1.043 106 T CA 1.304 63.333 62.100 -0.119 0.000 1.141 106 T CB -0.287 68.534 68.868 -0.079 0.000 0.873 106 T HN 0.390 nan 8.240 nan 0.000 0.449 107 S N 0.559 116.126 115.700 -0.222 0.000 2.483 107 S HA 0.125 4.595 4.470 -0.001 0.000 0.221 107 S C 1.875 176.316 174.600 -0.264 0.000 1.030 107 S CA 0.109 58.173 58.200 -0.226 0.000 0.925 107 S CB 0.243 63.305 63.200 -0.229 0.000 0.795 107 S HN 0.260 nan 8.310 nan 0.000 0.511 108 V N 0.572 120.274 119.914 -0.353 0.000 3.643 108 V HA 0.295 4.415 4.120 -0.001 0.000 0.280 108 V C 0.892 176.903 176.094 -0.138 0.000 1.351 108 V CA 0.277 62.433 62.300 -0.240 0.000 1.073 108 V CB -0.093 31.550 31.823 -0.299 0.000 0.863 108 V HN 0.481 nan 8.190 nan 0.000 0.436 109 S N 1.396 117.016 115.700 -0.134 0.000 3.698 109 S HA -0.205 4.264 4.470 -0.001 0.000 0.338 109 S C 0.192 174.749 174.600 -0.071 0.000 1.089 109 S CA 0.749 58.898 58.200 -0.084 0.000 0.991 109 S CB -1.240 61.931 63.200 -0.048 0.000 0.909 109 S HN 0.808 nan 8.310 nan 0.000 0.485 110 D N 0.516 120.857 120.400 -0.099 0.000 2.344 110 D HA 0.459 5.098 4.640 -0.001 0.000 0.253 110 D C 1.381 177.642 176.300 -0.065 0.000 1.255 110 D CA 0.691 54.636 54.000 -0.091 0.000 0.894 110 D CB 0.576 41.296 40.800 -0.134 0.000 1.067 110 D HN 0.354 nan 8.370 nan 0.000 0.492 111 G N 3.017 111.797 108.800 -0.034 0.000 2.418 111 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 111 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 111 G C 1.414 176.316 174.900 0.003 0.000 1.158 111 G CA 0.935 46.036 45.100 0.002 0.000 0.771 111 G HN 0.542 nan 8.290 nan 0.000 0.545 112 T N 1.452 115.988 114.554 -0.029 0.000 2.821 112 T HA 0.069 4.418 4.350 -0.001 0.000 0.267 112 T C 2.805 177.475 174.700 -0.050 0.000 1.046 112 T CA 1.381 63.459 62.100 -0.036 0.000 1.139 112 T CB -0.274 68.554 68.868 -0.067 0.000 0.871 112 T HN 0.365 nan 8.240 nan 0.000 0.454 113 A N 1.828 124.597 122.820 -0.085 0.000 1.898 113 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 113 A C 2.590 180.132 177.584 -0.070 0.000 1.181 113 A CA 2.073 54.056 52.037 -0.090 0.000 0.620 113 A CB -0.905 18.025 19.000 -0.117 0.000 0.819 113 A HN 0.593 nan 8.150 nan 0.000 0.442 114 S N 0.181 115.843 115.700 -0.063 0.000 2.399 114 S HA -0.192 4.278 4.470 -0.001 0.000 0.231 114 S C 1.407 176.021 174.600 0.023 0.000 1.022 114 S CA 1.487 59.635 58.200 -0.087 0.000 0.983 114 S CB -0.537 62.619 63.200 -0.073 0.000 0.803 114 S HN 0.491 nan 8.310 nan 0.000 0.480 115 D N 2.399 122.865 120.400 0.111 0.000 2.144 115 D HA 0.027 4.667 4.640 -0.001 0.000 0.199 115 D C 2.274 178.648 176.300 0.125 0.000 0.984 115 D CA 1.475 55.583 54.000 0.180 0.000 0.834 115 D CB -0.676 40.189 40.800 0.108 0.000 0.955 115 D HN 0.583 nan 8.370 nan 0.000 0.465 116 A N 0.609 123.455 122.820 0.044 0.000 1.898 116 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 116 A C 2.398 179.991 177.584 0.015 0.000 1.181 116 A CA 0.758 52.808 52.037 0.023 0.000 0.620 116 A CB -0.722 18.273 19.000 -0.009 0.000 0.819 116 A HN 0.199 nan 8.150 nan 0.000 0.442 117 L N -1.992 119.210 121.223 -0.035 0.000 2.083 117 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 117 L C 2.361 179.192 176.870 -0.065 0.000 1.083 117 L CA 1.140 55.925 54.840 -0.091 0.000 0.752 117 L CB -0.540 41.401 42.059 -0.195 0.000 0.899 117 L HN 0.335 nan 8.230 nan 0.000 0.433 118 F N 0.556 120.505 119.950 -0.003 0.000 2.293 118 F HA -0.146 4.381 4.527 -0.001 0.000 0.300 118 F C 2.442 178.243 175.800 0.002 0.000 1.086 118 F CA 0.956 58.956 58.000 -0.000 0.000 1.375 118 F CB -0.400 38.601 39.000 0.001 0.000 1.045 118 F HN 0.136 nan 8.300 nan 0.000 0.516 119 E N -0.133 120.175 120.200 0.181 0.000 2.204 119 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 119 E C 2.227 178.872 176.600 0.075 0.000 0.989 119 E CA 1.070 57.533 56.400 0.104 0.000 0.824 119 E CB -0.123 29.619 29.700 0.068 0.000 0.756 119 E HN 0.420 nan 8.360 nan 0.000 0.477 120 I N 0.170 120.777 120.570 0.062 0.000 2.400 120 I HA -0.074 4.096 4.170 -0.001 0.000 0.248 120 I C 0.562 176.706 176.117 0.045 0.000 1.109 120 I CA 0.808 62.131 61.300 0.038 0.000 1.425 120 I CB 0.453 38.462 38.000 0.014 0.000 1.094 120 I HN -0.130 nan 8.210 nan 0.000 0.425 121 T N 3.362 117.954 114.554 0.064 0.000 3.009 121 T HA 0.310 4.660 4.350 -0.001 0.000 0.346 121 T C -2.500 172.312 174.700 0.186 0.000 1.092 121 T CA -1.156 60.990 62.100 0.077 0.000 1.080 121 T CB 1.411 70.299 68.868 0.034 0.000 1.037 121 T HN -0.042 nan 8.240 nan 0.000 0.487 122 P HA 0.249 nan 4.420 nan 0.000 0.274 122 P C -2.191 175.230 177.300 0.201 0.000 1.246 122 P CA -1.493 61.726 63.100 0.199 0.000 0.795 122 P CB 0.740 32.487 31.700 0.079 0.000 1.006 123 P HA -0.231 nan 4.420 nan 0.000 0.216 123 P C 1.539 178.862 177.300 0.038 0.000 1.157 123 P CA 2.589 65.672 63.100 -0.029 0.000 0.880 123 P CB -0.531 30.990 31.700 -0.298 0.000 0.791 124 A N -0.728 122.097 122.820 0.009 0.000 1.969 124 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 124 A C 2.356 179.952 177.584 0.019 0.000 1.169 124 A CA 1.673 53.716 52.037 0.009 0.000 0.635 124 A CB -1.275 17.724 19.000 -0.003 0.000 0.810 124 A HN 0.221 nan 8.150 nan 0.000 0.445 125 Q N -0.254 119.566 119.800 0.033 0.000 2.083 125 Q HA -0.099 4.241 4.340 -0.001 0.000 0.198 125 Q C 1.886 177.901 176.000 0.025 0.000 0.969 125 Q CA 1.698 57.513 55.803 0.019 0.000 0.838 125 Q CB -0.184 28.569 28.738 0.024 0.000 0.900 125 Q HN 0.394 nan 8.270 nan 0.000 0.436 126 V N 1.252 121.216 119.914 0.082 0.000 2.287 126 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 126 V C 2.247 178.388 176.094 0.079 0.000 1.053 126 V CA 2.339 64.701 62.300 0.102 0.000 1.027 126 V CB -0.713 31.225 31.823 0.192 0.000 0.646 126 V HN 0.494 nan 8.190 nan 0.000 0.447 127 E N -0.388 119.852 120.200 0.066 0.000 2.072 127 E HA -0.270 4.080 4.350 -0.001 0.000 0.191 127 E C 2.353 178.968 176.600 0.025 0.000 0.985 127 E CA 1.234 57.663 56.400 0.048 0.000 0.801 127 E CB -0.139 29.579 29.700 0.029 0.000 0.750 127 E HN 0.613 nan 8.360 nan 0.000 0.452 128 Q N 0.297 120.094 119.800 -0.005 0.000 2.050 128 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 128 Q C 2.164 178.106 176.000 -0.098 0.000 0.980 128 Q CA 1.700 57.477 55.803 -0.043 0.000 0.840 128 Q CB -0.113 28.594 28.738 -0.051 0.000 0.898 128 Q HN 0.395 nan 8.270 nan 0.000 0.424 129 M N -0.394 119.126 119.600 -0.133 0.000 2.117 129 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 129 M C 2.284 178.444 176.300 -0.233 0.000 1.065 129 M CA 1.138 56.233 55.300 -0.342 0.000 1.114 129 M CB -0.165 32.220 32.600 -0.359 0.000 1.361 129 M HN 0.039 nan 8.290 nan 0.000 0.408 130 V N 0.211 120.191 119.914 0.109 0.000 2.343 130 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 130 V C 2.308 178.596 176.094 0.324 0.000 1.051 130 V CA 1.812 64.363 62.300 0.418 0.000 1.036 130 V CB -0.661 31.342 31.823 0.300 0.000 0.654 130 V HN 0.425 nan 8.190 nan 0.000 0.451 131 R N -0.240 120.335 120.500 0.125 0.000 2.096 131 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 131 R C 2.279 178.577 176.300 -0.004 0.000 1.127 131 R CA 1.658 57.794 56.100 0.060 0.000 0.968 131 R CB -0.256 30.055 30.300 0.018 0.000 0.861 131 R HN 0.616 nan 8.270 nan 0.000 0.440 132 E N -0.703 119.449 120.200 -0.080 0.000 2.150 132 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 132 E C 1.388 177.914 176.600 -0.123 0.000 0.985 132 E CA 0.567 56.877 56.400 -0.150 0.000 0.814 132 E CB 0.042 29.582 29.700 -0.266 0.000 0.752 132 E HN 0.420 nan 8.360 nan 0.000 0.466 133 W N 0.081 121.316 121.300 -0.108 0.000 2.825 133 W HA 0.089 4.749 4.660 -0.001 0.000 0.243 133 W C 1.304 177.516 176.519 -0.511 0.000 1.293 133 W CA 1.378 58.569 57.345 -0.258 0.000 1.403 133 W CB 0.175 29.514 29.460 -0.201 0.000 1.134 133 W HN 0.249 nan 8.180 nan 0.000 0.666 134 G N -1.099 107.593 108.800 -0.179 0.000 2.163 134 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.213 134 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.213 134 G C -0.218 174.542 174.900 -0.233 0.000 0.991 134 G CA -0.700 44.267 45.100 -0.221 0.000 0.653 134 G HN -0.003 nan 8.290 nan 0.000 0.518 135 F N 2.198 122.194 119.950 0.078 0.000 2.427 135 F HA 0.624 5.151 4.527 -0.001 0.000 0.352 135 F C 1.304 177.100 175.800 -0.007 0.000 1.100 135 F CA -0.444 57.570 58.000 0.023 0.000 1.191 135 F CB 0.735 39.748 39.000 0.021 0.000 1.128 135 F HN 0.305 nan 8.300 nan 0.000 0.533 136 R N 0.945 121.540 120.500 0.159 0.000 2.832 136 R HA 0.577 4.917 4.340 -0.001 0.000 0.271 136 R C -0.856 175.456 176.300 0.020 0.000 0.996 136 R CA -0.899 55.241 56.100 0.067 0.000 0.977 136 R CB 1.220 31.543 30.300 0.038 0.000 1.168 136 R HN 0.602 nan 8.270 nan 0.000 0.482 137 D N -0.063 120.335 120.400 -0.004 0.000 3.090 137 D HA -0.135 4.504 4.640 -0.001 0.000 0.215 137 D C -0.841 175.407 176.300 -0.087 0.000 1.140 137 D CA 1.009 54.989 54.000 -0.034 0.000 0.937 137 D CB -0.805 39.978 40.800 -0.029 0.000 1.108 137 D HN 0.449 nan 8.370 nan 0.000 0.420 138 L N 1.283 122.450 121.223 -0.094 0.000 2.316 138 L HA 0.361 4.701 4.340 -0.001 0.000 0.280 138 L C 0.631 177.470 176.870 -0.051 0.000 1.006 138 L CA -0.355 54.399 54.840 -0.143 0.000 0.836 138 L CB 1.754 43.676 42.059 -0.228 0.000 1.221 138 L HN -0.032 nan 8.230 nan 0.000 0.418 139 T N 0.375 114.911 114.554 -0.029 0.000 2.824 139 T HA 0.692 5.042 4.350 -0.001 0.000 0.280 139 T C -0.391 174.305 174.700 -0.007 0.000 0.995 139 T CA -0.726 61.371 62.100 -0.006 0.000 1.009 139 T CB 1.990 70.861 68.868 0.005 0.000 0.955 139 T HN 0.150 nan 8.240 nan 0.000 0.452 140 V N 4.086 123.997 119.914 -0.005 0.000 2.419 140 V HA 0.491 4.611 4.120 -0.001 0.000 0.287 140 V C 0.463 176.519 176.094 -0.062 0.000 1.017 140 V CA -0.799 61.489 62.300 -0.019 0.000 0.844 140 V CB 1.082 32.945 31.823 0.067 0.000 1.011 140 V HN 0.989 nan 8.190 nan 0.000 0.429 141 R N 1.440 121.861 120.500 -0.132 0.000 2.350 141 R HA 0.306 4.646 4.340 -0.001 0.000 0.199 141 R C 0.144 176.379 176.300 -0.109 0.000 0.876 141 R CA 0.042 56.098 56.100 -0.074 0.000 1.062 141 R CB 0.663 30.985 30.300 0.035 0.000 1.263 141 R HN 0.950 nan 8.270 nan 0.000 0.641 142 H N -1.539 117.398 119.070 -0.222 0.000 2.980 142 H HA 0.563 5.118 4.556 -0.001 0.000 0.367 142 H C -0.586 174.451 175.328 -0.485 0.000 1.206 142 H CA -1.106 54.764 56.048 -0.296 0.000 1.126 142 H CB 1.205 30.876 29.762 -0.153 0.000 1.838 142 H HN -0.029 nan 8.280 nan 0.000 0.552 143 S N 1.029 116.506 115.700 -0.371 0.000 2.655 143 S HA 0.111 4.581 4.470 -0.001 0.000 0.265 143 S C 1.154 175.830 174.600 0.128 0.000 1.240 143 S CA -0.762 57.269 58.200 -0.282 0.000 0.986 143 S CB 0.569 63.696 63.200 -0.121 0.000 0.985 143 S HN 0.652 nan 8.310 nan 0.000 0.562 144 M N 0.259 119.966 119.600 0.177 0.000 2.080 144 M HA -0.001 4.478 4.480 -0.001 0.000 0.260 144 M C 1.882 178.249 176.300 0.111 0.000 1.068 144 M CA 1.689 57.084 55.300 0.159 0.000 1.109 144 M CB -1.791 30.884 32.600 0.125 0.000 1.342 144 M HN 0.639 nan 8.290 nan 0.000 0.405 145 R N 0.509 121.058 120.500 0.082 0.000 2.325 145 R HA 0.145 4.484 4.340 -0.001 0.000 0.214 145 R C 0.393 176.703 176.300 0.018 0.000 0.961 145 R CA 0.123 56.248 56.100 0.042 0.000 1.086 145 R CB -0.070 30.251 30.300 0.035 0.000 1.037 145 R HN 0.507 nan 8.270 nan 0.000 0.493 178 R N 1.387 121.647 120.500 -0.400 0.000 2.189 178 R HA 0.065 4.405 4.340 -0.001 0.000 0.223 178 R C 0.544 176.836 176.300 -0.014 0.000 1.092 178 R CA 0.823 56.811 56.100 -0.187 0.000 0.989 178 R CB 0.298 30.454 30.300 -0.239 0.000 0.876 178 R HN 0.060 nan 8.270 nan 0.000 0.457 179 V N 2.462 122.492 119.914 0.193 0.000 2.432 179 V HA 0.089 4.208 4.120 -0.001 0.000 0.275 179 V C -1.576 174.621 176.094 0.173 0.000 1.043 179 V CA -1.542 60.886 62.300 0.213 0.000 0.925 179 V CB 1.594 33.569 31.823 0.254 0.000 0.985 179 V HN -0.026 nan 8.190 nan 0.000 0.466 180 P HA -0.160 nan 4.420 nan 0.000 0.214 180 P C 1.374 178.675 177.300 0.002 0.000 1.163 180 P CA 1.157 64.267 63.100 0.017 0.000 0.883 180 P CB 0.224 31.908 31.700 -0.027 0.000 0.788 181 Q N -1.207 118.590 119.800 -0.006 0.000 2.291 181 Q HA -0.013 4.326 4.340 -0.001 0.000 0.205 181 Q C 1.726 177.726 176.000 0.001 0.000 0.970 181 Q CA 0.925 56.724 55.803 -0.006 0.000 0.876 181 Q CB -0.641 28.095 28.738 -0.003 0.000 0.935 181 Q HN 0.249 nan 8.270 nan 0.000 0.455 182 L N 0.028 121.233 121.223 -0.031 0.000 2.607 182 L HA 0.120 4.459 4.340 -0.001 0.000 0.228 182 L C 0.025 176.810 176.870 -0.141 0.000 1.123 182 L CA -0.223 54.513 54.840 -0.173 0.000 0.890 182 L CB 0.512 42.293 42.059 -0.462 0.000 1.103 182 L HN 0.030 nan 8.230 nan 0.000 0.468 183 D N 0.148 120.563 120.400 0.025 0.000 2.352 183 D HA 0.038 4.677 4.640 -0.001 0.000 0.245 183 D C 1.384 177.719 176.300 0.058 0.000 1.224 183 D CA -0.066 53.986 54.000 0.085 0.000 0.879 183 D CB 1.383 42.237 40.800 0.091 0.000 1.057 183 D HN 0.024 nan 8.370 nan 0.000 0.491 184 V N 2.526 122.471 119.914 0.053 0.000 3.186 184 V HA -0.063 4.056 4.120 -0.001 0.000 0.270 184 V C 1.640 177.765 176.094 0.051 0.000 1.149 184 V CA 1.568 63.898 62.300 0.050 0.000 1.160 184 V CB -0.804 31.043 31.823 0.041 0.000 0.758 184 V HN 0.467 nan 8.190 nan 0.000 0.516 185 A N 0.199 123.050 122.820 0.052 0.000 1.984 185 A HA 0.175 4.494 4.320 -0.001 0.000 0.214 185 A C 2.452 180.062 177.584 0.044 0.000 1.173 185 A CA 0.912 52.974 52.037 0.043 0.000 0.673 185 A CB -0.183 18.840 19.000 0.038 0.000 0.830 185 A HN 0.509 nan 8.150 nan 0.000 0.453 186 R N -0.755 119.774 120.500 0.049 0.000 2.142 186 R HA 0.326 4.665 4.340 -0.001 0.000 0.204 186 R C 1.072 177.439 176.300 0.112 0.000 1.059 186 R CA 0.623 56.752 56.100 0.048 0.000 1.055 186 R CB -0.180 30.124 30.300 0.006 0.000 0.976 186 R HN 0.409 nan 8.270 nan 0.000 0.483 187 A N 2.168 125.066 122.820 0.130 0.000 2.386 187 A HA 0.143 4.463 4.320 -0.001 0.000 0.246 187 A C -0.189 177.525 177.584 0.216 0.000 1.089 187 A CA -0.433 51.774 52.037 0.283 0.000 0.790 187 A CB 0.134 19.253 19.000 0.198 0.000 1.042 187 A HN 0.207 nan 8.150 nan 0.000 0.497 188 N N 0.988 119.769 118.700 0.135 0.000 2.454 188 N HA 0.256 4.996 4.740 -0.001 0.000 0.260 188 N C 0.307 175.856 175.510 0.066 0.000 1.218 188 N CA 0.869 53.907 53.050 -0.020 0.000 0.904 188 N CB 0.612 39.004 38.487 -0.158 0.000 1.065 188 N HN 0.819 nan 8.380 nan 0.000 0.462 189 T N -1.596 112.991 114.554 0.055 0.000 2.864 189 T HA 0.897 5.247 4.350 -0.001 0.000 0.289 189 T C 0.126 174.859 174.700 0.055 0.000 1.082 189 T CA -0.900 61.239 62.100 0.065 0.000 1.009 189 T CB 2.280 71.176 68.868 0.046 0.000 1.234 189 T HN 0.502 nan 8.240 nan 0.000 0.526 190 G N -0.047 108.790 108.800 0.063 0.000 2.466 190 G HA2 0.594 4.554 3.960 -0.001 0.000 0.291 190 G HA3 0.594 4.554 3.960 -0.001 0.000 0.291 190 G C -0.823 174.113 174.900 0.059 0.000 1.460 190 G CA -0.184 44.937 45.100 0.036 0.000 0.791 190 G HN 1.313 nan 8.290 nan 0.000 0.505 191 T N -2.510 112.066 114.554 0.037 0.000 2.916 191 T HA 0.704 5.054 4.350 -0.001 0.000 0.292 191 T C 1.536 176.302 174.700 0.110 0.000 1.064 191 T CA 0.620 62.746 62.100 0.044 0.000 1.011 191 T CB 1.660 70.537 68.868 0.015 0.000 1.152 191 T HN 1.754 nan 8.240 nan 0.000 0.510 192 A N 0.893 123.749 122.820 0.060 0.000 1.908 192 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 192 A C 2.396 180.032 177.584 0.086 0.000 1.181 192 A CA 1.998 54.076 52.037 0.069 0.000 0.627 192 A CB -0.969 18.037 19.000 0.011 0.000 0.818 192 A HN 0.954 nan 8.150 nan 0.000 0.445 193 R N -0.382 120.149 120.500 0.051 0.000 2.083 193 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 193 R C 2.323 178.629 176.300 0.010 0.000 1.137 193 R CA 1.629 57.750 56.100 0.035 0.000 0.951 193 R CB -0.492 29.825 30.300 0.027 0.000 0.851 193 R HN 0.446 nan 8.270 nan 0.000 0.434 194 A N 0.360 123.156 122.820 -0.040 0.000 1.892 194 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 194 A C 1.992 179.406 177.584 -0.283 0.000 1.188 194 A CA 1.613 53.547 52.037 -0.171 0.000 0.631 194 A CB -0.813 18.008 19.000 -0.299 0.000 0.822 194 A HN 0.415 nan 8.150 nan 0.000 0.447 195 F N -0.548 119.348 119.950 -0.090 0.000 2.206 195 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 195 F C 2.430 178.160 175.800 -0.117 0.000 1.090 195 F CA 1.261 59.184 58.000 -0.127 0.000 1.323 195 F CB -0.533 38.388 39.000 -0.132 0.000 1.028 195 F HN 0.022 nan 8.300 nan 0.000 0.492 196 V N -0.031 119.931 119.914 0.080 0.000 2.343 196 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 196 V C 1.933 178.035 176.094 0.014 0.000 1.051 196 V CA 2.015 64.333 62.300 0.031 0.000 1.036 196 V CB -0.496 31.351 31.823 0.039 0.000 0.654 196 V HN 0.238 nan 8.190 nan 0.000 0.451 197 D N -0.276 120.137 120.400 0.021 0.000 2.144 197 D HA -0.137 4.503 4.640 -0.001 0.000 0.199 197 D C 1.943 178.287 176.300 0.073 0.000 0.984 197 D CA 1.046 55.095 54.000 0.081 0.000 0.834 197 D CB -0.219 40.668 40.800 0.144 0.000 0.955 197 D HN 0.341 nan 8.370 nan 0.000 0.465 198 L N 0.624 121.739 121.223 -0.179 0.000 2.056 198 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 198 L C 2.173 178.952 176.870 -0.152 0.000 1.078 198 L CA 1.340 55.888 54.840 -0.487 0.000 0.749 198 L CB -0.544 41.159 42.059 -0.594 0.000 0.901 198 L HN -0.001 nan 8.230 nan 0.000 0.433 199 L N -0.652 120.542 121.223 -0.047 0.000 2.046 199 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 199 L C 2.574 179.504 176.870 0.099 0.000 1.077 199 L CA 1.686 56.543 54.840 0.028 0.000 0.747 199 L CB -0.693 41.298 42.059 -0.113 0.000 0.896 199 L HN 0.426 nan 8.230 nan 0.000 0.432 200 E N 0.535 120.759 120.200 0.040 0.000 2.070 200 E HA -0.287 4.062 4.350 -0.001 0.000 0.197 200 E C 2.189 178.853 176.600 0.108 0.000 1.004 200 E CA 1.467 57.900 56.400 0.056 0.000 0.805 200 E CB -0.023 29.699 29.700 0.036 0.000 0.744 200 E HN 0.469 nan 8.360 nan 0.000 0.451 201 A N 0.705 123.604 122.820 0.133 0.000 1.969 201 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 201 A C 2.177 179.797 177.584 0.060 0.000 1.169 201 A CA 0.934 53.047 52.037 0.127 0.000 0.635 201 A CB -0.492 18.697 19.000 0.314 0.000 0.810 201 A HN 0.313 nan 8.150 nan 0.000 0.445 202 L N -2.283 118.992 121.223 0.088 0.000 2.141 202 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 202 L C 2.454 179.309 176.870 -0.025 0.000 1.094 202 L CA 0.782 55.629 54.840 0.012 0.000 0.763 202 L CB -0.255 41.859 42.059 0.092 0.000 0.908 202 L HN 0.623 nan 8.230 nan 0.000 0.437 203 W N -0.758 120.482 121.300 -0.100 0.000 2.942 203 W HA 0.100 4.760 4.660 -0.001 0.000 0.263 203 W C 2.414 178.873 176.519 -0.100 0.000 1.296 203 W CA 0.482 57.767 57.345 -0.100 0.000 1.504 203 W CB 0.121 29.513 29.460 -0.112 0.000 1.096 203 W HN 0.158 nan 8.180 nan 0.000 0.639 204 A N 1.863 124.731 122.820 0.079 0.000 1.940 204 A HA -0.242 4.078 4.320 -0.001 0.000 0.221 204 A C -0.388 177.189 177.584 -0.012 0.000 1.190 204 A CA 1.895 53.939 52.037 0.012 0.000 0.647 204 A CB -2.011 16.990 19.000 0.003 0.000 0.821 204 A HN 0.091 nan 8.150 nan 0.000 0.457 205 P HA -0.066 nan 4.420 nan 0.000 0.225 205 P C 1.093 178.370 177.300 -0.037 0.000 1.148 205 P CA 1.551 64.621 63.100 -0.051 0.000 0.779 205 P CB -0.177 31.469 31.700 -0.089 0.000 0.780 206 V N -5.513 114.379 119.914 -0.035 0.000 3.578 206 V HA 0.220 4.340 4.120 -0.001 0.000 0.290 206 V C 0.521 176.665 176.094 0.084 0.000 1.376 206 V CA -0.054 62.250 62.300 0.007 0.000 1.083 206 V CB -0.948 30.857 31.823 -0.030 0.000 0.911 206 V HN -0.127 nan 8.190 nan 0.000 0.433 207 L N 3.325 124.588 121.223 0.067 0.000 2.278 207 L HA 0.456 4.795 4.340 -0.001 0.000 0.287 207 L C 0.957 177.952 176.870 0.208 0.000 1.072 207 L CA 0.060 54.959 54.840 0.098 0.000 0.819 207 L CB 1.102 43.060 42.059 -0.170 0.000 1.176 207 L HN 0.400 nan 8.230 nan 0.000 0.435 208 T N 0.096 114.858 114.554 0.347 0.000 2.788 208 T HA 0.717 5.066 4.350 -0.001 0.000 0.280 208 T C 0.529 175.363 174.700 0.223 0.000 0.984 208 T CA 0.016 62.243 62.100 0.211 0.000 0.972 208 T CB 1.692 70.639 68.868 0.132 0.000 1.039 208 T HN 0.986 nan 8.240 nan 0.000 0.530 209 G N 1.142 110.010 108.800 0.114 0.000 2.795 209 G HA2 0.070 4.030 3.960 -0.001 0.000 0.664 209 G HA3 0.070 4.030 3.960 -0.001 0.000 0.664 209 G C -2.285 172.669 174.900 0.091 0.000 1.381 209 G CA -0.696 44.456 45.100 0.087 0.000 0.853 209 G HN 0.936 nan 8.290 nan 0.000 0.545 219 L N 3.542 124.640 121.223 -0.208 0.000 2.395 219 L HA 0.441 4.781 4.340 -0.001 0.000 0.269 219 L C -1.630 175.141 176.870 -0.165 0.000 1.133 219 L CA -1.823 52.804 54.840 -0.354 0.000 0.812 219 L CB 0.851 42.654 42.059 -0.426 0.000 1.125 219 L HN 0.531 nan 8.230 nan 0.000 0.452 220 P HA 0.050 nan 4.420 nan 0.000 0.264 220 P C -2.217 175.039 177.300 -0.073 0.000 1.193 220 P CA -1.137 61.949 63.100 -0.024 0.000 0.763 220 P CB 0.285 32.020 31.700 0.058 0.000 0.810 221 P HA -0.175 nan 4.420 nan 0.000 0.217 221 P C 1.397 178.643 177.300 -0.090 0.000 1.150 221 P CA 1.291 64.341 63.100 -0.084 0.000 0.832 221 P CB 0.311 31.974 31.700 -0.062 0.000 0.787 222 E N 0.761 120.925 120.200 -0.061 0.000 2.031 222 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 222 E C -0.645 175.912 176.600 -0.071 0.000 0.994 222 E CA 1.951 58.315 56.400 -0.059 0.000 0.800 222 E CB -1.785 27.895 29.700 -0.034 0.000 0.752 222 E HN 0.171 nan 8.360 nan 0.000 0.447 223 P HA -0.156 nan 4.420 nan 0.000 0.215 223 P C 1.036 178.262 177.300 -0.122 0.000 1.153 223 P CA 2.292 65.355 63.100 -0.063 0.000 0.853 223 P CB -0.240 31.444 31.700 -0.026 0.000 0.788 224 A N 0.110 122.833 122.820 -0.161 0.000 1.883 224 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 224 A C 2.370 179.799 177.584 -0.258 0.000 1.186 224 A CA 2.377 54.283 52.037 -0.219 0.000 0.624 224 A CB -1.670 17.197 19.000 -0.222 0.000 0.822 224 A HN 0.199 nan 8.150 nan 0.000 0.444 225 A N -0.618 122.072 122.820 -0.217 0.000 1.908 225 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 225 A C 2.195 179.662 177.584 -0.195 0.000 1.181 225 A CA 1.628 53.530 52.037 -0.226 0.000 0.627 225 A CB -0.456 18.448 19.000 -0.159 0.000 0.818 225 A HN 0.388 nan 8.150 nan 0.000 0.445 226 R N -1.001 119.414 120.500 -0.140 0.000 2.096 226 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 226 R C 1.997 178.231 176.300 -0.111 0.000 1.127 226 R CA 1.242 57.280 56.100 -0.103 0.000 0.968 226 R CB -1.306 28.953 30.300 -0.069 0.000 0.861 226 R HN 0.525 nan 8.270 nan 0.000 0.440 227 L N 1.309 122.447 121.223 -0.141 0.000 2.072 227 L HA -0.038 4.302 4.340 -0.001 0.000 0.205 227 L C 2.223 178.990 176.870 -0.172 0.000 1.079 227 L CA 1.563 56.325 54.840 -0.130 0.000 0.752 227 L CB -0.444 41.541 42.059 -0.123 0.000 0.906 227 L HN -0.012 nan 8.230 nan 0.000 0.436 228 R N -0.286 120.011 120.500 -0.339 0.000 2.117 228 R HA -0.209 4.131 4.340 -0.001 0.000 0.243 228 R C 2.088 178.268 176.300 -0.201 0.000 1.143 228 R CA 1.900 57.710 56.100 -0.483 0.000 0.968 228 R CB -0.368 29.394 30.300 -0.896 0.000 0.863 228 R HN 0.547 nan 8.270 nan 0.000 0.444 229 E N 0.524 120.630 120.200 -0.157 0.000 2.072 229 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 229 E C 2.094 178.681 176.600 -0.020 0.000 0.985 229 E CA 0.923 57.278 56.400 -0.075 0.000 0.801 229 E CB -0.061 29.596 29.700 -0.071 0.000 0.750 229 E HN 0.277 nan 8.360 nan 0.000 0.452 230 L N 0.225 121.437 121.223 -0.018 0.000 2.046 230 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 230 L C 2.552 179.431 176.870 0.015 0.000 1.077 230 L CA 1.035 55.894 54.840 0.032 0.000 0.747 230 L CB -0.276 41.791 42.059 0.013 0.000 0.896 230 L HN 0.218 nan 8.230 nan 0.000 0.432 231 M N -0.833 118.761 119.600 -0.011 0.000 2.175 231 M HA -0.165 4.315 4.480 -0.001 0.000 0.264 231 M C 2.494 178.777 176.300 -0.029 0.000 1.063 231 M CA 1.698 56.985 55.300 -0.023 0.000 1.119 231 M CB -0.443 32.178 32.600 0.035 0.000 1.377 231 M HN 0.314 nan 8.290 nan 0.000 0.415 232 A N 0.316 123.143 122.820 0.011 0.000 1.972 232 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 232 A C 2.147 179.753 177.584 0.037 0.000 1.169 232 A CA 1.806 53.858 52.037 0.025 0.000 0.635 232 A CB -0.727 18.296 19.000 0.038 0.000 0.810 232 A HN 0.509 nan 8.150 nan 0.000 0.446 233 A N -0.251 122.603 122.820 0.057 0.000 2.278 233 A HA 0.176 4.496 4.320 -0.001 0.000 0.212 233 A C 0.814 178.460 177.584 0.103 0.000 1.213 233 A CA 0.171 52.275 52.037 0.112 0.000 0.840 233 A CB -0.820 18.296 19.000 0.193 0.000 0.866 233 A HN 0.553 nan 8.150 nan 0.000 0.489 234 N N 0.413 119.133 118.700 0.032 0.000 2.356 234 N HA 0.055 4.795 4.740 -0.001 0.000 0.252 234 N C 0.574 176.108 175.510 0.039 0.000 1.241 234 N CA 0.407 53.457 53.050 -0.000 0.000 0.861 234 N CB 0.226 38.684 38.487 -0.047 0.000 1.075 234 N HN 0.276 nan 8.380 nan 0.000 0.461 235 L N 2.404 123.646 121.223 0.032 0.000 2.513 235 L HA 0.153 4.493 4.340 -0.001 0.000 0.222 235 L C 0.288 177.214 176.870 0.093 0.000 1.096 235 L CA 0.143 55.022 54.840 0.064 0.000 0.857 235 L CB -0.040 42.047 42.059 0.047 0.000 1.026 235 L HN 0.507 nan 8.230 nan 0.000 0.469 236 L N 1.334 122.613 121.223 0.092 0.000 2.358 236 L HA 0.222 4.562 4.340 -0.001 0.000 0.274 236 L C 0.605 177.549 176.870 0.123 0.000 1.136 236 L CA 0.123 55.073 54.840 0.183 0.000 0.970 236 L CB 0.085 42.247 42.059 0.171 0.000 1.314 236 L HN 0.141 nan 8.230 nan 0.000 0.427 237 R N 0.313 120.916 120.500 0.172 0.000 2.696 237 R HA 0.102 4.442 4.340 -0.001 0.000 0.355 237 R C 0.745 177.104 176.300 0.098 0.000 1.138 237 R CA -0.115 56.059 56.100 0.124 0.000 1.059 237 R CB 0.148 30.539 30.300 0.151 0.000 1.380 237 R HN 0.689 nan 8.270 nan 0.000 0.578 238 H N -2.516 116.598 119.070 0.073 0.000 2.586 238 H HA 0.264 4.820 4.556 -0.001 0.000 0.273 238 H C 1.678 177.034 175.328 0.046 0.000 0.997 238 H CA -0.308 55.769 56.048 0.049 0.000 1.177 238 H CB 0.262 30.044 29.762 0.034 0.000 1.471 238 H HN 0.003 nan 8.280 nan 0.000 0.538 239 R N 0.043 120.342 120.500 -0.334 0.000 1.835 239 R HA 0.212 4.551 4.340 -0.001 0.000 0.162 239 R C 0.953 177.214 176.300 -0.064 0.000 1.911 239 R CA 0.068 56.046 56.100 -0.203 0.000 1.491 239 R CB -0.111 30.009 30.300 -0.300 0.000 1.166 239 R HN 0.196 nan 8.270 nan 0.000 0.478 240 L N 1.300 122.502 121.223 -0.036 0.000 2.270 240 L HA 0.273 4.612 4.340 -0.001 0.000 0.210 240 L C 2.278 179.019 176.870 -0.214 0.000 1.104 240 L CA 1.525 56.321 54.840 -0.074 0.000 0.804 240 L CB -0.454 41.514 42.059 -0.152 0.000 0.937 240 L HN 0.524 nan 8.230 nan 0.000 0.450 241 A N 0.562 123.306 122.820 -0.126 0.000 1.917 241 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 241 A C -0.079 177.445 177.584 -0.099 0.000 1.182 241 A CA 1.860 53.813 52.037 -0.140 0.000 0.633 241 A CB -1.859 17.279 19.000 0.230 0.000 0.819 241 A HN 0.314 nan 8.150 nan 0.000 0.448 242 P HA -0.078 nan 4.420 nan 0.000 0.222 242 P C 0.159 177.395 177.300 -0.106 0.000 1.147 242 P CA 1.530 64.603 63.100 -0.046 0.000 0.790 242 P CB -0.112 31.576 31.700 -0.020 0.000 0.780 243 D N -3.127 117.172 120.400 -0.169 0.000 2.354 243 D HA 0.090 4.730 4.640 -0.001 0.000 0.209 243 D C 0.963 176.927 176.300 -0.560 0.000 1.015 243 D CA 0.602 54.411 54.000 -0.318 0.000 0.867 243 D CB -0.086 40.511 40.800 -0.338 0.000 0.933 243 D HN 0.144 nan 8.370 nan 0.000 0.520 244 F N 0.395 120.088 119.950 -0.430 0.000 2.637 244 F HA 0.398 4.925 4.527 -0.001 0.000 0.284 244 F C 1.090 176.758 175.800 -0.220 0.000 1.105 244 F CA -0.321 57.409 58.000 -0.449 0.000 1.356 244 F CB 0.265 38.673 39.000 -0.987 0.000 1.096 244 F HN -0.221 nan 8.300 nan 0.000 0.616 245 A N 0.719 123.545 122.820 0.010 0.000 2.363 245 A HA 0.591 4.910 4.320 -0.001 0.000 0.270 245 A C 0.258 177.862 177.584 0.032 0.000 1.121 245 A CA 0.459 52.550 52.037 0.090 0.000 0.800 245 A CB 0.036 19.121 19.000 0.142 0.000 1.052 245 A HN 0.286 nan 8.150 nan 0.000 0.493 246 S N 0.331 116.057 115.700 0.043 0.000 2.727 246 S HA 0.379 4.848 4.470 -0.001 0.000 0.278 246 S C 0.255 174.882 174.600 0.046 0.000 1.186 246 S CA 0.230 58.449 58.200 0.031 0.000 0.836 246 S CB 0.760 63.970 63.200 0.016 0.000 1.186 246 S HN 0.552 nan 8.310 nan 0.000 0.499 247 D N 0.474 120.899 120.400 0.042 0.000 2.263 247 D HA 0.118 4.758 4.640 -0.001 0.000 0.208 247 D C 1.238 177.571 176.300 0.056 0.000 0.971 247 D CA 1.519 55.547 54.000 0.046 0.000 0.867 247 D CB -0.195 40.628 40.800 0.039 0.000 0.929 247 D HN 0.750 nan 8.370 nan 0.000 0.492 248 A N -0.988 121.870 122.820 0.063 0.000 2.535 248 A HA 0.714 5.034 4.320 -0.001 0.000 0.273 248 A C 0.232 177.868 177.584 0.087 0.000 1.267 248 A CA 0.224 52.313 52.037 0.087 0.000 0.940 248 A CB 0.287 19.350 19.000 0.105 0.000 1.101 248 A HN 0.224 nan 8.150 nan 0.000 0.521 249 A N -0.658 122.190 122.820 0.047 0.000 2.513 249 A HA 0.635 4.955 4.320 -0.001 0.000 0.296 249 A C -0.426 177.196 177.584 0.064 0.000 1.052 249 A CA -0.264 51.765 52.037 -0.013 0.000 0.714 249 A CB 0.599 19.506 19.000 -0.154 0.000 1.279 249 A HN 0.071 nan 8.150 nan 0.000 0.397 250 T N 2.919 117.531 114.554 0.097 0.000 2.875 250 T HA 0.545 4.894 4.350 -0.001 0.000 0.284 250 T C -0.734 174.120 174.700 0.257 0.000 0.995 250 T CA -0.107 62.089 62.100 0.159 0.000 1.060 250 T CB 0.774 69.725 68.868 0.139 0.000 0.967 250 T HN 0.610 nan 8.240 nan 0.000 0.476 251 W N 2.364 123.684 121.300 0.033 0.000 2.619 251 W HA 0.531 5.190 4.660 -0.001 0.000 0.327 251 W C -1.273 175.255 176.519 0.014 0.000 1.027 251 W CA -0.734 56.612 57.345 0.002 0.000 1.233 251 W CB 1.559 31.034 29.460 0.024 0.000 1.370 251 W HN 0.482 nan 8.180 nan 0.000 0.453 252 S N 3.820 119.186 115.700 -0.557 0.000 2.519 252 S HA 0.604 5.074 4.470 -0.001 0.000 0.309 252 S C -0.419 173.658 174.600 -0.873 0.000 1.100 252 S CA -0.500 57.427 58.200 -0.455 0.000 1.059 252 S CB 1.862 65.059 63.200 -0.004 0.000 1.008 252 S HN 0.518 nan 8.310 nan 0.000 0.478 253 S N 2.409 117.702 115.700 -0.678 0.000 2.672 253 S HA 0.817 5.287 4.470 -0.001 0.000 0.271 253 S C -1.800 172.618 174.600 -0.304 0.000 1.171 253 S CA -0.974 56.837 58.200 -0.649 0.000 0.817 253 S CB 1.714 64.380 63.200 -0.890 0.000 1.150 253 S HN 0.469 nan 8.310 nan 0.000 0.478 254 K N 1.161 121.414 120.400 -0.246 0.000 2.507 254 K HA 0.621 4.941 4.320 -0.001 0.000 0.251 254 K C -0.564 175.949 176.600 -0.146 0.000 0.943 254 K CA -0.025 56.164 56.287 -0.162 0.000 0.794 254 K CB 1.874 34.285 32.500 -0.148 0.000 1.188 254 K HN 1.006 nan 8.250 nan 0.000 0.428 255 T N -0.185 114.311 114.554 -0.096 0.000 2.927 255 T HA 0.832 5.182 4.350 -0.001 0.000 0.281 255 T C 0.197 174.855 174.700 -0.070 0.000 0.998 255 T CA -0.799 61.255 62.100 -0.077 0.000 1.019 255 T CB 1.633 70.467 68.868 -0.056 0.000 1.061 255 T HN 0.575 nan 8.240 nan 0.000 0.518 256 G N 0.324 109.082 108.800 -0.070 0.000 2.719 256 G HA2 0.578 4.538 3.960 -0.001 0.000 0.298 256 G HA3 0.578 4.538 3.960 -0.001 0.000 0.298 256 G C -1.156 173.638 174.900 -0.177 0.000 1.433 256 G CA -0.776 44.270 45.100 -0.090 0.000 1.034 256 G HN 0.854 nan 8.290 nan 0.000 0.517 257 T N 1.588 116.066 114.554 -0.128 0.000 3.011 257 T HA 0.583 4.932 4.350 -0.001 0.000 0.303 257 T C -1.363 173.279 174.700 -0.096 0.000 0.997 257 T CA -0.410 61.615 62.100 -0.126 0.000 1.007 257 T CB 1.519 70.362 68.868 -0.043 0.000 1.017 257 T HN 0.764 nan 8.240 nan 0.000 0.443 258 L N 5.158 126.310 121.223 -0.118 0.000 2.588 258 L HA 0.607 4.947 4.340 -0.001 0.000 0.263 258 L C -0.057 176.775 176.870 -0.064 0.000 0.935 258 L CA -0.407 54.393 54.840 -0.067 0.000 0.891 258 L CB 0.743 42.775 42.059 -0.045 0.000 1.318 258 L HN 0.794 nan 8.230 nan 0.000 0.409 259 L N 1.857 123.058 121.223 -0.037 0.000 5.891 259 L HA -0.401 3.938 4.340 -0.001 0.000 0.053 259 L C 0.814 177.663 176.870 -0.035 0.000 2.528 259 L CA 1.678 56.502 54.840 -0.027 0.000 1.612 259 L CB -0.901 41.146 42.059 -0.020 0.000 2.817 259 L HN 1.030 nan 8.230 nan 0.000 0.990 260 N N 1.020 119.700 118.700 -0.033 0.000 2.268 260 N HA 0.197 4.937 4.740 -0.001 0.000 0.204 260 N C -0.279 175.202 175.510 -0.048 0.000 1.124 260 N CA 0.184 53.216 53.050 -0.029 0.000 0.838 260 N CB -0.192 38.290 38.487 -0.009 0.000 0.994 260 N HN 0.475 nan 8.380 nan 0.000 0.489 261 L N 0.677 121.841 121.223 -0.100 0.000 2.307 261 L HA 0.476 4.816 4.340 -0.001 0.000 0.282 261 L C 0.255 176.925 176.870 -0.333 0.000 1.051 261 L CA -0.550 54.167 54.840 -0.205 0.000 0.804 261 L CB 1.064 42.955 42.059 -0.280 0.000 1.197 261 L HN -0.101 nan 8.230 nan 0.000 0.431 262 R N 2.396 122.693 120.500 -0.340 0.000 2.531 262 R HA 0.481 4.821 4.340 -0.001 0.000 0.293 262 R C -1.465 174.771 176.300 -0.107 0.000 1.124 262 R CA -0.834 55.130 56.100 -0.227 0.000 0.945 262 R CB 1.553 31.817 30.300 -0.060 0.000 1.195 262 R HN 0.550 nan 8.270 nan 0.000 0.433 263 H N 0.944 119.950 119.070 -0.107 0.000 2.797 263 H HA 0.529 5.085 4.556 -0.001 0.000 0.372 263 H C -0.881 174.344 175.328 -0.171 0.000 1.168 263 H CA -1.075 54.867 56.048 -0.178 0.000 1.163 263 H CB 2.439 32.067 29.762 -0.223 0.000 1.778 263 H HN 0.550 nan 8.280 nan 0.000 0.551 264 E N 0.980 121.140 120.200 -0.067 0.000 2.354 264 E HA 0.449 4.798 4.350 -0.001 0.000 0.283 264 E C -1.645 174.867 176.600 -0.147 0.000 0.938 264 E CA -0.720 55.628 56.400 -0.086 0.000 0.777 264 E CB 2.147 31.853 29.700 0.011 0.000 1.222 264 E HN 0.440 nan 8.360 nan 0.000 0.423 265 V N 0.646 120.427 119.914 -0.222 0.000 2.735 265 V HA 1.075 5.195 4.120 -0.001 0.000 0.310 265 V C -0.102 175.786 176.094 -0.343 0.000 1.061 265 V CA 0.319 62.468 62.300 -0.251 0.000 0.913 265 V CB 1.342 32.958 31.823 -0.347 0.000 1.005 265 V HN 0.803 nan 8.190 nan 0.000 0.428 266 G N 1.556 110.099 108.800 -0.428 0.000 2.430 266 G HA2 0.587 4.546 3.960 -0.001 0.000 0.300 266 G HA3 0.587 4.546 3.960 -0.001 0.000 0.300 266 G C -1.977 172.434 174.900 -0.815 0.000 1.330 266 G CA -0.207 44.358 45.100 -0.892 0.000 0.813 266 G HN 1.272 nan 8.290 nan 0.000 0.487 267 V N -0.094 119.205 119.914 -1.024 0.000 2.588 267 V HA 0.676 4.796 4.120 -0.001 0.000 0.304 267 V C -0.404 175.499 176.094 -0.318 0.000 1.042 267 V CA -0.852 60.992 62.300 -0.760 0.000 0.877 267 V CB 1.533 32.400 31.823 -1.593 0.000 0.996 267 V HN 0.900 nan 8.190 nan 0.000 0.425 268 V N 4.806 124.781 119.914 0.100 0.000 2.435 268 V HA 0.572 4.692 4.120 -0.001 0.000 0.290 268 V C -0.242 175.939 176.094 0.146 0.000 1.030 268 V CA -0.080 62.396 62.300 0.293 0.000 0.881 268 V CB 1.704 33.802 31.823 0.458 0.000 0.983 268 V HN 1.008 nan 8.190 nan 0.000 0.445 269 E N 6.184 126.444 120.200 0.100 0.000 2.145 269 E HA 0.426 4.775 4.350 -0.001 0.000 0.262 269 E C -0.926 175.721 176.600 0.078 0.000 0.883 269 E CA -0.571 55.905 56.400 0.128 0.000 0.748 269 E CB 0.926 30.729 29.700 0.172 0.000 1.140 269 E HN 0.760 nan 8.360 nan 0.000 0.417 270 H N 1.153 120.336 119.070 0.188 0.000 2.551 270 H HA 0.140 4.696 4.556 -0.001 0.000 0.358 270 H C 0.935 176.339 175.328 0.128 0.000 1.151 270 H CA -0.096 56.053 56.048 0.167 0.000 1.374 270 H CB 1.724 31.594 29.762 0.180 0.000 1.473 270 H HN 0.690 nan 8.280 nan 0.000 0.574 271 A N 2.039 124.994 122.820 0.225 0.000 2.070 271 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 271 A C 1.551 179.216 177.584 0.135 0.000 1.159 271 A CA 1.673 53.799 52.037 0.150 0.000 0.656 271 A CB -0.340 18.731 19.000 0.119 0.000 0.800 271 A HN 0.767 nan 8.150 nan 0.000 0.453 272 D N -2.732 117.765 120.400 0.161 0.000 2.340 272 D HA 0.293 4.933 4.640 -0.001 0.000 0.220 272 D C 1.146 177.492 176.300 0.076 0.000 1.039 272 D CA 0.994 55.056 54.000 0.104 0.000 0.866 272 D CB -0.309 40.552 40.800 0.102 0.000 0.913 272 D HN 0.701 nan 8.370 nan 0.000 0.523 273 G N -0.440 108.428 108.800 0.113 0.000 2.218 273 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 273 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 273 G C 0.117 175.081 174.900 0.107 0.000 0.994 273 G CA -0.165 44.989 45.100 0.090 0.000 0.637 273 G HN 0.425 nan 8.290 nan 0.000 0.505 274 Q N 0.031 119.874 119.800 0.072 0.000 2.392 274 Q HA 0.521 4.861 4.340 -0.001 0.000 0.262 274 Q C -0.351 175.715 176.000 0.111 0.000 1.003 274 Q CA 0.265 56.052 55.803 -0.025 0.000 0.888 274 Q CB 1.984 30.592 28.738 -0.215 0.000 1.260 274 Q HN 0.247 nan 8.270 nan 0.000 0.435 275 V N 3.390 123.224 119.914 -0.133 0.000 2.623 275 V HA 0.454 4.574 4.120 -0.001 0.000 0.304 275 V C -1.179 174.632 176.094 -0.472 0.000 1.054 275 V CA -0.680 61.546 62.300 -0.123 0.000 0.882 275 V CB 1.161 32.933 31.823 -0.085 0.000 1.002 275 V HN 0.560 nan 8.190 nan 0.000 0.424 276 F N 2.430 122.419 119.950 0.066 0.000 2.520 276 F HA 0.820 5.346 4.527 -0.001 0.000 0.322 276 F C 0.498 176.245 175.800 -0.088 0.000 1.103 276 F CA -0.707 57.316 58.000 0.039 0.000 0.926 276 F CB 1.975 41.065 39.000 0.150 0.000 1.154 276 F HN 0.560 nan 8.300 nan 0.000 0.453 277 A N 2.348 125.196 122.820 0.046 0.000 2.310 277 A HA 0.802 5.121 4.320 -0.001 0.000 0.299 277 A C -1.019 176.587 177.584 0.035 0.000 1.147 277 A CA -0.557 51.437 52.037 -0.071 0.000 0.818 277 A CB 0.798 19.730 19.000 -0.114 0.000 1.096 277 A HN 0.579 nan 8.150 nan 0.000 0.495 278 V N 1.304 121.209 119.914 -0.014 0.000 2.577 278 V HA 0.702 4.822 4.120 -0.001 0.000 0.303 278 V C 0.060 176.142 176.094 -0.020 0.000 1.042 278 V CA -0.173 62.142 62.300 0.025 0.000 0.872 278 V CB 1.447 33.272 31.823 0.003 0.000 0.998 278 V HN 1.295 nan 8.190 nan 0.000 0.423 279 A N 4.485 127.294 122.820 -0.018 0.000 2.359 279 A HA 0.909 5.229 4.320 -0.001 0.000 0.303 279 A C -1.198 176.275 177.584 -0.185 0.000 1.066 279 A CA -0.561 51.420 52.037 -0.092 0.000 0.730 279 A CB 1.865 20.848 19.000 -0.028 0.000 1.211 279 A HN 0.699 nan 8.150 nan 0.000 0.439 280 V N 3.414 123.143 119.914 -0.308 0.000 2.525 280 V HA 0.511 4.630 4.120 -0.001 0.000 0.299 280 V C -1.142 174.665 176.094 -0.478 0.000 1.034 280 V CA -0.299 61.641 62.300 -0.601 0.000 0.863 280 V CB 1.343 32.865 31.823 -0.501 0.000 0.999 280 V HN 0.745 nan 8.190 nan 0.000 0.423 281 L N 4.994 125.893 121.223 -0.538 0.000 2.376 281 L HA 0.816 5.155 4.340 -0.001 0.000 0.275 281 L C 0.145 176.911 176.870 -0.174 0.000 0.987 281 L CA 0.083 54.658 54.840 -0.442 0.000 0.828 281 L CB 2.324 43.995 42.059 -0.645 0.000 1.249 281 L HN 0.863 nan 8.230 nan 0.000 0.409 282 T N -0.497 114.153 114.554 0.161 0.000 2.906 282 T HA 0.862 5.212 4.350 -0.001 0.000 0.295 282 T C -0.948 173.840 174.700 0.147 0.000 1.061 282 T CA -0.827 61.339 62.100 0.111 0.000 1.000 282 T CB 2.201 71.127 68.868 0.098 0.000 1.103 282 T HN 0.590 nan 8.240 nan 0.000 0.486 283 E N 0.581 120.841 120.200 0.101 0.000 2.293 283 E HA 0.602 4.952 4.350 -0.001 0.000 0.270 283 E C -1.012 175.619 176.600 0.051 0.000 0.879 283 E CA -1.036 55.401 56.400 0.062 0.000 0.756 283 E CB 2.048 31.777 29.700 0.048 0.000 1.208 283 E HN 0.542 nan 8.360 nan 0.000 0.428 284 S N 1.415 117.133 115.700 0.030 0.000 2.525 284 S HA 0.129 4.599 4.470 -0.001 0.000 0.290 284 S C 0.204 174.815 174.600 0.020 0.000 1.152 284 S CA -0.379 57.836 58.200 0.026 0.000 1.072 284 S CB 1.515 64.725 63.200 0.017 0.000 1.027 284 S HN 0.538 nan 8.310 nan 0.000 0.500 285 Q N 1.931 121.740 119.800 0.014 0.000 2.425 285 Q HA 0.277 4.616 4.340 -0.001 0.000 0.204 285 Q C -0.176 175.826 176.000 0.004 0.000 0.933 285 Q CA 0.337 56.146 55.803 0.010 0.000 0.939 285 Q CB 0.247 28.985 28.738 -0.000 0.000 1.044 285 Q HN 0.521 nan 8.270 nan 0.000 0.513 286 V N 2.832 122.746 119.914 0.000 0.000 2.406 286 V HA 0.150 4.270 4.120 -0.001 0.000 0.272 286 V C -1.590 174.506 176.094 0.003 0.000 1.043 286 V CA -1.153 61.146 62.300 -0.002 0.000 0.915 286 V CB 1.326 33.146 31.823 -0.005 0.000 0.988 286 V HN 0.151 nan 8.190 nan 0.000 0.466 287 P HA 0.074 nan 4.420 nan 0.000 0.242 287 P C 0.411 177.712 177.300 0.002 0.000 1.197 287 P CA 0.265 63.368 63.100 0.005 0.000 0.765 287 P CB 0.269 31.974 31.700 0.007 0.000 0.936 288 A N 0.855 123.675 122.820 0.001 0.000 2.454 288 A HA 0.103 4.422 4.320 -0.001 0.000 0.260 288 A C 1.123 178.706 177.584 -0.002 0.000 1.106 288 A CA -0.157 51.880 52.037 -0.001 0.000 0.780 288 A CB 0.061 19.061 19.000 -0.001 0.000 1.044 288 A HN -0.079 nan 8.150 nan 0.000 0.498 289 D N 1.278 121.676 120.400 -0.005 0.000 2.144 289 D HA -0.058 4.582 4.640 -0.001 0.000 0.200 289 D C 0.756 177.052 176.300 -0.006 0.000 0.978 289 D CA 1.576 55.571 54.000 -0.008 0.000 0.833 289 D CB 0.055 40.848 40.800 -0.011 0.000 0.961 289 D HN 0.429 nan 8.370 nan 0.000 0.470 290 S N 0.426 116.122 115.700 -0.006 0.000 2.409 290 S HA 0.189 4.658 4.470 -0.001 0.000 0.308 290 S C -0.391 174.211 174.600 0.003 0.000 1.080 290 S CA -0.344 57.853 58.200 -0.005 0.000 1.081 290 S CB -0.057 63.138 63.200 -0.010 0.000 1.009 290 S HN 0.011 nan 8.310 nan 0.000 0.502 291 Q N 4.952 124.759 119.800 0.012 0.000 3.064 291 Q HA 0.237 4.576 4.340 -0.001 0.000 0.258 291 Q C -2.116 173.902 176.000 0.030 0.000 0.972 291 Q CA -1.658 54.155 55.803 0.017 0.000 0.761 291 Q CB 1.509 30.256 28.738 0.016 0.000 1.281 291 Q HN 0.409 nan 8.270 nan 0.000 0.455 292 P HA -0.106 nan 4.420 nan 0.000 0.223 292 P C 1.346 178.667 177.300 0.036 0.000 1.151 292 P CA 0.885 64.011 63.100 0.043 0.000 0.787 292 P CB 0.325 32.045 31.700 0.034 0.000 0.788 293 G N 0.689 109.503 108.800 0.024 0.000 2.418 293 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 293 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 293 G C 1.671 176.587 174.900 0.026 0.000 1.158 293 G CA 0.917 46.029 45.100 0.019 0.000 0.771 293 G HN 0.315 nan 8.290 nan 0.000 0.545 294 A N 0.801 123.639 122.820 0.031 0.000 1.902 294 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 294 A C 2.167 179.785 177.584 0.057 0.000 1.181 294 A CA 1.972 54.035 52.037 0.042 0.000 0.623 294 A CB -0.406 18.618 19.000 0.039 0.000 0.818 294 A HN 0.467 nan 8.150 nan 0.000 0.443 295 E N -0.374 119.860 120.200 0.056 0.000 2.077 295 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 295 E C 2.342 178.973 176.600 0.052 0.000 0.989 295 E CA 0.919 57.355 56.400 0.061 0.000 0.800 295 E CB -0.287 29.462 29.700 0.082 0.000 0.746 295 E HN 0.621 nan 8.360 nan 0.000 0.452 296 A N 1.274 124.118 122.820 0.040 0.000 1.933 296 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 296 A C 2.156 179.755 177.584 0.025 0.000 1.175 296 A CA 1.097 53.147 52.037 0.023 0.000 0.628 296 A CB -0.513 18.494 19.000 0.012 0.000 0.814 296 A HN 0.234 nan 8.150 nan 0.000 0.444 297 L N 0.445 121.689 121.223 0.036 0.000 1.994 297 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 297 L C 2.602 179.517 176.870 0.075 0.000 1.071 297 L CA 2.878 57.740 54.840 0.036 0.000 0.745 297 L CB -0.743 41.338 42.059 0.037 0.000 0.892 297 L HN 0.634 nan 8.230 nan 0.000 0.431 298 M N -1.729 117.954 119.600 0.138 0.000 2.229 298 M HA -0.018 4.462 4.480 -0.001 0.000 0.264 298 M C 2.067 178.520 176.300 0.255 0.000 1.063 298 M CA 1.872 57.341 55.300 0.281 0.000 1.114 298 M CB -0.927 31.842 32.600 0.282 0.000 1.387 298 M HN 0.194 nan 8.290 nan 0.000 0.420 299 A N 0.748 123.649 122.820 0.135 0.000 1.898 299 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 299 A C 2.268 179.887 177.584 0.059 0.000 1.181 299 A CA 1.795 53.899 52.037 0.111 0.000 0.620 299 A CB -0.921 18.101 19.000 0.036 0.000 0.819 299 A HN 0.752 nan 8.150 nan 0.000 0.442 300 Q N 0.023 119.829 119.800 0.009 0.000 2.084 300 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 300 Q C 1.963 177.938 176.000 -0.041 0.000 0.978 300 Q CA 2.138 57.913 55.803 -0.047 0.000 0.844 300 Q CB -0.275 28.436 28.738 -0.046 0.000 0.898 300 Q HN 0.380 nan 8.270 nan 0.000 0.426 301 V N 1.373 121.276 119.914 -0.019 0.000 2.255 301 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 301 V C 2.488 178.588 176.094 0.011 0.000 1.051 301 V CA 2.044 64.285 62.300 -0.097 0.000 1.018 301 V CB -1.208 30.413 31.823 -0.336 0.000 0.641 301 V HN 0.557 nan 8.190 nan 0.000 0.445 302 A N -0.290 122.658 122.820 0.213 0.000 1.902 302 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 302 A C 2.422 180.164 177.584 0.263 0.000 1.181 302 A CA 2.019 54.251 52.037 0.325 0.000 0.623 302 A CB -0.586 18.664 19.000 0.416 0.000 0.818 302 A HN 0.492 nan 8.150 nan 0.000 0.443 303 R N -0.411 120.116 120.500 0.045 0.000 2.081 303 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 303 R C 2.338 178.524 176.300 -0.189 0.000 1.131 303 R CA 1.512 57.407 56.100 -0.340 0.000 0.960 303 R CB -0.223 29.749 30.300 -0.547 0.000 0.856 303 R HN 0.525 nan 8.270 nan 0.000 0.436 304 R N 0.177 120.608 120.500 -0.116 0.000 2.092 304 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 304 R C 2.415 178.670 176.300 -0.075 0.000 1.119 304 R CA 1.145 57.186 56.100 -0.097 0.000 0.970 304 R CB -0.289 29.959 30.300 -0.085 0.000 0.864 304 R HN 0.253 nan 8.270 nan 0.000 0.440 305 L N 0.425 121.621 121.223 -0.046 0.000 1.989 305 L HA -0.217 4.123 4.340 -0.001 0.000 0.211 305 L C 2.858 179.689 176.870 -0.065 0.000 1.071 305 L CA 1.277 56.100 54.840 -0.028 0.000 0.749 305 L CB -0.548 41.527 42.059 0.027 0.000 0.890 305 L HN 0.156 nan 8.230 nan 0.000 0.431 306 R N 0.602 121.051 120.500 -0.086 0.000 2.096 306 R HA -0.203 4.137 4.340 -0.001 0.000 0.240 306 R C 1.791 177.866 176.300 -0.375 0.000 1.139 306 R CA 2.198 58.112 56.100 -0.310 0.000 0.952 306 R CB -0.690 29.499 30.300 -0.184 0.000 0.854 306 R HN 0.373 nan 8.270 nan 0.000 0.436 307 D N -0.072 120.196 120.400 -0.220 0.000 2.123 307 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 307 D C 1.983 178.241 176.300 -0.070 0.000 0.992 307 D CA 1.140 55.050 54.000 -0.149 0.000 0.833 307 D CB -0.260 40.478 40.800 -0.104 0.000 0.954 307 D HN 0.100 nan 8.370 nan 0.000 0.455 308 R N 0.802 121.273 120.500 -0.047 0.000 2.073 308 R HA -0.019 4.321 4.340 -0.001 0.000 0.234 308 R C 2.304 178.650 176.300 0.076 0.000 1.134 308 R CA 1.005 57.117 56.100 0.020 0.000 0.952 308 R CB -0.890 29.406 30.300 -0.007 0.000 0.850 308 R HN 0.193 nan 8.270 nan 0.000 0.433 309 L N -0.023 121.216 121.223 0.028 0.000 2.046 309 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 309 L C 2.771 179.799 176.870 0.263 0.000 1.077 309 L CA 1.869 56.807 54.840 0.164 0.000 0.747 309 L CB -0.458 41.721 42.059 0.199 0.000 0.896 309 L HN 0.233 nan 8.230 nan 0.000 0.432 310 R N 0.435 120.951 120.500 0.027 0.000 2.081 310 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 310 R C 2.127 178.434 176.300 0.012 0.000 1.131 310 R CA 1.637 57.736 56.100 -0.001 0.000 0.960 310 R CB -0.066 30.091 30.300 -0.238 0.000 0.856 310 R HN 0.382 nan 8.270 nan 0.000 0.436 311 E N -0.973 119.320 120.200 0.154 0.000 2.110 311 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 311 E C 1.505 178.360 176.600 0.425 0.000 0.988 311 E CA 1.327 57.927 56.400 0.333 0.000 0.804 311 E CB -0.220 29.664 29.700 0.307 0.000 0.745 311 E HN 0.461 nan 8.360 nan 0.000 0.458 312 W N 0.748 122.180 121.300 0.219 0.000 2.388 312 W HA -0.157 4.503 4.660 -0.000 0.000 0.294 312 W C 2.178 178.839 176.519 0.237 0.000 1.212 312 W CA 1.944 59.431 57.345 0.236 0.000 1.271 312 W CB -0.244 29.243 29.460 0.044 0.000 1.126 312 W HN 0.181 nan 8.180 nan 0.000 0.535 313 H N -2.080 117.137 119.070 0.245 0.000 2.293 313 H HA -0.212 4.343 4.556 -0.001 0.000 0.300 313 H C 2.171 177.454 175.328 -0.074 0.000 1.082 313 H CA 2.597 58.683 56.048 0.064 0.000 1.308 313 H CB -0.449 29.348 29.762 0.057 0.000 1.375 313 H HN 0.242 nan 8.280 nan 0.000 0.495 314 H N -1.828 117.291 119.070 0.082 0.000 2.353 314 H HA -0.089 4.467 4.556 -0.001 0.000 0.300 314 H C 1.344 176.395 175.328 -0.461 0.000 1.090 314 H CA 1.215 57.080 56.048 -0.306 0.000 1.327 314 H CB 0.328 29.673 29.762 -0.695 0.000 1.383 314 H HN 0.538 nan 8.280 nan 0.000 0.508 315 H N -1.826 117.312 119.070 0.114 0.000 2.986 315 H HA 0.187 4.742 4.556 -0.001 0.000 0.267 315 H C 0.129 175.267 175.328 -0.317 0.000 1.072 315 H CA 0.105 56.114 56.048 -0.065 0.000 1.202 315 H CB 0.661 30.403 29.762 -0.033 0.000 1.535 315 H HN 0.363 nan 8.280 nan 0.000 0.522 316 H N 0.000 118.894 119.070 -0.293 0.000 2.539 316 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 316 H CA 0.000 55.719 56.048 -0.549 0.000 1.023 316 H CB 0.000 29.104 29.762 -1.096 0.000 1.292 316 H HN 0.000 nan 8.280 nan 0.000 0.496